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 1rvz_1_J DATA FIRST_RESID 501 DATA SEQUENCE GLFGAIAGFI EGGWTGMIDG WYGYHHQNEQ GSGYAADQKS TQNAINGITN DATA SEQUENCE KVNSVIEKMN IQFTAVGKEF NKLEKRMENL NNKVDDGFLD IWTYNAELLV DATA SEQUENCE LLENERTLDF HDSNVKNLYE KVKSQLKNNA 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 0.000 0.000 0.244 501 G C 0.000 174.883 174.900 -0.028 0.000 0.946 501 G CA 0.000 45.089 45.100 -0.018 0.000 0.502 502 L N -0.486 120.723 121.223 -0.025 0.000 2.156 502 L HA 0.376 4.717 4.340 0.000 0.000 0.208 502 L C 1.759 178.410 176.870 -0.364 0.000 1.095 502 L CA 1.698 56.427 54.840 -0.186 0.000 0.770 502 L CB -0.431 41.501 42.059 -0.212 0.000 0.914 502 L HN 0.490 nan 8.230 nan 0.000 0.439 503 F N -1.170 118.767 119.950 -0.021 0.000 2.653 503 F HA 0.382 4.909 4.527 0.000 0.000 0.304 503 F C 1.840 177.644 175.800 0.007 0.000 1.092 503 F CA 0.413 58.409 58.000 -0.006 0.000 1.279 503 F CB 0.042 39.033 39.000 -0.016 0.000 1.044 503 F HN 0.111 nan 8.300 nan 0.000 0.564 504 G N 0.402 109.252 108.800 0.084 0.000 2.284 504 G HA2 -0.405 3.555 3.960 0.000 0.000 0.261 504 G HA3 -0.405 3.555 3.960 0.000 0.000 0.261 504 G C 1.379 176.222 174.900 -0.095 0.000 0.997 504 G CA 0.555 45.694 45.100 0.064 0.000 0.621 504 G HN 0.551 nan 8.290 nan 0.000 0.534 505 A N 0.759 123.444 122.820 -0.226 0.000 1.822 505 A HA 0.513 4.833 4.320 0.000 0.000 0.214 505 A C 1.396 178.643 177.584 -0.561 0.000 1.245 505 A CA 1.109 52.717 52.037 -0.714 0.000 0.608 505 A CB -0.479 18.226 19.000 -0.491 0.000 0.896 505 A HN 0.928 nan 8.150 nan 0.000 0.457 506 I N -0.230 120.139 120.570 -0.335 0.000 2.826 506 I HA 0.096 4.266 4.170 0.000 0.000 0.295 506 I C 1.419 177.416 176.117 -0.200 0.000 1.213 506 I CA 0.779 61.926 61.300 -0.255 0.000 1.436 506 I CB 0.245 38.145 38.000 -0.167 0.000 1.348 506 I HN 0.749 nan 8.210 nan 0.000 0.570 507 A N 4.154 126.862 122.820 -0.186 0.000 2.790 507 A HA -0.198 4.122 4.320 0.000 0.000 0.277 507 A C 0.977 178.488 177.584 -0.121 0.000 1.435 507 A CA 1.283 53.243 52.037 -0.128 0.000 0.877 507 A CB -2.138 16.808 19.000 -0.091 0.000 1.007 507 A HN 1.067 nan 8.150 nan 0.000 0.613 508 G N -1.247 107.443 108.800 -0.182 0.000 3.267 508 G HA2 0.479 4.440 3.960 0.000 0.000 0.200 508 G HA3 0.479 4.440 3.960 0.000 0.000 0.200 508 G C 0.643 175.480 174.900 -0.106 0.000 1.603 508 G CA 0.209 45.229 45.100 -0.133 0.000 0.753 508 G HN 1.142 nan 8.290 nan 0.000 0.755 509 F N 0.349 120.231 119.950 -0.113 0.000 2.771 509 F HA 0.469 4.996 4.527 0.000 0.000 0.299 509 F C 0.469 176.174 175.800 -0.158 0.000 1.177 509 F CA -0.272 57.644 58.000 -0.139 0.000 1.450 509 F CB -0.222 38.670 39.000 -0.180 0.000 1.114 509 F HN -0.110 nan 8.300 nan 0.000 0.587 510 I N 1.182 121.515 120.570 -0.394 0.000 2.750 510 I HA 0.140 4.310 4.170 0.000 0.000 0.279 510 I C 0.726 176.710 176.117 -0.222 0.000 1.206 510 I CA -0.388 60.724 61.300 -0.312 0.000 1.101 510 I CB 0.670 38.364 38.000 -0.510 0.000 1.431 510 I HN 0.080 nan 8.210 nan 0.000 0.551 511 E N 3.002 123.136 120.200 -0.111 0.000 2.132 511 E HA -0.220 4.130 4.350 0.000 0.000 0.218 511 E C 1.170 177.719 176.600 -0.085 0.000 1.058 511 E CA 1.710 58.065 56.400 -0.075 0.000 0.882 511 E CB 0.055 29.740 29.700 -0.024 0.000 0.774 511 E HN 0.731 nan 8.360 nan 0.000 0.467 512 G N -1.114 107.639 108.800 -0.077 0.000 2.818 512 G HA2 0.560 4.520 3.960 0.000 0.000 0.286 512 G HA3 0.560 4.520 3.960 0.000 0.000 0.286 512 G C -0.562 174.248 174.900 -0.151 0.000 1.364 512 G CA -0.313 44.742 45.100 -0.076 0.000 0.938 512 G HN 0.272 nan 8.290 nan 0.000 0.490 513 G N -1.792 106.938 108.800 -0.117 0.000 2.557 513 G HA2 0.525 4.486 3.960 0.000 0.000 0.302 513 G HA3 0.525 4.486 3.960 0.000 0.000 0.302 513 G C -1.274 173.641 174.900 0.025 0.000 1.311 513 G CA -0.648 44.337 45.100 -0.191 0.000 1.030 513 G HN 0.390 nan 8.290 nan 0.000 0.509 514 W N 0.934 122.235 121.300 0.002 0.000 2.362 514 W HA 0.353 5.013 4.660 0.000 0.000 0.316 514 W C 1.064 177.493 176.519 -0.149 0.000 1.024 514 W CA -1.021 56.295 57.345 -0.048 0.000 1.270 514 W CB 0.556 29.998 29.460 -0.030 0.000 1.273 514 W HN 0.670 nan 8.180 nan 0.000 0.424 515 T N -1.663 112.942 114.554 0.084 0.000 3.072 515 T HA -0.047 4.303 4.350 0.000 0.000 0.266 515 T C 1.837 176.461 174.700 -0.126 0.000 1.127 515 T CA 1.275 63.371 62.100 -0.007 0.000 1.107 515 T CB 0.104 68.978 68.868 0.010 0.000 0.910 515 T HN 0.441 nan 8.240 nan 0.000 0.513 516 G N 0.747 109.345 108.800 -0.337 0.000 2.484 516 G HA2 0.190 4.151 3.960 0.000 0.000 0.218 516 G HA3 0.190 4.151 3.960 0.000 0.000 0.218 516 G C 0.609 175.080 174.900 -0.716 0.000 1.130 516 G CA -0.217 44.444 45.100 -0.732 0.000 0.784 516 G HN 0.449 nan 8.290 nan 0.000 0.543 517 M N 0.933 120.264 119.600 -0.448 0.000 2.180 517 M HA 0.403 4.883 4.480 0.000 0.000 0.358 517 M C 0.383 176.653 176.300 -0.049 0.000 1.233 517 M CA 0.054 55.286 55.300 -0.112 0.000 1.114 517 M CB 1.416 34.101 32.600 0.141 0.000 1.594 517 M HN 0.274 nan 8.290 nan 0.000 0.467 518 I N -1.724 118.831 120.570 -0.025 0.000 3.809 518 I HA 0.280 4.450 4.170 0.000 0.000 0.325 518 I C -0.522 175.568 176.117 -0.045 0.000 1.447 518 I CA -0.258 61.021 61.300 -0.036 0.000 1.027 518 I CB 0.405 38.384 38.000 -0.036 0.000 1.567 518 I HN 0.469 nan 8.210 nan 0.000 0.616 519 D N 1.567 121.947 120.400 -0.034 0.000 2.474 519 D HA 0.414 5.054 4.640 0.000 0.000 0.213 519 D C 0.913 177.145 176.300 -0.113 0.000 1.120 519 D CA 0.575 54.544 54.000 -0.051 0.000 0.836 519 D CB 2.172 42.975 40.800 0.004 0.000 1.019 519 D HN 0.581 nan 8.370 nan 0.000 0.507 520 G N -0.520 108.193 108.800 -0.145 0.000 2.340 520 G HA2 0.113 4.073 3.960 0.000 0.000 0.299 520 G HA3 0.113 4.073 3.960 0.000 0.000 0.299 520 G C -0.945 173.809 174.900 -0.243 0.000 1.291 520 G CA -0.635 44.295 45.100 -0.283 0.000 0.841 520 G HN -0.089 nan 8.290 nan 0.000 0.500 521 W N -0.329 120.725 121.300 -0.410 0.000 2.630 521 W HA 0.331 4.991 4.660 0.000 0.000 0.271 521 W C 0.109 176.342 176.519 -0.476 0.000 1.244 521 W CA 0.232 57.223 57.345 -0.589 0.000 1.353 521 W CB -0.220 28.634 29.460 -1.010 0.000 1.080 521 W HN 0.338 nan 8.180 nan 0.000 0.594 522 Y N -0.201 120.175 120.300 0.127 0.000 2.376 522 Y HA 0.690 5.240 4.550 0.000 0.000 0.340 522 Y C 0.703 176.588 175.900 -0.025 0.000 0.965 522 Y CA -0.831 57.263 58.100 -0.009 0.000 1.078 522 Y CB 1.638 40.075 38.460 -0.040 0.000 1.193 522 Y HN -0.185 nan 8.280 nan 0.000 0.452 523 G N 1.077 109.927 108.800 0.084 0.000 2.634 523 G HA2 0.597 4.557 3.960 0.000 0.000 0.309 523 G HA3 0.597 4.557 3.960 0.000 0.000 0.309 523 G C -2.226 172.736 174.900 0.103 0.000 1.299 523 G CA -0.780 44.376 45.100 0.094 0.000 0.798 523 G HN 0.411 nan 8.290 nan 0.000 0.490 524 Y N -1.123 119.491 120.300 0.524 0.000 2.693 524 Y HA 0.790 5.340 4.550 0.000 0.000 0.331 524 Y C -0.199 175.955 175.900 0.424 0.000 1.092 524 Y CA -1.146 57.278 58.100 0.541 0.000 1.131 524 Y CB 1.995 40.640 38.460 0.308 0.000 1.318 524 Y HN 0.611 nan 8.280 nan 0.000 0.510 525 H N 1.403 120.679 119.070 0.344 0.000 3.017 525 H HA 0.243 4.799 4.556 0.000 0.000 0.340 525 H C -1.489 173.908 175.328 0.114 0.000 1.014 525 H CA -0.711 55.293 56.048 -0.074 0.000 1.341 525 H CB 0.884 30.237 29.762 -0.681 0.000 1.739 525 H HN 0.912 nan 8.280 nan 0.000 0.506 526 H N 2.563 121.602 119.070 -0.052 0.000 2.525 526 H HA 0.282 4.838 4.556 0.000 0.000 0.340 526 H C -0.373 174.977 175.328 0.037 0.000 1.168 526 H CA -0.946 55.124 56.048 0.037 0.000 1.247 526 H CB 1.765 31.494 29.762 -0.056 0.000 1.568 526 H HN 0.629 nan 8.280 nan 0.000 0.536 527 Q N 1.662 121.474 119.800 0.021 0.000 2.144 527 Q HA 0.098 4.438 4.340 0.000 0.000 0.305 527 Q C -1.019 174.952 176.000 -0.048 0.000 0.876 527 Q CA -0.666 55.113 55.803 -0.041 0.000 1.130 527 Q CB 0.070 28.835 28.738 0.046 0.000 1.267 527 Q HN 0.732 nan 8.270 nan 0.000 0.433 528 N N -0.848 117.814 118.700 -0.064 0.000 2.524 528 N HA 0.026 4.766 4.740 0.000 0.000 0.283 528 N C 0.503 175.985 175.510 -0.046 0.000 1.142 528 N CA -0.123 52.900 53.050 -0.045 0.000 0.984 528 N CB 0.758 39.221 38.487 -0.038 0.000 1.155 528 N HN 0.113 nan 8.380 nan 0.000 0.467 529 E N 0.809 120.992 120.200 -0.027 0.000 2.172 529 E HA -0.387 3.963 4.350 0.000 0.000 0.213 529 E C 0.982 177.564 176.600 -0.030 0.000 1.051 529 E CA 2.114 58.500 56.400 -0.023 0.000 0.860 529 E CB -0.396 29.298 29.700 -0.010 0.000 0.755 529 E HN 0.731 nan 8.360 nan 0.000 0.462 530 Q N 0.411 120.198 119.800 -0.022 0.000 2.585 530 Q HA -0.022 4.318 4.340 0.000 0.000 0.219 530 Q C 0.797 176.775 176.000 -0.036 0.000 0.984 530 Q CA 0.635 56.427 55.803 -0.017 0.000 0.915 530 Q CB -0.093 28.646 28.738 0.002 0.000 0.967 530 Q HN 0.348 nan 8.270 nan 0.000 0.530 531 G N -0.921 107.832 108.800 -0.079 0.000 2.381 531 G HA2 -0.047 3.913 3.960 0.000 0.000 0.672 531 G HA3 -0.047 3.913 3.960 0.000 0.000 0.672 531 G C -0.820 173.891 174.900 -0.316 0.000 1.324 531 G CA -0.521 44.499 45.100 -0.135 0.000 0.975 531 G HN 0.070 nan 8.290 nan 0.000 0.593 532 S N -1.292 114.184 115.700 -0.372 0.000 2.667 532 S HA 1.021 5.492 4.470 0.000 0.000 0.292 532 S C 0.613 174.777 174.600 -0.726 0.000 1.108 532 S CA 0.673 58.473 58.200 -0.667 0.000 0.992 532 S CB 1.302 64.278 63.200 -0.373 0.000 1.269 532 S HN 2.572 nan 8.310 nan 0.000 0.528 533 G N -0.492 107.770 108.800 -0.897 0.000 2.317 533 G HA2 0.267 4.227 3.960 0.000 0.000 0.445 533 G HA3 0.267 4.227 3.960 0.000 0.000 0.445 533 G C -2.038 172.542 174.900 -0.533 0.000 1.486 533 G CA -1.027 43.794 45.100 -0.466 0.000 0.991 533 G HN 0.395 nan 8.290 nan 0.000 0.660 534 Y N -0.242 119.962 120.300 -0.160 0.000 2.488 534 Y HA 0.799 5.349 4.550 0.000 0.000 0.325 534 Y C 0.814 176.759 175.900 0.075 0.000 1.204 534 Y CA 0.152 58.227 58.100 -0.043 0.000 1.229 534 Y CB 2.304 40.764 38.460 0.000 0.000 1.274 534 Y HN 1.336 nan 8.280 nan 0.000 0.493 535 A N 0.667 123.697 122.820 0.350 0.000 2.512 535 A HA 0.724 5.044 4.320 0.000 0.000 0.294 535 A C -1.338 176.463 177.584 0.362 0.000 1.054 535 A CA -0.494 51.703 52.037 0.266 0.000 0.756 535 A CB 0.227 19.316 19.000 0.148 0.000 1.293 535 A HN 0.923 nan 8.150 nan 0.000 0.395 536 A N 1.710 124.677 122.820 0.246 0.000 2.354 536 A HA 0.556 4.876 4.320 0.000 0.000 0.269 536 A C 0.042 177.772 177.584 0.244 0.000 1.109 536 A CA -0.145 52.020 52.037 0.212 0.000 0.800 536 A CB 0.278 19.333 19.000 0.091 0.000 1.045 536 A HN 0.775 nan 8.150 nan 0.000 0.489 537 D N 2.404 122.955 120.400 0.252 0.000 2.393 537 D HA 0.066 4.707 4.640 0.000 0.000 0.232 537 D C 0.536 176.939 176.300 0.172 0.000 1.192 537 D CA -0.326 53.852 54.000 0.298 0.000 0.882 537 D CB 0.725 41.692 40.800 0.277 0.000 1.038 537 D HN 0.490 nan 8.370 nan 0.000 0.499 538 Q N 3.252 123.128 119.800 0.127 0.000 2.061 538 Q HA -0.198 4.142 4.340 0.000 0.000 0.204 538 Q C 1.657 177.707 176.000 0.083 0.000 0.984 538 Q CA 1.235 57.081 55.803 0.070 0.000 0.846 538 Q CB -0.230 28.536 28.738 0.047 0.000 0.902 538 Q HN 0.431 nan 8.270 nan 0.000 0.421 539 K N 0.805 121.267 120.400 0.102 0.000 2.015 539 K HA -0.138 4.182 4.320 0.000 0.000 0.216 539 K C 2.249 178.925 176.600 0.126 0.000 1.052 539 K CA 2.101 58.448 56.287 0.099 0.000 0.937 539 K CB -0.541 32.019 32.500 0.099 0.000 0.719 539 K HN 0.062 nan 8.250 nan 0.000 0.446 540 S N -0.526 115.276 115.700 0.169 0.000 2.343 540 S HA -0.129 4.341 4.470 0.000 0.000 0.219 540 S C 1.991 176.800 174.600 0.349 0.000 1.033 540 S CA 1.857 60.208 58.200 0.252 0.000 1.014 540 S CB -0.696 62.689 63.200 0.309 0.000 0.915 540 S HN 0.509 nan 8.310 nan 0.000 0.435 541 T N 1.659 116.364 114.554 0.252 0.000 2.737 541 T HA -0.173 4.177 4.350 0.000 0.000 0.269 541 T C 1.961 176.679 174.700 0.029 0.000 1.040 541 T CA 1.651 63.763 62.100 0.020 0.000 1.142 541 T CB -0.340 68.428 68.868 -0.166 0.000 0.861 541 T HN 0.235 nan 8.240 nan 0.000 0.456 542 Q N 1.297 121.127 119.800 0.049 0.000 2.079 542 Q HA -0.016 4.324 4.340 0.000 0.000 0.200 542 Q C 2.196 178.260 176.000 0.106 0.000 0.974 542 Q CA 1.344 57.170 55.803 0.039 0.000 0.840 542 Q CB -0.397 28.360 28.738 0.032 0.000 0.898 542 Q HN 0.397 nan 8.270 nan 0.000 0.430 543 N N -0.043 118.745 118.700 0.147 0.000 2.120 543 N HA -0.128 4.612 4.740 0.000 0.000 0.188 543 N C 1.497 177.174 175.510 0.278 0.000 1.024 543 N CA 1.409 54.567 53.050 0.180 0.000 0.852 543 N CB -0.420 38.167 38.487 0.167 0.000 1.003 543 N HN 0.366 nan 8.380 nan 0.000 0.424 544 A N 1.396 124.422 122.820 0.343 0.000 1.902 544 A HA -0.064 4.256 4.320 0.000 0.000 0.217 544 A C 2.337 180.255 177.584 0.557 0.000 1.181 544 A CA 0.877 53.217 52.037 0.504 0.000 0.623 544 A CB -0.604 18.768 19.000 0.621 0.000 0.818 544 A HN 0.200 nan 8.150 nan 0.000 0.443 545 I N 0.059 120.853 120.570 0.375 0.000 2.252 545 I HA -0.244 3.926 4.170 0.000 0.000 0.245 545 I C 2.008 178.246 176.117 0.202 0.000 1.102 545 I CA 1.116 62.565 61.300 0.248 0.000 1.385 545 I CB -0.463 37.526 38.000 -0.019 0.000 1.064 545 I HN 0.322 nan 8.210 nan 0.000 0.414 546 N N 1.171 119.969 118.700 0.164 0.000 2.166 546 N HA -0.114 4.626 4.740 0.000 0.000 0.186 546 N C 1.871 177.456 175.510 0.125 0.000 1.019 546 N CA 1.603 54.725 53.050 0.120 0.000 0.856 546 N CB -0.686 37.859 38.487 0.097 0.000 0.993 546 N HN 0.414 nan 8.380 nan 0.000 0.426 547 G N 1.909 110.816 108.800 0.179 0.000 2.414 547 G HA2 -0.123 3.837 3.960 0.000 0.000 0.215 547 G HA3 -0.123 3.837 3.960 0.000 0.000 0.215 547 G C 1.459 176.397 174.900 0.064 0.000 1.188 547 G CA 0.257 45.416 45.100 0.099 0.000 0.783 547 G HN 0.129 nan 8.290 nan 0.000 0.537 548 I N 1.650 122.326 120.570 0.176 0.000 2.286 548 I HA -0.119 4.051 4.170 0.000 0.000 0.248 548 I C 2.867 179.056 176.117 0.119 0.000 1.115 548 I CA 1.399 62.787 61.300 0.147 0.000 1.392 548 I CB -1.575 36.593 38.000 0.279 0.000 1.065 548 I HN 0.100 nan 8.210 nan 0.000 0.418 549 T N 0.701 115.337 114.554 0.136 0.000 2.788 549 T HA -0.177 4.173 4.350 0.000 0.000 0.268 549 T C 1.761 176.493 174.700 0.054 0.000 1.044 549 T CA 1.736 63.892 62.100 0.093 0.000 1.139 549 T CB -0.349 68.568 68.868 0.082 0.000 0.867 549 T HN 0.288 nan 8.240 nan 0.000 0.454 550 N N 0.877 119.603 118.700 0.044 0.000 2.188 550 N HA -0.047 4.693 4.740 0.000 0.000 0.184 550 N C 1.770 177.282 175.510 0.003 0.000 1.018 550 N CA 1.035 54.096 53.050 0.018 0.000 0.858 550 N CB -0.072 38.421 38.487 0.010 0.000 0.989 550 N HN 0.328 nan 8.380 nan 0.000 0.426 551 K N -0.084 120.312 120.400 -0.007 0.000 2.026 551 K HA -0.066 4.254 4.320 0.000 0.000 0.208 551 K C 1.604 178.202 176.600 -0.003 0.000 1.048 551 K CA 1.198 57.471 56.287 -0.023 0.000 0.929 551 K CB -0.128 32.343 32.500 -0.049 0.000 0.713 551 K HN 0.011 nan 8.250 nan 0.000 0.439 552 V N 2.315 122.238 119.914 0.015 0.000 2.407 552 V HA -0.229 3.891 4.120 0.000 0.000 0.248 552 V C 1.961 178.063 176.094 0.013 0.000 1.055 552 V CA 1.780 64.092 62.300 0.019 0.000 1.049 552 V CB -0.591 31.254 31.823 0.037 0.000 0.662 552 V HN 0.410 nan 8.190 nan 0.000 0.455 553 N N -0.078 118.630 118.700 0.013 0.000 2.270 553 N HA -0.089 4.651 4.740 0.000 0.000 0.181 553 N C 2.103 177.615 175.510 0.003 0.000 1.016 553 N CA 1.479 54.534 53.050 0.008 0.000 0.870 553 N CB -0.168 38.325 38.487 0.011 0.000 0.979 553 N HN 0.376 nan 8.380 nan 0.000 0.431 554 S N 0.467 116.169 115.700 0.003 0.000 2.355 554 S HA -0.036 4.434 4.470 0.000 0.000 0.222 554 S C 2.261 176.864 174.600 0.005 0.000 1.031 554 S CA 0.620 58.822 58.200 0.002 0.000 0.993 554 S CB -0.190 63.009 63.200 -0.002 0.000 0.859 554 S HN 0.057 nan 8.310 nan 0.000 0.453 555 V N 2.184 122.100 119.914 0.004 0.000 2.332 555 V HA -0.199 3.922 4.120 0.000 0.000 0.248 555 V C 2.045 178.139 176.094 0.001 0.000 1.055 555 V CA 1.645 63.950 62.300 0.009 0.000 1.038 555 V CB -0.667 31.160 31.823 0.007 0.000 0.651 555 V HN 0.445 nan 8.190 nan 0.000 0.450 556 I N -0.342 120.224 120.570 -0.006 0.000 2.202 556 I HA -0.233 3.937 4.170 0.000 0.000 0.242 556 I C 2.540 178.641 176.117 -0.026 0.000 1.091 556 I CA 1.638 62.926 61.300 -0.020 0.000 1.368 556 I CB -0.396 37.594 38.000 -0.017 0.000 1.058 556 I HN 0.341 nan 8.210 nan 0.000 0.410 557 E N 0.673 120.864 120.200 -0.014 0.000 2.153 557 E HA -0.204 4.146 4.350 0.000 0.000 0.194 557 E C 1.997 178.591 176.600 -0.010 0.000 0.988 557 E CA 0.848 57.241 56.400 -0.013 0.000 0.811 557 E CB 0.106 29.804 29.700 -0.003 0.000 0.746 557 E HN 0.234 nan 8.360 nan 0.000 0.466 558 K N -0.129 120.272 120.400 0.001 0.000 2.283 558 K HA -0.021 4.300 4.320 0.000 0.000 0.202 558 K C 0.760 177.356 176.600 -0.007 0.000 1.048 558 K CA 0.628 56.927 56.287 0.019 0.000 0.948 558 K CB 0.149 32.678 32.500 0.049 0.000 0.742 558 K HN 0.148 nan 8.250 nan 0.000 0.458 559 M N 2.663 122.230 119.600 -0.055 0.000 3.590 559 M HA 0.059 4.539 4.480 0.000 0.000 0.214 559 M C -0.368 175.836 176.300 -0.161 0.000 1.306 559 M CA -0.614 54.593 55.300 -0.155 0.000 1.479 559 M CB -1.393 31.109 32.600 -0.164 0.000 1.083 559 M HN 0.173 nan 8.290 nan 0.000 0.617 560 N N 1.091 119.720 118.700 -0.119 0.000 2.265 560 N HA 0.069 4.809 4.740 0.000 0.000 0.231 560 N C 0.282 175.687 175.510 -0.175 0.000 1.266 560 N CA -0.392 52.598 53.050 -0.101 0.000 0.862 560 N CB 0.752 39.222 38.487 -0.028 0.000 1.100 560 N HN 0.527 nan 8.380 nan 0.000 0.439 561 I N -3.140 117.301 120.570 -0.215 0.000 2.872 561 I HA -0.068 4.102 4.170 0.000 0.000 0.291 561 I C 0.277 176.129 176.117 -0.441 0.000 1.216 561 I CA -0.351 60.730 61.300 -0.364 0.000 1.424 561 I CB 0.354 38.049 38.000 -0.509 0.000 1.351 561 I HN 0.642 nan 8.210 nan 0.000 0.592 562 Q N 4.586 124.154 119.800 -0.387 0.000 2.322 562 Q HA 0.367 4.707 4.340 0.000 0.000 0.256 562 Q C -1.365 174.443 176.000 -0.320 0.000 0.960 562 Q CA -0.559 55.084 55.803 -0.266 0.000 0.934 562 Q CB 0.751 29.374 28.738 -0.192 0.000 1.200 562 Q HN 0.629 nan 8.270 nan 0.000 0.435 563 F N 0.719 120.634 119.950 -0.058 0.000 2.362 563 F HA 0.214 4.741 4.527 0.000 0.000 0.311 563 F C 1.129 176.912 175.800 -0.028 0.000 1.161 563 F CA -0.521 57.456 58.000 -0.038 0.000 1.085 563 F CB 0.568 39.549 39.000 -0.031 0.000 1.311 563 F HN 0.368 nan 8.300 nan 0.000 0.524 564 T N 1.836 116.507 114.554 0.195 0.000 2.777 564 T HA 0.290 4.640 4.350 0.000 0.000 0.273 564 T C -0.240 174.510 174.700 0.085 0.000 1.016 564 T CA 0.541 62.701 62.100 0.101 0.000 1.156 564 T CB -0.508 68.412 68.868 0.087 0.000 1.019 564 T HN 0.697 nan 8.240 nan 0.000 0.503 565 A N 3.517 126.371 122.820 0.057 0.000 2.476 565 A HA 0.668 4.988 4.320 0.000 0.000 0.280 565 A C -0.189 177.423 177.584 0.047 0.000 1.081 565 A CA -0.788 51.284 52.037 0.058 0.000 0.753 565 A CB 1.069 20.104 19.000 0.059 0.000 1.248 565 A HN 0.963 nan 8.150 nan 0.000 0.424 566 V N -0.035 119.906 119.914 0.046 0.000 3.156 566 V HA 1.035 5.156 4.120 0.000 0.000 0.311 566 V C 0.552 176.670 176.094 0.041 0.000 1.208 566 V CA -0.294 62.027 62.300 0.036 0.000 1.063 566 V CB 1.144 32.980 31.823 0.021 0.000 1.098 566 V HN 1.391 nan 8.190 nan 0.000 0.452 567 G N 0.289 109.109 108.800 0.033 0.000 2.580 567 G HA2 0.623 4.583 3.960 0.000 0.000 0.278 567 G HA3 0.623 4.583 3.960 0.000 0.000 0.278 567 G C -0.737 174.158 174.900 -0.009 0.000 1.212 567 G CA -0.758 44.365 45.100 0.039 0.000 0.939 567 G HN 0.902 nan 8.290 nan 0.000 0.513 568 K N -0.248 120.129 120.400 -0.039 0.000 2.443 568 K HA 0.410 4.730 4.320 0.000 0.000 0.251 568 K C -0.726 175.654 176.600 -0.367 0.000 0.972 568 K CA -0.680 55.466 56.287 -0.235 0.000 0.833 568 K CB 2.784 35.074 32.500 -0.351 0.000 1.317 568 K HN 0.482 nan 8.250 nan 0.000 0.441 569 E N 1.101 121.023 120.200 -0.463 0.000 2.222 569 E HA 0.448 4.798 4.350 0.000 0.000 0.272 569 E C -1.120 175.088 176.600 -0.653 0.000 0.982 569 E CA -0.635 55.555 56.400 -0.349 0.000 0.842 569 E CB 1.113 30.718 29.700 -0.159 0.000 1.144 569 E HN 0.251 nan 8.360 nan 0.000 0.397 570 F N 1.571 121.526 119.950 0.008 0.000 2.561 570 F HA 0.166 4.693 4.527 0.000 0.000 0.313 570 F C 0.404 176.207 175.800 0.005 0.000 1.126 570 F CA -1.258 56.746 58.000 0.007 0.000 0.918 570 F CB 1.200 40.204 39.000 0.006 0.000 1.199 570 F HN 0.370 nan 8.300 nan 0.000 0.444 571 N N 2.014 120.814 118.700 0.166 0.000 2.317 571 N HA 0.063 4.803 4.740 0.000 0.000 0.245 571 N C 0.755 176.325 175.510 0.099 0.000 1.294 571 N CA -0.437 52.672 53.050 0.098 0.000 0.924 571 N CB 0.430 38.955 38.487 0.063 0.000 1.186 571 N HN 0.746 nan 8.380 nan 0.000 0.495 572 K N -0.529 119.908 120.400 0.062 0.000 2.360 572 K HA -0.061 4.259 4.320 0.000 0.000 0.201 572 K C 0.724 177.346 176.600 0.036 0.000 1.046 572 K CA 1.186 57.500 56.287 0.045 0.000 0.945 572 K CB -0.389 32.130 32.500 0.031 0.000 0.750 572 K HN 0.523 nan 8.250 nan 0.000 0.464 573 L N 1.256 122.503 121.223 0.040 0.000 2.741 573 L HA 0.188 4.528 4.340 0.000 0.000 0.237 573 L C 0.156 177.046 176.870 0.033 0.000 1.178 573 L CA 0.050 54.908 54.840 0.029 0.000 0.973 573 L CB 0.131 42.206 42.059 0.026 0.000 1.255 573 L HN 0.186 nan 8.230 nan 0.000 0.498 574 E N -0.403 119.825 120.200 0.048 0.000 3.157 574 E HA 0.028 4.378 4.350 0.000 0.000 0.203 574 E C 0.851 177.418 176.600 -0.055 0.000 0.982 574 E CA -0.164 56.259 56.400 0.039 0.000 1.217 574 E CB 0.831 30.628 29.700 0.162 0.000 1.123 574 E HN 0.016 nan 8.360 nan 0.000 0.457 575 K N 1.341 121.708 120.400 -0.055 0.000 2.097 575 K HA -0.082 4.238 4.320 0.000 0.000 0.206 575 K C 1.787 178.295 176.600 -0.153 0.000 1.049 575 K CA 1.426 57.655 56.287 -0.096 0.000 0.933 575 K CB 0.166 32.635 32.500 -0.052 0.000 0.717 575 K HN 0.057 nan 8.250 nan 0.000 0.442 576 R N -0.539 119.889 120.500 -0.120 0.000 2.075 576 R HA -0.047 4.293 4.340 0.000 0.000 0.232 576 R C 2.469 178.657 176.300 -0.187 0.000 1.126 576 R CA 1.784 57.810 56.100 -0.123 0.000 0.963 576 R CB -0.319 29.935 30.300 -0.076 0.000 0.858 576 R HN 0.275 nan 8.270 nan 0.000 0.435 577 M N 0.744 120.211 119.600 -0.222 0.000 2.086 577 M HA -0.202 4.278 4.480 0.000 0.000 0.261 577 M C 2.259 178.144 176.300 -0.692 0.000 1.067 577 M CA 1.706 56.827 55.300 -0.300 0.000 1.116 577 M CB -0.069 32.440 32.600 -0.152 0.000 1.348 577 M HN 0.133 nan 8.290 nan 0.000 0.407 578 E N 0.088 119.662 120.200 -1.043 0.000 2.085 578 E HA -0.256 4.094 4.350 0.000 0.000 0.194 578 E C 1.432 177.715 176.600 -0.529 0.000 0.994 578 E CA 1.539 57.163 56.400 -1.293 0.000 0.801 578 E CB -0.015 29.251 29.700 -0.722 0.000 0.743 578 E HN 0.530 nan 8.360 nan 0.000 0.453 579 N N 0.676 119.180 118.700 -0.327 0.000 2.270 579 N HA -0.104 4.637 4.740 0.000 0.000 0.181 579 N C 1.862 177.278 175.510 -0.158 0.000 1.016 579 N CA 0.447 53.387 53.050 -0.184 0.000 0.870 579 N CB -0.199 38.209 38.487 -0.131 0.000 0.979 579 N HN 0.273 nan 8.380 nan 0.000 0.431 580 L N 0.860 121.975 121.223 -0.180 0.000 2.027 580 L HA -0.171 4.170 4.340 0.000 0.000 0.206 580 L C 1.990 178.799 176.870 -0.101 0.000 1.074 580 L CA 1.391 56.157 54.840 -0.125 0.000 0.745 580 L CB -0.337 41.658 42.059 -0.107 0.000 0.898 580 L HN 0.101 nan 8.230 nan 0.000 0.433 581 N N 0.532 119.165 118.700 -0.112 0.000 2.094 581 N HA -0.301 4.439 4.740 0.000 0.000 0.191 581 N C 1.586 177.096 175.510 -0.000 0.000 1.023 581 N CA 2.109 55.159 53.050 -0.001 0.000 0.857 581 N CB -0.214 38.340 38.487 0.110 0.000 1.013 581 N HN 0.356 nan 8.380 nan 0.000 0.426 582 N N 0.218 118.893 118.700 -0.042 0.000 2.120 582 N HA -0.168 4.572 4.740 0.000 0.000 0.188 582 N C 1.597 177.085 175.510 -0.037 0.000 1.024 582 N CA 1.203 54.241 53.050 -0.021 0.000 0.852 582 N CB -0.123 38.341 38.487 -0.039 0.000 1.003 582 N HN 0.256 nan 8.380 nan 0.000 0.424 583 K N -0.180 120.178 120.400 -0.069 0.000 2.057 583 K HA -0.080 4.240 4.320 0.000 0.000 0.207 583 K C 1.647 178.168 176.600 -0.132 0.000 1.049 583 K CA 1.164 57.397 56.287 -0.090 0.000 0.931 583 K CB -0.066 32.375 32.500 -0.099 0.000 0.714 583 K HN 0.041 nan 8.250 nan 0.000 0.440 584 V N 1.975 121.805 119.914 -0.139 0.000 2.270 584 V HA -0.251 3.869 4.120 0.000 0.000 0.245 584 V C 1.795 177.786 176.094 -0.172 0.000 1.043 584 V CA 2.132 64.287 62.300 -0.242 0.000 1.014 584 V CB -0.485 31.258 31.823 -0.134 0.000 0.645 584 V HN 0.404 nan 8.190 nan 0.000 0.447 585 D N 0.072 120.476 120.400 0.007 0.000 2.117 585 D HA -0.165 4.475 4.640 0.000 0.000 0.197 585 D C 1.902 178.260 176.300 0.096 0.000 0.987 585 D CA 1.509 55.577 54.000 0.114 0.000 0.829 585 D CB -0.356 40.512 40.800 0.114 0.000 0.961 585 D HN 0.418 nan 8.370 nan 0.000 0.460 586 D N 0.023 120.441 120.400 0.029 0.000 2.144 586 D HA -0.066 4.574 4.640 0.000 0.000 0.200 586 D C 2.164 178.471 176.300 0.012 0.000 0.978 586 D CA 1.175 55.192 54.000 0.028 0.000 0.833 586 D CB -0.592 40.208 40.800 -0.000 0.000 0.961 586 D HN 0.259 nan 8.370 nan 0.000 0.470 587 G N -0.277 108.481 108.800 -0.070 0.000 2.402 587 G HA2 -0.215 3.745 3.960 0.000 0.000 0.216 587 G HA3 -0.215 3.745 3.960 0.000 0.000 0.216 587 G C 1.610 176.501 174.900 -0.016 0.000 1.162 587 G CA 0.099 45.130 45.100 -0.115 0.000 0.777 587 G HN 0.257 nan 8.290 nan 0.000 0.539 588 F N -0.217 119.752 119.950 0.033 0.000 2.134 588 F HA -0.030 4.497 4.527 0.000 0.000 0.299 588 F C 2.507 178.391 175.800 0.141 0.000 1.097 588 F CA 0.343 58.385 58.000 0.070 0.000 1.264 588 F CB -0.116 38.982 39.000 0.164 0.000 1.001 588 F HN 0.122 nan 8.300 nan 0.000 0.479 589 L N 0.608 122.037 121.223 0.344 0.000 2.042 589 L HA -0.247 4.094 4.340 0.000 0.000 0.210 589 L C 1.756 178.753 176.870 0.211 0.000 1.076 589 L CA 1.890 56.895 54.840 0.275 0.000 0.749 589 L CB -0.958 41.213 42.059 0.186 0.000 0.893 589 L HN -0.024 nan 8.230 nan 0.000 0.432 590 D N -0.350 120.129 120.400 0.132 0.000 2.123 590 D HA -0.192 4.448 4.640 0.000 0.000 0.196 590 D C 2.331 178.683 176.300 0.086 0.000 0.992 590 D CA 1.893 55.944 54.000 0.085 0.000 0.833 590 D CB -0.127 40.682 40.800 0.014 0.000 0.954 590 D HN 0.442 nan 8.370 nan 0.000 0.455 591 I N -0.683 119.904 120.570 0.028 0.000 2.252 591 I HA -0.213 3.957 4.170 0.000 0.000 0.245 591 I C 2.238 178.331 176.117 -0.041 0.000 1.102 591 I CA 0.887 62.139 61.300 -0.079 0.000 1.385 591 I CB -0.203 37.666 38.000 -0.218 0.000 1.064 591 I HN 0.085 nan 8.210 nan 0.000 0.414 592 W N 0.778 122.163 121.300 0.142 0.000 2.381 592 W HA -0.170 4.490 4.660 0.000 0.000 0.301 592 W C 2.756 179.336 176.519 0.103 0.000 1.205 592 W CA 1.114 58.522 57.345 0.105 0.000 1.285 592 W CB -0.561 28.941 29.460 0.069 0.000 1.133 592 W HN -0.020 nan 8.180 nan 0.000 0.521 593 T N -0.562 114.190 114.554 0.330 0.000 2.746 593 T HA -0.311 4.039 4.350 0.000 0.000 0.267 593 T C 1.295 176.115 174.700 0.200 0.000 1.039 593 T CA 1.652 63.886 62.100 0.223 0.000 1.142 593 T CB -0.729 68.243 68.868 0.173 0.000 0.866 593 T HN 0.234 nan 8.240 nan 0.000 0.444 594 Y N 2.506 122.851 120.300 0.075 0.000 2.163 594 Y HA -0.151 4.400 4.550 0.000 0.000 0.288 594 Y C 2.271 178.195 175.900 0.040 0.000 1.136 594 Y CA 1.301 59.423 58.100 0.036 0.000 1.147 594 Y CB -0.375 38.086 38.460 0.001 0.000 0.987 594 Y HN 0.072 nan 8.280 nan 0.000 0.509 595 N N 0.677 119.506 118.700 0.215 0.000 2.069 595 N HA -0.199 4.542 4.740 0.000 0.000 0.191 595 N C 2.001 177.561 175.510 0.083 0.000 1.031 595 N CA 1.682 54.803 53.050 0.118 0.000 0.852 595 N CB -0.942 37.629 38.487 0.140 0.000 1.018 595 N HN 0.541 nan 8.380 nan 0.000 0.423 596 A N 1.131 124.047 122.820 0.161 0.000 1.883 596 A HA -0.161 4.159 4.320 0.000 0.000 0.217 596 A C 2.133 179.732 177.584 0.024 0.000 1.186 596 A CA 1.603 53.706 52.037 0.108 0.000 0.624 596 A CB -0.588 18.488 19.000 0.126 0.000 0.822 596 A HN 0.365 nan 8.150 nan 0.000 0.444 597 E N -0.648 119.547 120.200 -0.008 0.000 2.072 597 E HA -0.113 4.237 4.350 0.000 0.000 0.191 597 E C 1.934 178.469 176.600 -0.108 0.000 0.985 597 E CA 0.766 57.136 56.400 -0.050 0.000 0.801 597 E CB -0.131 29.541 29.700 -0.047 0.000 0.750 597 E HN 0.381 nan 8.360 nan 0.000 0.452 598 L N 0.570 121.669 121.223 -0.206 0.000 2.027 598 L HA -0.141 4.199 4.340 0.000 0.000 0.206 598 L C 2.458 179.258 176.870 -0.117 0.000 1.074 598 L CA 1.156 55.859 54.840 -0.229 0.000 0.745 598 L CB -1.019 40.798 42.059 -0.402 0.000 0.898 598 L HN 0.247 nan 8.230 nan 0.000 0.433 599 L N -0.453 120.725 121.223 -0.076 0.000 1.990 599 L HA -0.217 4.123 4.340 0.000 0.000 0.213 599 L C 2.514 179.368 176.870 -0.027 0.000 1.072 599 L CA 1.711 56.532 54.840 -0.031 0.000 0.755 599 L CB -0.661 41.403 42.059 0.008 0.000 0.889 599 L HN -0.010 nan 8.230 nan 0.000 0.432 600 V N -0.467 119.433 119.914 -0.022 0.000 2.295 600 V HA -0.317 3.803 4.120 0.000 0.000 0.246 600 V C 2.583 178.663 176.094 -0.023 0.000 1.049 600 V CA 2.031 64.321 62.300 -0.016 0.000 1.024 600 V CB -0.562 31.256 31.823 -0.009 0.000 0.648 600 V HN 0.453 nan 8.190 nan 0.000 0.447 601 L N -1.040 120.161 121.223 -0.036 0.000 2.012 601 L HA -0.213 4.127 4.340 0.000 0.000 0.210 601 L C 2.426 179.276 176.870 -0.032 0.000 1.073 601 L CA 1.327 56.146 54.840 -0.036 0.000 0.748 601 L CB -0.535 41.494 42.059 -0.051 0.000 0.891 601 L HN 0.298 nan 8.230 nan 0.000 0.431 602 L N -0.682 120.517 121.223 -0.039 0.000 2.056 602 L HA -0.160 4.181 4.340 0.000 0.000 0.207 602 L C 2.601 179.456 176.870 -0.025 0.000 1.078 602 L CA 1.570 56.391 54.840 -0.032 0.000 0.749 602 L CB -0.884 41.153 42.059 -0.037 0.000 0.901 602 L HN 0.182 nan 8.230 nan 0.000 0.433 603 E N -0.498 119.687 120.200 -0.025 0.000 2.208 603 E HA -0.118 4.232 4.350 0.000 0.000 0.193 603 E C 1.926 178.514 176.600 -0.020 0.000 0.988 603 E CA 0.446 56.830 56.400 -0.027 0.000 0.828 603 E CB -0.292 29.392 29.700 -0.026 0.000 0.763 603 E HN 0.457 nan 8.360 nan 0.000 0.478 604 N N 1.058 119.751 118.700 -0.013 0.000 2.188 604 N HA -0.161 4.579 4.740 0.000 0.000 0.184 604 N C 1.794 177.304 175.510 0.001 0.000 1.018 604 N CA 0.978 54.025 53.050 -0.004 0.000 0.858 604 N CB -0.193 38.292 38.487 -0.004 0.000 0.989 604 N HN 0.178 nan 8.380 nan 0.000 0.426 605 E N 1.240 121.438 120.200 -0.003 0.000 2.051 605 E HA -0.069 4.281 4.350 0.000 0.000 0.192 605 E C 1.827 178.437 176.600 0.017 0.000 0.991 605 E CA 1.138 57.541 56.400 0.005 0.000 0.799 605 E CB 0.067 29.765 29.700 -0.003 0.000 0.748 605 E HN 0.105 nan 8.360 nan 0.000 0.449 606 R N -0.219 120.284 120.500 0.004 0.000 2.091 606 R HA -0.093 4.247 4.340 0.000 0.000 0.238 606 R C 2.443 178.749 176.300 0.009 0.000 1.136 606 R CA 1.788 57.891 56.100 0.005 0.000 0.959 606 R CB -1.216 29.064 30.300 -0.033 0.000 0.856 606 R HN 0.290 nan 8.270 nan 0.000 0.437 607 T N 2.110 116.657 114.554 -0.013 0.000 2.746 607 T HA -0.037 4.313 4.350 0.000 0.000 0.267 607 T C 2.062 176.757 174.700 -0.008 0.000 1.039 607 T CA 0.943 63.025 62.100 -0.030 0.000 1.142 607 T CB -0.138 68.718 68.868 -0.020 0.000 0.866 607 T HN 0.131 nan 8.240 nan 0.000 0.444 608 L N 0.908 122.166 121.223 0.058 0.000 2.017 608 L HA -0.106 4.234 4.340 0.000 0.000 0.208 608 L C 2.477 179.407 176.870 0.100 0.000 1.073 608 L CA 1.194 56.096 54.840 0.102 0.000 0.745 608 L CB -0.607 41.486 42.059 0.056 0.000 0.894 608 L HN 0.180 nan 8.230 nan 0.000 0.432 609 D N -0.286 120.182 120.400 0.113 0.000 2.178 609 D HA -0.202 4.438 4.640 0.000 0.000 0.201 609 D C 1.911 178.327 176.300 0.195 0.000 0.980 609 D CA 1.044 55.167 54.000 0.204 0.000 0.842 609 D CB -0.133 40.810 40.800 0.238 0.000 0.948 609 D HN 0.180 nan 8.370 nan 0.000 0.472 610 F N 2.177 122.069 119.950 -0.097 0.000 2.075 610 F HA -0.214 4.313 4.527 0.000 0.000 0.297 610 F C 2.371 178.020 175.800 -0.251 0.000 1.113 610 F CA 1.530 59.397 58.000 -0.221 0.000 1.218 610 F CB -0.552 38.262 39.000 -0.310 0.000 0.984 610 F HN 0.039 nan 8.300 nan 0.000 0.472 611 H N -0.586 118.380 119.070 -0.173 0.000 2.319 611 H HA -0.163 4.394 4.556 0.000 0.000 0.299 611 H C 2.046 177.185 175.328 -0.314 0.000 1.092 611 H CA 1.700 57.585 56.048 -0.272 0.000 1.302 611 H CB -0.879 28.790 29.762 -0.155 0.000 1.373 611 H HN 0.287 nan 8.280 nan 0.000 0.497 612 D N 0.357 120.724 120.400 -0.055 0.000 2.133 612 D HA -0.147 4.493 4.640 0.000 0.000 0.195 612 D C 2.441 178.611 176.300 -0.216 0.000 0.997 612 D CA 1.508 55.464 54.000 -0.073 0.000 0.840 612 D CB -0.148 40.712 40.800 0.099 0.000 0.947 612 D HN 0.219 nan 8.370 nan 0.000 0.452 613 S N -0.455 114.987 115.700 -0.430 0.000 2.368 613 S HA -0.152 4.318 4.470 0.000 0.000 0.225 613 S C 1.805 176.055 174.600 -0.582 0.000 1.030 613 S CA 1.321 59.005 58.200 -0.861 0.000 0.999 613 S CB -0.319 62.214 63.200 -1.112 0.000 0.844 613 S HN 0.253 nan 8.310 nan 0.000 0.459 614 N N 1.075 119.388 118.700 -0.644 0.000 2.166 614 N HA -0.058 4.682 4.740 0.000 0.000 0.186 614 N C 1.831 176.933 175.510 -0.680 0.000 1.019 614 N CA 1.416 54.025 53.050 -0.736 0.000 0.856 614 N CB -0.775 37.038 38.487 -1.125 0.000 0.993 614 N HN 0.317 nan 8.380 nan 0.000 0.426 615 V N 1.594 121.133 119.914 -0.625 0.000 2.307 615 V HA -0.211 3.909 4.120 0.000 0.000 0.245 615 V C 2.466 178.448 176.094 -0.186 0.000 1.045 615 V CA 1.487 63.542 62.300 -0.408 0.000 1.024 615 V CB -0.449 31.175 31.823 -0.332 0.000 0.651 615 V HN 0.231 nan 8.190 nan 0.000 0.449 616 K N 1.349 121.658 120.400 -0.151 0.000 2.009 616 K HA -0.189 4.131 4.320 0.000 0.000 0.210 616 K C 1.855 178.510 176.600 0.092 0.000 1.049 616 K CA 2.029 58.345 56.287 0.049 0.000 0.929 616 K CB -0.631 31.907 32.500 0.064 0.000 0.714 616 K HN 0.438 nan 8.250 nan 0.000 0.440 617 N N 0.516 119.184 118.700 -0.053 0.000 2.166 617 N HA -0.155 4.585 4.740 0.000 0.000 0.186 617 N C 1.618 177.130 175.510 0.003 0.000 1.019 617 N CA 1.229 54.262 53.050 -0.029 0.000 0.856 617 N CB -0.343 38.081 38.487 -0.104 0.000 0.993 617 N HN 0.190 nan 8.380 nan 0.000 0.426 618 L N 0.236 121.436 121.223 -0.040 0.000 2.093 618 L HA -0.112 4.228 4.340 0.000 0.000 0.208 618 L C 2.136 179.065 176.870 0.099 0.000 1.085 618 L CA 1.388 56.223 54.840 -0.009 0.000 0.755 618 L CB -0.838 41.160 42.059 -0.102 0.000 0.904 618 L HN 0.116 nan 8.230 nan 0.000 0.435 619 Y N 0.229 120.564 120.300 0.059 0.000 2.163 619 Y HA -0.174 4.376 4.550 0.000 0.000 0.288 619 Y C 2.400 178.408 175.900 0.180 0.000 1.136 619 Y CA 1.868 60.084 58.100 0.193 0.000 1.147 619 Y CB -0.016 38.623 38.460 0.298 0.000 0.987 619 Y HN 0.243 nan 8.280 nan 0.000 0.509 620 E N 0.802 121.106 120.200 0.173 0.000 2.077 620 E HA -0.236 4.114 4.350 0.000 0.000 0.193 620 E C 2.121 178.700 176.600 -0.034 0.000 0.989 620 E CA 1.330 57.764 56.400 0.056 0.000 0.800 620 E CB -0.422 29.344 29.700 0.110 0.000 0.746 620 E HN 0.533 nan 8.360 nan 0.000 0.452 621 K N 1.165 121.559 120.400 -0.011 0.000 2.020 621 K HA -0.159 4.161 4.320 0.000 0.000 0.212 621 K C 2.147 178.695 176.600 -0.087 0.000 1.050 621 K CA 1.754 58.028 56.287 -0.022 0.000 0.929 621 K CB -0.095 32.414 32.500 0.015 0.000 0.714 621 K HN -0.050 nan 8.250 nan 0.000 0.443 622 V N 1.983 121.813 119.914 -0.139 0.000 2.295 622 V HA -0.263 3.857 4.120 0.000 0.000 0.246 622 V C 2.596 178.380 176.094 -0.516 0.000 1.049 622 V CA 2.241 64.352 62.300 -0.315 0.000 1.024 622 V CB -0.641 30.963 31.823 -0.364 0.000 0.648 622 V HN 0.476 nan 8.190 nan 0.000 0.447 623 K N 0.963 121.053 120.400 -0.517 0.000 2.044 623 K HA -0.252 4.068 4.320 0.000 0.000 0.210 623 K C 2.228 178.704 176.600 -0.205 0.000 1.049 623 K CA 2.216 58.282 56.287 -0.368 0.000 0.927 623 K CB -0.324 32.066 32.500 -0.184 0.000 0.713 623 K HN 0.632 nan 8.250 nan 0.000 0.443 624 S N -0.119 115.502 115.700 -0.131 0.000 2.555 624 S HA -0.082 4.388 4.470 0.000 0.000 0.230 624 S C 1.742 176.315 174.600 -0.045 0.000 0.978 624 S CA 0.543 58.706 58.200 -0.060 0.000 0.934 624 S CB 0.084 63.269 63.200 -0.026 0.000 0.766 624 S HN 0.392 nan 8.310 nan 0.000 0.533 625 Q N 0.636 120.381 119.800 -0.092 0.000 2.084 625 Q HA 0.230 4.571 4.340 0.000 0.000 0.194 625 Q C 2.190 178.226 176.000 0.060 0.000 0.969 625 Q CA 0.973 56.774 55.803 -0.003 0.000 0.829 625 Q CB -0.233 28.476 28.738 -0.047 0.000 0.904 625 Q HN 0.513 nan 8.270 nan 0.000 0.464 626 L N 0.572 121.676 121.223 -0.198 0.000 1.994 626 L HA -0.197 4.143 4.340 0.000 0.000 0.208 626 L C 1.149 178.006 176.870 -0.022 0.000 1.071 626 L CA 1.172 55.887 54.840 -0.208 0.000 0.745 626 L CB -0.551 41.138 42.059 -0.617 0.000 0.892 626 L HN 0.244 nan 8.230 nan 0.000 0.431 627 K N -1.222 119.134 120.400 -0.074 0.000 2.075 627 K HA -0.290 4.030 4.320 0.000 0.000 0.144 627 K C 1.104 177.692 176.600 -0.021 0.000 1.038 627 K CA 1.641 57.920 56.287 -0.013 0.000 0.321 627 K CB -1.171 31.356 32.500 0.044 0.000 0.709 627 K HN 0.173 nan 8.250 nan 0.000 0.762 628 N N 1.577 120.298 118.700 0.035 0.000 2.457 628 N HA -0.031 4.709 4.740 0.000 0.000 0.180 628 N C 0.686 176.220 175.510 0.040 0.000 1.050 628 N CA 0.580 53.666 53.050 0.061 0.000 0.906 628 N CB -0.339 38.215 38.487 0.112 0.000 0.968 628 N HN 0.284 nan 8.380 nan 0.000 0.445 629 N N 1.000 119.714 118.700 0.025 0.000 2.485 629 N HA 0.117 4.857 4.740 0.000 0.000 0.199 629 N C 0.002 175.255 175.510 -0.428 0.000 1.236 629 N CA 0.146 53.201 53.050 0.008 0.000 0.852 629 N CB 0.407 39.075 38.487 0.302 0.000 1.018 629 N HN 0.194 nan 8.380 nan 0.000 0.457 630 A N 0.096 122.492 122.820 -0.707 0.000 2.522 630 A HA 0.471 4.791 4.320 0.000 0.000 0.291 630 A C -1.235 175.917 177.584 -0.720 0.000 1.039 630 A CA -0.975 50.490 52.037 -0.952 0.000 0.643 630 A CB 1.102 19.633 19.000 -0.782 0.000 1.310 630 A HN 0.171 nan 8.150 nan 0.000 0.436 631 K N 0.407 120.503 120.400 -0.507 0.000 2.350 631 K HA 0.758 5.078 4.320 0.000 0.000 0.241 631 K C -0.931 175.593 176.600 -0.127 0.000 0.994 631 K CA -0.673 55.502 56.287 -0.186 0.000 0.839 631 K CB 2.046 34.539 32.500 -0.011 0.000 1.244 631 K HN 0.558 nan 8.250 nan 0.000 0.443 632 E N 1.676 121.797 120.200 -0.132 0.000 2.130 632 E HA 0.144 4.494 4.350 0.000 0.000 0.284 632 E C -0.315 176.184 176.600 -0.168 0.000 1.018 632 E CA -0.415 55.826 56.400 -0.264 0.000 0.817 632 E CB 0.727 30.305 29.700 -0.203 0.000 1.078 632 E HN 0.398 nan 8.360 nan 0.000 0.396 633 I N 0.954 121.418 120.570 -0.177 0.000 6.424 633 I HA 0.139 4.309 4.170 0.000 0.000 0.182 633 I C 1.850 177.925 176.117 -0.070 0.000 0.947 633 I CA -0.314 60.937 61.300 -0.082 0.000 1.981 633 I CB -0.513 37.465 38.000 -0.036 0.000 1.368 633 I HN 0.536 nan 8.210 nan 0.000 0.516 634 G N 1.265 110.047 108.800 -0.030 0.000 3.297 634 G HA2 -0.018 3.942 3.960 0.000 0.000 0.225 634 G HA3 -0.018 3.942 3.960 0.000 0.000 0.225 634 G C -0.183 174.722 174.900 0.009 0.000 1.171 634 G CA 0.091 45.188 45.100 -0.004 0.000 1.652 634 G HN 0.634 nan 8.290 nan 0.000 0.564 635 N N -1.320 117.359 118.700 -0.034 0.000 2.889 635 N HA -0.181 4.559 4.740 0.000 0.000 0.286 635 N C 1.253 176.811 175.510 0.080 0.000 1.721 635 N CA 0.498 53.547 53.050 -0.001 0.000 1.506 635 N CB -0.496 38.066 38.487 0.124 0.000 0.882 635 N HN 0.858 nan 8.380 nan 0.000 0.501 636 G N -0.102 108.741 108.800 0.071 0.000 2.258 636 G HA2 -0.318 3.642 3.960 0.000 0.000 0.233 636 G HA3 -0.318 3.642 3.960 0.000 0.000 0.233 636 G C 0.337 175.456 174.900 0.366 0.000 1.006 636 G CA 0.336 45.613 45.100 0.296 0.000 0.620 636 G HN 0.772 nan 8.290 nan 0.000 0.511 637 C N 0.453 119.817 119.300 0.106 0.000 2.358 637 C HA 0.900 5.360 4.460 0.000 0.000 0.354 637 C C -0.243 174.593 174.990 -0.258 0.000 1.183 637 C CA -0.544 58.535 59.018 0.101 0.000 2.150 637 C CB 0.511 28.312 27.740 0.102 0.000 2.361 637 C HN 0.318 nan 8.230 nan 0.000 0.535 638 F N 0.424 120.410 119.950 0.059 0.000 2.578 638 F HA 0.413 4.940 4.527 0.000 0.000 0.311 638 F C 0.064 175.802 175.800 -0.103 0.000 1.094 638 F CA -0.581 57.354 58.000 -0.109 0.000 0.923 638 F CB 1.183 40.005 39.000 -0.298 0.000 1.230 638 F HN 0.496 nan 8.300 nan 0.000 0.450 639 E N 2.538 122.738 120.200 -0.000 0.000 2.129 639 E HA 0.358 4.708 4.350 0.000 0.000 0.268 639 E C -1.272 175.264 176.600 -0.107 0.000 0.900 639 E CA -0.731 55.698 56.400 0.049 0.000 0.755 639 E CB 1.225 30.973 29.700 0.079 0.000 1.117 639 E HN 0.288 nan 8.360 nan 0.000 0.410 640 F N 1.751 121.639 119.950 -0.102 0.000 2.484 640 F HA 0.052 4.579 4.527 0.000 0.000 0.360 640 F C 1.161 176.909 175.800 -0.086 0.000 1.101 640 F CA 0.233 58.087 58.000 -0.244 0.000 1.251 640 F CB 0.266 39.103 39.000 -0.272 0.000 1.132 640 F HN 0.626 nan 8.300 nan 0.000 0.570 641 Y N 0.120 120.394 120.300 -0.043 0.000 2.490 641 Y HA -0.115 4.435 4.550 0.000 0.000 0.285 641 Y C 1.632 177.577 175.900 0.075 0.000 1.117 641 Y CA 0.302 58.412 58.100 0.017 0.000 1.262 641 Y CB 0.027 38.500 38.460 0.022 0.000 1.043 641 Y HN 0.681 nan 8.280 nan 0.000 0.553 642 H N -2.094 117.182 119.070 0.343 0.000 2.594 642 H HA 0.260 4.816 4.556 0.000 0.000 0.279 642 H C -0.381 175.053 175.328 0.177 0.000 1.042 642 H CA -0.850 55.333 56.048 0.226 0.000 1.177 642 H CB -0.076 29.808 29.762 0.203 0.000 1.524 642 H HN -0.289 nan 8.280 nan 0.000 0.537 643 K N 0.228 120.797 120.400 0.282 0.000 6.744 643 K HA -0.186 4.134 4.320 0.000 0.000 0.720 643 K C -0.355 176.377 176.600 0.221 0.000 2.325 643 K CA 0.932 57.327 56.287 0.180 0.000 1.691 643 K CB -1.848 30.732 32.500 0.132 0.000 1.863 643 K HN 0.724 nan 8.250 nan 0.000 0.302 644 c N 3.322 121.896 118.600 -0.042 0.000 2.547 644 c HA 0.486 5.056 4.570 0.000 0.000 0.313 644 c C 0.462 174.473 174.090 -0.132 0.000 1.191 644 c CA -0.934 55.365 56.329 -0.049 0.000 1.474 644 c CB 1.099 43.609 42.510 -0.000 0.000 2.081 644 c HN 0.751 nan 8.230 nan 0.000 0.476 645 D N 2.554 122.925 120.400 -0.050 0.000 2.307 645 D HA -0.089 4.551 4.640 0.000 0.000 0.234 645 D C 1.047 177.311 176.300 -0.059 0.000 1.308 645 D CA 0.659 54.634 54.000 -0.043 0.000 0.886 645 D CB 0.574 41.361 40.800 -0.022 0.000 1.202 645 D HN 0.818 nan 8.370 nan 0.000 0.479 646 N N -0.380 118.299 118.700 -0.035 0.000 2.216 646 N HA -0.146 4.594 4.740 0.000 0.000 0.183 646 N C 1.558 177.023 175.510 -0.075 0.000 1.017 646 N CA 0.248 53.273 53.050 -0.041 0.000 0.861 646 N CB 0.260 38.738 38.487 -0.014 0.000 0.986 646 N HN 0.344 nan 8.380 nan 0.000 0.428 647 E N 1.041 121.210 120.200 -0.051 0.000 2.072 647 E HA -0.175 4.175 4.350 0.000 0.000 0.191 647 E C 2.111 178.685 176.600 -0.042 0.000 0.985 647 E CA 0.619 56.990 56.400 -0.047 0.000 0.801 647 E CB -0.438 29.244 29.700 -0.031 0.000 0.750 647 E HN 0.369 nan 8.360 nan 0.000 0.452 648 c N 0.662 119.245 118.600 -0.029 0.000 2.440 648 c HA -0.057 4.513 4.570 0.000 0.000 0.278 648 c C 2.609 176.693 174.090 -0.010 0.000 1.295 648 c CA 0.621 56.961 56.329 0.017 0.000 1.738 648 c CB -0.893 41.645 42.510 0.047 0.000 1.987 648 c HN 0.368 nan 8.230 nan 0.000 0.492 649 M N 0.948 120.489 119.600 -0.100 0.000 2.202 649 M HA -0.089 4.391 4.480 0.000 0.000 0.262 649 M C 1.971 178.165 176.300 -0.176 0.000 1.063 649 M CA 1.746 56.953 55.300 -0.154 0.000 1.097 649 M CB -1.626 30.852 32.600 -0.204 0.000 1.382 649 M HN 0.537 nan 8.290 nan 0.000 0.413 650 E N 0.626 120.736 120.200 -0.149 0.000 2.150 650 E HA -0.110 4.240 4.350 0.000 0.000 0.193 650 E C 1.956 178.497 176.600 -0.099 0.000 0.985 650 E CA 1.661 57.974 56.400 -0.145 0.000 0.814 650 E CB -0.123 29.513 29.700 -0.106 0.000 0.752 650 E HN 0.525 nan 8.360 nan 0.000 0.466 651 S N -1.005 114.675 115.700 -0.034 0.000 2.402 651 S HA -0.104 4.366 4.470 0.000 0.000 0.229 651 S C 1.982 176.605 174.600 0.038 0.000 1.021 651 S CA 1.140 59.358 58.200 0.030 0.000 0.974 651 S CB -0.402 62.865 63.200 0.111 0.000 0.800 651 S HN 0.129 nan 8.310 nan 0.000 0.484 652 V N 1.917 121.812 119.914 -0.032 0.000 2.719 652 V HA 0.041 4.161 4.120 0.000 0.000 0.252 652 V C 2.774 178.734 176.094 -0.224 0.000 1.065 652 V CA 1.375 63.597 62.300 -0.130 0.000 1.086 652 V CB -0.712 30.995 31.823 -0.193 0.000 0.700 652 V HN 0.469 nan 8.190 nan 0.000 0.467 653 R N 1.761 122.058 120.500 -0.338 0.000 2.100 653 R HA -0.042 4.298 4.340 0.000 0.000 0.220 653 R C 1.756 177.985 176.300 -0.118 0.000 1.091 653 R CA 1.496 57.303 56.100 -0.487 0.000 0.986 653 R CB -0.383 29.578 30.300 -0.565 0.000 0.888 653 R HN 0.757 nan 8.270 nan 0.000 0.444 654 N N -0.352 118.305 118.700 -0.072 0.000 2.370 654 N HA 0.059 4.799 4.740 0.000 0.000 0.198 654 N C 0.804 176.322 175.510 0.014 0.000 1.156 654 N CA 0.676 53.722 53.050 -0.007 0.000 0.839 654 N CB 0.840 39.319 38.487 -0.014 0.000 0.989 654 N HN 0.243 nan 8.380 nan 0.000 0.468 655 G N -1.156 107.654 108.800 0.016 0.000 2.159 655 G HA2 -0.382 3.579 3.960 0.000 0.000 0.256 655 G HA3 -0.382 3.579 3.960 0.000 0.000 0.256 655 G C 0.762 175.684 174.900 0.037 0.000 0.977 655 G CA 0.971 46.090 45.100 0.031 0.000 0.652 655 G HN 0.666 nan 8.290 nan 0.000 0.531 656 T N -3.114 111.463 114.554 0.039 0.000 3.203 656 T HA 0.418 4.768 4.350 0.000 0.000 0.183 656 T C 0.801 175.565 174.700 0.107 0.000 0.730 656 T CA 0.888 63.010 62.100 0.036 0.000 2.473 656 T CB 0.086 68.956 68.868 0.004 0.000 2.163 656 T HN 1.718 nan 8.240 nan 0.000 0.381 657 Y N 2.042 122.308 120.300 -0.057 0.000 2.619 657 Y HA -0.037 4.513 4.550 0.000 0.000 0.046 657 Y C -0.975 174.879 175.900 -0.077 0.000 1.802 657 Y CA -0.154 57.922 58.100 -0.041 0.000 1.332 657 Y CB -0.991 37.469 38.460 -0.001 0.000 1.982 657 Y HN 0.793 nan 8.280 nan 0.000 0.272 658 D N 6.154 126.161 120.400 -0.655 0.000 2.344 658 D HA 0.646 5.286 4.640 0.000 0.000 0.239 658 D C -1.295 174.426 176.300 -0.965 0.000 1.064 658 D CA 0.094 53.682 54.000 -0.687 0.000 0.829 658 D CB 0.306 40.723 40.800 -0.639 0.000 1.129 658 D HN 0.517 nan 8.370 nan 0.000 0.506 659 Y N 0.988 121.062 120.300 -0.376 0.000 2.438 659 Y HA -0.016 4.534 4.550 0.000 0.000 0.347 659 Y C -2.333 173.526 175.900 -0.069 0.000 1.431 659 Y CA -1.366 56.600 58.100 -0.222 0.000 1.795 659 Y CB 0.267 38.583 38.460 -0.240 0.000 1.281 659 Y HN 0.284 nan 8.280 nan 0.000 0.528 660 P HA 0.000 nan 4.420 nan 0.000 0.216 660 P CA 0.000 63.192 63.100 0.154 0.000 0.800 660 P CB 0.000 31.765 31.700 0.109 0.000 0.726