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 2pqf_1_F DATA FIRST_RESID 496 DATA SEQUENCE PGFQKITLSS SSEEYQKVWN LFNRTLPFYF VQKIERVQNL ALWEVYQWQK DATA SEQUENCE GQXQKQNGGK AVDERQLFHG TSAIFVDAIC QQNFDWRVCG VHXXSYGKGS DATA SEQUENCE YFARDAAYSH HYSKSDTQTH TXFLARVLVG EFVRGNASFV RPPAKEGWSN DATA SEQUENCE AFYDSCVNSV SDPSIFVIFE KHQVYPEYVI QYTTS 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 496 P HA 0.000 nan 4.420 nan 0.000 0.216 496 P C 0.000 177.289 177.300 -0.019 0.000 1.155 496 P CA 0.000 63.074 63.100 -0.043 0.000 0.800 496 P CB 0.000 31.576 31.700 -0.207 0.000 0.726 497 G N -0.091 108.796 108.800 0.145 0.000 3.124 497 G HA2 0.436 4.396 3.960 0.000 0.000 0.212 497 G HA3 0.436 4.396 3.960 0.000 0.000 0.212 497 G C 0.061 175.102 174.900 0.235 0.000 1.181 497 G CA 0.138 45.334 45.100 0.160 0.000 0.803 497 G HN 0.520 nan 8.290 nan 0.000 0.529 498 F N -1.193 118.770 119.950 0.022 0.000 2.662 498 F HA 0.739 5.266 4.527 0.000 0.000 0.312 498 F C -0.830 174.980 175.800 0.017 0.000 1.113 498 F CA -1.674 56.340 58.000 0.023 0.000 0.951 498 F CB 1.193 40.205 39.000 0.019 0.000 1.344 498 F HN 0.049 nan 8.300 nan 0.000 0.462 499 Q N 1.270 121.123 119.800 0.088 0.000 2.484 499 Q HA 0.545 4.885 4.340 0.000 0.000 0.285 499 Q C -1.954 174.155 176.000 0.182 0.000 1.097 499 Q CA -1.105 54.703 55.803 0.008 0.000 0.802 499 Q CB 3.122 31.840 28.738 -0.034 0.000 1.444 499 Q HN 0.869 nan 8.270 nan 0.000 0.429 500 K N 1.375 121.856 120.400 0.136 0.000 2.483 500 K HA 0.478 4.798 4.320 0.000 0.000 0.256 500 K C -1.107 175.546 176.600 0.087 0.000 0.961 500 K CA -0.616 55.756 56.287 0.143 0.000 0.873 500 K CB 1.195 33.795 32.500 0.166 0.000 1.107 500 K HN 0.420 nan 8.250 nan 0.000 0.432 501 I N 2.532 123.151 120.570 0.082 0.000 2.307 501 I HA 0.070 4.241 4.170 0.000 0.000 0.289 501 I C 0.213 176.384 176.117 0.091 0.000 1.021 501 I CA -0.054 61.288 61.300 0.070 0.000 1.224 501 I CB 1.562 39.596 38.000 0.058 0.000 1.376 501 I HN 0.463 nan 8.210 nan 0.000 0.470 502 T N 7.439 122.040 114.554 0.078 0.000 2.853 502 T HA 0.336 4.686 4.350 0.000 0.000 0.298 502 T C 0.301 175.060 174.700 0.099 0.000 0.978 502 T CA -0.180 61.974 62.100 0.090 0.000 1.152 502 T CB -0.051 68.857 68.868 0.066 0.000 0.914 502 T HN 0.248 nan 8.240 nan 0.000 0.539 503 L N 2.495 123.807 121.223 0.149 0.000 2.379 503 L HA 0.446 4.786 4.340 0.000 0.000 0.269 503 L C 0.976 177.905 176.870 0.099 0.000 1.084 503 L CA -0.801 54.133 54.840 0.158 0.000 0.802 503 L CB 1.200 43.410 42.059 0.251 0.000 1.175 503 L HN 0.552 nan 8.230 nan 0.000 0.448 504 S N 0.071 115.775 115.700 0.007 0.000 2.548 504 S HA 0.069 4.539 4.470 0.000 0.000 0.277 504 S C 1.183 175.573 174.600 -0.349 0.000 1.315 504 S CA -0.327 57.795 58.200 -0.130 0.000 1.050 504 S CB 1.099 64.244 63.200 -0.092 0.000 0.918 504 S HN 0.721 nan 8.310 nan 0.000 0.497 505 S N 3.076 118.361 115.700 -0.691 0.000 2.507 505 S HA -0.083 4.387 4.470 0.000 0.000 0.235 505 S C 1.478 175.699 174.600 -0.632 0.000 0.988 505 S CA 0.880 58.279 58.200 -1.335 0.000 0.944 505 S CB -0.567 61.970 63.200 -1.106 0.000 0.762 505 S HN 0.892 nan 8.310 nan 0.000 0.526 506 S N 1.143 116.647 115.700 -0.327 0.000 2.556 506 S HA 0.220 4.690 4.470 0.000 0.000 0.216 506 S C 0.747 175.293 174.600 -0.089 0.000 0.970 506 S CA -0.102 57.992 58.200 -0.176 0.000 0.912 506 S CB -0.376 62.747 63.200 -0.129 0.000 0.790 506 S HN 0.626 nan 8.310 nan 0.000 0.504 507 S N 0.781 116.443 115.700 -0.065 0.000 2.584 507 S HA 0.337 4.807 4.470 0.000 0.000 0.273 507 S C 0.816 175.454 174.600 0.064 0.000 1.311 507 S CA -0.565 57.643 58.200 0.013 0.000 1.034 507 S CB 1.355 64.578 63.200 0.038 0.000 0.939 507 S HN 0.396 nan 8.310 nan 0.000 0.513 508 E N 1.299 121.533 120.200 0.057 0.000 2.118 508 E HA -0.248 4.102 4.350 0.000 0.000 0.195 508 E C 1.786 178.439 176.600 0.088 0.000 0.992 508 E CA 1.558 57.999 56.400 0.069 0.000 0.804 508 E CB -0.139 29.594 29.700 0.054 0.000 0.741 508 E HN 0.928 nan 8.360 nan 0.000 0.458 509 E N -0.557 119.697 120.200 0.090 0.000 2.051 509 E HA -0.241 4.109 4.350 0.000 0.000 0.192 509 E C 1.947 178.575 176.600 0.047 0.000 0.991 509 E CA 1.265 57.713 56.400 0.079 0.000 0.799 509 E CB -0.262 29.509 29.700 0.118 0.000 0.748 509 E HN 0.407 nan 8.360 nan 0.000 0.449 510 Y N 1.003 121.287 120.300 -0.028 0.000 2.145 510 Y HA -0.250 4.300 4.550 0.000 0.000 0.286 510 Y C 2.355 178.264 175.900 0.014 0.000 1.145 510 Y CA 1.750 59.828 58.100 -0.036 0.000 1.148 510 Y CB 0.075 38.519 38.460 -0.027 0.000 0.981 510 Y HN 0.060 nan 8.280 nan 0.000 0.507 511 Q N 0.678 120.663 119.800 0.308 0.000 2.224 511 Q HA -0.160 4.180 4.340 0.000 0.000 0.203 511 Q C 1.998 178.126 176.000 0.215 0.000 0.970 511 Q CA 1.418 57.391 55.803 0.282 0.000 0.865 511 Q CB -0.153 28.695 28.738 0.183 0.000 0.922 511 Q HN 0.595 nan 8.270 nan 0.000 0.445 512 K N -0.131 120.329 120.400 0.100 0.000 2.025 512 K HA -0.058 4.262 4.320 0.000 0.000 0.207 512 K C 2.199 178.804 176.600 0.008 0.000 1.049 512 K CA 1.138 57.459 56.287 0.056 0.000 0.933 512 K CB -0.011 32.502 32.500 0.021 0.000 0.714 512 K HN -0.013 nan 8.250 nan 0.000 0.438 513 V N 0.346 120.190 119.914 -0.118 0.000 2.295 513 V HA -0.243 3.877 4.120 0.000 0.000 0.246 513 V C 1.953 178.021 176.094 -0.042 0.000 1.049 513 V CA 1.778 63.972 62.300 -0.176 0.000 1.024 513 V CB -0.580 30.960 31.823 -0.471 0.000 0.648 513 V HN 0.482 nan 8.190 nan 0.000 0.447 514 W N 1.760 122.917 121.300 -0.238 0.000 2.335 514 W HA -0.280 4.380 4.660 0.000 0.000 0.311 514 W C 2.425 178.961 176.519 0.029 0.000 1.213 514 W CA 2.203 59.454 57.345 -0.157 0.000 1.274 514 W CB -0.411 28.942 29.460 -0.179 0.000 1.148 514 W HN 0.371 nan 8.180 nan 0.000 0.498 515 N N 0.023 118.835 118.700 0.187 0.000 2.120 515 N HA -0.217 4.523 4.740 0.000 0.000 0.188 515 N C 1.806 177.247 175.510 -0.115 0.000 1.024 515 N CA 2.512 55.572 53.050 0.015 0.000 0.852 515 N CB -0.602 37.999 38.487 0.190 0.000 1.003 515 N HN 0.290 nan 8.380 nan 0.000 0.424 516 L N -1.027 120.200 121.223 0.007 0.000 2.056 516 L HA -0.097 4.243 4.340 0.000 0.000 0.207 516 L C 2.058 178.988 176.870 0.099 0.000 1.078 516 L CA 0.973 55.867 54.840 0.091 0.000 0.749 516 L CB -0.602 41.558 42.059 0.168 0.000 0.901 516 L HN 0.218 nan 8.230 nan 0.000 0.433 517 F N 1.532 121.416 119.950 -0.110 0.000 2.102 517 F HA -0.261 4.266 4.527 0.000 0.000 0.298 517 F C 2.371 177.845 175.800 -0.543 0.000 1.105 517 F CA 2.027 59.807 58.000 -0.367 0.000 1.239 517 F CB -0.269 38.512 39.000 -0.365 0.000 0.991 517 F HN 0.093 nan 8.300 nan 0.000 0.474 518 N N 0.277 118.633 118.700 -0.572 0.000 2.205 518 N HA -0.194 4.546 4.740 0.000 0.000 0.186 518 N C 1.917 177.082 175.510 -0.574 0.000 1.015 518 N CA 1.235 53.827 53.050 -0.764 0.000 0.862 518 N CB -0.196 37.483 38.487 -1.347 0.000 0.986 518 N HN 0.236 nan 8.380 nan 0.000 0.429 519 R N -1.322 118.924 120.500 -0.424 0.000 2.103 519 R HA -0.113 4.227 4.340 0.000 0.000 0.242 519 R C 1.439 177.536 176.300 -0.338 0.000 1.142 519 R CA 1.935 57.856 56.100 -0.298 0.000 0.960 519 R CB -0.331 29.864 30.300 -0.176 0.000 0.858 519 R HN 0.521 nan 8.270 nan 0.000 0.439 520 T N -3.788 110.504 114.554 -0.438 0.000 3.040 520 T HA 0.202 4.552 4.350 0.000 0.000 0.266 520 T C 0.263 174.596 174.700 -0.611 0.000 1.005 520 T CA -0.277 61.563 62.100 -0.434 0.000 0.906 520 T CB 0.652 69.331 68.868 -0.315 0.000 1.082 520 T HN -0.110 nan 8.240 nan 0.000 0.531 521 L N 2.922 123.650 121.223 -0.826 0.000 2.678 521 L HA 0.472 4.812 4.340 0.000 0.000 0.250 521 L C -2.132 174.237 176.870 -0.836 0.000 1.455 521 L CA -2.287 51.957 54.840 -0.994 0.000 0.823 521 L CB 1.551 42.802 42.059 -1.346 0.000 1.107 521 L HN -0.026 nan 8.230 nan 0.000 0.514 522 P HA 0.013 nan 4.420 nan 0.000 0.245 522 P C 0.754 177.801 177.300 -0.422 0.000 1.212 522 P CA 0.848 63.567 63.100 -0.635 0.000 0.774 522 P CB -0.031 31.256 31.700 -0.689 0.000 0.999 523 F N -2.176 117.652 119.950 -0.205 0.000 2.654 523 F HA 0.265 4.792 4.527 0.000 0.000 0.303 523 F C 0.393 176.303 175.800 0.183 0.000 1.099 523 F CA -0.867 57.111 58.000 -0.037 0.000 1.270 523 F CB 0.225 39.166 39.000 -0.098 0.000 1.024 523 F HN -0.223 nan 8.300 nan 0.000 0.548 524 Y N 0.092 120.520 120.300 0.213 0.000 2.446 524 Y HA 0.362 4.912 4.550 0.000 0.000 0.338 524 Y C -0.549 175.609 175.900 0.430 0.000 1.055 524 Y CA -2.765 55.521 58.100 0.311 0.000 1.101 524 Y CB 0.841 39.460 38.460 0.265 0.000 1.221 524 Y HN -0.085 nan 8.280 nan 0.000 0.460 525 F N 2.457 122.677 119.950 0.451 0.000 2.405 525 F HA 0.571 5.099 4.527 0.000 0.000 0.355 525 F C -0.637 175.362 175.800 0.332 0.000 1.121 525 F CA -1.135 57.080 58.000 0.358 0.000 1.112 525 F CB 0.626 39.781 39.000 0.258 0.000 1.126 525 F HN 0.142 nan 8.300 nan 0.000 0.481 526 V N 8.162 127.924 119.914 -0.254 0.000 2.427 526 V HA 0.055 4.175 4.120 0.000 0.000 0.268 526 V C 0.686 176.417 176.094 -0.605 0.000 1.046 526 V CA 0.252 62.373 62.300 -0.299 0.000 0.970 526 V CB 0.995 32.728 31.823 -0.150 0.000 1.001 526 V HN 0.895 nan 8.190 nan 0.000 0.476 527 Q N 3.820 123.449 119.800 -0.284 0.000 2.297 527 Q HA 0.126 4.466 4.340 0.000 0.000 0.203 527 Q C 0.352 176.343 176.000 -0.014 0.000 0.931 527 Q CA 0.667 56.393 55.803 -0.128 0.000 0.885 527 Q CB 0.412 29.192 28.738 0.070 0.000 0.991 527 Q HN 0.860 nan 8.270 nan 0.000 0.498 528 K N -0.565 119.836 120.400 0.002 0.000 2.597 528 K HA 0.536 4.856 4.320 0.000 0.000 0.282 528 K C -1.587 175.029 176.600 0.026 0.000 0.975 528 K CA -0.663 55.667 56.287 0.073 0.000 0.867 528 K CB 1.347 33.889 32.500 0.069 0.000 1.465 528 K HN -0.114 nan 8.250 nan 0.000 0.417 529 I N 1.347 121.967 120.570 0.083 0.000 2.499 529 I HA 0.295 4.465 4.170 0.000 0.000 0.288 529 I C -1.023 175.163 176.117 0.116 0.000 1.048 529 I CA -0.683 60.619 61.300 0.004 0.000 1.062 529 I CB 2.271 40.136 38.000 -0.224 0.000 1.238 529 I HN 0.614 nan 8.210 nan 0.000 0.426 530 E N 5.163 125.439 120.200 0.127 0.000 2.199 530 E HA 0.408 4.758 4.350 0.000 0.000 0.269 530 E C -0.728 176.013 176.600 0.236 0.000 0.899 530 E CA -0.990 55.502 56.400 0.152 0.000 0.772 530 E CB 2.681 32.438 29.700 0.095 0.000 1.155 530 E HN 0.357 nan 8.360 nan 0.000 0.408 531 R N 2.826 123.455 120.500 0.216 0.000 2.234 531 R HA 0.214 4.554 4.340 0.000 0.000 0.324 531 R C -0.906 175.415 176.300 0.036 0.000 1.054 531 R CA -0.322 55.842 56.100 0.107 0.000 0.912 531 R CB 0.632 31.004 30.300 0.119 0.000 1.030 531 R HN 0.296 nan 8.270 nan 0.000 0.455 532 V N 5.775 125.673 119.914 -0.027 0.000 2.432 532 V HA 0.136 4.256 4.120 0.000 0.000 0.271 532 V C 0.135 176.267 176.094 0.063 0.000 1.046 532 V CA -0.229 62.091 62.300 0.033 0.000 0.945 532 V CB 1.313 33.120 31.823 -0.026 0.000 0.992 532 V HN 0.719 nan 8.190 nan 0.000 0.471 533 Q N 4.105 123.972 119.800 0.111 0.000 2.425 533 Q HA 0.382 4.722 4.340 0.000 0.000 0.254 533 Q C -0.592 175.520 176.000 0.187 0.000 1.032 533 Q CA -0.333 55.532 55.803 0.104 0.000 0.798 533 Q CB 1.282 30.038 28.738 0.029 0.000 1.210 533 Q HN 0.646 nan 8.270 nan 0.000 0.491 534 N N 3.415 122.273 118.700 0.263 0.000 2.573 534 N HA 0.121 4.861 4.740 0.000 0.000 0.262 534 N C -0.156 175.528 175.510 0.290 0.000 1.029 534 N CA -0.199 53.013 53.050 0.270 0.000 0.882 534 N CB 1.487 40.107 38.487 0.222 0.000 1.204 534 N HN 0.517 nan 8.380 nan 0.000 0.519 535 L N 4.388 125.725 121.223 0.191 0.000 2.046 535 L HA 0.030 4.370 4.340 0.000 0.000 0.208 535 L C 2.163 179.162 176.870 0.216 0.000 1.077 535 L CA 2.076 57.026 54.840 0.183 0.000 0.747 535 L CB -0.462 41.664 42.059 0.111 0.000 0.896 535 L HN 0.670 nan 8.230 nan 0.000 0.432 536 A N -0.565 122.356 122.820 0.169 0.000 1.892 536 A HA -0.238 4.082 4.320 0.000 0.000 0.218 536 A C 2.267 179.954 177.584 0.173 0.000 1.188 536 A CA 2.286 54.403 52.037 0.134 0.000 0.631 536 A CB -0.982 18.079 19.000 0.101 0.000 0.822 536 A HN 0.476 nan 8.150 nan 0.000 0.447 537 L N -2.066 119.310 121.223 0.255 0.000 2.156 537 L HA -0.137 4.203 4.340 0.000 0.000 0.208 537 L C 2.567 179.704 176.870 0.445 0.000 1.095 537 L CA 0.839 55.872 54.840 0.321 0.000 0.770 537 L CB -0.420 41.817 42.059 0.296 0.000 0.914 537 L HN 0.791 nan 8.230 nan 0.000 0.439 538 W N 1.606 123.018 121.300 0.187 0.000 2.388 538 W HA -0.173 4.487 4.660 0.000 0.000 0.294 538 W C 1.987 178.528 176.519 0.037 0.000 1.212 538 W CA 1.389 58.664 57.345 -0.117 0.000 1.271 538 W CB 0.120 29.403 29.460 -0.296 0.000 1.126 538 W HN 0.231 nan 8.180 nan 0.000 0.535 539 E N 0.196 120.486 120.200 0.150 0.000 2.077 539 E HA -0.230 4.120 4.350 0.000 0.000 0.193 539 E C 2.096 178.703 176.600 0.011 0.000 0.989 539 E CA 2.182 58.611 56.400 0.047 0.000 0.800 539 E CB -0.423 29.319 29.700 0.071 0.000 0.746 539 E HN 0.253 nan 8.360 nan 0.000 0.452 540 V N -1.069 118.847 119.914 0.004 0.000 2.871 540 V HA -0.168 3.952 4.120 0.000 0.000 0.256 540 V C 2.041 178.184 176.094 0.082 0.000 1.082 540 V CA 1.172 63.437 62.300 -0.058 0.000 1.105 540 V CB -0.807 30.812 31.823 -0.340 0.000 0.713 540 V HN 0.206 nan 8.190 nan 0.000 0.473 541 Y N 1.502 121.773 120.300 -0.049 0.000 2.109 541 Y HA -0.110 4.440 4.550 0.000 0.000 0.285 541 Y C 2.786 178.557 175.900 -0.215 0.000 1.131 541 Y CA 2.256 60.298 58.100 -0.097 0.000 1.121 541 Y CB -0.223 38.135 38.460 -0.170 0.000 0.987 541 Y HN 0.166 nan 8.280 nan 0.000 0.495 542 Q N -0.742 118.894 119.800 -0.273 0.000 2.181 542 Q HA -0.260 4.080 4.340 0.000 0.000 0.205 542 Q C 2.045 177.937 176.000 -0.180 0.000 0.980 542 Q CA 1.867 57.464 55.803 -0.344 0.000 0.862 542 Q CB -1.042 27.453 28.738 -0.406 0.000 0.905 542 Q HN 0.783 nan 8.270 nan 0.000 0.429 543 W N 1.781 122.938 121.300 -0.238 0.000 2.381 543 W HA -0.228 4.432 4.660 0.000 0.000 0.301 543 W C 2.413 178.824 176.519 -0.181 0.000 1.205 543 W CA 1.820 59.058 57.345 -0.178 0.000 1.285 543 W CB -0.081 29.288 29.460 -0.151 0.000 1.133 543 W HN 0.174 nan 8.180 nan 0.000 0.521 544 Q N 1.246 121.022 119.800 -0.039 0.000 2.084 544 Q HA -0.235 4.105 4.340 0.000 0.000 0.202 544 Q C 2.240 178.017 176.000 -0.371 0.000 0.978 544 Q CA 2.448 58.118 55.803 -0.221 0.000 0.844 544 Q CB -0.555 28.186 28.738 0.006 0.000 0.898 544 Q HN 0.330 nan 8.270 nan 0.000 0.426 545 K N -0.895 119.257 120.400 -0.414 0.000 2.044 545 K HA -0.163 4.157 4.320 0.000 0.000 0.210 545 K C 1.934 178.343 176.600 -0.319 0.000 1.049 545 K CA 1.606 57.661 56.287 -0.387 0.000 0.927 545 K CB -0.740 31.502 32.500 -0.430 0.000 0.713 545 K HN 0.390 nan 8.250 nan 0.000 0.443 546 G N 1.284 109.877 108.800 -0.344 0.000 2.421 546 G HA2 -0.208 3.753 3.960 0.000 0.000 0.216 546 G HA3 -0.208 3.753 3.960 0.000 0.000 0.216 546 G C 0.722 175.401 174.900 -0.369 0.000 1.171 546 G CA 0.311 45.218 45.100 -0.321 0.000 0.775 546 G HN 0.309 nan 8.290 nan 0.000 0.543 550 K N 1.119 121.433 120.400 -0.144 0.000 2.002 550 K HA -0.093 4.227 4.320 0.000 0.000 0.209 550 K C 1.747 178.282 176.600 -0.108 0.000 1.048 550 K CA 1.391 57.605 56.287 -0.122 0.000 0.930 550 K CB 0.031 32.447 32.500 -0.139 0.000 0.714 550 K HN 0.144 nan 8.250 nan 0.000 0.438 551 Q N -0.283 119.444 119.800 -0.122 0.000 2.364 551 Q HA -0.111 4.229 4.340 0.000 0.000 0.207 551 Q C 1.795 177.729 176.000 -0.110 0.000 0.970 551 Q CA 1.422 57.159 55.803 -0.111 0.000 0.888 551 Q CB -0.510 28.159 28.738 -0.115 0.000 0.951 551 Q HN 0.535 nan 8.270 nan 0.000 0.469 552 N N 0.264 118.900 118.700 -0.107 0.000 2.422 552 N HA 0.156 4.896 4.740 0.000 0.000 0.181 552 N C 1.266 176.725 175.510 -0.085 0.000 1.080 552 N CA 0.796 53.787 53.050 -0.099 0.000 0.893 552 N CB 0.255 38.686 38.487 -0.094 0.000 0.973 552 N HN 0.361 nan 8.380 nan 0.000 0.456 553 G N -2.419 106.334 108.800 -0.078 0.000 2.173 553 G HA2 0.343 4.303 3.960 0.000 0.000 0.174 553 G HA3 0.343 4.303 3.960 0.000 0.000 0.174 553 G C 1.220 176.087 174.900 -0.055 0.000 1.025 553 G CA 0.740 45.803 45.100 -0.062 0.000 0.706 553 G HN 1.821 nan 8.290 nan 0.000 0.499 554 G N -1.626 107.137 108.800 -0.062 0.000 2.284 554 G HA2 -0.111 3.849 3.960 0.000 0.000 0.247 554 G HA3 -0.111 3.849 3.960 0.000 0.000 0.247 554 G C 0.765 175.631 174.900 -0.057 0.000 1.012 554 G CA 1.057 46.123 45.100 -0.057 0.000 0.618 554 G HN 1.606 nan 8.290 nan 0.000 0.521 555 K N 0.494 120.860 120.400 -0.058 0.000 2.219 555 K HA 0.706 5.027 4.320 0.000 0.000 0.258 555 K C 0.867 177.432 176.600 -0.058 0.000 1.008 555 K CA 0.076 56.331 56.287 -0.052 0.000 0.928 555 K CB 1.087 33.556 32.500 -0.052 0.000 0.983 555 K HN 1.626 nan 8.250 nan 0.000 0.484 556 A N 1.073 123.864 122.820 -0.048 0.000 2.477 556 A HA 0.365 4.685 4.320 0.000 0.000 0.246 556 A C 0.137 177.690 177.584 -0.051 0.000 1.078 556 A CA -0.478 51.531 52.037 -0.047 0.000 0.770 556 A CB 0.031 19.012 19.000 -0.031 0.000 1.011 556 A HN 0.543 nan 8.150 nan 0.000 0.494 557 V N 3.352 123.229 119.914 -0.062 0.000 2.498 557 V HA 0.084 4.204 4.120 0.000 0.000 0.279 557 V C 0.511 176.581 176.094 -0.039 0.000 1.048 557 V CA -0.587 61.674 62.300 -0.064 0.000 0.967 557 V CB 1.199 32.963 31.823 -0.099 0.000 0.988 557 V HN 0.917 nan 8.190 nan 0.000 0.473 558 D N 4.355 124.746 120.400 -0.015 0.000 2.389 558 D HA 0.035 4.675 4.640 0.000 0.000 0.263 558 D C -0.037 176.259 176.300 -0.006 0.000 1.255 558 D CA 0.561 54.572 54.000 0.018 0.000 0.914 558 D CB 0.425 41.277 40.800 0.086 0.000 1.116 558 D HN 0.750 nan 8.370 nan 0.000 0.502 559 E N 3.824 124.011 120.200 -0.020 0.000 2.224 559 E HA 0.408 4.758 4.350 0.000 0.000 0.265 559 E C -0.693 175.873 176.600 -0.056 0.000 0.878 559 E CA -0.765 55.615 56.400 -0.034 0.000 0.759 559 E CB 1.166 30.866 29.700 -0.001 0.000 1.164 559 E HN 0.366 nan 8.360 nan 0.000 0.414 560 R N 2.720 123.144 120.500 -0.127 0.000 2.795 560 R HA 0.331 4.671 4.340 0.000 0.000 0.275 560 R C -0.836 175.363 176.300 -0.169 0.000 0.981 560 R CA -0.916 55.081 56.100 -0.171 0.000 0.917 560 R CB 2.036 32.141 30.300 -0.325 0.000 1.202 560 R HN 0.475 nan 8.270 nan 0.000 0.469 561 Q N 2.232 121.949 119.800 -0.138 0.000 2.331 561 Q HA 0.441 4.781 4.340 0.000 0.000 0.257 561 Q C -0.855 174.991 176.000 -0.256 0.000 0.957 561 Q CA -0.161 55.553 55.803 -0.149 0.000 0.923 561 Q CB 1.247 29.932 28.738 -0.089 0.000 1.212 561 Q HN 0.296 nan 8.270 nan 0.000 0.443 562 L N 2.081 123.145 121.223 -0.264 0.000 2.371 562 L HA 0.570 4.910 4.340 0.000 0.000 0.262 562 L C -0.798 176.023 176.870 -0.080 0.000 1.006 562 L CA -0.981 53.742 54.840 -0.195 0.000 0.818 562 L CB 1.373 43.361 42.059 -0.119 0.000 1.354 562 L HN 0.465 nan 8.230 nan 0.000 0.415 563 F N -0.046 120.061 119.950 0.263 0.000 2.375 563 F HA 0.380 4.907 4.527 0.000 0.000 0.333 563 F C 0.128 176.140 175.800 0.353 0.000 1.104 563 F CA -0.177 58.010 58.000 0.313 0.000 1.149 563 F CB 0.825 39.970 39.000 0.243 0.000 1.190 563 F HN 0.378 nan 8.300 nan 0.000 0.533 564 H N 0.753 120.100 119.070 0.461 0.000 3.172 564 H HA 0.466 5.022 4.556 0.000 0.000 0.322 564 H C -0.167 175.405 175.328 0.407 0.000 1.003 564 H CA -0.558 55.624 56.048 0.222 0.000 1.466 564 H CB 0.765 30.448 29.762 -0.131 0.000 1.673 564 H HN 0.746 nan 8.280 nan 0.000 0.512 565 G N 2.899 111.741 108.800 0.071 0.000 2.403 565 G HA2 0.445 4.405 3.960 0.000 0.000 0.259 565 G HA3 0.445 4.405 3.960 0.000 0.000 0.259 565 G C -0.467 174.511 174.900 0.131 0.000 1.244 565 G CA 0.117 45.352 45.100 0.225 0.000 0.849 565 G HN 0.612 nan 8.290 nan 0.000 0.532 566 T N -0.244 114.504 114.554 0.324 0.000 2.731 566 T HA 0.581 4.931 4.350 0.000 0.000 0.300 566 T C 0.020 174.936 174.700 0.360 0.000 1.283 566 T CA -0.476 61.837 62.100 0.354 0.000 1.005 566 T CB 1.077 70.244 68.868 0.499 0.000 1.420 566 T HN 0.529 nan 8.240 nan 0.000 0.503 567 S N 0.823 116.787 115.700 0.440 0.000 2.632 567 S HA 0.548 5.019 4.470 0.000 0.000 0.271 567 S C 1.525 176.269 174.600 0.240 0.000 1.260 567 S CA -0.154 58.216 58.200 0.283 0.000 1.010 567 S CB 1.234 64.568 63.200 0.223 0.000 0.965 567 S HN 0.864 nan 8.310 nan 0.000 0.534 568 A N 1.573 124.445 122.820 0.086 0.000 2.019 568 A HA -0.064 4.256 4.320 0.000 0.000 0.219 568 A C 1.844 179.438 177.584 0.018 0.000 1.164 568 A CA 1.255 53.323 52.037 0.053 0.000 0.644 568 A CB -1.001 17.993 19.000 -0.009 0.000 0.805 568 A HN 0.879 nan 8.150 nan 0.000 0.449 569 I N -4.927 115.583 120.570 -0.100 0.000 2.614 569 I HA -0.096 4.074 4.170 0.000 0.000 0.258 569 I C 1.581 177.571 176.117 -0.211 0.000 1.189 569 I CA 1.343 62.512 61.300 -0.218 0.000 1.462 569 I CB -0.459 37.306 38.000 -0.391 0.000 1.092 569 I HN 0.122 nan 8.210 nan 0.000 0.442 570 F N 0.802 120.807 119.950 0.092 0.000 2.776 570 F HA 0.180 4.707 4.527 0.000 0.000 0.300 570 F C 2.224 178.093 175.800 0.115 0.000 1.116 570 F CA 0.157 58.216 58.000 0.097 0.000 1.375 570 F CB -0.555 38.528 39.000 0.139 0.000 1.109 570 F HN -0.145 nan 8.300 nan 0.000 0.585 571 V N 0.184 120.277 119.914 0.298 0.000 2.261 571 V HA -0.295 3.826 4.120 0.000 0.000 0.246 571 V C 1.942 178.145 176.094 0.181 0.000 1.047 571 V CA 2.205 64.692 62.300 0.312 0.000 1.015 571 V CB -0.388 31.538 31.823 0.172 0.000 0.642 571 V HN 0.167 nan 8.190 nan 0.000 0.446 572 D N -0.027 120.438 120.400 0.107 0.000 2.219 572 D HA -0.050 4.591 4.640 0.000 0.000 0.205 572 D C 2.128 178.355 176.300 -0.122 0.000 0.970 572 D CA 1.348 55.370 54.000 0.036 0.000 0.851 572 D CB -0.261 40.672 40.800 0.221 0.000 0.943 572 D HN 0.437 nan 8.370 nan 0.000 0.488 573 A N 0.506 123.315 122.820 -0.017 0.000 1.898 573 A HA -0.106 4.214 4.320 0.000 0.000 0.216 573 A C 2.298 179.772 177.584 -0.183 0.000 1.181 573 A CA 0.750 52.762 52.037 -0.042 0.000 0.620 573 A CB -0.566 18.484 19.000 0.083 0.000 0.819 573 A HN 0.189 nan 8.150 nan 0.000 0.442 574 I N -0.701 119.729 120.570 -0.233 0.000 2.315 574 I HA -0.277 3.893 4.170 0.000 0.000 0.248 574 I C 2.356 178.108 176.117 -0.608 0.000 1.117 574 I CA 0.858 61.839 61.300 -0.532 0.000 1.404 574 I CB -0.388 37.124 38.000 -0.813 0.000 1.071 574 I HN 0.363 nan 8.210 nan 0.000 0.419 575 C N 0.017 118.991 119.300 -0.543 0.000 2.422 575 C HA -0.184 4.276 4.460 0.000 0.000 0.279 575 C C 2.817 177.326 174.990 -0.802 0.000 1.305 575 C CA 1.083 59.672 59.018 -0.714 0.000 1.757 575 C CB -1.007 26.131 27.740 -1.002 0.000 1.962 575 C HN 0.552 nan 8.230 nan 0.000 0.499 576 Q N -0.223 119.120 119.800 -0.762 0.000 2.165 576 Q HA -0.064 4.276 4.340 0.000 0.000 0.197 576 Q C 1.790 177.701 176.000 -0.149 0.000 0.952 576 Q CA 1.106 56.717 55.803 -0.320 0.000 0.848 576 Q CB 0.092 28.763 28.738 -0.112 0.000 0.931 576 Q HN 0.710 nan 8.270 nan 0.000 0.470 577 Q N -0.416 119.271 119.800 -0.189 0.000 2.189 577 Q HA 0.205 4.545 4.340 0.000 0.000 0.223 577 Q C -0.529 175.378 176.000 -0.155 0.000 0.828 577 Q CA -0.317 55.417 55.803 -0.116 0.000 0.967 577 Q CB 0.973 29.663 28.738 -0.081 0.000 1.139 577 Q HN 0.186 nan 8.270 nan 0.000 0.497 578 N N 0.107 118.625 118.700 -0.303 0.000 6.375 578 N HA -0.185 4.556 4.740 0.000 0.000 0.405 578 N C -1.115 174.145 175.510 -0.417 0.000 1.046 578 N CA 0.400 53.211 53.050 -0.398 0.000 1.948 578 N CB -0.527 37.894 38.487 -0.110 0.000 0.724 578 N HN 0.081 nan 8.380 nan 0.000 0.508 579 F N 0.617 120.440 119.950 -0.212 0.000 2.553 579 F HA 0.252 4.779 4.527 0.000 0.000 0.356 579 F C 1.247 176.977 175.800 -0.118 0.000 1.142 579 F CA 0.382 58.247 58.000 -0.224 0.000 1.322 579 F CB 0.409 39.231 39.000 -0.297 0.000 1.126 579 F HN 0.271 nan 8.300 nan 0.000 0.599 580 D N 3.343 123.773 120.400 0.051 0.000 2.613 580 D HA 0.056 4.696 4.640 0.000 0.000 0.230 580 D C 0.218 176.493 176.300 -0.042 0.000 1.365 580 D CA -0.739 53.237 54.000 -0.039 0.000 0.976 580 D CB 0.504 41.230 40.800 -0.124 0.000 1.415 580 D HN 0.592 nan 8.370 nan 0.000 0.589 581 W N 4.084 125.384 121.300 -0.000 0.000 2.611 581 W HA 0.044 4.704 4.660 0.000 0.000 0.251 581 W C 0.782 177.305 176.519 0.007 0.000 1.265 581 W CA -0.111 57.233 57.345 -0.001 0.000 1.295 581 W CB -0.387 29.083 29.460 0.017 0.000 1.129 581 W HN 0.295 nan 8.180 nan 0.000 0.630 582 R N 0.945 121.022 120.500 -0.704 0.000 2.153 582 R HA -0.048 4.292 4.340 0.000 0.000 0.218 582 R C 2.378 178.547 176.300 -0.218 0.000 1.072 582 R CA 1.127 56.830 56.100 -0.662 0.000 0.990 582 R CB -0.317 29.493 30.300 -0.817 0.000 0.889 582 R HN 0.020 nan 8.270 nan 0.000 0.452 583 V N 0.001 119.830 119.914 -0.141 0.000 2.231 583 V HA -0.413 3.707 4.120 0.000 0.000 0.250 583 V C 2.062 178.184 176.094 0.048 0.000 1.058 583 V CA 1.966 64.250 62.300 -0.027 0.000 1.022 583 V CB -0.340 31.469 31.823 -0.023 0.000 0.640 583 V HN 0.482 nan 8.190 nan 0.000 0.445 584 C N -1.265 118.079 119.300 0.072 0.000 2.865 584 C HA 0.602 5.062 4.460 0.000 0.000 0.280 584 C C 1.327 176.492 174.990 0.292 0.000 1.255 584 C CA 0.007 59.120 59.018 0.158 0.000 1.705 584 C CB -0.874 26.958 27.740 0.152 0.000 2.080 584 C HN 0.988 nan 8.230 nan 0.000 0.591 585 G N 0.306 109.264 108.800 0.262 0.000 2.698 585 G HA2 -0.009 3.952 3.960 0.000 0.000 0.225 585 G HA3 -0.009 3.952 3.960 0.000 0.000 0.225 585 G C -0.827 174.169 174.900 0.160 0.000 1.345 585 G CA -0.059 45.223 45.100 0.303 0.000 0.871 585 G HN 0.898 nan 8.290 nan 0.000 0.540 586 V N 2.016 121.791 119.914 -0.232 0.000 2.487 586 V HA 0.872 4.992 4.120 0.000 0.000 0.298 586 V C -0.118 175.616 176.094 -0.601 0.000 1.028 586 V CA -0.393 61.742 62.300 -0.275 0.000 0.860 586 V CB 1.275 33.004 31.823 -0.157 0.000 0.991 586 V HN 1.173 nan 8.190 nan 0.000 0.427 591 Y N 2.371 122.746 120.300 0.126 0.000 2.696 591 Y HA 0.547 5.098 4.550 0.000 0.000 0.260 591 Y C 1.146 177.070 175.900 0.041 0.000 1.165 591 Y CA 0.394 58.496 58.100 0.003 0.000 1.189 591 Y CB 1.103 39.540 38.460 -0.038 0.000 1.180 591 Y HN 1.069 nan 8.280 nan 0.000 0.538 592 G N 0.244 109.135 108.800 0.151 0.000 2.340 592 G HA2 -0.041 3.919 3.960 0.000 0.000 0.527 592 G HA3 -0.041 3.919 3.960 0.000 0.000 0.527 592 G C -1.381 173.551 174.900 0.055 0.000 1.381 592 G CA -1.421 43.819 45.100 0.234 0.000 1.001 592 G HN -0.012 nan 8.290 nan 0.000 0.626 593 K N 0.859 121.270 120.400 0.019 0.000 2.187 593 K HA 0.581 4.901 4.320 0.000 0.000 0.242 593 K C 0.744 176.704 176.600 -1.066 0.000 1.179 593 K CA 0.873 56.824 56.287 -0.561 0.000 1.097 593 K CB 0.622 32.764 32.500 -0.597 0.000 1.634 593 K HN 1.061 nan 8.250 nan 0.000 0.335 594 G N -0.811 107.350 108.800 -1.065 0.000 2.788 594 G HA2 0.308 4.268 3.960 0.000 0.000 0.293 594 G HA3 0.308 4.268 3.960 0.000 0.000 0.293 594 G C -0.999 173.608 174.900 -0.488 0.000 1.392 594 G CA -0.746 43.672 45.100 -1.137 0.000 0.810 594 G HN 0.224 nan 8.290 nan 0.000 0.508 595 S N -0.681 114.930 115.700 -0.149 0.000 2.576 595 S HA 0.474 4.944 4.470 0.000 0.000 0.276 595 S C -1.133 173.341 174.600 -0.210 0.000 1.339 595 S CA 0.094 58.286 58.200 -0.014 0.000 1.039 595 S CB 0.466 63.661 63.200 -0.008 0.000 0.902 595 S HN 0.324 nan 8.310 nan 0.000 0.516 596 Y N 0.941 120.968 120.300 -0.456 0.000 2.446 596 Y HA 0.661 5.211 4.550 0.000 0.000 0.338 596 Y C -0.391 175.096 175.900 -0.689 0.000 1.055 596 Y CA -0.973 56.901 58.100 -0.376 0.000 1.101 596 Y CB 1.108 39.398 38.460 -0.284 0.000 1.221 596 Y HN 0.543 nan 8.280 nan 0.000 0.460 597 F N 0.623 120.632 119.950 0.098 0.000 2.619 597 F HA 0.757 5.284 4.527 0.000 0.000 0.308 597 F C -0.529 175.357 175.800 0.143 0.000 1.097 597 F CA -1.105 56.951 58.000 0.094 0.000 0.953 597 F CB 1.851 40.828 39.000 -0.038 0.000 1.287 597 F HN 0.471 nan 8.300 nan 0.000 0.446 598 A N 2.176 125.213 122.820 0.363 0.000 2.371 598 A HA 0.604 4.925 4.320 0.000 0.000 0.311 598 A C 0.771 178.551 177.584 0.327 0.000 1.068 598 A CA -0.733 51.482 52.037 0.296 0.000 0.744 598 A CB 1.661 20.861 19.000 0.335 0.000 1.239 598 A HN 0.970 nan 8.150 nan 0.000 0.435 599 R N 0.759 121.410 120.500 0.252 0.000 2.083 599 R HA -0.118 4.222 4.340 0.000 0.000 0.237 599 R C -0.691 175.802 176.300 0.321 0.000 1.137 599 R CA 1.711 57.945 56.100 0.224 0.000 0.951 599 R CB 0.043 30.434 30.300 0.153 0.000 0.851 599 R HN 0.760 nan 8.270 nan 0.000 0.434 600 D N -0.463 120.087 120.400 0.250 0.000 2.280 600 D HA 0.175 4.815 4.640 0.000 0.000 0.236 600 D C 0.388 176.695 176.300 0.013 0.000 1.082 600 D CA 0.221 54.303 54.000 0.136 0.000 0.834 600 D CB 1.806 42.637 40.800 0.052 0.000 1.100 600 D HN 0.247 nan 8.370 nan 0.000 0.486 601 A N 2.826 125.316 122.820 -0.550 0.000 1.997 601 A HA -0.243 4.077 4.320 0.000 0.000 0.221 601 A C 2.026 179.332 177.584 -0.462 0.000 1.172 601 A CA 2.260 53.656 52.037 -1.068 0.000 0.645 601 A CB -0.390 17.608 19.000 -1.670 0.000 0.813 601 A HN 0.615 nan 8.150 nan 0.000 0.454 602 A N -2.217 120.402 122.820 -0.336 0.000 2.019 602 A HA -0.064 4.256 4.320 0.000 0.000 0.219 602 A C 2.081 179.725 177.584 0.101 0.000 1.164 602 A CA 1.554 53.489 52.037 -0.170 0.000 0.644 602 A CB -0.607 18.284 19.000 -0.183 0.000 0.805 602 A HN 0.725 nan 8.150 nan 0.000 0.449 603 Y N 0.678 121.016 120.300 0.062 0.000 2.243 603 Y HA -0.090 4.460 4.550 0.000 0.000 0.293 603 Y C 2.650 178.742 175.900 0.321 0.000 1.124 603 Y CA 1.661 59.872 58.100 0.185 0.000 1.159 603 Y CB -0.026 38.509 38.460 0.124 0.000 1.008 603 Y HN 0.302 nan 8.280 nan 0.000 0.527 604 S N -0.864 115.066 115.700 0.383 0.000 2.423 604 S HA -0.223 4.247 4.470 0.000 0.000 0.231 604 S C 1.629 176.426 174.600 0.329 0.000 1.014 604 S CA 1.220 59.645 58.200 0.376 0.000 0.965 604 S CB -0.609 62.780 63.200 0.315 0.000 0.785 604 S HN 0.656 nan 8.310 nan 0.000 0.495 605 H N 1.704 120.859 119.070 0.141 0.000 2.321 605 H HA -0.185 4.371 4.556 0.000 0.000 0.295 605 H C 1.776 177.088 175.328 -0.026 0.000 1.102 605 H CA 2.252 58.347 56.048 0.079 0.000 1.266 605 H CB -0.603 29.150 29.762 -0.014 0.000 1.363 605 H HN 0.510 nan 8.280 nan 0.000 0.492 606 H N -1.736 117.176 119.070 -0.264 0.000 2.460 606 H HA -0.156 4.400 4.556 0.000 0.000 0.297 606 H C 1.197 176.185 175.328 -0.566 0.000 1.103 606 H CA 1.919 57.672 56.048 -0.491 0.000 1.292 606 H CB -0.189 29.196 29.762 -0.628 0.000 1.376 606 H HN 0.521 nan 8.280 nan 0.000 0.531 607 Y N -1.017 119.268 120.300 -0.024 0.000 2.462 607 Y HA 0.204 4.754 4.550 0.000 0.000 0.261 607 Y C 0.955 176.871 175.900 0.027 0.000 1.146 607 Y CA -0.048 58.041 58.100 -0.019 0.000 1.283 607 Y CB 0.653 39.073 38.460 -0.066 0.000 1.090 607 Y HN -0.124 nan 8.280 nan 0.000 0.526 608 S N 1.230 117.016 115.700 0.144 0.000 4.139 608 S HA 0.049 4.520 4.470 0.000 0.000 0.215 608 S C 0.130 174.844 174.600 0.190 0.000 1.390 608 S CA -0.415 57.917 58.200 0.219 0.000 0.885 608 S CB -0.605 62.803 63.200 0.346 0.000 1.560 608 S HN 0.053 nan 8.310 nan 0.000 0.449 609 K N 1.691 122.161 120.400 0.115 0.000 2.412 609 K HA 0.381 4.701 4.320 0.000 0.000 0.281 609 K C 0.440 177.033 176.600 -0.012 0.000 1.027 609 K CA -0.377 55.940 56.287 0.050 0.000 0.989 609 K CB 1.257 33.789 32.500 0.053 0.000 0.935 609 K HN 0.464 nan 8.250 nan 0.000 0.475 610 S N 0.309 115.947 115.700 -0.102 0.000 2.541 610 S HA 0.298 4.769 4.470 0.000 0.000 0.271 610 S C -0.117 174.386 174.600 -0.160 0.000 1.133 610 S CA -0.751 57.306 58.200 -0.238 0.000 0.876 610 S CB 1.532 64.341 63.200 -0.651 0.000 1.105 610 S HN 0.675 nan 8.310 nan 0.000 0.470 611 D N 1.538 121.857 120.400 -0.135 0.000 2.183 611 D HA 0.061 4.701 4.640 0.000 0.000 0.205 611 D C 1.421 177.658 176.300 -0.105 0.000 0.962 611 D CA 1.274 55.218 54.000 -0.094 0.000 0.849 611 D CB -0.192 40.565 40.800 -0.072 0.000 0.978 611 D HN 0.721 nan 8.370 nan 0.000 0.488 612 T N -1.944 112.521 114.554 -0.149 0.000 2.833 612 T HA 0.223 4.573 4.350 0.000 0.000 0.292 612 T C 1.042 175.631 174.700 -0.185 0.000 1.031 612 T CA -0.457 61.561 62.100 -0.137 0.000 0.937 612 T CB 1.016 69.809 68.868 -0.125 0.000 1.256 612 T HN -0.170 nan 8.240 nan 0.000 0.551 613 Q N 0.181 119.907 119.800 -0.122 0.000 2.360 613 Q HA 0.145 4.485 4.340 0.000 0.000 0.202 613 Q C 0.603 176.550 176.000 -0.088 0.000 0.915 613 Q CA 0.099 55.865 55.803 -0.062 0.000 0.943 613 Q CB 0.446 29.184 28.738 0.000 0.000 1.064 613 Q HN 0.825 nan 8.270 nan 0.000 0.511 614 T N -0.791 113.642 114.554 -0.202 0.000 2.767 614 T HA 0.244 4.594 4.350 0.000 0.000 0.288 614 T C -0.438 174.003 174.700 -0.433 0.000 0.963 614 T CA -0.617 61.361 62.100 -0.203 0.000 1.019 614 T CB 0.943 69.748 68.868 -0.104 0.000 0.923 614 T HN 0.082 nan 8.240 nan 0.000 0.468 615 H N 2.067 120.831 119.070 -0.510 0.000 2.797 615 H HA 0.625 5.181 4.556 0.000 0.000 0.362 615 H C -0.062 175.002 175.328 -0.441 0.000 1.183 615 H CA -0.798 54.915 56.048 -0.559 0.000 1.197 615 H CB 2.463 31.695 29.762 -0.883 0.000 1.835 615 H HN 0.709 nan 8.280 nan 0.000 0.567 619 L N 3.369 124.907 121.223 0.526 0.000 2.259 619 L HA 0.857 5.197 4.340 0.000 0.000 0.288 619 L C -0.257 176.798 176.870 0.309 0.000 1.051 619 L CA -0.226 54.767 54.840 0.255 0.000 0.824 619 L CB 0.408 42.559 42.059 0.153 0.000 1.206 619 L HN 0.622 nan 8.230 nan 0.000 0.429 620 A N 5.400 128.348 122.820 0.212 0.000 2.295 620 A HA 0.664 4.984 4.320 0.000 0.000 0.318 620 A C -0.162 177.420 177.584 -0.003 0.000 1.134 620 A CA -0.725 51.398 52.037 0.144 0.000 0.827 620 A CB 0.572 19.626 19.000 0.089 0.000 1.136 620 A HN 0.727 nan 8.150 nan 0.000 0.493 621 R N 1.125 121.627 120.500 0.002 0.000 2.221 621 R HA 0.541 4.881 4.340 0.000 0.000 0.327 621 R C -1.558 174.720 176.300 -0.037 0.000 1.033 621 R CA -0.086 56.003 56.100 -0.019 0.000 0.887 621 R CB 0.672 30.968 30.300 -0.008 0.000 1.057 621 R HN 0.483 nan 8.270 nan 0.000 0.455 622 V N 6.572 126.442 119.914 -0.074 0.000 2.577 622 V HA 0.280 4.400 4.120 0.000 0.000 0.303 622 V C -0.307 175.743 176.094 -0.073 0.000 1.042 622 V CA -0.865 61.345 62.300 -0.150 0.000 0.872 622 V CB 1.935 33.438 31.823 -0.534 0.000 0.998 622 V HN 0.679 nan 8.190 nan 0.000 0.423 623 L N 5.277 126.484 121.223 -0.027 0.000 2.334 623 L HA 0.216 4.556 4.340 0.000 0.000 0.286 623 L C 1.338 178.171 176.870 -0.062 0.000 1.108 623 L CA -0.172 54.616 54.840 -0.087 0.000 0.875 623 L CB 0.905 42.851 42.059 -0.188 0.000 1.246 623 L HN 0.762 nan 8.230 nan 0.000 0.439 624 V N 0.540 120.421 119.914 -0.056 0.000 2.719 624 V HA 0.247 4.367 4.120 0.000 0.000 0.252 624 V C 1.529 177.737 176.094 0.189 0.000 1.065 624 V CA 0.877 63.209 62.300 0.053 0.000 1.086 624 V CB -0.952 30.862 31.823 -0.015 0.000 0.700 624 V HN 0.910 nan 8.190 nan 0.000 0.467 625 G N 0.574 109.440 108.800 0.109 0.000 2.611 625 G HA2 -0.349 3.611 3.960 0.000 0.000 0.301 625 G HA3 -0.349 3.611 3.960 0.000 0.000 0.301 625 G C -0.052 174.907 174.900 0.098 0.000 1.233 625 G CA 0.753 45.899 45.100 0.077 0.000 0.993 625 G HN 0.735 nan 8.290 nan 0.000 0.553 626 E N 0.804 121.046 120.200 0.070 0.000 2.156 626 E HA 0.570 4.920 4.350 0.000 0.000 0.279 626 E C -0.430 176.251 176.600 0.135 0.000 0.965 626 E CA -0.374 56.013 56.400 -0.022 0.000 0.789 626 E CB 0.764 30.498 29.700 0.056 0.000 1.098 626 E HN 0.467 nan 8.360 nan 0.000 0.397 627 F N 1.076 121.087 119.950 0.102 0.000 2.611 627 F HA 0.798 5.326 4.527 0.000 0.000 0.324 627 F C -0.807 174.825 175.800 -0.280 0.000 1.061 627 F CA -1.232 56.752 58.000 -0.026 0.000 0.954 627 F CB 0.787 39.799 39.000 0.021 0.000 1.301 627 F HN 0.184 nan 8.300 nan 0.000 0.482 628 V N 0.718 120.582 119.914 -0.084 0.000 3.147 628 V HA 0.505 4.625 4.120 0.000 0.000 0.306 628 V C -0.843 175.224 176.094 -0.046 0.000 1.209 628 V CA -1.168 60.977 62.300 -0.259 0.000 1.023 628 V CB 2.192 33.597 31.823 -0.697 0.000 1.059 628 V HN 1.045 nan 8.190 nan 0.000 0.435 629 R N 2.117 122.597 120.500 -0.032 0.000 2.570 629 R HA 0.332 4.672 4.340 0.000 0.000 0.277 629 R C 0.380 176.756 176.300 0.126 0.000 1.039 629 R CA 0.761 56.855 56.100 -0.010 0.000 1.065 629 R CB 0.595 30.886 30.300 -0.015 0.000 0.964 629 R HN 1.045 nan 8.270 nan 0.000 0.428 630 G N 2.097 110.970 108.800 0.123 0.000 2.616 630 G HA2 0.119 4.079 3.960 0.000 0.000 0.268 630 G HA3 0.119 4.079 3.960 0.000 0.000 0.268 630 G C -0.747 174.154 174.900 0.003 0.000 1.213 630 G CA -0.497 44.754 45.100 0.251 0.000 0.926 630 G HN 0.772 nan 8.290 nan 0.000 0.523 631 N N -1.999 116.454 118.700 -0.411 0.000 2.371 631 N HA 0.421 5.161 4.740 0.000 0.000 0.280 631 N C 0.860 176.065 175.510 -0.508 0.000 1.084 631 N CA -0.069 52.537 53.050 -0.741 0.000 0.892 631 N CB 1.582 39.020 38.487 -1.749 0.000 1.653 631 N HN 0.473 nan 8.380 nan 0.000 0.480 632 A N 1.299 123.926 122.820 -0.322 0.000 2.032 632 A HA -0.180 4.140 4.320 0.000 0.000 0.221 632 A C 1.860 179.370 177.584 -0.122 0.000 1.165 632 A CA 2.330 54.252 52.037 -0.191 0.000 0.645 632 A CB -0.785 18.115 19.000 -0.167 0.000 0.807 632 A HN 0.754 nan 8.150 nan 0.000 0.453 633 S N -1.181 114.428 115.700 -0.152 0.000 2.470 633 S HA 0.167 4.637 4.470 0.000 0.000 0.225 633 S C 0.610 175.300 174.600 0.151 0.000 1.006 633 S CA -0.439 57.755 58.200 -0.010 0.000 0.934 633 S CB -0.588 62.616 63.200 0.008 0.000 0.778 633 S HN 0.415 nan 8.310 nan 0.000 0.517 634 F N 2.510 122.461 119.950 0.003 0.000 2.578 634 F HA 0.137 4.665 4.527 0.000 0.000 0.376 634 F C 1.600 177.369 175.800 -0.051 0.000 1.085 634 F CA -0.653 57.319 58.000 -0.047 0.000 1.260 634 F CB 0.944 39.924 39.000 -0.033 0.000 1.095 634 F HN 0.059 nan 8.300 nan 0.000 0.573 635 V N 0.836 120.760 119.914 0.017 0.000 3.643 635 V HA 0.364 4.484 4.120 0.000 0.000 0.280 635 V C 0.377 176.239 176.094 -0.386 0.000 1.351 635 V CA 0.085 62.361 62.300 -0.041 0.000 1.073 635 V CB -0.127 31.711 31.823 0.025 0.000 0.863 635 V HN 0.792 nan 8.190 nan 0.000 0.436 636 R N -0.038 119.965 120.500 -0.828 0.000 2.781 636 R HA 0.569 4.909 4.340 0.000 0.000 0.269 636 R C -3.095 172.457 176.300 -1.248 0.000 1.025 636 R CA -1.987 53.395 56.100 -1.196 0.000 0.914 636 R CB 1.881 31.808 30.300 -0.622 0.000 1.236 636 R HN 0.006 nan 8.270 nan 0.000 0.465 637 P HA 0.141 nan 4.420 nan 0.000 0.271 637 P C -2.480 174.702 177.300 -0.197 0.000 1.218 637 P CA -1.205 61.697 63.100 -0.329 0.000 0.780 637 P CB 0.009 31.739 31.700 0.049 0.000 0.901 638 P HA 0.056 nan 4.420 nan 0.000 0.269 638 P C -0.416 176.967 177.300 0.138 0.000 1.217 638 P CA 0.040 63.067 63.100 -0.122 0.000 0.783 638 P CB 0.191 31.784 31.700 -0.179 0.000 0.898 639 A N 2.524 125.282 122.820 -0.102 0.000 2.511 639 A HA 0.085 4.405 4.320 0.000 0.000 0.242 639 A C 0.306 177.675 177.584 -0.358 0.000 1.069 639 A CA 0.035 51.716 52.037 -0.592 0.000 0.763 639 A CB -0.425 18.200 19.000 -0.625 0.000 1.001 639 A HN 0.430 nan 8.150 nan 0.000 0.498 640 K N 1.483 121.535 120.400 -0.581 0.000 2.295 640 K HA 0.123 4.444 4.320 0.000 0.000 0.270 640 K C 0.241 176.633 176.600 -0.347 0.000 1.011 640 K CA -0.101 55.858 56.287 -0.548 0.000 0.953 640 K CB 0.655 32.709 32.500 -0.744 0.000 0.956 640 K HN 0.826 nan 8.250 nan 0.000 0.477 641 E N 0.673 120.747 120.200 -0.210 0.000 2.415 641 E HA 0.146 4.496 4.350 0.000 0.000 0.263 641 E C 0.189 176.659 176.600 -0.218 0.000 0.995 641 E CA 0.608 56.916 56.400 -0.154 0.000 0.915 641 E CB 0.362 30.018 29.700 -0.074 0.000 0.951 641 E HN 0.698 nan 8.360 nan 0.000 0.449 642 G N 3.418 112.113 108.800 -0.176 0.000 2.302 642 G HA2 -0.101 3.859 3.960 0.000 0.000 0.264 642 G HA3 -0.101 3.859 3.960 0.000 0.000 0.264 642 G C -0.809 174.028 174.900 -0.104 0.000 1.335 642 G CA -0.214 44.771 45.100 -0.191 0.000 0.982 642 G HN 0.734 nan 8.290 nan 0.000 0.473 643 W N -0.609 120.630 121.300 -0.101 0.000 2.940 643 W HA 0.383 5.043 4.660 0.000 0.000 0.297 643 W C 1.759 178.223 176.519 -0.092 0.000 1.149 643 W CA 1.173 58.466 57.345 -0.087 0.000 1.564 643 W CB -0.155 29.267 29.460 -0.064 0.000 1.010 643 W HN 0.738 nan 8.180 nan 0.000 0.578 644 S N 0.596 115.910 115.700 -0.643 0.000 2.631 644 S HA 0.017 4.487 4.470 0.000 0.000 0.217 644 S C 0.864 175.322 174.600 -0.237 0.000 0.958 644 S CA 0.277 58.247 58.200 -0.383 0.000 0.920 644 S CB -0.817 62.050 63.200 -0.556 0.000 0.776 644 S HN 0.399 nan 8.310 nan 0.000 0.517 645 N N 1.195 119.741 118.700 -0.257 0.000 2.735 645 N HA -0.150 4.590 4.740 0.000 0.000 0.248 645 N C 0.002 175.322 175.510 -0.316 0.000 1.083 645 N CA 0.808 53.708 53.050 -0.250 0.000 0.703 645 N CB -1.455 36.983 38.487 -0.082 0.000 1.005 645 N HN 0.771 nan 8.380 nan 0.000 0.550 646 A N -0.256 122.309 122.820 -0.425 0.000 2.271 646 A HA 0.747 5.068 4.320 0.000 0.000 0.288 646 A C -0.099 177.110 177.584 -0.625 0.000 1.094 646 A CA -0.004 51.815 52.037 -0.363 0.000 0.828 646 A CB 0.523 19.305 19.000 -0.362 0.000 1.091 646 A HN 0.182 nan 8.150 nan 0.000 0.493 647 F N -1.357 118.446 119.950 -0.246 0.000 2.588 647 F HA 0.506 5.034 4.527 0.000 0.000 0.314 647 F C -0.377 175.269 175.800 -0.257 0.000 1.069 647 F CA -0.291 57.569 58.000 -0.233 0.000 0.931 647 F CB 1.316 40.233 39.000 -0.139 0.000 1.260 647 F HN 0.547 nan 8.300 nan 0.000 0.465 648 Y N 1.226 121.572 120.300 0.077 0.000 2.459 648 Y HA 0.004 4.554 4.550 0.000 0.000 0.349 648 Y C 1.381 177.333 175.900 0.088 0.000 1.266 648 Y CA 0.347 58.474 58.100 0.045 0.000 1.483 648 Y CB 0.332 38.812 38.460 0.034 0.000 1.362 648 Y HN 0.540 nan 8.280 nan 0.000 0.628 649 D N -0.723 119.838 120.400 0.268 0.000 2.367 649 D HA 0.062 4.702 4.640 0.000 0.000 0.207 649 D C -0.160 176.285 176.300 0.242 0.000 1.034 649 D CA 0.725 54.840 54.000 0.192 0.000 0.861 649 D CB 0.328 41.206 40.800 0.130 0.000 0.943 649 D HN 0.416 nan 8.370 nan 0.000 0.515 650 S N -1.214 114.671 115.700 0.309 0.000 2.595 650 S HA 0.414 4.884 4.470 0.000 0.000 0.270 650 S C -0.969 173.818 174.600 0.311 0.000 1.145 650 S CA -0.956 57.437 58.200 0.321 0.000 0.825 650 S CB 1.391 64.757 63.200 0.276 0.000 1.107 650 S HN 0.035 nan 8.310 nan 0.000 0.461 651 C N 0.790 120.247 119.300 0.262 0.000 2.505 651 C HA 1.032 5.492 4.460 0.000 0.000 0.358 651 C C 0.033 174.947 174.990 -0.127 0.000 1.226 651 C CA -0.288 58.822 59.018 0.153 0.000 1.900 651 C CB 1.503 29.440 27.740 0.329 0.000 2.306 651 C HN 0.928 nan 8.230 nan 0.000 0.512 652 V N 1.488 121.245 119.914 -0.262 0.000 3.242 652 V HA 0.368 4.488 4.120 0.000 0.000 0.298 652 V C 0.024 175.690 176.094 -0.713 0.000 1.352 652 V CA -0.431 61.502 62.300 -0.611 0.000 1.052 652 V CB 2.317 33.682 31.823 -0.763 0.000 1.101 652 V HN 1.015 nan 8.190 nan 0.000 0.446 653 N N 1.819 119.938 118.700 -0.968 0.000 2.300 653 N HA 0.036 4.776 4.740 0.000 0.000 0.179 653 N C 0.365 175.580 175.510 -0.491 0.000 1.016 653 N CA 1.132 53.537 53.050 -1.076 0.000 0.876 653 N CB 0.457 38.351 38.487 -0.988 0.000 0.979 653 N HN 0.598 nan 8.380 nan 0.000 0.432 654 S N -0.905 114.546 115.700 -0.415 0.000 2.603 654 S HA 0.401 4.871 4.470 0.000 0.000 0.274 654 S C 0.366 174.849 174.600 -0.195 0.000 1.168 654 S CA -0.781 57.277 58.200 -0.236 0.000 0.963 654 S CB 1.418 64.504 63.200 -0.190 0.000 1.078 654 S HN -0.132 nan 8.310 nan 0.000 0.477 655 V N 4.533 124.409 119.914 -0.064 0.000 2.488 655 V HA -0.065 4.055 4.120 0.000 0.000 0.246 655 V C 2.496 178.647 176.094 0.095 0.000 1.046 655 V CA 2.348 64.705 62.300 0.095 0.000 1.053 655 V CB -0.720 31.153 31.823 0.083 0.000 0.679 655 V HN 0.956 nan 8.190 nan 0.000 0.458 656 S N -0.217 115.493 115.700 0.016 0.000 2.383 656 S HA -0.116 4.354 4.470 0.000 0.000 0.227 656 S C 0.933 175.536 174.600 0.005 0.000 1.026 656 S CA 1.241 59.450 58.200 0.015 0.000 0.981 656 S CB -0.090 63.107 63.200 -0.005 0.000 0.818 656 S HN 0.608 nan 8.310 nan 0.000 0.472 657 D N 1.921 122.295 120.400 -0.042 0.000 2.364 657 D HA 0.377 5.017 4.640 0.000 0.000 0.251 657 D C -3.209 173.002 176.300 -0.149 0.000 1.282 657 D CA -2.008 51.956 54.000 -0.060 0.000 0.927 657 D CB 1.311 42.082 40.800 -0.048 0.000 1.267 657 D HN 0.043 nan 8.370 nan 0.000 0.531 658 P HA 0.230 nan 4.420 nan 0.000 0.287 658 P C 0.244 177.321 177.300 -0.373 0.000 1.281 658 P CA -0.364 62.439 63.100 -0.494 0.000 0.781 658 P CB 1.572 32.731 31.700 -0.902 0.000 0.903 659 S N 2.301 117.768 115.700 -0.388 0.000 2.549 659 S HA 0.286 4.756 4.470 0.000 0.000 0.225 659 S C 0.547 174.997 174.600 -0.250 0.000 1.039 659 S CA -0.150 57.916 58.200 -0.223 0.000 0.942 659 S CB 0.008 63.079 63.200 -0.214 0.000 0.881 659 S HN 0.325 nan 8.310 nan 0.000 0.503 660 I N 1.935 122.236 120.570 -0.449 0.000 2.466 660 I HA 0.508 4.678 4.170 0.000 0.000 0.289 660 I C -1.597 174.197 176.117 -0.538 0.000 1.026 660 I CA -0.786 60.312 61.300 -0.337 0.000 1.078 660 I CB 1.847 39.653 38.000 -0.322 0.000 1.249 660 I HN 0.048 nan 8.210 nan 0.000 0.429 661 F N 5.264 125.082 119.950 -0.220 0.000 2.482 661 F HA 0.537 5.065 4.527 0.000 0.000 0.331 661 F C 0.003 175.631 175.800 -0.286 0.000 1.115 661 F CA -0.897 56.955 58.000 -0.246 0.000 0.955 661 F CB 1.941 40.833 39.000 -0.179 0.000 1.136 661 F HN -0.018 nan 8.300 nan 0.000 0.452 662 V N 5.189 124.941 119.914 -0.270 0.000 2.398 662 V HA 0.456 4.576 4.120 0.000 0.000 0.286 662 V C -0.270 175.578 176.094 -0.410 0.000 1.026 662 V CA -0.640 61.311 62.300 -0.582 0.000 0.868 662 V CB 1.554 32.895 31.823 -0.803 0.000 0.982 662 V HN 0.432 nan 8.190 nan 0.000 0.443 663 I N 4.682 125.016 120.570 -0.393 0.000 2.406 663 I HA 0.401 4.571 4.170 0.000 0.000 0.290 663 I C -0.017 175.886 176.117 -0.357 0.000 0.999 663 I CA -0.183 61.000 61.300 -0.196 0.000 1.124 663 I CB 1.627 39.635 38.000 0.013 0.000 1.289 663 I HN 0.540 nan 8.210 nan 0.000 0.441 664 F N 2.420 122.385 119.950 0.024 0.000 2.731 664 F HA 0.172 4.699 4.527 0.000 0.000 0.298 664 F C 0.994 176.842 175.800 0.081 0.000 1.106 664 F CA -0.128 57.893 58.000 0.034 0.000 1.329 664 F CB 0.368 39.358 39.000 -0.016 0.000 1.100 664 F HN 0.375 nan 8.300 nan 0.000 0.592 665 E N 1.158 121.477 120.200 0.199 0.000 2.145 665 E HA 0.175 4.525 4.350 0.000 0.000 0.262 665 E C 0.871 177.518 176.600 0.078 0.000 0.883 665 E CA -0.374 56.091 56.400 0.108 0.000 0.748 665 E CB 1.199 30.955 29.700 0.092 0.000 1.140 665 E HN 0.086 nan 8.360 nan 0.000 0.417 666 K N 3.390 123.799 120.400 0.014 0.000 2.074 666 K HA -0.241 4.080 4.320 0.000 0.000 0.209 666 K C 0.745 177.418 176.600 0.123 0.000 1.048 666 K CA 1.851 58.159 56.287 0.036 0.000 0.926 666 K CB -0.156 32.301 32.500 -0.071 0.000 0.713 666 K HN 0.749 nan 8.250 nan 0.000 0.444 667 H N -0.403 118.757 119.070 0.151 0.000 2.561 667 H HA -0.021 4.535 4.556 0.000 0.000 0.278 667 H C 1.419 176.833 175.328 0.143 0.000 1.014 667 H CA 0.420 56.568 56.048 0.167 0.000 1.211 667 H CB 0.217 30.079 29.762 0.167 0.000 1.365 667 H HN 0.384 nan 8.280 nan 0.000 0.594 668 Q N 0.599 120.516 119.800 0.195 0.000 2.444 668 Q HA 0.070 4.410 4.340 0.000 0.000 0.206 668 Q C -0.420 175.708 176.000 0.214 0.000 0.948 668 Q CA 0.107 55.967 55.803 0.094 0.000 0.946 668 Q CB 0.843 29.602 28.738 0.036 0.000 1.027 668 Q HN 0.173 nan 8.270 nan 0.000 0.513 669 V N 0.210 120.316 119.914 0.321 0.000 2.656 669 V HA 0.304 4.424 4.120 0.000 0.000 0.307 669 V C -1.382 174.882 176.094 0.282 0.000 1.051 669 V CA -1.028 61.414 62.300 0.236 0.000 0.893 669 V CB 1.626 33.502 31.823 0.088 0.000 0.999 669 V HN 0.048 nan 8.190 nan 0.000 0.426 670 Y N 6.473 126.684 120.300 -0.149 0.000 2.331 670 Y HA 0.561 5.111 4.550 0.000 0.000 0.334 670 Y C -2.308 173.568 175.900 -0.040 0.000 0.960 670 Y CA -2.451 55.516 58.100 -0.221 0.000 1.130 670 Y CB 2.899 40.965 38.460 -0.656 0.000 1.164 670 Y HN 0.454 nan 8.280 nan 0.000 0.458 671 P HA 0.054 nan 4.420 nan 0.000 0.252 671 P C -0.119 176.987 177.300 -0.323 0.000 1.727 671 P CA 0.454 63.340 63.100 -0.356 0.000 1.134 671 P CB 0.854 32.094 31.700 -0.767 0.000 1.876 672 E N 2.204 122.341 120.200 -0.106 0.000 2.076 672 E HA -0.076 4.274 4.350 0.000 0.000 0.190 672 E C -0.297 176.047 176.600 -0.426 0.000 0.979 672 E CA 0.905 57.184 56.400 -0.203 0.000 0.807 672 E CB 0.091 29.722 29.700 -0.115 0.000 0.761 672 E HN 0.404 nan 8.360 nan 0.000 0.454 673 Y N -0.730 119.695 120.300 0.209 0.000 2.477 673 Y HA 0.372 4.922 4.550 0.000 0.000 0.347 673 Y C -0.834 175.106 175.900 0.066 0.000 0.981 673 Y CA -1.272 56.905 58.100 0.128 0.000 1.033 673 Y CB 2.109 40.621 38.460 0.087 0.000 1.245 673 Y HN -0.313 nan 8.280 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