REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3h3y_1_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 -0.003 114.567 114.554 0.027 0.000 3.025 343 T HA -0.144 4.206 4.350 0.000 0.000 0.270 343 T C 1.359 176.091 174.700 0.054 0.000 1.126 343 T CA 2.043 64.156 62.100 0.021 0.000 1.105 343 T CB -0.564 68.300 68.868 -0.006 0.000 0.884 343 T HN 0.619 nan 8.240 nan 0.000 0.522 344 D N 0.541 120.996 120.400 0.091 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 1.320 55.407 54.000 0.145 0.000 0.833 344 D CB -0.408 40.468 40.800 0.125 0.000 0.954 344 D HN 0.579 nan 8.370 nan 0.000 0.455 345 Y N 0.618 120.978 120.300 0.100 0.000 2.483 345 Y HA 0.161 4.711 4.550 0.000 0.000 0.258 345 Y C 1.403 177.373 175.900 0.117 0.000 1.083 345 Y CA 0.343 58.516 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 -0.256 120.322 120.400 0.298 0.000 2.117 346 D HA -0.181 4.459 4.640 0.000 0.000 0.197 346 D C 2.207 178.542 176.300 0.058 0.000 0.987 346 D CA 2.152 56.259 54.000 0.179 0.000 0.829 346 D CB -0.943 39.893 40.800 0.059 0.000 0.961 346 D HN 0.515 nan 8.370 nan 0.000 0.460 347 T N -1.003 113.537 114.554 -0.023 0.000 2.708 347 T HA -0.187 4.163 4.350 0.000 0.000 0.266 347 T C 2.018 176.591 174.700 -0.212 0.000 1.037 347 T CA 0.772 62.779 62.100 -0.154 0.000 1.146 347 T CB -0.893 67.784 68.868 -0.319 0.000 0.865 347 T HN -0.011 nan 8.240 nan 0.000 0.435 348 F N 1.731 121.556 119.950 -0.209 0.000 1.993 348 F HA -0.096 4.431 4.527 0.000 0.000 0.297 348 F C 2.906 178.596 175.800 -0.183 0.000 1.177 348 F CA 1.352 59.196 58.000 -0.261 0.000 1.182 348 F CB -1.352 37.362 39.000 -0.477 0.000 0.958 348 F HN -0.079 nan 8.300 nan 0.000 0.496 349 V N -0.562 119.344 119.914 -0.014 0.000 2.313 349 V HA -0.429 3.691 4.120 0.000 0.000 0.261 349 V C 2.396 178.573 176.094 0.138 0.000 1.096 349 V CA 2.298 64.651 62.300 0.089 0.000 1.090 349 V CB -1.151 30.750 31.823 0.131 0.000 0.683 349 V HN 0.473 nan 8.190 nan 0.000 0.452 350 S N -1.838 113.899 115.700 0.062 0.000 2.595 350 S HA -0.136 4.334 4.470 0.000 0.000 0.235 350 S C 1.690 176.309 174.600 0.032 0.000 0.974 350 S CA 1.371 59.604 58.200 0.056 0.000 0.942 350 S CB -0.213 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 0.218 120.423 120.200 0.009 0.000 2.110 351 E HA 0.137 4.487 4.350 0.000 0.000 0.193 351 E C 1.969 178.542 176.600 -0.045 0.000 0.950 351 E CA 0.110 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 -0.135 120.329 120.500 -0.060 0.000 2.339 352 R HA 0.018 4.358 4.340 0.000 0.000 0.199 352 R C 0.373 176.309 176.300 -0.606 0.000 1.018 352 R CA 0.719 56.629 56.100 -0.317 0.000 1.036 352 R CB 0.171 30.200 30.300 -0.452 0.000 0.899 352 R HN 0.179 nan 8.270 nan 0.000 0.473 353 F N -2.717 117.179 119.950 -0.089 0.000 3.022 353 F HA 0.229 4.756 4.527 0.000 0.000 0.351 353 F C 1.749 177.545 175.800 -0.007 0.000 1.170 353 F CA -0.424 57.552 58.000 -0.040 0.000 1.066 353 F CB 0.473 39.456 39.000 -0.028 0.000 1.297 353 F HN -0.063 nan 8.300 nan 0.000 0.519 354 G N 0.428 109.292 108.800 0.108 0.000 2.516 354 G HA2 -0.283 3.677 3.960 0.000 0.000 0.221 354 G HA3 -0.283 3.677 3.960 0.000 0.000 0.221 354 G C 1.641 176.583 174.900 0.070 0.000 1.107 354 G CA 1.497 46.643 45.100 0.077 0.000 0.747 354 G HN 0.429 nan 8.290 nan 0.000 0.567 355 S N 0.023 115.761 115.700 0.063 0.000 2.461 355 S HA 0.092 4.562 4.470 0.000 0.000 0.228 355 S C 2.035 176.683 174.600 0.081 0.000 1.005 355 S CA 0.904 59.137 58.200 0.055 0.000 0.942 355 S CB -0.171 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 -0.754 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 2.628 123.283 120.570 0.143 0.000 2.741 357 I HA -0.071 4.099 4.170 0.000 0.000 0.288 357 I C 0.758 176.944 176.117 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 0.116 0.000 1.367 357 I HN 0.635 nan 8.210 nan 0.000 0.563 358 Q N 5.463 125.332 119.800 0.116 0.000 2.281 358 Q HA 0.539 4.879 4.340 0.000 0.000 0.215 358 Q C -0.061 176.023 176.000 0.140 0.000 0.867 358 Q CA -0.020 55.847 55.803 0.107 0.000 0.940 358 Q CB 0.680 29.467 28.738 0.083 0.000 1.111 358 Q HN 0.840 nan 8.270 nan 0.000 0.513 359 A N 0.706 123.646 122.820 0.200 0.000 2.480 359 A HA 0.589 4.909 4.320 0.000 0.000 0.289 359 A C -1.245 176.572 177.584 0.387 0.000 1.044 359 A CA -0.623 51.626 52.037 0.353 0.000 0.761 359 A CB 1.694 20.923 19.000 0.382 0.000 1.289 359 A HN 0.272 nan 8.150 nan 0.000 0.401 360 V N 0.637 120.665 119.914 0.191 0.000 2.623 360 V HA 0.863 4.983 4.120 0.000 0.000 0.304 360 V C -0.594 175.322 176.094 -0.297 0.000 1.054 360 V CA -0.552 61.724 62.300 -0.041 0.000 0.882 360 V CB 1.175 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 2.339 121.804 119.800 -0.557 0.000 2.391 361 Q HA 0.673 5.013 4.340 0.000 0.000 0.279 361 Q C -1.320 174.556 176.000 -0.208 0.000 1.028 361 Q CA -0.478 55.038 55.803 -0.478 0.000 0.836 361 Q CB 2.804 31.023 28.738 -0.866 0.000 1.414 361 Q HN 0.768 nan 8.270 nan 0.000 0.397 362 T N 2.622 117.142 114.554 -0.056 0.000 2.944 362 T HA 0.824 5.174 4.350 0.000 0.000 0.284 362 T C -0.714 174.092 174.700 0.177 0.000 1.010 362 T CA -0.327 61.773 62.100 0.000 0.000 1.025 362 T CB 0.531 69.376 68.868 -0.038 0.000 1.079 362 T HN 0.548 nan 8.240 nan 0.000 0.516 363 F N -1.847 118.120 119.950 0.028 0.000 2.799 363 F HA 0.643 5.170 4.527 0.000 0.000 0.316 363 F C -0.580 175.320 175.800 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 -0.958 113.766 114.554 0.282 0.000 2.948 364 T HA 0.494 4.844 4.350 0.000 0.000 0.285 364 T C -1.514 173.438 174.700 0.419 0.000 1.019 364 T CA -0.485 61.764 62.100 0.248 0.000 1.013 364 T CB 1.709 70.665 68.868 0.147 0.000 1.117 364 T HN 0.813 nan 8.240 nan 0.000 0.533 365 D N 1.373 122.006 120.400 0.389 0.000 2.381 365 D HA 0.329 4.969 4.640 0.000 0.000 0.235 365 D C -0.331 176.081 176.300 0.185 0.000 1.068 365 D CA -0.377 53.794 54.000 0.285 0.000 0.832 365 D CB 1.432 42.374 40.800 0.237 0.000 1.101 365 D HN 0.625 nan 8.370 nan 0.000 0.515 366 S N 2.507 118.283 115.700 0.128 0.000 2.457 366 S HA 0.311 4.781 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 0.097 58.350 58.200 0.089 0.000 1.112 366 S CB 1.097 64.332 63.200 0.059 0.000 1.018 366 S HN 0.750 nan 8.310 nan 0.000 0.511 367 T N 1.813 116.422 114.554 0.092 0.000 5.870 367 T HA -0.139 4.211 4.350 0.000 0.000 0.273 367 T C -0.528 174.247 174.700 0.124 0.000 2.196 367 T CA -0.154 61.996 62.100 0.083 0.000 3.763 367 T CB -1.474 67.436 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 0.364 4.684 4.320 0.000 0.000 0.244 368 K C -2.726 174.085 176.600 0.350 0.000 1.232 368 K CA -1.822 54.648 56.287 0.305 0.000 1.189 368 K CB 0.983 33.701 32.500 0.363 0.000 1.737 368 K HN 0.458 nan 8.250 nan 0.000 0.333 369 P HA -0.023 nan 4.420 nan 0.000 0.265 369 P C 0.799 178.061 177.300 -0.063 0.000 1.193 369 P CA 0.722 63.864 63.100 0.069 0.000 0.765 369 P CB 1.193 32.912 31.700 0.033 0.000 0.823 370 G N 1.672 110.374 108.800 -0.162 0.000 2.279 370 G HA2 -0.224 3.736 3.960 0.000 0.000 0.223 370 G HA3 -0.224 3.736 3.960 0.000 0.000 0.223 370 G C -0.480 174.107 174.900 -0.522 0.000 1.015 370 G CA -0.397 44.469 45.100 -0.390 0.000 0.621 370 G HN 0.503 nan 8.290 nan 0.000 0.506 371 Y N 1.568 121.745 120.300 -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 1.911 40.041 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 -0.765 0.000 1.159 372 A CA -0.570 51.122 52.037 -0.575 0.000 0.799 372 A CB 0.144 18.947 19.000 -0.329 0.000 1.194 372 A HN 0.592 nan 8.150 nan 0.000 0.479 373 F N 2.863 122.522 119.950 -0.485 0.000 2.492 373 F HA 0.631 5.158 4.527 0.000 0.000 0.327 373 F C 0.416 175.930 175.800 -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 0.886 121.395 120.570 -0.102 0.000 2.382 374 I HA 0.764 4.934 4.170 0.000 0.000 0.285 374 I C -0.603 175.528 176.117 0.024 0.000 1.007 374 I CA -0.968 60.291 61.300 -0.069 0.000 1.142 374 I CB 0.948 38.891 38.000 -0.095 0.000 1.289 374 I HN 0.636 nan 8.210 nan 0.000 0.453 375 A N 5.303 128.176 122.820 0.087 0.000 2.409 375 A HA 0.787 5.107 4.320 0.000 0.000 0.262 375 A C 0.179 177.839 177.584 0.127 0.000 1.113 375 A CA -0.188 51.942 52.037 0.154 0.000 0.790 375 A CB 0.452 19.623 19.000 0.285 0.000 1.046 375 A HN 1.194 nan 8.150 nan 0.000 0.496 376 A N 2.709 125.625 122.820 0.160 0.000 2.398 376 A HA 0.653 4.973 4.320 0.000 0.000 0.301 376 A C -0.372 177.334 177.584 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 3.456 123.994 120.400 0.229 0.000 2.240 377 K HA 0.516 4.836 4.320 0.000 0.000 0.271 377 K C -2.769 173.923 176.600 0.152 0.000 1.018 377 K CA -2.036 54.377 56.287 0.210 0.000 0.874 377 K CB 1.058 33.687 32.500 0.215 0.000 1.098 377 K HN 0.320 nan 8.250 nan 0.000 0.458 378 P HA -0.115 nan 4.420 nan 0.000 0.263 378 P C -0.375 176.969 177.300 0.073 0.000 1.175 378 P CA 0.264 63.420 63.100 0.094 0.000 0.761 378 P CB 0.584 32.327 31.700 0.071 0.000 0.794 379 K N 1.153 121.596 120.400 0.072 0.000 2.148 379 K HA -0.056 4.264 4.320 0.000 0.000 0.204 379 K C 0.549 177.169 176.600 0.033 0.000 1.050 379 K CA 1.310 57.630 56.287 0.056 0.000 0.942 379 K CB -0.498 32.036 32.500 0.058 0.000 0.724 379 K HN 0.284 nan 8.250 nan 0.000 0.446 380 S N 0.540 116.260 115.700 0.035 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 -0.534 57.676 58.200 0.017 0.000 1.052 380 S CB 0.006 63.225 63.200 0.032 0.000 1.385 380 S HN 0.747 nan 8.310 nan 0.000 0.490 381 G N 1.291 110.068 108.800 -0.038 0.000 2.501 381 G HA2 -0.179 3.781 3.960 0.000 0.000 0.213 381 G HA3 -0.179 3.781 3.960 0.000 0.000 0.213 381 G C -0.035 174.777 174.900 -0.146 0.000 1.158 381 G CA -0.146 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 -1.182 119.893 121.223 -0.248 0.000 2.541 382 L HA 0.444 4.784 4.340 0.000 0.000 0.187 382 L C 0.171 176.804 176.870 -0.395 0.000 1.098 382 L CA 0.219 54.744 54.840 -0.524 0.000 0.846 382 L CB 0.375 41.842 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 -0.164 175.793 175.900 0.094 0.000 0.960 383 Y CA -1.142 57.034 58.100 0.126 0.000 1.134 383 Y CB 0.770 39.294 38.460 0.107 0.000 1.166 383 Y HN -0.102 nan 8.280 nan 0.000 0.464 384 L N 2.545 123.907 121.223 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 0.305 55.238 54.840 0.156 0.000 0.850 384 L CB 0.663 42.794 42.059 0.120 0.000 1.110 384 L HN 0.692 nan 8.230 nan 0.000 0.496 385 T N 0.339 114.962 114.554 0.115 0.000 2.897 385 T HA 0.006 4.356 4.350 0.000 0.000 0.294 385 T C 1.211 175.957 174.700 0.076 0.000 1.004 385 T CA -0.078 62.078 62.100 0.095 0.000 1.106 385 T CB 1.303 70.221 68.868 0.083 0.000 0.949 385 T HN 0.820 nan 8.240 nan 0.000 0.520 386 T N 3.208 117.798 114.554 0.060 0.000 2.918 386 T HA -0.115 4.236 4.350 0.000 0.000 0.271 386 T C 1.760 176.488 174.700 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 0.166 120.113 119.914 0.056 0.000 2.379 387 V HA 0.019 4.139 4.120 0.000 0.000 0.243 387 V C 2.438 178.584 176.094 0.087 0.000 1.035 387 V CA 1.867 64.205 62.300 0.063 0.000 1.035 387 V CB -0.566 31.293 31.823 0.060 0.000 0.673 387 V HN 0.526 nan 8.190 nan 0.000 0.457 388 Q N -0.390 119.469 119.800 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 2.029 57.906 55.803 0.124 0.000 0.875 388 Q CB -0.113 28.697 28.738 0.119 0.000 0.910 388 Q HN 0.614 nan 8.270 nan 0.000 0.433 389 R N -0.166 120.371 120.500 0.062 0.000 2.140 389 R HA -0.024 4.317 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 0.727 56.847 56.100 0.032 0.000 1.000 389 R CB 0.147 30.469 30.300 0.037 0.000 0.910 389 R HN 0.289 nan 8.270 nan 0.000 0.455 390 E N 0.552 120.779 120.200 0.046 0.000 2.158 390 E HA -0.114 4.236 4.350 0.000 0.000 0.191 390 E C 1.068 177.698 176.600 0.051 0.000 0.982 390 E CA 0.758 57.181 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 0.282 nan 8.360 nan 0.000 0.468 391 D N 1.140 121.600 120.400 0.099 0.000 2.084 391 D HA -0.159 4.481 4.640 0.000 0.000 0.194 391 D C 1.989 178.454 176.300 0.275 0.000 0.990 391 D CA 0.730 54.829 54.000 0.165 0.000 0.826 391 D CB -0.290 40.693 40.800 0.304 0.000 0.971 391 D HN 0.115 nan 8.370 nan 0.000 0.453 392 I N 1.112 121.813 120.570 0.218 0.000 2.286 392 I HA -0.211 3.959 4.170 0.000 0.000 0.248 392 I C 1.955 178.176 176.117 0.174 0.000 1.115 392 I CA 1.452 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 0.382 120.831 120.400 0.082 0.000 2.148 393 K HA -0.113 4.207 4.320 0.000 0.000 0.204 393 K C 1.251 177.900 176.600 0.081 0.000 1.050 393 K CA 1.588 57.911 56.287 0.061 0.000 0.942 393 K CB -0.246 32.265 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 -0.242 175.170 175.510 -0.162 0.000 1.208 394 N CA -0.083 52.933 53.050 -0.056 0.000 0.834 394 N CB 0.275 38.695 38.487 -0.111 0.000 1.072 394 N HN 0.206 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 1.577 177.584 175.900 0.178 0.000 1.134 395 Y CA -0.154 58.054 58.100 0.180 0.000 1.261 395 Y CB 0.327 38.943 38.460 0.261 0.000 1.143 395 Y HN 0.106 nan 8.280 nan 0.000 0.523 396 L N -0.140 121.238 121.223 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 1.500 56.465 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 1.215 57.533 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 55.225 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 1.818 122.156 120.300 0.064 0.000 2.624 399 Y HA 0.103 4.653 4.550 0.000 0.000 0.354 399 Y C -0.289 175.623 175.900 0.020 0.000 1.051 399 Y CA -1.174 56.938 58.100 0.019 0.000 1.377 399 Y CB -0.467 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 5.627 124.187 118.700 -0.233 0.000 2.414 400 N HA 0.159 4.899 4.740 0.000 0.000 0.268 400 N C -1.506 173.929 175.510 -0.125 0.000 1.286 400 N CA 0.046 53.005 53.050 -0.152 0.000 0.896 400 N CB 0.738 39.120 38.487 -0.175 0.000 1.093 400 N HN 0.540 nan 8.380 nan 0.000 0.480 401 L N 0.876 122.082 121.223 -0.029 0.000 2.493 401 L HA 0.610 4.950 4.340 0.000 0.000 0.265 401 L C 0.312 177.170 176.870 -0.021 0.000 0.954 401 L CA -0.504 54.326 54.840 -0.016 0.000 0.844 401 L CB 1.806 43.887 42.059 0.036 0.000 1.302 401 L HN 0.619 nan 8.230 nan 0.000 0.405 402 A N 4.067 126.867 122.820 -0.033 0.000 1.924 402 A HA 0.425 4.745 4.320 0.000 0.000 0.211 402 A C -1.532 176.029 177.584 -0.038 0.000 1.198 402 A CA 0.336 52.353 52.037 -0.033 0.000 0.657 402 A CB -1.401 17.578 19.000 -0.036 0.000 0.852 402 A HN 0.651 nan 8.150 nan 0.000 0.454 403 P HA 0.061 nan 4.420 nan 0.000 0.266 403 P C 0.201 177.463 177.300 -0.065 0.000 1.193 403 P CA -0.167 62.896 63.100 -0.061 0.000 0.770 403 P CB 0.131 31.789 31.700 -0.070 0.000 0.836 404 I N -0.250 120.275 120.570 -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 -0.099 0.000 1.221 404 I CA 0.629 61.886 61.300 -0.072 0.000 1.435 404 I CB -1.174 36.789 38.000 -0.062 0.000 1.345 404 I HN 0.386 nan 8.210 nan 0.000 0.558 405 T N 4.649 119.149 114.554 -0.090 0.000 2.881 405 T HA 0.658 5.008 4.350 0.000 0.000 0.291 405 T C -2.660 171.946 174.700 -0.157 0.000 0.990 405 T CA -1.458 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 -0.510 176.653 177.300 -0.229 0.000 1.084 406 P CA 0.329 63.248 63.100 -0.301 0.000 0.751 406 P CB -0.247 31.201 31.700 -0.421 0.000 0.645 407 S N 1.854 117.413 115.700 -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 0.582 63.728 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 -0.424 175.711 176.117 0.029 0.000 1.011 408 I CA -0.582 60.705 61.300 -0.021 0.000 1.326 408 I CB 0.211 38.194 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 0.597 4.767 4.170 0.000 0.000 0.303 409 I C -0.791 175.392 176.117 0.109 0.000 1.505 409 I CA -0.792 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 2.957 118.736 115.700 0.132 0.000 2.565 410 S HA 0.635 5.105 4.470 0.000 0.000 0.274 410 S C -2.468 172.185 174.600 0.088 0.000 1.309 410 S CA -0.698 57.608 58.200 0.178 0.000 1.043 410 S CB 0.319 63.724 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 -0.526 176.494 177.300 -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 -0.538 0.000 0.855 412 N N 2.020 120.544 118.700 -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 -0.711 37.681 38.487 -0.158 0.000 1.251 412 N HN 0.257 nan 8.380 nan 0.000 0.502 413 Y N 2.462 122.700 120.300 -0.102 0.000 2.359 413 Y HA 0.195 4.745 4.550 0.000 0.000 0.330 413 Y C 0.619 176.315 175.900 -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 4.994 126.090 121.223 -0.211 0.000 2.313 414 L HA 0.488 4.828 4.340 0.000 0.000 0.283 414 L C -1.465 175.247 176.870 -0.263 0.000 1.013 414 L CA -0.609 54.160 54.840 -0.118 0.000 0.816 414 L CB 0.809 42.852 42.059 -0.026 0.000 1.236 414 L HN 0.570 nan 8.230 nan 0.000 0.419 415 F N 4.288 124.238 119.950 -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 40.737 39.000 -0.183 0.000 1.169 415 F HN 0.131 nan 8.300 nan 0.000 0.472 416 I N 2.907 123.498 120.570 0.035 0.000 2.355 416 I HA 0.228 4.398 4.170 0.000 0.000 0.288 416 I C -0.145 175.953 176.117 -0.031 0.000 0.999 416 I CA -0.841 60.397 61.300 -0.102 0.000 1.163 416 I CB 1.195 38.997 38.000 -0.329 0.000 1.316 416 I HN 0.422 nan 8.210 nan 0.000 0.454 417 K N 5.338 125.704 120.400 -0.058 0.000 2.273 417 K HA 0.300 4.620 4.320 0.000 0.000 0.287 417 K C -0.405 176.232 176.600 0.062 0.000 1.089 417 K CA -0.079 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 3.208 117.834 114.554 0.119 0.000 2.837 418 T HA 0.231 4.581 4.350 0.000 0.000 0.285 418 T C -0.101 174.661 174.700 0.103 0.000 0.984 418 T CA -0.564 61.606 62.100 0.116 0.000 1.049 418 T CB 0.691 69.656 68.868 0.161 0.000 0.947 418 T HN 0.359 nan 8.240 nan 0.000 0.472 419 N N 2.160 120.908 118.700 0.080 0.000 2.696 419 N HA 0.445 5.185 4.740 0.000 0.000 0.246 419 N C -1.231 174.316 175.510 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 1.873 123.135 121.223 0.065 0.000 2.379 420 L HA 0.577 4.917 4.340 0.000 0.000 0.269 420 L C -0.715 176.183 176.870 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 -1.767 174.870 176.600 0.063 0.000 0.966 421 K CA -0.540 55.777 56.287 0.050 0.000 0.827 421 K CB 2.121 34.649 32.500 0.046 0.000 1.178 421 K HN 0.355 nan 8.250 nan 0.000 0.437 422 V N 1.954 121.913 119.914 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 33.504 31.823 0.062 0.000 0.991 422 V HN 0.856 nan 8.190 nan 0.000 0.427 423 T N 3.524 118.178 114.554 0.167 0.000 2.795 423 T HA 0.744 5.094 4.350 0.000 0.000 0.282 423 T C -0.813 174.021 174.700 0.223 0.000 0.980 423 T CA -0.385 61.832 62.100 0.196 0.000 1.012 423 T CB 0.979 69.942 68.868 0.159 0.000 0.936 423 T HN 0.752 nan 8.240 nan 0.000 0.457 424 Y N 1.682 122.014 120.300 0.054 0.000 2.605 424 Y HA 0.833 5.383 4.550 0.000 0.000 0.343 424 Y C -0.580 175.351 175.900 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 39.445 38.460 0.057 0.000 1.288 424 Y HN 0.856 nan 8.280 nan 0.000 0.481 425 A N 3.273 126.109 122.820 0.026 0.000 2.309 425 A HA 0.401 4.721 4.320 0.000 0.000 0.290 425 A C 0.707 178.263 177.584 -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 2.562 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 0.206 nan 8.380 nan 0.000 0.428 428 K N 0.419 120.872 120.400 0.087 0.000 2.458 428 K HA 0.185 4.505 4.320 0.000 0.000 0.194 428 K C -0.102 176.586 176.600 0.146 0.000 1.024 428 K CA -0.015 56.334 56.287 0.105 0.000 1.108 428 K CB 0.215 32.779 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 1.408 43.685 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 -0.020 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 0.341 29.008 28.738 -0.119 0.000 0.895 430 Q HN 0.672 nan 8.270 nan 0.000 0.440 431 E N 0.706 120.777 120.200 -0.214 0.000 2.869 431 E HA 0.158 4.508 4.350 0.000 0.000 0.258 431 E C -0.271 176.339 176.600 0.016 0.000 1.354 431 E CA -0.203 56.054 56.400 -0.239 0.000 1.065 431 E CB 0.376 29.631 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 -0.022 4.448 4.470 0.000 0.000 0.269 432 S C 0.948 175.645 174.600 0.163 0.000 1.334 432 S CA -0.111 58.160 58.200 0.120 0.000 1.015 432 S CB 0.440 63.707 63.200 0.111 0.000 0.912 432 S HN 0.458 nan 8.310 nan 0.000 0.541 433 E N 0.768 121.022 120.200 0.090 0.000 2.085 433 E HA -0.228 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 1.479 57.891 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 0.707 nan 8.360 nan 0.000 0.453 434 Q N 0.094 119.937 119.800 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 1.861 57.703 55.803 0.065 0.000 0.862 434 Q CB -0.442 28.338 28.738 0.071 0.000 0.905 434 Q HN 0.428 nan 8.270 nan 0.000 0.429 435 W N -0.179 121.102 121.300 -0.032 0.000 2.380 435 W HA -0.122 4.538 4.660 0.000 0.000 0.317 435 W C 1.712 178.206 176.519 -0.040 0.000 1.196 435 W CA 1.225 58.554 57.345 -0.027 0.000 1.307 435 W CB -0.604 28.843 29.460 -0.021 0.000 1.157 435 W HN 0.219 nan 8.180 nan 0.000 0.483 436 L N 1.323 122.538 121.223 -0.013 0.000 1.991 436 L HA -0.319 4.021 4.340 0.000 0.000 0.221 436 L C 2.199 178.863 176.870 -0.343 0.000 1.079 436 L CA 2.723 57.382 54.840 -0.302 0.000 0.778 436 L CB -1.276 40.678 42.059 -0.174 0.000 0.893 436 L HN 0.211 nan 8.230 nan 0.000 0.437 437 E N -0.700 119.381 120.200 -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 46.376 45.100 -0.211 0.000 0.766 438 G HN 0.170 nan 8.290 nan 0.000 0.583 439 Q N 0.382 119.859 119.800 -0.539 0.000 2.170 439 Q HA -0.063 4.278 4.340 0.000 0.000 0.203 439 Q C 2.540 178.373 176.000 -0.278 0.000 0.976 439 Q CA 1.684 57.160 55.803 -0.545 0.000 0.858 439 Q CB -0.290 27.869 28.738 -0.965 0.000 0.907 439 Q HN 0.793 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 0.034 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 0.719 61.951 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 0.121 nan 8.210 nan 0.000 0.431 441 I N 2.028 122.578 120.570 -0.034 0.000 2.657 441 I HA -0.284 3.886 4.170 0.000 0.000 0.261 441 I C 1.637 177.808 176.117 0.089 0.000 1.212 441 I CA 1.605 62.941 61.300 0.061 0.000 1.453 441 I CB -0.303 37.753 38.000 0.093 0.000 1.092 441 I HN 0.266 nan 8.210 nan 0.000 0.452 442 D N 0.854 121.265 120.400 0.019 0.000 2.120 442 D HA -0.112 4.528 4.640 0.000 0.000 0.202 442 D C 2.101 178.436 176.300 0.059 0.000 0.972 442 D CA 0.769 54.795 54.000 0.043 0.000 0.837 442 D CB -0.091 40.708 40.800 -0.001 0.000 0.989 442 D HN 0.199 nan 8.370 nan 0.000 0.469 443 K N 0.855 121.281 120.400 0.044 0.000 2.063 443 K HA -0.082 4.238 4.320 0.000 0.000 0.208 443 K C 2.314 178.971 176.600 0.096 0.000 1.048 443 K CA 0.423 56.785 56.287 0.126 0.000 0.928 443 K CB -0.582 31.986 32.500 0.114 0.000 0.713 443 K HN 0.284 nan 8.250 nan 0.000 0.442 444 I N 0.892 121.443 120.570 -0.031 0.000 2.163 444 I HA -0.319 3.851 4.170 0.000 0.000 0.243 444 I C 2.175 178.196 176.117 -0.160 0.000 1.085 444 I CA 1.678 62.870 61.300 -0.180 0.000 1.347 444 I CB -0.345 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 0.537 120.876 120.400 -0.103 0.000 2.117 445 D HA -0.196 4.444 4.640 0.000 0.000 0.198 445 D C 2.363 178.733 176.300 0.117 0.000 0.982 445 D CA 0.960 55.042 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 -0.652 119.903 120.500 0.092 0.000 2.152 446 R HA -0.169 4.171 4.340 0.000 0.000 0.232 446 R C 1.919 178.225 176.300 0.008 0.000 1.117 446 R CA 0.870 57.033 56.100 0.104 0.000 0.981 446 R CB -0.541 29.873 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 1.143 58.703 58.100 -0.899 0.000 1.159 447 Y CB -0.683 36.823 38.460 -1.590 0.000 1.008 447 Y HN -0.036 nan 8.280 nan 0.000 0.527 448 Y N 0.918 120.918 120.300 -0.500 0.000 2.145 448 Y HA -0.259 4.291 4.550 0.000 0.000 0.286 448 Y C 2.885 178.629 175.900 -0.261 0.000 1.145 448 Y CA 2.727 60.589 58.100 -0.398 0.000 1.148 448 Y CB -0.746 37.656 38.460 -0.097 0.000 0.981 448 Y HN 0.281 nan 8.280 nan 0.000 0.507 449 T N -1.930 112.648 114.554 0.039 0.000 2.684 449 T HA -0.216 4.134 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 1.755 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 1.060 121.220 120.200 -0.066 0.000 2.028 450 E HA -0.096 4.254 4.350 0.000 0.000 0.190 450 E C 1.613 178.150 176.600 -0.105 0.000 0.984 450 E CA 1.379 57.752 56.400 -0.045 0.000 0.800 450 E CB -0.007 29.714 29.700 0.036 0.000 0.758 450 E HN 0.525 nan 8.360 nan 0.000 0.448 451 D N -1.168 119.071 120.400 -0.270 0.000 2.417 451 D HA 0.036 4.676 4.640 0.000 0.000 0.207 451 D C 1.319 177.407 176.300 -0.352 0.000 1.075 451 D CA 0.232 54.071 54.000 -0.268 0.000 0.851 451 D CB 1.087 41.774 40.800 -0.188 0.000 0.976 451 D HN -0.004 nan 8.370 nan 0.000 0.505 452 V N 0.265 119.911 119.914 -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 0.096 62.175 62.300 -0.368 0.000 1.225 452 V CB 0.299 31.757 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 -0.107 0.000 1.775 453 E HA 0.441 4.791 4.350 0.000 0.000 0.266 453 E C -0.901 175.648 176.600 -0.086 0.000 1.191 453 E CA 0.332 56.701 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 1.086 121.567 120.570 -0.148 0.000 2.793 454 I HA 0.136 4.306 4.170 0.000 0.000 0.295 454 I C -0.824 175.210 176.117 -0.137 0.000 1.610 454 I CA -0.905 60.348 61.300 -0.078 0.000 0.986 454 I CB 1.550 39.543 38.000 -0.012 0.000 1.402 454 I HN 0.181 nan 8.210 nan 0.000 0.500 455 F N 5.105 125.058 119.950 0.006 0.000 2.467 455 F HA 0.252 4.779 4.527 0.000 0.000 0.362 455 F C 1.368 177.172 175.800 0.006 0.000 1.090 455 F CA 0.448 58.447 58.000 -0.001 0.000 1.202 455 F CB 0.269 39.272 39.000 0.005 0.000 1.113 455 F HN 0.539 nan 8.300 nan 0.000 0.541 456 N N -0.169 118.612 118.700 0.135 0.000 2.900 456 N HA -0.240 4.500 4.740 0.000 0.000 0.240 456 N C 0.285 175.849 175.510 0.090 0.000 0.953 456 N CA 0.943 54.059 53.050 0.109 0.000 0.950 456 N CB -1.090 37.467 38.487 0.116 0.000 1.102 456 N HN 0.462 nan 8.380 nan 0.000 0.593 457 S N 0.027 115.757 115.700 0.050 0.000 2.600 457 S HA 0.531 5.001 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 1.257 116.944 115.700 -0.021 0.000 2.627 458 S HA 0.653 5.123 4.470 0.000 0.000 0.283 458 S C -1.062 173.482 174.600 -0.093 0.000 1.127 458 S CA -0.803 57.362 58.200 -0.058 0.000 0.863 458 S CB 1.083 64.217 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 -0.015 175.687 175.800 -0.164 0.000 1.114 459 F CA -0.478 57.396 58.000 -0.211 0.000 1.135 459 F CB 0.671 39.547 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 0.763 19.578 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 1.606 178.021 176.600 -0.307 0.000 1.047 461 K CA 2.263 58.322 56.287 -0.379 0.000 0.930 461 K CB -0.052 32.447 32.500 -0.002 0.000 0.720 461 K HN 0.757 nan 8.250 nan 0.000 0.450 462 S N 0.424 115.968 115.700 -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 1.061 59.142 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 0.323 nan 8.310 nan 0.000 0.495 463 K N 1.423 121.583 120.400 -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 0.015 119.042 119.600 -0.955 0.000 2.213 464 M HA -0.101 4.379 4.480 0.000 0.000 0.263 464 M C 1.468 177.618 176.300 -0.249 0.000 1.062 464 M CA 1.611 56.456 55.300 -0.758 0.000 1.105 464 M CB -0.300 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 0.716 121.817 121.223 -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 -1.076 40.934 42.059 -0.082 0.000 0.899 465 L HN 0.648 nan 8.230 nan 0.000 0.433 466 T N -2.566 111.918 114.554 -0.116 0.000 2.915 466 T HA -0.208 4.142 4.350 0.000 0.000 0.269 466 T C 1.731 176.358 174.700 -0.122 0.000 1.071 466 T CA 0.941 62.971 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 1.138 121.304 120.300 -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 1.337 59.338 58.100 -0.164 0.000 1.133 467 Y CB -0.432 37.925 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 -0.366 3.754 4.120 0.000 0.000 0.249 468 V C 1.781 177.854 176.094 -0.036 0.000 1.056 468 V CA 2.238 64.536 62.300 -0.004 0.000 1.022 468 V CB -0.712 31.106 31.823 -0.008 0.000 0.641 468 V HN 0.376 nan 8.190 nan 0.000 0.445 469 D N -0.237 120.135 120.400 -0.047 0.000 2.203 469 D HA -0.202 4.438 4.640 0.000 0.000 0.199 469 D C 1.837 178.077 176.300 -0.100 0.000 0.997 469 D CA 1.629 55.592 54.000 -0.060 0.000 0.863 469 D CB -0.352 40.408 40.800 -0.067 0.000 0.928 469 D HN 0.496 nan 8.370 nan 0.000 0.458 470 D N -0.842 119.482 120.400 -0.127 0.000 2.355 470 D HA 0.106 4.746 4.640 0.000 0.000 0.218 470 D C 1.649 177.848 176.300 -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 -0.418 122.333 122.820 -0.116 0.000 2.119 471 A HA 0.111 4.431 4.320 0.000 0.000 0.217 471 A C 0.646 178.170 177.584 -0.100 0.000 1.153 471 A CA 0.684 52.660 52.037 -0.102 0.000 0.692 471 A CB 0.068 19.007 19.000 -0.101 0.000 0.799 471 A HN 0.286 nan 8.150 nan 0.000 0.458 472 D N -4.794 115.549 120.400 -0.096 0.000 2.622 472 D HA 0.428 5.068 4.640 0.000 0.000 0.255 472 D C -0.333 175.925 176.300 -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 41.529 40.800 0.061 0.000 1.369 472 D HN 0.118 nan 8.370 nan 0.000 0.425 473 H N -0.490 118.626 119.070 0.076 0.000 2.536 473 H HA 0.243 4.799 4.556 0.000 0.000 0.276 473 H C 0.774 176.143 175.328 0.068 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 -0.140 115.650 115.700 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 63.536 63.200 0.204 0.000 1.017 474 S HN 0.004 nan 8.310 nan 0.000 0.576 475 V N 3.136 123.111 119.914 0.102 0.000 2.217 475 V HA 0.404 4.524 4.120 0.000 0.000 0.264 475 V C 1.254 177.387 176.094 0.065 0.000 1.107 475 V CA -0.209 62.148 62.300 0.096 0.000 0.913 475 V CB 0.159 32.002 31.823 0.032 0.000 1.153 475 V HN 0.531 nan 8.190 nan 0.000 0.469 476 I N 2.586 123.206 120.570 0.083 0.000 2.335 476 I HA -0.022 4.148 4.170 0.000 0.000 0.251 476 I C 1.229 177.363 176.117 0.027 0.000 1.129 476 I CA 1.680 63.009 61.300 0.048 0.000 1.402 476 I CB 0.195 38.220 38.000 0.041 0.000 1.069 476 I HN 0.730 nan 8.210 nan 0.000 0.424 477 G N -0.471 108.352 108.800 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 0.941 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 0.164 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 2.188 nan 8.310 nan 0.000 0.511 479 S N -0.411 115.313 115.700 0.040 0.000 2.720 479 S HA 0.967 5.437 4.470 0.000 0.000 0.287 479 S C -0.890 173.734 174.600 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 0.044 122.890 122.820 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 51.533 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 0.899 nan 8.150 nan 0.000 0.408 481 T N 2.621 117.213 114.554 0.062 0.000 2.881 481 T HA 0.618 4.968 4.350 0.000 0.000 0.291 481 T C -0.215 174.520 174.700 0.059 0.000 0.990 481 T CA -0.209 61.923 62.100 0.053 0.000 0.976 481 T CB 0.403 69.293 68.868 0.037 0.000 0.970 481 T HN 1.036 nan 8.240 nan 0.000 0.438 482 I N 0.995 121.601 120.570 0.059 0.000 2.750 482 I HA 0.754 4.924 4.170 0.000 0.000 0.308 482 I C -0.646 175.481 176.117 0.018 0.000 1.016 482 I CA -0.916 60.413 61.300 0.048 0.000 1.098 482 I CB 1.982 40.025 38.000 0.071 0.000 1.279 482 I HN 0.437 nan 8.210 nan 0.000 0.454 483 Q N 3.070 122.871 119.800 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 1.780 121.342 119.600 -0.063 0.000 2.238 484 M HA 0.450 4.930 4.480 0.000 0.000 0.350 484 M C -1.077 175.235 176.300 0.019 0.000 1.138 484 M CA -0.763 54.493 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 3.051 122.988 119.914 0.038 0.000 2.407 485 V HA 0.497 4.617 4.120 0.000 0.000 0.291 485 V C -0.498 175.703 176.094 0.178 0.000 1.018 485 V CA -0.780 61.504 62.300 -0.027 0.000 0.842 485 V CB 1.445 33.045 31.823 -0.373 0.000 0.996 485 V HN 0.741 nan 8.190 nan 0.000 0.426 486 R N 2.652 123.257 120.500 0.175 0.000 2.294 486 R HA 0.462 4.802 4.340 0.000 0.000 0.319 486 R C -0.173 176.175 176.300 0.080 0.000 0.984 486 R CA -0.209 55.956 56.100 0.109 0.000 0.861 486 R CB 1.045 31.284 30.300 -0.103 0.000 1.104 486 R HN 0.761 nan 8.270 nan 0.000 0.451 487 E N 2.888 123.193 120.200 0.176 0.000 2.089 487 E HA 0.166 4.516 4.350 0.000 0.000 0.284 487 E C -0.687 175.973 176.600 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 0.248 nan 8.360 nan 0.000 0.396 488 V N 4.594 124.550 119.914 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 -0.188 62.139 62.300 0.044 0.000 0.986 488 V CB 1.244 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 -0.070 4.270 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 -0.309 118.382 118.700 -0.015 0.000 2.399 490 N HA 0.102 4.842 4.740 0.000 0.000 0.284 490 N C 0.167 175.678 175.510 0.002 0.000 1.025 490 N CA -0.394 52.656 53.050 0.001 0.000 0.885 490 N CB 0.910 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 3.105 123.036 119.950 -0.031 0.000 2.325 491 F HA 0.116 4.643 4.527 0.000 0.000 0.299 491 F C 1.386 177.241 175.800 0.092 0.000 1.090 491 F CA 0.434 58.426 58.000 -0.013 0.000 1.392 491 F CB -0.618 38.187 39.000 -0.324 0.000 1.053 491 F HN 0.546 nan 8.300 nan 0.000 0.521 492 Y N 2.614 122.158 120.300 -1.261 0.000 2.220 492 Y HA 0.078 4.628 4.550 0.000 0.000 0.291 492 Y C 0.476 176.142 175.900 -0.391 0.000 1.129 492 Y CA 1.295 58.748 58.100 -1.078 0.000 1.161 492 Y CB -0.012 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 -0.912 119.269 120.400 -0.364 0.000 2.523 493 K HA 0.389 4.709 4.320 0.000 0.000 0.257 493 K C -0.550 175.547 176.600 -0.839 0.000 0.932 493 K CA -0.522 55.392 56.287 -0.621 0.000 0.812 493 K CB 1.416 33.708 32.500 -0.347 0.000 1.326 493 K HN -0.042 nan 8.250 nan 0.000 0.433 494 T N -0.151 113.604 114.554 -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 -0.601 0.000 1.057 494 T CA -1.057 60.394 62.100 -1.082 0.000 1.047 494 T CB -0.201 67.970 68.868 -1.163 0.000 0.991 494 T HN 0.360 nan 8.240 nan 0.000 0.540 495 P HA 0.060 nan 4.420 nan 0.000 0.269 495 P C 1.300 178.547 177.300 -0.089 0.000 1.217 495 P CA -0.258 62.716 63.100 -0.210 0.000 0.783 495 P CB 0.407 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 59.076 56.400 0.048 0.000 0.851 496 E CB -1.655 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 1.131 123.961 122.820 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 53.362 52.037 0.003 0.000 0.627 497 A CB -0.195 18.791 19.000 -0.024 0.000 1.060 497 A HN 0.562 nan 8.150 nan 0.000 0.487 498 G N -1.710 107.073 108.800 -0.029 0.000 2.494 498 G HA2 0.460 4.420 3.960 0.000 0.000 0.308 498 G HA3 0.460 4.420 3.960 0.000 0.000 0.308 498 G C -1.736 173.069 174.900 -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 0.331 120.779 120.570 -0.203 0.000 2.433 499 I HA 0.809 4.979 4.170 0.000 0.000 0.292 499 I C -0.348 175.636 176.117 -0.222 0.000 1.001 499 I CA -1.178 59.976 61.300 -0.243 0.000 1.119 499 I CB 1.459 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 4.498 124.759 120.400 -0.230 0.000 2.435 500 K HA 0.425 4.745 4.320 0.000 0.000 0.251 500 K C -1.068 175.405 176.600 -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 -0.035 175.879 175.900 0.023 0.000 1.146 501 Y CA -0.072 58.033 58.100 0.009 0.000 1.283 501 Y CB 0.164 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 0.793 119.580 118.700 0.145 0.000 2.708 502 N HA -0.251 4.489 4.740 0.000 0.000 0.251 502 N C -1.057 174.563 175.510 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 -0.172 118.652 118.700 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 39.941 38.487 0.188 0.000 1.586 503 N HN -0.057 nan 8.380 nan 0.000 0.491 504 Q N 1.855 121.739 119.800 0.140 0.000 2.295 504 Q HA 0.423 4.763 4.340 0.000 0.000 0.259 504 Q C -0.134 175.922 176.000 0.094 0.000 0.976 504 Q CA -0.245 55.634 55.803 0.127 0.000 0.923 504 Q CB 0.422 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 -0.544 120.093 120.570 0.112 0.000 3.062 505 I HA 0.543 4.713 4.170 0.000 0.000 0.316 505 I C -0.303 175.921 176.117 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 0.890 121.373 120.400 0.137 0.000 2.209 506 K HA 0.302 4.622 4.320 0.000 0.000 0.238 506 K C -0.927 175.770 176.600 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 32.865 32.500 0.051 0.000 1.162 506 K HN 0.515 nan 8.250 nan 0.000 0.485 507 D N 0.452 120.852 120.400 -0.000 0.000 2.382 507 D HA 0.105 4.745 4.640 0.000 0.000 0.245 507 D C 0.093 176.456 176.300 0.105 0.000 1.120 507 D CA 0.509 54.480 54.000 -0.049 0.000 0.890 507 D CB 0.620 41.331 40.800 -0.148 0.000 1.201 507 D HN 0.487 nan 8.370 nan 0.000 0.433 508 R N 0.138 120.759 120.500 0.202 0.000 4.010 508 R HA -0.256 4.084 4.340 0.000 0.000 0.409 508 R C 1.540 177.933 176.300 0.155 0.000 1.120 508 R CA 1.155 57.361 56.100 0.176 0.000 1.244 508 R CB -1.927 28.441 30.300 0.113 0.000 1.799 508 R HN 0.355 nan 8.270 nan 0.000 0.559 509 S N 0.230 116.034 115.700 0.174 0.000 2.355 509 S HA 0.012 4.482 4.470 0.000 0.000 0.222 509 S C 1.022 175.694 174.600 0.120 0.000 1.031 509 S CA 0.743 59.018 58.200 0.124 0.000 0.993 509 S CB 0.040 63.310 63.200 0.118 0.000 0.859 509 S HN 0.374 nan 8.310 nan 0.000 0.453 510 M N 2.738 122.422 119.600 0.140 0.000 2.390 510 M HA 0.035 4.515 4.480 0.000 0.000 0.353 510 M C -0.937 175.439 176.300 0.128 0.000 1.623 510 M CA 0.726 56.114 55.300 0.147 0.000 1.065 510 M CB -0.267 32.418 32.600 0.141 0.000 2.025 510 M HN 0.509 nan 8.290 nan 0.000 0.461 511 E N 3.668 123.966 120.200 0.163 0.000 2.343 511 E HA 0.401 4.751 4.350 0.000 0.000 0.286 511 E C -1.195 175.541 176.600 0.226 0.000 0.915 511 E CA -0.938 55.544 56.400 0.137 0.000 0.784 511 E CB 0.939 30.709 29.700 0.116 0.000 1.251 511 E HN 0.641 nan 8.360 nan 0.000 0.407 512 S N 2.562 118.350 115.700 0.146 0.000 2.634 512 S HA 0.271 4.741 4.470 0.000 0.000 0.261 512 S C 0.406 175.152 174.600 0.243 0.000 1.271 512 S CA -0.172 58.147 58.200 0.199 0.000 0.985 512 S CB 0.376 63.666 63.200 0.149 0.000 0.968 512 S HN 0.731 nan 8.310 nan 0.000 0.568 513 N N -0.151 118.729 118.700 0.299 0.000 2.374 513 N HA 0.397 5.137 4.740 0.000 0.000 0.284 513 N C -0.364 175.178 175.510 0.053 0.000 1.280 513 N CA -0.321 52.859 53.050 0.217 0.000 0.963 513 N CB -0.320 38.338 38.487 0.285 0.000 1.141 513 N HN 0.805 nan 8.380 nan 0.000 0.565 514 T N -2.535 112.014 114.554 -0.008 0.000 2.875 514 T HA 0.610 4.960 4.350 0.000 0.000 0.284 514 T C -0.540 174.119 174.700 -0.068 0.000 0.995 514 T CA -0.848 61.137 62.100 -0.192 0.000 1.060 514 T CB -0.084 68.701 68.868 -0.138 0.000 0.967 514 T HN 0.517 nan 8.240 nan 0.000 0.476 515 F N -1.004 118.959 119.950 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 40.101 39.000 -0.069 0.000 1.230 515 F HN 0.505 nan 8.300 nan 0.000 0.450 516 S N 2.974 118.825 115.700 0.251 0.000 2.516 516 S HA 0.248 4.718 4.470 0.000 0.000 0.282 516 S C -0.796 173.966 174.600 0.269 0.000 1.286 516 S CA -0.366 57.930 58.200 0.160 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 3.342 123.298 119.950 0.010 0.000 2.422 517 F HA 0.523 5.050 4.527 0.000 0.000 0.333 517 F C -0.082 175.507 175.800 -0.351 0.000 1.095 517 F CA -1.239 56.687 58.000 -0.123 0.000 1.038 517 F CB 0.913 39.878 39.000 -0.059 0.000 1.156 517 F HN 0.436 nan 8.300 nan 0.000 0.483 518 N N 2.987 120.908 118.700 -1.297 0.000 2.546 518 N HA 0.147 4.887 4.740 0.000 0.000 0.238 518 N C 0.528 175.182 175.510 -1.427 0.000 0.984 518 N CA 0.219 52.628 53.050 -1.067 0.000 0.935 518 N CB 1.184 39.335 38.487 -0.560 0.000 1.122 518 N HN 0.757 nan 8.380 nan 0.000 0.510 519 S N 2.716 117.733 115.700 -1.138 0.000 2.363 519 S HA -0.000 4.470 4.470 0.000 0.000 0.218 519 S C 1.374 175.787 174.600 -0.312 0.000 1.035 519 S CA 1.382 59.235 58.200 -0.580 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 0.912 121.381 120.500 -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 -0.357 55.732 56.100 -0.018 0.000 1.140 521 R CB 0.721 31.030 30.300 0.015 0.000 1.073 521 R HN 0.232 nan 8.270 nan 0.000 0.527 522 K N 1.084 121.476 120.400 -0.014 0.000 2.098 522 K HA 0.149 4.469 4.320 0.000 0.000 0.261 522 K C 0.006 176.603 176.600 -0.005 0.000 0.987 522 K CA -0.437 55.841 56.287 -0.015 0.000 0.916 522 K CB 1.905 34.398 32.500 -0.012 0.000 1.039 522 K HN 0.444 nan 8.250 nan 0.000 0.455 523 V N 2.128 122.038 119.914 -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 0.150 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 3.580 123.493 119.914 -0.003 0.000 5.842 524 V HA -0.167 3.953 4.120 0.000 0.000 0.251 524 V C -0.524 175.569 176.094 -0.001 0.000 0.667 524 V CA 1.120 63.418 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 3.092 121.791 118.700 -0.003 0.000 2.540 525 N HA 0.509 5.249 4.740 0.000 0.000 0.275 525 N C -1.978 173.531 175.510 -0.003 0.000 1.053 525 N CA -2.654 50.394 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 0.228 526 P C 0.057 177.355 177.300 -0.003 0.000 1.151 526 P CA 0.849 63.947 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 -1.531 118.867 120.400 -0.003 0.000 2.097 527 D HA -0.109 4.531 4.640 0.000 0.000 0.195 527 D C 1.239 177.536 176.300 -0.004 0.000 0.989 527 D CA 1.503 55.501 54.000 -0.003 0.000 0.827 527 D CB -0.793 40.006 40.800 -0.002 0.000 0.966 527 D HN 0.097 nan 8.370 nan 0.000 0.456 528 T N -0.870 113.681 114.554 -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 68.176 68.868 -0.009 0.000 1.087 528 T HN 0.313 nan 8.240 nan 0.000 0.575 529 G N 1.770 110.566 108.800 -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 55.074 54.840 -0.008 0.000 1.056 530 L CB 1.111 43.166 42.059 -0.007 0.000 1.513 530 L HN 0.440 nan 8.230 nan 0.000 0.601 531 E N 0.888 121.081 120.200 -0.012 0.000 2.367 531 E HA 0.262 4.612 4.350 0.000 0.000 0.292 531 E C -1.130 175.458 176.600 -0.020 0.000 0.900 531 E CA -0.276 56.115 56.400 -0.016 0.000 0.807 531 E CB 2.361 32.051 29.700 -0.018 0.000 1.337 531 E HN -0.050 nan 8.360 nan 0.000 0.394 532 E N 1.262 121.449 120.200 -0.021 0.000 2.227 532 E HA 0.275 4.625 4.350 0.000 0.000 0.268 532 E C -0.948 175.629 176.600 -0.038 0.000 0.990 532 E CA -0.560 55.823 56.400 -0.028 0.000 0.856 532 E CB 1.485 31.172 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 4.805 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 41.538 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 0.711 62.972 62.300 -0.064 0.000 1.210 534 V CB -0.464 31.349 31.823 -0.018 0.000 0.864 534 V HN 0.271 nan 8.190 nan 0.000 0.477 535 L N 6.617 127.755 121.223 -0.142 0.000 2.415 535 L HA 0.572 4.912 4.340 0.000 0.000 0.268 535 L C -0.611 176.191 176.870 -0.113 0.000 0.984 535 L CA -1.126 53.561 54.840 -0.255 0.000 0.853 535 L CB 0.731 42.661 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 0.016 0.000 1.039 536 Y CA -1.232 56.880 58.100 0.019 0.000 1.109 536 Y CB 0.749 39.217 38.460 0.013 0.000 1.201 536 Y HN 0.496 nan 8.280 nan 0.000 0.458 537 D N 1.587 122.083 120.400 0.160 0.000 2.341 537 D HA 0.341 4.981 4.640 0.000 0.000 0.235 537 D C -0.796 175.482 176.300 -0.035 0.000 1.265 537 D CA 0.463 54.483 54.000 0.034 0.000 0.888 537 D CB 1.114 41.901 40.800 -0.021 0.000 1.192 537 D HN 0.512 nan 8.370 nan 0.000 0.462 538 V N -0.077 119.683 119.914 -0.255 0.000 3.106 538 V HA 0.371 4.491 4.120 0.000 0.000 0.280 538 V C -0.739 174.882 176.094 -0.787 0.000 1.525 538 V CA -0.877 61.166 62.300 -0.428 0.000 0.999 538 V CB 2.294 33.919 31.823 -0.331 0.000 1.186 538 V HN 0.746 nan 8.190 nan 0.000 0.448 539 R N 3.952 124.121 120.500 -0.552 0.000 2.885 539 R HA 0.849 5.189 4.340 0.000 0.000 0.260 539 R C -1.217 174.924 176.300 -0.264 0.000 1.107 539 R CA -0.942 54.852 56.100 -0.510 0.000 0.978 539 R CB 2.480 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 -0.087 120.383 120.570 -0.167 0.000 2.439 540 I HA 0.520 4.690 4.170 0.000 0.000 0.283 540 I C -0.999 175.002 176.117 -0.194 0.000 1.023 540 I CA -1.002 60.160 61.300 -0.230 0.000 1.100 540 I CB 1.771 39.482 38.000 -0.481 0.000 1.238 540 I HN 0.309 nan 8.210 nan 0.000 0.445 541 V N 4.195 124.011 119.914 -0.163 0.000 3.093 541 V HA 0.643 4.763 4.120 0.000 0.000 0.320 541 V C 0.527 176.550 176.094 -0.117 0.000 1.093 541 V CA -0.511 61.735 62.300 -0.090 0.000 1.016 541 V CB 1.841 33.636 31.823 -0.046 0.000 1.096 541 V HN 0.933 nan 8.190 nan 0.000 0.452 542 S N 0.351 116.044 115.700 -0.013 0.000 2.568 542 S HA 0.783 5.253 4.470 0.000 0.000 0.302 542 S C -0.261 174.410 174.600 0.117 0.000 1.082 542 S CA 0.032 58.247 58.200 0.026 0.000 1.009 542 S CB 1.929 65.175 63.200 0.076 0.000 1.069 542 S HN 1.157 nan 8.310 nan 0.000 0.500 543 T N -0.360 114.276 114.554 0.137 0.000 2.889 543 T HA 0.506 4.856 4.350 0.000 0.000 0.278 543 T C -0.657 174.189 174.700 0.243 0.000 0.995 543 T CA -0.783 61.445 62.100 0.213 0.000 0.966 543 T CB 0.346 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 -0.050 53.967 54.000 0.028 0.000 0.890 544 D CB 0.631 41.439 40.800 0.013 0.000 1.201 544 D HN 0.410 nan 8.370 nan 0.000 0.433 545 R N 1.852 122.225 120.500 -0.212 0.000 2.566 545 R HA -0.025 4.315 4.340 0.000 0.000 0.273 545 R C 0.713 177.011 176.300 -0.004 0.000 0.981 545 R CA 0.027 56.053 56.100 -0.123 0.000 1.091 545 R CB 0.242 30.389 30.300 -0.255 0.000 0.924 545 R HN 0.491 nan 8.270 nan 0.000 0.411 546 D N 1.123 121.557 120.400 0.057 0.000 2.440 546 D HA 0.016 4.656 4.640 0.000 0.000 0.269 546 D C -0.548 175.771 176.300 0.031 0.000 1.249 546 D CA -0.627 53.405 54.000 0.053 0.000 1.055 546 D CB 0.251 41.097 40.800 0.077 0.000 1.104 546 D HN 0.405 nan 8.370 nan 0.000 0.561 547 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 -0.151 58.063 58.200 0.025 0.000 1.058 547 S CB 0.738 63.951 63.200 0.021 0.000 0.899 547 S HN 0.872 nan 8.310 nan 0.000 0.493 548 K N 1.042 121.461 120.400 0.032 0.000 3.500 548 K HA -0.225 4.095 4.320 0.000 0.000 0.313 548 K C 0.826 177.462 176.600 0.059 0.000 1.338 548 K CA 1.208 57.520 56.287 0.042 0.000 0.963 548 K CB -2.283 30.241 32.500 0.039 0.000 1.267 548 K HN 2.033 nan 8.250 nan 0.000 0.448 549 G N -0.089 108.750 108.800 0.065 0.000 2.176 549 G HA2 -0.203 3.757 3.960 0.000 0.000 0.253 549 G HA3 -0.203 3.757 3.960 0.000 0.000 0.253 549 G C 0.048 175.061 174.900 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 1.239 121.910 120.570 0.168 0.000 2.412 550 I HA 0.636 4.806 4.170 0.000 0.000 0.296 550 I C 1.039 177.308 176.117 0.254 0.000 0.987 550 I CA 0.090 61.516 61.300 0.210 0.000 1.180 550 I CB 1.221 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 5.616 114.617 108.800 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 -0.711 174.288 174.900 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 0.202 120.664 120.400 0.103 0.000 2.345 552 K HA 0.399 4.719 4.320 0.000 0.000 0.255 552 K C -0.990 175.566 176.600 -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 61.758 62.300 -0.085 0.000 0.935 553 V CB -0.384 31.456 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 60.336 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 -0.068 0.000 2.436 555 I HA 0.556 4.726 4.170 0.000 0.000 0.289 555 I C 0.899 177.081 176.117 0.107 0.000 1.010 555 I CA -0.443 60.860 61.300 0.005 0.000 1.098 555 I CB 1.333 39.364 38.000 0.051 0.000 1.266 555 I HN 0.960 nan 8.210 nan 0.000 0.434 556 G N 7.254 116.026 108.800 -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 -0.561 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 0.234 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 0.549 63.044 63.100 -1.007 0.000 0.765 557 P CB 0.278 31.553 31.700 -0.709 0.000 0.823 558 F N 0.745 120.565 119.950 -0.216 0.000 2.664 558 F HA 0.647 5.174 4.527 0.000 0.000 0.329 558 F C 0.391 176.129 175.800 -0.105 0.000 1.090 558 F CA -1.118 56.818 58.000 -0.107 0.000 0.978 558 F CB 1.293 40.302 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 0.773 178.457 177.584 0.167 0.000 1.185 559 A CA 0.458 52.566 52.037 0.117 0.000 1.011 559 A CB -0.175 18.868 19.000 0.072 0.000 1.096 559 A HN 0.894 nan 8.150 nan 0.000 0.543 560 S N 0.333 116.147 115.700 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 61.526 58.200 0.169 0.000 4.124 560 S CB -1.700 61.569 63.200 0.115 0.000 0.941 560 S HN 1.864 nan 8.310 nan 0.000 0.454 561 G N 2.212 111.085 108.800 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 -0.370 120.119 120.400 0.148 0.000 2.371 562 D HA 0.104 4.744 4.640 0.000 0.000 0.234 562 D C 0.436 176.756 176.300 0.034 0.000 1.049 562 D CA 0.043 54.140 54.000 0.162 0.000 0.907 562 D CB -0.064 40.928 40.800 0.320 0.000 0.891 562 D HN 0.211 nan 8.370 nan 0.000 0.531 563 V N 0.918 120.772 119.914 -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 1.377 32.685 31.823 -0.859 0.000 0.992 563 V HN 0.241 nan 8.190 nan 0.000 0.426 564 T N 1.448 115.949 114.554 -0.089 0.000 2.794 564 T HA 0.601 4.951 4.350 0.000 0.000 0.296 564 T C -0.378 174.338 174.700 0.028 0.000 0.949 564 T CA -0.529 61.566 62.100 -0.007 0.000 1.101 564 T CB 0.735 69.603 68.868 0.001 0.000 0.905 564 T HN 0.729 nan 8.240 nan 0.000 0.516 565 E N 3.391 123.635 120.200 0.074 0.000 2.187 565 E HA 0.437 4.787 4.350 0.000 0.000 0.268 565 E C -0.215 176.427 176.600 0.071 0.000 0.896 565 E CA -0.988 55.475 56.400 0.106 0.000 0.766 565 E CB 1.302 31.093 29.700 0.150 0.000 1.142 565 E HN 0.772 nan 8.360 nan 0.000 0.408 566 N N 1.948 120.688 118.700 0.066 0.000 2.405 566 N HA 0.134 4.874 4.740 0.000 0.000 0.285 566 N C -0.770 174.770 175.510 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 40.011 38.487 0.042 0.000 1.490 566 N HN 0.466 nan 8.380 nan 0.000 0.486 567 E N 1.058 121.282 120.200 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 3.702 122.430 118.700 0.047 0.000 2.432 568 N HA -0.193 4.547 4.740 0.000 0.000 0.210 568 N C -0.070 175.483 175.510 0.071 0.000 1.660 568 N CA 0.322 53.404 53.050 0.053 0.000 3.341 568 N CB -1.421 37.096 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 -0.229 175.973 176.117 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 6.174 126.034 119.800 0.101 0.000 2.451 570 Q HA 0.505 4.845 4.340 0.000 0.000 0.281 570 Q C -2.479 173.451 176.000 -0.116 0.000 1.099 570 Q CA -1.655 54.169 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 -0.284 0.000 0.782 572 Y N 2.517 122.698 120.300 -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 0.501 58.583 58.100 -0.031 0.000 1.331 572 Y CB 0.821 39.282 38.460 0.003 0.000 1.253 572 Y HN 0.279 nan 8.280 nan 0.000 0.529 573 T N 4.368 118.541 114.554 -0.634 0.000 2.949 573 T HA 0.569 4.919 4.350 0.000 0.000 0.300 573 T C 0.052 174.390 174.700 -0.603 0.000 0.988 573 T CA 0.104 61.970 62.100 -0.390 0.000 0.993 573 T CB 0.371 69.107 68.868 -0.221 0.000 0.984 573 T HN 0.960 nan 8.240 nan 0.000 0.442 574 G N 2.924 111.562 108.800 -0.270 0.000 3.732 574 G HA2 0.116 4.076 3.960 0.000 0.000 0.165 574 G HA3 0.116 4.076 3.960 0.000 0.000 0.165 574 G C 0.566 175.424 174.900 -0.070 0.000 1.337 574 G CA 0.206 45.232 45.100 -0.124 0.000 0.830 574 G HN 0.769 nan 8.290 nan 0.000 0.771 575 N N 1.437 120.019 118.700 -0.197 0.000 2.678 575 N HA -0.189 4.551 4.740 0.000 0.000 0.250 575 N C -0.128 175.163 175.510 -0.364 0.000 1.136 575 N CA 1.023 53.797 53.050 -0.459 0.000 0.757 575 N CB -0.369 37.955 38.487 -0.273 0.000 1.135 575 N HN 0.618 nan 8.380 nan 0.000 0.565 576 D N 0.119 120.436 120.400 -0.138 0.000 2.706 576 D HA 0.157 4.797 4.640 0.000 0.000 0.236 576 D C 0.326 176.689 176.300 0.106 0.000 1.231 576 D CA -0.128 53.875 54.000 0.006 0.000 0.828 576 D CB -0.647 40.224 40.800 0.118 0.000 1.015 576 D HN 0.460 nan 8.370 nan 0.000 0.484 577 F N -2.121 117.822 119.950 -0.011 0.000 2.923 577 F HA 0.505 5.032 4.527 0.000 0.000 0.323 577 F C -1.033 174.721 175.800 -0.077 0.000 1.189 577 F CA -1.490 56.482 58.000 -0.046 0.000 0.930 577 F CB 0.739 39.684 39.000 -0.092 0.000 1.414 577 F HN -0.362 nan 8.300 nan 0.000 0.496 578 N N 2.023 120.878 118.700 0.258 0.000 2.437 578 N HA 0.266 5.006 4.740 0.000 0.000 0.259 578 N C -1.044 174.584 175.510 0.197 0.000 0.983 578 N CA -0.631 52.486 53.050 0.111 0.000 0.937 578 N CB 1.838 40.378 38.487 0.089 0.000 1.122 578 N HN 0.497 nan 8.380 nan 0.000 0.499 579 K N 1.079 121.505 120.400 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 0.164 0.000 1.021 579 K CA -0.622 55.744 56.287 0.133 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 -0.235 176.675 176.870 0.068 0.000 1.011 580 L CA -1.388 53.520 54.840 0.113 0.000 0.818 580 L CB 0.158 42.264 42.059 0.078 0.000 1.326 580 L HN 0.653 nan 8.230 nan 0.000 0.435 581 A N 1.606 124.445 122.820 0.031 0.000 2.566 581 A HA 0.375 4.695 4.320 0.000 0.000 0.245 581 A C 0.073 177.660 177.584 0.004 0.000 1.056 581 A CA 0.405 52.450 52.037 0.014 0.000 0.757 581 A CB -1.078 17.924 19.000 0.004 0.000 0.979 581 A HN 0.816 nan 8.150 nan 0.000 0.508 582 N N -0.162 118.539 118.700 0.001 0.000 2.469 582 N HA 0.682 5.422 4.740 0.000 0.000 0.286 582 N C 0.219 175.722 175.510 -0.012 0.000 1.275 582 N CA -0.322 52.719 53.050 -0.014 0.000 0.790 582 N CB 2.186 40.660 38.487 -0.021 0.000 1.446 582 N HN 0.365 nan 8.380 nan 0.000 0.501 583 S N -1.303 114.387 115.700 -0.018 0.000 2.744 583 S HA 0.270 4.740 4.470 0.000 0.000 0.265 583 S C -0.832 173.757 174.600 -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 0.225 176.493 176.300 -0.053 0.000 1.001 584 D CA -0.368 53.603 54.000 -0.048 0.000 0.961 584 D CB 1.276 42.025 40.800 -0.085 0.000 1.183 584 D HN 0.197 nan 8.370 nan 0.000 0.502 585 G N 1.000 109.771 108.800 -0.047 0.000 2.985 585 G HA2 0.233 4.193 3.960 0.000 0.000 0.282 585 G HA3 0.233 4.193 3.960 0.000 0.000 0.282 585 G C 0.046 174.908 174.900 -0.064 0.000 0.791 585 G CA -0.271 44.808 45.100 -0.036 0.000 1.934 585 G HN 0.147 nan 8.290 nan 0.000 0.563 586 R N 1.850 122.298 120.500 -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 1.778 31.889 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 -0.663 175.780 176.300 0.238 0.000 1.583 587 D CA -0.445 53.647 54.000 0.153 0.000 0.790 587 D CB 0.459 41.354 40.800 0.158 0.000 1.187 587 D HN 0.270 nan 8.370 nan 0.000 0.447 588 K N 1.390 121.863 120.400 0.123 0.000 2.414 588 K HA 0.296 4.616 4.320 0.000 0.000 0.251 588 K C -0.856 175.920 176.600 0.294 0.000 1.037 588 K CA -0.554 55.864 56.287 0.218 0.000 0.980 588 K CB 0.855 33.510 32.500 0.258 0.000 1.280 588 K HN 0.073 nan 8.250 nan 0.000 0.451 589 Y N 1.062 121.480 120.300 0.196 0.000 2.335 589 Y HA 0.305 4.855 4.550 0.000 0.000 0.323 589 Y C 0.063 176.029 175.900 0.111 0.000 1.224 589 Y CA -0.772 57.468 58.100 0.233 0.000 1.241 589 Y CB 0.867 39.339 38.460 0.019 0.000 1.235 589 Y HN 0.338 nan 8.280 nan 0.000 0.492 590 Y N -0.515 119.918 120.300 0.222 0.000 2.602 590 Y HA 0.600 5.150 4.550 0.000 0.000 0.342 590 Y C -0.725 175.187 175.900 0.020 0.000 1.029 590 Y CA -1.570 56.604 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 4.335 124.353 119.914 0.173 0.000 2.370 591 V HA 0.495 4.615 4.120 0.000 0.000 0.283 591 V C -0.004 176.134 176.094 0.073 0.000 1.023 591 V CA -0.652 61.677 62.300 0.048 0.000 0.857 591 V CB 0.476 32.343 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 0.950 5.120 4.170 0.000 0.000 0.300 592 I C 1.134 177.323 176.117 0.120 0.000 1.131 592 I CA -0.688 60.659 61.300 0.077 0.000 1.001 592 I CB 1.309 39.340 38.000 0.052 0.000 1.305 592 I HN 0.729 nan 8.210 nan 0.000 0.494 593 G N 2.028 110.961 108.800 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 1.294 nan 8.290 nan 0.000 0.524 594 E N -2.578 117.734 120.200 0.187 0.000 2.393 594 E HA 0.404 4.754 4.350 0.000 0.000 0.282 594 E C -1.651 174.998 176.600 0.082 0.000 1.096 594 E CA -1.060 55.407 56.400 0.111 0.000 0.866 594 E CB 0.530 30.288 29.700 0.096 0.000 1.232 594 E HN 0.542 nan 8.360 nan 0.000 0.431 595 I N 1.531 122.110 120.570 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 -0.381 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 0.554 nan 8.210 nan 0.000 0.476 596 N N 4.273 122.952 118.700 -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 0.290 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 -0.658 175.282 175.900 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 0.753 178.107 177.300 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 0.111 122.976 122.820 0.075 0.000 2.337 599 A HA 0.059 4.379 4.320 0.000 0.000 0.227 599 A C 0.104 177.714 177.584 0.043 0.000 1.259 599 A CA 0.013 52.079 52.037 0.048 0.000 0.870 599 A CB -1.371 17.650 19.000 0.035 0.000 0.927 599 A HN 0.243 nan 8.150 nan 0.000 0.497 600 D N 0.312 120.749 120.400 0.061 0.000 4.847 600 D HA -0.125 4.515 4.640 0.000 0.000 0.182 600 D C -0.230 176.082 176.300 0.021 0.000 1.235 600 D CA 1.279 55.312 54.000 0.055 0.000 0.808 600 D CB -1.659 39.208 40.800 0.111 0.000 1.100 600 D HN 0.561 nan 8.370 nan 0.000 0.586 601 V N -0.244 119.671 119.914 0.002 0.000 2.735 601 V HA 0.712 4.832 4.120 0.000 0.000 0.310 601 V C 0.481 176.571 176.094 -0.008 0.000 1.061 601 V CA -1.194 61.099 62.300 -0.011 0.000 0.913 601 V CB 2.306 34.129 31.823 -0.001 0.000 1.005 601 V HN 0.320 nan 8.190 nan 0.000 0.428 602 I N 4.074 124.635 120.570 -0.014 0.000 2.468 602 I HA 0.472 4.642 4.170 0.000 0.000 0.284 602 I C -1.446 174.680 176.117 0.015 0.000 1.038 602 I CA -0.412 60.903 61.300 0.025 0.000 1.083 602 I CB 1.712 39.731 38.000 0.031 0.000 1.223 602 I HN 0.798 nan 8.210 nan 0.000 0.443 603 Y N 7.577 127.853 120.300 -0.040 0.000 2.429 603 Y HA 0.684 5.234 4.550 0.000 0.000 0.342 603 Y C -1.203 174.726 175.900 0.047 0.000 1.004 603 Y CA -0.595 57.441 58.100 -0.106 0.000 1.075 603 Y CB 1.697 40.104 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 5.240 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 0.434 175.852 175.510 -0.154 0.000 1.188 605 N CA -0.409 52.549 53.050 -0.153 0.000 0.835 605 N CB 1.201 39.662 38.487 -0.044 0.000 1.420 605 N HN 0.546 nan 8.380 nan 0.000 0.542 606 I N 1.940 122.230 120.570 -0.467 0.000 2.381 606 I HA -0.259 3.911 4.170 0.000 0.000 0.255 606 I C 2.336 178.275 176.117 -0.297 0.000 1.140 606 I CA 1.254 62.221 61.300 -0.556 0.000 1.404 606 I CB -1.563 35.764 38.000 -1.122 0.000 1.075 606 I HN 0.599 nan 8.210 nan 0.000 0.433 607 A N 0.944 123.641 122.820 -0.205 0.000 1.986 607 A HA -0.240 4.080 4.320 0.000 0.000 0.220 607 A C 2.154 179.783 177.584 0.075 0.000 1.171 607 A CA 1.531 53.647 52.037 0.131 0.000 0.640 607 A CB -0.694 18.439 19.000 0.221 0.000 0.811 607 A HN 0.430 nan 8.150 nan 0.000 0.451 608 K N -0.415 120.011 120.400 0.043 0.000 2.589 608 K HA -0.061 4.259 4.320 0.000 0.000 0.195 608 K C 0.807 177.435 176.600 0.046 0.000 1.040 608 K CA 1.232 57.555 56.287 0.060 0.000 0.950 608 K CB -0.488 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 -3.873 116.710 120.570 0.021 0.000 4.026 609 I HA 0.198 4.368 4.170 0.000 0.000 0.324 609 I C -1.082 175.020 176.117 -0.025 0.000 1.474 609 I CA -0.760 60.528 61.300 -0.020 0.000 1.107 609 I CB 0.364 38.299 38.000 -0.109 0.000 1.345 609 I HN -0.099 nan 8.210 nan 0.000 0.531 610 N N 2.749 121.473 118.700 0.041 0.000 2.708 610 N HA -0.131 4.609 4.740 0.000 0.000 0.255 610 N C -0.933 174.624 175.510 0.078 0.000 1.046 610 N CA 0.779 53.864 53.050 0.058 0.000 0.715 610 N CB -1.273 37.227 38.487 0.022 0.000 0.895 610 N HN 0.583 nan 8.380 nan 0.000 0.545 611 L N 0.743 122.076 121.223 0.184 0.000 2.471 611 L HA 0.243 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 43.822 42.059 0.322 0.000 1.203 611 L HN 0.119 nan 8.230 nan 0.000 0.429 612 T N -1.632 113.095 114.554 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 70.446 68.868 0.048 0.000 0.979 612 T HN 0.470 nan 8.240 nan 0.000 0.544 613 S N 1.305 116.932 115.700 -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 1.822 60.113 58.200 0.151 0.000 1.053 613 S CB -0.570 62.535 63.200 -0.157 0.000 0.886 613 S HN 0.862 nan 8.310 nan 0.000 0.456 614 E N 1.093 121.375 120.200 0.137 0.000 2.197 614 E HA -0.185 4.165 4.350 0.000 0.000 0.205 614 E C 1.918 178.554 176.600 0.060 0.000 1.029 614 E CA 1.165 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 -0.364 120.068 120.400 0.053 0.000 2.365 615 K HA 0.005 4.325 4.320 0.000 0.000 0.199 615 K C -0.125 176.250 176.600 -0.375 0.000 1.045 615 K CA 0.419 56.573 56.287 -0.222 0.000 0.962 615 K CB 0.077 32.411 32.500 -0.276 0.000 0.759 615 K HN 0.155 nan 8.250 nan 0.000 0.469 616 F N 1.275 121.341 119.950 0.193 0.000 2.444 616 F HA 0.228 4.755 4.527 0.000 0.000 0.342 616 F C 0.527 176.285 175.800 -0.069 0.000 1.121 616 F CA -0.969 57.089 58.000 0.097 0.000 0.997 616 F CB 1.214 40.247 39.000 0.055 0.000 1.130 616 F HN -0.188 nan 8.300 nan 0.000 0.454 617 E N 3.701 123.942 120.200 0.069 0.000 2.261 617 E HA 0.329 4.680 4.350 0.000 0.000 0.308 617 E C -0.461 176.102 176.600 -0.061 0.000 1.400 617 E CA -0.159 56.237 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 -2.505 117.284 119.914 -0.209 0.000 3.230 618 V HA 0.311 4.431 4.120 0.000 0.000 0.302 618 V C -0.175 175.729 176.094 -0.318 0.000 1.421 618 V CA -0.923 61.215 62.300 -0.269 0.000 1.065 618 V CB 2.414 34.030 31.823 -0.346 0.000 1.097 618 V HN 0.146 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 0.119 176.218 176.000 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 1.002 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 -0.527 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 0.051 120.682 120.570 0.101 0.000 3.467 621 I HA 0.846 5.016 4.170 0.000 0.000 0.314 621 I C -1.597 174.585 176.117 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 1.562 121.816 120.200 0.089 0.000 2.246 622 E HA 0.559 4.909 4.350 0.000 0.000 0.266 622 E C -1.703 174.777 176.600 -0.199 0.000 0.880 622 E CA -0.603 55.751 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 0.391 nan 8.360 nan 0.000 0.416 623 L N 3.694 124.800 121.223 -0.194 0.000 2.296 623 L HA 0.455 4.795 4.340 0.000 0.000 0.286 623 L C -1.526 175.259 176.870 -0.140 0.000 1.023 623 L CA -0.320 54.497 54.840 -0.038 0.000 0.812 623 L CB 0.183 42.331 42.059 0.149 0.000 1.223 623 L HN 0.513 nan 8.230 nan 0.000 0.421 624 Y N 1.792 122.196 120.300 0.174 0.000 2.596 624 Y HA 0.829 5.379 4.550 0.000 0.000 0.326 624 Y C 0.281 176.204 175.900 0.039 0.000 1.167 624 Y CA -0.532 57.621 58.100 0.088 0.000 1.246 624 Y CB 2.018 40.499 38.460 0.034 0.000 1.347 624 Y HN 0.603 nan 8.280 nan 0.000 0.515 625 S N -0.950 114.802 115.700 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 0.490 63.541 63.200 -0.249 0.000 1.043 625 S HN 0.502 nan 8.310 nan 0.000 0.457 626 D N 3.257 123.632 120.400 -0.042 0.000 2.312 626 D HA 0.521 5.161 4.640 0.000 0.000 0.252 626 D C -2.292 173.980 176.300 -0.046 0.000 1.150 626 D CA -0.657 53.326 54.000 -0.029 0.000 0.870 626 D CB 0.641 41.444 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 0.585 177.897 177.300 0.019 0.000 1.233 627 P CA -0.216 62.872 63.100 -0.019 0.000 0.789 627 P CB 0.675 32.375 31.700 -0.001 0.000 0.951 628 T N -1.370 113.209 114.554 0.043 0.000 2.894 628 T HA 0.021 4.371 4.350 0.000 0.000 0.258 628 T C 0.403 175.132 174.700 0.048 0.000 1.043 628 T CA 1.265 63.396 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 0.808 121.242 120.400 0.057 0.000 2.569 629 D HA 0.340 4.980 4.640 0.000 0.000 0.266 629 D C -0.245 176.075 176.300 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 -0.596 119.815 120.400 0.019 0.000 2.462 630 D HA 0.181 4.821 4.640 0.000 0.000 0.221 630 D C -0.713 175.566 176.300 -0.035 0.000 1.173 630 D CA 0.147 54.156 54.000 0.014 0.000 0.831 630 D CB 0.765 41.566 40.800 0.001 0.000 1.001 630 D HN -0.066 nan 8.370 nan 0.000 0.499 631 V N 2.362 122.230 119.914 -0.077 0.000 2.409 631 V HA 0.417 4.537 4.120 0.000 0.000 0.290 631 V C 0.011 175.832 176.094 -0.455 0.000 1.017 631 V CA -1.038 61.118 62.300 -0.239 0.000 0.841 631 V CB 1.799 33.483 31.823 -0.232 0.000 1.003 631 V HN 0.033 nan 8.190 nan 0.000 0.426 632 I N 1.683 122.004 120.570 -0.416 0.000 2.693 632 I HA 0.846 5.016 4.170 0.000 0.000 0.303 632 I C -1.329 174.484 176.117 -0.507 0.000 1.025 632 I CA -0.413 60.661 61.300 -0.377 0.000 1.086 632 I CB 2.107 40.080 38.000 -0.045 0.000 1.268 632 I HN 0.369 nan 8.210 nan 0.000 0.440 633 F N 1.872 121.859 119.950 0.061 0.000 2.561 633 F HA 0.724 5.251 4.527 0.000 0.000 0.321 633 F C 0.420 176.230 175.800 0.017 0.000 1.065 633 F CA -0.570 57.452 58.000 0.036 0.000 0.934 633 F CB 2.402 41.420 39.000 0.030 0.000 1.215 633 F HN 0.653 nan 8.300 nan 0.000 0.471 634 T N -0.921 113.756 114.554 0.206 0.000 2.942 634 T HA 0.842 5.192 4.350 0.000 0.000 0.289 634 T C -0.472 174.274 174.700 0.077 0.000 1.044 634 T CA -0.809 61.343 62.100 0.087 0.000 1.023 634 T CB 2.816 71.689 68.868 0.009 0.000 1.123 634 T HN 0.774 nan 8.240 nan 0.000 0.512 635 R N -1.037 119.471 120.500 0.013 0.000 3.380 635 R HA 0.286 4.626 4.340 0.000 0.000 0.260 635 R C -1.289 174.959 176.300 -0.087 0.000 1.074 635 R CA -0.807 55.281 56.100 -0.019 0.000 0.924 635 R CB 0.617 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 0.905 121.194 120.400 -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 -0.753 0.000 1.344 636 D CA 2.010 55.767 54.000 -0.406 0.000 0.989 636 D CB 0.262 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 2.408 110.890 108.800 -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 0.503 175.348 174.900 -0.091 0.000 0.975 637 G CA 0.439 45.327 45.100 -0.353 0.000 0.644 637 G HN 0.507 nan 8.290 nan 0.000 0.537 638 S N -0.400 115.220 115.700 -0.133 0.000 2.562 638 S HA 0.730 5.200 4.470 0.000 0.000 0.275 638 S C -0.295 174.181 174.600 -0.207 0.000 1.281 638 S CA -0.272 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 3.153 124.179 121.223 -0.329 0.000 2.464 639 L HA 0.610 4.950 4.340 0.000 0.000 0.266 639 L C -1.370 175.372 176.870 -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 43.036 42.059 -0.723 0.000 1.296 639 L HN 0.651 nan 8.230 nan 0.000 0.405 640 I N 4.795 125.279 120.570 -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 -0.062 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 0.067 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 0.007 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 5.479 125.141 119.950 -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 -0.064 57.484 58.000 -0.752 0.000 1.108 642 F CB 0.967 38.903 39.000 -1.774 0.000 1.293 642 F HN 0.493 nan 8.300 nan 0.000 0.478 643 E N 5.118 125.008 120.200 -0.515 0.000 3.167 643 E HA 0.040 4.390 4.350 0.000 0.000 0.212 643 E C 0.132 176.389 176.600 -0.571 0.000 1.143 643 E CA -0.021 56.110 56.400 -0.449 0.000 1.002 643 E CB 0.867 30.401 29.700 -0.277 0.000 1.315 643 E HN 0.837 nan 8.360 nan 0.000 0.422 644 N N 1.281 119.462 118.700 -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 53.638 53.050 -0.766 0.000 0.887 644 N CB 0.405 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 -0.174 120.052 120.400 -0.290 0.000 2.371 645 D HA -0.113 4.527 4.640 0.000 0.000 0.234 645 D C 1.244 177.432 176.300 -0.187 0.000 1.049 645 D CA 0.385 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 0.422 nan 8.370 nan 0.000 0.531 646 L N -1.664 119.414 121.223 -0.242 0.000 3.227 646 L HA 0.319 4.659 4.340 0.000 0.000 0.287 646 L C 0.028 176.725 176.870 -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 42.712 42.059 -0.198 0.000 1.541 646 L HN -0.169 nan 8.230 nan 0.000 0.590 647 R N 0.639 120.916 120.500 -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 -1.850 53.939 56.100 -0.519 0.000 1.673 647 R CB 0.270 30.207 30.300 -0.605 0.000 1.258 647 R HN 0.003 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 63.525 63.100 -0.245 0.000 0.779 648 P CB 0.274 31.865 31.700 -0.182 0.000 0.844 649 Q N -1.353 118.264 119.800 -0.306 0.000 2.437 649 Q HA -0.112 4.229 4.340 0.000 0.000 0.210 649 Q C 0.871 176.847 176.000 -0.041 0.000 0.972 649 Q CA 1.134 56.801 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 0.140 120.403 120.300 -0.062 0.000 2.555 650 Y HA 0.388 4.938 4.550 0.000 0.000 0.259 650 Y C 0.277 176.203 175.900 0.042 0.000 1.179 650 Y CA -0.777 57.316 58.100 -0.011 0.000 1.230 650 Y CB 0.950 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 1.179 122.499 121.223 0.162 0.000 2.431 651 L HA 0.505 4.845 4.340 0.000 0.000 0.266 651 L C -0.793 176.131 176.870 0.090 0.000 0.978 651 L CA -0.468 54.467 54.840 0.159 0.000 0.822 651 L CB 2.479 44.667 42.059 0.215 0.000 1.310 651 L HN 0.010 nan 8.230 nan 0.000 0.409 652 T N 2.640 117.243 114.554 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 1.477 70.365 68.868 0.034 0.000 1.045 652 T HN 0.385 nan 8.240 nan 0.000 0.454 653 I N 3.166 123.757 120.570 0.035 0.000 2.389 653 I HA 0.381 4.551 4.170 0.000 0.000 0.288 653 I C -0.858 175.273 176.117 0.024 0.000 0.999 653 I CA -0.913 60.405 61.300 0.031 0.000 1.129 653 I CB 1.678 39.691 38.000 0.021 0.000 1.288 653 I HN 0.653 nan 8.210 nan 0.000 0.444 654 D N 7.510 127.927 120.400 0.028 0.000 2.303 654 D HA 0.508 5.148 4.640 0.000 0.000 0.236 654 D C -0.403 175.929 176.300 0.054 0.000 1.068 654 D CA -0.376 53.640 54.000 0.027 0.000 0.830 654 D CB 2.315 43.121 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 0.511 177.497 176.870 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 43.020 42.059 0.181 0.000 1.212 655 L HN 0.323 nan 8.230 nan 0.000 0.451 656 E N 1.874 122.229 120.200 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 -1.830 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 0.256 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 -0.437 62.281 63.100 -0.637 0.000 0.787 657 P CB 0.653 32.154 31.700 -0.332 0.000 0.920 658 I N 1.785 122.156 120.570 -0.331 0.000 2.603 658 I HA 0.421 4.591 4.170 0.000 0.000 0.300 658 I C 1.061 177.110 176.117 -0.114 0.000 1.017 658 I CA -0.125 61.090 61.300 -0.143 0.000 1.098 658 I CB 1.602 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 2.292 117.958 115.700 -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 0.698 120.493 119.800 -0.007 0.000 3.335 660 Q HA 0.374 4.714 4.340 0.000 0.000 0.185 660 Q C -0.889 175.115 176.000 0.007 0.000 0.811 660 Q CA 0.060 55.861 55.803 -0.003 0.000 1.205 660 Q CB 1.219 29.954 28.738 -0.005 0.000 1.580 660 Q HN 0.358 nan 8.270 nan 0.000 0.587 661 L N -0.149 121.086 121.223 0.019 0.000 5.628 661 L HA 0.083 4.423 4.340 0.000 0.000 0.576 661 L C 0.337 177.241 176.870 0.056 0.000 0.620 661 L CA 0.748 55.604 54.840 0.027 0.000 2.455 661 L CB -0.165 41.894 42.059 0.000 0.000 2.059 661 L HN 0.762 nan 8.230 nan 0.000 0.569 662 E N 1.816 122.050 120.200 0.056 0.000 2.307 662 E HA -0.209 4.141 4.350 0.000 0.000 0.201 662 E C -0.651 176.055 176.600 0.177 0.000 1.379 662 E CA 0.929 57.375 56.400 0.076 0.000 1.078 662 E CB -0.474 29.277 29.700 0.085 0.000 1.080 662 E HN 0.518 nan 8.360 nan 0.000 0.716 663 H N -0.799 118.303 119.070 0.053 0.000 3.027 663 H HA -0.015 4.541 4.556 0.000 0.000 0.290 663 H C -1.357 174.068 175.328 0.161 0.000 1.190 663 H CA -0.074 56.031 56.048 0.094 0.000 1.637 663 H CB -0.053 29.746 29.762 0.062 0.000 2.214 663 H HN 0.406 nan 8.280 nan 0.000 0.451 664 H N 3.387 122.564 119.070 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 -0.181 55.973 56.048 0.177 0.000 1.120 664 H CB 0.343 30.153 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