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 3h3c_1_A DATA FIRST_RESID 416 DATA SEQUENCE PQYGIAREDV VLNRILGEGF FGEVYEGVYT NHKGEKINVA VKTCKKDCTL DATA SEQUENCE DNKEKFMSEA VIMKNLDHPH IVKLIGIIEE EPTWIIMELY PYGELGHYLE DATA SEQUENCE RNKNSLKVLT LVLYSLQICK AMAYLESINC VHRDIAVRNI LVASPECVKL DATA SEQUENCE GDFGLXXXXX XXXXXXXXXT RLPIKWMSPE SINFRRFTTA SDVWMFAVCM DATA SEQUENCE WEILSFGKQP FFWLENKDVI GVLEKGDRLP KPDLCPPVLY TLMTRCWDYD DATA SEQUENCE PSDRPRFTEL VCSLSDVYQM EKDIAME 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 416 P HA 0.000 nan 4.420 nan 0.000 0.216 416 P C 0.000 177.077 177.300 -0.371 0.000 1.155 416 P CA 0.000 62.855 63.100 -0.408 0.000 0.800 416 P CB 0.000 31.186 31.700 -0.858 0.000 0.726 417 Q N 0.649 120.241 119.800 -0.347 0.000 2.721 417 Q HA 0.347 4.665 4.340 -0.037 0.000 0.257 417 Q C -0.886 175.036 176.000 -0.129 0.000 1.070 417 Q CA -0.263 55.438 55.803 -0.170 0.000 0.910 417 Q CB 0.402 29.104 28.738 -0.061 0.000 1.163 417 Q HN 0.348 nan 8.270 nan 0.000 0.501 418 Y N 0.212 120.507 120.300 -0.007 0.000 2.480 418 Y HA 0.358 4.884 4.550 -0.039 0.000 0.338 418 Y C 1.487 177.386 175.900 -0.003 0.000 1.220 418 Y CA 1.059 59.145 58.100 -0.024 0.000 1.430 418 Y CB 0.816 39.256 38.460 -0.035 0.000 1.311 418 Y HN 0.696 nan 8.280 nan 0.000 0.575 419 G N 2.065 110.975 108.800 0.182 0.000 2.681 419 G HA2 -0.218 3.719 3.960 -0.037 0.000 0.220 419 G HA3 -0.218 3.719 3.960 -0.037 0.000 0.220 419 G C -1.332 173.628 174.900 0.100 0.000 1.353 419 G CA -0.588 44.570 45.100 0.098 0.000 0.872 419 G HN 0.636 nan 8.290 nan 0.000 0.557 420 I N 0.687 121.291 120.570 0.057 0.000 2.545 420 I HA 0.648 4.795 4.170 -0.037 0.000 0.292 420 I C 0.563 176.715 176.117 0.059 0.000 1.040 420 I CA -0.688 60.654 61.300 0.071 0.000 1.068 420 I CB 2.057 40.017 38.000 -0.067 0.000 1.251 420 I HN 1.078 nan 8.210 nan 0.000 0.424 421 A N 4.315 127.191 122.820 0.093 0.000 2.312 421 A HA 0.506 4.804 4.320 -0.037 0.000 0.326 421 A C 0.922 178.536 177.584 0.051 0.000 1.172 421 A CA -0.557 51.510 52.037 0.049 0.000 0.821 421 A CB 1.085 20.113 19.000 0.048 0.000 1.166 421 A HN 0.884 nan 8.150 nan 0.000 0.493 422 R N 0.884 121.365 120.500 -0.031 0.000 2.170 422 R HA -0.196 4.122 4.340 -0.037 0.000 0.242 422 R C 1.531 177.836 176.300 0.009 0.000 1.145 422 R CA 2.411 58.456 56.100 -0.091 0.000 0.984 422 R CB -0.212 29.930 30.300 -0.263 0.000 0.869 422 R HN 0.928 nan 8.270 nan 0.000 0.455 423 E N -0.193 120.022 120.200 0.025 0.000 2.110 423 E HA -0.177 4.150 4.350 -0.037 0.000 0.193 423 E C 0.948 177.608 176.600 0.099 0.000 0.988 423 E CA 1.470 57.899 56.400 0.049 0.000 0.804 423 E CB 0.016 29.735 29.700 0.031 0.000 0.745 423 E HN 0.393 nan 8.360 nan 0.000 0.458 424 D N -0.372 120.116 120.400 0.146 0.000 2.351 424 D HA -0.069 4.549 4.640 -0.037 0.000 0.216 424 D C -0.253 176.224 176.300 0.294 0.000 0.968 424 D CA 0.575 54.706 54.000 0.217 0.000 0.899 424 D CB 0.326 41.356 40.800 0.384 0.000 0.907 424 D HN -0.018 nan 8.370 nan 0.000 0.514 425 V N 1.132 121.217 119.914 0.286 0.000 2.483 425 V HA 0.273 4.371 4.120 -0.037 0.000 0.297 425 V C -0.064 176.208 176.094 0.297 0.000 1.027 425 V CA -0.808 61.689 62.300 0.328 0.000 0.855 425 V CB 2.579 34.651 31.823 0.414 0.000 0.995 425 V HN -0.309 nan 8.190 nan 0.000 0.424 426 V N 6.049 126.072 119.914 0.181 0.000 2.459 426 V HA 0.484 4.582 4.120 -0.037 0.000 0.295 426 V C -0.092 176.022 176.094 0.034 0.000 1.029 426 V CA -0.615 61.757 62.300 0.120 0.000 0.874 426 V CB 1.870 33.738 31.823 0.076 0.000 0.985 426 V HN 0.652 nan 8.190 nan 0.000 0.438 427 L N 4.601 125.808 121.223 -0.026 0.000 2.305 427 L HA 0.482 4.800 4.340 -0.037 0.000 0.281 427 L C 0.716 177.554 176.870 -0.053 0.000 1.085 427 L CA -0.268 54.499 54.840 -0.122 0.000 0.813 427 L CB 0.711 42.581 42.059 -0.316 0.000 1.157 427 L HN 0.625 nan 8.230 nan 0.000 0.436 428 N N 2.231 120.917 118.700 -0.022 0.000 2.516 428 N HA 0.123 4.840 4.740 -0.037 0.000 0.197 428 N C -0.049 175.474 175.510 0.021 0.000 1.064 428 N CA 0.237 53.288 53.050 0.002 0.000 0.866 428 N CB 0.711 39.201 38.487 0.005 0.000 1.255 428 N HN 0.623 nan 8.380 nan 0.000 0.447 429 R N -0.719 119.809 120.500 0.048 0.000 2.716 429 R HA 0.412 4.729 4.340 -0.037 0.000 0.271 429 R C -0.966 175.417 176.300 0.138 0.000 1.028 429 R CA -0.748 55.397 56.100 0.075 0.000 0.883 429 R CB 0.862 31.185 30.300 0.039 0.000 1.250 429 R HN -0.297 nan 8.270 nan 0.000 0.465 430 I N 2.154 122.798 120.570 0.123 0.000 2.775 430 I HA -0.091 4.056 4.170 -0.037 0.000 0.290 430 I C 1.004 177.103 176.117 -0.029 0.000 1.203 430 I CA 0.168 61.486 61.300 0.028 0.000 1.433 430 I CB 0.713 38.712 38.000 -0.002 0.000 1.354 430 I HN 0.711 nan 8.210 nan 0.000 0.579 431 L N 5.797 126.960 121.223 -0.101 0.000 2.347 431 L HA 0.491 4.808 4.340 -0.037 0.000 0.196 431 L C 0.715 177.542 176.870 -0.071 0.000 1.072 431 L CA 1.166 55.966 54.840 -0.066 0.000 0.817 431 L CB 0.148 42.173 42.059 -0.056 0.000 1.029 431 L HN 0.784 nan 8.230 nan 0.000 0.478 432 G N -1.052 107.676 108.800 -0.121 0.000 2.325 432 G HA2 0.168 4.105 3.960 -0.037 0.000 0.297 432 G HA3 0.168 4.105 3.960 -0.037 0.000 0.297 432 G C -1.639 173.186 174.900 -0.125 0.000 1.448 432 G CA -0.776 44.269 45.100 -0.093 0.000 0.838 432 G HN -0.163 nan 8.290 nan 0.000 0.579 433 E N -0.114 120.027 120.200 -0.099 0.000 2.289 433 E HA 0.480 4.808 4.350 -0.037 0.000 0.278 433 E C 0.726 177.285 176.600 -0.067 0.000 1.032 433 E CA 0.210 56.547 56.400 -0.104 0.000 0.854 433 E CB 1.475 31.115 29.700 -0.100 0.000 1.046 433 E HN 0.731 nan 8.360 nan 0.000 0.409 434 G N 1.949 110.729 108.800 -0.034 0.000 2.511 434 G HA2 0.105 4.043 3.960 -0.037 0.000 0.316 434 G HA3 0.105 4.043 3.960 -0.037 0.000 0.316 434 G C 0.528 175.457 174.900 0.047 0.000 1.210 434 G CA -0.552 44.577 45.100 0.048 0.000 0.969 434 G HN 0.569 nan 8.290 nan 0.000 0.492 435 F N -0.128 119.782 119.950 -0.068 0.000 2.087 435 F HA -0.133 4.371 4.527 -0.037 0.000 0.299 435 F C 1.945 177.594 175.800 -0.251 0.000 1.100 435 F CA 1.825 59.695 58.000 -0.217 0.000 1.226 435 F CB -0.064 38.775 39.000 -0.268 0.000 0.983 435 F HN 0.297 nan 8.300 nan 0.000 0.479 436 F N -0.332 119.684 119.950 0.110 0.000 2.754 436 F HA 0.401 4.907 4.527 -0.036 0.000 0.297 436 F C 1.025 176.733 175.800 -0.155 0.000 1.122 436 F CA 0.643 58.626 58.000 -0.028 0.000 1.400 436 F CB 0.050 39.107 39.000 0.094 0.000 1.117 436 F HN 0.064 nan 8.300 nan 0.000 0.587 437 G N -0.349 108.476 108.800 0.043 0.000 2.337 437 G HA2 0.218 4.155 3.960 -0.037 0.000 0.298 437 G HA3 0.218 4.155 3.960 -0.037 0.000 0.298 437 G C -1.771 173.097 174.900 -0.052 0.000 1.335 437 G CA -1.121 43.960 45.100 -0.031 0.000 0.875 437 G HN -0.169 nan 8.290 nan 0.000 0.579 438 E N -0.926 119.200 120.200 -0.122 0.000 2.383 438 E HA 0.504 4.832 4.350 -0.037 0.000 0.264 438 E C 0.036 176.395 176.600 -0.401 0.000 1.050 438 E CA -0.041 56.168 56.400 -0.318 0.000 0.896 438 E CB 1.356 30.773 29.700 -0.472 0.000 0.982 438 E HN 0.570 nan 8.360 nan 0.000 0.424 439 V N 4.876 124.525 119.914 -0.441 0.000 2.555 439 V HA 0.379 4.477 4.120 -0.037 0.000 0.302 439 V C -0.903 174.894 176.094 -0.495 0.000 1.038 439 V CA -0.697 61.404 62.300 -0.333 0.000 0.887 439 V CB 0.868 32.628 31.823 -0.104 0.000 0.991 439 V HN 0.579 nan 8.190 nan 0.000 0.434 440 Y N 1.063 121.290 120.300 -0.121 0.000 2.468 440 Y HA 0.500 5.027 4.550 -0.040 0.000 0.342 440 Y C 0.472 176.298 175.900 -0.124 0.000 1.021 440 Y CA -0.870 57.149 58.100 -0.136 0.000 1.079 440 Y CB 1.442 39.775 38.460 -0.212 0.000 1.226 440 Y HN 0.553 nan 8.280 nan 0.000 0.460 441 E N 1.060 121.298 120.200 0.064 0.000 2.283 441 E HA 0.544 4.871 4.350 -0.037 0.000 0.278 441 E C -0.098 176.505 176.600 0.005 0.000 1.027 441 E CA -0.230 56.179 56.400 0.015 0.000 0.843 441 E CB 1.259 30.965 29.700 0.010 0.000 1.062 441 E HN 0.900 nan 8.360 nan 0.000 0.401 442 G N 0.920 109.713 108.800 -0.011 0.000 2.731 442 G HA2 0.470 4.408 3.960 -0.037 0.000 0.309 442 G HA3 0.470 4.408 3.960 -0.037 0.000 0.309 442 G C -1.464 173.449 174.900 0.022 0.000 1.273 442 G CA -0.440 44.657 45.100 -0.005 0.000 0.798 442 G HN 0.357 nan 8.290 nan 0.000 0.509 443 V N 0.578 120.522 119.914 0.051 0.000 2.569 443 V HA 0.476 4.574 4.120 -0.037 0.000 0.301 443 V C -1.539 174.642 176.094 0.144 0.000 1.044 443 V CA -0.694 61.650 62.300 0.073 0.000 0.874 443 V CB 1.518 33.363 31.823 0.037 0.000 1.002 443 V HN 0.774 nan 8.190 nan 0.000 0.424 444 Y N 3.376 123.690 120.300 0.022 0.000 2.330 444 Y HA 0.636 5.160 4.550 -0.045 0.000 0.336 444 Y C 0.275 176.194 175.900 0.032 0.000 1.036 444 Y CA -0.589 57.536 58.100 0.042 0.000 1.125 444 Y CB 1.773 40.260 38.460 0.046 0.000 1.194 444 Y HN 0.603 nan 8.280 nan 0.000 0.469 445 T N 7.199 121.520 114.554 -0.388 0.000 2.738 445 T HA 0.148 4.476 4.350 -0.037 0.000 0.298 445 T C -0.157 174.034 174.700 -0.849 0.000 0.962 445 T CA -0.515 61.288 62.100 -0.496 0.000 0.972 445 T CB -0.249 68.502 68.868 -0.196 0.000 0.928 445 T HN 0.678 nan 8.240 nan 0.000 0.474 446 N N 2.610 120.830 118.700 -0.800 0.000 2.187 446 N HA -0.139 4.578 4.740 -0.037 0.000 0.236 446 N C 1.704 177.082 175.510 -0.219 0.000 1.244 446 N CA 0.331 53.082 53.050 -0.498 0.000 0.850 446 N CB 0.444 38.738 38.487 -0.323 0.000 1.090 446 N HN 0.743 nan 8.380 nan 0.000 0.450 447 H N 0.550 119.577 119.070 -0.071 0.000 2.421 447 H HA -0.042 4.488 4.556 -0.042 0.000 0.298 447 H C 0.381 175.681 175.328 -0.047 0.000 1.087 447 H CA 1.147 57.180 56.048 -0.025 0.000 1.330 447 H CB 0.222 29.995 29.762 0.018 0.000 1.388 447 H HN 0.245 nan 8.280 nan 0.000 0.526 448 K N 0.489 120.480 120.400 -0.682 0.000 2.500 448 K HA 0.180 4.477 4.320 -0.037 0.000 0.206 448 K C 1.008 177.462 176.600 -0.244 0.000 1.034 448 K CA 0.117 56.145 56.287 -0.431 0.000 1.179 448 K CB -0.284 31.924 32.500 -0.487 0.000 0.884 448 K HN 0.689 nan 8.250 nan 0.000 0.493 449 G N 0.890 109.564 108.800 -0.209 0.000 2.189 449 G HA2 -0.326 3.611 3.960 -0.037 0.000 0.267 449 G HA3 -0.326 3.611 3.960 -0.037 0.000 0.267 449 G C -0.233 174.573 174.900 -0.157 0.000 0.975 449 G CA 0.428 45.433 45.100 -0.158 0.000 0.644 449 G HN 0.481 nan 8.290 nan 0.000 0.537 450 E N 0.451 120.544 120.200 -0.179 0.000 2.373 450 E HA 0.424 4.752 4.350 -0.037 0.000 0.267 450 E C 0.063 176.565 176.600 -0.164 0.000 1.032 450 E CA 0.021 56.336 56.400 -0.141 0.000 0.889 450 E CB 0.573 30.204 29.700 -0.115 0.000 0.984 450 E HN 0.322 nan 8.360 nan 0.000 0.425 451 K N 2.905 123.242 120.400 -0.106 0.000 2.267 451 K HA 0.243 4.540 4.320 -0.037 0.000 0.282 451 K C -0.585 175.989 176.600 -0.043 0.000 1.078 451 K CA -0.350 55.885 56.287 -0.087 0.000 0.903 451 K CB 0.578 33.048 32.500 -0.051 0.000 1.111 451 K HN 0.287 nan 8.250 nan 0.000 0.475 452 I N 2.806 123.364 120.570 -0.020 0.000 2.336 452 I HA 0.174 4.321 4.170 -0.037 0.000 0.292 452 I C 0.130 176.287 176.117 0.067 0.000 0.991 452 I CA -0.779 60.553 61.300 0.054 0.000 1.227 452 I CB 0.955 39.051 38.000 0.159 0.000 1.366 452 I HN 0.513 nan 8.210 nan 0.000 0.466 453 N N 5.743 124.459 118.700 0.026 0.000 2.497 453 N HA 0.385 5.102 4.740 -0.037 0.000 0.271 453 N C -0.327 175.173 175.510 -0.017 0.000 1.142 453 N CA -0.025 53.029 53.050 0.005 0.000 0.965 453 N CB 2.090 40.567 38.487 -0.017 0.000 1.077 453 N HN 0.495 nan 8.380 nan 0.000 0.462 454 V N -1.569 118.337 119.914 -0.014 0.000 3.007 454 V HA 0.879 4.976 4.120 -0.037 0.000 0.311 454 V C -0.522 175.540 176.094 -0.053 0.000 1.120 454 V CA -1.288 60.988 62.300 -0.040 0.000 0.980 454 V CB 1.570 33.396 31.823 0.006 0.000 1.033 454 V HN 0.619 nan 8.190 nan 0.000 0.429 455 A N 2.566 125.344 122.820 -0.071 0.000 2.260 455 A HA 0.817 5.115 4.320 -0.037 0.000 0.314 455 A C -0.518 177.042 177.584 -0.039 0.000 1.257 455 A CA -0.611 51.397 52.037 -0.048 0.000 0.871 455 A CB 1.130 20.106 19.000 -0.040 0.000 1.166 455 A HN 1.375 nan 8.150 nan 0.000 0.522 456 V N 4.446 124.331 119.914 -0.049 0.000 2.334 456 V HA 0.236 4.333 4.120 -0.037 0.000 0.281 456 V C 0.049 176.128 176.094 -0.024 0.000 1.016 456 V CA -0.561 61.684 62.300 -0.092 0.000 0.832 456 V CB 0.979 32.608 31.823 -0.323 0.000 0.999 456 V HN 0.894 nan 8.190 nan 0.000 0.439 457 K N 3.083 123.524 120.400 0.068 0.000 2.174 457 K HA 0.667 4.965 4.320 -0.037 0.000 0.275 457 K C 0.235 177.028 176.600 0.321 0.000 1.015 457 K CA -0.402 55.998 56.287 0.188 0.000 0.933 457 K CB 1.599 34.256 32.500 0.262 0.000 1.025 457 K HN 0.802 nan 8.250 nan 0.000 0.463 458 T N -2.189 112.516 114.554 0.252 0.000 2.916 458 T HA 0.356 4.684 4.350 -0.037 0.000 0.292 458 T C -0.721 173.814 174.700 -0.274 0.000 1.064 458 T CA -0.879 61.317 62.100 0.159 0.000 1.011 458 T CB 1.432 70.426 68.868 0.209 0.000 1.152 458 T HN 0.661 nan 8.240 nan 0.000 0.510 459 C N 1.980 120.912 119.300 -0.614 0.000 2.322 459 C HA 0.565 5.002 4.460 -0.037 0.000 0.324 459 C C 0.439 175.287 174.990 -0.237 0.000 1.284 459 C CA -0.701 57.886 59.018 -0.718 0.000 1.606 459 C CB -0.428 26.605 27.740 -1.178 0.000 2.251 459 C HN 1.045 nan 8.230 nan 0.000 0.502 460 K N 3.832 124.155 120.400 -0.128 0.000 2.511 460 K HA -0.103 4.195 4.320 -0.037 0.000 0.277 460 K C 1.208 177.782 176.600 -0.043 0.000 1.025 460 K CA 0.523 56.774 56.287 -0.059 0.000 1.112 460 K CB 0.472 32.939 32.500 -0.055 0.000 0.859 460 K HN 0.688 nan 8.250 nan 0.000 0.485 461 K N 2.089 122.480 120.400 -0.015 0.000 2.211 461 K HA -0.181 4.117 4.320 -0.037 0.000 0.204 461 K C 0.677 177.274 176.600 -0.004 0.000 1.047 461 K CA 1.958 58.243 56.287 -0.004 0.000 0.935 461 K CB 0.133 32.640 32.500 0.011 0.000 0.728 461 K HN 0.624 nan 8.250 nan 0.000 0.452 462 D N -0.628 119.766 120.400 -0.009 0.000 2.342 462 D HA -0.017 4.601 4.640 -0.037 0.000 0.221 462 D C 0.585 176.880 176.300 -0.008 0.000 1.101 462 D CA -0.404 53.592 54.000 -0.007 0.000 0.837 462 D CB -0.826 39.967 40.800 -0.011 0.000 0.938 462 D HN 0.205 nan 8.370 nan 0.000 0.508 463 C N 0.284 119.580 119.300 -0.006 0.000 2.500 463 C HA 0.766 5.203 4.460 -0.037 0.000 0.367 463 C C 1.097 176.103 174.990 0.026 0.000 1.283 463 C CA -0.646 58.376 59.018 0.006 0.000 2.456 463 C CB 0.529 28.282 27.740 0.020 0.000 2.457 463 C HN 0.382 nan 8.230 nan 0.000 0.632 464 T N 0.308 114.886 114.554 0.039 0.000 2.813 464 T HA 0.251 4.579 4.350 -0.037 0.000 0.297 464 T C 0.914 175.652 174.700 0.064 0.000 1.036 464 T CA -0.506 61.621 62.100 0.046 0.000 1.044 464 T CB 0.333 69.228 68.868 0.046 0.000 0.993 464 T HN 0.592 nan 8.240 nan 0.000 0.535 465 L N 0.757 122.013 121.223 0.054 0.000 2.042 465 L HA -0.075 4.242 4.340 -0.037 0.000 0.210 465 L C 2.598 179.516 176.870 0.081 0.000 1.076 465 L CA 1.719 56.594 54.840 0.059 0.000 0.749 465 L CB -1.016 41.069 42.059 0.044 0.000 0.893 465 L HN 0.835 nan 8.230 nan 0.000 0.432 466 D N -0.842 119.607 120.400 0.082 0.000 2.182 466 D HA -0.203 4.415 4.640 -0.037 0.000 0.201 466 D C 1.731 178.130 176.300 0.166 0.000 0.986 466 D CA 0.903 54.965 54.000 0.103 0.000 0.847 466 D CB 0.155 41.008 40.800 0.088 0.000 0.942 466 D HN 0.424 nan 8.370 nan 0.000 0.467 467 N N 0.203 119.016 118.700 0.188 0.000 2.290 467 N HA -0.076 4.642 4.740 -0.037 0.000 0.179 467 N C 1.792 177.497 175.510 0.324 0.000 1.016 467 N CA 0.248 53.495 53.050 0.327 0.000 0.871 467 N CB 0.099 38.754 38.487 0.280 0.000 0.987 467 N HN 0.149 nan 8.380 nan 0.000 0.431 468 K N 1.826 122.335 120.400 0.183 0.000 2.148 468 K HA -0.138 4.160 4.320 -0.037 0.000 0.204 468 K C 1.799 178.487 176.600 0.147 0.000 1.050 468 K CA 0.897 57.268 56.287 0.140 0.000 0.942 468 K CB 0.133 32.686 32.500 0.087 0.000 0.724 468 K HN 0.474 nan 8.250 nan 0.000 0.446 469 E N 0.130 120.404 120.200 0.124 0.000 2.112 469 E HA -0.147 4.180 4.350 -0.037 0.000 0.190 469 E C 1.666 178.311 176.600 0.075 0.000 0.979 469 E CA 0.814 57.265 56.400 0.086 0.000 0.814 469 E CB -0.052 29.688 29.700 0.067 0.000 0.762 469 E HN 0.097 nan 8.360 nan 0.000 0.460 470 K N 0.009 120.492 120.400 0.138 0.000 2.057 470 K HA -0.110 4.187 4.320 -0.037 0.000 0.206 470 K C 1.960 178.522 176.600 -0.063 0.000 1.050 470 K CA 1.362 57.734 56.287 0.143 0.000 0.935 470 K CB -0.332 32.395 32.500 0.378 0.000 0.715 470 K HN 0.093 nan 8.250 nan 0.000 0.439 471 F N 1.746 121.388 119.950 -0.513 0.000 2.065 471 F HA -0.295 4.214 4.527 -0.031 0.000 0.298 471 F C 2.197 177.755 175.800 -0.403 0.000 1.112 471 F CA 1.602 59.024 58.000 -0.964 0.000 1.212 471 F CB -0.148 38.393 39.000 -0.765 0.000 0.975 471 F HN -0.036 nan 8.300 nan 0.000 0.476 472 M N -0.351 119.132 119.600 -0.195 0.000 2.132 472 M HA -0.175 4.283 4.480 -0.037 0.000 0.263 472 M C 2.667 178.857 176.300 -0.183 0.000 1.065 472 M CA 1.818 56.992 55.300 -0.210 0.000 1.122 472 M CB -1.386 31.183 32.600 -0.052 0.000 1.365 472 M HN 0.395 nan 8.290 nan 0.000 0.411 473 S N 0.161 115.792 115.700 -0.115 0.000 2.365 473 S HA -0.226 4.221 4.470 -0.037 0.000 0.225 473 S C 1.889 176.420 174.600 -0.114 0.000 1.039 473 S CA 1.896 60.046 58.200 -0.084 0.000 1.033 473 S CB -0.326 62.851 63.200 -0.038 0.000 0.887 473 S HN 0.521 nan 8.310 nan 0.000 0.447 474 E N 0.465 120.575 120.200 -0.151 0.000 2.051 474 E HA -0.125 4.202 4.350 -0.037 0.000 0.192 474 E C 2.277 178.774 176.600 -0.171 0.000 0.991 474 E CA 1.052 57.364 56.400 -0.146 0.000 0.799 474 E CB -0.459 29.165 29.700 -0.126 0.000 0.748 474 E HN 0.632 nan 8.360 nan 0.000 0.449 475 A N 0.712 123.369 122.820 -0.273 0.000 1.892 475 A HA -0.184 4.114 4.320 -0.037 0.000 0.218 475 A C 2.459 179.952 177.584 -0.152 0.000 1.188 475 A CA 1.818 53.699 52.037 -0.260 0.000 0.631 475 A CB -0.837 17.928 19.000 -0.392 0.000 0.822 475 A HN 0.228 nan 8.150 nan 0.000 0.447 476 V N 0.778 120.613 119.914 -0.131 0.000 2.358 476 V HA -0.237 3.860 4.120 -0.037 0.000 0.246 476 V C 2.449 178.507 176.094 -0.060 0.000 1.047 476 V CA 1.704 63.954 62.300 -0.085 0.000 1.035 476 V CB -0.662 31.118 31.823 -0.072 0.000 0.658 476 V HN 0.545 nan 8.190 nan 0.000 0.452 477 I N -0.590 119.943 120.570 -0.061 0.000 2.163 477 I HA -0.273 3.875 4.170 -0.037 0.000 0.243 477 I C 2.556 178.661 176.117 -0.020 0.000 1.085 477 I CA 1.665 62.942 61.300 -0.038 0.000 1.347 477 I CB -0.796 37.175 38.000 -0.049 0.000 1.044 477 I HN 0.306 nan 8.210 nan 0.000 0.408 478 M N 0.614 120.193 119.600 -0.035 0.000 2.213 478 M HA -0.184 4.273 4.480 -0.037 0.000 0.263 478 M C 2.212 178.506 176.300 -0.009 0.000 1.062 478 M CA 1.435 56.729 55.300 -0.010 0.000 1.105 478 M CB -1.194 31.394 32.600 -0.019 0.000 1.385 478 M HN 0.252 nan 8.290 nan 0.000 0.417 479 K N 0.253 120.635 120.400 -0.031 0.000 2.097 479 K HA -0.145 4.153 4.320 -0.037 0.000 0.206 479 K C 1.622 178.213 176.600 -0.016 0.000 1.049 479 K CA 1.112 57.381 56.287 -0.029 0.000 0.933 479 K CB 0.070 32.543 32.500 -0.045 0.000 0.717 479 K HN 0.355 nan 8.250 nan 0.000 0.442 480 N N 0.476 119.173 118.700 -0.006 0.000 2.376 480 N HA -0.015 4.702 4.740 -0.037 0.000 0.177 480 N C 0.303 175.836 175.510 0.039 0.000 1.024 480 N CA 0.319 53.375 53.050 0.011 0.000 0.893 480 N CB 0.142 38.636 38.487 0.012 0.000 0.980 480 N HN 0.131 nan 8.380 nan 0.000 0.439 481 L N 1.369 122.626 121.223 0.056 0.000 2.453 481 L HA 0.065 4.383 4.340 -0.037 0.000 0.272 481 L C -0.234 176.643 176.870 0.011 0.000 1.182 481 L CA 0.255 55.148 54.840 0.089 0.000 0.858 481 L CB 0.358 42.492 42.059 0.126 0.000 1.120 481 L HN -0.098 nan 8.230 nan 0.000 0.474 482 D N 1.901 122.257 120.400 -0.073 0.000 2.330 482 D HA 0.255 4.872 4.640 -0.037 0.000 0.249 482 D C -1.091 175.083 176.300 -0.210 0.000 1.306 482 D CA -0.168 53.756 54.000 -0.127 0.000 0.956 482 D CB 0.447 41.161 40.800 -0.144 0.000 1.261 482 D HN 0.370 nan 8.370 nan 0.000 0.544 483 H N 2.482 121.410 119.070 -0.237 0.000 2.894 483 H HA 0.300 4.837 4.556 -0.032 0.000 0.367 483 H C -2.105 173.088 175.328 -0.224 0.000 1.144 483 H CA -1.790 54.095 56.048 -0.270 0.000 1.180 483 H CB 2.568 32.185 29.762 -0.242 0.000 1.758 483 H HN 0.059 nan 8.280 nan 0.000 0.541 484 P HA -0.075 nan 4.420 nan 0.000 0.223 484 P C 0.313 177.219 177.300 -0.655 0.000 1.144 484 P CA 1.208 63.927 63.100 -0.636 0.000 0.783 484 P CB 0.204 31.402 31.700 -0.837 0.000 0.771 485 H N -1.722 117.448 119.070 0.166 0.000 2.475 485 H HA 0.381 4.928 4.556 -0.016 0.000 0.276 485 H C 0.333 175.709 175.328 0.080 0.000 1.126 485 H CA -0.387 55.738 56.048 0.128 0.000 1.023 485 H CB 0.313 30.159 29.762 0.140 0.000 1.669 485 H HN 0.196 nan 8.280 nan 0.000 0.573 486 I N 1.431 122.083 120.570 0.136 0.000 2.509 486 I HA 0.119 4.266 4.170 -0.037 0.000 0.293 486 I C 0.443 176.593 176.117 0.056 0.000 1.020 486 I CA -1.399 59.945 61.300 0.073 0.000 1.088 486 I CB 2.801 40.854 38.000 0.089 0.000 1.267 486 I HN -0.130 nan 8.210 nan 0.000 0.430 487 V N 2.947 122.903 119.914 0.071 0.000 2.726 487 V HA -0.043 4.055 4.120 -0.037 0.000 0.304 487 V C 0.228 176.434 176.094 0.187 0.000 1.115 487 V CA -0.170 62.245 62.300 0.192 0.000 1.264 487 V CB -0.026 31.956 31.823 0.266 0.000 0.867 487 V HN 0.853 nan 8.190 nan 0.000 0.498 488 K N 4.745 125.298 120.400 0.255 0.000 2.276 488 K HA 0.489 4.787 4.320 -0.037 0.000 0.285 488 K C -0.514 176.131 176.600 0.074 0.000 1.062 488 K CA -0.706 55.663 56.287 0.137 0.000 0.918 488 K CB 1.102 33.686 32.500 0.141 0.000 1.055 488 K HN 0.900 nan 8.250 nan 0.000 0.477 489 L N 6.170 127.415 121.223 0.036 0.000 2.290 489 L HA 0.219 4.537 4.340 -0.037 0.000 0.284 489 L C 0.521 177.381 176.870 -0.017 0.000 1.078 489 L CA -0.035 54.804 54.840 -0.002 0.000 0.815 489 L CB 0.663 42.711 42.059 -0.018 0.000 1.162 489 L HN 0.851 nan 8.230 nan 0.000 0.435 490 I N 3.659 124.203 120.570 -0.043 0.000 2.556 490 I HA 0.289 4.437 4.170 -0.037 0.000 0.251 490 I C 1.063 177.121 176.117 -0.097 0.000 1.105 490 I CA 0.681 61.944 61.300 -0.062 0.000 1.436 490 I CB 0.245 38.188 38.000 -0.094 0.000 1.139 490 I HN 0.741 nan 8.210 nan 0.000 0.438 491 G N 0.224 108.955 108.800 -0.115 0.000 2.550 491 G HA2 0.612 4.550 3.960 -0.037 0.000 0.293 491 G HA3 0.612 4.550 3.960 -0.037 0.000 0.293 491 G C -1.654 173.206 174.900 -0.065 0.000 1.402 491 G CA -0.460 44.580 45.100 -0.100 0.000 0.784 491 G HN -0.090 nan 8.290 nan 0.000 0.482 492 I N 0.409 120.954 120.570 -0.042 0.000 2.534 492 I HA 0.397 4.544 4.170 -0.037 0.000 0.288 492 I C -0.844 175.277 176.117 0.007 0.000 1.077 492 I CA -0.622 60.669 61.300 -0.014 0.000 1.051 492 I CB 2.384 40.360 38.000 -0.040 0.000 1.234 492 I HN 0.234 nan 8.210 nan 0.000 0.425 493 I N 5.865 126.465 120.570 0.050 0.000 2.337 493 I HA 0.147 4.295 4.170 -0.037 0.000 0.285 493 I C 1.112 177.240 176.117 0.019 0.000 1.041 493 I CA -0.205 61.102 61.300 0.012 0.000 1.199 493 I CB 1.204 39.190 38.000 -0.024 0.000 1.370 493 I HN 0.694 nan 8.210 nan 0.000 0.470 494 E N 5.296 125.498 120.200 0.003 0.000 2.107 494 E HA -0.127 4.200 4.350 -0.037 0.000 0.191 494 E C 0.590 177.193 176.600 0.005 0.000 0.982 494 E CA 0.344 56.755 56.400 0.018 0.000 0.809 494 E CB 0.026 29.730 29.700 0.006 0.000 0.756 494 E HN 0.742 nan 8.360 nan 0.000 0.459 495 E N 1.385 121.564 120.200 -0.034 0.000 2.397 495 E HA -0.010 4.317 4.350 -0.037 0.000 0.254 495 E C 0.134 176.685 176.600 -0.082 0.000 1.231 495 E CA -0.617 55.752 56.400 -0.051 0.000 0.954 495 E CB 0.528 30.188 29.700 -0.066 0.000 1.024 495 E HN 0.016 nan 8.360 nan 0.000 0.481 496 E N -0.655 119.499 120.200 -0.076 0.000 3.498 496 E HA -0.225 4.102 4.350 -0.037 0.000 0.395 496 E C -1.829 174.731 176.600 -0.066 0.000 1.577 496 E CA 1.636 57.985 56.400 -0.085 0.000 1.700 496 E CB -2.569 27.052 29.700 -0.132 0.000 1.647 496 E HN 0.718 nan 8.360 nan 0.000 0.442 497 P HA 0.121 nan 4.420 nan 0.000 0.276 497 P C -0.737 176.563 177.300 -0.000 0.000 1.264 497 P CA 0.296 63.400 63.100 0.006 0.000 0.769 497 P CB 0.253 32.005 31.700 0.087 0.000 0.840 498 T N 4.470 119.106 114.554 0.136 0.000 2.871 498 T HA 0.049 4.376 4.350 -0.037 0.000 0.296 498 T C -0.378 174.638 174.700 0.526 0.000 0.998 498 T CA 0.621 62.866 62.100 0.242 0.000 1.162 498 T CB -0.131 68.925 68.868 0.314 0.000 0.947 498 T HN 0.305 nan 8.240 nan 0.000 0.536 499 W N 3.916 125.299 121.300 0.137 0.000 2.532 499 W HA 0.474 5.109 4.660 -0.042 0.000 0.321 499 W C -0.781 175.784 176.519 0.077 0.000 1.037 499 W CA -1.559 55.867 57.345 0.135 0.000 1.220 499 W CB 0.545 30.049 29.460 0.074 0.000 1.361 499 W HN 0.333 nan 8.180 nan 0.000 0.468 500 I N 5.564 126.298 120.570 0.272 0.000 2.297 500 I HA 0.244 4.392 4.170 -0.037 0.000 0.291 500 I C 0.030 176.179 176.117 0.054 0.000 1.033 500 I CA -1.340 60.000 61.300 0.068 0.000 1.253 500 I CB 0.260 38.210 38.000 -0.082 0.000 1.396 500 I HN 0.232 nan 8.210 nan 0.000 0.476 501 I N 7.021 127.601 120.570 0.017 0.000 2.287 501 I HA 0.245 4.393 4.170 -0.037 0.000 0.290 501 I C 0.260 176.346 176.117 -0.052 0.000 1.069 501 I CA -0.063 61.221 61.300 -0.026 0.000 1.237 501 I CB 0.381 38.333 38.000 -0.081 0.000 1.418 501 I HN 0.337 nan 8.210 nan 0.000 0.481 502 M N 4.206 123.781 119.600 -0.042 0.000 2.444 502 M HA 0.343 4.801 4.480 -0.037 0.000 0.319 502 M C 0.174 176.412 176.300 -0.103 0.000 1.183 502 M CA -0.628 54.643 55.300 -0.047 0.000 1.032 502 M CB 1.077 33.668 32.600 -0.016 0.000 1.569 502 M HN 0.453 nan 8.290 nan 0.000 0.468 503 E N 1.279 121.391 120.200 -0.146 0.000 2.452 503 E HA 0.103 4.431 4.350 -0.037 0.000 0.261 503 E C -1.281 174.961 176.600 -0.596 0.000 0.987 503 E CA -0.262 55.946 56.400 -0.319 0.000 0.926 503 E CB 0.705 30.210 29.700 -0.324 0.000 0.934 503 E HN 0.428 nan 8.360 nan 0.000 0.452 504 L N 5.950 126.890 121.223 -0.472 0.000 2.276 504 L HA 0.246 4.564 4.340 -0.037 0.000 0.286 504 L C -1.549 175.014 176.870 -0.512 0.000 1.061 504 L CA -0.126 54.477 54.840 -0.395 0.000 0.807 504 L CB 0.474 42.438 42.059 -0.158 0.000 1.177 504 L HN 0.453 nan 8.230 nan 0.000 0.429 505 Y N 7.012 127.338 120.300 0.043 0.000 2.434 505 Y HA 0.368 4.885 4.550 -0.056 0.000 0.341 505 Y C -1.353 174.586 175.900 0.065 0.000 0.965 505 Y CA -1.658 56.478 58.100 0.060 0.000 1.205 505 Y CB 0.738 39.229 38.460 0.052 0.000 1.121 505 Y HN 0.600 nan 8.280 nan 0.000 0.507 506 P HA -0.186 nan 4.420 nan 0.000 0.221 506 P C 0.649 177.930 177.300 -0.031 0.000 1.150 506 P CA 1.515 64.620 63.100 0.009 0.000 0.800 506 P CB 0.201 31.850 31.700 -0.086 0.000 0.787 507 Y N 0.202 120.554 120.300 0.086 0.000 2.583 507 Y HA 0.200 4.725 4.550 -0.041 0.000 0.293 507 Y C 1.986 177.950 175.900 0.108 0.000 1.157 507 Y CA 0.919 59.070 58.100 0.085 0.000 1.315 507 Y CB -0.769 37.661 38.460 -0.050 0.000 1.021 507 Y HN 0.099 nan 8.280 nan 0.000 0.536 508 G N 0.601 109.534 108.800 0.221 0.000 2.593 508 G HA2 -0.276 3.661 3.960 -0.037 0.000 0.237 508 G HA3 -0.276 3.661 3.960 -0.037 0.000 0.237 508 G C -0.519 174.479 174.900 0.164 0.000 1.312 508 G CA -0.497 44.718 45.100 0.191 0.000 0.896 508 G HN 0.276 nan 8.290 nan 0.000 0.574 509 E N -0.019 120.284 120.200 0.173 0.000 2.373 509 E HA 0.322 4.649 4.350 -0.037 0.000 0.267 509 E C 1.423 178.074 176.600 0.087 0.000 1.032 509 E CA -0.408 56.042 56.400 0.083 0.000 0.889 509 E CB 1.324 31.025 29.700 0.002 0.000 0.984 509 E HN 0.499 nan 8.360 nan 0.000 0.425 510 L N 4.065 125.296 121.223 0.013 0.000 2.079 510 L HA -0.119 4.198 4.340 -0.037 0.000 0.210 510 L C 1.900 178.841 176.870 0.118 0.000 1.081 510 L CA 2.410 57.270 54.840 0.032 0.000 0.752 510 L CB -0.858 41.161 42.059 -0.066 0.000 0.896 510 L HN 0.752 nan 8.230 nan 0.000 0.433 511 G N -1.851 106.966 108.800 0.028 0.000 2.421 511 G HA2 -0.277 3.661 3.960 -0.037 0.000 0.216 511 G HA3 -0.277 3.661 3.960 -0.037 0.000 0.216 511 G C 1.443 176.403 174.900 0.099 0.000 1.171 511 G CA 0.878 45.998 45.100 0.034 0.000 0.775 511 G HN 0.531 nan 8.290 nan 0.000 0.543 512 H N -0.935 118.230 119.070 0.158 0.000 2.321 512 H HA -0.098 4.436 4.556 -0.038 0.000 0.300 512 H C 2.172 177.606 175.328 0.176 0.000 1.087 512 H CA 1.266 57.402 56.048 0.146 0.000 1.319 512 H CB -0.828 29.013 29.762 0.132 0.000 1.379 512 H HN 0.459 nan 8.280 nan 0.000 0.501 513 Y N 1.464 121.898 120.300 0.224 0.000 2.165 513 Y HA -0.216 4.314 4.550 -0.032 0.000 0.286 513 Y C 2.495 178.505 175.900 0.183 0.000 1.155 513 Y CA 1.242 59.453 58.100 0.185 0.000 1.164 513 Y CB -0.559 37.988 38.460 0.145 0.000 0.978 513 Y HN 0.021 nan 8.280 nan 0.000 0.513 514 L N -0.209 121.187 121.223 0.288 0.000 2.046 514 L HA -0.217 4.100 4.340 -0.037 0.000 0.208 514 L C 2.347 179.338 176.870 0.202 0.000 1.077 514 L CA 1.807 56.814 54.840 0.279 0.000 0.747 514 L CB -0.588 41.660 42.059 0.314 0.000 0.896 514 L HN 0.208 nan 8.230 nan 0.000 0.432 515 E N -0.166 120.133 120.200 0.165 0.000 2.058 515 E HA -0.281 4.046 4.350 -0.037 0.000 0.194 515 E C 2.275 178.883 176.600 0.013 0.000 0.997 515 E CA 1.387 57.846 56.400 0.099 0.000 0.801 515 E CB -0.138 29.642 29.700 0.134 0.000 0.746 515 E HN 0.306 nan 8.360 nan 0.000 0.450 516 R N 0.752 121.255 120.500 0.004 0.000 2.075 516 R HA -0.053 4.264 4.340 -0.037 0.000 0.232 516 R C 1.081 177.308 176.300 -0.121 0.000 1.126 516 R CA 1.395 57.462 56.100 -0.055 0.000 0.963 516 R CB 0.128 30.402 30.300 -0.043 0.000 0.858 516 R HN 0.098 nan 8.270 nan 0.000 0.435 517 N N 1.047 119.636 118.700 -0.185 0.000 2.251 517 N HA -0.025 4.693 4.740 -0.037 0.000 0.217 517 N C 0.451 175.865 175.510 -0.160 0.000 1.124 517 N CA 0.180 53.109 53.050 -0.202 0.000 0.843 517 N CB 0.767 39.038 38.487 -0.361 0.000 1.024 517 N HN 0.416 nan 8.380 nan 0.000 0.501 518 K N 0.249 120.510 120.400 -0.232 0.000 2.281 518 K HA -0.037 4.261 4.320 -0.037 0.000 0.203 518 K C 0.873 177.113 176.600 -0.600 0.000 1.046 518 K CA 1.179 57.092 56.287 -0.623 0.000 0.938 518 K CB 0.044 32.079 32.500 -0.775 0.000 0.737 518 K HN -0.056 nan 8.250 nan 0.000 0.458 519 N N 0.408 118.920 118.700 -0.313 0.000 2.353 519 N HA -0.005 4.712 4.740 -0.037 0.000 0.185 519 N C 0.964 176.394 175.510 -0.135 0.000 1.098 519 N CA 1.054 53.969 53.050 -0.225 0.000 0.872 519 N CB 0.711 39.099 38.487 -0.163 0.000 0.970 519 N HN 0.469 nan 8.380 nan 0.000 0.467 520 S N -0.440 115.198 115.700 -0.103 0.000 2.527 520 S HA 0.225 4.673 4.470 -0.037 0.000 0.227 520 S C 0.841 175.445 174.600 0.008 0.000 1.059 520 S CA -0.313 57.863 58.200 -0.040 0.000 0.919 520 S CB 0.212 63.395 63.200 -0.029 0.000 0.805 520 S HN 0.015 nan 8.310 nan 0.000 0.500 521 L N 2.603 123.855 121.223 0.049 0.000 2.453 521 L HA 0.229 4.546 4.340 -0.037 0.000 0.272 521 L C 0.203 177.153 176.870 0.133 0.000 1.182 521 L CA 0.065 54.983 54.840 0.131 0.000 0.858 521 L CB 0.359 42.583 42.059 0.275 0.000 1.120 521 L HN 0.132 nan 8.230 nan 0.000 0.474 522 K N 1.797 122.238 120.400 0.068 0.000 2.098 522 K HA 0.227 4.524 4.320 -0.037 0.000 0.261 522 K C 0.931 177.542 176.600 0.019 0.000 0.987 522 K CA -0.810 55.503 56.287 0.043 0.000 0.916 522 K CB 1.787 34.293 32.500 0.010 0.000 1.039 522 K HN 0.288 nan 8.250 nan 0.000 0.455 523 V N 2.023 121.943 119.914 0.010 0.000 2.392 523 V HA -0.251 3.846 4.120 -0.037 0.000 0.249 523 V C 2.106 178.172 176.094 -0.046 0.000 1.059 523 V CA 1.595 63.876 62.300 -0.032 0.000 1.051 523 V CB -0.648 31.158 31.823 -0.028 0.000 0.658 523 V HN 0.676 nan 8.190 nan 0.000 0.455 524 L N 0.563 121.765 121.223 -0.034 0.000 2.034 524 L HA -0.254 4.064 4.340 -0.037 0.000 0.217 524 L C 2.392 179.273 176.870 0.018 0.000 1.077 524 L CA 2.867 57.701 54.840 -0.011 0.000 0.769 524 L CB -1.151 40.888 42.059 -0.032 0.000 0.890 524 L HN 0.383 nan 8.230 nan 0.000 0.435 525 T N -0.180 114.317 114.554 -0.095 0.000 2.857 525 T HA -0.083 4.244 4.350 -0.037 0.000 0.266 525 T C 1.960 176.317 174.700 -0.572 0.000 1.048 525 T CA 1.529 63.444 62.100 -0.309 0.000 1.139 525 T CB -0.313 68.367 68.868 -0.313 0.000 0.874 525 T HN 0.337 nan 8.240 nan 0.000 0.455 526 L N 0.871 121.885 121.223 -0.349 0.000 2.046 526 L HA -0.084 4.234 4.340 -0.037 0.000 0.208 526 L C 2.627 179.413 176.870 -0.141 0.000 1.077 526 L CA 0.927 55.607 54.840 -0.267 0.000 0.747 526 L CB -0.867 41.058 42.059 -0.224 0.000 0.896 526 L HN 0.149 nan 8.230 nan 0.000 0.432 527 V N -0.182 119.689 119.914 -0.071 0.000 2.427 527 V HA -0.248 3.850 4.120 -0.037 0.000 0.248 527 V C 2.369 178.476 176.094 0.020 0.000 1.051 527 V CA 1.351 63.666 62.300 0.025 0.000 1.048 527 V CB -0.366 31.518 31.823 0.100 0.000 0.666 527 V HN 0.304 nan 8.190 nan 0.000 0.456 528 L N -0.552 120.643 121.223 -0.046 0.000 2.046 528 L HA -0.166 4.151 4.340 -0.037 0.000 0.208 528 L C 2.396 179.210 176.870 -0.093 0.000 1.077 528 L CA 2.166 56.869 54.840 -0.228 0.000 0.747 528 L CB -0.788 41.111 42.059 -0.267 0.000 0.896 528 L HN 0.307 nan 8.230 nan 0.000 0.432 529 Y N -0.301 119.942 120.300 -0.096 0.000 2.181 529 Y HA -0.151 4.377 4.550 -0.037 0.000 0.288 529 Y C 2.863 178.731 175.900 -0.053 0.000 1.146 529 Y CA 0.952 58.991 58.100 -0.101 0.000 1.164 529 Y CB -1.411 37.014 38.460 -0.057 0.000 0.982 529 Y HN 0.218 nan 8.280 nan 0.000 0.515 530 S N 0.203 116.004 115.700 0.168 0.000 2.359 530 S HA -0.194 4.254 4.470 -0.037 0.000 0.224 530 S C 2.118 176.872 174.600 0.257 0.000 1.035 530 S CA 1.444 59.757 58.200 0.187 0.000 1.018 530 S CB -0.800 62.459 63.200 0.098 0.000 0.876 530 S HN 0.347 nan 8.310 nan 0.000 0.448 531 L N 1.833 123.118 121.223 0.104 0.000 2.046 531 L HA -0.126 4.192 4.340 -0.037 0.000 0.208 531 L C 2.228 179.074 176.870 -0.041 0.000 1.077 531 L CA 1.773 56.633 54.840 0.034 0.000 0.747 531 L CB -0.901 41.111 42.059 -0.078 0.000 0.896 531 L HN 0.288 nan 8.230 nan 0.000 0.432 532 Q N -0.900 118.813 119.800 -0.145 0.000 2.084 532 Q HA -0.185 4.132 4.340 -0.037 0.000 0.202 532 Q C 2.102 178.008 176.000 -0.157 0.000 0.978 532 Q CA 1.528 57.112 55.803 -0.365 0.000 0.844 532 Q CB -0.107 28.140 28.738 -0.819 0.000 0.898 532 Q HN 0.467 nan 8.270 nan 0.000 0.426 533 I N 0.089 120.645 120.570 -0.024 0.000 2.353 533 I HA -0.250 3.897 4.170 -0.037 0.000 0.248 533 I C 2.477 178.533 176.117 -0.101 0.000 1.119 533 I CA 0.680 61.996 61.300 0.027 0.000 1.417 533 I CB -1.302 36.821 38.000 0.205 0.000 1.078 533 I HN 0.379 nan 8.210 nan 0.000 0.421 534 C N 1.692 120.928 119.300 -0.106 0.000 2.413 534 C HA -0.188 4.250 4.460 -0.037 0.000 0.276 534 C C 2.877 177.675 174.990 -0.320 0.000 1.248 534 C CA 1.037 59.768 59.018 -0.480 0.000 1.742 534 C CB -0.835 26.749 27.740 -0.261 0.000 2.017 534 C HN 0.417 nan 8.230 nan 0.000 0.481 535 K N 0.733 121.051 120.400 -0.136 0.000 2.057 535 K HA -0.075 4.222 4.320 -0.037 0.000 0.207 535 K C 2.306 178.745 176.600 -0.268 0.000 1.049 535 K CA 1.550 57.803 56.287 -0.056 0.000 0.931 535 K CB -0.371 32.229 32.500 0.167 0.000 0.714 535 K HN 0.540 nan 8.250 nan 0.000 0.440 536 A N 1.408 124.012 122.820 -0.360 0.000 1.908 536 A HA -0.174 4.124 4.320 -0.037 0.000 0.218 536 A C 2.125 179.420 177.584 -0.481 0.000 1.181 536 A CA 1.508 53.156 52.037 -0.648 0.000 0.627 536 A CB -0.369 18.451 19.000 -0.301 0.000 0.818 536 A HN 0.130 nan 8.150 nan 0.000 0.445 537 M N -0.459 118.799 119.600 -0.570 0.000 2.229 537 M HA -0.047 4.410 4.480 -0.037 0.000 0.264 537 M C 2.441 178.251 176.300 -0.816 0.000 1.063 537 M CA 1.359 56.123 55.300 -0.894 0.000 1.114 537 M CB -1.574 30.022 32.600 -1.674 0.000 1.387 537 M HN 0.490 nan 8.290 nan 0.000 0.420 538 A N -0.815 121.695 122.820 -0.515 0.000 1.930 538 A HA -0.206 4.092 4.320 -0.037 0.000 0.217 538 A C 2.141 179.645 177.584 -0.133 0.000 1.175 538 A CA 1.258 53.177 52.037 -0.196 0.000 0.627 538 A CB -1.036 17.934 19.000 -0.050 0.000 0.815 538 A HN 0.482 nan 8.150 nan 0.000 0.443 539 Y N 0.711 120.864 120.300 -0.245 0.000 2.114 539 Y HA -0.193 4.355 4.550 -0.003 0.000 0.284 539 Y C 1.945 177.755 175.900 -0.150 0.000 1.143 539 Y CA 1.897 59.895 58.100 -0.171 0.000 1.135 539 Y CB -0.519 37.817 38.460 -0.208 0.000 0.980 539 Y HN 0.207 nan 8.280 nan 0.000 0.499 540 L N 0.344 121.314 121.223 -0.422 0.000 2.081 540 L HA -0.256 4.062 4.340 -0.037 0.000 0.212 540 L C 2.576 179.261 176.870 -0.310 0.000 1.080 540 L CA 2.031 56.633 54.840 -0.398 0.000 0.754 540 L CB -0.652 41.276 42.059 -0.218 0.000 0.893 540 L HN 0.375 nan 8.230 nan 0.000 0.433 541 E N 0.134 120.193 120.200 -0.236 0.000 2.150 541 E HA -0.221 4.107 4.350 -0.037 0.000 0.193 541 E C 2.247 178.783 176.600 -0.106 0.000 0.985 541 E CA 1.256 57.606 56.400 -0.083 0.000 0.814 541 E CB 0.079 29.813 29.700 0.056 0.000 0.752 541 E HN 0.502 nan 8.360 nan 0.000 0.466 542 S N 0.964 116.555 115.700 -0.181 0.000 2.442 542 S HA -0.130 4.318 4.470 -0.037 0.000 0.236 542 S C 1.878 176.375 174.600 -0.172 0.000 1.007 542 S CA 0.998 59.110 58.200 -0.147 0.000 0.965 542 S CB -0.567 62.555 63.200 -0.129 0.000 0.773 542 S HN 0.532 nan 8.310 nan 0.000 0.504 543 I N -2.021 118.393 120.570 -0.261 0.000 3.914 543 I HA 0.421 4.569 4.170 -0.037 0.000 0.333 543 I C 0.241 176.287 176.117 -0.119 0.000 1.449 543 I CA -0.306 60.882 61.300 -0.187 0.000 1.135 543 I CB -1.373 36.488 38.000 -0.232 0.000 1.073 543 I HN 0.124 nan 8.210 nan 0.000 0.401 544 N N 1.040 119.686 118.700 -0.091 0.000 2.701 544 N HA -0.213 4.504 4.740 -0.037 0.000 0.252 544 N C -0.106 175.379 175.510 -0.042 0.000 1.002 544 N CA 0.357 53.382 53.050 -0.042 0.000 0.758 544 N CB -0.840 37.637 38.487 -0.018 0.000 0.937 544 N HN 0.589 nan 8.380 nan 0.000 0.538 545 C N 0.930 120.184 119.300 -0.077 0.000 2.499 545 C HA 0.460 4.898 4.460 -0.037 0.000 0.386 545 C C 0.758 175.738 174.990 -0.016 0.000 1.293 545 C CA -0.757 58.223 59.018 -0.062 0.000 1.884 545 C CB -0.487 27.193 27.740 -0.100 0.000 2.509 545 C HN 0.260 nan 8.230 nan 0.000 0.566 546 V N 3.708 123.630 119.914 0.014 0.000 2.427 546 V HA 0.459 4.556 4.120 -0.037 0.000 0.286 546 V C -0.330 175.774 176.094 0.016 0.000 1.034 546 V CA -0.404 61.949 62.300 0.087 0.000 0.893 546 V CB 1.056 32.978 31.823 0.165 0.000 0.982 546 V HN 0.923 nan 8.190 nan 0.000 0.452 547 H N 3.989 123.051 119.070 -0.013 0.000 2.519 547 H HA 0.570 5.101 4.556 -0.040 0.000 0.316 547 H C 0.735 175.967 175.328 -0.159 0.000 1.065 547 H CA -0.493 55.501 56.048 -0.090 0.000 1.264 547 H CB 1.359 31.092 29.762 -0.048 0.000 1.413 547 H HN 0.743 nan 8.280 nan 0.000 0.465 548 R N 2.500 122.746 120.500 -0.424 0.000 2.356 548 R HA 0.088 4.405 4.340 -0.037 0.000 0.234 548 R C -0.369 175.805 176.300 -0.211 0.000 0.929 548 R CA 0.201 55.940 56.100 -0.602 0.000 1.084 548 R CB 0.380 30.134 30.300 -0.911 0.000 1.105 548 R HN 0.508 nan 8.270 nan 0.000 0.515 549 D N 0.100 120.578 120.400 0.131 0.000 3.060 549 D HA 0.124 4.741 4.640 -0.037 0.000 0.326 549 D C -0.912 175.538 176.300 0.250 0.000 1.253 549 D CA -0.263 53.829 54.000 0.155 0.000 0.737 549 D CB 0.235 41.111 40.800 0.127 0.000 1.260 549 D HN 0.020 nan 8.370 nan 0.000 0.542 550 I N 1.505 122.215 120.570 0.233 0.000 2.260 550 I HA 0.558 4.705 4.170 -0.037 0.000 0.297 550 I C 0.276 176.504 176.117 0.184 0.000 1.143 550 I CA -0.227 61.168 61.300 0.158 0.000 1.271 550 I CB 0.484 38.645 38.000 0.267 0.000 1.461 550 I HN 0.186 nan 8.210 nan 0.000 0.530 551 A N 4.402 127.278 122.820 0.093 0.000 2.594 551 A HA 0.487 4.785 4.320 -0.037 0.000 0.295 551 A C 0.441 178.083 177.584 0.097 0.000 1.071 551 A CA -0.489 51.605 52.037 0.097 0.000 0.685 551 A CB 1.504 20.323 19.000 -0.300 0.000 1.285 551 A HN 0.214 nan 8.150 nan 0.000 0.405 552 V N 1.590 121.605 119.914 0.169 0.000 2.568 552 V HA -0.175 3.923 4.120 -0.037 0.000 0.253 552 V C 2.565 178.677 176.094 0.030 0.000 1.072 552 V CA 2.430 64.792 62.300 0.102 0.000 1.084 552 V CB -0.674 31.243 31.823 0.156 0.000 0.676 552 V HN 0.905 nan 8.190 nan 0.000 0.469 553 R N 0.080 120.587 120.500 0.012 0.000 2.189 553 R HA -0.109 4.209 4.340 -0.037 0.000 0.223 553 R C 1.680 177.965 176.300 -0.027 0.000 1.092 553 R CA 1.302 57.372 56.100 -0.051 0.000 0.989 553 R CB -0.160 30.100 30.300 -0.067 0.000 0.876 553 R HN 0.543 nan 8.270 nan 0.000 0.457 554 N N 0.059 118.761 118.700 0.004 0.000 2.275 554 N HA 0.135 4.852 4.740 -0.037 0.000 0.236 554 N C -0.946 174.593 175.510 0.048 0.000 1.154 554 N CA -0.081 52.999 53.050 0.052 0.000 0.866 554 N CB 0.511 39.066 38.487 0.113 0.000 1.093 554 N HN 0.068 nan 8.380 nan 0.000 0.515 555 I N 1.567 122.142 120.570 0.009 0.000 2.545 555 I HA 0.329 4.476 4.170 -0.037 0.000 0.292 555 I C -0.699 175.386 176.117 -0.053 0.000 1.040 555 I CA -0.774 60.506 61.300 -0.033 0.000 1.068 555 I CB 2.148 40.114 38.000 -0.057 0.000 1.251 555 I HN -0.183 nan 8.210 nan 0.000 0.424 556 L N 5.944 127.115 121.223 -0.087 0.000 2.334 556 L HA 0.545 4.863 4.340 -0.037 0.000 0.272 556 L C -0.224 176.514 176.870 -0.220 0.000 1.020 556 L CA -0.892 53.901 54.840 -0.078 0.000 0.812 556 L CB 1.951 44.019 42.059 0.016 0.000 1.264 556 L HN 0.222 nan 8.230 nan 0.000 0.439 557 V N 2.349 122.162 119.914 -0.168 0.000 2.328 557 V HA 0.373 4.470 4.120 -0.037 0.000 0.278 557 V C 0.991 177.006 176.094 -0.132 0.000 1.021 557 V CA -0.202 61.907 62.300 -0.319 0.000 0.838 557 V CB 1.016 32.492 31.823 -0.578 0.000 0.999 557 V HN 1.004 nan 8.190 nan 0.000 0.447 558 A N 4.386 127.086 122.820 -0.201 0.000 1.935 558 A HA 0.288 4.586 4.320 -0.037 0.000 0.214 558 A C 1.094 178.724 177.584 0.077 0.000 1.178 558 A CA 1.128 53.175 52.037 0.018 0.000 0.640 558 A CB 0.086 19.024 19.000 -0.103 0.000 0.825 558 A HN 1.009 nan 8.150 nan 0.000 0.447 559 S N -3.586 112.026 115.700 -0.147 0.000 2.615 559 S HA 0.509 4.957 4.470 -0.037 0.000 0.269 559 S C -2.841 171.520 174.600 -0.397 0.000 1.161 559 S CA -0.690 57.375 58.200 -0.225 0.000 0.817 559 S CB 0.943 64.130 63.200 -0.022 0.000 1.131 559 S HN -0.113 nan 8.310 nan 0.000 0.467 560 P HA -0.004 nan 4.420 nan 0.000 0.220 560 P C 0.438 177.781 177.300 0.072 0.000 1.144 560 P CA 1.228 64.251 63.100 -0.127 0.000 0.800 560 P CB 0.013 31.717 31.700 0.007 0.000 0.772 561 E N -2.455 117.773 120.200 0.047 0.000 2.558 561 E HA 0.169 4.496 4.350 -0.037 0.000 0.205 561 E C -0.390 176.277 176.600 0.113 0.000 1.006 561 E CA -0.146 56.320 56.400 0.110 0.000 0.961 561 E CB 0.190 29.928 29.700 0.063 0.000 1.044 561 E HN 0.094 nan 8.360 nan 0.000 0.465 562 C N 1.196 120.525 119.300 0.048 0.000 2.516 562 C HA 0.508 4.946 4.460 -0.037 0.000 0.338 562 C C -0.539 174.370 174.990 -0.135 0.000 1.132 562 C CA -0.603 58.431 59.018 0.026 0.000 1.310 562 C CB 0.252 28.019 27.740 0.046 0.000 1.898 562 C HN 0.158 nan 8.230 nan 0.000 0.452 563 V N 3.787 123.607 119.914 -0.156 0.000 3.019 563 V HA 0.775 4.872 4.120 -0.037 0.000 0.317 563 V C -1.026 174.990 176.094 -0.130 0.000 1.094 563 V CA -0.636 61.494 62.300 -0.283 0.000 1.000 563 V CB 1.976 33.530 31.823 -0.448 0.000 1.060 563 V HN 0.794 nan 8.190 nan 0.000 0.443 564 K N 2.465 122.731 120.400 -0.224 0.000 2.541 564 K HA 0.496 4.793 4.320 -0.037 0.000 0.250 564 K C -1.292 175.240 176.600 -0.114 0.000 0.950 564 K CA -0.703 55.483 56.287 -0.170 0.000 0.805 564 K CB 2.584 34.837 32.500 -0.411 0.000 1.166 564 K HN 0.764 nan 8.250 nan 0.000 0.430 565 L N 2.222 123.413 121.223 -0.053 0.000 2.499 565 L HA 0.187 4.504 4.340 -0.037 0.000 0.273 565 L C 0.640 177.519 176.870 0.015 0.000 1.195 565 L CA 0.732 55.536 54.840 -0.060 0.000 0.882 565 L CB 0.520 42.498 42.059 -0.135 0.000 1.133 565 L HN 0.786 nan 8.230 nan 0.000 0.483 566 G N 3.073 111.914 108.800 0.068 0.000 2.651 566 G HA2 0.219 4.156 3.960 -0.037 0.000 0.260 566 G HA3 0.219 4.156 3.960 -0.037 0.000 0.260 566 G C 0.156 175.213 174.900 0.263 0.000 1.216 566 G CA 0.220 45.417 45.100 0.162 0.000 0.913 566 G HN 0.827 nan 8.290 nan 0.000 0.535 567 D N -0.431 120.102 120.400 0.222 0.000 2.191 567 D HA -0.040 4.577 4.640 -0.037 0.000 0.221 567 D C 1.260 177.618 176.300 0.098 0.000 1.006 567 D CA -0.137 53.961 54.000 0.163 0.000 0.910 567 D CB -1.000 39.879 40.800 0.131 0.000 1.031 567 D HN 0.298 nan 8.370 nan 0.000 0.447 568 F N 1.834 121.789 119.950 0.009 0.000 2.484 568 F HA 0.133 4.636 4.527 -0.040 0.000 0.387 568 F C 1.601 177.268 175.800 -0.222 0.000 0.994 568 F CA 1.939 59.896 58.000 -0.071 0.000 1.223 568 F CB 0.282 39.264 39.000 -0.031 0.000 0.917 568 F HN 0.475 nan 8.300 nan 0.000 0.572 569 G N 3.949 111.936 108.800 -1.354 0.000 2.179 569 G HA2 -0.263 3.675 3.960 -0.037 0.000 0.260 569 G HA3 -0.263 3.675 3.960 -0.037 0.000 0.260 569 G C -0.421 173.855 174.900 -1.041 0.000 0.977 569 G CA 0.095 44.472 45.100 -1.205 0.000 0.641 569 G HN 0.832 nan 8.290 nan 0.000 0.533 586 R N 0.875 121.410 120.500 0.058 0.000 2.670 586 R HA -0.111 4.207 4.340 -0.037 0.000 0.240 586 R C -0.689 175.652 176.300 0.069 0.000 0.829 586 R CA 0.210 56.348 56.100 0.063 0.000 0.606 586 R CB -2.331 28.009 30.300 0.067 0.000 1.372 586 R HN 0.507 nan 8.270 nan 0.000 0.525 587 L N 3.354 124.615 121.223 0.063 0.000 2.399 587 L HA 0.448 4.766 4.340 -0.037 0.000 0.266 587 L C -1.288 175.646 176.870 0.107 0.000 1.114 587 L CA -1.769 53.113 54.840 0.069 0.000 0.804 587 L CB 0.422 42.520 42.059 0.065 0.000 1.146 587 L HN 0.225 nan 8.230 nan 0.000 0.451 588 P HA 0.131 nan 4.420 nan 0.000 0.225 588 P C 0.960 178.496 177.300 0.394 0.000 1.813 588 P CA -0.248 62.993 63.100 0.236 0.000 1.013 588 P CB 0.147 31.853 31.700 0.009 0.000 1.961 589 I N 1.265 121.990 120.570 0.258 0.000 2.143 589 I HA -0.289 3.859 4.170 -0.037 0.000 0.245 589 I C 1.847 178.067 176.117 0.171 0.000 1.068 589 I CA 1.854 63.248 61.300 0.156 0.000 1.326 589 I CB -1.100 36.932 38.000 0.054 0.000 1.028 589 I HN 0.254 nan 8.210 nan 0.000 0.412 590 K N -0.991 119.546 120.400 0.228 0.000 2.442 590 K HA -0.132 4.165 4.320 -0.037 0.000 0.198 590 K C 1.768 178.395 176.600 0.044 0.000 1.042 590 K CA 0.766 57.069 56.287 0.027 0.000 0.958 590 K CB -0.035 32.340 32.500 -0.210 0.000 0.766 590 K HN 0.464 nan 8.250 nan 0.000 0.474 591 W N 0.196 121.610 121.300 0.190 0.000 3.220 591 W HA 0.250 4.889 4.660 -0.036 0.000 0.328 591 W C 0.190 176.918 176.519 0.348 0.000 1.205 591 W CA -0.443 57.069 57.345 0.278 0.000 1.773 591 W CB 0.192 29.810 29.460 0.264 0.000 1.086 591 W HN 0.011 nan 8.180 nan 0.000 0.622 592 M N 0.734 120.566 119.600 0.387 0.000 2.367 592 M HA 0.130 4.587 4.480 -0.037 0.000 0.339 592 M C 0.989 177.026 176.300 -0.439 0.000 1.177 592 M CA -0.130 55.241 55.300 0.119 0.000 1.068 592 M CB 1.593 34.259 32.600 0.110 0.000 1.602 592 M HN -0.277 nan 8.290 nan 0.000 0.457 593 S N 1.767 116.941 115.700 -0.876 0.000 2.584 593 S HA 0.199 4.647 4.470 -0.037 0.000 0.270 593 S C -2.168 171.806 174.600 -1.043 0.000 1.346 593 S CA -1.017 56.211 58.200 -1.621 0.000 1.018 593 S CB 0.222 62.867 63.200 -0.926 0.000 0.899 593 S HN 0.462 nan 8.310 nan 0.000 0.542 594 P HA -0.218 nan 4.420 nan 0.000 0.216 594 P C 1.741 178.693 177.300 -0.581 0.000 1.154 594 P CA 1.658 64.345 63.100 -0.688 0.000 0.865 594 P CB -0.076 31.192 31.700 -0.720 0.000 0.789 595 E N -0.456 119.426 120.200 -0.530 0.000 2.150 595 E HA -0.119 4.209 4.350 -0.037 0.000 0.193 595 E C 1.697 178.135 176.600 -0.269 0.000 0.985 595 E CA 1.488 57.706 56.400 -0.304 0.000 0.814 595 E CB -1.208 28.410 29.700 -0.136 0.000 0.752 595 E HN 0.171 nan 8.360 nan 0.000 0.466 596 S N 1.249 116.751 115.700 -0.330 0.000 2.355 596 S HA -0.024 4.423 4.470 -0.037 0.000 0.222 596 S C 2.160 176.664 174.600 -0.159 0.000 1.031 596 S CA 1.128 59.215 58.200 -0.188 0.000 0.993 596 S CB -0.248 62.840 63.200 -0.186 0.000 0.859 596 S HN 0.232 nan 8.310 nan 0.000 0.453 597 I N 1.841 122.253 120.570 -0.262 0.000 2.202 597 I HA -0.175 3.972 4.170 -0.037 0.000 0.242 597 I C 2.030 177.963 176.117 -0.306 0.000 1.091 597 I CA 1.160 62.320 61.300 -0.233 0.000 1.368 597 I CB -0.403 37.441 38.000 -0.260 0.000 1.058 597 I HN 0.302 nan 8.210 nan 0.000 0.410 598 N N -0.012 118.361 118.700 -0.545 0.000 2.207 598 N HA -0.051 4.667 4.740 -0.037 0.000 0.182 598 N C 0.972 176.025 175.510 -0.761 0.000 1.020 598 N CA 1.151 53.678 53.050 -0.872 0.000 0.858 598 N CB 0.118 37.698 38.487 -1.511 0.000 0.991 598 N HN 0.239 nan 8.380 nan 0.000 0.427 599 F N -0.711 119.202 119.950 -0.062 0.000 2.781 599 F HA 0.438 4.942 4.527 -0.038 0.000 0.322 599 F C 0.167 175.954 175.800 -0.022 0.000 1.108 599 F CA -0.633 57.342 58.000 -0.041 0.000 1.179 599 F CB 0.583 39.553 39.000 -0.049 0.000 1.072 599 F HN -0.297 nan 8.300 nan 0.000 0.545 600 R N 0.821 121.367 120.500 0.076 0.000 3.863 600 R HA -0.178 4.140 4.340 -0.037 0.000 0.313 600 R C -0.325 176.053 176.300 0.130 0.000 1.202 600 R CA 0.415 56.571 56.100 0.093 0.000 0.852 600 R CB -1.847 28.500 30.300 0.078 0.000 1.292 600 R HN 0.335 nan 8.270 nan 0.000 0.519 601 R N 0.556 121.128 120.500 0.119 0.000 2.401 601 R HA 0.239 4.557 4.340 -0.037 0.000 0.299 601 R C -0.307 176.035 176.300 0.070 0.000 1.064 601 R CA 0.340 56.497 56.100 0.094 0.000 1.000 601 R CB 0.288 30.634 30.300 0.075 0.000 0.973 601 R HN -0.018 nan 8.270 nan 0.000 0.438 602 F N 1.807 121.761 119.950 0.006 0.000 2.553 602 F HA 0.188 4.693 4.527 -0.038 0.000 0.335 602 F C 0.277 176.088 175.800 0.018 0.000 1.148 602 F CA -0.240 57.766 58.000 0.009 0.000 0.963 602 F CB 1.656 40.657 39.000 0.000 0.000 1.217 602 F HN 0.534 nan 8.300 nan 0.000 0.441 603 T N -0.802 113.793 114.554 0.068 0.000 2.724 603 T HA 0.304 4.631 4.350 -0.037 0.000 0.274 603 T C 0.926 175.705 174.700 0.131 0.000 0.984 603 T CA -0.301 61.855 62.100 0.092 0.000 1.024 603 T CB 1.454 70.332 68.868 0.018 0.000 1.320 603 T HN 0.268 nan 8.240 nan 0.000 0.555 604 T N 0.931 115.556 114.554 0.119 0.000 2.746 604 T HA 0.029 4.357 4.350 -0.037 0.000 0.267 604 T C 2.293 177.061 174.700 0.114 0.000 1.039 604 T CA 1.558 63.764 62.100 0.178 0.000 1.142 604 T CB -0.930 68.030 68.868 0.153 0.000 0.866 604 T HN 0.769 nan 8.240 nan 0.000 0.444 605 A N 1.118 123.948 122.820 0.018 0.000 1.972 605 A HA -0.058 4.239 4.320 -0.037 0.000 0.219 605 A C 2.553 180.129 177.584 -0.013 0.000 1.169 605 A CA 1.729 53.749 52.037 -0.029 0.000 0.635 605 A CB -0.634 18.346 19.000 -0.033 0.000 0.810 605 A HN 0.445 nan 8.150 nan 0.000 0.446 606 S N 0.046 115.684 115.700 -0.103 0.000 2.383 606 S HA -0.115 4.332 4.470 -0.037 0.000 0.227 606 S C 1.546 176.108 174.600 -0.062 0.000 1.026 606 S CA 1.199 59.221 58.200 -0.298 0.000 0.981 606 S CB -0.326 62.317 63.200 -0.927 0.000 0.818 606 S HN 0.579 nan 8.310 nan 0.000 0.472 607 D N 1.250 121.757 120.400 0.178 0.000 2.144 607 D HA -0.040 4.577 4.640 -0.037 0.000 0.200 607 D C 1.996 178.616 176.300 0.534 0.000 0.978 607 D CA 0.578 54.885 54.000 0.512 0.000 0.833 607 D CB -0.384 40.789 40.800 0.622 0.000 0.961 607 D HN 0.158 nan 8.370 nan 0.000 0.470 608 V N 0.854 120.866 119.914 0.164 0.000 2.287 608 V HA -0.225 3.873 4.120 -0.037 0.000 0.248 608 V C 2.206 178.425 176.094 0.207 0.000 1.053 608 V CA 1.500 63.726 62.300 -0.123 0.000 1.027 608 V CB -0.537 31.036 31.823 -0.417 0.000 0.646 608 V HN 0.409 nan 8.190 nan 0.000 0.447 609 W N 0.321 121.682 121.300 0.101 0.000 2.333 609 W HA -0.274 4.363 4.660 -0.039 0.000 0.316 609 W C 2.500 179.245 176.519 0.376 0.000 1.215 609 W CA 2.593 60.086 57.345 0.246 0.000 1.278 609 W CB -0.481 29.078 29.460 0.164 0.000 1.154 609 W HN 0.286 nan 8.180 nan 0.000 0.486 610 M N -0.196 119.843 119.600 0.732 0.000 2.117 610 M HA -0.238 4.219 4.480 -0.037 0.000 0.262 610 M C 2.380 179.024 176.300 0.573 0.000 1.065 610 M CA 2.161 57.884 55.300 0.704 0.000 1.114 610 M CB -0.923 32.082 32.600 0.674 0.000 1.361 610 M HN -0.029 nan 8.290 nan 0.000 0.408 611 F N 1.012 121.208 119.950 0.410 0.000 2.126 611 F HA -0.144 4.361 4.527 -0.037 0.000 0.299 611 F C 2.107 178.047 175.800 0.232 0.000 1.096 611 F CA 1.690 59.891 58.000 0.335 0.000 1.255 611 F CB -0.644 38.623 39.000 0.445 0.000 0.997 611 F HN 0.179 nan 8.300 nan 0.000 0.479 612 A N 0.018 122.807 122.820 -0.052 0.000 1.930 612 A HA -0.092 4.205 4.320 -0.037 0.000 0.217 612 A C 2.285 179.923 177.584 0.089 0.000 1.175 612 A CA 1.819 53.667 52.037 -0.315 0.000 0.627 612 A CB -1.385 17.147 19.000 -0.779 0.000 0.815 612 A HN 0.287 nan 8.150 nan 0.000 0.443 613 V N -0.858 119.303 119.914 0.412 0.000 2.287 613 V HA -0.344 3.754 4.120 -0.037 0.000 0.248 613 V C 2.674 178.983 176.094 0.358 0.000 1.053 613 V CA 1.968 64.515 62.300 0.412 0.000 1.027 613 V CB -1.438 30.575 31.823 0.318 0.000 0.646 613 V HN 0.787 nan 8.190 nan 0.000 0.447 614 C N -0.095 119.387 119.300 0.303 0.000 2.413 614 C HA -0.215 4.222 4.460 -0.037 0.000 0.277 614 C C 2.852 177.883 174.990 0.068 0.000 1.265 614 C CA 1.611 60.770 59.018 0.236 0.000 1.752 614 C CB -0.927 26.926 27.740 0.188 0.000 1.998 614 C HN 0.563 nan 8.230 nan 0.000 0.489 615 M N -1.258 118.255 119.600 -0.146 0.000 2.117 615 M HA -0.151 4.306 4.480 -0.037 0.000 0.262 615 M C 2.102 178.415 176.300 0.022 0.000 1.065 615 M CA 2.205 57.404 55.300 -0.168 0.000 1.114 615 M CB -0.696 31.690 32.600 -0.357 0.000 1.361 615 M HN 0.724 nan 8.290 nan 0.000 0.408 616 W N 1.902 123.196 121.300 -0.010 0.000 2.338 616 W HA -0.210 4.427 4.660 -0.039 0.000 0.304 616 W C 1.993 178.530 176.519 0.029 0.000 1.212 616 W CA 1.878 59.264 57.345 0.067 0.000 1.264 616 W CB -0.073 29.509 29.460 0.204 0.000 1.142 616 W HN 0.216 nan 8.180 nan 0.000 0.512 617 E N 0.101 120.501 120.200 0.333 0.000 2.077 617 E HA -0.257 4.071 4.350 -0.037 0.000 0.193 617 E C 2.093 178.665 176.600 -0.047 0.000 0.989 617 E CA 1.840 58.339 56.400 0.165 0.000 0.800 617 E CB -0.518 29.373 29.700 0.319 0.000 0.746 617 E HN 0.390 nan 8.360 nan 0.000 0.452 618 I N 0.950 121.502 120.570 -0.030 0.000 2.179 618 I HA -0.246 3.902 4.170 -0.037 0.000 0.242 618 I C 2.135 178.063 176.117 -0.314 0.000 1.088 618 I CA 0.769 62.018 61.300 -0.084 0.000 1.357 618 I CB -0.154 37.845 38.000 -0.002 0.000 1.051 618 I HN 0.161 nan 8.210 nan 0.000 0.409 619 L N 0.053 121.072 121.223 -0.341 0.000 2.376 619 L HA -0.058 4.259 4.340 -0.037 0.000 0.219 619 L C 1.963 178.459 176.870 -0.623 0.000 1.133 619 L CA 1.421 55.975 54.840 -0.477 0.000 0.816 619 L CB -0.934 40.941 42.059 -0.307 0.000 0.933 619 L HN 0.204 nan 8.230 nan 0.000 0.449 620 S N -1.015 114.317 115.700 -0.613 0.000 2.597 620 S HA 0.149 4.596 4.470 -0.037 0.000 0.224 620 S C 0.443 174.929 174.600 -0.190 0.000 0.955 620 S CA -0.487 57.404 58.200 -0.516 0.000 0.933 620 S CB -0.173 62.486 63.200 -0.902 0.000 0.788 620 S HN 0.364 nan 8.310 nan 0.000 0.488 621 F N 0.918 120.795 119.950 -0.122 0.000 3.074 621 F HA -0.244 4.261 4.527 -0.037 0.000 0.289 621 F C 1.251 177.044 175.800 -0.013 0.000 0.863 621 F CA 0.506 58.480 58.000 -0.043 0.000 1.121 621 F CB -1.954 37.014 39.000 -0.052 0.000 1.169 621 F HN 0.396 nan 8.300 nan 0.000 0.570 622 G N -0.362 108.485 108.800 0.079 0.000 2.132 622 G HA2 -0.296 3.641 3.960 -0.037 0.000 0.234 622 G HA3 -0.296 3.641 3.960 -0.037 0.000 0.234 622 G C 0.321 175.303 174.900 0.135 0.000 0.989 622 G CA -0.068 45.107 45.100 0.125 0.000 0.676 622 G HN 0.485 nan 8.290 nan 0.000 0.522 623 K N 0.158 120.609 120.400 0.085 0.000 2.380 623 K HA 0.267 4.565 4.320 -0.037 0.000 0.267 623 K C 0.699 177.515 176.600 0.360 0.000 0.990 623 K CA -0.114 56.267 56.287 0.158 0.000 0.946 623 K CB 0.593 33.171 32.500 0.131 0.000 0.937 623 K HN 0.410 nan 8.250 nan 0.000 0.491 624 Q N 3.383 123.401 119.800 0.364 0.000 2.286 624 Q HA 0.143 4.461 4.340 -0.037 0.000 0.257 624 Q C -2.198 173.954 176.000 0.253 0.000 0.941 624 Q CA -1.967 54.011 55.803 0.291 0.000 0.912 624 Q CB 0.835 29.720 28.738 0.244 0.000 1.192 624 Q HN 0.256 nan 8.270 nan 0.000 0.410 625 P HA -0.070 nan 4.420 nan 0.000 0.268 625 P C -0.732 176.050 177.300 -0.863 0.000 1.204 625 P CA 0.283 62.861 63.100 -0.870 0.000 0.768 625 P CB 0.102 31.156 31.700 -1.076 0.000 0.842 626 F N 0.428 119.582 119.950 -1.327 0.000 3.090 626 F HA -0.233 4.272 4.527 -0.038 0.000 0.282 626 F C 1.282 176.289 175.800 -1.322 0.000 0.923 626 F CA 0.578 57.398 58.000 -1.967 0.000 0.977 626 F CB -2.952 35.333 39.000 -1.191 0.000 0.954 626 F HN 0.296 nan 8.300 nan 0.000 0.695 627 F N -1.291 118.355 119.950 -0.506 0.000 2.333 627 F HA -0.043 4.461 4.527 -0.038 0.000 0.300 627 F C 1.850 177.669 175.800 0.033 0.000 1.083 627 F CA 0.744 58.699 58.000 -0.074 0.000 1.395 627 F CB -1.319 37.772 39.000 0.151 0.000 1.056 627 F HN 0.237 nan 8.300 nan 0.000 0.529 628 W N 1.180 122.229 121.300 -0.420 0.000 3.256 628 W HA 0.509 5.147 4.660 -0.038 0.000 0.269 628 W C -0.496 175.978 176.519 -0.074 0.000 1.310 628 W CA -0.666 56.565 57.345 -0.190 0.000 1.673 628 W CB -0.722 28.527 29.460 -0.352 0.000 1.115 628 W HN -0.113 nan 8.180 nan 0.000 0.686 629 L N 0.723 121.693 121.223 -0.422 0.000 2.286 629 L HA 0.478 4.795 4.340 -0.037 0.000 0.265 629 L C 0.318 177.094 176.870 -0.157 0.000 1.012 629 L CA -1.228 53.453 54.840 -0.264 0.000 0.818 629 L CB 1.670 43.481 42.059 -0.414 0.000 1.337 629 L HN -0.177 nan 8.230 nan 0.000 0.438 630 E N 0.024 120.158 120.200 -0.110 0.000 2.283 630 E HA 0.147 4.475 4.350 -0.037 0.000 0.271 630 E C 0.078 176.612 176.600 -0.111 0.000 1.031 630 E CA -0.561 55.796 56.400 -0.072 0.000 0.868 630 E CB 1.235 30.911 29.700 -0.040 0.000 1.094 630 E HN 0.462 nan 8.360 nan 0.000 0.401 631 N N 2.055 120.711 118.700 -0.072 0.000 2.094 631 N HA -0.234 4.484 4.740 -0.037 0.000 0.191 631 N C 1.528 176.975 175.510 -0.106 0.000 1.023 631 N CA 1.476 54.478 53.050 -0.079 0.000 0.857 631 N CB -0.167 38.307 38.487 -0.021 0.000 1.013 631 N HN 0.487 nan 8.380 nan 0.000 0.426 632 K N 0.270 120.621 120.400 -0.082 0.000 2.280 632 K HA -0.091 4.207 4.320 -0.037 0.000 0.202 632 K C 0.367 176.898 176.600 -0.115 0.000 1.047 632 K CA 1.404 57.640 56.287 -0.085 0.000 0.942 632 K CB 0.027 32.493 32.500 -0.057 0.000 0.739 632 K HN 0.109 nan 8.250 nan 0.000 0.457 633 D N 1.074 121.390 120.400 -0.140 0.000 2.333 633 D HA -0.027 4.590 4.640 -0.037 0.000 0.208 633 D C 2.004 178.153 176.300 -0.252 0.000 0.984 633 D CA 0.425 54.328 54.000 -0.162 0.000 0.873 633 D CB 0.250 40.964 40.800 -0.144 0.000 0.935 633 D HN 0.062 nan 8.370 nan 0.000 0.521 634 V N 1.609 121.327 119.914 -0.327 0.000 2.233 634 V HA -0.255 3.842 4.120 -0.037 0.000 0.247 634 V C 2.511 178.372 176.094 -0.388 0.000 1.050 634 V CA 1.228 63.226 62.300 -0.502 0.000 1.010 634 V CB -0.398 31.113 31.823 -0.519 0.000 0.637 634 V HN 0.115 nan 8.190 nan 0.000 0.444 635 I N 1.236 121.644 120.570 -0.271 0.000 2.194 635 I HA -0.198 3.949 4.170 -0.037 0.000 0.246 635 I C 2.284 178.303 176.117 -0.164 0.000 1.093 635 I CA 2.019 63.191 61.300 -0.213 0.000 1.355 635 I CB -1.034 36.853 38.000 -0.188 0.000 1.046 635 I HN 0.257 nan 8.210 nan 0.000 0.413 636 G N -0.606 108.103 108.800 -0.152 0.000 2.418 636 G HA2 -0.191 3.747 3.960 -0.037 0.000 0.217 636 G HA3 -0.191 3.747 3.960 -0.037 0.000 0.217 636 G C 1.729 176.564 174.900 -0.107 0.000 1.158 636 G CA 1.029 46.063 45.100 -0.111 0.000 0.771 636 G HN 0.362 nan 8.290 nan 0.000 0.545 637 V N 1.052 120.874 119.914 -0.152 0.000 2.287 637 V HA -0.167 3.930 4.120 -0.037 0.000 0.248 637 V C 2.962 179.000 176.094 -0.093 0.000 1.053 637 V CA 1.658 63.879 62.300 -0.132 0.000 1.027 637 V CB -0.459 31.231 31.823 -0.221 0.000 0.646 637 V HN 0.364 nan 8.190 nan 0.000 0.447 638 L N -0.456 120.691 121.223 -0.126 0.000 2.012 638 L HA -0.190 4.128 4.340 -0.037 0.000 0.210 638 L C 2.686 179.591 176.870 0.059 0.000 1.073 638 L CA 1.576 56.420 54.840 0.006 0.000 0.748 638 L CB -0.786 41.268 42.059 -0.008 0.000 0.891 638 L HN 0.355 nan 8.230 nan 0.000 0.431 639 E N 0.328 120.527 120.200 -0.001 0.000 2.265 639 E HA -0.215 4.113 4.350 -0.037 0.000 0.196 639 E C 2.009 178.555 176.600 -0.090 0.000 0.996 639 E CA 0.970 57.342 56.400 -0.047 0.000 0.832 639 E CB -0.059 29.610 29.700 -0.051 0.000 0.756 639 E HN 0.413 nan 8.360 nan 0.000 0.491 640 K N -0.664 119.706 120.400 -0.050 0.000 2.432 640 K HA -0.029 4.269 4.320 -0.037 0.000 0.196 640 K C 1.031 177.622 176.600 -0.015 0.000 1.038 640 K CA 0.621 56.886 56.287 -0.037 0.000 0.986 640 K CB 0.204 32.690 32.500 -0.023 0.000 0.782 640 K HN 0.251 nan 8.250 nan 0.000 0.485 641 G N 1.261 110.068 108.800 0.013 0.000 2.157 641 G HA2 -0.196 3.742 3.960 -0.037 0.000 0.248 641 G HA3 -0.196 3.742 3.960 -0.037 0.000 0.248 641 G C -0.541 174.403 174.900 0.074 0.000 0.979 641 G CA 0.083 45.213 45.100 0.051 0.000 0.650 641 G HN 0.281 nan 8.290 nan 0.000 0.529 642 D N 0.367 120.807 120.400 0.067 0.000 2.264 642 D HA 0.719 5.337 4.640 -0.037 0.000 0.249 642 D C 0.866 177.230 176.300 0.107 0.000 1.070 642 D CA 0.099 54.151 54.000 0.086 0.000 0.912 642 D CB 0.829 41.676 40.800 0.079 0.000 1.193 642 D HN 0.184 nan 8.370 nan 0.000 0.427 643 R N 0.615 121.182 120.500 0.111 0.000 2.764 643 R HA 0.408 4.726 4.340 -0.037 0.000 0.270 643 R C -0.599 175.665 176.300 -0.060 0.000 1.014 643 R CA -0.929 55.162 56.100 -0.015 0.000 0.904 643 R CB 0.621 30.916 30.300 -0.008 0.000 1.236 643 R HN 0.338 nan 8.270 nan 0.000 0.466 644 L N 3.822 124.733 121.223 -0.519 0.000 2.578 644 L HA 0.081 4.399 4.340 -0.037 0.000 0.279 644 L C -1.571 175.315 176.870 0.028 0.000 1.227 644 L CA -0.754 53.708 54.840 -0.630 0.000 0.900 644 L CB -0.096 41.060 42.059 -1.504 0.000 1.144 644 L HN 0.248 nan 8.230 nan 0.000 0.496 645 P HA 0.107 nan 4.420 nan 0.000 0.278 645 P C -1.085 176.291 177.300 0.126 0.000 1.258 645 P CA -0.824 62.362 63.100 0.143 0.000 0.811 645 P CB 0.777 32.487 31.700 0.017 0.000 1.063 646 K N 1.885 121.987 120.400 -0.497 0.000 2.416 646 K HA 0.201 4.499 4.320 -0.037 0.000 0.283 646 K C -2.086 174.384 176.600 -0.217 0.000 1.037 646 K CA -1.341 54.516 56.287 -0.718 0.000 0.995 646 K CB -0.606 31.275 32.500 -1.031 0.000 0.938 646 K HN 0.286 nan 8.250 nan 0.000 0.475 647 P HA -0.011 nan 4.420 nan 0.000 0.268 647 P C -0.224 176.987 177.300 -0.148 0.000 1.205 647 P CA -0.141 62.828 63.100 -0.218 0.000 0.771 647 P CB 0.787 32.248 31.700 -0.398 0.000 0.858 648 D N 2.125 122.467 120.400 -0.098 0.000 2.157 648 D HA -0.199 4.418 4.640 -0.037 0.000 0.191 648 D C 1.187 177.459 176.300 -0.047 0.000 1.004 648 D CA 1.641 55.606 54.000 -0.057 0.000 0.854 648 D CB -0.183 40.605 40.800 -0.021 0.000 0.936 648 D HN 0.299 nan 8.370 nan 0.000 0.446 649 L N -0.215 120.985 121.223 -0.039 0.000 2.592 649 L HA 0.170 4.487 4.340 -0.037 0.000 0.227 649 L C 0.598 177.429 176.870 -0.065 0.000 1.127 649 L CA -0.457 54.367 54.840 -0.026 0.000 0.884 649 L CB 0.088 42.169 42.059 0.037 0.000 1.065 649 L HN 0.215 nan 8.230 nan 0.000 0.457 650 C N 2.632 121.877 119.300 -0.091 0.000 2.627 650 C HA 0.256 4.694 4.460 -0.037 0.000 0.404 650 C C -1.801 173.172 174.990 -0.029 0.000 1.340 650 C CA -1.423 57.554 59.018 -0.069 0.000 1.758 650 C CB 0.069 27.772 27.740 -0.062 0.000 2.501 650 C HN 0.057 nan 8.230 nan 0.000 0.588 651 P HA 0.150 nan 4.420 nan 0.000 0.265 651 P C -1.944 175.380 177.300 0.040 0.000 1.193 651 P CA -0.712 62.391 63.100 0.005 0.000 0.765 651 P CB 0.281 31.982 31.700 0.001 0.000 0.823 652 P HA -0.206 nan 4.420 nan 0.000 0.217 652 P C 1.522 178.875 177.300 0.089 0.000 1.151 652 P CA 0.986 64.138 63.100 0.086 0.000 0.849 652 P CB -0.096 31.637 31.700 0.055 0.000 0.787 653 V N -0.761 119.180 119.914 0.046 0.000 2.407 653 V HA -0.202 3.895 4.120 -0.037 0.000 0.248 653 V C 2.089 178.194 176.094 0.018 0.000 1.055 653 V CA 1.669 63.984 62.300 0.025 0.000 1.049 653 V CB -1.014 30.816 31.823 0.012 0.000 0.662 653 V HN -0.017 nan 8.190 nan 0.000 0.455 654 L N -0.769 120.474 121.223 0.032 0.000 2.109 654 L HA -0.048 4.269 4.340 -0.037 0.000 0.207 654 L C 2.217 179.100 176.870 0.021 0.000 1.086 654 L CA 2.204 57.053 54.840 0.015 0.000 0.760 654 L CB -1.102 40.967 42.059 0.016 0.000 0.910 654 L HN 0.513 nan 8.230 nan 0.000 0.437 655 Y N 0.367 120.633 120.300 -0.056 0.000 2.165 655 Y HA -0.262 4.265 4.550 -0.038 0.000 0.286 655 Y C 2.457 178.307 175.900 -0.084 0.000 1.155 655 Y CA 2.201 60.270 58.100 -0.051 0.000 1.164 655 Y CB -0.819 37.649 38.460 0.014 0.000 0.978 655 Y HN 0.224 nan 8.280 nan 0.000 0.513 656 T N 0.866 115.366 114.554 -0.090 0.000 2.720 656 T HA -0.210 4.117 4.350 -0.037 0.000 0.268 656 T C 1.851 176.413 174.700 -0.229 0.000 1.037 656 T CA 1.445 63.444 62.100 -0.168 0.000 1.144 656 T CB -0.652 68.182 68.868 -0.057 0.000 0.864 656 T HN 0.167 nan 8.240 nan 0.000 0.444 657 L N 0.876 121.989 121.223 -0.183 0.000 1.990 657 L HA -0.048 4.270 4.340 -0.037 0.000 0.213 657 L C 2.466 179.107 176.870 -0.383 0.000 1.072 657 L CA 1.777 56.493 54.840 -0.206 0.000 0.755 657 L CB -0.885 41.102 42.059 -0.121 0.000 0.889 657 L HN 0.317 nan 8.230 nan 0.000 0.432 658 M N -1.868 117.419 119.600 -0.521 0.000 2.106 658 M HA -0.259 4.198 4.480 -0.037 0.000 0.259 658 M C 2.067 177.602 176.300 -1.276 0.000 1.068 658 M CA 2.262 56.953 55.300 -1.015 0.000 1.100 658 M CB -0.719 31.264 32.600 -1.029 0.000 1.351 658 M HN 0.236 nan 8.290 nan 0.000 0.404 659 T N -0.031 114.019 114.554 -0.840 0.000 2.759 659 T HA -0.110 4.218 4.350 -0.037 0.000 0.269 659 T C 1.858 176.375 174.700 -0.306 0.000 1.042 659 T CA 1.067 62.880 62.100 -0.478 0.000 1.140 659 T CB -0.173 68.441 68.868 -0.425 0.000 0.864 659 T HN 0.324 nan 8.240 nan 0.000 0.455 660 R N 0.290 120.604 120.500 -0.310 0.000 2.090 660 R HA 0.012 4.330 4.340 -0.037 0.000 0.228 660 R C 2.655 178.831 176.300 -0.205 0.000 1.110 660 R CA 0.965 56.951 56.100 -0.191 0.000 0.973 660 R CB -0.933 29.274 30.300 -0.155 0.000 0.869 660 R HN 0.411 nan 8.270 nan 0.000 0.440 661 C N -0.615 118.459 119.300 -0.377 0.000 2.419 661 C HA -0.060 4.377 4.460 -0.037 0.000 0.283 661 C C 1.459 176.277 174.990 -0.287 0.000 1.373 661 C CA -0.034 58.764 59.018 -0.367 0.000 1.781 661 C CB -0.852 26.576 27.740 -0.520 0.000 1.886 661 C HN 0.548 nan 8.230 nan 0.000 0.520 662 W N 1.220 122.299 121.300 -0.368 0.000 3.305 662 W HA 0.286 4.923 4.660 -0.038 0.000 0.392 662 W C -0.182 176.289 176.519 -0.080 0.000 1.121 662 W CA -0.996 55.971 57.345 -0.629 0.000 1.909 662 W CB -1.160 27.777 29.460 -0.872 0.000 1.065 662 W HN 0.287 nan 8.180 nan 0.000 0.714 663 D N 0.146 120.667 120.400 0.202 0.000 2.458 663 D HA -0.120 4.497 4.640 -0.037 0.000 0.243 663 D C 1.036 177.568 176.300 0.386 0.000 1.146 663 D CA 0.280 54.426 54.000 0.243 0.000 0.877 663 D CB 0.884 41.763 40.800 0.132 0.000 1.176 663 D HN 0.082 nan 8.370 nan 0.000 0.461 664 Y N 1.921 122.378 120.300 0.263 0.000 2.151 664 Y HA -0.247 4.281 4.550 -0.037 0.000 0.284 664 Y C 0.891 176.870 175.900 0.133 0.000 1.166 664 Y CA 1.337 59.565 58.100 0.214 0.000 1.163 664 Y CB 0.129 38.665 38.460 0.128 0.000 0.974 664 Y HN 0.306 nan 8.280 nan 0.000 0.511 665 D N 1.046 121.581 120.400 0.224 0.000 2.338 665 D HA 0.044 4.661 4.640 -0.037 0.000 0.255 665 D C -1.752 174.582 176.300 0.057 0.000 1.237 665 D CA -2.270 51.798 54.000 0.113 0.000 0.883 665 D CB 1.104 41.985 40.800 0.136 0.000 1.087 665 D HN 0.136 nan 8.370 nan 0.000 0.485 666 P HA -0.119 nan 4.420 nan 0.000 0.219 666 P C 0.994 178.296 177.300 0.002 0.000 1.146 666 P CA 0.711 63.810 63.100 -0.002 0.000 0.808 666 P CB 0.200 31.872 31.700 -0.046 0.000 0.779 667 S N -0.154 115.550 115.700 0.007 0.000 2.447 667 S HA -0.108 4.340 4.470 -0.037 0.000 0.233 667 S C 1.363 175.966 174.600 0.005 0.000 1.006 667 S CA 1.304 59.507 58.200 0.004 0.000 0.957 667 S CB -0.741 62.465 63.200 0.009 0.000 0.773 667 S HN 0.167 nan 8.310 nan 0.000 0.507 668 D N 0.866 121.277 120.400 0.019 0.000 2.354 668 D HA 0.130 4.747 4.640 -0.037 0.000 0.209 668 D C 0.594 176.894 176.300 -0.001 0.000 1.015 668 D CA 0.165 54.175 54.000 0.016 0.000 0.867 668 D CB 0.106 40.929 40.800 0.037 0.000 0.933 668 D HN 0.306 nan 8.370 nan 0.000 0.520 669 R N 1.365 121.862 120.500 -0.004 0.000 2.543 669 R HA 0.241 4.559 4.340 -0.037 0.000 0.277 669 R C -2.168 174.085 176.300 -0.079 0.000 1.074 669 R CA -1.260 54.817 56.100 -0.039 0.000 1.076 669 R CB 0.110 30.396 30.300 -0.024 0.000 0.993 669 R HN -0.019 nan 8.270 nan 0.000 0.459 670 P HA 0.001 nan 4.420 nan 0.000 0.269 670 P C -0.473 176.720 177.300 -0.179 0.000 1.217 670 P CA 0.035 63.062 63.100 -0.121 0.000 0.783 670 P CB 0.582 32.207 31.700 -0.125 0.000 0.898 671 R N 0.757 121.176 120.500 -0.136 0.000 2.543 671 R HA 0.238 4.556 4.340 -0.037 0.000 0.268 671 R C 1.286 177.491 176.300 -0.159 0.000 1.067 671 R CA -0.470 55.542 56.100 -0.147 0.000 1.142 671 R CB -0.303 29.975 30.300 -0.037 0.000 1.110 671 R HN 0.419 nan 8.270 nan 0.000 0.549 672 F N 0.685 120.590 119.950 -0.075 0.000 2.202 672 F HA -0.218 4.291 4.527 -0.030 0.000 0.301 672 F C 2.496 178.236 175.800 -0.100 0.000 1.082 672 F CA 1.929 59.851 58.000 -0.130 0.000 1.313 672 F CB -0.683 38.220 39.000 -0.161 0.000 1.024 672 F HN 0.598 nan 8.300 nan 0.000 0.495 673 T N -2.236 112.385 114.554 0.111 0.000 2.777 673 T HA -0.177 4.151 4.350 -0.037 0.000 0.266 673 T C 1.679 176.401 174.700 0.037 0.000 1.040 673 T CA 1.457 63.594 62.100 0.061 0.000 1.141 673 T CB -0.623 68.272 68.868 0.045 0.000 0.868 673 T HN 0.358 nan 8.240 nan 0.000 0.444 674 E N 1.668 121.878 120.200 0.016 0.000 2.051 674 E HA -0.020 4.308 4.350 -0.037 0.000 0.192 674 E C 2.288 178.892 176.600 0.006 0.000 0.991 674 E CA 1.095 57.496 56.400 0.002 0.000 0.799 674 E CB -0.546 29.143 29.700 -0.019 0.000 0.748 674 E HN 0.410 nan 8.360 nan 0.000 0.449 675 L N 0.840 122.063 121.223 -0.000 0.000 2.042 675 L HA -0.196 4.122 4.340 -0.037 0.000 0.210 675 L C 2.507 179.406 176.870 0.048 0.000 1.076 675 L CA 0.717 55.570 54.840 0.022 0.000 0.749 675 L CB -0.474 41.593 42.059 0.014 0.000 0.893 675 L HN 0.067 nan 8.230 nan 0.000 0.432 676 V N -0.740 119.199 119.914 0.041 0.000 2.282 676 V HA -0.375 3.723 4.120 -0.037 0.000 0.249 676 V C 2.638 178.759 176.094 0.045 0.000 1.057 676 V CA 2.100 64.423 62.300 0.040 0.000 1.032 676 V CB -0.609 31.234 31.823 0.034 0.000 0.645 676 V HN 0.571 nan 8.190 nan 0.000 0.447 677 C N -0.235 119.088 119.300 0.038 0.000 2.413 677 C HA -0.156 4.281 4.460 -0.037 0.000 0.277 677 C C 3.131 178.145 174.990 0.040 0.000 1.228 677 C CA 1.495 60.535 59.018 0.037 0.000 1.731 677 C CB -1.175 26.580 27.740 0.026 0.000 2.042 677 C HN 0.636 nan 8.230 nan 0.000 0.468 678 S N 1.162 116.883 115.700 0.034 0.000 2.359 678 S HA -0.145 4.303 4.470 -0.037 0.000 0.224 678 S C 1.703 176.335 174.600 0.054 0.000 1.035 678 S CA 1.451 59.671 58.200 0.033 0.000 1.018 678 S CB -0.459 62.752 63.200 0.019 0.000 0.876 678 S HN 0.550 nan 8.310 nan 0.000 0.448 679 L N 0.932 122.199 121.223 0.072 0.000 2.156 679 L HA -0.039 4.278 4.340 -0.037 0.000 0.208 679 L C 2.710 179.652 176.870 0.119 0.000 1.095 679 L CA 0.845 55.744 54.840 0.098 0.000 0.770 679 L CB -0.529 41.604 42.059 0.123 0.000 0.914 679 L HN 0.308 nan 8.230 nan 0.000 0.439 680 S N -0.043 115.717 115.700 0.100 0.000 2.365 680 S HA -0.247 4.200 4.470 -0.037 0.000 0.225 680 S C 1.661 176.347 174.600 0.142 0.000 1.039 680 S CA 1.968 60.244 58.200 0.127 0.000 1.033 680 S CB -0.214 63.038 63.200 0.086 0.000 0.887 680 S HN 0.425 nan 8.310 nan 0.000 0.447 681 D N 0.490 120.942 120.400 0.087 0.000 2.097 681 D HA -0.058 4.560 4.640 -0.037 0.000 0.195 681 D C 2.159 178.488 176.300 0.049 0.000 0.989 681 D CA 1.240 55.275 54.000 0.057 0.000 0.827 681 D CB -0.731 40.090 40.800 0.035 0.000 0.966 681 D HN 0.322 nan 8.370 nan 0.000 0.456 682 V N 0.836 120.787 119.914 0.061 0.000 2.295 682 V HA -0.279 3.819 4.120 -0.037 0.000 0.246 682 V C 2.270 178.394 176.094 0.051 0.000 1.049 682 V CA 1.496 63.824 62.300 0.046 0.000 1.024 682 V CB -0.714 31.139 31.823 0.050 0.000 0.648 682 V HN 0.172 nan 8.190 nan 0.000 0.447 683 Y N 0.927 121.225 120.300 -0.003 0.000 2.128 683 Y HA -0.257 4.273 4.550 -0.033 0.000 0.284 683 Y C 2.705 178.599 175.900 -0.010 0.000 1.154 683 Y CA 1.933 60.026 58.100 -0.011 0.000 1.149 683 Y CB -0.345 38.111 38.460 -0.006 0.000 0.976 683 Y HN 0.175 nan 8.280 nan 0.000 0.505 684 Q N -0.019 119.716 119.800 -0.109 0.000 2.124 684 Q HA -0.235 4.083 4.340 -0.037 0.000 0.202 684 Q C 2.524 178.412 176.000 -0.188 0.000 0.977 684 Q CA 1.990 57.685 55.803 -0.180 0.000 0.850 684 Q CB -0.546 28.183 28.738 -0.015 0.000 0.901 684 Q HN 0.697 nan 8.270 nan 0.000 0.429 685 M N 0.312 119.841 119.600 -0.118 0.000 2.099 685 M HA -0.161 4.297 4.480 -0.037 0.000 0.262 685 M C 1.505 177.729 176.300 -0.126 0.000 1.067 685 M CA 1.457 56.701 55.300 -0.094 0.000 1.124 685 M CB 0.128 32.698 32.600 -0.049 0.000 1.353 685 M HN -0.059 nan 8.290 nan 0.000 0.410 686 E N 0.682 120.788 120.200 -0.158 0.000 2.106 686 E HA -0.207 4.120 4.350 -0.037 0.000 0.192 686 E C 1.861 178.336 176.600 -0.209 0.000 0.984 686 E CA 0.997 57.305 56.400 -0.153 0.000 0.806 686 E CB -0.479 29.149 29.700 -0.120 0.000 0.750 686 E HN 0.558 nan 8.360 nan 0.000 0.458 687 K N 0.988 121.171 120.400 -0.361 0.000 2.002 687 K HA -0.185 4.113 4.320 -0.037 0.000 0.209 687 K C 1.507 177.999 176.600 -0.180 0.000 1.048 687 K CA 1.686 57.771 56.287 -0.337 0.000 0.930 687 K CB -0.034 32.157 32.500 -0.516 0.000 0.714 687 K HN -0.084 nan 8.250 nan 0.000 0.438 688 D N 1.002 121.310 120.400 -0.154 0.000 2.106 688 D HA -0.187 4.430 4.640 -0.037 0.000 0.191 688 D C 1.995 178.251 176.300 -0.073 0.000 0.997 688 D CA 1.361 55.306 54.000 -0.093 0.000 0.834 688 D CB -0.343 40.411 40.800 -0.075 0.000 0.956 688 D HN 0.294 nan 8.370 nan 0.000 0.448 689 I N 0.894 121.419 120.570 -0.076 0.000 2.151 689 I HA -0.316 3.831 4.170 -0.037 0.000 0.243 689 I C 2.344 178.429 176.117 -0.052 0.000 1.080 689 I CA 1.426 62.692 61.300 -0.057 0.000 1.339 689 I CB -0.216 37.752 38.000 -0.055 0.000 1.039 689 I HN -0.037 nan 8.210 nan 0.000 0.409 690 A N -0.224 122.557 122.820 -0.065 0.000 2.016 690 A HA -0.073 4.225 4.320 -0.037 0.000 0.217 690 A C 2.140 179.700 177.584 -0.041 0.000 1.162 690 A CA 0.956 52.963 52.037 -0.050 0.000 0.662 690 A CB -0.224 18.743 19.000 -0.055 0.000 0.812 690 A HN 0.281 nan 8.150 nan 0.000 0.450 691 M N -0.193 119.378 119.600 -0.048 0.000 2.595 691 M HA 0.139 4.597 4.480 -0.037 0.000 0.248 691 M C 0.615 176.899 176.300 -0.027 0.000 1.119 691 M CA 0.621 55.900 55.300 -0.035 0.000 1.079 691 M CB -1.054 31.523 32.600 -0.038 0.000 1.472 691 M HN 0.761 nan 8.290 nan 0.000 0.501 692 E N 0.000 120.183 120.200 -0.028 0.000 2.725 692 E HA 0.000 4.328 4.350 -0.037 0.000 0.291 692 E CA 0.000 56.387 56.400 -0.022 0.000 0.976 692 E CB 0.000 29.686 29.700 -0.023 0.000 0.812 692 E HN 0.000 nan 8.360 nan 0.000 0.440