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 3h3w_1_D 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 -0.002 114.568 114.554 0.026 0.000 3.025 343 T HA -0.145 4.205 4.350 0.000 0.000 0.270 343 T C 1.360 176.093 174.700 0.054 0.000 1.126 343 T CA 2.047 64.159 62.100 0.021 0.000 1.105 343 T CB -0.566 68.298 68.868 -0.006 0.000 0.884 343 T HN 0.619 nan 8.240 nan 0.000 0.522 344 D N 0.540 120.994 120.400 0.090 0.000 2.123 344 D HA -0.237 4.403 4.640 0.000 0.000 0.196 344 D C 1.641 178.097 176.300 0.260 0.000 0.992 344 D CA 1.323 55.410 54.000 0.145 0.000 0.833 344 D CB -0.409 40.466 40.800 0.125 0.000 0.954 344 D HN 0.579 nan 8.370 nan 0.000 0.455 345 Y N 0.621 120.980 120.300 0.100 0.000 2.483 345 Y HA 0.161 4.711 4.550 0.000 0.000 0.258 345 Y C 1.403 177.373 175.900 0.117 0.000 1.083 345 Y CA 0.345 58.517 58.100 0.120 0.000 1.283 345 Y CB 0.250 38.702 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 2.206 178.541 176.300 0.058 0.000 0.987 346 D CA 2.150 56.257 54.000 0.179 0.000 0.829 346 D CB -0.942 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 -1.006 113.534 114.554 -0.023 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 0.768 62.776 62.100 -0.154 0.000 1.146 347 T CB -0.891 67.785 68.868 -0.319 0.000 0.865 347 T HN -0.012 nan 8.240 nan 0.000 0.435 348 F N 1.732 121.556 119.950 -0.209 0.000 1.993 348 F HA -0.095 4.432 4.527 0.000 0.000 0.297 348 F C 2.905 178.595 175.800 -0.183 0.000 1.177 348 F CA 1.349 59.193 58.000 -0.261 0.000 1.182 348 F CB -1.351 37.363 39.000 -0.476 0.000 0.958 348 F HN -0.080 nan 8.300 nan 0.000 0.496 349 V N -0.563 119.343 119.914 -0.014 0.000 2.313 349 V HA -0.429 3.691 4.120 0.000 0.000 0.261 349 V C 2.396 178.573 176.094 0.138 0.000 1.096 349 V CA 2.297 64.651 62.300 0.089 0.000 1.090 349 V CB -1.149 30.752 31.823 0.131 0.000 0.683 349 V HN 0.472 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 1.689 176.309 174.600 0.032 0.000 0.974 350 S CA 1.367 59.601 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 0.219 120.424 120.200 0.009 0.000 2.110 351 E HA 0.137 4.487 4.350 0.000 0.000 0.193 351 E C 1.968 178.541 176.600 -0.045 0.000 0.950 351 E CA 0.110 56.492 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 0.320 nan 8.360 nan 0.000 0.465 352 R N -0.135 120.329 120.500 -0.060 0.000 2.339 352 R HA 0.018 4.358 4.340 0.000 0.000 0.199 352 R C 0.374 176.311 176.300 -0.606 0.000 1.018 352 R CA 0.720 56.630 56.100 -0.317 0.000 1.036 352 R CB 0.171 30.199 30.300 -0.452 0.000 0.899 352 R HN 0.179 nan 8.270 nan 0.000 0.473 353 F N -2.717 117.179 119.950 -0.089 0.000 3.022 353 F HA 0.230 4.757 4.527 0.000 0.000 0.351 353 F C 1.750 177.546 175.800 -0.007 0.000 1.170 353 F CA -0.424 57.552 58.000 -0.040 0.000 1.066 353 F CB 0.473 39.457 39.000 -0.028 0.000 1.297 353 F HN -0.063 nan 8.300 nan 0.000 0.519 354 G N 0.427 109.291 108.800 0.107 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 46.642 45.100 0.077 0.000 0.747 354 G HN 0.429 nan 8.290 nan 0.000 0.567 355 S N 0.023 115.761 115.700 0.063 0.000 2.461 355 S HA 0.092 4.562 4.470 0.000 0.000 0.228 355 S C 2.034 176.683 174.600 0.081 0.000 1.005 355 S CA 0.904 59.137 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 0.376 121.021 120.570 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 2.624 123.280 120.570 0.143 0.000 2.741 357 I HA -0.071 4.099 4.170 0.000 0.000 0.288 357 I C 0.756 176.943 176.117 0.116 0.000 1.192 357 I CA 0.171 61.546 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 5.459 125.329 119.800 0.116 0.000 2.281 358 Q HA 0.540 4.880 4.340 0.000 0.000 0.215 358 Q C -0.062 176.022 176.000 0.140 0.000 0.867 358 Q CA -0.021 55.845 55.803 0.107 0.000 0.940 358 Q CB 0.681 29.469 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 1.692 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 0.638 120.666 119.914 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 1.175 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 2.342 121.807 119.800 -0.558 0.000 2.391 361 Q HA 0.673 5.013 4.340 0.000 0.000 0.279 361 Q C -1.319 174.556 176.000 -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 0.767 nan 8.270 nan 0.000 0.397 362 T N 2.620 117.141 114.554 -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 0.549 nan 8.240 nan 0.000 0.516 363 F N -1.847 118.119 119.950 0.028 0.000 2.799 363 F HA 0.643 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 -1.264 56.774 58.000 0.063 0.000 0.916 363 F CB 0.837 39.858 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 -1.515 173.437 174.700 0.420 0.000 1.019 364 T CA -0.485 61.764 62.100 0.249 0.000 1.013 364 T CB 1.710 70.666 68.868 0.147 0.000 1.117 364 T HN 0.813 nan 8.240 nan 0.000 0.533 365 D N 1.371 122.004 120.400 0.389 0.000 2.381 365 D HA 0.329 4.970 4.640 0.000 0.000 0.235 365 D C -0.332 176.079 176.300 0.186 0.000 1.068 365 D CA -0.377 53.794 54.000 0.285 0.000 0.832 365 D CB 1.434 42.377 40.800 0.237 0.000 1.101 365 D HN 0.625 nan 8.370 nan 0.000 0.515 366 S N 2.505 118.282 115.700 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 1.100 64.336 63.200 0.059 0.000 1.018 366 S HN 0.750 nan 8.310 nan 0.000 0.511 367 T N 1.815 116.424 114.554 0.092 0.000 5.870 367 T HA -0.139 4.211 4.350 0.000 0.000 0.273 367 T C -0.531 174.243 174.700 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 -2.727 174.084 176.600 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 -0.064 0.000 1.193 369 P CA 0.718 63.860 63.100 0.069 0.000 0.765 369 P CB 1.195 32.914 31.700 0.032 0.000 0.823 370 G N 1.670 110.373 108.800 -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 1.569 121.745 120.300 -0.206 0.000 2.320 371 Y HA 0.662 5.212 4.550 0.000 0.000 0.334 371 Y C 0.577 176.064 175.900 -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 40.043 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 0.803 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 18.946 19.000 -0.329 0.000 1.194 372 A HN 0.592 nan 8.150 nan 0.000 0.479 373 F N 2.863 122.521 119.950 -0.485 0.000 2.492 373 F HA 0.631 5.158 4.527 0.000 0.000 0.327 373 F C 0.417 175.931 175.800 -0.477 0.000 1.079 373 F CA -1.212 56.490 58.000 -0.497 0.000 0.967 373 F CB 1.725 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 0.885 121.394 120.570 -0.102 0.000 2.382 374 I HA 0.764 4.934 4.170 0.000 0.000 0.285 374 I C -0.602 175.529 176.117 0.024 0.000 1.007 374 I CA -0.969 60.290 61.300 -0.069 0.000 1.142 374 I CB 0.947 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 5.302 128.174 122.820 0.087 0.000 2.409 375 A HA 0.786 5.107 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 -0.186 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 1.195 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 3.455 123.993 120.400 0.230 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 -2.036 54.377 56.287 0.210 0.000 0.874 377 K CB 1.056 33.685 32.500 0.215 0.000 1.098 377 K HN 0.320 nan 8.250 nan 0.000 0.458 378 P HA -0.116 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 0.265 63.421 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 1.152 121.595 120.400 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 1.307 57.627 56.287 0.056 0.000 0.942 379 K CB -0.496 32.038 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 0.588 175.184 174.600 -0.007 0.000 1.460 380 S CA -0.535 57.676 58.200 0.017 0.000 1.052 380 S CB 0.008 63.227 63.200 0.032 0.000 1.385 380 S HN 0.746 nan 8.310 nan 0.000 0.490 381 G N 1.293 110.070 108.800 -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 0.468 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 0.444 4.784 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 54.744 54.840 -0.525 0.000 0.846 382 L CB 0.373 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 0.312 120.673 120.300 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 57.035 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 -0.101 nan 8.280 nan 0.000 0.464 384 L N 2.543 123.905 121.223 0.232 0.000 2.506 384 L HA 0.077 4.418 4.340 0.000 0.000 0.281 384 L C 0.937 177.895 176.870 0.146 0.000 1.228 384 L CA 0.303 55.236 54.840 0.156 0.000 0.850 384 L CB 0.665 42.796 42.059 0.120 0.000 1.110 384 L HN 0.692 nan 8.230 nan 0.000 0.496 385 T N 0.338 114.961 114.554 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 -0.079 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 3.211 117.801 114.554 0.060 0.000 2.918 386 T HA -0.115 4.236 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 1.846 63.973 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 4.140 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 64.202 62.300 0.063 0.000 1.035 387 V CB -0.565 31.294 31.823 0.060 0.000 0.673 387 V HN 0.526 nan 8.190 nan 0.000 0.457 388 Q N -0.388 119.471 119.800 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 2.032 57.910 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 0.613 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 0.290 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 1.067 177.698 176.600 0.051 0.000 0.982 390 E CA 0.758 57.180 56.400 0.038 0.000 0.823 390 E CB 0.144 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 1.988 178.454 176.300 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 0.174 0.000 1.115 392 I CA 1.453 62.788 61.300 0.059 0.000 1.392 392 I CB -0.169 37.539 38.000 -0.486 0.000 1.065 392 I HN -0.144 nan 8.210 nan 0.000 0.418 393 K N 0.381 120.830 120.400 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 1.584 57.908 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 -0.180 118.544 118.700 0.041 0.000 2.416 394 N HA -0.021 4.719 4.740 0.000 0.000 0.215 394 N C -0.243 175.170 175.510 -0.162 0.000 1.208 394 N CA -0.084 52.933 53.050 -0.056 0.000 0.834 394 N CB 0.276 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 -0.476 119.914 120.300 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 -0.154 58.055 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 -0.141 121.238 121.223 0.259 0.000 2.141 396 L HA -0.200 4.141 4.340 0.000 0.000 0.209 396 L C 2.044 179.007 176.870 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 0.154 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 1.665 178.307 176.600 0.070 0.000 1.052 397 K CA 1.216 57.534 56.287 0.052 0.000 0.945 397 K CB -0.136 32.372 32.500 0.012 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 0.117 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 1.142 55.227 54.000 0.141 0.000 0.834 398 D CB -0.157 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 1.817 122.155 120.300 0.064 0.000 2.624 399 Y HA 0.103 4.653 4.550 0.000 0.000 0.354 399 Y C -0.289 175.624 175.900 0.021 0.000 1.051 399 Y CA -1.174 56.937 58.100 0.019 0.000 1.377 399 Y CB -0.466 37.990 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 0.158 4.898 4.740 0.000 0.000 0.268 400 N C -1.506 173.929 175.510 -0.125 0.000 1.286 400 N CA 0.048 53.007 53.050 -0.152 0.000 0.896 400 N CB 0.736 39.118 38.487 -0.175 0.000 1.093 400 N HN 0.540 nan 8.380 nan 0.000 0.480 401 L N 0.879 122.085 121.223 -0.029 0.000 2.493 401 L HA 0.610 4.950 4.340 0.000 0.000 0.265 401 L C 0.314 177.171 176.870 -0.021 0.000 0.954 401 L CA -0.504 54.327 54.840 -0.016 0.000 0.844 401 L CB 1.807 43.888 42.059 0.036 0.000 1.302 401 L HN 0.618 nan 8.230 nan 0.000 0.405 402 A N 4.068 126.868 122.820 -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 -1.400 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 0.062 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 -0.168 62.895 63.100 -0.061 0.000 0.770 403 P CB 0.132 31.790 31.700 -0.070 0.000 0.836 404 I N -0.253 120.273 120.570 -0.074 0.000 2.906 404 I HA 0.046 4.216 4.170 0.000 0.000 0.301 404 I C 0.005 176.063 176.117 -0.098 0.000 1.221 404 I CA 0.631 61.888 61.300 -0.072 0.000 1.435 404 I CB -1.175 36.788 38.000 -0.062 0.000 1.345 404 I HN 0.386 nan 8.210 nan 0.000 0.558 405 T N 4.647 119.147 114.554 -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 60.572 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 -0.246 31.202 31.700 -0.421 0.000 0.645 407 S N 1.853 117.412 115.700 -0.235 0.000 2.442 407 S HA 0.590 5.060 4.470 0.000 0.000 0.297 407 S C 0.631 175.185 174.600 -0.077 0.000 1.131 407 S CA -0.878 57.251 58.200 -0.118 0.000 1.092 407 S CB 0.581 63.727 63.200 -0.090 0.000 0.998 407 S HN 0.575 nan 8.310 nan 0.000 0.478 408 I N 1.148 121.690 120.570 -0.048 0.000 2.612 408 I HA 0.820 4.990 4.170 0.000 0.000 0.295 408 I C -0.424 175.710 176.117 0.029 0.000 1.011 408 I CA -0.583 60.704 61.300 -0.021 0.000 1.326 408 I CB 0.211 38.194 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 0.596 4.767 4.170 0.000 0.000 0.303 409 I C -0.790 175.392 176.117 0.109 0.000 1.505 409 I CA -0.793 60.557 61.300 0.082 0.000 0.964 409 I CB 1.289 39.345 38.000 0.093 0.000 1.348 409 I HN 0.525 nan 8.210 nan 0.000 0.508 410 S N 2.960 118.739 115.700 0.132 0.000 2.565 410 S HA 0.634 5.105 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 0.317 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 0.092 nan 4.420 nan 0.000 0.267 411 P C -0.526 176.494 177.300 -0.466 0.000 1.200 411 P CA -0.276 62.669 63.100 -0.258 0.000 0.772 411 P CB 0.269 31.646 31.700 -0.539 0.000 0.855 412 N N 2.017 120.542 118.700 -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 -0.029 52.886 53.050 -0.226 0.000 0.953 412 N CB -0.710 37.682 38.487 -0.158 0.000 1.251 412 N HN 0.257 nan 8.380 nan 0.000 0.502 413 Y N 2.462 122.701 120.300 -0.102 0.000 2.359 413 Y HA 0.195 4.745 4.550 0.000 0.000 0.330 413 Y C 0.618 176.315 175.900 -0.339 0.000 1.143 413 Y CA -0.377 57.531 58.100 -0.320 0.000 1.318 413 Y CB 0.872 39.008 38.460 -0.540 0.000 1.234 413 Y HN 0.233 nan 8.280 nan 0.000 0.522 414 L N 4.996 126.093 121.223 -0.211 0.000 2.313 414 L HA 0.488 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 -0.609 54.160 54.840 -0.118 0.000 0.816 414 L CB 0.807 42.850 42.059 -0.026 0.000 1.236 414 L HN 0.570 nan 8.230 nan 0.000 0.419 415 F N 4.290 124.239 119.950 -0.001 0.000 2.492 415 F HA 0.499 5.026 4.527 0.000 0.000 0.327 415 F C 0.267 175.962 175.800 -0.174 0.000 1.079 415 F CA -0.761 57.191 58.000 -0.081 0.000 0.967 415 F CB 1.846 40.736 39.000 -0.183 0.000 1.169 415 F HN 0.131 nan 8.300 nan 0.000 0.472 416 I N 2.907 123.498 120.570 0.034 0.000 2.355 416 I HA 0.228 4.398 4.170 0.000 0.000 0.288 416 I C -0.145 175.953 176.117 -0.031 0.000 0.999 416 I CA -0.841 60.397 61.300 -0.103 0.000 1.163 416 I CB 1.195 38.998 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 -0.406 176.231 176.600 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 0.009 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 -0.101 174.660 174.700 0.103 0.000 0.984 418 T CA -0.564 61.605 62.100 0.116 0.000 1.049 418 T CB 0.693 69.657 68.868 0.161 0.000 0.947 418 T HN 0.359 nan 8.240 nan 0.000 0.472 419 N N 2.158 120.906 118.700 0.080 0.000 2.696 419 N HA 0.446 5.186 4.740 0.000 0.000 0.246 419 N C -1.232 174.315 175.510 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 0.408 nan 8.380 nan 0.000 0.517 420 L N 1.873 123.135 121.223 0.065 0.000 2.379 420 L HA 0.577 4.917 4.340 0.000 0.000 0.269 420 L C -0.716 176.183 176.870 0.047 0.000 1.084 420 L CA -0.105 54.772 54.840 0.060 0.000 0.802 420 L CB 0.776 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 3.462 123.890 120.400 0.048 0.000 2.601 421 K HA 0.600 4.920 4.320 0.000 0.000 0.249 421 K C -1.768 174.870 176.600 0.063 0.000 0.966 421 K CA -0.541 55.776 56.287 0.050 0.000 0.827 421 K CB 2.122 34.650 32.500 0.046 0.000 1.178 421 K HN 0.355 nan 8.250 nan 0.000 0.437 422 V N 1.954 121.914 119.914 0.075 0.000 2.487 422 V HA 0.413 4.533 4.120 0.000 0.000 0.298 422 V C -0.053 176.139 176.094 0.164 0.000 1.028 422 V CA -0.819 61.537 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 3.530 118.184 114.554 0.167 0.000 2.795 423 T HA 0.743 5.094 4.350 0.000 0.000 0.282 423 T C -0.813 174.022 174.700 0.224 0.000 0.980 423 T CA -0.385 61.833 62.100 0.196 0.000 1.012 423 T CB 0.977 69.940 68.868 0.159 0.000 0.936 423 T HN 0.752 nan 8.240 nan 0.000 0.457 424 Y N 1.681 122.013 120.300 0.054 0.000 2.605 424 Y HA 0.832 5.383 4.550 0.000 0.000 0.343 424 Y C -0.582 175.349 175.900 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 0.856 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 4.722 4.320 0.000 0.000 0.290 425 A C 0.707 178.263 177.584 -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 0.031 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 2.381 179.282 176.870 0.051 0.000 1.072 426 L CA 2.563 57.372 54.840 -0.050 0.000 0.758 426 L CB -0.528 41.493 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 1.130 176.678 175.510 0.063 0.000 1.028 427 N CA 1.166 54.239 53.050 0.038 0.000 0.861 427 N CB -0.187 38.314 38.487 0.024 0.000 1.029 427 N HN 0.207 nan 8.380 nan 0.000 0.428 428 K N 0.418 120.870 120.400 0.087 0.000 2.458 428 K HA 0.185 4.506 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 0.216 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 1.410 43.687 42.059 0.363 0.000 1.218 429 L HN 0.014 nan 8.230 nan 0.000 0.424 430 Q N 2.474 122.298 119.800 0.040 0.000 2.033 430 Q HA -0.021 4.320 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 1.127 56.899 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 0.709 120.780 120.200 -0.215 0.000 2.869 431 E HA 0.158 4.508 4.350 0.000 0.000 0.258 431 E C -0.269 176.340 176.600 0.016 0.000 1.354 431 E CA -0.201 56.055 56.400 -0.239 0.000 1.065 431 E CB 0.375 29.629 29.700 -0.743 0.000 1.215 431 E HN -0.015 nan 8.360 nan 0.000 0.659 432 S N -0.493 115.251 115.700 0.073 0.000 2.593 432 S HA -0.021 4.449 4.470 0.000 0.000 0.269 432 S C 0.947 175.645 174.600 0.163 0.000 1.334 432 S CA -0.113 58.159 58.200 0.120 0.000 1.015 432 S CB 0.441 63.708 63.200 0.111 0.000 0.912 432 S HN 0.458 nan 8.310 nan 0.000 0.541 433 E N 0.767 121.021 120.200 0.090 0.000 2.085 433 E HA -0.227 4.123 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 1.478 57.889 56.400 0.019 0.000 0.801 433 E CB -0.125 29.592 29.700 0.029 0.000 0.743 433 E HN 0.707 nan 8.360 nan 0.000 0.453 434 Q N 0.093 119.936 119.800 0.071 0.000 2.181 434 Q HA -0.216 4.124 4.340 0.000 0.000 0.205 434 Q C 1.619 177.675 176.000 0.094 0.000 0.980 434 Q CA 1.859 57.701 55.803 0.065 0.000 0.862 434 Q CB -0.441 28.339 28.738 0.071 0.000 0.905 434 Q HN 0.428 nan 8.270 nan 0.000 0.429 435 W N -0.181 121.100 121.300 -0.032 0.000 2.380 435 W HA -0.121 4.539 4.660 0.000 0.000 0.317 435 W C 1.711 178.206 176.519 -0.040 0.000 1.196 435 W CA 1.222 58.551 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 1.323 122.539 121.223 -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 2.721 57.379 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 -0.181 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 0.846 109.523 108.800 -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 -0.211 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 2.540 178.373 176.000 -0.278 0.000 0.976 439 Q CA 1.683 57.159 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 -3.183 117.255 120.570 -0.220 0.000 2.494 440 I HA 0.035 4.205 4.170 0.000 0.000 0.250 440 I C 2.099 178.185 176.117 -0.051 0.000 1.112 440 I CA 0.718 61.951 61.300 -0.112 0.000 1.438 440 I CB -0.469 37.475 38.000 -0.094 0.000 1.111 440 I HN 0.121 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 1.635 177.805 176.117 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 37.753 38.000 0.093 0.000 1.092 441 I HN 0.265 nan 8.210 nan 0.000 0.452 442 D N 0.853 121.264 120.400 0.019 0.000 2.120 442 D HA -0.111 4.529 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 0.768 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 4.239 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 0.422 56.785 56.287 0.126 0.000 0.928 443 K CB -0.581 31.987 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 1.676 62.868 61.300 -0.180 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 0.539 120.877 120.400 -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 1.921 178.227 176.300 0.008 0.000 1.117 446 R CA 0.873 57.036 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 -0.281 119.776 120.300 -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 -0.683 36.822 38.460 -1.591 0.000 1.008 447 Y HN -0.035 nan 8.280 nan 0.000 0.527 448 Y N 0.916 120.915 120.300 -0.501 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 2.724 60.585 58.100 -0.398 0.000 1.148 448 Y CB -0.744 37.658 38.460 -0.097 0.000 0.981 448 Y HN 0.281 nan 8.280 nan 0.000 0.507 449 T N -1.930 112.647 114.554 0.039 0.000 2.684 449 T HA -0.216 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 63.867 62.100 0.020 0.000 1.148 449 T CB -0.462 68.436 68.868 0.050 0.000 0.863 449 T HN 0.376 nan 8.240 nan 0.000 0.436 450 E N 1.061 121.222 120.200 -0.067 0.000 2.028 450 E HA -0.096 4.254 4.350 0.000 0.000 0.190 450 E C 1.612 178.149 176.600 -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 -1.170 119.068 120.400 -0.270 0.000 2.417 451 D HA 0.036 4.676 4.640 0.000 0.000 0.207 451 D C 1.316 177.405 176.300 -0.352 0.000 1.075 451 D CA 0.231 54.070 54.000 -0.268 0.000 0.851 451 D CB 1.089 41.777 40.800 -0.188 0.000 0.976 451 D HN -0.004 nan 8.370 nan 0.000 0.505 452 V N 0.264 119.909 119.914 -0.448 0.000 2.996 452 V HA 0.076 4.196 4.120 0.000 0.000 0.235 452 V C 0.505 176.493 176.094 -0.177 0.000 1.205 452 V CA 0.095 62.175 62.300 -0.368 0.000 1.225 452 V CB 0.300 31.759 31.823 -0.608 0.000 0.995 452 V HN -0.006 nan 8.190 nan 0.000 0.484 453 E N 1.760 121.896 120.200 -0.108 0.000 1.774 453 E HA 0.440 4.791 4.350 0.000 0.000 0.265 453 E C -0.901 175.648 176.600 -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 1.084 121.565 120.570 -0.148 0.000 2.793 454 I HA 0.136 4.307 4.170 0.000 0.000 0.295 454 I C -0.824 175.211 176.117 -0.137 0.000 1.610 454 I CA -0.905 60.348 61.300 -0.079 0.000 0.986 454 I CB 1.551 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 5.107 125.060 119.950 0.006 0.000 2.467 455 F HA 0.252 4.779 4.527 0.000 0.000 0.362 455 F C 1.368 177.171 175.800 0.006 0.000 1.090 455 F CA 0.449 58.449 58.000 -0.001 0.000 1.202 455 F CB 0.268 39.271 39.000 0.005 0.000 1.113 455 F HN 0.539 nan 8.300 nan 0.000 0.541 456 N N -0.168 118.613 118.700 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 54.058 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 0.028 115.758 115.700 0.050 0.000 2.600 457 S HA 0.531 5.002 4.470 0.000 0.000 0.265 457 S C 0.497 175.100 174.600 0.006 0.000 1.325 457 S CA 0.190 58.403 58.200 0.022 0.000 1.002 457 S CB 0.885 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 1.256 116.943 115.700 -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 1.082 64.215 63.200 -0.111 0.000 1.121 458 S HN 0.572 nan 8.310 nan 0.000 0.479 459 F N 1.712 121.519 119.950 -0.238 0.000 2.411 459 F HA 0.672 5.199 4.527 0.000 0.000 0.350 459 F C -0.014 175.688 175.800 -0.164 0.000 1.114 459 F CA -0.477 57.397 58.000 -0.211 0.000 1.135 459 F CB 0.669 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 7.511 129.912 122.820 -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 1.748 121.768 120.400 -0.632 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 58.324 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 0.424 115.968 115.700 -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 1.064 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 0.324 nan 8.310 nan 0.000 0.495 463 K N 1.422 121.582 120.400 -0.400 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 1.315 57.317 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 4.379 4.480 0.000 0.000 0.263 464 M C 1.469 177.619 176.300 -0.249 0.000 1.062 464 M CA 1.612 56.457 55.300 -0.758 0.000 1.105 464 M CB -0.302 31.998 32.600 -0.499 0.000 1.385 464 M HN 0.013 nan 8.290 nan 0.000 0.417 465 L N 0.717 121.818 121.223 -0.205 0.000 2.083 465 L HA -0.134 4.206 4.340 0.000 0.000 0.209 465 L C 3.015 179.835 176.870 -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 40.932 42.059 -0.082 0.000 0.899 465 L HN 0.648 nan 8.230 nan 0.000 0.433 466 T N -2.565 111.919 114.554 -0.117 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 0.941 62.972 62.100 -0.115 0.000 1.132 466 T CB -0.354 68.431 68.868 -0.138 0.000 0.878 466 T HN 0.278 nan 8.240 nan 0.000 0.479 467 Y N 1.139 121.305 120.300 -0.223 0.000 2.133 467 Y HA -0.026 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 1.340 59.341 58.100 -0.164 0.000 1.133 467 Y CB -0.433 37.924 38.460 -0.173 0.000 0.987 467 Y HN 0.044 nan 8.280 nan 0.000 0.502 468 V N 0.267 120.208 119.914 0.044 0.000 2.252 468 V HA -0.366 3.754 4.120 0.000 0.000 0.249 468 V C 1.782 177.855 176.094 -0.036 0.000 1.056 468 V CA 2.237 64.535 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 -0.234 120.138 120.400 -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 1.632 55.595 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 0.495 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 0.449 54.339 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 -0.418 122.332 122.820 -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 0.067 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 -0.333 175.924 176.300 -0.071 0.000 1.246 472 D CA -0.578 53.421 54.000 -0.002 0.000 0.795 472 D CB 0.693 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 -0.489 118.627 119.070 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 56.653 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 -0.396 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 2.585 123.205 120.570 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 0.028 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 0.042 0.000 1.069 476 I HN 0.730 nan 8.210 nan 0.000 0.424 477 G N -0.471 108.352 108.800 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 -1.133 173.793 174.900 0.043 0.000 1.627 477 G CA -0.113 45.002 45.100 0.026 0.000 0.893 477 G HN 0.125 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 5.411 4.470 0.000 0.000 0.304 478 S C 0.199 174.818 174.600 0.032 0.000 1.108 478 S CA 0.165 58.386 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 2.188 nan 8.310 nan 0.000 0.511 479 S N -0.409 115.316 115.700 0.040 0.000 2.720 479 S HA 0.967 5.437 4.470 0.000 0.000 0.287 479 S C -0.890 173.735 174.600 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 2.265 nan 8.310 nan 0.000 0.493 480 A N 0.044 122.890 122.820 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 51.532 52.037 0.056 0.000 0.723 480 A CB 1.149 20.189 19.000 0.067 0.000 1.275 480 A HN 0.898 nan 8.150 nan 0.000 0.408 481 T N 2.623 117.214 114.554 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 -0.647 175.481 176.117 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 40.026 38.000 0.071 0.000 1.279 482 I HN 0.437 nan 8.210 nan 0.000 0.454 483 Q N 3.067 122.867 119.800 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 0.449 4.930 4.480 0.000 0.000 0.350 484 M C -1.075 175.236 176.300 0.019 0.000 1.138 484 M CA -0.763 54.493 55.300 -0.074 0.000 1.040 484 M CB 1.629 34.090 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 4.618 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 61.503 62.300 -0.028 0.000 0.842 485 V CB 1.443 33.042 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 -0.174 176.175 176.300 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 0.762 nan 8.270 nan 0.000 0.451 487 E N 2.888 123.193 120.200 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 0.100 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 33.125 31.823 0.095 0.000 0.989 488 V HN 0.748 nan 8.190 nan 0.000 0.475 489 Q N 2.993 122.794 119.800 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 28.798 28.738 -0.040 0.000 0.896 489 Q HN 0.767 nan 8.270 nan 0.000 0.428 490 N N -0.311 118.380 118.700 -0.015 0.000 2.399 490 N HA 0.102 4.842 4.740 0.000 0.000 0.284 490 N C 0.166 175.677 175.510 0.001 0.000 1.025 490 N CA -0.394 52.656 53.050 0.001 0.000 0.885 490 N CB 0.910 39.342 38.487 -0.092 0.000 1.339 490 N HN -0.034 nan 8.380 nan 0.000 0.487 491 F N 3.104 123.035 119.950 -0.031 0.000 2.325 491 F HA 0.117 4.644 4.527 0.000 0.000 0.299 491 F C 1.386 177.241 175.800 0.091 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 2.615 122.158 120.300 -1.262 0.000 2.220 492 Y HA 0.078 4.628 4.550 0.000 0.000 0.291 492 Y C 0.475 176.140 175.900 -0.391 0.000 1.129 492 Y CA 1.294 58.746 58.100 -1.079 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 -0.913 119.268 120.400 -0.365 0.000 2.523 493 K HA 0.389 4.709 4.320 0.000 0.000 0.257 493 K C -0.550 175.547 176.600 -0.838 0.000 0.932 493 K CA -0.522 55.392 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 -0.149 113.607 114.554 -1.330 0.000 2.734 494 T HA 0.195 4.545 4.350 0.000 0.000 0.314 494 T C -2.164 172.176 174.700 -0.601 0.000 1.057 494 T CA -1.057 60.394 62.100 -1.082 0.000 1.047 494 T CB -0.200 67.971 68.868 -1.162 0.000 0.991 494 T HN 0.360 nan 8.240 nan 0.000 0.540 495 P HA 0.059 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 0.407 32.001 31.700 -0.176 0.000 0.898 496 E N 1.557 121.739 120.200 -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 0.072 0.000 1.048 496 E CA 2.647 59.076 56.400 0.047 0.000 0.851 496 E CB -1.654 28.047 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 18.792 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 0.461 4.421 3.960 0.000 0.000 0.308 498 G HA3 0.461 4.421 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 0.137 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 0.329 120.777 120.570 -0.203 0.000 2.433 499 I HA 0.809 4.979 4.170 0.000 0.000 0.292 499 I C -0.349 175.635 176.117 -0.222 0.000 1.001 499 I CA -1.179 59.976 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 -0.230 0.000 2.435 500 K HA 0.426 4.746 4.320 0.000 0.000 0.251 500 K C -1.068 175.405 176.600 -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 0.482 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 0.096 4.646 4.550 0.000 0.000 0.261 501 Y C -0.036 175.878 175.900 0.023 0.000 1.146 501 Y CA -0.074 58.032 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 0.797 119.584 118.700 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 37.028 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 0.133 4.873 4.740 0.000 0.000 0.263 503 N C -1.128 174.478 175.510 0.159 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 1.854 121.738 119.800 0.140 0.000 2.295 504 Q HA 0.424 4.764 4.340 0.000 0.000 0.259 504 Q C -0.135 175.922 176.000 0.094 0.000 0.976 504 Q CA -0.246 55.633 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 1.440 39.448 38.000 0.013 0.000 1.300 505 I HN 0.340 nan 8.210 nan 0.000 0.518 506 K N 0.888 121.371 120.400 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 -0.752 55.597 56.287 0.105 0.000 0.935 506 K CB 0.334 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 0.451 120.851 120.400 -0.000 0.000 2.382 507 D HA 0.106 4.746 4.640 0.000 0.000 0.245 507 D C 0.093 176.455 176.300 0.104 0.000 1.120 507 D CA 0.508 54.478 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 0.136 120.757 120.500 0.201 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 1.155 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 0.229 116.034 115.700 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 59.016 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 0.374 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 -0.938 175.438 176.300 0.128 0.000 1.623 510 M CA 0.726 56.114 55.300 0.147 0.000 1.065 510 M CB -0.265 32.419 32.600 0.141 0.000 2.025 510 M HN 0.509 nan 8.290 nan 0.000 0.461 511 E N 3.668 123.965 120.200 0.163 0.000 2.343 511 E HA 0.400 4.750 4.350 0.000 0.000 0.286 511 E C -1.193 175.542 176.600 0.226 0.000 0.915 511 E CA -0.937 55.545 56.400 0.137 0.000 0.784 511 E CB 0.936 30.706 29.700 0.116 0.000 1.251 511 E HN 0.641 nan 8.360 nan 0.000 0.407 512 S N 2.566 118.354 115.700 0.146 0.000 2.634 512 S HA 0.269 4.739 4.470 0.000 0.000 0.261 512 S C 0.407 175.153 174.600 0.243 0.000 1.271 512 S CA -0.169 58.150 58.200 0.199 0.000 0.985 512 S CB 0.375 63.664 63.200 0.149 0.000 0.968 512 S HN 0.731 nan 8.310 nan 0.000 0.568 513 N N -0.149 118.730 118.700 0.299 0.000 2.374 513 N HA 0.397 5.137 4.740 0.000 0.000 0.284 513 N C -0.363 175.179 175.510 0.053 0.000 1.280 513 N CA -0.320 52.860 53.050 0.218 0.000 0.963 513 N CB -0.319 38.339 38.487 0.285 0.000 1.141 513 N HN 0.805 nan 8.380 nan 0.000 0.565 514 T N -2.536 112.013 114.554 -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 -0.191 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 -0.276 175.564 175.800 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 40.100 39.000 -0.069 0.000 1.230 515 F HN 0.505 nan 8.300 nan 0.000 0.450 516 S N 2.972 118.823 115.700 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 0.268 0.000 1.286 516 S CA -0.365 57.930 58.200 0.159 0.000 1.066 516 S CB 0.170 63.401 63.200 0.052 0.000 0.884 516 S HN 0.557 nan 8.310 nan 0.000 0.491 517 F N 3.345 123.300 119.950 0.010 0.000 2.422 517 F HA 0.522 5.050 4.527 0.000 0.000 0.333 517 F C -0.082 175.507 175.800 -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 39.877 39.000 -0.059 0.000 1.156 517 F HN 0.436 nan 8.300 nan 0.000 0.483 518 N N 2.989 120.911 118.700 -1.297 0.000 2.546 518 N HA 0.147 4.887 4.740 0.000 0.000 0.238 518 N C 0.529 175.183 175.510 -1.427 0.000 0.984 518 N CA 0.219 52.629 53.050 -1.067 0.000 0.935 518 N CB 1.182 39.333 38.487 -0.560 0.000 1.122 518 N HN 0.758 nan 8.380 nan 0.000 0.510 519 S N 2.714 117.731 115.700 -1.137 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 1.382 59.235 58.200 -0.579 0.000 1.043 519 S CB -0.542 62.574 63.200 -0.140 0.000 0.986 519 S HN 0.786 nan 8.310 nan 0.000 0.423 520 G N 0.428 109.093 108.800 -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 -0.316 44.701 45.100 -0.139 0.000 0.723 520 G HN 0.642 nan 8.290 nan 0.000 0.491 521 R N 0.912 121.382 120.500 -0.051 0.000 2.560 521 R HA 0.585 4.925 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 -0.356 55.733 56.100 -0.018 0.000 1.140 521 R CB 0.720 31.029 30.300 0.015 0.000 1.073 521 R HN 0.232 nan 8.270 nan 0.000 0.527 522 K N 1.084 121.475 120.400 -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 2.129 122.039 119.914 -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 -0.017 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 3.582 123.494 119.914 -0.003 0.000 5.842 524 V HA -0.167 3.953 4.120 0.000 0.000 0.251 524 V C -0.524 175.569 176.094 -0.001 0.000 0.667 524 V CA 1.120 63.419 62.300 -0.002 0.000 0.844 524 V CB -1.930 29.893 31.823 0.000 0.000 0.924 524 V HN 1.020 nan 8.190 nan 0.000 0.443 525 N N 3.095 121.794 118.700 -0.003 0.000 2.540 525 N HA 0.509 5.249 4.740 0.000 0.000 0.275 525 N C -1.977 173.531 175.510 -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 -0.036 nan 4.420 nan 0.000 0.228 526 P C 0.058 177.356 177.300 -0.003 0.000 1.151 526 P CA 0.850 63.949 63.100 -0.003 0.000 0.770 526 P CB 0.393 32.092 31.700 -0.002 0.000 0.786 527 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 1.240 177.538 176.300 -0.004 0.000 0.989 527 D CA 1.503 55.502 54.000 -0.003 0.000 0.827 527 D CB -0.794 40.004 40.800 -0.002 0.000 0.966 527 D HN 0.097 nan 8.370 nan 0.000 0.456 528 T N -0.870 113.680 114.554 -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 1.766 110.562 108.800 -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 0.173 177.037 176.870 -0.009 0.000 1.183 530 L CA 0.239 55.074 54.840 -0.008 0.000 1.056 530 L CB 1.110 43.164 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 -1.129 175.458 176.600 -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 32.051 29.700 -0.018 0.000 1.337 531 E HN -0.050 nan 8.360 nan 0.000 0.394 532 E N 1.261 121.449 120.200 -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 1.488 31.174 29.700 -0.023 0.000 1.159 532 E HN 0.318 nan 8.360 nan 0.000 0.401 533 D N 1.431 121.797 120.400 -0.057 0.000 2.477 533 D HA 0.165 4.806 4.640 0.000 0.000 0.239 533 D C -0.651 175.588 176.300 -0.101 0.000 1.102 533 D CA -0.622 53.328 54.000 -0.082 0.000 0.901 533 D CB 0.801 41.537 40.800 -0.106 0.000 1.026 533 D HN 0.026 nan 8.370 nan 0.000 0.515 534 V N 4.180 124.048 119.914 -0.076 0.000 2.621 534 V HA -0.115 4.005 4.120 0.000 0.000 0.300 534 V C -0.075 175.920 176.094 -0.164 0.000 1.031 534 V CA 0.710 62.972 62.300 -0.064 0.000 1.210 534 V CB -0.465 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 6.617 127.755 121.223 -0.142 0.000 2.415 535 L HA 0.572 4.913 4.340 0.000 0.000 0.268 535 L C -0.612 176.191 176.870 -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 42.662 42.059 -0.214 0.000 1.215 535 L HN 0.512 nan 8.230 nan 0.000 0.419 536 Y N -1.450 118.863 120.300 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 0.014 0.000 1.201 536 Y HN 0.496 nan 8.280 nan 0.000 0.458 537 D N 1.584 122.080 120.400 0.160 0.000 2.341 537 D HA 0.342 4.982 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 0.462 54.482 54.000 0.034 0.000 0.888 537 D CB 1.114 41.902 40.800 -0.021 0.000 1.192 537 D HN 0.512 nan 8.370 nan 0.000 0.462 538 V N -0.079 119.682 119.914 -0.255 0.000 3.106 538 V HA 0.371 4.492 4.120 0.000 0.000 0.280 538 V C -0.740 174.882 176.094 -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 3.953 124.121 120.500 -0.552 0.000 2.885 539 R HA 0.849 5.189 4.340 0.000 0.000 0.260 539 R C -1.218 174.923 176.300 -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 -0.085 120.385 120.570 -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 -0.480 0.000 1.238 540 I HN 0.309 nan 8.210 nan 0.000 0.445 541 V N 4.194 124.010 119.914 -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 1.840 33.636 31.823 -0.046 0.000 1.096 541 V HN 0.933 nan 8.190 nan 0.000 0.452 542 S N 0.350 116.042 115.700 -0.013 0.000 2.568 542 S HA 0.783 5.254 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 0.032 58.247 58.200 0.026 0.000 1.009 542 S CB 1.930 65.176 63.200 0.076 0.000 1.069 542 S HN 1.157 nan 8.310 nan 0.000 0.500 543 T N -0.361 114.276 114.554 0.137 0.000 2.889 543 T HA 0.506 4.857 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 61.444 62.100 0.213 0.000 0.966 543 T CB 0.346 69.337 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 0.158 0.000 2.382 544 D HA 0.219 4.859 4.640 0.000 0.000 0.245 544 D C 0.392 176.696 176.300 0.007 0.000 1.120 544 D CA -0.049 53.968 54.000 0.028 0.000 0.890 544 D CB 0.629 41.437 40.800 0.013 0.000 1.201 544 D HN 0.410 nan 8.370 nan 0.000 0.433 545 R N 1.854 122.227 120.500 -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 0.027 56.053 56.100 -0.123 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 1.129 121.563 120.400 0.057 0.000 2.398 546 D HA 0.016 4.656 4.640 0.000 0.000 0.264 546 D C -0.547 175.772 176.300 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 -1.119 114.600 115.700 0.031 0.000 2.531 547 S HA 0.195 4.665 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 0.736 63.949 63.200 0.021 0.000 0.899 547 S HN 0.871 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 0.826 177.461 176.600 0.059 0.000 1.338 548 K CA 1.207 57.519 56.287 0.042 0.000 0.963 548 K CB -2.284 30.240 32.500 0.039 0.000 1.267 548 K HN 2.033 nan 8.250 nan 0.000 0.448 549 G N -0.093 108.746 108.800 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 0.049 175.061 174.900 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 1.240 121.910 120.570 0.167 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 1.221 39.300 38.000 0.132 0.000 1.340 550 I HN 0.143 nan 8.210 nan 0.000 0.455 551 G N 5.617 114.619 108.800 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 -0.710 174.289 174.900 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 0.201 120.662 120.400 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 -0.491 61.757 62.300 -0.085 0.000 0.935 553 V CB -0.383 31.457 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 -0.606 175.371 176.117 -0.234 0.000 1.001 554 I CA -0.769 60.337 61.300 -0.324 0.000 1.129 554 I CB 2.045 39.670 38.000 -0.625 0.000 1.308 554 I HN 0.483 nan 8.210 nan 0.000 0.466 555 I N 3.891 124.420 120.570 -0.069 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 -0.442 60.861 61.300 0.005 0.000 1.098 555 I CB 1.332 39.362 38.000 0.051 0.000 1.266 555 I HN 0.960 nan 8.210 nan 0.000 0.434 556 G N 7.257 116.030 108.800 -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 0.546 63.041 63.100 -1.007 0.000 0.765 557 P CB 0.280 31.555 31.700 -0.709 0.000 0.823 558 F N 0.744 120.564 119.950 -0.216 0.000 2.664 558 F HA 0.647 5.175 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 1.292 40.302 39.000 0.016 0.000 1.378 558 F HN 0.103 nan 8.300 nan 0.000 0.495 559 A N 1.055 123.999 122.820 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 0.335 116.149 115.700 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 3.225 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 2.213 111.086 108.800 0.122 0.000 2.553 561 G HA2 -0.309 3.651 3.960 0.000 0.000 0.218 561 G HA3 -0.309 3.651 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 0.999 nan 8.290 nan 0.000 0.577 562 D N -0.369 120.120 120.400 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 40.927 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 -0.318 0.000 0.850 563 V CB 1.381 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 -0.378 174.338 174.700 0.028 0.000 0.949 564 T CA -0.529 61.567 62.100 -0.007 0.000 1.101 564 T CB 0.731 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 3.394 123.639 120.200 0.074 0.000 2.187 565 E HA 0.437 4.787 4.350 0.000 0.000 0.268 565 E C -0.215 176.428 176.600 0.071 0.000 0.896 565 E CA -0.988 55.475 56.400 0.106 0.000 0.766 565 E CB 1.302 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 1.949 120.688 118.700 0.066 0.000 2.405 566 N HA 0.134 4.874 4.740 0.000 0.000 0.285 566 N C -0.770 174.771 175.510 0.051 0.000 1.262 566 N CA -0.904 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 1.059 121.283 120.200 0.040 0.000 2.480 567 E HA -0.096 4.254 4.350 0.000 0.000 0.258 567 E C -0.119 176.506 176.600 0.042 0.000 0.984 567 E CA 0.589 57.011 56.400 0.038 0.000 0.930 567 E CB 0.059 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 3.700 122.429 118.700 0.047 0.000 2.432 568 N HA -0.194 4.547 4.740 0.000 0.000 0.210 568 N C -0.069 175.484 175.510 0.071 0.000 1.660 568 N CA 0.324 53.405 53.050 0.053 0.000 3.341 568 N CB -1.422 37.095 38.487 0.050 0.000 1.487 568 N HN 0.445 nan 8.380 nan 0.000 1.116 569 I N 2.263 122.883 120.570 0.084 0.000 2.278 569 I HA 0.227 4.397 4.170 0.000 0.000 0.300 569 I C -0.228 175.975 176.117 0.143 0.000 1.174 569 I CA 0.404 61.778 61.300 0.123 0.000 1.347 569 I CB 0.004 38.076 38.000 0.119 0.000 1.473 569 I HN 0.318 nan 8.210 nan 0.000 0.595 570 Q N 6.175 126.036 119.800 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 54.169 55.803 0.036 0.000 0.806 570 Q CB 1.914 30.667 28.738 0.024 0.000 1.419 570 Q HN 0.180 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 0.329 63.134 63.100 -0.491 0.000 0.759 571 P CB 0.134 31.663 31.700 -0.283 0.000 0.782 572 Y N 2.516 122.698 120.300 -0.197 0.000 2.346 572 Y HA 0.349 4.899 4.550 0.000 0.000 0.330 572 Y C 0.446 176.373 175.900 0.044 0.000 1.178 572 Y CA 0.502 58.583 58.100 -0.031 0.000 1.331 572 Y CB 0.820 39.281 38.460 0.003 0.000 1.253 572 Y HN 0.278 nan 8.280 nan 0.000 0.529 573 T N 4.372 118.546 114.554 -0.633 0.000 2.949 573 T HA 0.569 4.919 4.350 0.000 0.000 0.300 573 T C 0.052 174.391 174.700 -0.602 0.000 0.988 573 T CA 0.104 61.970 62.100 -0.390 0.000 0.993 573 T CB 0.370 69.106 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 0.207 45.233 45.100 -0.124 0.000 0.830 574 G HN 0.769 nan 8.290 nan 0.000 0.771 575 N N 1.436 120.018 118.700 -0.197 0.000 2.678 575 N HA -0.189 4.552 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 53.797 53.050 -0.459 0.000 0.757 575 N CB -0.370 37.954 38.487 -0.273 0.000 1.135 575 N HN 0.617 nan 8.380 nan 0.000 0.565 576 D N 0.120 120.437 120.400 -0.139 0.000 2.706 576 D HA 0.157 4.798 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 -0.128 53.876 54.000 0.006 0.000 0.828 576 D CB -0.648 40.223 40.800 0.118 0.000 1.015 576 D HN 0.460 nan 8.370 nan 0.000 0.484 577 F N -2.123 117.821 119.950 -0.011 0.000 2.923 577 F HA 0.505 5.032 4.527 0.000 0.000 0.323 577 F C -1.031 174.723 175.800 -0.077 0.000 1.189 577 F CA -1.491 56.482 58.000 -0.046 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 2.025 120.880 118.700 0.258 0.000 2.437 578 N HA 0.266 5.006 4.740 0.000 0.000 0.259 578 N C -1.042 174.586 175.510 0.197 0.000 0.983 578 N CA -0.630 52.487 53.050 0.112 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 1.080 121.505 120.400 0.042 0.000 2.102 579 K HA 0.388 4.708 4.320 0.000 0.000 0.244 579 K C 0.081 176.779 176.600 0.164 0.000 1.021 579 K CA -0.622 55.744 56.287 0.133 0.000 0.913 579 K CB 0.626 33.147 32.500 0.034 0.000 1.062 579 K HN 0.302 nan 8.250 nan 0.000 0.485 580 L N -1.701 119.660 121.223 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 -1.389 53.519 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 1.607 124.446 122.820 0.031 0.000 2.566 581 A HA 0.373 4.693 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 0.407 52.452 52.037 0.014 0.000 0.757 581 A CB -1.082 17.921 19.000 0.004 0.000 0.979 581 A HN 0.816 nan 8.150 nan 0.000 0.508 582 N N -0.156 118.544 118.700 0.001 0.000 2.469 582 N HA 0.682 5.422 4.740 0.000 0.000 0.286 582 N C 0.222 175.725 175.510 -0.012 0.000 1.275 582 N CA -0.322 52.720 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 -1.304 114.386 115.700 -0.018 0.000 2.744 583 S HA 0.270 4.740 4.470 0.000 0.000 0.265 583 S C -0.831 173.759 174.600 -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 1.241 121.621 120.400 -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 1.275 42.023 40.800 -0.085 0.000 1.183 584 D HN 0.197 nan 8.370 nan 0.000 0.502 585 G N 0.999 109.771 108.800 -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 1.852 122.301 120.500 -0.086 0.000 2.473 586 R HA 0.295 4.635 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 31.888 30.300 -0.314 0.000 1.173 586 R HN 0.484 nan 8.270 nan 0.000 0.464 587 D N 1.702 122.103 120.400 0.001 0.000 2.740 587 D HA 0.010 4.650 4.640 0.000 0.000 0.305 587 D C -0.662 175.780 176.300 0.238 0.000 1.583 587 D CA -0.445 53.647 54.000 0.153 0.000 0.790 587 D CB 0.460 41.355 40.800 0.158 0.000 1.187 587 D HN 0.270 nan 8.370 nan 0.000 0.447 588 K N 1.390 121.863 120.400 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 0.853 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 1.063 121.481 120.300 0.196 0.000 2.335 589 Y HA 0.304 4.855 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 0.018 0.000 1.235 589 Y HN 0.338 nan 8.280 nan 0.000 0.492 590 Y N -0.516 119.917 120.300 0.222 0.000 2.602 590 Y HA 0.601 5.151 4.550 0.000 0.000 0.342 590 Y C -0.725 175.188 175.900 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 4.328 124.346 119.914 0.173 0.000 2.370 591 V HA 0.496 4.616 4.120 0.000 0.000 0.283 591 V C -0.005 176.133 176.094 0.073 0.000 1.023 591 V CA -0.653 61.675 62.300 0.047 0.000 0.857 591 V CB 0.482 32.349 31.823 0.074 0.000 0.985 591 V HN 0.628 nan 8.190 nan 0.000 0.443 592 I N 1.368 121.958 120.570 0.034 0.000 3.436 592 I HA 0.949 5.120 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 -0.687 60.659 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 2.027 110.959 108.800 0.221 0.000 2.461 593 G HA2 -0.196 3.765 3.960 0.000 0.000 0.965 593 G HA3 -0.196 3.765 3.960 0.000 0.000 0.965 593 G C -0.294 174.716 174.900 0.184 0.000 1.389 593 G CA 1.206 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 -2.578 117.734 120.200 0.186 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 0.081 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 1.534 122.113 120.570 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 60.853 61.300 -0.110 0.000 1.267 595 I CB 0.876 38.623 38.000 -0.421 0.000 1.386 595 I HN 0.555 nan 8.210 nan 0.000 0.476 596 N N 4.271 122.950 118.700 -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 0.045 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 3.083 123.426 120.300 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 -0.979 37.519 38.460 0.064 0.000 0.970 597 Y HN 0.602 nan 8.280 nan 0.000 0.498 598 P HA -0.071 nan 4.420 nan 0.000 0.217 598 P C 0.754 178.107 177.300 0.089 0.000 1.151 598 P CA 2.017 65.194 63.100 0.128 0.000 0.828 598 P CB -0.016 31.744 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 0.103 177.713 177.584 0.043 0.000 1.259 599 A CA 0.013 52.078 52.037 0.048 0.000 0.870 599 A CB -1.373 17.648 19.000 0.035 0.000 0.927 599 A HN 0.243 nan 8.150 nan 0.000 0.497 600 D N 0.311 120.748 120.400 0.061 0.000 4.847 600 D HA -0.125 4.516 4.640 0.000 0.000 0.182 600 D C -0.230 176.082 176.300 0.021 0.000 1.235 600 D CA 1.280 55.312 54.000 0.055 0.000 0.808 600 D CB -1.660 39.207 40.800 0.111 0.000 1.100 600 D HN 0.560 nan 8.370 nan 0.000 0.586 601 V N -0.246 119.669 119.914 0.002 0.000 2.735 601 V HA 0.711 4.832 4.120 0.000 0.000 0.310 601 V C 0.481 176.570 176.094 -0.008 0.000 1.061 601 V CA -1.194 61.100 62.300 -0.011 0.000 0.913 601 V CB 2.305 34.127 31.823 -0.001 0.000 1.005 601 V HN 0.320 nan 8.190 nan 0.000 0.428 602 I N 4.083 124.644 120.570 -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 -0.413 60.902 61.300 0.025 0.000 1.083 602 I CB 1.714 39.732 38.000 0.031 0.000 1.223 602 I HN 0.797 nan 8.210 nan 0.000 0.443 603 Y N 7.578 127.854 120.300 -0.040 0.000 2.429 603 Y HA 0.684 5.234 4.550 0.000 0.000 0.342 603 Y C -1.202 174.726 175.900 0.047 0.000 1.004 603 Y CA -0.595 57.441 58.100 -0.106 0.000 1.075 603 Y CB 1.696 40.103 38.460 -0.088 0.000 1.214 603 Y HN 0.641 nan 8.280 nan 0.000 0.455 604 W N 5.879 126.828 121.300 -0.585 0.000 3.137 604 W HA 0.580 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 55.885 57.345 -0.389 0.000 1.183 604 W CB 1.145 30.465 29.460 -0.233 0.000 1.424 604 W HN 0.530 nan 8.180 nan 0.000 0.566 605 N N 3.088 121.776 118.700 -0.020 0.000 2.629 605 N HA 0.141 4.881 4.740 0.000 0.000 0.277 605 N C 0.435 175.853 175.510 -0.154 0.000 1.188 605 N CA -0.409 52.549 53.050 -0.154 0.000 0.835 605 N CB 1.201 39.661 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 -0.296 0.000 1.140 606 I CA 1.257 62.224 61.300 -0.556 0.000 1.404 606 I CB -1.563 35.765 38.000 -1.121 0.000 1.075 606 I HN 0.599 nan 8.210 nan 0.000 0.433 607 A N 0.945 123.642 122.820 -0.204 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 1.536 53.652 52.037 0.131 0.000 0.640 607 A CB -0.695 18.437 19.000 0.221 0.000 0.811 607 A HN 0.431 nan 8.150 nan 0.000 0.451 608 K N -0.417 120.009 120.400 0.043 0.000 2.589 608 K HA -0.062 4.258 4.320 0.000 0.000 0.195 608 K C 0.808 177.435 176.600 0.046 0.000 1.040 608 K CA 1.233 57.556 56.287 0.060 0.000 0.950 608 K CB -0.488 32.058 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 0.780 53.864 53.050 0.058 0.000 0.715 610 N CB -1.271 37.229 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 0.244 4.584 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 1.572 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 -1.627 113.101 114.554 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 0.251 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 0.048 0.000 0.979 612 T HN 0.470 nan 8.240 nan 0.000 0.544 613 S N 1.305 116.933 115.700 -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 1.822 60.113 58.200 0.152 0.000 1.053 613 S CB -0.570 62.536 63.200 -0.157 0.000 0.886 613 S HN 0.862 nan 8.310 nan 0.000 0.456 614 E N 1.093 121.376 120.200 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 1.165 57.613 56.400 0.079 0.000 0.828 614 E CB -0.116 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 -0.363 120.069 120.400 0.053 0.000 2.365 615 K HA 0.004 4.324 4.320 0.000 0.000 0.199 615 K C -0.124 176.251 176.600 -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 1.276 121.342 119.950 0.193 0.000 2.458 616 F HA 0.228 4.755 4.527 0.000 0.000 0.336 616 F C 0.527 176.286 175.800 -0.069 0.000 1.114 616 F CA -0.970 57.088 58.000 0.097 0.000 0.987 616 F CB 1.212 40.245 39.000 0.055 0.000 1.130 616 F HN -0.188 nan 8.300 nan 0.000 0.458 617 E N 3.698 123.940 120.200 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 -0.159 56.237 56.400 -0.006 0.000 1.542 617 E CB 0.233 29.924 29.700 -0.016 0.000 1.369 617 E HN 0.495 nan 8.360 nan 0.000 0.493 618 V N -2.506 117.283 119.914 -0.209 0.000 3.230 618 V HA 0.311 4.431 4.120 0.000 0.000 0.302 618 V C -0.174 175.729 176.094 -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 34.029 31.823 -0.345 0.000 1.097 618 V HN 0.146 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 0.120 176.218 176.000 0.164 0.000 0.755 619 Q CA 0.879 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 1.001 nan 8.270 nan 0.000 0.450 620 T N 0.663 115.240 114.554 0.039 0.000 2.909 620 T HA 0.744 5.094 4.350 0.000 0.000 0.299 620 T C -0.658 174.073 174.700 0.052 0.000 1.073 620 T CA -0.528 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 0.054 120.684 120.570 0.101 0.000 3.467 621 I HA 0.847 5.017 4.170 0.000 0.000 0.314 621 I C -1.597 174.586 176.117 0.109 0.000 1.177 621 I CA -1.349 60.029 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 1.561 121.814 120.200 0.089 0.000 2.246 622 E HA 0.559 4.909 4.350 0.000 0.000 0.266 622 E C -1.703 174.777 176.600 -0.199 0.000 0.880 622 E CA -0.602 55.752 56.400 -0.077 0.000 0.762 622 E CB 2.929 32.547 29.700 -0.137 0.000 1.180 622 E HN 0.392 nan 8.360 nan 0.000 0.416 623 L N 3.693 124.800 121.223 -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 -0.321 54.496 54.840 -0.038 0.000 0.812 623 L CB 0.184 42.332 42.059 0.149 0.000 1.223 623 L HN 0.513 nan 8.230 nan 0.000 0.421 624 Y N 1.794 122.198 120.300 0.174 0.000 2.596 624 Y HA 0.829 5.379 4.550 0.000 0.000 0.326 624 Y C 0.283 176.206 175.900 0.039 0.000 1.167 624 Y CA -0.530 57.623 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 -0.951 114.800 115.700 0.085 0.000 2.714 625 S HA 0.185 4.655 4.470 0.000 0.000 0.297 625 S C -2.288 172.249 174.600 -0.106 0.000 0.993 625 S CA -1.269 56.898 58.200 -0.055 0.000 0.844 625 S CB 0.493 63.544 63.200 -0.249 0.000 1.043 625 S HN 0.502 nan 8.310 nan 0.000 0.457 626 D N 3.253 123.628 120.400 -0.042 0.000 2.312 626 D HA 0.522 5.162 4.640 0.000 0.000 0.252 626 D C -2.293 173.980 176.300 -0.046 0.000 1.150 626 D CA -0.660 53.322 54.000 -0.029 0.000 0.870 626 D CB 0.643 41.447 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 -0.216 62.873 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 -1.372 113.208 114.554 0.043 0.000 2.894 628 T HA 0.021 4.372 4.350 0.000 0.000 0.258 628 T C 0.403 175.133 174.700 0.048 0.000 1.043 628 T CA 1.264 63.395 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 0.810 121.245 120.400 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 0.649 41.496 40.800 0.078 0.000 1.183 629 D HN -0.099 nan 8.370 nan 0.000 0.613 630 D N -0.596 119.816 120.400 0.019 0.000 2.462 630 D HA 0.181 4.822 4.640 0.000 0.000 0.221 630 D C -0.713 175.565 176.300 -0.035 0.000 1.173 630 D CA 0.147 54.155 54.000 0.014 0.000 0.831 630 D CB 0.766 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 2.362 122.230 119.914 -0.077 0.000 2.409 631 V HA 0.417 4.537 4.120 0.000 0.000 0.290 631 V C 0.011 175.831 176.094 -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 1.689 122.009 120.570 -0.416 0.000 2.693 632 I HA 0.846 5.016 4.170 0.000 0.000 0.303 632 I C -1.328 174.486 176.117 -0.506 0.000 1.025 632 I CA -0.411 60.663 61.300 -0.377 0.000 1.086 632 I CB 2.103 40.077 38.000 -0.045 0.000 1.268 632 I HN 0.369 nan 8.210 nan 0.000 0.440 633 F N 1.882 121.869 119.950 0.061 0.000 2.561 633 F HA 0.724 5.251 4.527 0.000 0.000 0.321 633 F C 0.421 176.231 175.800 0.017 0.000 1.065 633 F CA -0.571 57.451 58.000 0.036 0.000 0.934 633 F CB 2.400 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 -0.923 113.755 114.554 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 71.690 68.868 0.009 0.000 1.123 634 T HN 0.774 nan 8.240 nan 0.000 0.512 635 R N -1.036 119.472 120.500 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 55.282 56.100 -0.019 0.000 0.924 635 R CB 0.617 30.891 30.300 -0.043 0.000 1.514 635 R HN 0.636 nan 8.270 nan 0.000 0.417 636 D N 0.904 121.194 120.400 -0.184 0.000 2.433 636 D HA 0.116 4.756 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 2.011 55.767 54.000 -0.406 0.000 0.989 636 D CB 0.263 40.813 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 0.503 175.348 174.900 -0.091 0.000 0.975 637 G CA 0.440 45.329 45.100 -0.352 0.000 0.644 637 G HN 0.507 nan 8.290 nan 0.000 0.537 638 S N -0.401 115.219 115.700 -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 -0.272 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 -1.369 175.373 176.870 -0.213 0.000 0.965 639 L CA -0.317 54.270 54.840 -0.422 0.000 0.833 639 L CB 1.411 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 4.794 125.277 120.570 -0.144 0.000 2.385 640 I HA 0.632 4.802 4.170 0.000 0.000 0.294 640 I C -0.705 175.438 176.117 0.044 0.000 0.988 640 I CA -0.574 60.690 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 -1.840 174.257 176.094 0.006 0.000 1.192 641 V CA -0.589 61.771 62.300 0.100 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 5.481 125.143 119.950 -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 -0.752 0.000 1.108 642 F CB 0.968 38.903 39.000 -1.775 0.000 1.293 642 F HN 0.493 nan 8.300 nan 0.000 0.478 643 E N 5.119 125.010 120.200 -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 30.401 29.700 -0.277 0.000 1.315 643 E HN 0.837 nan 8.360 nan 0.000 0.422 644 N N 1.283 119.464 118.700 -0.864 0.000 2.354 644 N HA -0.139 4.601 4.740 0.000 0.000 0.179 644 N C 1.015 176.288 175.510 -0.395 0.000 1.021 644 N CA 1.048 53.639 53.050 -0.766 0.000 0.887 644 N CB 0.404 38.377 38.487 -0.857 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 -0.113 4.528 4.640 0.000 0.000 0.234 645 D C 1.244 177.431 176.300 -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 -1.665 119.413 121.223 -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 0.639 120.917 120.500 -0.370 0.000 2.681 647 R HA 0.382 4.722 4.340 0.000 0.000 0.277 647 R C -2.368 173.640 176.300 -0.487 0.000 1.563 647 R CA -1.851 53.938 56.100 -0.519 0.000 1.673 647 R CB 0.269 30.206 30.300 -0.604 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 31.864 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 0.871 176.846 176.000 -0.041 0.000 0.978 649 Q CA 1.135 56.802 55.803 -0.227 0.000 0.897 649 Q CB -0.876 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 0.389 4.939 4.550 0.000 0.000 0.259 650 Y C 0.276 176.201 175.900 0.042 0.000 1.179 650 Y CA -0.778 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 2.480 44.668 42.059 0.216 0.000 1.310 651 L HN 0.010 nan 8.230 nan 0.000 0.409 652 T N 2.641 117.243 114.554 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 -0.575 61.554 62.100 0.049 0.000 0.993 652 T CB 1.475 70.363 68.868 0.034 0.000 1.045 652 T HN 0.385 nan 8.240 nan 0.000 0.454 653 I N 3.170 123.762 120.570 0.035 0.000 2.389 653 I HA 0.380 4.551 4.170 0.000 0.000 0.288 653 I C -0.856 175.275 176.117 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 39.688 38.000 0.021 0.000 1.288 653 I HN 0.653 nan 8.210 nan 0.000 0.444 654 D N 7.515 127.932 120.400 0.028 0.000 2.303 654 D HA 0.507 5.147 4.640 0.000 0.000 0.236 654 D C -0.402 175.930 176.300 0.054 0.000 1.068 654 D CA -0.376 53.640 54.000 0.027 0.000 0.830 654 D CB 2.313 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 4.752 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 0.853 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 1.871 122.226 120.200 0.258 0.000 2.316 656 E HA 0.381 4.732 4.350 0.000 0.000 0.254 656 E C -2.641 173.945 176.600 -0.023 0.000 0.902 656 E CA -1.830 54.648 56.400 0.130 0.000 0.801 656 E CB 1.820 31.592 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 1.786 122.157 120.570 -0.331 0.000 2.603 658 I HA 0.421 4.592 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 1.603 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 2.288 117.954 115.700 -0.056 0.000 3.517 659 S HA 0.437 4.907 4.470 0.000 0.000 0.173 659 S C -1.015 173.573 174.600 -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 0.699 120.494 119.800 -0.007 0.000 3.335 660 Q HA 0.374 4.714 4.340 0.000 0.000 0.185 660 Q C -0.888 175.117 176.000 0.007 0.000 0.811 660 Q CA 0.061 55.862 55.803 -0.003 0.000 1.205 660 Q CB 1.217 29.952 28.738 -0.005 0.000 1.580 660 Q HN 0.358 nan 8.270 nan 0.000 0.587 661 L N -0.156 121.078 121.223 0.019 0.000 5.628 661 L HA 0.082 4.422 4.340 0.000 0.000 0.576 661 L C 0.341 177.244 176.870 0.056 0.000 0.620 661 L CA 0.751 55.608 54.840 0.027 0.000 2.455 661 L CB -0.168 41.891 42.059 0.000 0.000 2.059 661 L HN 0.761 nan 8.230 nan 0.000 0.569 662 E N 1.813 122.047 120.200 0.056 0.000 2.307 662 E HA -0.209 4.141 4.350 0.000 0.000 0.201 662 E C -0.650 176.056 176.600 0.177 0.000 1.379 662 E CA 0.932 57.378 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 -0.804 118.298 119.070 0.053 0.000 3.027 663 H HA -0.015 4.542 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 56.032 56.048 0.094 0.000 1.637 663 H CB -0.051 29.748 29.762 0.062 0.000 2.214 663 H HN 0.405 nan 8.280 nan 0.000 0.451 664 H N 3.388 122.565 119.070 0.177 0.000 2.924 664 H HA 0.445 5.002 4.556 0.000 0.000 0.229 664 H C -0.255 175.232 175.328 0.265 0.000 1.345 664 H CA -0.181 55.974 56.048 0.177 0.000 1.044 664 H CB 0.343 30.152 29.762 0.079 0.000 2.221 664 H HN 0.725 nan 8.280 nan 0.000 0.574 665 H N 0.000 119.137 119.070 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