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_F 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 -0.001 114.568 114.554 0.026 0.000 3.025 343 T HA -0.145 4.205 4.350 0.000 0.000 0.270 343 T C 1.360 176.092 174.700 0.054 0.000 1.126 343 T CA 2.046 64.158 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 1.640 178.096 176.300 0.260 0.000 0.992 344 D CA 1.321 55.408 54.000 0.145 0.000 0.833 344 D CB -0.408 40.467 40.800 0.125 0.000 0.954 344 D HN 0.579 nan 8.370 nan 0.000 0.455 345 Y N 0.618 120.978 120.300 0.100 0.000 2.483 345 Y HA 0.161 4.711 4.550 0.000 0.000 0.258 345 Y C 1.402 177.373 175.900 0.117 0.000 1.083 345 Y CA 0.342 58.515 58.100 0.120 0.000 1.283 345 Y CB 0.251 38.703 38.460 -0.013 0.000 1.178 345 Y HN -0.185 nan 8.280 nan 0.000 0.515 346 D N -0.257 120.321 120.400 0.297 0.000 2.117 346 D HA -0.181 4.459 4.640 0.000 0.000 0.197 346 D C 2.206 178.541 176.300 0.058 0.000 0.987 346 D CA 2.151 56.258 54.000 0.179 0.000 0.829 346 D CB -0.942 39.894 40.800 0.059 0.000 0.961 346 D HN 0.515 nan 8.370 nan 0.000 0.460 347 T N -1.004 113.536 114.554 -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 0.770 62.777 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 2.905 178.596 175.800 -0.183 0.000 1.177 348 F CA 1.352 59.195 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 -0.079 nan 8.300 nan 0.000 0.496 349 V N -0.562 119.344 119.914 -0.013 0.000 2.313 349 V HA -0.429 3.691 4.120 0.000 0.000 0.261 349 V C 2.397 178.574 176.094 0.138 0.000 1.096 349 V CA 2.298 64.651 62.300 0.089 0.000 1.090 349 V CB -1.151 30.750 31.823 0.131 0.000 0.683 349 V HN 0.473 nan 8.190 nan 0.000 0.452 350 S N -1.836 113.901 115.700 0.062 0.000 2.595 350 S HA -0.137 4.333 4.470 0.000 0.000 0.235 350 S C 1.690 176.310 174.600 0.032 0.000 0.974 350 S CA 1.372 59.606 58.200 0.056 0.000 0.942 350 S CB -0.214 62.996 63.200 0.016 0.000 0.766 350 S HN 0.779 nan 8.310 nan 0.000 0.536 351 E N 0.216 120.422 120.200 0.009 0.000 2.110 351 E HA 0.137 4.487 4.350 0.000 0.000 0.193 351 E C 1.970 178.543 176.600 -0.045 0.000 0.950 351 E CA 0.111 56.493 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 0.375 176.311 176.300 -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 -2.716 117.180 119.950 -0.089 0.000 3.022 353 F HA 0.230 4.757 4.527 0.000 0.000 0.351 353 F C 1.749 177.545 175.800 -0.007 0.000 1.170 353 F CA -0.424 57.552 58.000 -0.040 0.000 1.066 353 F CB 0.474 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 0.426 109.291 108.800 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 1.641 176.582 174.900 0.070 0.000 1.107 354 G CA 1.495 46.641 45.100 0.077 0.000 0.747 354 G HN 0.429 nan 8.290 nan 0.000 0.567 355 S N 0.024 115.761 115.700 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 0.905 59.138 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 0.374 121.018 120.570 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 -0.707 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 2.627 123.283 120.570 0.143 0.000 2.741 357 I HA -0.071 4.099 4.170 0.000 0.000 0.288 357 I C 0.756 176.942 176.117 0.116 0.000 1.192 357 I CA 0.172 61.547 61.300 0.125 0.000 1.426 357 I CB 0.980 39.050 38.000 0.116 0.000 1.367 357 I HN 0.636 nan 8.210 nan 0.000 0.563 358 Q N 5.460 125.330 119.800 0.116 0.000 2.281 358 Q HA 0.540 4.880 4.340 0.000 0.000 0.215 358 Q C -0.062 176.022 176.000 0.140 0.000 0.867 358 Q CA -0.022 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 1.693 20.922 19.000 0.382 0.000 1.289 359 A HN 0.272 nan 8.150 nan 0.000 0.401 360 V N 0.636 120.665 119.914 0.191 0.000 2.623 360 V HA 0.863 4.983 4.120 0.000 0.000 0.304 360 V C -0.594 175.322 176.094 -0.297 0.000 1.054 360 V CA -0.552 61.724 62.300 -0.041 0.000 0.882 360 V CB 1.175 33.014 31.823 0.026 0.000 1.002 360 V HN 1.180 nan 8.190 nan 0.000 0.424 361 Q N 2.341 121.806 119.800 -0.558 0.000 2.391 361 Q HA 0.672 5.012 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 -0.477 55.038 55.803 -0.479 0.000 0.836 361 Q CB 2.804 31.023 28.738 -0.865 0.000 1.414 361 Q HN 0.768 nan 8.270 nan 0.000 0.397 362 T N 2.625 117.146 114.554 -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 61.774 62.100 0.000 0.000 1.025 362 T CB 0.530 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 0.643 5.170 4.527 0.000 0.000 0.316 363 F C -0.579 175.321 175.800 0.167 0.000 1.155 363 F CA -1.264 56.774 58.000 0.063 0.000 0.916 363 F CB 0.836 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 -0.956 113.768 114.554 0.283 0.000 2.948 364 T HA 0.494 4.844 4.350 0.000 0.000 0.285 364 T C -1.513 173.439 174.700 0.420 0.000 1.019 364 T CA -0.485 61.765 62.100 0.249 0.000 1.013 364 T CB 1.708 70.664 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 0.389 0.000 2.381 365 D HA 0.329 4.969 4.640 0.000 0.000 0.235 365 D C -0.332 176.079 176.300 0.186 0.000 1.068 365 D CA -0.377 53.794 54.000 0.285 0.000 0.832 365 D CB 1.433 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 2.506 118.283 115.700 0.128 0.000 2.457 366 S HA 0.312 4.782 4.470 0.000 0.000 0.294 366 S C 1.111 175.760 174.600 0.082 0.000 1.201 366 S CA 0.095 58.349 58.200 0.089 0.000 1.112 366 S CB 1.100 64.335 63.200 0.059 0.000 1.018 366 S HN 0.750 nan 8.310 nan 0.000 0.511 367 T N 1.814 116.424 114.554 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 -1.472 67.438 68.868 0.071 0.000 0.566 367 T HN 0.526 nan 8.240 nan 0.000 0.311 368 K N 3.598 124.110 120.400 0.188 0.000 2.518 368 K HA 0.365 4.685 4.320 0.000 0.000 0.244 368 K C -2.727 174.083 176.600 0.350 0.000 1.232 368 K CA -1.827 54.643 56.287 0.305 0.000 1.189 368 K CB 0.988 33.706 32.500 0.363 0.000 1.737 368 K HN 0.457 nan 8.250 nan 0.000 0.333 369 P HA -0.021 nan 4.420 nan 0.000 0.265 369 P C 0.798 178.060 177.300 -0.063 0.000 1.193 369 P CA 0.718 63.859 63.100 0.069 0.000 0.765 369 P CB 1.196 32.915 31.700 0.033 0.000 0.823 370 G N 1.672 110.375 108.800 -0.162 0.000 2.279 370 G HA2 -0.224 3.736 3.960 0.000 0.000 0.223 370 G HA3 -0.224 3.736 3.960 0.000 0.000 0.223 370 G C -0.480 174.107 174.900 -0.522 0.000 1.015 370 G CA -0.398 44.468 45.100 -0.389 0.000 0.621 370 G HN 0.503 nan 8.290 nan 0.000 0.506 371 Y N 1.568 121.745 120.300 -0.206 0.000 2.320 371 Y HA 0.662 5.212 4.550 0.000 0.000 0.334 371 Y C 0.577 176.064 175.900 -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 4.572 127.008 122.820 -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 -0.766 0.000 1.159 372 A CA -0.569 51.122 52.037 -0.576 0.000 0.799 372 A CB 0.144 18.947 19.000 -0.329 0.000 1.194 372 A HN 0.592 nan 8.150 nan 0.000 0.479 373 F N 2.862 122.521 119.950 -0.485 0.000 2.492 373 F HA 0.631 5.158 4.527 0.000 0.000 0.327 373 F C 0.416 175.930 175.800 -0.477 0.000 1.079 373 F CA -1.212 56.490 58.000 -0.497 0.000 0.967 373 F CB 1.726 40.340 39.000 -0.644 0.000 1.169 373 F HN 0.475 nan 8.300 nan 0.000 0.472 374 I N 0.884 121.393 120.570 -0.102 0.000 2.382 374 I HA 0.764 4.934 4.170 0.000 0.000 0.285 374 I C -0.604 175.528 176.117 0.024 0.000 1.007 374 I CA -0.969 60.290 61.300 -0.069 0.000 1.142 374 I CB 0.949 38.892 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 0.787 5.107 4.320 0.000 0.000 0.262 375 A C 0.179 177.840 177.584 0.127 0.000 1.113 375 A CA -0.187 51.942 52.037 0.154 0.000 0.790 375 A CB 0.451 19.622 19.000 0.285 0.000 1.046 375 A HN 1.194 nan 8.150 nan 0.000 0.496 376 A N 2.709 125.626 122.820 0.160 0.000 2.398 376 A HA 0.653 4.973 4.320 0.000 0.000 0.301 376 A C -0.372 177.334 177.584 0.202 0.000 1.041 376 A CA -0.683 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 3.454 123.992 120.400 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 -2.036 54.377 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 -0.115 nan 4.420 nan 0.000 0.263 378 P C -0.375 176.969 177.300 0.073 0.000 1.175 378 P CA 0.264 63.420 63.100 0.094 0.000 0.761 378 P CB 0.584 32.327 31.700 0.071 0.000 0.794 379 K N 1.151 121.595 120.400 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 1.309 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 0.539 116.260 115.700 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 0.007 63.226 63.200 0.032 0.000 1.385 380 S HN 0.747 nan 8.310 nan 0.000 0.490 381 G N 1.292 110.069 108.800 -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 -0.146 44.896 45.100 -0.097 0.000 1.079 381 G HN 0.468 nan 8.290 nan 0.000 0.586 382 L N -1.180 119.895 121.223 -0.248 0.000 2.541 382 L HA 0.443 4.783 4.340 0.000 0.000 0.187 382 L C 0.171 176.804 176.870 -0.395 0.000 1.098 382 L CA 0.220 54.745 54.840 -0.524 0.000 0.846 382 L CB 0.375 41.841 42.059 -0.987 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 0.094 0.000 0.960 383 Y CA -1.142 57.034 58.100 0.126 0.000 1.134 383 Y CB 0.767 39.291 38.460 0.107 0.000 1.166 383 Y HN -0.102 nan 8.280 nan 0.000 0.464 384 L N 2.543 123.906 121.223 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 0.306 55.239 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 0.336 114.959 114.554 0.115 0.000 2.897 385 T HA 0.006 4.357 4.350 0.000 0.000 0.294 385 T C 1.211 175.956 174.700 0.076 0.000 1.004 385 T CA -0.079 62.078 62.100 0.095 0.000 1.106 385 T CB 1.304 70.222 68.868 0.083 0.000 0.949 385 T HN 0.820 nan 8.240 nan 0.000 0.520 386 T N 3.208 117.798 114.554 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 1.848 63.975 62.100 0.045 0.000 1.114 386 T CB -0.409 68.478 68.868 0.030 0.000 0.855 386 T HN 0.465 nan 8.240 nan 0.000 0.518 387 V N 0.161 120.109 119.914 0.056 0.000 2.379 387 V HA 0.020 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 1.864 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 2.030 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 -0.164 120.373 120.500 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 0.730 56.849 56.100 0.032 0.000 1.000 389 R CB 0.146 30.468 30.300 0.037 0.000 0.910 389 R HN 0.289 nan 8.270 nan 0.000 0.455 390 E N 0.548 120.776 120.200 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 0.756 57.178 56.400 0.037 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 1.140 121.599 120.400 0.099 0.000 2.084 391 D HA -0.159 4.482 4.640 0.000 0.000 0.194 391 D C 1.988 178.453 176.300 0.275 0.000 0.990 391 D CA 0.729 54.828 54.000 0.165 0.000 0.826 391 D CB -0.288 40.694 40.800 0.304 0.000 0.971 391 D HN 0.115 nan 8.370 nan 0.000 0.453 392 I N 1.111 121.811 120.570 0.218 0.000 2.286 392 I HA -0.211 3.960 4.170 0.000 0.000 0.248 392 I C 1.954 178.175 176.117 0.174 0.000 1.115 392 I CA 1.451 62.786 61.300 0.059 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 0.381 120.831 120.400 0.082 0.000 2.148 393 K HA -0.113 4.207 4.320 0.000 0.000 0.204 393 K C 1.249 177.898 176.600 0.081 0.000 1.050 393 K CA 1.584 57.908 56.287 0.061 0.000 0.942 393 K CB -0.245 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 -0.180 118.545 118.700 0.041 0.000 2.416 394 N HA -0.021 4.719 4.740 0.000 0.000 0.215 394 N C -0.243 175.170 175.510 -0.162 0.000 1.208 394 N CA -0.084 52.932 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 -0.478 119.912 120.300 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 0.327 38.944 38.460 0.261 0.000 1.143 395 Y HN 0.106 nan 8.280 nan 0.000 0.523 396 L N -0.140 121.238 121.223 0.259 0.000 2.141 396 L HA -0.199 4.141 4.340 0.000 0.000 0.209 396 L C 2.043 179.007 176.870 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 -0.327 120.131 120.400 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 1.213 57.532 56.287 0.052 0.000 0.945 397 K CB -0.135 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 0.460 120.931 120.400 0.118 0.000 2.108 398 D HA -0.204 4.436 4.640 0.000 0.000 0.190 398 D C 0.025 176.414 176.300 0.148 0.000 0.995 398 D CA 1.141 55.226 54.000 0.141 0.000 0.834 398 D CB -0.157 40.773 40.800 0.216 0.000 0.967 398 D HN 0.059 nan 8.370 nan 0.000 0.446 399 Y N 1.815 122.153 120.300 0.064 0.000 2.584 399 Y HA 0.103 4.653 4.550 0.000 0.000 0.351 399 Y C -0.290 175.622 175.900 0.020 0.000 1.030 399 Y CA -1.174 56.937 58.100 0.019 0.000 1.332 399 Y CB -0.465 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 5.628 124.188 118.700 -0.233 0.000 2.414 400 N HA 0.160 4.900 4.740 0.000 0.000 0.268 400 N C -1.507 173.928 175.510 -0.125 0.000 1.286 400 N CA 0.045 53.003 53.050 -0.152 0.000 0.896 400 N CB 0.740 39.121 38.487 -0.175 0.000 1.093 400 N HN 0.540 nan 8.380 nan 0.000 0.480 401 L N 0.877 122.083 121.223 -0.029 0.000 2.493 401 L HA 0.610 4.950 4.340 0.000 0.000 0.265 401 L C 0.313 177.171 176.870 -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 43.887 42.059 0.036 0.000 1.302 401 L HN 0.619 nan 8.230 nan 0.000 0.405 402 A N 4.068 126.868 122.820 -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 -1.401 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 -0.167 62.896 63.100 -0.061 0.000 0.770 403 P CB 0.131 31.789 31.700 -0.070 0.000 0.836 404 I N -0.250 120.275 120.570 -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 0.630 61.887 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 4.648 119.148 114.554 -0.090 0.000 2.881 405 T HA 0.658 5.008 4.350 0.000 0.000 0.291 405 T C -2.660 171.946 174.700 -0.157 0.000 0.990 405 T CA -1.459 60.572 62.100 -0.116 0.000 0.976 405 T CB 1.680 70.508 68.868 -0.068 0.000 0.970 405 T HN 0.765 nan 8.240 nan 0.000 0.438 406 P HA -0.163 nan 4.420 nan 0.000 0.257 406 P C -0.509 176.653 177.300 -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 31.201 31.700 -0.421 0.000 0.645 407 S N 1.855 117.414 115.700 -0.235 0.000 2.442 407 S HA 0.590 5.060 4.470 0.000 0.000 0.297 407 S C 0.632 175.186 174.600 -0.077 0.000 1.131 407 S CA -0.878 57.251 58.200 -0.118 0.000 1.092 407 S CB 0.580 63.726 63.200 -0.090 0.000 0.998 407 S HN 0.575 nan 8.310 nan 0.000 0.478 408 I N 1.147 121.688 120.570 -0.048 0.000 2.612 408 I HA 0.820 4.990 4.170 0.000 0.000 0.295 408 I C -0.425 175.710 176.117 0.029 0.000 1.011 408 I CA -0.583 60.704 61.300 -0.021 0.000 1.326 408 I CB 0.213 38.196 38.000 -0.028 0.000 1.427 408 I HN 0.651 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 4.767 4.170 0.000 0.000 0.303 409 I C -0.791 175.392 176.117 0.108 0.000 1.505 409 I CA -0.791 60.558 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 2.960 118.739 115.700 0.132 0.000 2.565 410 S HA 0.634 5.105 4.470 0.000 0.000 0.274 410 S C -2.468 172.185 174.600 0.088 0.000 1.309 410 S CA -0.698 57.609 58.200 0.178 0.000 1.043 410 S CB 0.317 63.722 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 -0.276 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 2.020 120.545 118.700 -0.292 0.000 2.448 412 N HA 0.065 4.805 4.740 0.000 0.000 0.250 412 N C -1.056 174.277 175.510 -0.295 0.000 1.136 412 N CA -0.028 52.886 53.050 -0.226 0.000 0.953 412 N CB -0.712 37.680 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 0.619 176.316 175.900 -0.339 0.000 1.143 413 Y CA -0.376 57.532 58.100 -0.320 0.000 1.318 413 Y CB 0.871 39.007 38.460 -0.540 0.000 1.234 413 Y HN 0.233 nan 8.280 nan 0.000 0.522 414 L N 4.997 126.093 121.223 -0.211 0.000 2.313 414 L HA 0.488 4.829 4.340 0.000 0.000 0.283 414 L C -1.464 175.248 176.870 -0.263 0.000 1.013 414 L CA -0.609 54.160 54.840 -0.118 0.000 0.816 414 L CB 0.809 42.852 42.059 -0.026 0.000 1.236 414 L HN 0.571 nan 8.230 nan 0.000 0.419 415 F N 4.288 124.237 119.950 -0.001 0.000 2.492 415 F HA 0.499 5.026 4.527 0.000 0.000 0.327 415 F C 0.267 175.962 175.800 -0.174 0.000 1.079 415 F CA -0.760 57.191 58.000 -0.081 0.000 0.967 415 F CB 1.847 40.737 39.000 -0.183 0.000 1.169 415 F HN 0.131 nan 8.300 nan 0.000 0.472 416 I N 2.908 123.499 120.570 0.034 0.000 2.355 416 I HA 0.228 4.398 4.170 0.000 0.000 0.288 416 I C -0.146 175.953 176.117 -0.031 0.000 0.999 416 I CA -0.841 60.398 61.300 -0.103 0.000 1.163 416 I CB 1.195 38.997 38.000 -0.330 0.000 1.316 416 I HN 0.422 nan 8.210 nan 0.000 0.454 417 K N 5.337 125.702 120.400 -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 0.707 33.212 32.500 0.009 0.000 1.123 417 K HN 0.540 nan 8.250 nan 0.000 0.473 418 T N 3.209 117.834 114.554 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 -0.564 61.605 62.100 0.116 0.000 1.049 418 T CB 0.692 69.656 68.868 0.161 0.000 0.947 418 T HN 0.360 nan 8.240 nan 0.000 0.472 419 N N 2.161 120.908 118.700 0.079 0.000 2.696 419 N HA 0.446 5.186 4.740 0.000 0.000 0.246 419 N C -1.231 174.315 175.510 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 1.872 123.134 121.223 0.065 0.000 2.379 420 L HA 0.577 4.917 4.340 0.000 0.000 0.269 420 L C -0.715 176.183 176.870 0.047 0.000 1.084 420 L CA -0.105 54.771 54.840 0.060 0.000 0.802 420 L CB 0.776 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 3.462 123.891 120.400 0.048 0.000 2.601 421 K HA 0.600 4.920 4.320 0.000 0.000 0.249 421 K C -1.767 174.870 176.600 0.063 0.000 0.966 421 K CA -0.540 55.777 56.287 0.050 0.000 0.827 421 K CB 2.122 34.649 32.500 0.046 0.000 1.178 421 K HN 0.355 nan 8.250 nan 0.000 0.437 422 V N 1.956 121.915 119.914 0.076 0.000 2.487 422 V HA 0.413 4.533 4.120 0.000 0.000 0.298 422 V C -0.053 176.139 176.094 0.164 0.000 1.028 422 V CA -0.819 61.538 62.300 0.094 0.000 0.860 422 V CB 1.643 33.503 31.823 0.062 0.000 0.991 422 V HN 0.856 nan 8.190 nan 0.000 0.427 423 T N 3.525 118.179 114.554 0.167 0.000 2.795 423 T HA 0.744 5.094 4.350 0.000 0.000 0.282 423 T C -0.813 174.022 174.700 0.223 0.000 0.980 423 T CA -0.385 61.832 62.100 0.196 0.000 1.012 423 T CB 0.980 69.943 68.868 0.159 0.000 0.936 423 T HN 0.752 nan 8.240 nan 0.000 0.457 424 Y N 1.678 122.011 120.300 0.054 0.000 2.605 424 Y HA 0.833 5.383 4.550 0.000 0.000 0.343 424 Y C -0.582 175.349 175.900 0.052 0.000 1.036 424 Y CA -2.158 55.972 58.100 0.050 0.000 1.065 424 Y CB 0.951 39.446 38.460 0.057 0.000 1.288 424 Y HN 0.857 nan 8.280 nan 0.000 0.481 425 A N 3.272 126.108 122.820 0.026 0.000 2.309 425 A HA 0.402 4.722 4.320 0.000 0.000 0.290 425 A C 0.706 178.262 177.584 -0.047 0.000 1.206 425 A CA -0.636 51.367 52.037 -0.057 0.000 0.850 425 A CB -0.141 18.878 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 2.562 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 4.505 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 0.300 nan 8.250 nan 0.000 0.518 429 L N 2.421 123.751 121.223 0.178 0.000 2.295 429 L HA 0.143 4.483 4.340 0.000 0.000 0.281 429 L C 0.692 177.634 176.870 0.120 0.000 1.018 429 L CA 0.012 54.978 54.840 0.209 0.000 0.841 429 L CB 1.409 43.686 42.059 0.362 0.000 1.218 429 L HN 0.014 nan 8.230 nan 0.000 0.424 430 Q N 2.474 122.298 119.800 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 1.127 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 0.708 120.780 120.200 -0.214 0.000 2.869 431 E HA 0.158 4.508 4.350 0.000 0.000 0.258 431 E C -0.270 176.340 176.600 0.016 0.000 1.354 431 E CA -0.202 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 -0.492 115.252 115.700 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 0.457 nan 8.310 nan 0.000 0.541 433 E N 0.771 121.025 120.200 0.090 0.000 2.085 433 E HA -0.228 4.122 4.350 0.000 0.000 0.194 433 E C 1.973 178.594 176.600 0.035 0.000 0.994 433 E CA 1.481 57.893 56.400 0.019 0.000 0.801 433 E CB -0.126 29.592 29.700 0.029 0.000 0.743 433 E HN 0.708 nan 8.360 nan 0.000 0.453 434 Q N 0.094 119.936 119.800 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 1.860 57.702 55.803 0.065 0.000 0.862 434 Q CB -0.442 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 1.223 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 1.322 122.537 121.223 -0.013 0.000 1.991 436 L HA -0.318 4.022 4.340 0.000 0.000 0.221 436 L C 2.198 178.863 176.870 -0.343 0.000 1.079 436 L CA 2.720 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 -0.698 119.383 120.200 -0.198 0.000 2.055 437 E HA -0.278 4.072 4.350 0.000 0.000 0.209 437 E C 1.924 178.416 176.600 -0.180 0.000 1.036 437 E CA 1.446 57.759 56.400 -0.145 0.000 0.849 437 E CB -0.549 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 0.847 109.524 108.800 -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 46.376 45.100 -0.211 0.000 0.766 438 G HN 0.170 nan 8.290 nan 0.000 0.583 439 Q N 0.383 119.859 119.800 -0.539 0.000 2.170 439 Q HA -0.063 4.278 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 1.685 57.161 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 2.100 178.186 176.117 -0.051 0.000 1.112 440 I CA 0.721 61.954 61.300 -0.112 0.000 1.438 440 I CB -0.469 37.474 38.000 -0.094 0.000 1.111 440 I HN 0.122 nan 8.210 nan 0.000 0.431 441 I N 2.025 122.575 120.570 -0.034 0.000 2.657 441 I HA -0.284 3.886 4.170 0.000 0.000 0.261 441 I C 1.635 177.806 176.117 0.089 0.000 1.212 441 I CA 1.602 62.938 61.300 0.061 0.000 1.453 441 I CB -0.303 37.752 38.000 0.093 0.000 1.092 441 I HN 0.266 nan 8.210 nan 0.000 0.452 442 D N 0.855 121.266 120.400 0.019 0.000 2.120 442 D HA -0.112 4.528 4.640 0.000 0.000 0.202 442 D C 2.101 178.436 176.300 0.059 0.000 0.972 442 D CA 0.770 54.795 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 0.854 121.280 120.400 0.044 0.000 2.063 443 K HA -0.082 4.238 4.320 0.000 0.000 0.208 443 K C 2.313 178.971 176.600 0.096 0.000 1.048 443 K CA 0.422 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 -0.181 0.000 1.347 444 I CB -0.345 37.332 38.000 -0.538 0.000 1.044 444 I HN 0.185 nan 8.210 nan 0.000 0.408 445 D N 0.539 120.877 120.400 -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 -0.651 119.904 120.500 0.092 0.000 2.152 446 R HA -0.169 4.171 4.340 0.000 0.000 0.232 446 R C 1.921 178.226 176.300 0.008 0.000 1.117 446 R CA 0.873 57.035 56.100 0.104 0.000 0.981 446 R CB -0.542 29.871 30.300 0.189 0.000 0.870 446 R HN 0.403 nan 8.270 nan 0.000 0.451 447 Y N -0.281 119.776 120.300 -0.405 0.000 2.243 447 Y HA -0.165 4.385 4.550 0.000 0.000 0.293 447 Y C 1.619 177.298 175.900 -0.369 0.000 1.124 447 Y CA 1.144 58.704 58.100 -0.900 0.000 1.159 447 Y CB -0.683 36.823 38.460 -1.591 0.000 1.008 447 Y HN -0.036 nan 8.280 nan 0.000 0.527 448 Y N 0.916 120.916 120.300 -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 2.727 60.588 58.100 -0.398 0.000 1.148 448 Y CB -0.745 37.657 38.460 -0.097 0.000 0.981 448 Y HN 0.281 nan 8.280 nan 0.000 0.507 449 T N -1.932 112.645 114.554 0.039 0.000 2.684 449 T HA -0.215 4.135 4.350 0.000 0.000 0.267 449 T C 1.633 176.310 174.700 -0.039 0.000 1.036 449 T CA 1.753 63.865 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 1.613 178.150 176.600 -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 -1.167 119.071 120.400 -0.270 0.000 2.417 451 D HA 0.035 4.676 4.640 0.000 0.000 0.207 451 D C 1.320 177.409 176.300 -0.352 0.000 1.075 451 D CA 0.232 54.071 54.000 -0.268 0.000 0.851 451 D CB 1.086 41.773 40.800 -0.187 0.000 0.976 451 D HN -0.004 nan 8.370 nan 0.000 0.505 452 V N 0.267 119.912 119.914 -0.447 0.000 2.996 452 V HA 0.076 4.196 4.120 0.000 0.000 0.235 452 V C 0.505 176.493 176.094 -0.176 0.000 1.205 452 V CA 0.097 62.176 62.300 -0.367 0.000 1.225 452 V CB 0.298 31.757 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 1.775 453 E HA 0.441 4.791 4.350 0.000 0.000 0.266 453 E C -0.900 175.648 176.600 -0.086 0.000 1.191 453 E CA 0.332 56.700 56.400 -0.052 0.000 1.048 453 E CB -0.033 29.684 29.700 0.028 0.000 1.081 453 E HN 0.453 nan 8.360 nan 0.000 0.434 454 I N 1.087 121.568 120.570 -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 0.182 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 58.448 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 -0.169 118.611 118.700 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 0.496 175.100 174.600 0.006 0.000 1.325 457 S CA 0.190 58.403 58.200 0.022 0.000 1.002 457 S CB 0.885 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 64.216 63.200 -0.111 0.000 1.121 458 S HN 0.572 nan 8.310 nan 0.000 0.479 459 F N 1.712 121.519 119.950 -0.238 0.000 2.411 459 F HA 0.672 5.199 4.527 0.000 0.000 0.350 459 F C -0.014 175.687 175.800 -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 7.509 129.910 122.820 -0.698 0.000 2.323 460 A HA 0.274 4.594 4.320 0.000 0.000 0.305 460 A C 1.086 178.171 177.584 -0.832 0.000 1.275 460 A CA -0.725 50.974 52.037 -0.564 0.000 0.804 460 A CB 0.764 19.579 19.000 -0.309 0.000 1.152 460 A HN 0.972 nan 8.150 nan 0.000 0.487 461 K N 1.748 121.769 120.400 -0.632 0.000 2.160 461 K HA -0.197 4.123 4.320 0.000 0.000 0.206 461 K C 1.606 178.022 176.600 -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 32.447 32.500 -0.002 0.000 0.720 461 K HN 0.757 nan 8.250 nan 0.000 0.450 462 S N 0.424 115.968 115.700 -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 1.063 59.144 58.200 -0.199 0.000 0.965 462 S CB -0.068 63.045 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 -0.400 0.000 2.021 463 K HA 0.094 4.415 4.320 0.000 0.000 0.205 463 K C 2.439 178.669 176.600 -0.618 0.000 1.047 463 K CA 1.313 57.315 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 0.014 119.041 119.600 -0.955 0.000 2.213 464 M HA -0.101 4.379 4.480 0.000 0.000 0.263 464 M C 1.469 177.619 176.300 -0.249 0.000 1.062 464 M CA 1.612 56.457 55.300 -0.758 0.000 1.105 464 M CB -0.301 32.000 32.600 -0.499 0.000 1.385 464 M HN 0.013 nan 8.290 nan 0.000 0.417 465 L N 0.716 121.816 121.223 -0.205 0.000 2.083 465 L HA -0.134 4.206 4.340 0.000 0.000 0.209 465 L C 3.015 179.834 176.870 -0.085 0.000 1.083 465 L CA 1.906 56.687 54.840 -0.098 0.000 0.752 465 L CB -1.075 40.935 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 -0.116 0.000 2.915 466 T HA -0.208 4.142 4.350 0.000 0.000 0.269 466 T C 1.732 176.359 174.700 -0.122 0.000 1.071 466 T CA 0.942 62.973 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 1.338 59.340 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 0.269 120.209 119.914 0.044 0.000 2.252 468 V HA -0.367 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 2.239 64.537 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 -0.239 120.133 120.400 -0.047 0.000 2.203 469 D HA -0.201 4.439 4.640 0.000 0.000 0.199 469 D C 1.837 178.077 176.300 -0.100 0.000 0.997 469 D CA 1.627 55.590 54.000 -0.060 0.000 0.863 469 D CB -0.351 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 0.446 54.336 54.000 -0.184 0.000 0.880 470 D CB 0.015 40.671 40.800 -0.240 0.000 0.911 470 D HN 0.088 nan 8.370 nan 0.000 0.528 471 A N -0.417 122.333 122.820 -0.116 0.000 2.119 471 A HA 0.110 4.430 4.320 0.000 0.000 0.217 471 A C 0.645 178.170 177.584 -0.100 0.000 1.153 471 A CA 0.686 52.661 52.037 -0.102 0.000 0.692 471 A CB 0.067 19.007 19.000 -0.100 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 0.692 41.529 40.800 0.061 0.000 1.369 472 D HN 0.118 nan 8.370 nan 0.000 0.425 473 H N -0.489 118.627 119.070 0.076 0.000 2.536 473 H HA 0.243 4.799 4.556 0.000 0.000 0.276 473 H C 0.774 176.143 175.328 0.069 0.000 1.019 473 H CA 0.570 56.653 56.048 0.058 0.000 1.159 473 H CB 0.550 30.341 29.762 0.049 0.000 1.373 473 H HN 0.093 nan 8.280 nan 0.000 0.584 474 S N -0.141 115.650 115.700 0.151 0.000 2.819 474 S HA 0.120 4.590 4.470 0.000 0.000 0.249 474 S C -0.231 174.469 174.600 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 3.136 123.112 119.914 0.102 0.000 2.217 475 V HA 0.404 4.524 4.120 0.000 0.000 0.264 475 V C 1.255 177.388 176.094 0.065 0.000 1.107 475 V CA -0.209 62.148 62.300 0.096 0.000 0.913 475 V CB 0.156 31.999 31.823 0.032 0.000 1.153 475 V HN 0.531 nan 8.190 nan 0.000 0.469 476 I N 2.583 123.203 120.570 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 -0.472 108.351 108.800 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 -1.134 173.792 174.900 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 -0.168 115.549 115.700 0.028 0.000 2.677 478 S HA 0.940 5.411 4.470 0.000 0.000 0.304 478 S C 0.198 174.818 174.600 0.032 0.000 1.108 478 S CA 0.164 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 2.187 nan 8.310 nan 0.000 0.511 479 S N -0.408 115.316 115.700 0.040 0.000 2.720 479 S HA 0.967 5.437 4.470 0.000 0.000 0.287 479 S C -0.889 173.736 174.600 0.041 0.000 1.168 479 S CA -0.563 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 0.043 122.889 122.820 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 1.148 20.188 19.000 0.067 0.000 1.275 480 A HN 0.898 nan 8.150 nan 0.000 0.408 481 T N 2.622 117.213 114.554 0.062 0.000 2.881 481 T HA 0.618 4.968 4.350 0.000 0.000 0.291 481 T C -0.214 174.521 174.700 0.059 0.000 0.990 481 T CA -0.209 61.923 62.100 0.053 0.000 0.976 481 T CB 0.401 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 0.995 121.601 120.570 0.059 0.000 2.750 482 I HA 0.754 4.924 4.170 0.000 0.000 0.308 482 I C -0.646 175.481 176.117 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 40.025 38.000 0.070 0.000 1.279 482 I HN 0.437 nan 8.210 nan 0.000 0.454 483 Q N 3.068 122.869 119.800 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 31.982 28.738 0.031 0.000 1.459 483 Q HN 0.667 nan 8.270 nan 0.000 0.422 484 M N 1.779 121.341 119.600 -0.063 0.000 2.238 484 M HA 0.450 4.930 4.480 0.000 0.000 0.350 484 M C -1.076 175.235 176.300 0.019 0.000 1.138 484 M CA -0.763 54.492 55.300 -0.074 0.000 1.040 484 M CB 1.631 34.092 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 61.504 62.300 -0.028 0.000 0.842 485 V CB 1.444 33.043 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 -0.210 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 0.100 0.000 1.023 487 E CA -0.492 56.002 56.400 0.156 0.000 0.819 487 E CB 1.350 31.217 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 1.223 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 -0.308 118.384 118.700 -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 0.908 39.340 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 0.116 4.643 4.527 0.000 0.000 0.299 491 F C 1.388 177.243 175.800 0.092 0.000 1.090 491 F CA 0.435 58.427 58.000 -0.013 0.000 1.392 491 F CB -0.621 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 2.615 122.158 120.300 -1.261 0.000 2.220 492 Y HA 0.076 4.627 4.550 0.000 0.000 0.291 492 Y C 0.477 176.142 175.900 -0.391 0.000 1.129 492 Y CA 1.299 58.752 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 -0.917 119.264 120.400 -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 -0.521 55.393 56.287 -0.622 0.000 0.812 493 K CB 1.415 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 -0.154 113.602 114.554 -1.331 0.000 2.734 494 T HA 0.195 4.545 4.350 0.000 0.000 0.314 494 T C -2.164 172.176 174.700 -0.600 0.000 1.057 494 T CA -1.057 60.394 62.100 -1.082 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 0.059 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 -0.257 62.717 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 1.558 121.740 120.200 -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 2.647 59.075 56.400 0.048 0.000 0.851 496 E CB -1.654 28.048 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 1.323 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 -1.709 107.074 108.800 -0.029 0.000 2.494 498 G HA2 0.460 4.421 3.960 0.000 0.000 0.308 498 G HA3 0.460 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 0.330 120.778 120.570 -0.203 0.000 2.433 499 I HA 0.809 4.979 4.170 0.000 0.000 0.292 499 I C -0.350 175.634 176.117 -0.222 0.000 1.001 499 I CA -1.178 59.977 61.300 -0.243 0.000 1.119 499 I CB 1.460 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 -0.231 0.000 2.435 500 K HA 0.425 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 0.839 121.137 120.300 -0.004 0.000 2.462 501 Y HA 0.095 4.646 4.550 0.000 0.000 0.261 501 Y C -0.035 175.879 175.900 0.023 0.000 1.146 501 Y CA -0.071 58.035 58.100 0.009 0.000 1.283 501 Y CB 0.164 38.640 38.460 0.027 0.000 1.090 501 Y HN 0.762 nan 8.280 nan 0.000 0.526 502 N N 0.792 119.579 118.700 0.145 0.000 2.708 502 N HA -0.251 4.489 4.740 0.000 0.000 0.251 502 N C -1.057 174.564 175.510 0.184 0.000 1.123 502 N CA 1.055 54.177 53.050 0.120 0.000 0.739 502 N CB -1.517 37.027 38.487 0.094 0.000 1.113 502 N HN 0.411 nan 8.380 nan 0.000 0.561 503 N N -0.173 118.652 118.700 0.208 0.000 2.598 503 N HA 0.132 4.872 4.740 0.000 0.000 0.263 503 N C -1.128 174.478 175.510 0.159 0.000 1.254 503 N CA -0.526 52.646 53.050 0.203 0.000 0.863 503 N CB 1.342 39.942 38.487 0.188 0.000 1.586 503 N HN -0.057 nan 8.380 nan 0.000 0.491 504 Q N 1.856 121.740 119.800 0.140 0.000 2.295 504 Q HA 0.423 4.763 4.340 0.000 0.000 0.259 504 Q C -0.134 175.923 176.000 0.094 0.000 0.976 504 Q CA -0.245 55.634 55.803 0.127 0.000 0.923 504 Q CB 0.423 29.233 28.738 0.121 0.000 1.185 504 Q HN 0.569 nan 8.270 nan 0.000 0.410 505 I N -0.543 120.094 120.570 0.112 0.000 3.062 505 I HA 0.543 4.713 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 39.447 38.000 0.013 0.000 1.300 505 I HN 0.340 nan 8.210 nan 0.000 0.518 506 K N 0.890 121.372 120.400 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 55.598 56.287 0.105 0.000 0.935 506 K CB 0.334 32.864 32.500 0.051 0.000 1.162 506 K HN 0.515 nan 8.250 nan 0.000 0.485 507 D N 0.448 120.848 120.400 -0.000 0.000 2.382 507 D HA 0.106 4.746 4.640 0.000 0.000 0.245 507 D C 0.091 176.454 176.300 0.105 0.000 1.120 507 D CA 0.506 54.477 54.000 -0.048 0.000 0.890 507 D CB 0.621 41.332 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 0.202 0.000 4.010 508 R HA -0.256 4.084 4.340 0.000 0.000 0.409 508 R C 1.539 177.932 176.300 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 0.228 116.032 115.700 0.174 0.000 2.355 509 S HA 0.013 4.483 4.470 0.000 0.000 0.222 509 S C 1.022 175.694 174.600 0.120 0.000 1.031 509 S CA 0.740 59.015 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 -0.938 175.439 176.300 0.128 0.000 1.623 510 M CA 0.726 56.115 55.300 0.147 0.000 1.065 510 M CB -0.266 32.419 32.600 0.141 0.000 2.025 510 M HN 0.508 nan 8.290 nan 0.000 0.461 511 E N 3.667 123.965 120.200 0.163 0.000 2.343 511 E HA 0.400 4.751 4.350 0.000 0.000 0.286 511 E C -1.194 175.542 176.600 0.226 0.000 0.915 511 E CA -0.938 55.545 56.400 0.137 0.000 0.784 511 E CB 0.937 30.707 29.700 0.116 0.000 1.251 511 E HN 0.641 nan 8.360 nan 0.000 0.407 512 S N 2.565 118.352 115.700 0.146 0.000 2.634 512 S HA 0.269 4.740 4.470 0.000 0.000 0.261 512 S C 0.407 175.152 174.600 0.243 0.000 1.271 512 S CA -0.171 58.148 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 -0.148 118.731 118.700 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 -2.537 112.012 114.554 -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 68.702 68.868 -0.138 0.000 0.967 514 T HN 0.517 nan 8.240 nan 0.000 0.476 515 F N -1.006 118.956 119.950 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 1.142 40.100 39.000 -0.069 0.000 1.230 515 F HN 0.506 nan 8.300 nan 0.000 0.450 516 S N 2.975 118.826 115.700 0.251 0.000 2.516 516 S HA 0.248 4.718 4.470 0.000 0.000 0.282 516 S C -0.795 173.966 174.600 0.269 0.000 1.286 516 S CA -0.365 57.931 58.200 0.160 0.000 1.066 516 S CB 0.168 63.399 63.200 0.052 0.000 0.884 516 S HN 0.557 nan 8.310 nan 0.000 0.491 517 F N 3.343 123.299 119.950 0.010 0.000 2.422 517 F HA 0.522 5.049 4.527 0.000 0.000 0.333 517 F C -0.082 175.508 175.800 -0.351 0.000 1.095 517 F CA -1.239 56.687 58.000 -0.123 0.000 1.038 517 F CB 0.912 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 2.990 120.911 118.700 -1.298 0.000 2.546 518 N HA 0.147 4.887 4.740 0.000 0.000 0.238 518 N C 0.529 175.183 175.510 -1.427 0.000 0.984 518 N CA 0.219 52.629 53.050 -1.067 0.000 0.935 518 N CB 1.181 39.332 38.487 -0.560 0.000 1.122 518 N HN 0.757 nan 8.380 nan 0.000 0.510 519 S N 2.712 117.730 115.700 -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 1.381 59.233 58.200 -0.579 0.000 1.043 519 S CB -0.541 62.575 63.200 -0.140 0.000 0.986 519 S HN 0.785 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 -0.074 0.000 0.999 520 G CA -0.316 44.701 45.100 -0.138 0.000 0.723 520 G HN 0.642 nan 8.290 nan 0.000 0.491 521 R N 0.911 121.381 120.500 -0.051 0.000 2.560 521 R HA 0.586 4.926 4.340 0.000 0.000 0.270 521 R C 0.540 176.824 176.300 -0.026 0.000 1.074 521 R CA -0.358 55.731 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 1.081 121.473 120.400 -0.014 0.000 2.098 522 K HA 0.148 4.468 4.320 0.000 0.000 0.261 522 K C 0.006 176.604 176.600 -0.005 0.000 0.987 522 K CA -0.436 55.842 56.287 -0.015 0.000 0.916 522 K CB 1.904 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 -0.017 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 3.582 123.494 119.914 -0.003 0.000 5.842 524 V HA -0.167 3.953 4.120 0.000 0.000 0.251 524 V C -0.524 175.570 176.094 -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 3.094 121.793 118.700 -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 2.259 40.745 38.487 -0.002 0.000 1.284 525 N HN 0.144 nan 8.380 nan 0.000 0.518 526 P HA -0.035 nan 4.420 nan 0.000 0.231 526 P C 0.056 177.354 177.300 -0.003 0.000 1.158 526 P CA 0.847 63.945 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 -1.532 118.866 120.400 -0.003 0.000 2.097 527 D HA -0.109 4.531 4.640 0.000 0.000 0.195 527 D C 1.239 177.537 176.300 -0.004 0.000 0.989 527 D CA 1.502 55.501 54.000 -0.003 0.000 0.827 527 D CB -0.792 40.007 40.800 -0.002 0.000 0.966 527 D HN 0.096 nan 8.370 nan 0.000 0.456 528 T N -0.870 113.681 114.554 -0.005 0.000 3.327 528 T HA 0.540 4.890 4.350 0.000 0.000 0.244 528 T C 0.516 175.211 174.700 -0.008 0.000 1.074 528 T CA 0.284 62.380 62.100 -0.007 0.000 1.156 528 T CB -0.687 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 0.141 175.037 174.900 -0.007 0.000 1.481 529 G CA 0.148 45.243 45.100 -0.007 0.000 1.006 529 G HN 0.588 nan 8.290 nan 0.000 0.561 530 L N 0.583 121.801 121.223 -0.008 0.000 3.284 530 L HA 0.525 4.865 4.340 0.000 0.000 0.294 530 L C 0.171 177.036 176.870 -0.009 0.000 1.183 530 L CA 0.238 55.073 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 0.888 121.080 120.200 -0.012 0.000 2.367 531 E HA 0.263 4.613 4.350 0.000 0.000 0.292 531 E C -1.130 175.458 176.600 -0.020 0.000 0.900 531 E CA -0.276 56.115 56.400 -0.016 0.000 0.807 531 E CB 2.364 32.053 29.700 -0.018 0.000 1.337 531 E HN -0.050 nan 8.360 nan 0.000 0.394 532 E N 1.261 121.448 120.200 -0.021 0.000 2.227 532 E HA 0.275 4.625 4.350 0.000 0.000 0.268 532 E C -0.949 175.628 176.600 -0.038 0.000 0.990 532 E CA -0.561 55.822 56.400 -0.028 0.000 0.856 532 E CB 1.487 31.173 29.700 -0.023 0.000 1.159 532 E HN 0.318 nan 8.360 nan 0.000 0.401 533 D N 1.430 121.796 120.400 -0.057 0.000 2.477 533 D HA 0.165 4.806 4.640 0.000 0.000 0.239 533 D C -0.652 175.588 176.300 -0.101 0.000 1.102 533 D CA -0.622 53.329 54.000 -0.082 0.000 0.901 533 D CB 0.802 41.539 40.800 -0.106 0.000 1.026 533 D HN 0.026 nan 8.370 nan 0.000 0.515 534 V N 4.178 124.046 119.914 -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 62.972 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 6.618 127.755 121.223 -0.143 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 -1.127 53.560 54.840 -0.255 0.000 0.853 535 L CB 0.733 42.663 42.059 -0.215 0.000 1.215 535 L HN 0.512 nan 8.230 nan 0.000 0.419 536 Y N -1.449 118.864 120.300 0.022 0.000 2.360 536 Y HA 0.772 5.322 4.550 0.000 0.000 0.337 536 Y C 0.044 175.954 175.900 0.016 0.000 1.039 536 Y CA -1.232 56.879 58.100 0.019 0.000 1.109 536 Y CB 0.750 39.218 38.460 0.014 0.000 1.201 536 Y HN 0.496 nan 8.280 nan 0.000 0.458 537 D N 1.585 122.081 120.400 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 0.462 54.482 54.000 0.035 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 -0.081 119.680 119.914 -0.255 0.000 3.106 538 V HA 0.371 4.492 4.120 0.000 0.000 0.280 538 V C -0.738 174.884 176.094 -0.787 0.000 1.525 538 V CA -0.877 61.166 62.300 -0.428 0.000 0.999 538 V CB 2.296 33.920 31.823 -0.331 0.000 1.186 538 V HN 0.746 nan 8.190 nan 0.000 0.448 539 R N 3.951 124.119 120.500 -0.552 0.000 2.885 539 R HA 0.849 5.189 4.340 0.000 0.000 0.260 539 R C -1.218 174.924 176.300 -0.264 0.000 1.107 539 R CA -0.942 54.852 56.100 -0.510 0.000 0.978 539 R CB 2.479 32.638 30.300 -0.236 0.000 1.227 539 R HN 0.695 nan 8.270 nan 0.000 0.473 540 I N -0.086 120.383 120.570 -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 1.770 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 4.194 124.010 119.914 -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 0.348 116.041 115.700 -0.013 0.000 2.568 542 S HA 0.783 5.254 4.470 0.000 0.000 0.302 542 S C -0.262 174.408 174.600 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 65.176 63.200 0.076 0.000 1.069 542 S HN 1.158 nan 8.310 nan 0.000 0.500 543 T N -0.360 114.276 114.554 0.137 0.000 2.889 543 T HA 0.507 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 61.445 62.100 0.213 0.000 0.966 543 T CB 0.348 69.339 68.868 0.205 0.000 1.237 543 T HN 0.595 nan 8.240 nan 0.000 0.591 544 D N 0.987 121.482 120.400 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 1.851 122.224 120.500 -0.211 0.000 2.566 545 R HA -0.025 4.315 4.340 0.000 0.000 0.273 545 R C 0.714 177.011 176.300 -0.004 0.000 0.981 545 R CA 0.028 56.053 56.100 -0.124 0.000 1.091 545 R CB 0.241 30.388 30.300 -0.255 0.000 0.924 545 R HN 0.491 nan 8.270 nan 0.000 0.411 546 D N 1.123 121.557 120.400 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 0.252 41.098 40.800 0.077 0.000 1.101 546 D HN 0.405 nan 8.370 nan 0.000 0.551 547 S N -1.118 114.601 115.700 0.031 0.000 2.531 547 S HA 0.196 4.666 4.470 0.000 0.000 0.279 547 S C 0.658 175.279 174.600 0.034 0.000 1.305 547 S CA -0.151 58.064 58.200 0.025 0.000 1.058 547 S CB 0.737 63.950 63.200 0.021 0.000 0.899 547 S HN 0.872 nan 8.310 nan 0.000 0.493 548 K N 1.044 121.464 120.400 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 1.207 57.519 56.287 0.042 0.000 0.963 548 K CB -2.283 30.241 32.500 0.039 0.000 1.267 548 K HN 2.033 nan 8.250 nan 0.000 0.448 549 G N -0.088 108.751 108.800 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 0.048 175.060 174.900 0.187 0.000 0.979 549 G CA 0.310 45.470 45.100 0.101 0.000 0.641 549 G HN 0.319 nan 8.290 nan 0.000 0.530 550 I N 1.242 121.912 120.570 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 61.516 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 5.620 114.622 108.800 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 5.578 125.466 119.914 -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 61.758 62.300 -0.085 0.000 0.935 553 V CB -0.384 31.457 31.823 0.029 0.000 1.061 553 V HN 0.625 nan 8.190 nan 0.000 0.484 554 I N 3.729 124.121 120.570 -0.298 0.000 2.707 554 I HA 0.704 4.874 4.170 0.000 0.000 0.309 554 I C -0.605 175.371 176.117 -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 3.895 124.423 120.570 -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 -0.442 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 7.256 116.029 108.800 -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 -0.804 0.000 1.264 556 G CA -0.562 44.351 45.100 -0.313 0.000 0.876 556 G HN 0.478 nan 8.290 nan 0.000 0.610 557 P HA 0.235 nan 4.420 nan 0.000 0.265 557 P C -0.525 176.249 177.300 -0.876 0.000 1.193 557 P CA 0.547 63.043 63.100 -1.007 0.000 0.765 557 P CB 0.279 31.554 31.700 -0.709 0.000 0.823 558 F N 0.748 120.569 119.950 -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 -1.118 56.818 58.000 -0.107 0.000 0.978 558 F CB 1.291 40.300 39.000 0.015 0.000 1.378 558 F HN 0.103 nan 8.300 nan 0.000 0.495 559 A N 1.052 123.996 122.820 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 52.564 52.037 0.117 0.000 1.011 559 A CB -0.172 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 0.340 116.155 115.700 0.190 0.000 4.151 560 S HA -0.360 4.110 4.470 0.000 0.000 0.533 560 S C 2.038 176.725 174.600 0.145 0.000 1.753 560 S CA 3.228 61.529 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 2.210 111.083 108.800 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 -0.371 120.118 120.400 0.148 0.000 2.371 562 D HA 0.103 4.743 4.640 0.000 0.000 0.234 562 D C 0.437 176.757 176.300 0.034 0.000 1.049 562 D CA 0.044 54.141 54.000 0.162 0.000 0.907 562 D CB -0.064 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 1.381 32.689 31.823 -0.858 0.000 0.992 563 V HN 0.241 nan 8.190 nan 0.000 0.426 564 T N 1.447 115.948 114.554 -0.089 0.000 2.794 564 T HA 0.601 4.951 4.350 0.000 0.000 0.296 564 T C -0.379 174.338 174.700 0.028 0.000 0.949 564 T CA -0.529 61.566 62.100 -0.007 0.000 1.101 564 T CB 0.732 69.601 68.868 0.001 0.000 0.905 564 T HN 0.729 nan 8.240 nan 0.000 0.516 565 E N 3.393 123.637 120.200 0.074 0.000 2.187 565 E HA 0.437 4.787 4.350 0.000 0.000 0.268 565 E C -0.216 176.426 176.600 0.071 0.000 0.896 565 E CA -0.988 55.475 56.400 0.106 0.000 0.766 565 E CB 1.304 31.094 29.700 0.150 0.000 1.142 565 E HN 0.772 nan 8.360 nan 0.000 0.408 566 N N 1.948 120.688 118.700 0.066 0.000 2.405 566 N HA 0.134 4.874 4.740 0.000 0.000 0.285 566 N C -0.769 174.771 175.510 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 1.057 121.281 120.200 0.040 0.000 2.480 567 E HA -0.095 4.255 4.350 0.000 0.000 0.258 567 E C -0.120 176.505 176.600 0.042 0.000 0.984 567 E CA 0.588 57.010 56.400 0.038 0.000 0.930 567 E CB 0.059 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 3.700 122.428 118.700 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 0.323 53.405 53.050 0.053 0.000 3.341 568 N CB -1.421 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 2.261 122.882 120.570 0.084 0.000 2.278 569 I HA 0.227 4.397 4.170 0.000 0.000 0.300 569 I C -0.230 175.973 176.117 0.143 0.000 1.174 569 I CA 0.403 61.777 61.300 0.123 0.000 1.347 569 I CB 0.006 38.077 38.000 0.119 0.000 1.473 569 I HN 0.318 nan 8.210 nan 0.000 0.595 570 Q N 6.175 126.035 119.800 0.101 0.000 2.451 570 Q HA 0.505 4.845 4.340 0.000 0.000 0.281 570 Q C -2.479 173.452 176.000 -0.116 0.000 1.099 570 Q CA -1.655 54.170 55.803 0.036 0.000 0.806 570 Q CB 1.916 30.669 28.738 0.024 0.000 1.419 570 Q HN 0.180 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 0.328 63.134 63.100 -0.491 0.000 0.759 571 P CB 0.134 31.664 31.700 -0.283 0.000 0.782 572 Y N 2.511 122.693 120.300 -0.197 0.000 2.346 572 Y HA 0.350 4.900 4.550 0.000 0.000 0.330 572 Y C 0.445 176.371 175.900 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 4.364 118.538 114.554 -0.633 0.000 2.949 573 T HA 0.569 4.919 4.350 0.000 0.000 0.300 573 T C 0.051 174.389 174.700 -0.603 0.000 0.988 573 T CA 0.104 61.970 62.100 -0.390 0.000 0.993 573 T CB 0.373 69.109 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 1.440 120.022 118.700 -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 -0.368 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 0.325 176.689 176.300 0.106 0.000 1.231 576 D CA -0.129 53.874 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 -2.120 117.823 119.950 -0.011 0.000 2.923 577 F HA 0.505 5.032 4.527 0.000 0.000 0.323 577 F C -1.032 174.721 175.800 -0.077 0.000 1.189 577 F CA -1.490 56.482 58.000 -0.045 0.000 0.930 577 F CB 0.737 39.682 39.000 -0.092 0.000 1.414 577 F HN -0.362 nan 8.300 nan 0.000 0.496 578 N N 2.024 120.879 118.700 0.258 0.000 2.437 578 N HA 0.266 5.006 4.740 0.000 0.000 0.259 578 N C -1.043 174.585 175.510 0.197 0.000 0.983 578 N CA -0.630 52.487 53.050 0.111 0.000 0.937 578 N CB 1.836 40.376 38.487 0.089 0.000 1.122 578 N HN 0.497 nan 8.380 nan 0.000 0.499 579 K N 1.080 121.505 120.400 0.042 0.000 2.102 579 K HA 0.388 4.708 4.320 0.000 0.000 0.244 579 K C 0.080 176.778 176.600 0.163 0.000 1.021 579 K CA -0.623 55.744 56.287 0.132 0.000 0.913 579 K CB 0.627 33.147 32.500 0.034 0.000 1.062 579 K HN 0.303 nan 8.250 nan 0.000 0.485 580 L N -1.700 119.661 121.223 0.231 0.000 2.303 580 L HA 0.625 4.965 4.340 0.000 0.000 0.266 580 L C -0.236 176.675 176.870 0.068 0.000 1.011 580 L CA -1.388 53.519 54.840 0.113 0.000 0.818 580 L CB 0.157 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 1.606 124.444 122.820 0.031 0.000 2.566 581 A HA 0.374 4.694 4.320 0.000 0.000 0.245 581 A C 0.074 177.660 177.584 0.004 0.000 1.056 581 A CA 0.406 52.451 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 40.660 38.487 -0.021 0.000 1.446 582 N HN 0.365 nan 8.380 nan 0.000 0.501 583 S N -1.302 114.388 115.700 -0.018 0.000 2.744 583 S HA 0.269 4.740 4.470 0.000 0.000 0.265 583 S C -0.833 173.757 174.600 -0.017 0.000 1.065 583 S CA -0.298 57.895 58.200 -0.011 0.000 1.191 583 S CB 0.641 63.838 63.200 -0.006 0.000 1.150 583 S HN 0.478 nan 8.310 nan 0.000 0.646 584 D N 1.240 121.619 120.400 -0.034 0.000 2.326 584 D HA 0.408 5.048 4.640 0.000 0.000 0.248 584 D C 0.226 176.494 176.300 -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 -0.085 0.000 1.183 584 D HN 0.197 nan 8.370 nan 0.000 0.502 585 G N 1.000 109.772 108.800 -0.047 0.000 2.985 585 G HA2 0.232 4.192 3.960 0.000 0.000 0.282 585 G HA3 0.232 4.192 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 1.853 122.301 120.500 -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 1.703 122.103 120.400 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 -0.446 53.646 54.000 0.153 0.000 0.790 587 D CB 0.459 41.353 40.800 0.158 0.000 1.187 587 D HN 0.270 nan 8.370 nan 0.000 0.447 588 K N 1.390 121.864 120.400 0.123 0.000 2.414 588 K HA 0.296 4.616 4.320 0.000 0.000 0.251 588 K C -0.856 175.920 176.600 0.293 0.000 1.037 588 K CA -0.554 55.864 56.287 0.218 0.000 0.980 588 K CB 0.853 33.508 32.500 0.258 0.000 1.280 588 K HN 0.073 nan 8.250 nan 0.000 0.451 589 Y N 1.062 121.479 120.300 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 0.867 39.338 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 -1.569 56.605 58.100 0.124 0.000 1.080 590 Y CB 1.461 39.949 38.460 0.047 0.000 1.284 590 Y HN 0.154 nan 8.280 nan 0.000 0.485 591 V N 4.329 124.347 119.914 0.173 0.000 2.370 591 V HA 0.495 4.615 4.120 0.000 0.000 0.283 591 V C -0.005 176.133 176.094 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 5.119 4.170 0.000 0.000 0.300 592 I C 1.135 177.324 176.117 0.120 0.000 1.131 592 I CA -0.687 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 0.729 nan 8.210 nan 0.000 0.494 593 G N 2.027 110.960 108.800 0.221 0.000 2.461 593 G HA2 -0.196 3.764 3.960 0.000 0.000 0.965 593 G HA3 -0.196 3.764 3.960 0.000 0.000 0.965 593 G C -0.295 174.716 174.900 0.184 0.000 1.389 593 G CA 1.205 46.481 45.100 0.293 0.000 0.877 593 G HN 1.293 nan 8.290 nan 0.000 0.524 594 E N -2.577 117.735 120.200 0.187 0.000 2.393 594 E HA 0.404 4.754 4.350 0.000 0.000 0.282 594 E C -1.650 174.999 176.600 0.082 0.000 1.096 594 E CA -1.060 55.407 56.400 0.111 0.000 0.866 594 E CB 0.530 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 1.533 122.112 120.570 0.016 0.000 2.331 595 I HA 0.279 4.449 4.170 0.000 0.000 0.292 595 I C -0.034 176.042 176.117 -0.067 0.000 0.998 595 I CA -0.379 60.855 61.300 -0.110 0.000 1.267 595 I CB 0.873 38.620 38.000 -0.421 0.000 1.386 595 I HN 0.554 nan 8.210 nan 0.000 0.476 596 N N 4.273 122.951 118.700 -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 -0.238 52.837 53.050 0.040 0.000 0.942 596 N CB 0.291 38.805 38.487 0.044 0.000 1.210 596 N HN 0.487 nan 8.380 nan 0.000 0.512 597 Y N 3.085 123.427 120.300 0.071 0.000 2.081 597 Y HA -0.171 4.379 4.550 0.000 0.000 0.280 597 Y C -0.658 175.282 175.900 0.066 0.000 1.163 597 Y CA 1.759 59.904 58.100 0.074 0.000 1.135 597 Y CB -0.981 37.517 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 0.752 178.105 177.300 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 0.110 122.975 122.820 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 0.012 52.078 52.037 0.048 0.000 0.870 599 A CB -1.370 17.651 19.000 0.035 0.000 0.927 599 A HN 0.242 nan 8.150 nan 0.000 0.497 600 D N 0.311 120.748 120.400 0.061 0.000 4.847 600 D HA -0.125 4.515 4.640 0.000 0.000 0.182 600 D C -0.231 176.082 176.300 0.021 0.000 1.235 600 D CA 1.280 55.313 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 -0.247 119.668 119.914 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 61.100 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 4.079 124.641 120.570 -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 1.711 39.730 38.000 0.031 0.000 1.223 602 I HN 0.797 nan 8.210 nan 0.000 0.443 603 Y N 7.576 127.853 120.300 -0.040 0.000 2.429 603 Y HA 0.684 5.234 4.550 0.000 0.000 0.342 603 Y C -1.202 174.727 175.900 0.048 0.000 1.004 603 Y CA -0.595 57.442 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 0.581 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 55.885 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 3.085 121.773 118.700 -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 1.202 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 1.942 122.232 120.570 -0.468 0.000 2.381 606 I HA -0.259 3.911 4.170 0.000 0.000 0.255 606 I C 2.337 178.277 176.117 -0.296 0.000 1.140 606 I CA 1.257 62.223 61.300 -0.556 0.000 1.404 606 I CB -1.563 35.764 38.000 -1.122 0.000 1.075 606 I HN 0.599 nan 8.210 nan 0.000 0.433 607 A N 0.944 123.641 122.820 -0.204 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 1.534 53.650 52.037 0.131 0.000 0.640 607 A CB -0.694 18.438 19.000 0.221 0.000 0.811 607 A HN 0.430 nan 8.150 nan 0.000 0.451 608 K N -0.416 120.010 120.400 0.043 0.000 2.589 608 K HA -0.062 4.259 4.320 0.000 0.000 0.195 608 K C 0.807 177.435 176.600 0.046 0.000 1.040 608 K CA 1.233 57.555 56.287 0.060 0.000 0.950 608 K CB -0.488 32.059 32.500 0.078 0.000 0.781 608 K HN 0.897 nan 8.250 nan 0.000 0.486 609 I N -3.873 116.709 120.570 0.021 0.000 4.026 609 I HA 0.198 4.368 4.170 0.000 0.000 0.324 609 I C -1.082 175.020 176.117 -0.025 0.000 1.474 609 I CA -0.760 60.528 61.300 -0.020 0.000 1.107 609 I CB 0.364 38.298 38.000 -0.109 0.000 1.345 609 I HN -0.099 nan 8.210 nan 0.000 0.531 610 N N 2.750 121.474 118.700 0.041 0.000 2.708 610 N HA -0.131 4.609 4.740 0.000 0.000 0.255 610 N C -0.933 174.624 175.510 0.078 0.000 1.046 610 N CA 0.779 53.864 53.050 0.058 0.000 0.715 610 N CB -1.272 37.229 38.487 0.022 0.000 0.895 610 N HN 0.583 nan 8.380 nan 0.000 0.545 611 L N 0.743 122.076 121.223 0.184 0.000 2.471 611 L HA 0.243 4.583 4.340 0.000 0.000 0.263 611 L C 0.410 177.582 176.870 0.503 0.000 0.985 611 L CA -0.624 54.388 54.840 0.287 0.000 0.868 611 L CB 1.570 43.823 42.059 0.322 0.000 1.203 611 L HN 0.120 nan 8.230 nan 0.000 0.429 612 T N -1.630 113.098 114.554 0.290 0.000 2.900 612 T HA 0.045 4.395 4.350 0.000 0.000 0.307 612 T C 1.386 176.237 174.700 0.250 0.000 1.065 612 T CA -0.426 61.769 62.100 0.159 0.000 1.105 612 T CB 1.549 70.445 68.868 0.047 0.000 0.979 612 T HN 0.470 nan 8.240 nan 0.000 0.544 613 S N 1.304 116.932 115.700 -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 1.823 60.114 58.200 0.152 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 1.094 121.376 120.200 0.138 0.000 2.197 614 E HA -0.185 4.165 4.350 0.000 0.000 0.205 614 E C 1.918 178.554 176.600 0.060 0.000 1.029 614 E CA 1.166 57.614 56.400 0.079 0.000 0.828 614 E CB -0.117 29.594 29.700 0.018 0.000 0.737 614 E HN 0.344 nan 8.360 nan 0.000 0.464 615 K N -0.363 120.069 120.400 0.053 0.000 2.365 615 K HA 0.004 4.324 4.320 0.000 0.000 0.199 615 K C -0.124 176.251 176.600 -0.375 0.000 1.045 615 K CA 0.420 56.574 56.287 -0.222 0.000 0.962 615 K CB 0.075 32.410 32.500 -0.276 0.000 0.759 615 K HN 0.155 nan 8.250 nan 0.000 0.469 616 F N 1.275 121.341 119.950 0.193 0.000 2.458 616 F HA 0.228 4.755 4.527 0.000 0.000 0.336 616 F C 0.527 176.285 175.800 -0.069 0.000 1.114 616 F CA -0.969 57.089 58.000 0.097 0.000 0.987 616 F CB 1.213 40.247 39.000 0.056 0.000 1.130 616 F HN -0.188 nan 8.300 nan 0.000 0.458 617 E N 3.701 123.943 120.200 0.069 0.000 2.261 617 E HA 0.330 4.680 4.350 0.000 0.000 0.308 617 E C -0.463 176.100 176.600 -0.061 0.000 1.400 617 E CA -0.159 56.237 56.400 -0.006 0.000 1.542 617 E CB 0.235 29.926 29.700 -0.016 0.000 1.369 617 E HN 0.495 nan 8.360 nan 0.000 0.493 618 V N -2.504 117.285 119.914 -0.209 0.000 3.230 618 V HA 0.311 4.431 4.120 0.000 0.000 0.302 618 V C -0.175 175.728 176.094 -0.319 0.000 1.421 618 V CA -0.923 61.215 62.300 -0.268 0.000 1.065 618 V CB 2.414 34.029 31.823 -0.346 0.000 1.097 618 V HN 0.146 nan 8.190 nan 0.000 0.460 619 Q N -0.508 119.205 119.800 -0.145 0.000 2.046 619 Q HA 0.300 4.640 4.340 0.000 0.000 0.226 619 Q C 0.121 176.219 176.000 0.164 0.000 0.755 619 Q CA 0.881 56.745 55.803 0.103 0.000 0.924 619 Q CB 1.475 30.267 28.738 0.090 0.000 1.188 619 Q HN 1.002 nan 8.270 nan 0.000 0.450 620 T N 0.662 115.239 114.554 0.039 0.000 2.909 620 T HA 0.744 5.094 4.350 0.000 0.000 0.299 620 T C -0.659 174.073 174.700 0.052 0.000 1.073 620 T CA -0.528 61.613 62.100 0.068 0.000 0.999 620 T CB 0.993 69.885 68.868 0.041 0.000 1.098 620 T HN 0.257 nan 8.240 nan 0.000 0.477 621 I N 0.052 120.682 120.570 0.101 0.000 3.467 621 I HA 0.846 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 0.192 0.000 1.338 621 I HN 0.529 nan 8.210 nan 0.000 0.482 622 E N 1.564 121.817 120.200 0.089 0.000 2.246 622 E HA 0.559 4.909 4.350 0.000 0.000 0.266 622 E C -1.702 174.778 176.600 -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 0.392 nan 8.360 nan 0.000 0.416 623 L N 3.695 124.802 121.223 -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 54.496 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 1.796 122.200 120.300 0.174 0.000 2.596 624 Y HA 0.829 5.379 4.550 0.000 0.000 0.326 624 Y C 0.282 176.206 175.900 0.039 0.000 1.167 624 Y CA -0.531 57.622 58.100 0.088 0.000 1.246 624 Y CB 2.019 40.499 38.460 0.035 0.000 1.347 624 Y HN 0.603 nan 8.280 nan 0.000 0.515 625 S N -0.951 114.800 115.700 0.085 0.000 2.714 625 S HA 0.185 4.655 4.470 0.000 0.000 0.297 625 S C -2.287 172.249 174.600 -0.106 0.000 0.993 625 S CA -1.269 56.898 58.200 -0.055 0.000 0.844 625 S CB 0.495 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 3.253 123.628 120.400 -0.042 0.000 2.312 626 D HA 0.521 5.161 4.640 0.000 0.000 0.252 626 D C -2.293 173.980 176.300 -0.046 0.000 1.150 626 D CA -0.657 53.325 54.000 -0.029 0.000 0.870 626 D CB 0.640 41.444 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 0.585 177.896 177.300 0.019 0.000 1.233 627 P CA -0.216 62.873 63.100 -0.019 0.000 0.789 627 P CB 0.675 32.375 31.700 -0.001 0.000 0.951 628 T N -1.372 113.208 114.554 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 0.807 121.242 120.400 0.057 0.000 2.569 629 D HA 0.340 4.980 4.640 0.000 0.000 0.266 629 D C -0.246 176.075 176.300 0.034 0.000 1.164 629 D CA -0.546 53.484 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 -0.595 119.816 120.400 0.019 0.000 2.462 630 D HA 0.182 4.822 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 0.766 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 0.011 175.832 176.094 -0.455 0.000 1.017 631 V CA -1.038 61.119 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 1.684 122.005 120.570 -0.416 0.000 2.693 632 I HA 0.846 5.016 4.170 0.000 0.000 0.303 632 I C -1.328 174.485 176.117 -0.507 0.000 1.025 632 I CA -0.413 60.661 61.300 -0.377 0.000 1.086 632 I CB 2.106 40.079 38.000 -0.045 0.000 1.268 632 I HN 0.369 nan 8.210 nan 0.000 0.440 633 F N 1.874 121.861 119.950 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 -0.570 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 -0.922 113.756 114.554 0.206 0.000 2.942 634 T HA 0.842 5.192 4.350 0.000 0.000 0.289 634 T C -0.473 174.273 174.700 0.077 0.000 1.044 634 T CA -0.810 61.343 62.100 0.087 0.000 1.023 634 T CB 2.817 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 -1.291 174.957 176.300 -0.087 0.000 1.074 635 R CA -0.807 55.281 56.100 -0.019 0.000 0.924 635 R CB 0.619 30.893 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 0.733 176.580 176.300 -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 40.812 40.800 -0.417 0.000 1.116 636 D HN 0.763 nan 8.370 nan 0.000 0.533 637 G N 2.409 110.890 108.800 -0.531 0.000 2.189 637 G HA2 -0.299 3.661 3.960 0.000 0.000 0.267 637 G HA3 -0.299 3.661 3.960 0.000 0.000 0.267 637 G C 0.502 175.348 174.900 -0.091 0.000 0.975 637 G CA 0.439 45.327 45.100 -0.352 0.000 0.644 637 G HN 0.506 nan 8.290 nan 0.000 0.537 638 S N -0.399 115.221 115.700 -0.133 0.000 2.562 638 S HA 0.730 5.200 4.470 0.000 0.000 0.275 638 S C -0.295 174.181 174.600 -0.207 0.000 1.281 638 S CA -0.272 57.834 58.200 -0.157 0.000 1.045 638 S CB 2.131 65.255 63.200 -0.127 0.000 0.962 638 S HN 0.882 nan 8.310 nan 0.000 0.503 639 L N 3.157 124.183 121.223 -0.329 0.000 2.464 639 L HA 0.610 4.950 4.340 0.000 0.000 0.266 639 L C -1.369 175.373 176.870 -0.213 0.000 0.965 639 L CA -0.317 54.271 54.840 -0.421 0.000 0.833 639 L CB 1.412 43.037 42.059 -0.723 0.000 1.296 639 L HN 0.651 nan 8.230 nan 0.000 0.405 640 I N 4.795 125.278 120.570 -0.144 0.000 2.385 640 I HA 0.632 4.802 4.170 0.000 0.000 0.294 640 I C -0.706 175.438 176.117 0.044 0.000 0.988 640 I CA -0.574 60.689 61.300 -0.061 0.000 1.265 640 I CB 1.749 39.732 38.000 -0.029 0.000 1.388 640 I HN 0.421 nan 8.210 nan 0.000 0.480 641 V N 7.499 127.453 119.914 0.067 0.000 2.969 641 V HA 0.393 4.513 4.120 0.000 0.000 0.304 641 V C -1.840 174.258 176.094 0.006 0.000 1.192 641 V CA -0.589 61.771 62.300 0.100 0.000 0.962 641 V CB 2.165 33.962 31.823 -0.043 0.000 1.045 641 V HN 0.511 nan 8.190 nan 0.000 0.428 642 F N 5.478 125.140 119.950 -0.481 0.000 2.308 642 F HA 0.623 5.150 4.527 0.000 0.000 0.370 642 F C 0.371 175.967 175.800 -0.340 0.000 1.100 642 F CA -0.065 57.484 58.000 -0.752 0.000 1.108 642 F CB 0.969 38.904 39.000 -1.774 0.000 1.293 642 F HN 0.493 nan 8.300 nan 0.000 0.478 643 E N 5.120 125.011 120.200 -0.515 0.000 3.167 643 E HA 0.040 4.390 4.350 0.000 0.000 0.212 643 E C 0.131 176.388 176.600 -0.571 0.000 1.143 643 E CA -0.021 56.110 56.400 -0.449 0.000 1.002 643 E CB 0.868 30.402 29.700 -0.277 0.000 1.315 643 E HN 0.838 nan 8.360 nan 0.000 0.422 644 N N 1.282 119.464 118.700 -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 1.048 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 0.383 54.269 54.000 -0.190 0.000 0.907 645 D CB -0.002 40.722 40.800 -0.127 0.000 0.891 645 D HN 0.423 nan 8.370 nan 0.000 0.531 646 L N -1.663 119.414 121.223 -0.242 0.000 3.227 646 L HA 0.319 4.659 4.340 0.000 0.000 0.287 646 L C 0.027 176.725 176.870 -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 -2.367 173.641 176.300 -0.487 0.000 1.563 647 R CA -1.850 53.939 56.100 -0.519 0.000 1.673 647 R CB 0.270 30.207 30.300 -0.604 0.000 1.258 647 R HN 0.004 nan 8.270 nan 0.000 0.650 648 P HA -0.055 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 0.573 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 -1.354 118.263 119.800 -0.306 0.000 2.437 649 Q HA -0.111 4.229 4.340 0.000 0.000 0.210 649 Q C 0.870 176.846 176.000 -0.041 0.000 0.972 649 Q CA 1.133 56.800 55.803 -0.227 0.000 0.903 649 Q CB -0.875 27.659 28.738 -0.340 0.000 0.967 649 Q HN 0.421 nan 8.270 nan 0.000 0.486 650 Y N 0.142 120.405 120.300 -0.062 0.000 2.555 650 Y HA 0.389 4.939 4.550 0.000 0.000 0.259 650 Y C 0.275 176.200 175.900 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 1.181 122.501 121.223 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 0.215 0.000 1.310 651 L HN 0.010 nan 8.230 nan 0.000 0.409 652 T N 2.640 117.242 114.554 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 -0.575 61.554 62.100 0.049 0.000 0.993 652 T CB 1.476 70.364 68.868 0.034 0.000 1.045 652 T HN 0.385 nan 8.240 nan 0.000 0.454 653 I N 3.170 123.761 120.570 0.035 0.000 2.362 653 I HA 0.380 4.551 4.170 0.000 0.000 0.289 653 I C -0.856 175.275 176.117 0.024 0.000 0.994 653 I CA -0.913 60.405 61.300 0.031 0.000 1.158 653 I CB 1.675 39.688 38.000 0.021 0.000 1.315 653 I HN 0.653 nan 8.210 nan 0.000 0.451 654 D N 7.512 127.929 120.400 0.028 0.000 2.303 654 D HA 0.508 5.148 4.640 0.000 0.000 0.236 654 D C -0.402 175.930 176.300 0.054 0.000 1.068 654 D CA -0.376 53.640 54.000 0.027 0.000 0.830 654 D CB 2.314 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 1.179 122.449 121.223 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 -0.373 54.566 54.840 0.165 0.000 0.803 655 L CB 0.854 43.021 42.059 0.181 0.000 1.212 655 L HN 0.323 nan 8.230 nan 0.000 0.451 656 E N 1.873 122.228 120.200 0.258 0.000 2.316 656 E HA 0.382 4.732 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 54.648 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 0.255 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 32.153 31.700 -0.332 0.000 0.920 658 I N 1.785 122.157 120.570 -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 -0.125 61.089 61.300 -0.143 0.000 1.098 658 I CB 1.603 39.545 38.000 -0.095 0.000 1.279 658 I HN 0.279 nan 8.210 nan 0.000 0.437 659 S N 2.287 117.953 115.700 -0.056 0.000 3.517 659 S HA 0.437 4.907 4.470 0.000 0.000 0.173 659 S C -1.014 173.574 174.600 -0.020 0.000 0.785 659 S CA 0.144 58.323 58.200 -0.035 0.000 0.932 659 S CB 0.398 63.584 63.200 -0.023 0.000 1.213 659 S HN 0.606 nan 8.310 nan 0.000 0.772 660 Q N 0.697 120.493 119.800 -0.007 0.000 3.335 660 Q HA 0.374 4.714 4.340 0.000 0.000 0.185 660 Q C -0.889 175.115 176.000 0.007 0.000 0.811 660 Q CA 0.060 55.862 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 1.814 122.047 120.200 0.056 0.000 2.307 662 E HA -0.209 4.141 4.350 0.000 0.000 0.201 662 E C -0.651 176.056 176.600 0.177 0.000 1.379 662 E CA 0.931 57.377 56.400 0.076 0.000 1.078 662 E CB -0.473 29.278 29.700 0.084 0.000 1.080 662 E HN 0.519 nan 8.360 nan 0.000 0.716 663 H N -0.803 118.299 119.070 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 56.032 56.048 0.094 0.000 1.637 663 H CB -0.052 29.748 29.762 0.062 0.000 2.214 663 H HN 0.406 nan 8.280 nan 0.000 0.451 664 H N 3.385 122.561 119.070 0.178 0.000 2.901 664 H HA 0.446 5.002 4.556 0.000 0.000 0.227 664 H C -0.254 175.233 175.328 0.265 0.000 1.390 664 H CA -0.180 55.974 56.048 0.177 0.000 1.120 664 H CB 0.343 30.152 29.762 0.079 0.000 2.131 664 H HN 0.725 nan 8.280 nan 0.000 0.549 665 H N 0.000 119.137 119.070 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