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 1ruy_1_K DATA FIRST_RESID 501 DATA SEQUENCE GLFGAIAGFI EGGWTGLIDG WYGYHHQNEQ GSGYAADQKS TQNAIDGITN DATA SEQUENCE KVNSVIEKMN TQFTAVGKEF NKLEKRIENL NNKVDDGFLD IWTYNAELLV DATA SEQUENCE LLENERTLDF HDSNVKNLYE KVRSQLKNNA KEIGNGCFEF YHKcDNEcME DATA SEQUENCE SVRNGTYDYP 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 501 G HA2 0.000 nan 3.960 nan 0.000 0.244 501 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 501 G C 0.000 174.895 174.900 -0.009 0.000 0.946 501 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 502 L N 0.996 122.231 121.223 0.020 0.000 2.270 502 L HA 0.458 4.798 4.340 -0.001 0.000 0.210 502 L C 1.481 178.145 176.870 -0.343 0.000 1.104 502 L CA 1.375 56.130 54.840 -0.140 0.000 0.804 502 L CB -0.317 41.663 42.059 -0.133 0.000 0.937 502 L HN 0.525 nan 8.230 nan 0.000 0.450 503 F N -0.802 119.127 119.950 -0.034 0.000 2.639 503 F HA 0.408 4.935 4.527 -0.001 0.000 0.302 503 F C 1.820 177.608 175.800 -0.021 0.000 1.097 503 F CA 0.249 58.234 58.000 -0.024 0.000 1.294 503 F CB -0.170 38.807 39.000 -0.038 0.000 1.027 503 F HN 0.084 nan 8.300 nan 0.000 0.550 504 G N 0.463 109.300 108.800 0.062 0.000 2.196 504 G HA2 -0.392 3.568 3.960 -0.001 0.000 0.268 504 G HA3 -0.392 3.568 3.960 -0.001 0.000 0.268 504 G C 1.265 176.098 174.900 -0.111 0.000 0.975 504 G CA 0.680 45.799 45.100 0.033 0.000 0.648 504 G HN 0.570 nan 8.290 nan 0.000 0.538 505 A N 0.071 122.750 122.820 -0.236 0.000 1.865 505 A HA 0.620 4.940 4.320 -0.001 0.000 0.216 505 A C 1.295 178.541 177.584 -0.563 0.000 1.315 505 A CA 0.827 52.438 52.037 -0.711 0.000 0.605 505 A CB -0.187 18.515 19.000 -0.496 0.000 0.984 505 A HN 0.767 nan 8.150 nan 0.000 0.470 506 I N 0.055 120.428 120.570 -0.329 0.000 2.683 506 I HA 0.170 4.339 4.170 -0.001 0.000 0.286 506 I C 1.350 177.352 176.117 -0.192 0.000 1.175 506 I CA 0.767 61.918 61.300 -0.249 0.000 1.429 506 I CB 0.482 38.384 38.000 -0.163 0.000 1.371 506 I HN 0.709 nan 8.210 nan 0.000 0.569 507 A N 4.227 126.939 122.820 -0.181 0.000 2.829 507 A HA -0.188 4.132 4.320 -0.001 0.000 0.267 507 A C 0.996 178.511 177.584 -0.116 0.000 1.370 507 A CA 1.213 53.176 52.037 -0.122 0.000 0.900 507 A CB -2.150 16.798 19.000 -0.086 0.000 1.044 507 A HN 1.032 nan 8.150 nan 0.000 0.691 508 G N -1.177 107.516 108.800 -0.178 0.000 3.069 508 G HA2 0.476 4.435 3.960 -0.001 0.000 0.205 508 G HA3 0.476 4.435 3.960 -0.001 0.000 0.205 508 G C 0.693 175.530 174.900 -0.105 0.000 1.771 508 G CA 0.275 45.295 45.100 -0.134 0.000 0.739 508 G HN 1.151 nan 8.290 nan 0.000 0.784 509 F N 0.316 120.200 119.950 -0.111 0.000 2.699 509 F HA 0.464 4.990 4.527 -0.001 0.000 0.298 509 F C 0.696 176.409 175.800 -0.146 0.000 1.154 509 F CA -0.245 57.673 58.000 -0.137 0.000 1.457 509 F CB -0.158 38.730 39.000 -0.187 0.000 1.106 509 F HN -0.085 nan 8.300 nan 0.000 0.585 510 I N 1.407 121.749 120.570 -0.380 0.000 2.859 510 I HA 0.134 4.304 4.170 -0.001 0.000 0.296 510 I C 0.742 176.741 176.117 -0.195 0.000 1.300 510 I CA -0.304 60.839 61.300 -0.262 0.000 1.020 510 I CB 0.283 38.017 38.000 -0.443 0.000 1.823 510 I HN 0.102 nan 8.210 nan 0.000 0.599 511 E N 2.471 122.616 120.200 -0.092 0.000 2.276 511 E HA -0.243 4.107 4.350 -0.001 0.000 0.226 511 E C 1.195 177.754 176.600 -0.068 0.000 1.090 511 E CA 1.669 58.033 56.400 -0.061 0.000 0.930 511 E CB -0.013 29.682 29.700 -0.008 0.000 0.791 511 E HN 0.733 nan 8.360 nan 0.000 0.467 512 G N -0.951 107.812 108.800 -0.062 0.000 2.949 512 G HA2 0.573 4.533 3.960 -0.001 0.000 0.285 512 G HA3 0.573 4.533 3.960 -0.001 0.000 0.285 512 G C -0.756 174.063 174.900 -0.135 0.000 1.395 512 G CA -0.300 44.765 45.100 -0.058 0.000 0.901 512 G HN 0.244 nan 8.290 nan 0.000 0.519 513 G N -1.734 107.013 108.800 -0.088 0.000 2.509 513 G HA2 0.516 4.476 3.960 -0.001 0.000 0.328 513 G HA3 0.516 4.476 3.960 -0.001 0.000 0.328 513 G C -1.251 173.686 174.900 0.062 0.000 1.194 513 G CA -0.611 44.402 45.100 -0.144 0.000 0.967 513 G HN 0.376 nan 8.290 nan 0.000 0.488 514 W N 1.739 123.054 121.300 0.024 0.000 2.282 514 W HA 0.313 4.972 4.660 -0.001 0.000 0.322 514 W C 1.362 177.801 176.519 -0.134 0.000 1.011 514 W CA -1.068 56.270 57.345 -0.011 0.000 1.392 514 W CB 0.372 29.860 29.460 0.046 0.000 1.215 514 W HN 0.722 nan 8.180 nan 0.000 0.394 515 T N -1.267 113.343 114.554 0.093 0.000 2.977 515 T HA -0.117 4.233 4.350 -0.001 0.000 0.271 515 T C 1.915 176.534 174.700 -0.135 0.000 1.105 515 T CA 1.605 63.700 62.100 -0.009 0.000 1.116 515 T CB 0.019 68.890 68.868 0.005 0.000 0.878 515 T HN 0.372 nan 8.240 nan 0.000 0.509 516 G N 1.266 109.871 108.800 -0.326 0.000 2.402 516 G HA2 0.084 4.044 3.960 -0.001 0.000 0.216 516 G HA3 0.084 4.044 3.960 -0.001 0.000 0.216 516 G C 0.539 174.950 174.900 -0.815 0.000 1.162 516 G CA 0.221 44.843 45.100 -0.796 0.000 0.777 516 G HN 0.577 nan 8.290 nan 0.000 0.539 517 L N 1.894 122.753 121.223 -0.607 0.000 2.462 517 L HA 0.284 4.624 4.340 -0.001 0.000 0.272 517 L C 0.547 177.363 176.870 -0.090 0.000 1.166 517 L CA -0.120 54.625 54.840 -0.158 0.000 0.880 517 L CB 0.719 42.905 42.059 0.212 0.000 1.142 517 L HN 0.328 nan 8.230 nan 0.000 0.473 518 I N 1.189 121.721 120.570 -0.063 0.000 3.578 518 I HA 0.331 4.501 4.170 -0.001 0.000 0.321 518 I C -0.464 175.617 176.117 -0.060 0.000 1.510 518 I CA 0.015 61.279 61.300 -0.061 0.000 1.002 518 I CB -0.037 37.924 38.000 -0.066 0.000 1.427 518 I HN 0.549 nan 8.210 nan 0.000 0.575 519 D N 1.081 121.450 120.400 -0.051 0.000 2.500 519 D HA 0.464 5.104 4.640 -0.001 0.000 0.217 519 D C 1.040 177.264 176.300 -0.128 0.000 1.159 519 D CA 0.450 54.408 54.000 -0.069 0.000 0.828 519 D CB 2.385 43.172 40.800 -0.022 0.000 1.039 519 D HN 0.508 nan 8.370 nan 0.000 0.512 520 G N -0.429 108.279 108.800 -0.153 0.000 2.489 520 G HA2 0.189 4.149 3.960 -0.001 0.000 0.305 520 G HA3 0.189 4.149 3.960 -0.001 0.000 0.305 520 G C -0.953 173.797 174.900 -0.251 0.000 1.311 520 G CA -0.654 44.279 45.100 -0.279 0.000 0.813 520 G HN -0.105 nan 8.290 nan 0.000 0.480 521 W N -0.426 120.620 121.300 -0.424 0.000 2.576 521 W HA 0.304 4.963 4.660 -0.001 0.000 0.275 521 W C 0.096 176.279 176.519 -0.559 0.000 1.241 521 W CA 0.295 57.260 57.345 -0.633 0.000 1.328 521 W CB -0.254 28.570 29.460 -1.060 0.000 1.092 521 W HN 0.333 nan 8.180 nan 0.000 0.586 522 Y N -0.191 120.176 120.300 0.113 0.000 2.409 522 Y HA 0.701 5.251 4.550 -0.001 0.000 0.343 522 Y C 0.724 176.593 175.900 -0.051 0.000 0.973 522 Y CA -0.806 57.281 58.100 -0.022 0.000 1.064 522 Y CB 1.644 40.076 38.460 -0.047 0.000 1.207 522 Y HN -0.178 nan 8.280 nan 0.000 0.452 523 G N 0.915 109.755 108.800 0.066 0.000 2.554 523 G HA2 0.552 4.511 3.960 -0.001 0.000 0.306 523 G HA3 0.552 4.511 3.960 -0.001 0.000 0.306 523 G C -2.340 172.634 174.900 0.122 0.000 1.320 523 G CA -0.908 44.214 45.100 0.037 0.000 0.800 523 G HN 0.411 nan 8.290 nan 0.000 0.481 524 Y N -0.968 119.631 120.300 0.500 0.000 2.549 524 Y HA 0.615 5.164 4.550 -0.001 0.000 0.339 524 Y C 1.122 177.231 175.900 0.349 0.000 1.053 524 Y CA -0.924 57.486 58.100 0.516 0.000 1.105 524 Y CB 1.909 40.545 38.460 0.293 0.000 1.258 524 Y HN 0.661 nan 8.280 nan 0.000 0.478 525 H N 0.844 120.047 119.070 0.222 0.000 2.300 525 H HA 0.041 4.597 4.556 -0.001 0.000 0.322 525 H C -0.165 175.192 175.328 0.049 0.000 1.088 525 H CA 2.065 57.921 56.048 -0.320 0.000 1.532 525 H CB 0.180 29.517 29.762 -0.707 0.000 1.488 525 H HN 0.843 nan 8.280 nan 0.000 0.607 526 H N 0.872 120.102 119.070 0.266 0.000 4.331 526 H HA -0.174 4.382 4.556 -0.001 0.000 0.283 526 H C -1.242 174.183 175.328 0.161 0.000 0.655 526 H CA 0.863 57.022 56.048 0.185 0.000 0.789 526 H CB -1.479 28.346 29.762 0.106 0.000 1.167 526 H HN 0.634 nan 8.280 nan 0.000 0.316 527 Q N 4.323 123.962 119.800 -0.269 0.000 3.090 527 Q HA 0.274 4.614 4.340 -0.001 0.000 0.241 527 Q C -0.725 175.122 176.000 -0.255 0.000 0.958 527 Q CA -0.588 55.017 55.803 -0.330 0.000 0.715 527 Q CB 0.509 29.128 28.738 -0.198 0.000 1.298 527 Q HN 0.658 nan 8.270 nan 0.000 0.468 528 N N 0.634 119.112 118.700 -0.370 0.000 2.447 528 N HA 0.090 4.830 4.740 -0.001 0.000 0.271 528 N C 0.718 176.160 175.510 -0.114 0.000 1.226 528 N CA -0.054 52.892 53.050 -0.172 0.000 0.980 528 N CB 1.000 39.422 38.487 -0.108 0.000 1.206 528 N HN 0.396 nan 8.380 nan 0.000 0.558 529 E N -0.043 120.121 120.200 -0.060 0.000 2.058 529 E HA -0.261 4.089 4.350 -0.001 0.000 0.194 529 E C 1.393 177.973 176.600 -0.033 0.000 0.997 529 E CA 1.320 57.698 56.400 -0.037 0.000 0.801 529 E CB -0.148 29.541 29.700 -0.018 0.000 0.746 529 E HN 0.645 nan 8.360 nan 0.000 0.450 530 Q N 0.127 119.914 119.800 -0.022 0.000 2.308 530 Q HA -0.050 4.290 4.340 -0.001 0.000 0.209 530 Q C 0.842 176.839 176.000 -0.005 0.000 0.985 530 Q CA 0.917 56.718 55.803 -0.004 0.000 0.881 530 Q CB 0.089 28.836 28.738 0.015 0.000 0.917 530 Q HN 0.260 nan 8.270 nan 0.000 0.443 531 G N -1.405 107.373 108.800 -0.037 0.000 2.356 531 G HA2 0.176 4.135 3.960 -0.001 0.000 0.300 531 G HA3 0.176 4.135 3.960 -0.001 0.000 0.300 531 G C -1.164 173.652 174.900 -0.139 0.000 1.331 531 G CA -0.570 44.504 45.100 -0.042 0.000 0.905 531 G HN 0.022 nan 8.290 nan 0.000 0.587 532 S N -1.689 113.963 115.700 -0.080 0.000 2.786 532 S HA 1.034 5.503 4.470 -0.001 0.000 0.302 532 S C 0.611 175.251 174.600 0.068 0.000 1.080 532 S CA 0.605 58.738 58.200 -0.111 0.000 0.925 532 S CB 1.350 64.534 63.200 -0.027 0.000 1.325 532 S HN 2.527 nan 8.310 nan 0.000 0.576 533 G N -0.587 108.128 108.800 -0.141 0.000 2.302 533 G HA2 0.275 4.234 3.960 -0.001 0.000 0.276 533 G HA3 0.275 4.234 3.960 -0.001 0.000 0.276 533 G C -2.486 171.989 174.900 -0.708 0.000 1.316 533 G CA -0.860 44.079 45.100 -0.269 0.000 0.988 533 G HN 0.501 nan 8.290 nan 0.000 0.479 534 Y N -0.413 119.749 120.300 -0.230 0.000 2.553 534 Y HA 0.800 5.350 4.550 -0.001 0.000 0.347 534 Y C 0.422 176.296 175.900 -0.044 0.000 1.019 534 Y CA -0.188 57.796 58.100 -0.193 0.000 1.032 534 Y CB 2.581 40.931 38.460 -0.183 0.000 1.284 534 Y HN 1.404 nan 8.280 nan 0.000 0.466 535 A N 1.163 124.124 122.820 0.235 0.000 2.437 535 A HA 0.839 5.158 4.320 -0.001 0.000 0.293 535 A C -1.271 176.487 177.584 0.290 0.000 1.038 535 A CA -0.488 51.669 52.037 0.201 0.000 0.708 535 A CB 0.678 19.753 19.000 0.125 0.000 1.251 535 A HN 0.971 nan 8.150 nan 0.000 0.409 536 A N 1.435 124.369 122.820 0.190 0.000 2.340 536 A HA 0.580 4.900 4.320 -0.001 0.000 0.268 536 A C -0.227 177.460 177.584 0.172 0.000 1.100 536 A CA -0.217 51.910 52.037 0.150 0.000 0.803 536 A CB 0.328 19.362 19.000 0.056 0.000 1.043 536 A HN 0.753 nan 8.150 nan 0.000 0.488 537 D N 1.760 122.242 120.400 0.137 0.000 2.441 537 D HA 0.156 4.795 4.640 -0.001 0.000 0.221 537 D C 1.040 177.416 176.300 0.127 0.000 1.156 537 D CA -0.217 53.889 54.000 0.175 0.000 0.896 537 D CB 0.583 41.438 40.800 0.091 0.000 1.028 537 D HN 0.408 nan 8.370 nan 0.000 0.509 538 Q N 3.029 122.891 119.800 0.102 0.000 1.998 538 Q HA -0.255 4.085 4.340 -0.001 0.000 0.209 538 Q C 1.603 177.649 176.000 0.077 0.000 1.002 538 Q CA 1.477 57.316 55.803 0.060 0.000 0.858 538 Q CB -0.498 28.268 28.738 0.046 0.000 0.932 538 Q HN 0.438 nan 8.270 nan 0.000 0.416 539 K N 0.634 121.088 120.400 0.091 0.000 2.066 539 K HA -0.210 4.109 4.320 -0.001 0.000 0.221 539 K C 2.158 178.827 176.600 0.115 0.000 1.056 539 K CA 2.347 58.689 56.287 0.091 0.000 0.950 539 K CB -0.574 31.981 32.500 0.091 0.000 0.726 539 K HN 0.167 nan 8.250 nan 0.000 0.456 540 S N -0.614 115.175 115.700 0.147 0.000 2.349 540 S HA -0.134 4.336 4.470 -0.001 0.000 0.216 540 S C 2.036 176.837 174.600 0.335 0.000 1.033 540 S CA 1.796 60.130 58.200 0.223 0.000 1.021 540 S CB -0.890 62.472 63.200 0.269 0.000 0.968 540 S HN 0.507 nan 8.310 nan 0.000 0.426 541 T N 1.883 116.605 114.554 0.280 0.000 2.685 541 T HA -0.221 4.129 4.350 -0.001 0.000 0.268 541 T C 2.007 176.735 174.700 0.047 0.000 1.034 541 T CA 1.903 64.048 62.100 0.075 0.000 1.149 541 T CB -0.418 68.364 68.868 -0.143 0.000 0.860 541 T HN 0.261 nan 8.240 nan 0.000 0.449 542 Q N 1.298 121.129 119.800 0.052 0.000 2.016 542 Q HA -0.028 4.312 4.340 -0.001 0.000 0.200 542 Q C 2.214 178.287 176.000 0.122 0.000 0.978 542 Q CA 1.420 57.248 55.803 0.041 0.000 0.833 542 Q CB -0.543 28.214 28.738 0.031 0.000 0.895 542 Q HN 0.381 nan 8.270 nan 0.000 0.427 543 N N -0.099 118.696 118.700 0.159 0.000 2.205 543 N HA -0.162 4.577 4.740 -0.001 0.000 0.186 543 N C 1.361 177.059 175.510 0.313 0.000 1.015 543 N CA 1.354 54.520 53.050 0.194 0.000 0.862 543 N CB -0.280 38.309 38.487 0.171 0.000 0.986 543 N HN 0.394 nan 8.380 nan 0.000 0.429 544 A N 1.059 124.126 122.820 0.412 0.000 1.872 544 A HA 0.017 4.337 4.320 -0.001 0.000 0.214 544 A C 2.332 180.302 177.584 0.643 0.000 1.187 544 A CA 0.597 53.029 52.037 0.658 0.000 0.614 544 A CB -0.513 18.984 19.000 0.828 0.000 0.826 544 A HN 0.166 nan 8.150 nan 0.000 0.442 545 I N 0.200 121.035 120.570 0.441 0.000 2.208 545 I HA -0.266 3.904 4.170 -0.001 0.000 0.245 545 I C 1.849 178.089 176.117 0.204 0.000 1.097 545 I CA 1.501 62.960 61.300 0.265 0.000 1.363 545 I CB -0.464 37.512 38.000 -0.040 0.000 1.051 545 I HN 0.301 nan 8.210 nan 0.000 0.413 546 D N 0.926 121.423 120.400 0.162 0.000 2.097 546 D HA -0.137 4.502 4.640 -0.001 0.000 0.195 546 D C 2.192 178.552 176.300 0.100 0.000 0.989 546 D CA 1.739 55.804 54.000 0.108 0.000 0.827 546 D CB -0.606 40.249 40.800 0.092 0.000 0.966 546 D HN 0.406 nan 8.370 nan 0.000 0.456 547 G N 1.422 110.301 108.800 0.132 0.000 2.446 547 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.217 547 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.217 547 G C 1.616 176.485 174.900 -0.052 0.000 1.168 547 G CA 0.339 45.444 45.100 0.008 0.000 0.771 547 G HN 0.157 nan 8.290 nan 0.000 0.551 548 I N 1.368 121.975 120.570 0.061 0.000 2.252 548 I HA -0.098 4.071 4.170 -0.001 0.000 0.245 548 I C 2.895 179.046 176.117 0.057 0.000 1.102 548 I CA 1.360 62.690 61.300 0.050 0.000 1.385 548 I CB -1.579 36.547 38.000 0.211 0.000 1.064 548 I HN 0.100 nan 8.210 nan 0.000 0.414 549 T N 0.837 115.446 114.554 0.091 0.000 2.708 549 T HA -0.205 4.144 4.350 -0.001 0.000 0.266 549 T C 1.768 176.482 174.700 0.024 0.000 1.037 549 T CA 1.962 64.099 62.100 0.061 0.000 1.146 549 T CB -0.402 68.502 68.868 0.060 0.000 0.865 549 T HN 0.280 nan 8.240 nan 0.000 0.435 550 N N 0.726 119.433 118.700 0.011 0.000 2.223 550 N HA -0.072 4.668 4.740 -0.001 0.000 0.185 550 N C 1.752 177.246 175.510 -0.026 0.000 1.016 550 N CA 1.057 54.103 53.050 -0.008 0.000 0.863 550 N CB -0.059 38.420 38.487 -0.014 0.000 0.983 550 N HN 0.371 nan 8.380 nan 0.000 0.429 551 K N -0.129 120.243 120.400 -0.047 0.000 2.001 551 K HA -0.059 4.261 4.320 -0.001 0.000 0.208 551 K C 1.643 178.224 176.600 -0.032 0.000 1.048 551 K CA 1.222 57.471 56.287 -0.063 0.000 0.932 551 K CB -0.162 32.272 32.500 -0.110 0.000 0.715 551 K HN -0.002 nan 8.250 nan 0.000 0.437 552 V N 2.544 122.450 119.914 -0.014 0.000 2.287 552 V HA -0.274 3.846 4.120 -0.001 0.000 0.248 552 V C 2.070 178.162 176.094 -0.002 0.000 1.053 552 V CA 1.989 64.288 62.300 -0.002 0.000 1.027 552 V CB -0.734 31.099 31.823 0.015 0.000 0.646 552 V HN 0.418 nan 8.190 nan 0.000 0.447 553 N N 0.224 118.923 118.700 -0.001 0.000 2.104 553 N HA -0.137 4.603 4.740 -0.001 0.000 0.190 553 N C 2.106 177.613 175.510 -0.004 0.000 1.024 553 N CA 1.800 54.849 53.050 -0.001 0.000 0.853 553 N CB -0.425 38.062 38.487 0.001 0.000 1.008 553 N HN 0.401 nan 8.380 nan 0.000 0.424 554 S N 0.319 116.014 115.700 -0.007 0.000 2.382 554 S HA -0.042 4.428 4.470 -0.001 0.000 0.228 554 S C 2.223 176.823 174.600 -0.000 0.000 1.027 554 S CA 0.554 58.750 58.200 -0.006 0.000 0.991 554 S CB -0.135 63.056 63.200 -0.014 0.000 0.823 554 S HN 0.083 nan 8.310 nan 0.000 0.469 555 V N 1.675 121.588 119.914 -0.003 0.000 2.244 555 V HA -0.158 3.962 4.120 -0.001 0.000 0.244 555 V C 2.109 178.206 176.094 0.006 0.000 1.042 555 V CA 1.548 63.851 62.300 0.005 0.000 1.006 555 V CB -0.608 31.215 31.823 -0.000 0.000 0.641 555 V HN 0.350 nan 8.190 nan 0.000 0.446 556 I N 0.249 120.818 120.570 -0.003 0.000 2.248 556 I HA -0.272 3.897 4.170 -0.001 0.000 0.248 556 I C 2.409 178.518 176.117 -0.014 0.000 1.107 556 I CA 1.571 62.864 61.300 -0.012 0.000 1.373 556 I CB -0.681 37.310 38.000 -0.015 0.000 1.055 556 I HN 0.411 nan 8.210 nan 0.000 0.418 557 E N 0.114 120.311 120.200 -0.006 0.000 2.085 557 E HA -0.228 4.122 4.350 -0.001 0.000 0.194 557 E C 2.017 178.619 176.600 0.003 0.000 0.994 557 E CA 0.920 57.318 56.400 -0.003 0.000 0.801 557 E CB -0.109 29.593 29.700 0.003 0.000 0.743 557 E HN 0.325 nan 8.360 nan 0.000 0.453 558 K N -0.062 120.349 120.400 0.018 0.000 2.209 558 K HA -0.040 4.280 4.320 -0.001 0.000 0.204 558 K C 0.707 177.327 176.600 0.034 0.000 1.048 558 K CA 0.688 57.002 56.287 0.045 0.000 0.940 558 K CB -0.042 32.501 32.500 0.072 0.000 0.729 558 K HN 0.160 nan 8.250 nan 0.000 0.451 559 M N 1.840 121.433 119.600 -0.013 0.000 2.180 559 M HA 0.154 4.634 4.480 -0.001 0.000 0.358 559 M C 0.107 176.318 176.300 -0.149 0.000 1.233 559 M CA -0.603 54.636 55.300 -0.102 0.000 1.114 559 M CB 0.502 33.053 32.600 -0.083 0.000 1.594 559 M HN -0.095 nan 8.290 nan 0.000 0.467 560 N N 1.083 119.631 118.700 -0.254 0.000 2.463 560 N HA 0.356 5.095 4.740 -0.001 0.000 0.270 560 N C -0.339 175.042 175.510 -0.215 0.000 1.205 560 N CA -0.145 52.791 53.050 -0.190 0.000 0.974 560 N CB 0.752 39.129 38.487 -0.182 0.000 1.197 560 N HN 0.472 nan 8.380 nan 0.000 0.504 561 T N 0.996 115.440 114.554 -0.184 0.000 2.897 561 T HA 0.075 4.425 4.350 -0.001 0.000 0.294 561 T C 0.422 174.887 174.700 -0.392 0.000 1.004 561 T CA -0.176 61.721 62.100 -0.338 0.000 1.106 561 T CB 0.661 69.225 68.868 -0.505 0.000 0.949 561 T HN 0.315 nan 8.240 nan 0.000 0.520 562 Q N 2.238 121.810 119.800 -0.380 0.000 2.322 562 Q HA 0.455 4.794 4.340 -0.001 0.000 0.256 562 Q C -1.150 174.647 176.000 -0.339 0.000 0.960 562 Q CA -0.112 55.543 55.803 -0.246 0.000 0.934 562 Q CB 0.173 28.811 28.738 -0.167 0.000 1.200 562 Q HN 0.519 nan 8.270 nan 0.000 0.435 563 F N 0.152 120.064 119.950 -0.063 0.000 2.363 563 F HA 0.388 4.914 4.527 -0.001 0.000 0.332 563 F C 0.923 176.703 175.800 -0.033 0.000 1.039 563 F CA -0.882 57.091 58.000 -0.045 0.000 1.127 563 F CB 0.243 39.217 39.000 -0.043 0.000 1.701 563 F HN 0.233 nan 8.300 nan 0.000 0.532 564 T N 1.722 116.406 114.554 0.217 0.000 2.792 564 T HA 0.396 4.746 4.350 -0.001 0.000 0.286 564 T C -0.305 174.443 174.700 0.081 0.000 0.970 564 T CA 0.127 62.288 62.100 0.103 0.000 1.187 564 T CB -0.535 68.380 68.868 0.079 0.000 0.915 564 T HN 0.616 nan 8.240 nan 0.000 0.529 565 A N 4.062 126.916 122.820 0.056 0.000 2.605 565 A HA 0.620 4.940 4.320 -0.001 0.000 0.293 565 A C 0.007 177.616 177.584 0.041 0.000 1.216 565 A CA -0.823 51.244 52.037 0.050 0.000 0.742 565 A CB 0.568 19.598 19.000 0.050 0.000 1.170 565 A HN 0.801 nan 8.150 nan 0.000 0.443 566 V N 0.124 120.060 119.914 0.037 0.000 2.994 566 V HA 0.999 5.119 4.120 -0.001 0.000 0.318 566 V C 0.760 176.874 176.094 0.035 0.000 1.085 566 V CA -0.161 62.157 62.300 0.030 0.000 0.998 566 V CB 1.103 32.937 31.823 0.017 0.000 1.063 566 V HN 1.023 nan 8.190 nan 0.000 0.447 567 G N 1.179 110.000 108.800 0.034 0.000 2.631 567 G HA2 0.495 4.454 3.960 -0.001 0.000 0.271 567 G HA3 0.495 4.454 3.960 -0.001 0.000 0.271 567 G C -0.493 174.410 174.900 0.005 0.000 1.302 567 G CA -0.693 44.433 45.100 0.044 0.000 1.002 567 G HN 0.890 nan 8.290 nan 0.000 0.519 568 K N -0.632 119.763 120.400 -0.007 0.000 2.477 568 K HA 0.386 4.706 4.320 -0.001 0.000 0.255 568 K C -0.787 175.648 176.600 -0.275 0.000 0.952 568 K CA -0.647 55.531 56.287 -0.183 0.000 0.826 568 K CB 2.905 35.247 32.500 -0.264 0.000 1.331 568 K HN 0.521 nan 8.250 nan 0.000 0.437 569 E N 1.044 120.990 120.200 -0.424 0.000 2.222 569 E HA 0.528 4.878 4.350 -0.001 0.000 0.267 569 E C -1.311 174.893 176.600 -0.659 0.000 0.963 569 E CA -0.690 55.529 56.400 -0.301 0.000 0.837 569 E CB 1.043 30.656 29.700 -0.145 0.000 1.183 569 E HN 0.262 nan 8.360 nan 0.000 0.403 570 F N 1.197 121.153 119.950 0.010 0.000 2.591 570 F HA 0.201 4.728 4.527 -0.000 0.000 0.309 570 F C 0.221 176.025 175.800 0.008 0.000 1.098 570 F CA -1.112 56.893 58.000 0.009 0.000 0.937 570 F CB 1.241 40.247 39.000 0.010 0.000 1.250 570 F HN 0.411 nan 8.300 nan 0.000 0.447 571 N N 1.030 119.833 118.700 0.171 0.000 2.364 571 N HA 0.200 4.940 4.740 -0.001 0.000 0.264 571 N C 0.598 176.167 175.510 0.099 0.000 1.263 571 N CA -0.637 52.474 53.050 0.101 0.000 0.959 571 N CB 0.388 38.912 38.487 0.063 0.000 1.204 571 N HN 0.691 nan 8.380 nan 0.000 0.550 572 K N -0.791 119.646 120.400 0.062 0.000 2.442 572 K HA -0.045 4.274 4.320 -0.001 0.000 0.198 572 K C 0.534 177.157 176.600 0.038 0.000 1.044 572 K CA 1.240 57.554 56.287 0.045 0.000 0.948 572 K CB -0.412 32.107 32.500 0.031 0.000 0.762 572 K HN 0.500 nan 8.250 nan 0.000 0.472 573 L N 1.255 122.505 121.223 0.045 0.000 2.965 573 L HA 0.211 4.551 4.340 -0.001 0.000 0.254 573 L C 0.045 176.939 176.870 0.041 0.000 1.220 573 L CA -0.039 54.822 54.840 0.034 0.000 1.023 573 L CB 0.279 42.356 42.059 0.029 0.000 1.355 573 L HN 0.186 nan 8.230 nan 0.000 0.545 574 E N -0.206 120.029 120.200 0.058 0.000 3.157 574 E HA 0.038 4.388 4.350 -0.001 0.000 0.203 574 E C 0.979 177.557 176.600 -0.035 0.000 0.982 574 E CA -0.125 56.311 56.400 0.059 0.000 1.217 574 E CB 0.807 30.625 29.700 0.197 0.000 1.123 574 E HN 0.176 nan 8.360 nan 0.000 0.457 575 K N 1.233 121.608 120.400 -0.041 0.000 2.147 575 K HA -0.092 4.227 4.320 -0.001 0.000 0.205 575 K C 1.853 178.370 176.600 -0.138 0.000 1.049 575 K CA 1.068 57.303 56.287 -0.087 0.000 0.936 575 K CB 0.255 32.727 32.500 -0.046 0.000 0.722 575 K HN 0.044 nan 8.250 nan 0.000 0.446 576 R N 0.641 121.078 120.500 -0.105 0.000 2.073 576 R HA -0.095 4.244 4.340 -0.001 0.000 0.234 576 R C 2.452 178.651 176.300 -0.167 0.000 1.134 576 R CA 1.931 57.967 56.100 -0.107 0.000 0.952 576 R CB -0.486 29.776 30.300 -0.063 0.000 0.850 576 R HN 0.412 nan 8.270 nan 0.000 0.433 577 I N -1.490 118.960 120.570 -0.200 0.000 2.546 577 I HA -0.075 4.095 4.170 -0.001 0.000 0.255 577 I C 2.145 177.858 176.117 -0.675 0.000 1.163 577 I CA 1.342 62.479 61.300 -0.272 0.000 1.457 577 I CB -0.398 37.545 38.000 -0.096 0.000 1.092 577 I HN 0.164 nan 8.210 nan 0.000 0.434 578 E N 2.065 121.686 120.200 -0.965 0.000 2.077 578 E HA -0.248 4.102 4.350 -0.001 0.000 0.193 578 E C 1.805 178.084 176.600 -0.536 0.000 0.989 578 E CA 1.596 57.222 56.400 -1.289 0.000 0.800 578 E CB 0.012 29.289 29.700 -0.706 0.000 0.746 578 E HN 0.536 nan 8.360 nan 0.000 0.452 579 N N 0.862 119.370 118.700 -0.320 0.000 2.188 579 N HA -0.132 4.608 4.740 -0.001 0.000 0.184 579 N C 1.941 177.365 175.510 -0.144 0.000 1.018 579 N CA 0.546 53.491 53.050 -0.176 0.000 0.858 579 N CB -0.317 38.096 38.487 -0.123 0.000 0.989 579 N HN 0.256 nan 8.380 nan 0.000 0.426 580 L N 1.002 122.130 121.223 -0.157 0.000 2.017 580 L HA -0.199 4.140 4.340 -0.001 0.000 0.208 580 L C 1.974 178.804 176.870 -0.067 0.000 1.073 580 L CA 1.465 56.247 54.840 -0.096 0.000 0.745 580 L CB -0.312 41.699 42.059 -0.080 0.000 0.894 580 L HN 0.141 nan 8.230 nan 0.000 0.432 581 N N 0.264 118.909 118.700 -0.091 0.000 2.166 581 N HA -0.260 4.480 4.740 -0.001 0.000 0.186 581 N C 1.680 177.205 175.510 0.025 0.000 1.019 581 N CA 1.617 54.675 53.050 0.014 0.000 0.856 581 N CB -0.203 38.340 38.487 0.092 0.000 0.993 581 N HN 0.315 nan 8.380 nan 0.000 0.426 582 N N 0.446 119.129 118.700 -0.029 0.000 2.216 582 N HA -0.160 4.580 4.740 -0.001 0.000 0.183 582 N C 1.557 177.061 175.510 -0.010 0.000 1.017 582 N CA 0.828 53.876 53.050 -0.004 0.000 0.861 582 N CB -0.083 38.388 38.487 -0.028 0.000 0.986 582 N HN 0.331 nan 8.380 nan 0.000 0.428 583 K N 0.622 120.999 120.400 -0.038 0.000 2.148 583 K HA -0.030 4.290 4.320 -0.001 0.000 0.204 583 K C 1.832 178.389 176.600 -0.072 0.000 1.050 583 K CA 0.752 57.005 56.287 -0.056 0.000 0.942 583 K CB 0.183 32.641 32.500 -0.069 0.000 0.724 583 K HN -0.042 nan 8.250 nan 0.000 0.446 584 V N 1.588 121.480 119.914 -0.038 0.000 2.407 584 V HA -0.181 3.938 4.120 -0.001 0.000 0.245 584 V C 1.652 177.779 176.094 0.054 0.000 1.041 584 V CA 1.825 64.105 62.300 -0.034 0.000 1.040 584 V CB -0.336 31.533 31.823 0.077 0.000 0.671 584 V HN 0.361 nan 8.190 nan 0.000 0.455 585 D N 0.200 120.662 120.400 0.102 0.000 2.097 585 D HA -0.152 4.488 4.640 -0.001 0.000 0.195 585 D C 1.919 178.289 176.300 0.117 0.000 0.989 585 D CA 1.421 55.511 54.000 0.150 0.000 0.827 585 D CB -0.309 40.564 40.800 0.121 0.000 0.966 585 D HN 0.376 nan 8.370 nan 0.000 0.456 586 D N 0.143 120.574 120.400 0.052 0.000 2.144 586 D HA -0.079 4.561 4.640 -0.001 0.000 0.199 586 D C 2.100 178.401 176.300 0.003 0.000 0.984 586 D CA 1.117 55.138 54.000 0.034 0.000 0.834 586 D CB -0.554 40.249 40.800 0.004 0.000 0.955 586 D HN 0.236 nan 8.370 nan 0.000 0.465 587 G N 0.374 109.126 108.800 -0.080 0.000 2.545 587 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.217 587 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.217 587 G C 1.539 176.326 174.900 -0.188 0.000 1.218 587 G CA 0.417 45.386 45.100 -0.218 0.000 0.787 587 G HN 0.263 nan 8.290 nan 0.000 0.571 588 F N -0.035 119.954 119.950 0.065 0.000 2.293 588 F HA 0.048 4.574 4.527 -0.000 0.000 0.300 588 F C 2.418 178.346 175.800 0.213 0.000 1.086 588 F CA 0.356 58.431 58.000 0.125 0.000 1.375 588 F CB -0.109 39.029 39.000 0.230 0.000 1.045 588 F HN 0.136 nan 8.300 nan 0.000 0.516 589 L N 0.441 121.857 121.223 0.321 0.000 2.017 589 L HA -0.211 4.129 4.340 -0.001 0.000 0.208 589 L C 1.821 178.816 176.870 0.207 0.000 1.073 589 L CA 1.968 56.967 54.840 0.264 0.000 0.745 589 L CB -0.916 41.245 42.059 0.170 0.000 0.894 589 L HN -0.046 nan 8.230 nan 0.000 0.432 590 D N -0.374 120.096 120.400 0.117 0.000 2.178 590 D HA -0.134 4.505 4.640 -0.001 0.000 0.202 590 D C 2.319 178.666 176.300 0.078 0.000 0.974 590 D CA 1.128 55.175 54.000 0.079 0.000 0.841 590 D CB 0.025 40.832 40.800 0.011 0.000 0.953 590 D HN 0.315 nan 8.370 nan 0.000 0.478 591 I N -0.383 120.198 120.570 0.018 0.000 2.202 591 I HA -0.206 3.964 4.170 -0.001 0.000 0.242 591 I C 2.280 178.358 176.117 -0.065 0.000 1.091 591 I CA 0.945 62.184 61.300 -0.102 0.000 1.368 591 I CB -1.236 36.615 38.000 -0.249 0.000 1.058 591 I HN 0.146 nan 8.210 nan 0.000 0.410 592 W N 1.189 122.593 121.300 0.174 0.000 2.402 592 W HA -0.136 4.524 4.660 -0.001 0.000 0.286 592 W C 2.720 179.308 176.519 0.114 0.000 1.221 592 W CA 1.096 58.523 57.345 0.137 0.000 1.257 592 W CB -0.786 28.739 29.460 0.108 0.000 1.120 592 W HN 0.007 nan 8.180 nan 0.000 0.551 593 T N -0.424 114.316 114.554 0.311 0.000 2.777 593 T HA -0.295 4.054 4.350 -0.001 0.000 0.266 593 T C 1.332 176.135 174.700 0.173 0.000 1.040 593 T CA 1.608 63.831 62.100 0.206 0.000 1.141 593 T CB -0.712 68.251 68.868 0.159 0.000 0.868 593 T HN 0.204 nan 8.240 nan 0.000 0.444 594 Y N 2.876 123.209 120.300 0.055 0.000 2.070 594 Y HA -0.238 4.312 4.550 -0.001 0.000 0.280 594 Y C 2.253 178.167 175.900 0.024 0.000 1.148 594 Y CA 1.630 59.739 58.100 0.016 0.000 1.125 594 Y CB -0.581 37.864 38.460 -0.026 0.000 0.975 594 Y HN 0.093 nan 8.280 nan 0.000 0.492 595 N N 0.551 119.328 118.700 0.128 0.000 2.094 595 N HA -0.229 4.511 4.740 -0.001 0.000 0.191 595 N C 1.935 177.462 175.510 0.028 0.000 1.023 595 N CA 1.727 54.804 53.050 0.044 0.000 0.857 595 N CB -0.906 37.650 38.487 0.114 0.000 1.013 595 N HN 0.578 nan 8.380 nan 0.000 0.426 596 A N 1.149 124.034 122.820 0.108 0.000 1.873 596 A HA -0.128 4.191 4.320 -0.001 0.000 0.215 596 A C 2.099 179.680 177.584 -0.004 0.000 1.186 596 A CA 1.444 53.528 52.037 0.078 0.000 0.616 596 A CB -0.503 18.563 19.000 0.110 0.000 0.823 596 A HN 0.357 nan 8.150 nan 0.000 0.442 597 E N -0.334 119.843 120.200 -0.038 0.000 2.047 597 E HA -0.124 4.225 4.350 -0.001 0.000 0.191 597 E C 2.017 178.539 176.600 -0.129 0.000 0.987 597 E CA 0.876 57.234 56.400 -0.069 0.000 0.799 597 E CB -0.267 29.398 29.700 -0.059 0.000 0.752 597 E HN 0.472 nan 8.360 nan 0.000 0.449 598 L N 1.349 122.419 121.223 -0.255 0.000 2.046 598 L HA -0.155 4.184 4.340 -0.001 0.000 0.208 598 L C 2.382 179.155 176.870 -0.162 0.000 1.077 598 L CA 1.245 55.907 54.840 -0.297 0.000 0.747 598 L CB -0.447 41.241 42.059 -0.618 0.000 0.896 598 L HN 0.209 nan 8.230 nan 0.000 0.432 599 L N -0.472 120.682 121.223 -0.116 0.000 1.994 599 L HA -0.169 4.171 4.340 -0.001 0.000 0.208 599 L C 2.488 179.332 176.870 -0.044 0.000 1.071 599 L CA 1.710 56.517 54.840 -0.055 0.000 0.745 599 L CB -0.750 41.301 42.059 -0.013 0.000 0.892 599 L HN 0.017 nan 8.230 nan 0.000 0.431 600 V N -0.362 119.529 119.914 -0.038 0.000 2.287 600 V HA -0.319 3.801 4.120 -0.001 0.000 0.248 600 V C 2.587 178.660 176.094 -0.034 0.000 1.053 600 V CA 1.950 64.233 62.300 -0.028 0.000 1.027 600 V CB -0.640 31.172 31.823 -0.020 0.000 0.646 600 V HN 0.486 nan 8.190 nan 0.000 0.447 601 L N -0.797 120.399 121.223 -0.046 0.000 1.990 601 L HA -0.233 4.107 4.340 -0.001 0.000 0.213 601 L C 2.416 179.264 176.870 -0.037 0.000 1.072 601 L CA 1.986 56.800 54.840 -0.043 0.000 0.755 601 L CB -0.309 41.714 42.059 -0.059 0.000 0.889 601 L HN 0.309 nan 8.230 nan 0.000 0.432 602 L N -0.382 120.815 121.223 -0.045 0.000 2.093 602 L HA -0.157 4.183 4.340 -0.001 0.000 0.208 602 L C 2.590 179.444 176.870 -0.027 0.000 1.085 602 L CA 1.446 56.265 54.840 -0.034 0.000 0.755 602 L CB -0.926 41.110 42.059 -0.038 0.000 0.904 602 L HN 0.224 nan 8.230 nan 0.000 0.435 603 E N -0.612 119.569 120.200 -0.031 0.000 2.216 603 E HA -0.097 4.253 4.350 -0.001 0.000 0.192 603 E C 1.879 178.460 176.600 -0.030 0.000 0.988 603 E CA 0.339 56.718 56.400 -0.035 0.000 0.834 603 E CB -0.223 29.453 29.700 -0.040 0.000 0.772 603 E HN 0.468 nan 8.360 nan 0.000 0.479 604 N N 1.238 119.925 118.700 -0.022 0.000 2.120 604 N HA -0.179 4.561 4.740 -0.001 0.000 0.188 604 N C 1.819 177.326 175.510 -0.004 0.000 1.024 604 N CA 1.054 54.096 53.050 -0.013 0.000 0.852 604 N CB -0.222 38.259 38.487 -0.011 0.000 1.003 604 N HN 0.206 nan 8.380 nan 0.000 0.424 605 E N 1.133 121.330 120.200 -0.004 0.000 2.031 605 E HA -0.080 4.270 4.350 -0.001 0.000 0.193 605 E C 1.876 178.489 176.600 0.021 0.000 0.994 605 E CA 1.133 57.538 56.400 0.007 0.000 0.800 605 E CB 0.098 29.799 29.700 0.002 0.000 0.752 605 E HN 0.123 nan 8.360 nan 0.000 0.447 606 R N -0.226 120.280 120.500 0.009 0.000 2.091 606 R HA -0.086 4.254 4.340 -0.001 0.000 0.238 606 R C 2.447 178.754 176.300 0.012 0.000 1.136 606 R CA 1.732 57.841 56.100 0.015 0.000 0.959 606 R CB -1.180 29.106 30.300 -0.022 0.000 0.856 606 R HN 0.288 nan 8.270 nan 0.000 0.437 607 T N 2.194 116.733 114.554 -0.026 0.000 2.708 607 T HA -0.051 4.299 4.350 -0.001 0.000 0.266 607 T C 2.076 176.764 174.700 -0.018 0.000 1.037 607 T CA 1.028 63.092 62.100 -0.059 0.000 1.146 607 T CB -0.193 68.637 68.868 -0.064 0.000 0.865 607 T HN 0.130 nan 8.240 nan 0.000 0.435 608 L N 0.923 122.174 121.223 0.046 0.000 2.046 608 L HA -0.133 4.207 4.340 -0.001 0.000 0.208 608 L C 2.513 179.437 176.870 0.091 0.000 1.077 608 L CA 1.225 56.120 54.840 0.092 0.000 0.747 608 L CB -0.631 41.461 42.059 0.054 0.000 0.896 608 L HN 0.205 nan 8.230 nan 0.000 0.432 609 D N -0.277 120.188 120.400 0.107 0.000 2.144 609 D HA -0.205 4.435 4.640 -0.001 0.000 0.199 609 D C 1.917 178.279 176.300 0.103 0.000 0.984 609 D CA 1.085 55.198 54.000 0.188 0.000 0.834 609 D CB -0.177 40.781 40.800 0.263 0.000 0.955 609 D HN 0.189 nan 8.370 nan 0.000 0.465 610 F N 2.150 122.024 119.950 -0.127 0.000 2.065 610 F HA -0.259 4.268 4.527 -0.001 0.000 0.298 610 F C 2.406 178.048 175.800 -0.264 0.000 1.112 610 F CA 1.672 59.524 58.000 -0.246 0.000 1.212 610 F CB -0.446 38.375 39.000 -0.298 0.000 0.975 610 F HN 0.047 nan 8.300 nan 0.000 0.476 611 H N -0.546 118.405 119.070 -0.198 0.000 2.319 611 H HA -0.161 4.394 4.556 -0.001 0.000 0.299 611 H C 2.060 177.202 175.328 -0.309 0.000 1.092 611 H CA 1.719 57.609 56.048 -0.264 0.000 1.302 611 H CB -0.887 28.782 29.762 -0.155 0.000 1.373 611 H HN 0.311 nan 8.280 nan 0.000 0.497 612 D N 0.234 120.583 120.400 -0.085 0.000 2.123 612 D HA -0.143 4.497 4.640 -0.001 0.000 0.196 612 D C 2.435 178.552 176.300 -0.304 0.000 0.992 612 D CA 1.493 55.425 54.000 -0.114 0.000 0.833 612 D CB -0.153 40.690 40.800 0.071 0.000 0.954 612 D HN 0.198 nan 8.370 nan 0.000 0.455 613 S N -0.573 114.750 115.700 -0.628 0.000 2.382 613 S HA -0.136 4.334 4.470 -0.001 0.000 0.228 613 S C 1.766 175.980 174.600 -0.643 0.000 1.027 613 S CA 1.210 58.781 58.200 -1.049 0.000 0.991 613 S CB -0.276 62.072 63.200 -1.421 0.000 0.823 613 S HN 0.247 nan 8.310 nan 0.000 0.469 614 N N 1.161 119.450 118.700 -0.686 0.000 2.106 614 N HA -0.052 4.687 4.740 -0.001 0.000 0.188 614 N C 1.849 176.936 175.510 -0.706 0.000 1.029 614 N CA 1.395 53.986 53.050 -0.765 0.000 0.848 614 N CB -0.948 36.879 38.487 -1.099 0.000 1.007 614 N HN 0.276 nan 8.380 nan 0.000 0.423 615 V N 1.832 121.366 119.914 -0.633 0.000 2.255 615 V HA -0.260 3.860 4.120 -0.001 0.000 0.247 615 V C 2.498 178.468 176.094 -0.207 0.000 1.051 615 V CA 1.714 63.770 62.300 -0.408 0.000 1.018 615 V CB -0.506 31.138 31.823 -0.300 0.000 0.641 615 V HN 0.272 nan 8.190 nan 0.000 0.445 616 K N 1.079 121.372 120.400 -0.179 0.000 2.044 616 K HA -0.227 4.093 4.320 -0.001 0.000 0.210 616 K C 1.828 178.475 176.600 0.079 0.000 1.049 616 K CA 2.216 58.512 56.287 0.015 0.000 0.927 616 K CB -0.548 31.972 32.500 0.034 0.000 0.713 616 K HN 0.470 nan 8.250 nan 0.000 0.443 617 N N 0.414 119.074 118.700 -0.067 0.000 2.120 617 N HA -0.148 4.592 4.740 -0.001 0.000 0.188 617 N C 1.621 177.131 175.510 -0.001 0.000 1.024 617 N CA 1.262 54.290 53.050 -0.036 0.000 0.852 617 N CB -0.437 37.978 38.487 -0.118 0.000 1.003 617 N HN 0.188 nan 8.380 nan 0.000 0.424 618 L N 0.390 121.579 121.223 -0.056 0.000 2.042 618 L HA -0.160 4.179 4.340 -0.001 0.000 0.210 618 L C 2.141 179.069 176.870 0.096 0.000 1.076 618 L CA 1.496 56.324 54.840 -0.021 0.000 0.749 618 L CB -0.952 41.042 42.059 -0.108 0.000 0.893 618 L HN 0.144 nan 8.230 nan 0.000 0.432 619 Y N 0.545 120.884 120.300 0.065 0.000 2.070 619 Y HA -0.243 4.307 4.550 -0.001 0.000 0.279 619 Y C 2.504 178.510 175.900 0.176 0.000 1.134 619 Y CA 2.146 60.368 58.100 0.204 0.000 1.113 619 Y CB -0.279 38.370 38.460 0.314 0.000 0.981 619 Y HN 0.234 nan 8.280 nan 0.000 0.487 620 E N 0.795 121.150 120.200 0.260 0.000 2.147 620 E HA -0.281 4.069 4.350 -0.001 0.000 0.199 620 E C 2.103 178.698 176.600 -0.008 0.000 1.005 620 E CA 1.600 58.068 56.400 0.113 0.000 0.810 620 E CB -0.420 29.369 29.700 0.148 0.000 0.736 620 E HN 0.543 nan 8.360 nan 0.000 0.460 621 K N 0.872 121.271 120.400 -0.002 0.000 2.002 621 K HA -0.109 4.210 4.320 -0.001 0.000 0.209 621 K C 2.209 178.748 176.600 -0.102 0.000 1.048 621 K CA 1.292 57.563 56.287 -0.027 0.000 0.930 621 K CB -0.071 32.431 32.500 0.003 0.000 0.714 621 K HN -0.051 nan 8.250 nan 0.000 0.438 622 V N 1.966 121.790 119.914 -0.150 0.000 2.287 622 V HA -0.283 3.836 4.120 -0.001 0.000 0.248 622 V C 2.685 178.422 176.094 -0.594 0.000 1.053 622 V CA 2.237 64.336 62.300 -0.334 0.000 1.027 622 V CB -0.654 30.968 31.823 -0.334 0.000 0.646 622 V HN 0.455 nan 8.190 nan 0.000 0.447 623 R N 0.896 121.058 120.500 -0.563 0.000 2.094 623 R HA -0.213 4.127 4.340 -0.001 0.000 0.239 623 R C 2.434 178.594 176.300 -0.234 0.000 1.137 623 R CA 2.331 58.190 56.100 -0.401 0.000 0.943 623 R CB -0.517 29.699 30.300 -0.139 0.000 0.850 623 R HN 0.660 nan 8.270 nan 0.000 0.433 624 S N -0.319 115.297 115.700 -0.140 0.000 2.547 624 S HA -0.092 4.378 4.470 -0.001 0.000 0.235 624 S C 1.737 176.297 174.600 -0.067 0.000 0.980 624 S CA 0.642 58.800 58.200 -0.071 0.000 0.941 624 S CB 0.083 63.266 63.200 -0.027 0.000 0.763 624 S HN 0.462 nan 8.310 nan 0.000 0.532 625 Q N 0.453 120.171 119.800 -0.136 0.000 2.123 625 Q HA 0.217 4.557 4.340 -0.001 0.000 0.196 625 Q C 2.073 178.022 176.000 -0.086 0.000 0.958 625 Q CA 0.977 56.733 55.803 -0.079 0.000 0.841 625 Q CB -0.140 28.511 28.738 -0.145 0.000 0.915 625 Q HN 0.583 nan 8.270 nan 0.000 0.455 626 L N 0.182 121.219 121.223 -0.309 0.000 2.179 626 L HA -0.091 4.249 4.340 -0.001 0.000 0.208 626 L C 1.248 178.051 176.870 -0.112 0.000 1.096 626 L CA 0.594 55.245 54.840 -0.313 0.000 0.779 626 L CB -0.336 41.364 42.059 -0.599 0.000 0.922 626 L HN 0.178 nan 8.230 nan 0.000 0.443 627 K N -0.211 120.129 120.400 -0.100 0.000 3.478 627 K HA -0.331 3.989 4.320 -0.001 0.000 0.200 627 K C 1.221 177.796 176.600 -0.042 0.000 0.746 627 K CA 2.239 58.503 56.287 -0.038 0.000 0.572 627 K CB -1.109 31.397 32.500 0.011 0.000 0.767 627 K HN 0.289 nan 8.250 nan 0.000 0.790 628 N N 1.121 119.816 118.700 -0.010 0.000 2.405 628 N HA -0.007 4.733 4.740 -0.001 0.000 0.175 628 N C 0.809 176.319 175.510 -0.000 0.000 1.051 628 N CA 0.725 53.790 53.050 0.025 0.000 0.899 628 N CB -0.277 38.248 38.487 0.063 0.000 1.000 628 N HN 0.395 nan 8.380 nan 0.000 0.451 629 N N 0.770 119.435 118.700 -0.058 0.000 2.626 629 N HA 0.117 4.857 4.740 -0.001 0.000 0.193 629 N C 0.199 175.388 175.510 -0.534 0.000 1.213 629 N CA -0.057 52.926 53.050 -0.112 0.000 0.914 629 N CB 0.225 38.771 38.487 0.098 0.000 0.994 629 N HN 0.183 nan 8.380 nan 0.000 0.447 630 A N 0.908 123.238 122.820 -0.816 0.000 2.544 630 A HA 0.429 4.748 4.320 -0.001 0.000 0.291 630 A C -1.549 175.572 177.584 -0.771 0.000 1.055 630 A CA -1.043 50.334 52.037 -1.101 0.000 0.651 630 A CB 1.104 19.589 19.000 -0.859 0.000 1.296 630 A HN 0.185 nan 8.150 nan 0.000 0.431 631 K N 0.455 120.524 120.400 -0.552 0.000 2.267 631 K HA 0.713 5.033 4.320 -0.001 0.000 0.246 631 K C -0.923 175.552 176.600 -0.208 0.000 0.954 631 K CA -0.613 55.541 56.287 -0.222 0.000 0.824 631 K CB 2.086 34.566 32.500 -0.033 0.000 1.167 631 K HN 0.541 nan 8.250 nan 0.000 0.431 632 E N 2.547 122.624 120.200 -0.206 0.000 2.070 632 E HA 0.050 4.400 4.350 -0.001 0.000 0.282 632 E C 0.597 177.065 176.600 -0.220 0.000 1.104 632 E CA -0.391 55.806 56.400 -0.338 0.000 0.876 632 E CB 0.442 29.981 29.700 -0.268 0.000 1.055 632 E HN 0.484 nan 8.360 nan 0.000 0.401 633 I N 1.916 122.355 120.570 -0.219 0.000 2.286 633 I HA 0.036 4.206 4.170 -0.001 0.000 0.245 633 I C 1.253 177.310 176.117 -0.100 0.000 1.104 633 I CA 1.153 62.383 61.300 -0.117 0.000 1.397 633 I CB -1.338 36.615 38.000 -0.078 0.000 1.072 633 I HN 0.656 nan 8.210 nan 0.000 0.417 634 G N 0.316 109.043 108.800 -0.121 0.000 2.355 634 G HA2 -0.092 3.868 3.960 -0.001 0.000 0.619 634 G HA3 -0.092 3.868 3.960 -0.001 0.000 0.619 634 G C -0.049 174.850 174.900 -0.002 0.000 1.337 634 G CA -0.302 44.748 45.100 -0.083 0.000 0.993 634 G HN 0.131 nan 8.290 nan 0.000 0.599 635 N N -0.809 117.933 118.700 0.069 0.000 2.714 635 N HA -0.186 4.554 4.740 -0.001 0.000 0.250 635 N C 1.503 177.122 175.510 0.180 0.000 1.117 635 N CA 2.761 55.889 53.050 0.131 0.000 0.719 635 N CB -1.091 37.462 38.487 0.110 0.000 1.081 635 N HN 2.642 nan 8.380 nan 0.000 0.557 636 G N -1.095 107.818 108.800 0.189 0.000 2.221 636 G HA2 -0.332 3.627 3.960 -0.001 0.000 0.265 636 G HA3 -0.332 3.627 3.960 -0.001 0.000 0.265 636 G C 0.194 175.312 174.900 0.364 0.000 1.041 636 G CA 0.481 45.796 45.100 0.359 0.000 0.807 636 G HN 0.565 nan 8.290 nan 0.000 0.502 637 C N -0.571 118.788 119.300 0.098 0.000 2.411 637 C HA 0.819 5.278 4.460 -0.001 0.000 0.330 637 C C -0.099 174.751 174.990 -0.234 0.000 1.224 637 C CA -0.948 58.119 59.018 0.082 0.000 1.770 637 C CB 0.830 28.621 27.740 0.084 0.000 2.297 637 C HN 0.344 nan 8.230 nan 0.000 0.507 638 F N 1.424 121.335 119.950 -0.064 0.000 2.449 638 F HA 0.413 4.940 4.527 -0.001 0.000 0.342 638 F C 0.294 175.891 175.800 -0.339 0.000 1.127 638 F CA -0.480 57.355 58.000 -0.275 0.000 0.975 638 F CB 1.002 39.715 39.000 -0.477 0.000 1.146 638 F HN 0.557 nan 8.300 nan 0.000 0.444 639 E N 3.893 123.997 120.200 -0.160 0.000 2.081 639 E HA 0.354 4.703 4.350 -0.001 0.000 0.281 639 E C -0.781 175.682 176.600 -0.227 0.000 0.986 639 E CA -0.490 55.853 56.400 -0.094 0.000 0.796 639 E CB 0.658 30.348 29.700 -0.016 0.000 1.085 639 E HN 0.379 nan 8.360 nan 0.000 0.398 640 F N 2.491 122.364 119.950 -0.127 0.000 2.480 640 F HA 0.042 4.569 4.527 -0.001 0.000 0.319 640 F C 1.018 176.757 175.800 -0.102 0.000 1.230 640 F CA 0.456 58.306 58.000 -0.250 0.000 1.285 640 F CB 0.400 39.285 39.000 -0.191 0.000 1.208 640 F HN 0.628 nan 8.300 nan 0.000 0.579 641 Y N -1.451 118.860 120.300 0.018 0.000 2.609 641 Y HA -0.018 4.532 4.550 -0.001 0.000 0.281 641 Y C 1.006 176.947 175.900 0.068 0.000 1.132 641 Y CA -0.333 57.775 58.100 0.014 0.000 1.264 641 Y CB 0.136 38.586 38.460 -0.016 0.000 1.325 641 Y HN 0.523 nan 8.280 nan 0.000 0.514 642 H N -0.011 119.258 119.070 0.332 0.000 2.557 642 H HA 0.258 4.814 4.556 -0.001 0.000 0.236 642 H C -0.581 174.824 175.328 0.129 0.000 1.676 642 H CA -1.429 54.745 56.048 0.210 0.000 1.197 642 H CB -0.804 29.083 29.762 0.208 0.000 1.604 642 H HN -0.216 nan 8.280 nan 0.000 0.509 643 K N 0.208 120.745 120.400 0.228 0.000 4.292 643 K HA -0.227 4.093 4.320 -0.001 0.000 0.406 643 K C -0.321 176.315 176.600 0.060 0.000 0.806 643 K CA 0.423 56.776 56.287 0.109 0.000 0.847 643 K CB -1.316 31.235 32.500 0.085 0.000 1.958 643 K HN 0.730 nan 8.250 nan 0.000 0.291 644 c N 5.231 123.715 118.600 -0.193 0.000 2.225 644 c HA 0.147 4.717 4.570 -0.001 0.000 0.328 644 c C 0.621 174.591 174.090 -0.201 0.000 1.187 644 c CA -0.838 55.287 56.329 -0.339 0.000 1.665 644 c CB -0.770 40.995 42.510 -1.241 0.000 2.253 644 c HN 0.786 nan 8.230 nan 0.000 0.497 645 D N 3.552 123.900 120.400 -0.086 0.000 2.414 645 D HA 0.027 4.666 4.640 -0.001 0.000 0.251 645 D C 1.019 177.311 176.300 -0.013 0.000 1.252 645 D CA -0.306 53.670 54.000 -0.040 0.000 0.999 645 D CB 0.243 41.031 40.800 -0.021 0.000 1.093 645 D HN 0.648 nan 8.370 nan 0.000 0.515 646 N N -0.634 118.080 118.700 0.023 0.000 2.037 646 N HA -0.194 4.546 4.740 -0.001 0.000 0.196 646 N C 1.218 176.729 175.510 0.002 0.000 1.034 646 N CA 1.115 54.193 53.050 0.046 0.000 0.861 646 N CB 0.014 38.528 38.487 0.045 0.000 1.039 646 N HN 0.467 nan 8.380 nan 0.000 0.427 647 E N 0.332 120.527 120.200 -0.008 0.000 2.418 647 E HA -0.093 4.257 4.350 -0.001 0.000 0.197 647 E C 1.865 178.460 176.600 -0.009 0.000 1.026 647 E CA 0.132 56.522 56.400 -0.016 0.000 0.862 647 E CB -0.301 29.387 29.700 -0.019 0.000 0.799 647 E HN 0.427 nan 8.360 nan 0.000 0.518 648 c N 0.175 118.770 118.600 -0.008 0.000 2.505 648 c HA -0.013 4.557 4.570 -0.001 0.000 0.279 648 c C 2.434 176.543 174.090 0.033 0.000 1.316 648 c CA 0.126 56.468 56.329 0.022 0.000 1.720 648 c CB -0.590 41.911 42.510 -0.015 0.000 2.050 648 c HN 0.282 nan 8.230 nan 0.000 0.493 649 M N 1.043 120.630 119.600 -0.023 0.000 2.065 649 M HA -0.115 4.365 4.480 -0.001 0.000 0.259 649 M C 2.019 178.269 176.300 -0.082 0.000 1.069 649 M CA 2.065 57.347 55.300 -0.030 0.000 1.110 649 M CB -1.941 30.678 32.600 0.031 0.000 1.328 649 M HN 0.497 nan 8.290 nan 0.000 0.405 650 E N 1.175 121.327 120.200 -0.080 0.000 2.147 650 E HA -0.177 4.172 4.350 -0.001 0.000 0.199 650 E C 1.918 178.488 176.600 -0.050 0.000 1.005 650 E CA 2.401 58.749 56.400 -0.088 0.000 0.810 650 E CB -0.249 29.418 29.700 -0.055 0.000 0.736 650 E HN 0.567 nan 8.360 nan 0.000 0.460 651 S N -1.027 114.681 115.700 0.013 0.000 2.399 651 S HA -0.122 4.347 4.470 -0.001 0.000 0.231 651 S C 2.091 176.751 174.600 0.100 0.000 1.022 651 S CA 1.165 59.411 58.200 0.076 0.000 0.983 651 S CB -0.548 62.734 63.200 0.137 0.000 0.803 651 S HN 0.143 nan 8.310 nan 0.000 0.480 652 V N 2.391 122.327 119.914 0.036 0.000 2.358 652 V HA -0.123 3.997 4.120 -0.001 0.000 0.246 652 V C 2.892 178.889 176.094 -0.161 0.000 1.047 652 V CA 1.962 64.208 62.300 -0.090 0.000 1.035 652 V CB -0.836 30.870 31.823 -0.195 0.000 0.658 652 V HN 0.444 nan 8.190 nan 0.000 0.452 653 R N 1.882 122.203 120.500 -0.299 0.000 2.088 653 R HA -0.182 4.158 4.340 -0.001 0.000 0.232 653 R C 1.890 178.182 176.300 -0.013 0.000 1.136 653 R CA 1.959 57.861 56.100 -0.330 0.000 0.926 653 R CB -0.769 29.308 30.300 -0.372 0.000 0.837 653 R HN 0.764 nan 8.270 nan 0.000 0.429 654 N N 0.329 119.026 118.700 -0.005 0.000 2.627 654 N HA 0.010 4.749 4.740 -0.001 0.000 0.196 654 N C 0.760 176.299 175.510 0.048 0.000 1.268 654 N CA 0.894 53.966 53.050 0.038 0.000 0.904 654 N CB -0.032 38.470 38.487 0.026 0.000 1.016 654 N HN 0.435 nan 8.380 nan 0.000 0.448 655 G N -0.895 107.935 108.800 0.050 0.000 2.187 655 G HA2 -0.392 3.568 3.960 -0.001 0.000 0.261 655 G HA3 -0.392 3.568 3.960 -0.001 0.000 0.261 655 G C 0.986 175.934 174.900 0.081 0.000 1.000 655 G CA 1.242 46.380 45.100 0.064 0.000 0.718 655 G HN 0.659 nan 8.290 nan 0.000 0.519 656 T N -3.957 110.648 114.554 0.085 0.000 2.901 656 T HA 0.016 4.365 4.350 -0.001 0.000 0.252 656 T C 1.776 176.551 174.700 0.125 0.000 1.035 656 T CA 1.244 63.389 62.100 0.076 0.000 1.142 656 T CB -0.228 68.665 68.868 0.042 0.000 0.869 656 T HN 1.156 nan 8.240 nan 0.000 0.442 657 Y N 3.112 123.420 120.300 0.012 0.000 1.923 657 Y HA -0.465 4.085 4.550 -0.001 0.000 0.135 657 Y C 0.516 176.453 175.900 0.061 0.000 1.019 657 Y CA 2.383 60.509 58.100 0.043 0.000 0.700 657 Y CB -1.465 37.032 38.460 0.062 0.000 0.557 657 Y HN 0.605 nan 8.280 nan 0.000 0.680 658 D N -1.075 119.390 120.400 0.109 0.000 4.307 658 D HA -0.260 4.379 4.640 -0.001 0.000 0.231 658 D C -1.078 175.138 176.300 -0.140 0.000 1.031 658 D CA 1.710 55.720 54.000 0.016 0.000 1.233 658 D CB -1.099 39.703 40.800 0.004 0.000 0.755 658 D HN 0.560 nan 8.370 nan 0.000 0.379 659 Y N 2.942 123.112 120.300 -0.216 0.000 2.241 659 Y HA 0.288 4.837 4.550 -0.001 0.000 0.320 659 Y C -2.315 173.593 175.900 0.014 0.000 1.206 659 Y CA -1.987 55.991 58.100 -0.205 0.000 1.370 659 Y CB 0.866 39.042 38.460 -0.473 0.000 1.257 659 Y HN 0.250 nan 8.280 nan 0.000 0.403 660 P HA 0.000 nan 4.420 nan 0.000 0.216 660 P CA 0.000 63.169 63.100 0.115 0.000 0.800 660 P CB 0.000 31.775 31.700 0.126 0.000 0.726