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 1m2z_1_D DATA FIRST_RESID 525 DATA SEQUENCE LPQLTPTLVS LLEVIEPEVL YAGYDSSVPD STWRIMTTLN MLGGRQVIAA DATA SEQUENCE VKWAKAIPGF RNLHLDDQMT LLQYSWMSLM AFALGWRSYR QSSANLLCFA DATA SEQUENCE PDLIINEQRM TLPCMYDQCK HMLYVSSELH RLQVSYEEYL CMKTLLLLSS DATA SEQUENCE VPKDGLKSQE LFDEIRMTYI KELGKAIVKR EGNSSQNWQR FYQLTKLLDS DATA SEQUENCE MHEVVENLLN YCFQTFLDKT MSIEFPEMLA EIITNQIPKY SNGNIKKLLF DATA SEQUENCE HQK 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 525 L HA 0.000 nan 4.340 nan 0.000 0.249 525 L C 0.000 176.875 176.870 0.009 0.000 1.165 525 L CA 0.000 54.845 54.840 0.008 0.000 0.813 525 L CB 0.000 nan 42.059 nan 0.000 0.961 526 P HA 0.579 nan 4.420 nan 0.000 0.209 526 P C 0.117 177.422 177.300 0.007 0.000 1.734 526 P CA -0.307 62.797 63.100 0.008 0.000 1.378 526 P CB 1.808 33.513 31.700 0.007 0.000 1.382 527 Q N 1.453 121.258 119.800 0.008 0.000 2.083 527 Q HA 0.033 4.374 4.340 0.001 0.000 0.198 527 Q C 0.848 176.851 176.000 0.006 0.000 0.969 527 Q CA 0.343 56.150 55.803 0.007 0.000 0.838 527 Q CB -0.536 28.206 28.738 0.008 0.000 0.900 527 Q HN 0.215 nan 8.270 nan 0.000 0.436 528 L N 1.398 122.626 121.223 0.008 0.000 3.954 528 L HA -0.179 4.162 4.340 0.001 0.000 0.462 528 L C -0.614 176.259 176.870 0.005 0.000 1.195 528 L CA 1.836 56.681 54.840 0.007 0.000 0.739 528 L CB -2.262 39.801 42.059 0.006 0.000 1.599 528 L HN 0.557 nan 8.230 nan 0.000 0.838 529 T N 0.033 114.590 114.554 0.005 0.000 3.578 529 T HA 0.535 4.886 4.350 0.001 0.000 0.343 529 T C -2.691 172.011 174.700 0.003 0.000 1.126 529 T CA -0.896 61.205 62.100 0.002 0.000 1.092 529 T CB 1.593 70.461 68.868 -0.001 0.000 1.160 529 T HN 0.133 nan 8.240 nan 0.000 0.469 530 P HA 0.374 nan 4.420 nan 0.000 0.280 530 P C -0.204 177.095 177.300 -0.002 0.000 1.244 530 P CA -0.246 62.856 63.100 0.004 0.000 0.784 530 P CB 0.978 32.682 31.700 0.006 0.000 0.913 531 T N -0.247 114.306 114.554 -0.001 0.000 2.936 531 T HA 0.186 4.537 4.350 0.001 0.000 0.282 531 T C 1.095 175.791 174.700 -0.006 0.000 1.003 531 T CA -0.833 61.261 62.100 -0.010 0.000 1.005 531 T CB 0.875 69.738 68.868 -0.009 0.000 1.097 531 T HN 0.129 nan 8.240 nan 0.000 0.532 532 L N 1.728 122.940 121.223 -0.017 0.000 2.083 532 L HA 0.044 4.385 4.340 0.001 0.000 0.209 532 L C 2.463 179.358 176.870 0.043 0.000 1.083 532 L CA 1.611 56.451 54.840 -0.000 0.000 0.752 532 L CB -0.907 41.116 42.059 -0.060 0.000 0.899 532 L HN 0.707 nan 8.230 nan 0.000 0.433 533 V N -1.906 118.020 119.914 0.021 0.000 2.719 533 V HA -0.143 3.978 4.120 0.001 0.000 0.252 533 V C 2.523 178.613 176.094 -0.007 0.000 1.065 533 V CA 1.540 63.846 62.300 0.009 0.000 1.086 533 V CB 0.212 32.027 31.823 -0.013 0.000 0.700 533 V HN 0.633 nan 8.190 nan 0.000 0.467 534 S N -0.589 115.115 115.700 0.007 0.000 2.387 534 S HA -0.103 4.368 4.470 0.001 0.000 0.226 534 S C 1.861 176.475 174.600 0.024 0.000 1.026 534 S CA 1.849 60.059 58.200 0.017 0.000 0.972 534 S CB -0.301 62.910 63.200 0.019 0.000 0.814 534 S HN 0.617 nan 8.310 nan 0.000 0.477 535 L N 0.561 121.798 121.223 0.023 0.000 2.179 535 L HA 0.191 4.532 4.340 0.001 0.000 0.208 535 L C 1.991 178.879 176.870 0.031 0.000 1.096 535 L CA 0.766 55.623 54.840 0.028 0.000 0.779 535 L CB -0.218 41.855 42.059 0.023 0.000 0.922 535 L HN 0.295 nan 8.230 nan 0.000 0.443 536 L N -0.118 121.120 121.223 0.025 0.000 2.201 536 L HA -0.183 4.158 4.340 0.001 0.000 0.212 536 L C 2.370 179.251 176.870 0.019 0.000 1.105 536 L CA 1.730 56.582 54.840 0.020 0.000 0.775 536 L CB -0.482 41.575 42.059 -0.005 0.000 0.913 536 L HN 0.434 nan 8.230 nan 0.000 0.440 537 E N -1.012 119.183 120.200 -0.008 0.000 2.086 537 E HA -0.127 4.224 4.350 0.001 0.000 0.190 537 E C 2.083 178.744 176.600 0.103 0.000 0.975 537 E CA 1.194 57.598 56.400 0.007 0.000 0.813 537 E CB 0.068 29.779 29.700 0.018 0.000 0.768 537 E HN 0.359 nan 8.360 nan 0.000 0.457 538 V N 0.420 120.386 119.914 0.087 0.000 2.970 538 V HA -0.106 4.015 4.120 0.001 0.000 0.260 538 V C 2.120 178.272 176.094 0.096 0.000 1.100 538 V CA 1.370 63.724 62.300 0.089 0.000 1.122 538 V CB -0.888 30.974 31.823 0.066 0.000 0.721 538 V HN 0.462 nan 8.190 nan 0.000 0.483 539 I N -1.550 119.087 120.570 0.112 0.000 3.728 539 I HA 0.337 4.508 4.170 0.001 0.000 0.307 539 I C 1.045 177.304 176.117 0.237 0.000 1.276 539 I CA -0.015 61.375 61.300 0.149 0.000 1.285 539 I CB -0.238 37.836 38.000 0.122 0.000 1.038 539 I HN 0.231 nan 8.210 nan 0.000 0.445 540 E N 5.161 125.476 120.200 0.192 0.000 2.498 540 E HA 0.119 4.470 4.350 0.001 0.000 0.252 540 E C -1.981 174.670 176.600 0.084 0.000 1.025 540 E CA -1.953 54.519 56.400 0.120 0.000 0.938 540 E CB 0.144 29.916 29.700 0.120 0.000 0.947 540 E HN 0.308 nan 8.360 nan 0.000 0.478 541 P HA -0.027 nan 4.420 nan 0.000 0.268 541 P C -0.689 176.621 177.300 0.015 0.000 1.205 541 P CA -0.009 63.107 63.100 0.027 0.000 0.771 541 P CB 0.466 32.167 31.700 0.000 0.000 0.858 542 E N 1.346 121.553 120.200 0.012 0.000 2.373 542 E HA 0.279 4.629 4.350 0.001 0.000 0.263 542 E C 0.124 176.697 176.600 -0.045 0.000 1.073 542 E CA -1.194 55.200 56.400 -0.010 0.000 0.894 542 E CB 0.478 30.163 29.700 -0.026 0.000 1.008 542 E HN 0.305 nan 8.360 nan 0.000 0.420 543 V N 1.655 121.532 119.914 -0.063 0.000 2.673 543 V HA 0.174 4.295 4.120 0.001 0.000 0.303 543 V C 0.252 176.212 176.094 -0.223 0.000 1.046 543 V CA -0.397 61.846 62.300 -0.094 0.000 1.126 543 V CB -0.490 31.292 31.823 -0.069 0.000 0.934 543 V HN 0.626 nan 8.190 nan 0.000 0.487 544 L N 3.342 124.468 121.223 -0.162 0.000 2.334 544 L HA 0.712 5.053 4.340 0.001 0.000 0.273 544 L C -0.744 176.069 176.870 -0.095 0.000 1.013 544 L CA -1.062 53.661 54.840 -0.195 0.000 0.816 544 L CB 1.499 43.525 42.059 -0.054 0.000 1.278 544 L HN 0.640 nan 8.230 nan 0.000 0.431 545 Y N 0.370 120.690 120.300 0.034 0.000 2.376 545 Y HA 0.477 5.027 4.550 0.001 0.000 0.325 545 Y C 1.205 177.128 175.900 0.039 0.000 1.199 545 Y CA -0.885 57.236 58.100 0.035 0.000 1.206 545 Y CB 2.109 40.587 38.460 0.030 0.000 1.229 545 Y HN 0.809 nan 8.280 nan 0.000 0.480 546 A N 1.617 124.571 122.820 0.224 0.000 2.208 546 A HA 0.230 4.551 4.320 0.001 0.000 0.209 546 A C 1.588 179.250 177.584 0.129 0.000 1.161 546 A CA 0.584 52.701 52.037 0.132 0.000 0.782 546 A CB -1.066 17.978 19.000 0.073 0.000 0.816 546 A HN 1.267 nan 8.150 nan 0.000 0.477 547 G N -1.028 107.857 108.800 0.142 0.000 2.371 547 G HA2 -0.311 3.650 3.960 0.001 0.000 0.299 547 G HA3 -0.311 3.650 3.960 0.001 0.000 0.299 547 G C -0.128 174.827 174.900 0.093 0.000 1.014 547 G CA 0.574 45.733 45.100 0.097 0.000 1.097 547 G HN 0.835 nan 8.290 nan 0.000 0.512 548 Y N 0.599 120.877 120.300 -0.037 0.000 2.313 548 Y HA 0.491 5.045 4.550 0.006 0.000 0.332 548 Y C 0.305 176.169 175.900 -0.060 0.000 1.071 548 Y CA -1.261 56.801 58.100 -0.063 0.000 1.169 548 Y CB 1.404 39.815 38.460 -0.082 0.000 1.192 548 Y HN 0.204 nan 8.280 nan 0.000 0.487 549 D N 3.391 123.436 120.400 -0.590 0.000 2.393 549 D HA 0.084 4.724 4.640 0.001 0.000 0.232 549 D C 0.193 176.113 176.300 -0.634 0.000 1.192 549 D CA 0.051 53.779 54.000 -0.452 0.000 0.882 549 D CB 0.505 41.108 40.800 -0.329 0.000 1.038 549 D HN 0.519 nan 8.370 nan 0.000 0.499 550 S N 1.311 116.849 115.700 -0.270 0.000 2.582 550 S HA -0.002 4.469 4.470 0.001 0.000 0.234 550 S C 1.290 175.853 174.600 -0.061 0.000 0.961 550 S CA -0.022 58.129 58.200 -0.083 0.000 0.953 550 S CB -0.259 63.028 63.200 0.146 0.000 0.800 550 S HN 0.280 nan 8.310 nan 0.000 0.471 551 S N 0.891 116.531 115.700 -0.100 0.000 2.593 551 S HA 0.290 4.761 4.470 0.001 0.000 0.217 551 S C 0.520 175.085 174.600 -0.058 0.000 0.966 551 S CA 0.103 58.265 58.200 -0.063 0.000 0.914 551 S CB -0.576 62.587 63.200 -0.062 0.000 0.776 551 S HN 0.914 nan 8.310 nan 0.000 0.523 552 V N -2.098 117.769 119.914 -0.078 0.000 2.876 552 V HA 0.696 4.816 4.120 0.001 0.000 0.312 552 V C -2.880 173.194 176.094 -0.033 0.000 1.085 552 V CA -2.787 59.480 62.300 -0.055 0.000 0.945 552 V CB 1.195 32.976 31.823 -0.069 0.000 1.017 552 V HN 0.038 nan 8.190 nan 0.000 0.428 553 P HA 0.046 nan 4.420 nan 0.000 0.264 553 P C -0.608 176.717 177.300 0.043 0.000 1.173 553 P CA 0.436 63.550 63.100 0.022 0.000 0.761 553 P CB 0.509 32.224 31.700 0.025 0.000 0.794 554 D N 0.472 120.914 120.400 0.070 0.000 2.447 554 D HA 0.396 5.036 4.640 0.001 0.000 0.265 554 D C 0.242 176.593 176.300 0.085 0.000 1.250 554 D CA 0.233 54.297 54.000 0.107 0.000 1.046 554 D CB 0.627 41.483 40.800 0.094 0.000 1.095 554 D HN 0.542 nan 8.370 nan 0.000 0.555 555 S N -2.394 113.353 115.700 0.080 0.000 2.658 555 S HA 0.107 4.577 4.470 0.001 0.000 0.312 555 S C 0.510 175.150 174.600 0.067 0.000 1.006 555 S CA -0.699 57.561 58.200 0.099 0.000 0.855 555 S CB 0.773 64.079 63.200 0.177 0.000 1.053 555 S HN 0.251 nan 8.310 nan 0.000 0.455 556 T N 2.582 117.184 114.554 0.081 0.000 2.592 556 T HA -0.204 4.146 4.350 0.001 0.000 0.267 556 T C 1.723 176.459 174.700 0.060 0.000 1.060 556 T CA 2.411 64.546 62.100 0.058 0.000 1.167 556 T CB -0.728 68.200 68.868 0.100 0.000 0.863 556 T HN 0.844 nan 8.240 nan 0.000 0.431 557 W N 2.567 123.877 121.300 0.018 0.000 2.302 557 W HA -0.268 4.389 4.660 -0.004 0.000 0.320 557 W C 2.257 178.781 176.519 0.008 0.000 1.241 557 W CA 1.643 58.998 57.345 0.016 0.000 1.264 557 W CB -0.676 28.799 29.460 0.025 0.000 1.154 557 W HN 0.196 nan 8.180 nan 0.000 0.483 558 R N 0.346 120.329 120.500 -0.862 0.000 2.092 558 R HA -0.119 4.221 4.340 0.001 0.000 0.231 558 R C 2.545 178.582 176.300 -0.440 0.000 1.119 558 R CA 2.107 57.657 56.100 -0.917 0.000 0.970 558 R CB -0.536 29.521 30.300 -0.405 0.000 0.864 558 R HN 0.279 nan 8.270 nan 0.000 0.440 559 I N 0.202 120.606 120.570 -0.277 0.000 2.202 559 I HA -0.308 3.863 4.170 0.001 0.000 0.242 559 I C 2.265 178.160 176.117 -0.371 0.000 1.091 559 I CA 1.397 62.497 61.300 -0.333 0.000 1.368 559 I CB -0.104 37.694 38.000 -0.336 0.000 1.058 559 I HN 0.254 nan 8.210 nan 0.000 0.410 560 M N -0.315 119.102 119.600 -0.305 0.000 2.149 560 M HA -0.197 4.284 4.480 0.001 0.000 0.261 560 M C 2.247 178.353 176.300 -0.323 0.000 1.064 560 M CA 1.875 57.012 55.300 -0.273 0.000 1.102 560 M CB -0.652 31.865 32.600 -0.140 0.000 1.369 560 M HN 0.204 nan 8.290 nan 0.000 0.408 561 T N 0.019 114.337 114.554 -0.394 0.000 2.777 561 T HA -0.122 4.229 4.350 0.001 0.000 0.266 561 T C 1.960 176.484 174.700 -0.293 0.000 1.040 561 T CA 2.003 63.857 62.100 -0.409 0.000 1.141 561 T CB -0.514 67.935 68.868 -0.699 0.000 0.868 561 T HN 0.616 nan 8.240 nan 0.000 0.444 562 T N 1.260 115.654 114.554 -0.265 0.000 2.821 562 T HA 0.073 4.424 4.350 0.001 0.000 0.267 562 T C 2.049 176.657 174.700 -0.153 0.000 1.046 562 T CA 0.678 62.692 62.100 -0.145 0.000 1.139 562 T CB -0.677 68.170 68.868 -0.035 0.000 0.871 562 T HN 0.277 nan 8.240 nan 0.000 0.454 563 L N 1.063 122.138 121.223 -0.246 0.000 2.093 563 L HA -0.049 4.292 4.340 0.001 0.000 0.208 563 L C 2.909 179.724 176.870 -0.092 0.000 1.085 563 L CA 1.117 55.825 54.840 -0.221 0.000 0.755 563 L CB -0.749 41.060 42.059 -0.417 0.000 0.904 563 L HN 0.280 nan 8.230 nan 0.000 0.435 564 N N -0.113 118.499 118.700 -0.147 0.000 2.120 564 N HA -0.184 4.557 4.740 0.001 0.000 0.188 564 N C 1.839 177.348 175.510 -0.002 0.000 1.024 564 N CA 1.364 54.355 53.050 -0.100 0.000 0.852 564 N CB -0.177 38.086 38.487 -0.372 0.000 1.003 564 N HN 0.156 nan 8.380 nan 0.000 0.424 565 M N 0.707 120.289 119.600 -0.031 0.000 2.108 565 M HA -0.092 4.389 4.480 0.001 0.000 0.261 565 M C 1.941 178.267 176.300 0.044 0.000 1.066 565 M CA 0.894 56.204 55.300 0.016 0.000 1.107 565 M CB -0.656 31.944 32.600 -0.000 0.000 1.356 565 M HN 0.109 nan 8.290 nan 0.000 0.406 566 L N -0.421 120.826 121.223 0.039 0.000 2.083 566 L HA 0.015 4.356 4.340 0.001 0.000 0.209 566 L C 2.145 179.081 176.870 0.111 0.000 1.083 566 L CA 2.085 56.968 54.840 0.072 0.000 0.752 566 L CB -1.357 40.743 42.059 0.070 0.000 0.899 566 L HN 0.342 nan 8.230 nan 0.000 0.433 567 G N -0.986 107.897 108.800 0.138 0.000 2.418 567 G HA2 -0.213 3.748 3.960 0.001 0.000 0.217 567 G HA3 -0.213 3.748 3.960 0.001 0.000 0.217 567 G C 1.516 176.529 174.900 0.189 0.000 1.158 567 G CA 0.573 45.808 45.100 0.224 0.000 0.771 567 G HN 0.582 nan 8.290 nan 0.000 0.545 568 G N 0.578 109.453 108.800 0.124 0.000 2.421 568 G HA2 -0.185 3.775 3.960 0.001 0.000 0.216 568 G HA3 -0.185 3.775 3.960 0.001 0.000 0.216 568 G C 1.952 176.900 174.900 0.078 0.000 1.171 568 G CA 0.800 45.946 45.100 0.076 0.000 0.775 568 G HN 0.454 nan 8.290 nan 0.000 0.543 569 R N -0.071 120.477 120.500 0.080 0.000 2.120 569 R HA -0.019 4.322 4.340 0.001 0.000 0.234 569 R C 2.764 179.111 176.300 0.079 0.000 1.123 569 R CA 1.276 57.419 56.100 0.071 0.000 0.975 569 R CB -0.242 30.096 30.300 0.063 0.000 0.866 569 R HN 0.448 nan 8.270 nan 0.000 0.446 570 Q N -0.010 119.850 119.800 0.100 0.000 2.123 570 Q HA -0.069 4.272 4.340 0.001 0.000 0.199 570 Q C 2.188 178.260 176.000 0.120 0.000 0.966 570 Q CA 1.143 57.006 55.803 0.100 0.000 0.845 570 Q CB 0.161 28.970 28.738 0.119 0.000 0.907 570 Q HN 0.160 nan 8.270 nan 0.000 0.439 571 V N 1.140 121.147 119.914 0.155 0.000 2.427 571 V HA -0.247 3.874 4.120 0.001 0.000 0.248 571 V C 2.110 178.282 176.094 0.129 0.000 1.051 571 V CA 1.434 63.838 62.300 0.173 0.000 1.048 571 V CB -0.404 31.510 31.823 0.153 0.000 0.666 571 V HN 0.349 nan 8.190 nan 0.000 0.456 572 I N 0.540 121.168 120.570 0.096 0.000 2.226 572 I HA -0.247 3.924 4.170 0.001 0.000 0.245 572 I C 2.621 178.796 176.117 0.096 0.000 1.100 572 I CA 1.580 62.930 61.300 0.083 0.000 1.374 572 I CB -0.548 37.491 38.000 0.065 0.000 1.057 572 I HN 0.301 nan 8.210 nan 0.000 0.413 573 A N 0.601 123.477 122.820 0.093 0.000 1.969 573 A HA -0.047 4.274 4.320 0.001 0.000 0.218 573 A C 2.509 180.181 177.584 0.146 0.000 1.169 573 A CA 1.487 53.582 52.037 0.097 0.000 0.635 573 A CB -0.631 18.408 19.000 0.065 0.000 0.810 573 A HN 0.422 nan 8.150 nan 0.000 0.445 574 A N -0.490 122.422 122.820 0.154 0.000 2.015 574 A HA 0.066 4.387 4.320 0.001 0.000 0.219 574 A C 2.147 179.920 177.584 0.315 0.000 1.163 574 A CA 1.602 53.790 52.037 0.252 0.000 0.646 574 A CB -0.658 18.464 19.000 0.202 0.000 0.806 574 A HN 0.335 nan 8.150 nan 0.000 0.448 575 V N 0.075 120.103 119.914 0.191 0.000 2.307 575 V HA -0.243 3.878 4.120 0.001 0.000 0.245 575 V C 2.405 178.561 176.094 0.103 0.000 1.045 575 V CA 2.246 64.627 62.300 0.134 0.000 1.024 575 V CB -0.624 31.268 31.823 0.115 0.000 0.651 575 V HN 0.522 nan 8.190 nan 0.000 0.449 576 K N -1.162 119.310 120.400 0.120 0.000 2.097 576 K HA -0.246 4.075 4.320 0.001 0.000 0.206 576 K C 1.941 178.599 176.600 0.096 0.000 1.049 576 K CA 1.940 58.285 56.287 0.095 0.000 0.933 576 K CB -0.298 32.260 32.500 0.097 0.000 0.717 576 K HN 0.657 nan 8.250 nan 0.000 0.442 577 W N 1.592 122.866 121.300 -0.043 0.000 2.354 577 W HA -0.203 4.458 4.660 0.002 0.000 0.315 577 W C 2.110 178.539 176.519 -0.149 0.000 1.206 577 W CA 1.999 59.297 57.345 -0.077 0.000 1.290 577 W CB -0.567 28.847 29.460 -0.076 0.000 1.152 577 W HN 0.031 nan 8.180 nan 0.000 0.489 578 A N 0.789 123.301 122.820 -0.513 0.000 1.940 578 A HA -0.237 4.083 4.320 0.001 0.000 0.219 578 A C 1.940 179.090 177.584 -0.723 0.000 1.176 578 A CA 2.174 53.551 52.037 -1.100 0.000 0.631 578 A CB -0.779 17.611 19.000 -1.016 0.000 0.814 578 A HN 0.448 nan 8.150 nan 0.000 0.446 579 K N -0.420 119.836 120.400 -0.240 0.000 2.211 579 K HA 0.038 4.359 4.320 0.001 0.000 0.203 579 K C 1.926 178.506 176.600 -0.032 0.000 1.050 579 K CA 0.932 57.233 56.287 0.023 0.000 0.945 579 K CB -0.202 32.336 32.500 0.063 0.000 0.732 579 K HN 0.448 nan 8.250 nan 0.000 0.451 580 A N 1.066 123.804 122.820 -0.136 0.000 2.178 580 A HA 0.098 4.419 4.320 0.001 0.000 0.211 580 A C 0.870 178.366 177.584 -0.148 0.000 1.157 580 A CA -0.042 51.933 52.037 -0.102 0.000 0.780 580 A CB -0.171 18.787 19.000 -0.069 0.000 0.828 580 A HN 0.111 nan 8.150 nan 0.000 0.476 581 I N 1.768 122.162 120.570 -0.294 0.000 2.587 581 I HA 0.074 4.245 4.170 0.001 0.000 0.284 581 I C -2.273 173.829 176.117 -0.024 0.000 1.134 581 I CA -1.675 59.466 61.300 -0.265 0.000 1.410 581 I CB 0.708 38.385 38.000 -0.538 0.000 1.392 581 I HN 0.032 nan 8.210 nan 0.000 0.545 582 P HA -0.043 nan 4.420 nan 0.000 0.256 582 P C 0.844 178.208 177.300 0.107 0.000 1.173 582 P CA 0.938 64.081 63.100 0.072 0.000 0.768 582 P CB 0.416 32.155 31.700 0.065 0.000 0.758 583 G N 2.835 111.678 108.800 0.073 0.000 2.234 583 G HA2 -0.375 3.586 3.960 0.001 0.000 0.235 583 G HA3 -0.375 3.586 3.960 0.001 0.000 0.235 583 G C 0.840 175.793 174.900 0.088 0.000 0.997 583 G CA 0.141 45.280 45.100 0.065 0.000 0.623 583 G HN 0.483 nan 8.290 nan 0.000 0.514 584 F N 1.906 121.842 119.950 -0.024 0.000 2.113 584 F HA 0.153 4.681 4.527 0.001 0.000 0.297 584 F C 2.749 178.533 175.800 -0.026 0.000 1.103 584 F CA 2.250 60.228 58.000 -0.036 0.000 1.248 584 F CB -0.191 38.742 39.000 -0.112 0.000 0.999 584 F HN 0.135 nan 8.300 nan 0.000 0.475 585 R N 0.029 120.557 120.500 0.047 0.000 2.152 585 R HA -0.148 4.192 4.340 0.001 0.000 0.232 585 R C 1.058 177.294 176.300 -0.106 0.000 1.117 585 R CA 1.451 57.527 56.100 -0.039 0.000 0.981 585 R CB -0.748 29.570 30.300 0.030 0.000 0.870 585 R HN 0.369 nan 8.270 nan 0.000 0.451 586 N N 0.071 118.721 118.700 -0.083 0.000 2.362 586 N HA 0.093 4.834 4.740 0.001 0.000 0.204 586 N C -0.395 175.058 175.510 -0.095 0.000 1.166 586 N CA 0.020 53.024 53.050 -0.077 0.000 0.831 586 N CB 0.295 38.757 38.487 -0.042 0.000 1.008 586 N HN 0.029 nan 8.380 nan 0.000 0.472 587 L N -0.332 120.793 121.223 -0.163 0.000 2.387 587 L HA 0.251 4.592 4.340 0.001 0.000 0.266 587 L C 0.873 177.665 176.870 -0.130 0.000 1.059 587 L CA -0.953 53.803 54.840 -0.141 0.000 0.801 587 L CB 0.729 42.650 42.059 -0.231 0.000 1.223 587 L HN 0.299 nan 8.230 nan 0.000 0.456 588 H N 0.853 119.838 119.070 -0.142 0.000 3.016 588 H HA -0.066 4.491 4.556 0.001 0.000 0.345 588 H C 0.658 175.897 175.328 -0.147 0.000 1.066 588 H CA 0.419 56.395 56.048 -0.120 0.000 1.390 588 H CB 1.177 30.878 29.762 -0.102 0.000 1.344 588 H HN 0.470 nan 8.280 nan 0.000 0.605 589 L N 3.961 125.037 121.223 -0.245 0.000 2.083 589 L HA -0.182 4.159 4.340 0.001 0.000 0.209 589 L C 1.778 178.667 176.870 0.031 0.000 1.083 589 L CA 1.800 56.575 54.840 -0.109 0.000 0.752 589 L CB -0.322 41.657 42.059 -0.134 0.000 0.899 589 L HN 0.679 nan 8.230 nan 0.000 0.433 590 D N -0.458 120.086 120.400 0.239 0.000 2.123 590 D HA -0.196 4.445 4.640 0.001 0.000 0.196 590 D C 1.747 178.047 176.300 -0.000 0.000 0.992 590 D CA 1.444 55.518 54.000 0.123 0.000 0.833 590 D CB -0.143 40.711 40.800 0.090 0.000 0.954 590 D HN 0.393 nan 8.370 nan 0.000 0.455 591 D N 0.126 120.510 120.400 -0.026 0.000 2.183 591 D HA -0.103 4.538 4.640 0.001 0.000 0.203 591 D C 1.972 178.192 176.300 -0.133 0.000 0.969 591 D CA 0.548 54.466 54.000 -0.136 0.000 0.842 591 D CB -0.202 40.505 40.800 -0.154 0.000 0.957 591 D HN 0.365 nan 8.370 nan 0.000 0.484 592 Q N -0.100 119.604 119.800 -0.159 0.000 2.084 592 Q HA -0.070 4.271 4.340 0.001 0.000 0.202 592 Q C 2.237 178.328 176.000 0.152 0.000 0.978 592 Q CA 0.984 56.701 55.803 -0.143 0.000 0.844 592 Q CB -0.041 28.578 28.738 -0.198 0.000 0.898 592 Q HN 0.302 nan 8.270 nan 0.000 0.426 593 M N -0.441 119.204 119.600 0.075 0.000 2.200 593 M HA -0.124 4.357 4.480 0.001 0.000 0.265 593 M C 2.050 178.403 176.300 0.089 0.000 1.066 593 M CA 1.238 56.598 55.300 0.100 0.000 1.127 593 M CB -0.000 32.639 32.600 0.065 0.000 1.379 593 M HN 0.206 nan 8.290 nan 0.000 0.420 594 T N 1.308 115.849 114.554 -0.021 0.000 2.674 594 T HA -0.137 4.214 4.350 0.001 0.000 0.265 594 T C 1.781 176.382 174.700 -0.165 0.000 1.039 594 T CA 1.226 63.212 62.100 -0.191 0.000 1.150 594 T CB -0.486 68.124 68.868 -0.430 0.000 0.864 594 T HN 0.315 nan 8.240 nan 0.000 0.427 595 L N 0.334 121.530 121.223 -0.044 0.000 2.017 595 L HA -0.056 4.285 4.340 0.001 0.000 0.208 595 L C 2.584 179.615 176.870 0.269 0.000 1.073 595 L CA 1.250 56.164 54.840 0.123 0.000 0.745 595 L CB -0.698 41.534 42.059 0.289 0.000 0.894 595 L HN 0.231 nan 8.230 nan 0.000 0.432 596 L N -0.807 120.592 121.223 0.294 0.000 2.141 596 L HA -0.212 4.128 4.340 0.001 0.000 0.209 596 L C 2.666 179.761 176.870 0.374 0.000 1.094 596 L CA 1.136 56.161 54.840 0.308 0.000 0.763 596 L CB -0.336 41.880 42.059 0.262 0.000 0.908 596 L HN 0.348 nan 8.230 nan 0.000 0.437 597 Q N -1.369 118.651 119.800 0.367 0.000 2.083 597 Q HA -0.152 4.189 4.340 0.001 0.000 0.198 597 Q C 1.832 178.222 176.000 0.649 0.000 0.969 597 Q CA 1.252 57.323 55.803 0.446 0.000 0.838 597 Q CB 0.025 28.995 28.738 0.387 0.000 0.900 597 Q HN 0.419 nan 8.270 nan 0.000 0.436 598 Y N -0.295 120.185 120.300 0.300 0.000 2.561 598 Y HA -0.012 4.539 4.550 0.001 0.000 0.291 598 Y C 1.536 177.639 175.900 0.338 0.000 1.141 598 Y CA 0.709 58.992 58.100 0.305 0.000 1.303 598 Y CB 0.372 38.909 38.460 0.129 0.000 1.015 598 Y HN 0.091 nan 8.280 nan 0.000 0.547 599 S N -2.117 113.854 115.700 0.453 0.000 3.053 599 S HA 0.007 4.478 4.470 0.001 0.000 0.255 599 S C 1.207 175.936 174.600 0.216 0.000 0.976 599 S CA -0.702 57.666 58.200 0.281 0.000 1.159 599 S CB -1.303 62.043 63.200 0.245 0.000 1.110 599 S HN 0.554 nan 8.310 nan 0.000 0.633 600 W N 1.106 122.514 121.300 0.180 0.000 2.374 600 W HA -0.006 4.654 4.660 0.001 0.000 0.288 600 W C 1.298 177.877 176.519 0.100 0.000 1.218 600 W CA 0.981 58.408 57.345 0.137 0.000 1.245 600 W CB -0.748 28.795 29.460 0.138 0.000 1.126 600 W HN 0.458 nan 8.180 nan 0.000 0.545 601 M N 1.980 120.930 119.600 -1.083 0.000 2.200 601 M HA -0.088 4.393 4.480 0.001 0.000 0.265 601 M C 2.626 178.675 176.300 -0.418 0.000 1.066 601 M CA 2.359 57.013 55.300 -1.077 0.000 1.127 601 M CB -0.884 31.079 32.600 -1.062 0.000 1.379 601 M HN -0.006 nan 8.290 nan 0.000 0.420 602 S N -0.197 115.365 115.700 -0.231 0.000 2.355 602 S HA -0.072 4.399 4.470 0.001 0.000 0.222 602 S C 1.890 176.475 174.600 -0.027 0.000 1.031 602 S CA 1.293 59.436 58.200 -0.095 0.000 0.993 602 S CB -0.422 62.742 63.200 -0.060 0.000 0.859 602 S HN 0.573 nan 8.310 nan 0.000 0.453 603 L N 0.901 122.115 121.223 -0.015 0.000 2.012 603 L HA -0.141 4.200 4.340 0.001 0.000 0.210 603 L C 2.759 179.644 176.870 0.025 0.000 1.073 603 L CA 1.186 56.031 54.840 0.008 0.000 0.748 603 L CB -0.493 41.579 42.059 0.022 0.000 0.891 603 L HN 0.383 nan 8.230 nan 0.000 0.431 604 M N -0.700 118.901 119.600 0.002 0.000 2.156 604 M HA -0.095 4.386 4.480 0.001 0.000 0.264 604 M C 2.580 178.886 176.300 0.010 0.000 1.067 604 M CA 1.815 57.125 55.300 0.018 0.000 1.131 604 M CB -1.401 31.220 32.600 0.035 0.000 1.368 604 M HN 0.263 nan 8.290 nan 0.000 0.416 605 A N -0.303 122.506 122.820 -0.019 0.000 1.902 605 A HA -0.181 4.140 4.320 0.001 0.000 0.217 605 A C 2.121 179.762 177.584 0.095 0.000 1.181 605 A CA 1.309 53.346 52.037 -0.001 0.000 0.623 605 A CB -0.987 18.000 19.000 -0.021 0.000 0.818 605 A HN 0.380 nan 8.150 nan 0.000 0.443 606 F N 0.733 120.678 119.950 -0.008 0.000 2.146 606 F HA 0.001 4.529 4.527 0.001 0.000 0.298 606 F C 2.577 178.486 175.800 0.182 0.000 1.096 606 F CA 0.814 58.860 58.000 0.076 0.000 1.275 606 F CB -0.513 38.516 39.000 0.048 0.000 1.008 606 F HN 0.248 nan 8.300 nan 0.000 0.480 607 A N 0.114 123.055 122.820 0.203 0.000 1.902 607 A HA -0.170 4.151 4.320 0.001 0.000 0.217 607 A C 2.121 179.746 177.584 0.067 0.000 1.181 607 A CA 1.720 53.862 52.037 0.175 0.000 0.623 607 A CB -1.288 17.767 19.000 0.092 0.000 0.818 607 A HN 0.460 nan 8.150 nan 0.000 0.443 608 L N 0.249 121.459 121.223 -0.023 0.000 1.989 608 L HA -0.058 4.283 4.340 0.001 0.000 0.211 608 L C 2.402 179.168 176.870 -0.173 0.000 1.071 608 L CA 2.623 57.369 54.840 -0.156 0.000 0.749 608 L CB -1.222 40.671 42.059 -0.277 0.000 0.890 608 L HN 0.291 nan 8.230 nan 0.000 0.431 609 G N -0.885 107.835 108.800 -0.135 0.000 2.442 609 G HA2 -0.343 3.617 3.960 0.001 0.000 0.219 609 G HA3 -0.343 3.617 3.960 0.001 0.000 0.219 609 G C 1.483 176.307 174.900 -0.127 0.000 1.141 609 G CA 0.780 45.796 45.100 -0.141 0.000 0.763 609 G HN 0.684 nan 8.290 nan 0.000 0.554 610 W N 1.585 122.672 121.300 -0.354 0.000 2.333 610 W HA -0.104 4.557 4.660 0.001 0.000 0.316 610 W C 2.599 178.932 176.519 -0.310 0.000 1.215 610 W CA 1.435 58.518 57.345 -0.438 0.000 1.278 610 W CB -0.154 28.761 29.460 -0.910 0.000 1.154 610 W HN 0.178 nan 8.180 nan 0.000 0.486 611 R N 0.271 120.591 120.500 -0.299 0.000 2.120 611 R HA -0.122 4.219 4.340 0.001 0.000 0.234 611 R C 2.457 178.544 176.300 -0.355 0.000 1.123 611 R CA 1.856 57.745 56.100 -0.352 0.000 0.975 611 R CB -0.623 29.591 30.300 -0.144 0.000 0.866 611 R HN 0.087 nan 8.270 nan 0.000 0.446 612 S N 0.520 116.053 115.700 -0.278 0.000 2.355 612 S HA -0.178 4.293 4.470 0.001 0.000 0.222 612 S C 1.669 176.126 174.600 -0.238 0.000 1.031 612 S CA 1.242 59.302 58.200 -0.235 0.000 0.993 612 S CB -0.424 62.653 63.200 -0.205 0.000 0.859 612 S HN 0.439 nan 8.310 nan 0.000 0.453 613 Y N 2.699 122.774 120.300 -0.374 0.000 2.224 613 Y HA -0.038 4.513 4.550 0.001 0.000 0.289 613 Y C 2.184 177.829 175.900 -0.425 0.000 1.146 613 Y CA 1.260 59.140 58.100 -0.367 0.000 1.182 613 Y CB -0.320 37.926 38.460 -0.356 0.000 0.983 613 Y HN -0.003 nan 8.280 nan 0.000 0.524 614 R N 0.204 120.098 120.500 -1.010 0.000 2.062 614 R HA -0.113 4.228 4.340 0.001 0.000 0.229 614 R C 2.370 178.324 176.300 -0.576 0.000 1.128 614 R CA 1.586 57.062 56.100 -1.040 0.000 0.960 614 R CB -0.558 29.067 30.300 -1.126 0.000 0.855 614 R HN 0.515 nan 8.270 nan 0.000 0.432 615 Q N 0.142 119.685 119.800 -0.428 0.000 2.123 615 Q HA -0.058 4.283 4.340 0.001 0.000 0.199 615 Q C 0.520 176.385 176.000 -0.225 0.000 0.966 615 Q CA 1.625 57.262 55.803 -0.276 0.000 0.845 615 Q CB 0.375 28.985 28.738 -0.212 0.000 0.907 615 Q HN 0.260 nan 8.270 nan 0.000 0.439 616 S N -1.960 113.603 115.700 -0.229 0.000 3.025 616 S HA 0.240 4.710 4.470 0.001 0.000 0.251 616 S C -0.093 174.381 174.600 -0.211 0.000 0.954 616 S CA -0.039 58.049 58.200 -0.186 0.000 1.092 616 S CB 0.892 64.004 63.200 -0.146 0.000 1.079 616 S HN 0.180 nan 8.310 nan 0.000 0.543 617 S N 1.273 116.827 115.700 -0.244 0.000 3.533 617 S HA -0.181 4.290 4.470 0.001 0.000 0.347 617 S C 1.063 175.421 174.600 -0.404 0.000 1.101 617 S CA 0.978 58.978 58.200 -0.333 0.000 1.009 617 S CB -2.158 60.797 63.200 -0.408 0.000 0.916 617 S HN 2.468 nan 8.310 nan 0.000 0.496 618 A N -1.056 121.641 122.820 -0.205 0.000 2.905 618 A HA -0.284 4.037 4.320 0.001 0.000 0.260 618 A C 1.315 178.806 177.584 -0.156 0.000 1.398 618 A CA 1.318 53.260 52.037 -0.159 0.000 0.840 618 A CB -1.875 17.048 19.000 -0.129 0.000 1.059 618 A HN 0.649 nan 8.150 nan 0.000 0.647 619 N N -1.409 117.197 118.700 -0.157 0.000 2.387 619 N HA 0.225 4.966 4.740 0.001 0.000 0.176 619 N C -0.015 175.449 175.510 -0.077 0.000 1.022 619 N CA 1.011 53.994 53.050 -0.111 0.000 0.883 619 N CB 0.024 38.443 38.487 -0.114 0.000 1.019 619 N HN 0.505 nan 8.380 nan 0.000 0.435 620 L N 1.122 122.291 121.223 -0.090 0.000 2.365 620 L HA 0.434 4.775 4.340 0.001 0.000 0.273 620 L C -0.277 176.539 176.870 -0.090 0.000 1.000 620 L CA -0.431 54.369 54.840 -0.066 0.000 0.819 620 L CB 2.046 44.068 42.059 -0.061 0.000 1.284 620 L HN -0.067 nan 8.230 nan 0.000 0.418 621 L N 2.761 123.942 121.223 -0.070 0.000 2.385 621 L HA 0.192 4.533 4.340 0.001 0.000 0.281 621 L C -0.424 176.367 176.870 -0.132 0.000 1.106 621 L CA -0.174 54.562 54.840 -0.174 0.000 0.856 621 L CB 0.409 42.358 42.059 -0.184 0.000 1.186 621 L HN 0.674 nan 8.230 nan 0.000 0.453 622 C N 4.100 123.282 119.300 -0.196 0.000 2.328 622 C HA 0.152 4.613 4.460 0.001 0.000 0.446 622 C C 1.639 176.574 174.990 -0.091 0.000 1.090 622 C CA -0.785 58.177 59.018 -0.093 0.000 1.510 622 C CB -1.664 26.011 27.740 -0.108 0.000 1.543 622 C HN 0.755 nan 8.230 nan 0.000 0.533 623 F N 1.732 121.653 119.950 -0.049 0.000 2.192 623 F HA -0.071 4.458 4.527 0.003 0.000 0.301 623 F C 1.596 177.400 175.800 0.008 0.000 1.079 623 F CA 1.670 59.653 58.000 -0.029 0.000 1.303 623 F CB -0.001 38.967 39.000 -0.055 0.000 1.024 623 F HN 0.599 nan 8.300 nan 0.000 0.494 624 A N -1.934 121.006 122.820 0.200 0.000 2.547 624 A HA 0.443 4.764 4.320 0.001 0.000 0.298 624 A C -2.125 175.566 177.584 0.178 0.000 1.062 624 A CA -1.023 51.144 52.037 0.216 0.000 0.748 624 A CB 0.391 19.559 19.000 0.281 0.000 1.288 624 A HN -0.146 nan 8.150 nan 0.000 0.396 625 P HA -0.238 nan 4.420 nan 0.000 0.220 625 P C 0.780 178.038 177.300 -0.070 0.000 1.142 625 P CA 2.292 65.449 63.100 0.095 0.000 0.801 625 P CB 0.237 32.061 31.700 0.205 0.000 0.764 626 D N -2.841 117.444 120.400 -0.191 0.000 2.392 626 D HA -0.019 4.622 4.640 0.001 0.000 0.206 626 D C 0.478 176.709 176.300 -0.116 0.000 1.046 626 D CA 0.263 54.093 54.000 -0.284 0.000 0.865 626 D CB -0.262 40.186 40.800 -0.587 0.000 0.969 626 D HN -0.029 nan 8.370 nan 0.000 0.509 627 L N 1.992 123.184 121.223 -0.051 0.000 2.384 627 L HA 0.481 4.822 4.340 0.001 0.000 0.261 627 L C -1.367 175.495 176.870 -0.013 0.000 1.024 627 L CA -0.502 54.292 54.840 -0.077 0.000 0.899 627 L CB 0.437 42.424 42.059 -0.120 0.000 1.243 627 L HN 0.061 nan 8.230 nan 0.000 0.449 628 I N 4.505 125.060 120.570 -0.025 0.000 2.474 628 I HA 0.358 4.529 4.170 0.001 0.000 0.294 628 I C 0.298 176.421 176.117 0.009 0.000 1.005 628 I CA -0.703 60.614 61.300 0.027 0.000 1.113 628 I CB 2.687 40.682 38.000 -0.009 0.000 1.289 628 I HN 0.356 nan 8.210 nan 0.000 0.436 629 I N 6.232 126.849 120.570 0.079 0.000 2.293 629 I HA 0.009 4.180 4.170 0.001 0.000 0.299 629 I C 0.197 176.327 176.117 0.022 0.000 1.153 629 I CA -0.291 61.034 61.300 0.043 0.000 1.302 629 I CB -0.478 37.598 38.000 0.126 0.000 1.460 629 I HN 0.670 nan 8.210 nan 0.000 0.552 630 N N 4.328 123.026 118.700 -0.005 0.000 2.294 630 N HA -0.038 4.703 4.740 0.001 0.000 0.248 630 N C 0.954 176.463 175.510 -0.003 0.000 1.300 630 N CA -0.508 52.536 53.050 -0.010 0.000 0.925 630 N CB 0.463 38.939 38.487 -0.017 0.000 1.188 630 N HN 0.468 nan 8.380 nan 0.000 0.512 631 E N -0.600 119.594 120.200 -0.010 0.000 2.118 631 E HA -0.335 4.016 4.350 0.001 0.000 0.195 631 E C 1.374 177.969 176.600 -0.009 0.000 0.992 631 E CA 1.384 57.778 56.400 -0.011 0.000 0.804 631 E CB -0.061 29.626 29.700 -0.022 0.000 0.741 631 E HN 0.716 nan 8.360 nan 0.000 0.458 632 Q N 0.079 119.874 119.800 -0.009 0.000 2.050 632 Q HA -0.163 4.178 4.340 0.001 0.000 0.202 632 Q C 2.308 178.308 176.000 0.001 0.000 0.980 632 Q CA 1.401 57.201 55.803 -0.005 0.000 0.840 632 Q CB -0.322 28.414 28.738 -0.004 0.000 0.898 632 Q HN 0.182 nan 8.270 nan 0.000 0.424 633 R N 0.003 120.501 120.500 -0.002 0.000 2.115 633 R HA -0.009 4.332 4.340 0.001 0.000 0.226 633 R C 2.130 178.436 176.300 0.010 0.000 1.100 633 R CA 1.183 57.280 56.100 -0.006 0.000 0.980 633 R CB -0.231 30.049 30.300 -0.033 0.000 0.875 633 R HN 0.206 nan 8.270 nan 0.000 0.445 634 M N 0.393 120.008 119.600 0.024 0.000 2.358 634 M HA -0.115 4.365 4.480 0.001 0.000 0.264 634 M C 1.889 178.228 176.300 0.064 0.000 1.064 634 M CA 1.594 56.932 55.300 0.063 0.000 1.093 634 M CB -0.110 32.533 32.600 0.071 0.000 1.401 634 M HN -0.025 nan 8.290 nan 0.000 0.440 635 T N -0.341 114.228 114.554 0.026 0.000 3.107 635 T HA 0.221 4.572 4.350 0.001 0.000 0.249 635 T C 0.548 175.267 174.700 0.032 0.000 1.096 635 T CA -0.261 61.848 62.100 0.016 0.000 1.012 635 T CB -0.479 68.383 68.868 -0.009 0.000 0.977 635 T HN 0.292 nan 8.240 nan 0.000 0.527 636 L N 1.717 122.963 121.223 0.038 0.000 2.492 636 L HA 0.155 4.496 4.340 0.001 0.000 0.280 636 L C -0.893 176.013 176.870 0.060 0.000 1.240 636 L CA -1.376 53.490 54.840 0.043 0.000 0.831 636 L CB 0.106 42.187 42.059 0.037 0.000 1.100 636 L HN 0.034 nan 8.230 nan 0.000 0.505 637 P HA -0.233 nan 4.420 nan 0.000 0.225 637 P C 0.664 178.023 177.300 0.099 0.000 1.154 637 P CA 1.628 64.774 63.100 0.077 0.000 0.885 637 P CB 0.113 31.860 31.700 0.079 0.000 0.785 638 C N -5.074 114.290 119.300 0.107 0.000 3.865 638 C HA 0.338 4.799 4.460 0.001 0.000 0.297 638 C C 1.936 176.982 174.990 0.092 0.000 1.758 638 C CA -0.458 58.642 59.018 0.137 0.000 1.778 638 C CB -1.304 26.551 27.740 0.193 0.000 3.158 638 C HN 0.174 nan 8.230 nan 0.000 0.598 639 M N 0.598 120.239 119.600 0.068 0.000 2.065 639 M HA -0.156 4.325 4.480 0.001 0.000 0.259 639 M C 1.864 178.185 176.300 0.036 0.000 1.069 639 M CA 2.236 57.555 55.300 0.031 0.000 1.110 639 M CB -0.596 32.030 32.600 0.042 0.000 1.328 639 M HN 0.494 nan 8.290 nan 0.000 0.405 640 Y N 0.916 121.203 120.300 -0.022 0.000 2.242 640 Y HA -0.235 4.315 4.550 0.001 0.000 0.291 640 Y C 1.573 177.445 175.900 -0.047 0.000 1.137 640 Y CA 2.281 60.361 58.100 -0.032 0.000 1.181 640 Y CB -0.649 37.800 38.460 -0.020 0.000 0.989 640 Y HN 0.440 nan 8.280 nan 0.000 0.527 641 D N -0.315 120.090 120.400 0.007 0.000 2.172 641 D HA -0.293 4.348 4.640 0.001 0.000 0.196 641 D C 1.997 178.207 176.300 -0.151 0.000 0.999 641 D CA 2.055 56.056 54.000 0.002 0.000 0.856 641 D CB -0.403 40.526 40.800 0.217 0.000 0.934 641 D HN 0.711 nan 8.370 nan 0.000 0.453 642 Q N -0.591 119.005 119.800 -0.340 0.000 2.349 642 Q HA 0.107 4.447 4.340 0.001 0.000 0.209 642 Q C 1.722 177.559 176.000 -0.272 0.000 0.920 642 Q CA 0.554 56.064 55.803 -0.488 0.000 0.901 642 Q CB -0.279 27.867 28.738 -0.986 0.000 1.021 642 Q HN 0.271 nan 8.270 nan 0.000 0.519 643 C N 2.458 121.603 119.300 -0.258 0.000 2.448 643 C HA -0.007 4.454 4.460 0.001 0.000 0.280 643 C C 2.509 177.327 174.990 -0.288 0.000 1.398 643 C CA 0.945 59.860 59.018 -0.171 0.000 1.774 643 C CB -0.703 27.002 27.740 -0.059 0.000 1.888 643 C HN 0.661 nan 8.230 nan 0.000 0.519 644 K N 1.074 121.108 120.400 -0.610 0.000 2.113 644 K HA -0.250 4.070 4.320 0.001 0.000 0.208 644 K C 1.323 177.679 176.600 -0.406 0.000 1.047 644 K CA 2.191 58.051 56.287 -0.712 0.000 0.928 644 K CB -0.597 31.256 32.500 -1.079 0.000 0.716 644 K HN 0.601 nan 8.250 nan 0.000 0.446 645 H N -0.005 118.974 119.070 -0.152 0.000 2.436 645 H HA 0.132 4.689 4.556 0.001 0.000 0.294 645 H C 2.052 177.393 175.328 0.021 0.000 1.048 645 H CA 1.620 57.640 56.048 -0.046 0.000 1.353 645 H CB 0.014 29.724 29.762 -0.087 0.000 1.414 645 H HN 0.117 nan 8.280 nan 0.000 0.536 646 M N -0.008 119.619 119.600 0.045 0.000 2.132 646 M HA -0.130 4.351 4.480 0.001 0.000 0.263 646 M C 1.871 178.154 176.300 -0.029 0.000 1.065 646 M CA 1.347 56.640 55.300 -0.012 0.000 1.122 646 M CB -0.121 32.428 32.600 -0.085 0.000 1.365 646 M HN 0.235 nan 8.290 nan 0.000 0.411 647 L N -1.134 120.063 121.223 -0.043 0.000 2.083 647 L HA -0.243 4.098 4.340 0.001 0.000 0.209 647 L C 2.567 179.436 176.870 -0.001 0.000 1.083 647 L CA 1.251 56.067 54.840 -0.040 0.000 0.752 647 L CB -0.747 41.294 42.059 -0.030 0.000 0.899 647 L HN 0.276 nan 8.230 nan 0.000 0.433 648 Y N 0.441 120.708 120.300 -0.055 0.000 2.053 648 Y HA -0.326 4.225 4.550 0.001 0.000 0.277 648 Y C 2.565 178.462 175.900 -0.004 0.000 1.159 648 Y CA 2.168 60.257 58.100 -0.019 0.000 1.125 648 Y CB -0.644 37.824 38.460 0.013 0.000 0.969 648 Y HN 0.014 nan 8.280 nan 0.000 0.492 649 V N -0.755 119.107 119.914 -0.085 0.000 2.407 649 V HA -0.224 3.897 4.120 0.001 0.000 0.248 649 V C 2.348 178.333 176.094 -0.182 0.000 1.055 649 V CA 2.650 64.863 62.300 -0.144 0.000 1.049 649 V CB -1.064 30.815 31.823 0.092 0.000 0.662 649 V HN 0.577 nan 8.190 nan 0.000 0.455 650 S N -0.342 115.274 115.700 -0.140 0.000 2.368 650 S HA -0.223 4.247 4.470 0.001 0.000 0.225 650 S C 2.281 176.789 174.600 -0.153 0.000 1.030 650 S CA 2.263 60.382 58.200 -0.136 0.000 0.999 650 S CB -0.682 62.446 63.200 -0.120 0.000 0.844 650 S HN 0.884 nan 8.310 nan 0.000 0.459 651 S N 0.710 116.313 115.700 -0.162 0.000 2.359 651 S HA -0.124 4.347 4.470 0.001 0.000 0.224 651 S C 1.906 176.396 174.600 -0.183 0.000 1.035 651 S CA 1.427 59.546 58.200 -0.135 0.000 1.018 651 S CB -0.645 62.483 63.200 -0.119 0.000 0.876 651 S HN 0.557 nan 8.310 nan 0.000 0.448 652 E N 1.072 121.084 120.200 -0.314 0.000 2.110 652 E HA -0.086 4.265 4.350 0.001 0.000 0.193 652 E C 2.159 178.595 176.600 -0.274 0.000 0.988 652 E CA 0.977 57.196 56.400 -0.301 0.000 0.804 652 E CB -0.518 28.946 29.700 -0.393 0.000 0.745 652 E HN 0.553 nan 8.360 nan 0.000 0.458 653 L N 0.021 121.044 121.223 -0.333 0.000 2.083 653 L HA -0.203 4.137 4.340 0.001 0.000 0.209 653 L C 2.598 178.861 176.870 -1.013 0.000 1.083 653 L CA 1.243 55.767 54.840 -0.526 0.000 0.752 653 L CB -0.452 41.321 42.059 -0.476 0.000 0.899 653 L HN 0.187 nan 8.230 nan 0.000 0.433 654 H N 0.155 118.681 119.070 -0.907 0.000 2.333 654 H HA -0.146 4.411 4.556 0.002 0.000 0.302 654 H C 2.439 177.578 175.328 -0.316 0.000 1.075 654 H CA 1.725 57.387 56.048 -0.643 0.000 1.348 654 H CB 0.081 29.736 29.762 -0.179 0.000 1.393 654 H HN 0.040 nan 8.280 nan 0.000 0.509 655 R N -0.293 120.038 120.500 -0.281 0.000 2.097 655 R HA -0.132 4.208 4.340 0.001 0.000 0.236 655 R C 1.616 177.780 176.300 -0.226 0.000 1.135 655 R CA 1.918 57.880 56.100 -0.228 0.000 0.934 655 R CB -0.356 29.868 30.300 -0.127 0.000 0.846 655 R HN 0.325 nan 8.270 nan 0.000 0.431 656 L N 1.569 122.668 121.223 -0.206 0.000 2.552 656 L HA 0.013 4.354 4.340 0.001 0.000 0.227 656 L C 0.212 177.005 176.870 -0.128 0.000 1.146 656 L CA 1.128 55.888 54.840 -0.134 0.000 0.858 656 L CB -0.441 41.563 42.059 -0.090 0.000 0.969 656 L HN 0.310 nan 8.230 nan 0.000 0.451 657 Q N -0.101 119.564 119.800 -0.225 0.000 2.453 657 Q HA -0.169 4.172 4.340 0.001 0.000 0.330 657 Q C -0.363 175.664 176.000 0.046 0.000 1.417 657 Q CA 0.334 56.082 55.803 -0.091 0.000 0.902 657 Q CB -1.980 26.735 28.738 -0.038 0.000 1.154 657 Q HN 0.122 nan 8.270 nan 0.000 0.395 658 V N 1.637 121.569 119.914 0.031 0.000 2.572 658 V HA 0.125 4.246 4.120 0.001 0.000 0.291 658 V C 1.307 177.679 176.094 0.464 0.000 1.039 658 V CA 0.634 63.072 62.300 0.229 0.000 1.055 658 V CB 1.340 33.320 31.823 0.261 0.000 0.969 658 V HN 0.607 nan 8.190 nan 0.000 0.482 659 S N 4.518 120.427 115.700 0.348 0.000 2.634 659 S HA 0.205 4.676 4.470 0.001 0.000 0.261 659 S C 0.792 175.667 174.600 0.458 0.000 1.271 659 S CA -0.204 58.225 58.200 0.382 0.000 0.985 659 S CB 0.488 63.827 63.200 0.232 0.000 0.968 659 S HN 0.609 nan 8.310 nan 0.000 0.568 660 Y N 0.979 121.448 120.300 0.283 0.000 2.145 660 Y HA -0.049 4.502 4.550 0.001 0.000 0.286 660 Y C 2.330 178.254 175.900 0.039 0.000 1.145 660 Y CA 1.987 60.169 58.100 0.137 0.000 1.148 660 Y CB -0.823 37.750 38.460 0.188 0.000 0.981 660 Y HN 0.889 nan 8.280 nan 0.000 0.507 661 E N -0.167 120.049 120.200 0.028 0.000 2.077 661 E HA -0.223 4.128 4.350 0.001 0.000 0.193 661 E C 2.073 178.628 176.600 -0.075 0.000 0.989 661 E CA 1.508 57.849 56.400 -0.099 0.000 0.800 661 E CB -0.123 29.570 29.700 -0.011 0.000 0.746 661 E HN 0.613 nan 8.360 nan 0.000 0.452 662 E N 0.057 120.270 120.200 0.021 0.000 2.058 662 E HA -0.239 4.112 4.350 0.001 0.000 0.194 662 E C 1.961 178.580 176.600 0.031 0.000 0.997 662 E CA 1.222 57.647 56.400 0.041 0.000 0.801 662 E CB -0.274 29.486 29.700 0.101 0.000 0.746 662 E HN 0.308 nan 8.360 nan 0.000 0.450 663 Y N 1.715 121.937 120.300 -0.129 0.000 2.128 663 Y HA -0.239 4.312 4.550 0.001 0.000 0.284 663 Y C 1.897 177.676 175.900 -0.202 0.000 1.154 663 Y CA 1.447 59.407 58.100 -0.234 0.000 1.149 663 Y CB -0.372 37.547 38.460 -0.901 0.000 0.976 663 Y HN -0.058 nan 8.280 nan 0.000 0.505 664 L N -1.070 119.808 121.223 -0.574 0.000 2.017 664 L HA -0.306 4.035 4.340 0.001 0.000 0.208 664 L C 2.681 179.353 176.870 -0.329 0.000 1.073 664 L CA 1.569 56.064 54.840 -0.576 0.000 0.745 664 L CB -1.027 40.742 42.059 -0.483 0.000 0.894 664 L HN 0.339 nan 8.230 nan 0.000 0.432 665 C N -0.530 118.653 119.300 -0.195 0.000 2.432 665 C HA -0.181 4.280 4.460 0.001 0.000 0.277 665 C C 2.914 177.831 174.990 -0.123 0.000 1.249 665 C CA 0.746 59.706 59.018 -0.098 0.000 1.725 665 C CB -0.682 27.051 27.740 -0.012 0.000 2.028 665 C HN 0.484 nan 8.230 nan 0.000 0.477 666 M N 0.506 120.034 119.600 -0.121 0.000 2.108 666 M HA -0.204 4.277 4.480 0.001 0.000 0.261 666 M C 2.347 178.454 176.300 -0.322 0.000 1.066 666 M CA 1.749 56.947 55.300 -0.170 0.000 1.107 666 M CB -0.589 31.975 32.600 -0.060 0.000 1.356 666 M HN 0.379 nan 8.290 nan 0.000 0.406 667 K N -0.146 120.072 120.400 -0.303 0.000 2.057 667 K HA -0.139 4.182 4.320 0.001 0.000 0.207 667 K C 1.768 178.304 176.600 -0.106 0.000 1.049 667 K CA 1.806 57.921 56.287 -0.287 0.000 0.931 667 K CB -0.033 32.254 32.500 -0.355 0.000 0.714 667 K HN 0.259 nan 8.250 nan 0.000 0.440 668 T N 1.625 116.125 114.554 -0.089 0.000 2.746 668 T HA -0.137 4.214 4.350 0.001 0.000 0.267 668 T C 1.587 176.193 174.700 -0.157 0.000 1.039 668 T CA 0.996 63.011 62.100 -0.140 0.000 1.142 668 T CB -0.127 68.412 68.868 -0.550 0.000 0.866 668 T HN 0.057 nan 8.240 nan 0.000 0.444 669 L N 0.822 121.964 121.223 -0.135 0.000 2.079 669 L HA 0.032 4.373 4.340 0.001 0.000 0.210 669 L C 2.273 179.126 176.870 -0.028 0.000 1.081 669 L CA 1.334 56.150 54.840 -0.040 0.000 0.752 669 L CB -1.039 41.029 42.059 0.015 0.000 0.896 669 L HN 0.307 nan 8.230 nan 0.000 0.433 670 L N -1.576 119.581 121.223 -0.110 0.000 2.131 670 L HA -0.211 4.130 4.340 0.001 0.000 0.210 670 L C 2.367 179.262 176.870 0.042 0.000 1.092 670 L CA 0.514 55.294 54.840 -0.100 0.000 0.759 670 L CB -0.496 41.423 42.059 -0.233 0.000 0.903 670 L HN 0.274 nan 8.230 nan 0.000 0.435 671 L N -0.108 121.165 121.223 0.082 0.000 2.201 671 L HA -0.112 4.229 4.340 0.001 0.000 0.212 671 L C 1.489 178.492 176.870 0.221 0.000 1.105 671 L CA 1.702 56.634 54.840 0.154 0.000 0.775 671 L CB -0.071 42.038 42.059 0.084 0.000 0.913 671 L HN 0.171 nan 8.230 nan 0.000 0.440 672 L N -1.001 120.343 121.223 0.202 0.000 3.110 672 L HA 0.264 4.605 4.340 0.001 0.000 0.266 672 L C 1.617 178.676 176.870 0.316 0.000 1.257 672 L CA 0.443 55.500 54.840 0.361 0.000 1.038 672 L CB -0.278 41.846 42.059 0.108 0.000 1.395 672 L HN 0.196 nan 8.230 nan 0.000 0.566 673 S N -1.372 114.464 115.700 0.226 0.000 2.496 673 S HA 0.076 4.547 4.470 0.001 0.000 0.224 673 S C 0.785 175.586 174.600 0.335 0.000 0.996 673 S CA 0.193 58.510 58.200 0.194 0.000 0.927 673 S CB 0.010 63.239 63.200 0.049 0.000 0.774 673 S HN 0.440 nan 8.310 nan 0.000 0.524 674 S N 0.109 115.995 115.700 0.310 0.000 2.537 674 S HA 0.723 5.194 4.470 0.001 0.000 0.271 674 S C -0.905 173.768 174.600 0.122 0.000 1.148 674 S CA -0.353 57.989 58.200 0.236 0.000 0.868 674 S CB 1.551 64.915 63.200 0.274 0.000 1.115 674 S HN 1.046 nan 8.310 nan 0.000 0.461 675 V N -2.281 117.639 119.914 0.010 0.000 3.130 675 V HA 0.859 4.979 4.120 0.001 0.000 0.310 675 V C -2.996 173.067 176.094 -0.050 0.000 1.158 675 V CA -2.737 59.436 62.300 -0.212 0.000 1.029 675 V CB 1.650 33.204 31.823 -0.448 0.000 1.057 675 V HN 0.835 nan 8.190 nan 0.000 0.436 676 P HA 0.132 nan 4.420 nan 0.000 0.268 676 P C -0.850 176.430 177.300 -0.033 0.000 1.205 676 P CA -0.091 63.031 63.100 0.036 0.000 0.771 676 P CB 0.774 32.452 31.700 -0.037 0.000 0.858 677 K N 3.526 123.918 120.400 -0.014 0.000 2.165 677 K HA 0.066 4.387 4.320 0.001 0.000 0.270 677 K C 0.032 176.608 176.600 -0.040 0.000 1.091 677 K CA 0.880 57.148 56.287 -0.033 0.000 1.019 677 K CB -0.955 31.526 32.500 -0.030 0.000 1.101 677 K HN 0.349 nan 8.250 nan 0.000 0.397 678 D N 2.075 122.444 120.400 -0.052 0.000 3.320 678 D HA 0.010 4.651 4.640 0.001 0.000 0.607 678 D C 0.084 176.342 176.300 -0.071 0.000 0.353 678 D CA 0.920 54.887 54.000 -0.055 0.000 1.055 678 D CB -0.849 39.918 40.800 -0.055 0.000 1.333 678 D HN 0.652 nan 8.370 nan 0.000 0.266 679 G N 0.405 109.144 108.800 -0.102 0.000 2.353 679 G HA2 0.261 4.222 3.960 0.001 0.000 0.424 679 G HA3 0.261 4.222 3.960 0.001 0.000 0.424 679 G C -1.515 173.277 174.900 -0.179 0.000 1.320 679 G CA -0.366 44.654 45.100 -0.132 0.000 0.995 679 G HN 0.206 nan 8.290 nan 0.000 0.580 680 L N -0.799 120.302 121.223 -0.204 0.000 2.322 680 L HA 0.572 4.913 4.340 0.001 0.000 0.269 680 L C 1.429 178.199 176.870 -0.167 0.000 1.012 680 L CA -1.166 53.538 54.840 -0.226 0.000 0.815 680 L CB 1.644 43.523 42.059 -0.300 0.000 1.295 680 L HN 0.718 nan 8.230 nan 0.000 0.438 681 K N -0.046 120.235 120.400 -0.199 0.000 2.360 681 K HA -0.026 4.295 4.320 0.001 0.000 0.201 681 K C 0.569 177.119 176.600 -0.083 0.000 1.046 681 K CA 0.938 57.113 56.287 -0.187 0.000 0.945 681 K CB 0.032 32.293 32.500 -0.397 0.000 0.750 681 K HN 0.496 nan 8.250 nan 0.000 0.464 682 S N 0.403 116.071 115.700 -0.053 0.000 2.809 682 S HA 0.042 4.512 4.470 0.001 0.000 0.248 682 S C 0.765 175.383 174.600 0.030 0.000 1.071 682 S CA -0.432 57.770 58.200 0.002 0.000 1.059 682 S CB 0.752 63.968 63.200 0.026 0.000 0.923 682 S HN 0.174 nan 8.310 nan 0.000 0.516 683 Q N 3.297 123.097 119.800 -0.000 0.000 2.133 683 Q HA -0.251 4.090 4.340 0.001 0.000 0.208 683 Q C 2.053 178.127 176.000 0.124 0.000 0.991 683 Q CA 2.452 58.285 55.803 0.051 0.000 0.867 683 Q CB -0.182 28.552 28.738 -0.006 0.000 0.911 683 Q HN 0.647 nan 8.270 nan 0.000 0.417 684 E N 0.341 120.578 120.200 0.062 0.000 2.048 684 E HA -0.274 4.077 4.350 0.001 0.000 0.202 684 E C 2.063 178.698 176.600 0.058 0.000 1.021 684 E CA 1.682 58.111 56.400 0.049 0.000 0.825 684 E CB -1.144 28.569 29.700 0.023 0.000 0.756 684 E HN 0.530 nan 8.360 nan 0.000 0.454 685 L N -0.112 121.145 121.223 0.058 0.000 2.093 685 L HA -0.115 4.226 4.340 0.001 0.000 0.208 685 L C 2.664 179.573 176.870 0.066 0.000 1.085 685 L CA 1.284 56.149 54.840 0.043 0.000 0.755 685 L CB -0.315 41.762 42.059 0.029 0.000 0.904 685 L HN 0.046 nan 8.230 nan 0.000 0.435 686 F N 1.514 121.451 119.950 -0.022 0.000 2.025 686 F HA -0.344 4.183 4.527 0.001 0.000 0.297 686 F C 2.253 178.060 175.800 0.012 0.000 1.132 686 F CA 2.278 60.273 58.000 -0.008 0.000 1.191 686 F CB -0.493 38.492 39.000 -0.024 0.000 0.963 686 F HN 0.185 nan 8.300 nan 0.000 0.481 687 D N 0.104 120.505 120.400 0.002 0.000 2.182 687 D HA -0.218 4.423 4.640 0.001 0.000 0.201 687 D C 2.186 178.408 176.300 -0.129 0.000 0.986 687 D CA 1.465 55.404 54.000 -0.103 0.000 0.847 687 D CB -0.453 40.376 40.800 0.048 0.000 0.942 687 D HN 0.587 nan 8.370 nan 0.000 0.467 688 E N 0.302 120.454 120.200 -0.081 0.000 2.047 688 E HA -0.120 4.231 4.350 0.001 0.000 0.191 688 E C 2.368 178.900 176.600 -0.114 0.000 0.987 688 E CA 0.458 56.813 56.400 -0.075 0.000 0.799 688 E CB 0.033 29.704 29.700 -0.047 0.000 0.752 688 E HN 0.234 nan 8.360 nan 0.000 0.449 689 I N 0.537 121.031 120.570 -0.126 0.000 2.179 689 I HA -0.276 3.895 4.170 0.001 0.000 0.242 689 I C 2.879 178.941 176.117 -0.092 0.000 1.088 689 I CA 1.142 62.380 61.300 -0.104 0.000 1.357 689 I CB -0.376 37.612 38.000 -0.020 0.000 1.051 689 I HN 0.101 nan 8.210 nan 0.000 0.409 690 R N 0.687 121.049 120.500 -0.230 0.000 2.091 690 R HA -0.255 4.086 4.340 0.001 0.000 0.238 690 R C 2.341 178.612 176.300 -0.048 0.000 1.136 690 R CA 1.898 57.887 56.100 -0.184 0.000 0.959 690 R CB -0.227 29.800 30.300 -0.456 0.000 0.856 690 R HN 0.167 nan 8.270 nan 0.000 0.437 691 M N 0.176 119.726 119.600 -0.084 0.000 2.086 691 M HA -0.126 4.354 4.480 0.001 0.000 0.261 691 M C 1.839 178.101 176.300 -0.063 0.000 1.067 691 M CA 2.113 57.391 55.300 -0.037 0.000 1.116 691 M CB -0.343 32.228 32.600 -0.048 0.000 1.348 691 M HN 0.121 nan 8.290 nan 0.000 0.407 692 T N -0.584 113.881 114.554 -0.148 0.000 2.759 692 T HA -0.187 4.164 4.350 0.001 0.000 0.269 692 T C 1.421 175.931 174.700 -0.316 0.000 1.042 692 T CA 1.773 63.711 62.100 -0.270 0.000 1.140 692 T CB -0.593 68.023 68.868 -0.420 0.000 0.864 692 T HN 0.400 nan 8.240 nan 0.000 0.455 693 Y N 0.345 120.611 120.300 -0.056 0.000 2.475 693 Y HA 0.283 4.834 4.550 0.002 0.000 0.289 693 Y C 2.063 177.954 175.900 -0.015 0.000 1.121 693 Y CA -0.532 57.541 58.100 -0.046 0.000 1.257 693 Y CB -0.464 37.963 38.460 -0.054 0.000 1.026 693 Y HN 0.218 nan 8.280 nan 0.000 0.555 694 I N -0.254 120.398 120.570 0.137 0.000 2.286 694 I HA -0.273 3.898 4.170 0.001 0.000 0.245 694 I C 2.002 178.141 176.117 0.037 0.000 1.104 694 I CA 1.380 62.780 61.300 0.166 0.000 1.397 694 I CB -0.210 37.938 38.000 0.247 0.000 1.072 694 I HN 0.096 nan 8.210 nan 0.000 0.417 695 K N 0.203 120.579 120.400 -0.041 0.000 2.217 695 K HA -0.185 4.136 4.320 0.001 0.000 0.202 695 K C 1.951 178.474 176.600 -0.128 0.000 1.051 695 K CA 0.908 57.115 56.287 -0.132 0.000 0.952 695 K CB -0.006 32.421 32.500 -0.121 0.000 0.736 695 K HN 0.075 nan 8.250 nan 0.000 0.453 696 E N 1.226 121.383 120.200 -0.073 0.000 2.106 696 E HA -0.144 4.206 4.350 0.001 0.000 0.192 696 E C 1.693 178.276 176.600 -0.029 0.000 0.984 696 E CA 0.591 56.967 56.400 -0.041 0.000 0.806 696 E CB -0.080 29.647 29.700 0.044 0.000 0.750 696 E HN 0.095 nan 8.360 nan 0.000 0.458 697 L N -0.307 120.913 121.223 -0.006 0.000 2.141 697 L HA 0.061 4.402 4.340 0.001 0.000 0.209 697 L C 2.017 178.836 176.870 -0.084 0.000 1.094 697 L CA 2.261 57.099 54.840 -0.004 0.000 0.763 697 L CB -0.956 41.141 42.059 0.064 0.000 0.908 697 L HN 0.193 nan 8.230 nan 0.000 0.437 698 G N -0.637 108.025 108.800 -0.230 0.000 2.421 698 G HA2 -0.249 3.712 3.960 0.001 0.000 0.216 698 G HA3 -0.249 3.712 3.960 0.001 0.000 0.216 698 G C 1.669 176.421 174.900 -0.247 0.000 1.171 698 G CA 0.759 45.609 45.100 -0.416 0.000 0.775 698 G HN 0.415 nan 8.290 nan 0.000 0.543 699 K N 0.625 120.923 120.400 -0.170 0.000 2.063 699 K HA -0.018 4.303 4.320 0.001 0.000 0.208 699 K C 2.953 179.510 176.600 -0.072 0.000 1.048 699 K CA 1.064 57.285 56.287 -0.110 0.000 0.928 699 K CB -0.264 32.186 32.500 -0.084 0.000 0.713 699 K HN 0.266 nan 8.250 nan 0.000 0.442 700 A N 1.615 124.401 122.820 -0.055 0.000 1.883 700 A HA -0.182 4.139 4.320 0.001 0.000 0.217 700 A C 2.148 179.724 177.584 -0.013 0.000 1.186 700 A CA 1.430 53.454 52.037 -0.021 0.000 0.624 700 A CB -0.666 18.328 19.000 -0.010 0.000 0.822 700 A HN 0.192 nan 8.150 nan 0.000 0.444 701 I N 0.341 120.890 120.570 -0.034 0.000 2.163 701 I HA -0.264 3.907 4.170 0.001 0.000 0.243 701 I C 2.558 178.658 176.117 -0.029 0.000 1.085 701 I CA 1.750 63.036 61.300 -0.023 0.000 1.347 701 I CB -0.446 37.524 38.000 -0.050 0.000 1.044 701 I HN 0.372 nan 8.210 nan 0.000 0.408 702 V N 0.396 120.273 119.914 -0.062 0.000 2.490 702 V HA -0.226 3.894 4.120 0.001 0.000 0.250 702 V C 2.001 178.087 176.094 -0.013 0.000 1.061 702 V CA 2.016 64.290 62.300 -0.043 0.000 1.064 702 V CB -1.029 30.756 31.823 -0.064 0.000 0.670 702 V HN 0.607 nan 8.190 nan 0.000 0.461 703 K N 0.339 120.734 120.400 -0.009 0.000 2.500 703 K HA 0.222 4.543 4.320 0.001 0.000 0.206 703 K C 1.848 178.462 176.600 0.022 0.000 1.034 703 K CA 0.086 56.377 56.287 0.007 0.000 1.179 703 K CB 0.093 32.596 32.500 0.005 0.000 0.884 703 K HN 0.494 nan 8.250 nan 0.000 0.493 704 R N -0.148 120.368 120.500 0.027 0.000 2.383 704 R HA 0.082 4.422 4.340 0.001 0.000 0.205 704 R C 0.620 176.943 176.300 0.039 0.000 0.875 704 R CA 0.237 56.362 56.100 0.042 0.000 1.039 704 R CB 0.434 30.768 30.300 0.057 0.000 1.267 704 R HN 0.080 nan 8.270 nan 0.000 0.635 705 E N 0.431 120.651 120.200 0.032 0.000 2.007 705 E HA 0.178 4.528 4.350 0.001 0.000 0.204 705 E C -0.159 176.460 176.600 0.031 0.000 0.933 705 E CA 1.848 58.268 56.400 0.034 0.000 0.924 705 E CB -0.066 29.655 29.700 0.035 0.000 0.868 705 E HN 0.421 nan 8.360 nan 0.000 0.535 706 G N 0.328 109.145 108.800 0.029 0.000 2.730 706 G HA2 -0.024 3.937 3.960 0.001 0.000 0.644 706 G HA3 -0.024 3.937 3.960 0.001 0.000 0.644 706 G C -0.207 174.711 174.900 0.031 0.000 1.168 706 G CA 0.045 45.162 45.100 0.027 0.000 1.240 706 G HN 0.351 nan 8.290 nan 0.000 0.551 707 N N -0.759 117.961 118.700 0.034 0.000 2.678 707 N HA -0.062 4.679 4.740 0.001 0.000 0.392 707 N C 0.880 176.421 175.510 0.051 0.000 0.866 707 N CA 0.182 53.255 53.050 0.039 0.000 2.257 707 N CB -0.523 37.989 38.487 0.042 0.000 1.237 707 N HN 0.894 nan 8.380 nan 0.000 1.910 708 S N -1.417 114.326 115.700 0.071 0.000 2.026 708 S HA -0.055 4.416 4.470 0.001 0.000 0.121 708 S C 0.944 175.639 174.600 0.159 0.000 0.593 708 S CA 0.635 58.899 58.200 0.106 0.000 1.663 708 S CB -0.757 62.498 63.200 0.092 0.000 0.929 708 S HN 0.579 nan 8.310 nan 0.000 0.407 709 S N 2.342 118.113 115.700 0.118 0.000 2.362 709 S HA -0.111 4.360 4.470 0.001 0.000 0.221 709 S C 1.790 176.484 174.600 0.157 0.000 1.032 709 S CA 1.220 59.494 58.200 0.123 0.000 0.973 709 S CB -0.527 62.712 63.200 0.066 0.000 0.849 709 S HN 0.537 nan 8.310 nan 0.000 0.465 710 Q N 1.970 121.841 119.800 0.119 0.000 2.482 710 Q HA 0.151 4.492 4.340 0.001 0.000 0.209 710 Q C 1.030 177.108 176.000 0.130 0.000 0.961 710 Q CA 0.800 56.671 55.803 0.114 0.000 0.945 710 Q CB -1.376 27.407 28.738 0.075 0.000 1.012 710 Q HN 0.749 nan 8.270 nan 0.000 0.515 711 N N -0.510 118.279 118.700 0.148 0.000 2.135 711 N HA -0.066 4.675 4.740 0.001 0.000 0.186 711 N C 0.916 176.479 175.510 0.088 0.000 1.027 711 N CA 0.982 54.083 53.050 0.085 0.000 0.849 711 N CB -0.087 38.434 38.487 0.057 0.000 1.002 711 N HN 0.259 nan 8.380 nan 0.000 0.425 712 W N 1.812 123.174 121.300 0.103 0.000 2.436 712 W HA -0.007 4.654 4.660 0.002 0.000 0.284 712 W C 2.562 179.210 176.519 0.215 0.000 1.225 712 W CA 0.555 58.006 57.345 0.176 0.000 1.271 712 W CB -0.255 29.277 29.460 0.120 0.000 1.114 712 W HN 0.168 nan 8.180 nan 0.000 0.559 713 Q N 0.506 120.509 119.800 0.339 0.000 2.079 713 Q HA -0.236 4.105 4.340 0.001 0.000 0.200 713 Q C 2.313 178.464 176.000 0.253 0.000 0.974 713 Q CA 1.494 57.448 55.803 0.253 0.000 0.840 713 Q CB -0.095 28.737 28.738 0.156 0.000 0.898 713 Q HN 0.014 nan 8.270 nan 0.000 0.430 714 R N 0.097 120.712 120.500 0.191 0.000 2.082 714 R HA -0.187 4.154 4.340 0.001 0.000 0.234 714 R C 1.938 178.337 176.300 0.166 0.000 1.136 714 R CA 1.948 58.132 56.100 0.141 0.000 0.935 714 R CB -1.137 29.223 30.300 0.100 0.000 0.842 714 R HN 0.365 nan 8.270 nan 0.000 0.430 715 F N 0.205 120.146 119.950 -0.015 0.000 2.120 715 F HA -0.236 4.292 4.527 0.001 0.000 0.300 715 F C 1.978 177.793 175.800 0.025 0.000 1.095 715 F CA 1.730 59.681 58.000 -0.083 0.000 1.249 715 F CB -1.009 37.851 39.000 -0.233 0.000 0.995 715 F HN 0.208 nan 8.300 nan 0.000 0.480 716 Y N 1.148 121.454 120.300 0.010 0.000 2.097 716 Y HA -0.281 4.270 4.550 0.002 0.000 0.282 716 Y C 2.514 178.370 175.900 -0.074 0.000 1.152 716 Y CA 2.445 60.529 58.100 -0.026 0.000 1.136 716 Y CB -0.801 37.689 38.460 0.050 0.000 0.975 716 Y HN 0.239 nan 8.280 nan 0.000 0.498 717 Q N -0.158 119.628 119.800 -0.022 0.000 2.046 717 Q HA -0.163 4.177 4.340 0.001 0.000 0.200 717 Q C 2.369 178.289 176.000 -0.134 0.000 0.975 717 Q CA 1.919 57.658 55.803 -0.106 0.000 0.836 717 Q CB -0.272 28.483 28.738 0.028 0.000 0.896 717 Q HN 0.506 nan 8.270 nan 0.000 0.428 718 L N 0.514 121.678 121.223 -0.099 0.000 2.046 718 L HA -0.168 4.172 4.340 0.001 0.000 0.208 718 L C 2.691 179.425 176.870 -0.226 0.000 1.077 718 L CA 1.631 56.409 54.840 -0.103 0.000 0.747 718 L CB -0.991 41.041 42.059 -0.044 0.000 0.896 718 L HN 0.414 nan 8.230 nan 0.000 0.432 719 T N -3.166 111.135 114.554 -0.421 0.000 2.962 719 T HA -0.172 4.179 4.350 0.001 0.000 0.270 719 T C 1.803 176.373 174.700 -0.217 0.000 1.088 719 T CA 0.918 62.623 62.100 -0.658 0.000 1.127 719 T CB -0.088 68.082 68.868 -1.163 0.000 0.883 719 T HN 0.023 nan 8.240 nan 0.000 0.493 720 K N 0.842 121.150 120.400 -0.152 0.000 2.167 720 K HA 0.289 4.610 4.320 0.001 0.000 0.203 720 K C 2.057 178.641 176.600 -0.028 0.000 1.052 720 K CA 0.513 56.747 56.287 -0.088 0.000 0.956 720 K CB -0.664 31.619 32.500 -0.361 0.000 0.735 720 K HN 0.357 nan 8.250 nan 0.000 0.451 721 L N 0.312 121.506 121.223 -0.048 0.000 2.056 721 L HA -0.148 4.193 4.340 0.001 0.000 0.207 721 L C 1.870 178.749 176.870 0.016 0.000 1.078 721 L CA 1.256 56.105 54.840 0.015 0.000 0.749 721 L CB -0.196 41.881 42.059 0.030 0.000 0.901 721 L HN 0.234 nan 8.230 nan 0.000 0.433 722 L N -0.501 120.692 121.223 -0.049 0.000 2.042 722 L HA -0.278 4.062 4.340 0.001 0.000 0.210 722 L C 2.173 179.003 176.870 -0.066 0.000 1.076 722 L CA 1.452 56.236 54.840 -0.093 0.000 0.749 722 L CB -0.746 41.285 42.059 -0.047 0.000 0.893 722 L HN 0.272 nan 8.230 nan 0.000 0.432 723 D N -0.187 120.245 120.400 0.053 0.000 2.104 723 D HA -0.179 4.462 4.640 0.001 0.000 0.194 723 D C 2.404 178.746 176.300 0.069 0.000 0.994 723 D CA 1.757 55.809 54.000 0.087 0.000 0.830 723 D CB -0.175 40.728 40.800 0.172 0.000 0.959 723 D HN 0.316 nan 8.370 nan 0.000 0.452 724 S N -0.469 115.280 115.700 0.082 0.000 2.442 724 S HA -0.168 4.303 4.470 0.001 0.000 0.236 724 S C 1.883 176.541 174.600 0.096 0.000 1.007 724 S CA 0.649 58.913 58.200 0.108 0.000 0.965 724 S CB -0.256 63.058 63.200 0.189 0.000 0.773 724 S HN 0.038 nan 8.310 nan 0.000 0.504 725 M N 1.966 121.589 119.600 0.037 0.000 2.149 725 M HA -0.072 4.409 4.480 0.001 0.000 0.261 725 M C 1.759 178.054 176.300 -0.009 0.000 1.064 725 M CA 1.674 56.973 55.300 -0.001 0.000 1.102 725 M CB -0.960 31.562 32.600 -0.130 0.000 1.369 725 M HN 0.526 nan 8.290 nan 0.000 0.408 726 H N -1.347 117.735 119.070 0.019 0.000 2.352 726 H HA -0.203 4.354 4.556 0.001 0.000 0.299 726 H C 2.069 177.380 175.328 -0.029 0.000 1.097 726 H CA 1.763 57.815 56.048 0.006 0.000 1.311 726 H CB -0.040 29.736 29.762 0.023 0.000 1.377 726 H HN 0.574 nan 8.280 nan 0.000 0.504 727 E N 0.750 121.006 120.200 0.095 0.000 2.072 727 E HA -0.160 4.191 4.350 0.001 0.000 0.191 727 E C 2.400 178.938 176.600 -0.105 0.000 0.985 727 E CA 1.202 57.593 56.400 -0.016 0.000 0.801 727 E CB -0.024 29.654 29.700 -0.036 0.000 0.750 727 E HN 0.344 nan 8.360 nan 0.000 0.452 728 V N -0.050 119.816 119.914 -0.080 0.000 2.407 728 V HA -0.173 3.947 4.120 0.001 0.000 0.248 728 V C 2.130 178.134 176.094 -0.150 0.000 1.055 728 V CA 1.805 64.037 62.300 -0.113 0.000 1.049 728 V CB -0.164 31.696 31.823 0.061 0.000 0.662 728 V HN 0.225 nan 8.190 nan 0.000 0.455 729 V N 0.582 120.432 119.914 -0.106 0.000 2.358 729 V HA -0.245 3.876 4.120 0.001 0.000 0.246 729 V C 2.686 178.638 176.094 -0.236 0.000 1.047 729 V CA 2.502 64.702 62.300 -0.166 0.000 1.035 729 V CB -0.737 31.021 31.823 -0.107 0.000 0.658 729 V HN 0.766 nan 8.190 nan 0.000 0.452 730 E N 0.328 120.420 120.200 -0.179 0.000 2.058 730 E HA -0.272 4.079 4.350 0.001 0.000 0.194 730 E C 2.057 178.511 176.600 -0.243 0.000 0.997 730 E CA 1.669 57.951 56.400 -0.196 0.000 0.801 730 E CB -0.101 29.534 29.700 -0.108 0.000 0.746 730 E HN 0.611 nan 8.360 nan 0.000 0.450 731 N N 0.416 118.943 118.700 -0.289 0.000 2.188 731 N HA -0.128 4.612 4.740 0.001 0.000 0.184 731 N C 2.076 177.451 175.510 -0.226 0.000 1.018 731 N CA 0.821 53.670 53.050 -0.335 0.000 0.858 731 N CB -0.174 37.838 38.487 -0.792 0.000 0.989 731 N HN 0.264 nan 8.380 nan 0.000 0.426 732 L N 0.710 121.786 121.223 -0.245 0.000 2.093 732 L HA -0.057 4.284 4.340 0.001 0.000 0.208 732 L C 2.323 179.054 176.870 -0.233 0.000 1.085 732 L CA 0.641 55.377 54.840 -0.174 0.000 0.755 732 L CB -0.400 41.542 42.059 -0.194 0.000 0.904 732 L HN 0.100 nan 8.230 nan 0.000 0.435 733 L N -0.364 120.606 121.223 -0.421 0.000 2.005 733 L HA -0.211 4.130 4.340 0.001 0.000 0.207 733 L C 2.442 178.832 176.870 -0.800 0.000 1.072 733 L CA 1.072 55.433 54.840 -0.800 0.000 0.744 733 L CB -0.662 40.805 42.059 -0.987 0.000 0.895 733 L HN 0.330 nan 8.230 nan 0.000 0.433 734 N N -0.360 118.095 118.700 -0.409 0.000 2.037 734 N HA -0.279 4.462 4.740 0.001 0.000 0.196 734 N C 1.754 177.232 175.510 -0.054 0.000 1.034 734 N CA 1.675 54.627 53.050 -0.162 0.000 0.861 734 N CB -0.660 37.783 38.487 -0.073 0.000 1.039 734 N HN 0.253 nan 8.380 nan 0.000 0.427 735 Y N 0.850 121.092 120.300 -0.096 0.000 2.181 735 Y HA -0.225 4.325 4.550 0.001 0.000 0.288 735 Y C 2.821 178.770 175.900 0.082 0.000 1.146 735 Y CA 1.131 59.239 58.100 0.012 0.000 1.164 735 Y CB -0.767 37.701 38.460 0.014 0.000 0.982 735 Y HN 0.201 nan 8.280 nan 0.000 0.515 736 C N -0.310 119.114 119.300 0.206 0.000 2.413 736 C HA -0.222 4.238 4.460 0.001 0.000 0.276 736 C C 2.679 177.891 174.990 0.370 0.000 1.236 736 C CA 1.166 60.360 59.018 0.294 0.000 1.735 736 C CB -1.785 26.034 27.740 0.132 0.000 2.031 736 C HN 0.518 nan 8.230 nan 0.000 0.474 737 F N 0.943 120.984 119.950 0.151 0.000 2.186 737 F HA -0.036 4.492 4.527 0.001 0.000 0.299 737 F C 2.550 178.443 175.800 0.154 0.000 1.090 737 F CA 1.492 59.561 58.000 0.115 0.000 1.307 737 F CB -1.610 37.420 39.000 0.052 0.000 1.019 737 F HN 0.407 nan 8.300 nan 0.000 0.489 738 Q N 0.214 120.186 119.800 0.286 0.000 1.975 738 Q HA -0.228 4.113 4.340 0.001 0.000 0.205 738 Q C 2.352 178.463 176.000 0.186 0.000 0.990 738 Q CA 3.033 58.925 55.803 0.148 0.000 0.845 738 Q CB -0.312 28.410 28.738 -0.026 0.000 0.913 738 Q HN 0.496 nan 8.270 nan 0.000 0.420 739 T N -1.591 113.124 114.554 0.268 0.000 2.881 739 T HA -0.168 4.183 4.350 0.001 0.000 0.270 739 T C 1.509 176.458 174.700 0.415 0.000 1.068 739 T CA 1.109 63.421 62.100 0.353 0.000 1.131 739 T CB -0.444 68.719 68.868 0.492 0.000 0.871 739 T HN 0.352 nan 8.240 nan 0.000 0.479 740 F N 1.660 121.727 119.950 0.195 0.000 2.259 740 F HA 0.370 4.898 4.527 0.001 0.000 0.298 740 F C 1.395 177.189 175.800 -0.011 0.000 1.088 740 F CA 0.547 58.490 58.000 -0.094 0.000 1.358 740 F CB -0.046 38.721 39.000 -0.389 0.000 1.040 740 F HN 0.113 nan 8.300 nan 0.000 0.505 741 L N 0.181 121.425 121.223 0.034 0.000 2.848 741 L HA 0.233 4.574 4.340 0.001 0.000 0.240 741 L C -0.924 175.926 176.870 -0.032 0.000 1.232 741 L CA 0.013 54.820 54.840 -0.054 0.000 1.031 741 L CB -0.296 41.797 42.059 0.058 0.000 1.338 741 L HN -0.040 nan 8.230 nan 0.000 0.509 742 D N 0.297 120.688 120.400 -0.015 0.000 2.328 742 D HA 0.085 4.726 4.640 0.001 0.000 0.243 742 D C 0.463 176.772 176.300 0.014 0.000 1.324 742 D CA -0.208 53.795 54.000 0.006 0.000 0.966 742 D CB 1.056 41.878 40.800 0.037 0.000 1.324 742 D HN -0.150 nan 8.370 nan 0.000 0.549 743 K N 0.751 121.138 120.400 -0.021 0.000 2.525 743 K HA 0.010 4.331 4.320 0.001 0.000 0.192 743 K C 1.046 177.633 176.600 -0.023 0.000 1.029 743 K CA 0.588 56.866 56.287 -0.015 0.000 1.029 743 K CB 0.347 32.823 32.500 -0.040 0.000 0.814 743 K HN 0.415 nan 8.250 nan 0.000 0.503 744 T N 0.082 114.626 114.554 -0.017 0.000 2.915 744 T HA -0.128 4.223 4.350 0.001 0.000 0.269 744 T C 1.663 176.348 174.700 -0.026 0.000 1.071 744 T CA 0.729 62.813 62.100 -0.027 0.000 1.132 744 T CB -0.002 68.857 68.868 -0.016 0.000 0.878 744 T HN 0.183 nan 8.240 nan 0.000 0.479 745 M N 0.793 120.401 119.600 0.013 0.000 2.349 745 M HA 0.060 4.541 4.480 0.001 0.000 0.266 745 M C 0.766 177.082 176.300 0.027 0.000 1.076 745 M CA 0.508 55.839 55.300 0.050 0.000 1.126 745 M CB -0.108 32.562 32.600 0.117 0.000 1.392 745 M HN 0.196 nan 8.290 nan 0.000 0.440 746 S N 0.129 115.832 115.700 0.006 0.000 3.261 746 S HA -0.139 4.331 4.470 0.001 0.000 0.287 746 S C 0.182 174.891 174.600 0.181 0.000 1.281 746 S CA 0.393 58.559 58.200 -0.057 0.000 1.053 746 S CB -1.916 61.058 63.200 -0.377 0.000 1.251 746 S HN 0.565 nan 8.310 nan 0.000 0.659 747 I N 1.668 122.453 120.570 0.358 0.000 2.471 747 I HA 0.202 4.373 4.170 0.001 0.000 0.286 747 I C 0.676 177.029 176.117 0.395 0.000 1.079 747 I CA 0.091 61.680 61.300 0.482 0.000 1.398 747 I CB 0.599 38.785 38.000 0.310 0.000 1.403 747 I HN 0.071 nan 8.210 nan 0.000 0.530 748 E N 5.131 125.522 120.200 0.319 0.000 2.248 748 E HA 0.594 4.945 4.350 0.001 0.000 0.272 748 E C -1.302 175.354 176.600 0.093 0.000 1.008 748 E CA -0.228 56.343 56.400 0.285 0.000 0.856 748 E CB 1.238 31.090 29.700 0.255 0.000 1.120 748 E HN 0.198 nan 8.360 nan 0.000 0.397 749 F N 2.366 122.436 119.950 0.199 0.000 2.551 749 F HA 0.451 4.979 4.527 0.002 0.000 0.316 749 F C -1.784 174.101 175.800 0.141 0.000 1.089 749 F CA -1.976 56.139 58.000 0.192 0.000 0.915 749 F CB 1.350 40.528 39.000 0.295 0.000 1.186 749 F HN 0.346 nan 8.300 nan 0.000 0.456 750 P HA 0.148 nan 4.420 nan 0.000 0.293 750 P C 0.241 177.628 177.300 0.144 0.000 1.298 750 P CA -0.136 63.059 63.100 0.158 0.000 0.757 750 P CB 1.113 32.875 31.700 0.104 0.000 1.262 751 E N -0.519 119.736 120.200 0.092 0.000 2.012 751 E HA -0.136 4.214 4.350 0.001 0.000 0.197 751 E C 1.969 178.583 176.600 0.023 0.000 1.007 751 E CA 1.402 57.840 56.400 0.064 0.000 0.816 751 E CB -0.747 28.982 29.700 0.049 0.000 0.762 751 E HN 0.299 nan 8.360 nan 0.000 0.451 752 M N 0.230 119.833 119.600 0.004 0.000 2.088 752 M HA -0.189 4.292 4.480 0.001 0.000 0.256 752 M C 2.435 178.642 176.300 -0.155 0.000 1.071 752 M CA 1.264 56.532 55.300 -0.053 0.000 1.097 752 M CB -1.008 31.572 32.600 -0.034 0.000 1.315 752 M HN 0.075 nan 8.290 nan 0.000 0.406 753 L N -0.320 120.817 121.223 -0.144 0.000 2.056 753 L HA -0.067 4.273 4.340 0.001 0.000 0.207 753 L C 2.647 179.360 176.870 -0.260 0.000 1.078 753 L CA 1.915 56.582 54.840 -0.289 0.000 0.749 753 L CB -1.360 40.678 42.059 -0.033 0.000 0.901 753 L HN 0.295 nan 8.230 nan 0.000 0.433 754 A N -0.771 122.013 122.820 -0.061 0.000 1.883 754 A HA -0.279 4.042 4.320 0.001 0.000 0.217 754 A C 2.306 179.794 177.584 -0.161 0.000 1.186 754 A CA 1.940 53.944 52.037 -0.054 0.000 0.624 754 A CB -0.634 18.493 19.000 0.212 0.000 0.822 754 A HN 0.405 nan 8.150 nan 0.000 0.444 755 E N 0.094 120.237 120.200 -0.096 0.000 2.038 755 E HA -0.167 4.184 4.350 0.001 0.000 0.195 755 E C 1.776 178.286 176.600 -0.150 0.000 1.000 755 E CA 1.717 58.064 56.400 -0.087 0.000 0.803 755 E CB -0.337 29.332 29.700 -0.052 0.000 0.750 755 E HN 0.656 nan 8.360 nan 0.000 0.448 756 I N 0.116 120.550 120.570 -0.226 0.000 2.142 756 I HA -0.255 3.916 4.170 0.001 0.000 0.240 756 I C 2.333 178.311 176.117 -0.232 0.000 1.078 756 I CA 0.996 62.151 61.300 -0.242 0.000 1.343 756 I CB -0.360 37.370 38.000 -0.449 0.000 1.046 756 I HN 0.158 nan 8.210 nan 0.000 0.405 757 I N 0.958 121.305 120.570 -0.372 0.000 2.118 757 I HA -0.346 3.824 4.170 0.001 0.000 0.241 757 I C 2.734 178.571 176.117 -0.468 0.000 1.070 757 I CA 2.271 63.333 61.300 -0.397 0.000 1.327 757 I CB -0.893 36.589 38.000 -0.863 0.000 1.034 757 I HN 0.387 nan 8.210 nan 0.000 0.405 758 T N -0.554 113.723 114.554 -0.462 0.000 2.737 758 T HA -0.247 4.104 4.350 0.001 0.000 0.269 758 T C 1.763 176.370 174.700 -0.156 0.000 1.040 758 T CA 1.720 63.688 62.100 -0.221 0.000 1.142 758 T CB -0.629 68.208 68.868 -0.051 0.000 0.861 758 T HN 0.353 nan 8.240 nan 0.000 0.456 759 N N 1.028 119.653 118.700 -0.125 0.000 2.062 759 N HA -0.139 4.602 4.740 0.001 0.000 0.191 759 N C 2.062 177.534 175.510 -0.063 0.000 1.042 759 N CA 1.395 54.408 53.050 -0.063 0.000 0.845 759 N CB -0.194 38.281 38.487 -0.020 0.000 1.024 759 N HN 0.361 nan 8.380 nan 0.000 0.424 760 Q N 0.921 120.701 119.800 -0.034 0.000 2.050 760 Q HA -0.078 4.263 4.340 0.001 0.000 0.202 760 Q C 2.246 178.175 176.000 -0.117 0.000 0.980 760 Q CA 0.403 56.242 55.803 0.059 0.000 0.840 760 Q CB -0.523 28.459 28.738 0.408 0.000 0.898 760 Q HN 0.435 nan 8.270 nan 0.000 0.424 761 I N 1.428 121.685 120.570 -0.521 0.000 2.661 761 I HA -0.355 3.816 4.170 0.001 0.000 0.221 761 I C -0.324 175.598 176.117 -0.325 0.000 0.909 761 I CA 2.497 63.315 61.300 -0.804 0.000 1.212 761 I CB -2.708 34.956 38.000 -0.561 0.000 0.929 761 I HN 0.215 nan 8.210 nan 0.000 0.375 762 P HA -0.188 nan 4.420 nan 0.000 0.208 762 P C 1.523 178.798 177.300 -0.042 0.000 1.203 762 P CA 1.933 64.984 63.100 -0.082 0.000 0.920 762 P CB -0.364 31.295 31.700 -0.067 0.000 0.769 763 K N -1.069 119.294 120.400 -0.062 0.000 2.242 763 K HA -0.227 4.094 4.320 0.001 0.000 0.206 763 K C 2.155 178.688 176.600 -0.111 0.000 1.045 763 K CA 1.406 57.636 56.287 -0.095 0.000 0.930 763 K CB -1.079 31.336 32.500 -0.141 0.000 0.726 763 K HN 0.161 nan 8.250 nan 0.000 0.462 764 Y N 2.328 122.583 120.300 -0.075 0.000 2.144 764 Y HA -0.285 4.266 4.550 0.002 0.000 0.272 764 Y C 3.126 179.045 175.900 0.031 0.000 1.092 764 Y CA 1.914 60.006 58.100 -0.013 0.000 1.080 764 Y CB -0.282 38.264 38.460 0.143 0.000 1.003 764 Y HN 0.359 nan 8.280 nan 0.000 0.477 765 S N 0.892 116.790 115.700 0.330 0.000 2.406 765 S HA -0.377 4.094 4.470 0.001 0.000 0.242 765 S C 1.512 176.180 174.600 0.113 0.000 1.079 765 S CA 2.050 60.374 58.200 0.207 0.000 1.133 765 S CB -1.506 61.792 63.200 0.164 0.000 1.005 765 S HN 0.589 nan 8.310 nan 0.000 0.443 766 N N 2.571 121.312 118.700 0.068 0.000 2.002 766 N HA 0.172 4.913 4.740 0.001 0.000 0.199 766 N C 1.400 176.924 175.510 0.023 0.000 1.060 766 N CA 1.709 54.778 53.050 0.030 0.000 0.867 766 N CB -1.011 37.478 38.487 0.004 0.000 1.069 766 N HN 0.957 nan 8.380 nan 0.000 0.430 767 G N -1.321 107.483 108.800 0.005 0.000 2.321 767 G HA2 -0.131 3.830 3.960 0.001 0.000 0.177 767 G HA3 -0.131 3.830 3.960 0.001 0.000 0.177 767 G C -0.598 174.278 174.900 -0.041 0.000 1.072 767 G CA -0.314 44.779 45.100 -0.012 0.000 0.768 767 G HN 0.388 nan 8.290 nan 0.000 0.481 768 N N -0.171 118.489 118.700 -0.065 0.000 2.251 768 N HA 0.372 5.113 4.740 0.001 0.000 0.217 768 N C 0.263 175.721 175.510 -0.087 0.000 1.124 768 N CA -0.048 52.962 53.050 -0.066 0.000 0.843 768 N CB 0.869 39.319 38.487 -0.061 0.000 1.024 768 N HN 0.430 nan 8.380 nan 0.000 0.501 769 I N 0.616 121.115 120.570 -0.119 0.000 2.603 769 I HA 0.187 4.358 4.170 0.001 0.000 0.300 769 I C -0.234 175.834 176.117 -0.082 0.000 1.017 769 I CA -0.914 60.312 61.300 -0.122 0.000 1.098 769 I CB 2.273 40.083 38.000 -0.316 0.000 1.279 769 I HN -0.111 nan 8.210 nan 0.000 0.437 770 K N 6.397 126.772 120.400 -0.041 0.000 2.264 770 K HA 0.335 4.656 4.320 0.001 0.000 0.277 770 K C -0.884 175.674 176.600 -0.071 0.000 1.067 770 K CA -0.557 55.698 56.287 -0.052 0.000 0.900 770 K CB 0.640 33.120 32.500 -0.034 0.000 1.124 770 K HN 0.443 nan 8.250 nan 0.000 0.469 771 K N 5.610 125.913 120.400 -0.162 0.000 2.267 771 K HA 0.233 4.554 4.320 0.001 0.000 0.282 771 K C -0.222 176.299 176.600 -0.131 0.000 1.078 771 K CA -0.445 55.637 56.287 -0.343 0.000 0.903 771 K CB 0.876 32.881 32.500 -0.824 0.000 1.111 771 K HN 0.457 nan 8.250 nan 0.000 0.475 772 L N 4.724 125.972 121.223 0.041 0.000 2.416 772 L HA 0.265 4.606 4.340 0.001 0.000 0.272 772 L C -0.053 176.830 176.870 0.022 0.000 1.161 772 L CA -0.152 54.696 54.840 0.014 0.000 0.845 772 L CB -0.040 42.021 42.059 0.003 0.000 1.119 772 L HN 0.416 nan 8.230 nan 0.000 0.464 773 L N 1.570 122.717 121.223 -0.127 0.000 2.393 773 L HA 0.372 4.713 4.340 0.001 0.000 0.260 773 L C -0.134 176.529 176.870 -0.344 0.000 1.002 773 L CA -0.451 54.306 54.840 -0.138 0.000 0.818 773 L CB 2.103 44.173 42.059 0.018 0.000 1.369 773 L HN 0.365 nan 8.230 nan 0.000 0.412 774 F N -1.133 118.710 119.950 -0.178 0.000 2.582 774 F HA 0.161 4.689 4.527 0.001 0.000 0.290 774 F C 0.733 176.180 175.800 -0.589 0.000 1.115 774 F CA 0.178 57.923 58.000 -0.425 0.000 1.445 774 F CB 0.361 38.965 39.000 -0.660 0.000 1.126 774 F HN 0.290 nan 8.300 nan 0.000 0.574 775 H N 0.551 119.708 119.070 0.144 0.000 2.658 775 H HA 0.329 4.886 4.556 0.001 0.000 0.337 775 H C -0.649 174.723 175.328 0.074 0.000 1.009 775 H CA -0.883 55.224 56.048 0.098 0.000 1.231 775 H CB 1.335 31.126 29.762 0.048 0.000 1.508 775 H HN 0.070 nan 8.280 nan 0.000 0.517 776 Q N 1.813 121.711 119.800 0.163 0.000 2.293 776 Q HA 0.280 4.621 4.340 0.001 0.000 0.251 776 Q C 0.103 176.168 176.000 0.108 0.000 0.930 776 Q CA -0.610 55.257 55.803 0.106 0.000 0.893 776 Q CB 1.419 30.202 28.738 0.076 0.000 1.215 776 Q HN 0.373 nan 8.270 nan 0.000 0.425 777 K N 0.000 120.449 120.400 0.081 0.000 2.780 777 K HA 0.000 4.321 4.320 0.001 0.000 0.191 777 K CA 0.000 56.329 56.287 0.069 0.000 0.838 777 K CB 0.000 32.533 32.500 0.055 0.000 1.064 777 K HN 0.000 nan 8.250 nan 0.000 0.543