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 3cld_1_B DATA FIRST_RESID 528 DATA SEQUENCE LTPTLVSLLE VIEPEVLYAG YDSSVPDSTW RIMTTLNMLG GRQVIAAVKW DATA SEQUENCE AKAIPGFRNL HLDDQMTLLQ YSWMYLMAFA LGWRSYRQXX XNLLCFAPDL DATA SEQUENCE IINEQRMTLP GMYDQCKHML YVSSELHRLQ VSYEEYLCMK TLLLLSSVPK DATA SEQUENCE DGLKSQELFD EIRMTYIKEL GKAIVKRXXX XXQNWQRFYQ LTKLLDSMHE DATA SEQUENCE VVENLLNYCF QTFLDKTMSI EFPEMLAEII TNQIPKYSNG NIKKLLFHQ 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 528 L HA 0.000 nan 4.340 nan 0.000 0.249 528 L C 0.000 176.875 176.870 0.009 0.000 1.165 528 L CA 0.000 54.846 54.840 0.010 0.000 0.813 528 L CB 0.000 42.064 42.059 0.008 0.000 0.961 529 T N 1.069 115.626 114.554 0.006 0.000 2.834 529 T HA 0.423 4.773 4.350 -0.000 0.000 0.298 529 T C -2.002 172.702 174.700 0.006 0.000 0.966 529 T CA -0.980 61.123 62.100 0.004 0.000 1.141 529 T CB 0.579 69.447 68.868 -0.000 0.000 0.905 529 T HN -0.018 nan 8.240 nan 0.000 0.535 530 P HA 0.257 nan 4.420 nan 0.000 0.281 530 P C 0.104 177.407 177.300 0.006 0.000 1.252 530 P CA -0.414 62.693 63.100 0.011 0.000 0.778 530 P CB 0.740 32.448 31.700 0.014 0.000 0.895 531 T N 0.060 114.619 114.554 0.008 0.000 2.899 531 T HA 0.139 4.489 4.350 -0.000 0.000 0.284 531 T C 1.238 175.942 174.700 0.008 0.000 1.004 531 T CA -0.817 61.284 62.100 0.002 0.000 1.043 531 T CB 0.784 69.654 68.868 0.003 0.000 1.013 531 T HN 0.081 nan 8.240 nan 0.000 0.518 532 L N 2.321 123.543 121.223 -0.002 0.000 2.189 532 L HA -0.036 4.304 4.340 -0.000 0.000 0.214 532 L C 2.535 179.438 176.870 0.055 0.000 1.097 532 L CA 1.347 56.198 54.840 0.019 0.000 0.764 532 L CB -0.817 41.223 42.059 -0.031 0.000 0.900 532 L HN 0.761 nan 8.230 nan 0.000 0.436 533 V N -1.259 118.676 119.914 0.035 0.000 2.488 533 V HA -0.177 3.943 4.120 -0.000 0.000 0.246 533 V C 2.547 178.654 176.094 0.021 0.000 1.046 533 V CA 1.540 63.856 62.300 0.026 0.000 1.053 533 V CB -0.051 31.779 31.823 0.011 0.000 0.679 533 V HN 0.768 nan 8.190 nan 0.000 0.458 534 S N -0.305 115.413 115.700 0.030 0.000 2.423 534 S HA -0.169 4.301 4.470 -0.000 0.000 0.231 534 S C 1.988 176.617 174.600 0.048 0.000 1.014 534 S CA 1.839 60.065 58.200 0.043 0.000 0.965 534 S CB -0.536 62.689 63.200 0.041 0.000 0.785 534 S HN 0.636 nan 8.310 nan 0.000 0.495 535 L N 0.404 121.651 121.223 0.041 0.000 2.131 535 L HA 0.217 4.557 4.340 -0.000 0.000 0.206 535 L C 2.262 179.159 176.870 0.045 0.000 1.087 535 L CA 0.874 55.739 54.840 0.041 0.000 0.767 535 L CB -0.257 41.822 42.059 0.033 0.000 0.917 535 L HN 0.297 nan 8.230 nan 0.000 0.441 536 L N -0.117 121.130 121.223 0.039 0.000 2.131 536 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 536 L C 2.538 179.447 176.870 0.065 0.000 1.092 536 L CA 1.291 56.157 54.840 0.042 0.000 0.759 536 L CB -0.612 41.449 42.059 0.004 0.000 0.903 536 L HN 0.347 nan 8.230 nan 0.000 0.435 537 E N -0.202 120.025 120.200 0.046 0.000 2.051 537 E HA -0.198 4.152 4.350 -0.000 0.000 0.192 537 E C 2.311 179.006 176.600 0.158 0.000 0.991 537 E CA 1.417 57.882 56.400 0.108 0.000 0.799 537 E CB -0.184 29.606 29.700 0.150 0.000 0.748 537 E HN 0.282 nan 8.360 nan 0.000 0.449 538 V N 2.322 122.309 119.914 0.121 0.000 2.343 538 V HA -0.232 3.888 4.120 -0.000 0.000 0.247 538 V C 2.434 178.606 176.094 0.130 0.000 1.051 538 V CA 1.901 64.269 62.300 0.114 0.000 1.036 538 V CB -0.591 31.281 31.823 0.082 0.000 0.654 538 V HN 0.372 nan 8.190 nan 0.000 0.451 539 I N -1.159 119.496 120.570 0.142 0.000 3.428 539 I HA 0.131 4.301 4.170 -0.000 0.000 0.286 539 I C 0.996 177.304 176.117 0.318 0.000 1.287 539 I CA 0.222 61.634 61.300 0.186 0.000 1.396 539 I CB -0.262 37.803 38.000 0.110 0.000 1.062 539 I HN 0.145 nan 8.210 nan 0.000 0.471 540 E N 4.045 124.406 120.200 0.268 0.000 2.415 540 E HA 0.180 4.530 4.350 -0.000 0.000 0.260 540 E C -2.106 174.586 176.600 0.153 0.000 1.016 540 E CA -1.699 54.822 56.400 0.201 0.000 0.924 540 E CB 0.228 30.047 29.700 0.198 0.000 0.961 540 E HN 0.294 nan 8.360 nan 0.000 0.459 541 P HA 0.193 nan 4.420 nan 0.000 0.274 541 P C -0.743 176.614 177.300 0.094 0.000 1.246 541 P CA -0.137 63.022 63.100 0.098 0.000 0.795 541 P CB 0.338 32.079 31.700 0.069 0.000 1.006 542 E N 0.672 120.932 120.200 0.100 0.000 2.415 542 E HA 0.180 4.530 4.350 -0.000 0.000 0.262 542 E C -0.114 176.548 176.600 0.103 0.000 1.038 542 E CA -0.525 55.937 56.400 0.104 0.000 0.921 542 E CB 0.077 29.843 29.700 0.111 0.000 0.950 542 E HN 0.423 nan 8.360 nan 0.000 0.438 543 V N 3.676 123.648 119.914 0.097 0.000 2.508 543 V HA 0.410 4.530 4.120 -0.000 0.000 0.281 543 V C -0.017 176.146 176.094 0.116 0.000 1.041 543 V CA -0.118 62.224 62.300 0.070 0.000 1.016 543 V CB 0.053 31.881 31.823 0.010 0.000 0.984 543 V HN 0.648 nan 8.190 nan 0.000 0.478 544 L N 7.574 128.868 121.223 0.118 0.000 2.325 544 L HA 0.479 4.819 4.340 -0.000 0.000 0.279 544 L C -0.729 176.257 176.870 0.193 0.000 1.054 544 L CA -0.630 54.335 54.840 0.209 0.000 0.804 544 L CB 0.951 43.107 42.059 0.161 0.000 1.200 544 L HN 0.529 nan 8.230 nan 0.000 0.436 545 Y N 0.606 120.940 120.300 0.057 0.000 2.301 545 Y HA 0.238 4.788 4.550 0.001 0.000 0.328 545 Y C 0.994 176.935 175.900 0.070 0.000 1.242 545 Y CA -0.259 57.877 58.100 0.060 0.000 1.323 545 Y CB 1.135 39.626 38.460 0.051 0.000 1.266 545 Y HN 0.651 nan 8.280 nan 0.000 0.527 546 A N 1.525 124.466 122.820 0.203 0.000 2.081 546 A HA 0.310 4.630 4.320 -0.000 0.000 0.214 546 A C 1.758 179.446 177.584 0.173 0.000 1.158 546 A CA 0.617 52.749 52.037 0.158 0.000 0.724 546 A CB -1.007 18.062 19.000 0.115 0.000 0.826 546 A HN 1.411 nan 8.150 nan 0.000 0.463 547 G N -1.726 107.190 108.800 0.194 0.000 2.221 547 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.265 547 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.265 547 G C -0.064 174.922 174.900 0.144 0.000 1.041 547 G CA 0.407 45.594 45.100 0.145 0.000 0.807 547 G HN 0.720 nan 8.290 nan 0.000 0.502 548 Y N 1.272 121.599 120.300 0.045 0.000 2.359 548 Y HA 0.433 4.983 4.550 0.000 0.000 0.334 548 Y C 0.596 176.510 175.900 0.023 0.000 1.058 548 Y CA -0.807 57.306 58.100 0.022 0.000 1.244 548 Y CB 0.917 39.385 38.460 0.013 0.000 1.187 548 Y HN 0.215 nan 8.280 nan 0.000 0.510 549 D N 3.576 123.757 120.400 -0.365 0.000 2.358 549 D HA -0.050 4.590 4.640 -0.000 0.000 0.258 549 D C 0.445 176.598 176.300 -0.246 0.000 1.223 549 D CA 0.471 54.322 54.000 -0.249 0.000 0.886 549 D CB 1.311 41.966 40.800 -0.242 0.000 1.120 549 D HN 0.610 nan 8.370 nan 0.000 0.482 550 S N 2.051 117.733 115.700 -0.030 0.000 2.671 550 S HA -0.025 4.445 4.470 -0.000 0.000 0.220 550 S C 1.177 175.787 174.600 0.016 0.000 0.951 550 S CA 0.328 58.562 58.200 0.057 0.000 0.932 550 S CB -0.113 63.147 63.200 0.099 0.000 0.777 550 S HN 0.461 nan 8.310 nan 0.000 0.508 551 S N -0.187 115.495 115.700 -0.031 0.000 2.650 551 S HA 0.410 4.880 4.470 -0.000 0.000 0.240 551 S C -0.112 174.465 174.600 -0.039 0.000 1.007 551 S CA -0.428 57.758 58.200 -0.023 0.000 0.984 551 S CB 0.488 63.675 63.200 -0.021 0.000 0.910 551 S HN 0.121 nan 8.310 nan 0.000 0.509 552 V N 2.681 122.555 119.914 -0.067 0.000 2.604 552 V HA 0.526 4.646 4.120 -0.000 0.000 0.305 552 V C -2.578 173.492 176.094 -0.040 0.000 1.043 552 V CA -2.111 60.148 62.300 -0.068 0.000 0.888 552 V CB 1.480 33.234 31.823 -0.114 0.000 0.995 552 V HN 0.159 nan 8.190 nan 0.000 0.429 553 P HA 0.051 nan 4.420 nan 0.000 0.263 553 P C -0.656 176.669 177.300 0.042 0.000 1.175 553 P CA 0.141 63.252 63.100 0.018 0.000 0.761 553 P CB 0.295 32.001 31.700 0.011 0.000 0.794 554 D N 0.692 121.145 120.400 0.088 0.000 2.362 554 D HA 0.329 4.969 4.640 -0.000 0.000 0.242 554 D C 0.382 176.733 176.300 0.084 0.000 1.132 554 D CA 0.311 54.396 54.000 0.142 0.000 0.907 554 D CB 0.529 41.416 40.800 0.145 0.000 1.195 554 D HN 0.391 nan 8.370 nan 0.000 0.429 555 S N -1.316 114.439 115.700 0.091 0.000 2.596 555 S HA 0.344 4.814 4.470 -0.000 0.000 0.270 555 S C 0.568 175.198 174.600 0.051 0.000 1.155 555 S CA -0.734 57.499 58.200 0.055 0.000 0.827 555 S CB 1.457 64.681 63.200 0.041 0.000 1.130 555 S HN 0.242 nan 8.310 nan 0.000 0.467 556 T N 0.056 114.632 114.554 0.036 0.000 2.904 556 T HA 0.017 4.367 4.350 -0.000 0.000 0.267 556 T C 2.077 176.794 174.700 0.029 0.000 1.059 556 T CA 1.932 64.049 62.100 0.028 0.000 1.137 556 T CB -0.878 68.010 68.868 0.034 0.000 0.879 556 T HN 0.880 nan 8.240 nan 0.000 0.467 557 W N 2.315 123.634 121.300 0.033 0.000 2.354 557 W HA -0.047 4.613 4.660 -0.000 0.000 0.315 557 W C 2.710 179.239 176.519 0.017 0.000 1.206 557 W CA 1.329 58.687 57.345 0.022 0.000 1.290 557 W CB -0.950 28.522 29.460 0.021 0.000 1.152 557 W HN 0.238 nan 8.180 nan 0.000 0.489 558 R N -0.126 120.398 120.500 0.040 0.000 2.081 558 R HA -0.091 4.249 4.340 -0.000 0.000 0.235 558 R C 2.235 178.609 176.300 0.123 0.000 1.131 558 R CA 2.235 58.376 56.100 0.070 0.000 0.960 558 R CB -0.623 29.726 30.300 0.082 0.000 0.856 558 R HN 0.570 nan 8.270 nan 0.000 0.436 559 I N 0.023 120.650 120.570 0.094 0.000 2.163 559 I HA -0.307 3.863 4.170 -0.000 0.000 0.240 559 I C 2.434 178.493 176.117 -0.097 0.000 1.081 559 I CA 1.381 62.674 61.300 -0.012 0.000 1.353 559 I CB -0.206 37.723 38.000 -0.118 0.000 1.054 559 I HN 0.237 nan 8.210 nan 0.000 0.407 560 M N -0.011 119.539 119.600 -0.083 0.000 2.073 560 M HA -0.237 4.243 4.480 -0.000 0.000 0.258 560 M C 2.416 178.635 176.300 -0.136 0.000 1.070 560 M CA 2.247 57.484 55.300 -0.105 0.000 1.103 560 M CB -0.700 31.873 32.600 -0.044 0.000 1.321 560 M HN 0.244 nan 8.290 nan 0.000 0.405 561 T N -0.070 114.420 114.554 -0.108 0.000 2.684 561 T HA -0.154 4.196 4.350 -0.000 0.000 0.267 561 T C 1.722 176.376 174.700 -0.077 0.000 1.036 561 T CA 2.008 64.034 62.100 -0.124 0.000 1.148 561 T CB -0.470 68.355 68.868 -0.071 0.000 0.863 561 T HN 0.449 nan 8.240 nan 0.000 0.436 562 T N 2.266 116.809 114.554 -0.018 0.000 2.746 562 T HA 0.048 4.398 4.350 -0.000 0.000 0.267 562 T C 1.973 176.662 174.700 -0.018 0.000 1.039 562 T CA 0.842 62.958 62.100 0.028 0.000 1.142 562 T CB -0.392 68.567 68.868 0.152 0.000 0.866 562 T HN 0.260 nan 8.240 nan 0.000 0.444 563 L N 0.962 122.127 121.223 -0.096 0.000 2.093 563 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 563 L C 2.622 179.474 176.870 -0.031 0.000 1.085 563 L CA 0.846 55.611 54.840 -0.125 0.000 0.755 563 L CB -0.594 41.281 42.059 -0.307 0.000 0.904 563 L HN 0.202 nan 8.230 nan 0.000 0.435 564 N N -0.125 118.534 118.700 -0.067 0.000 2.069 564 N HA -0.187 4.553 4.740 -0.000 0.000 0.191 564 N C 1.833 177.362 175.510 0.032 0.000 1.031 564 N CA 1.407 54.436 53.050 -0.034 0.000 0.852 564 N CB -0.220 38.099 38.487 -0.279 0.000 1.018 564 N HN 0.178 nan 8.380 nan 0.000 0.423 565 M N 0.412 120.017 119.600 0.009 0.000 2.080 565 M HA -0.109 4.371 4.480 -0.000 0.000 0.260 565 M C 2.160 178.500 176.300 0.066 0.000 1.068 565 M CA 0.934 56.259 55.300 0.041 0.000 1.109 565 M CB -1.344 31.276 32.600 0.034 0.000 1.342 565 M HN 0.130 nan 8.290 nan 0.000 0.405 566 L N 0.731 121.996 121.223 0.069 0.000 2.012 566 L HA -0.052 4.288 4.340 -0.000 0.000 0.210 566 L C 2.395 179.337 176.870 0.120 0.000 1.073 566 L CA 2.345 57.242 54.840 0.095 0.000 0.748 566 L CB -1.525 40.591 42.059 0.095 0.000 0.891 566 L HN 0.350 nan 8.230 nan 0.000 0.431 567 G N -1.019 107.864 108.800 0.138 0.000 2.505 567 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.220 567 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.220 567 G C 1.537 176.530 174.900 0.155 0.000 1.145 567 G CA 0.804 46.021 45.100 0.195 0.000 0.761 567 G HN 0.637 nan 8.290 nan 0.000 0.571 568 G N 0.495 109.358 108.800 0.105 0.000 2.440 568 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.218 568 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.218 568 G C 1.944 176.884 174.900 0.068 0.000 1.154 568 G CA 0.823 45.959 45.100 0.060 0.000 0.767 568 G HN 0.470 nan 8.290 nan 0.000 0.552 569 R N -0.018 120.531 120.500 0.083 0.000 2.115 569 R HA 0.018 4.357 4.340 -0.000 0.000 0.226 569 R C 2.671 179.029 176.300 0.096 0.000 1.100 569 R CA 0.975 57.125 56.100 0.084 0.000 0.980 569 R CB -0.321 30.032 30.300 0.087 0.000 0.875 569 R HN 0.459 nan 8.270 nan 0.000 0.445 570 Q N 0.379 120.247 119.800 0.114 0.000 2.119 570 Q HA -0.077 4.263 4.340 -0.000 0.000 0.201 570 Q C 2.226 178.303 176.000 0.127 0.000 0.972 570 Q CA 1.154 57.029 55.803 0.121 0.000 0.847 570 Q CB 0.047 28.872 28.738 0.145 0.000 0.903 570 Q HN 0.134 nan 8.270 nan 0.000 0.433 571 V N 1.056 121.050 119.914 0.134 0.000 2.307 571 V HA -0.264 3.856 4.120 -0.000 0.000 0.245 571 V C 2.131 178.289 176.094 0.107 0.000 1.045 571 V CA 1.562 63.940 62.300 0.130 0.000 1.024 571 V CB -0.418 31.438 31.823 0.055 0.000 0.651 571 V HN 0.323 nan 8.190 nan 0.000 0.449 572 I N 0.568 121.188 120.570 0.084 0.000 2.194 572 I HA -0.307 3.863 4.170 -0.000 0.000 0.246 572 I C 2.654 178.832 176.117 0.102 0.000 1.093 572 I CA 1.716 63.065 61.300 0.081 0.000 1.355 572 I CB -0.644 37.397 38.000 0.068 0.000 1.046 572 I HN 0.291 nan 8.210 nan 0.000 0.413 573 A N 0.663 123.547 122.820 0.105 0.000 1.883 573 A HA -0.208 4.111 4.320 -0.000 0.000 0.217 573 A C 2.552 180.231 177.584 0.158 0.000 1.186 573 A CA 2.027 54.134 52.037 0.116 0.000 0.624 573 A CB -1.046 18.010 19.000 0.094 0.000 0.822 573 A HN 0.442 nan 8.150 nan 0.000 0.444 574 A N -0.673 122.239 122.820 0.155 0.000 1.978 574 A HA 0.000 4.320 4.320 -0.000 0.000 0.220 574 A C 2.208 179.979 177.584 0.311 0.000 1.170 574 A CA 1.842 54.022 52.037 0.238 0.000 0.636 574 A CB -0.828 18.287 19.000 0.192 0.000 0.810 574 A HN 0.404 nan 8.150 nan 0.000 0.448 575 V N 0.074 120.104 119.914 0.195 0.000 2.307 575 V HA -0.246 3.874 4.120 -0.000 0.000 0.245 575 V C 2.485 178.652 176.094 0.122 0.000 1.045 575 V CA 2.288 64.673 62.300 0.142 0.000 1.024 575 V CB -0.651 31.244 31.823 0.120 0.000 0.651 575 V HN 0.708 nan 8.190 nan 0.000 0.449 576 K N -1.107 119.377 120.400 0.139 0.000 2.211 576 K HA -0.266 4.054 4.320 -0.000 0.000 0.204 576 K C 1.955 178.641 176.600 0.143 0.000 1.047 576 K CA 1.939 58.300 56.287 0.122 0.000 0.935 576 K CB -0.254 32.318 32.500 0.120 0.000 0.728 576 K HN 0.633 nan 8.250 nan 0.000 0.452 577 W N 0.560 121.843 121.300 -0.028 0.000 2.441 577 W HA 0.044 4.704 4.660 -0.000 0.000 0.302 577 W C 1.893 178.331 176.519 -0.134 0.000 1.191 577 W CA 1.508 58.818 57.345 -0.059 0.000 1.327 577 W CB -0.510 28.919 29.460 -0.053 0.000 1.128 577 W HN 0.070 nan 8.180 nan 0.000 0.522 578 A N 1.196 123.795 122.820 -0.369 0.000 1.883 578 A HA -0.234 4.086 4.320 -0.000 0.000 0.217 578 A C 1.988 179.200 177.584 -0.621 0.000 1.186 578 A CA 2.044 53.512 52.037 -0.949 0.000 0.624 578 A CB -0.894 17.506 19.000 -1.000 0.000 0.822 578 A HN 0.346 nan 8.150 nan 0.000 0.444 579 K N -0.583 119.706 120.400 -0.185 0.000 2.286 579 K HA -0.145 4.175 4.320 -0.000 0.000 0.203 579 K C 1.870 178.458 176.600 -0.019 0.000 1.045 579 K CA 1.159 57.472 56.287 0.044 0.000 0.935 579 K CB -0.251 32.289 32.500 0.067 0.000 0.737 579 K HN 0.505 nan 8.250 nan 0.000 0.460 580 A N 0.751 123.489 122.820 -0.137 0.000 2.220 580 A HA 0.138 4.458 4.320 -0.000 0.000 0.211 580 A C 0.899 178.377 177.584 -0.176 0.000 1.176 580 A CA -0.229 51.739 52.037 -0.115 0.000 0.834 580 A CB 0.079 19.031 19.000 -0.080 0.000 0.868 580 A HN 0.090 nan 8.150 nan 0.000 0.488 581 I N 2.129 122.494 120.570 -0.342 0.000 2.662 581 I HA 0.073 4.243 4.170 -0.000 0.000 0.285 581 I C -2.267 173.823 176.117 -0.046 0.000 1.161 581 I CA -1.543 59.575 61.300 -0.303 0.000 1.415 581 I CB 0.727 38.381 38.000 -0.578 0.000 1.385 581 I HN 0.066 nan 8.210 nan 0.000 0.552 582 P HA 0.065 nan 4.420 nan 0.000 0.264 582 P C 0.833 178.200 177.300 0.112 0.000 1.193 582 P CA 0.641 63.782 63.100 0.067 0.000 0.763 582 P CB 0.835 32.570 31.700 0.059 0.000 0.810 583 G N 2.772 111.618 108.800 0.076 0.000 2.527 583 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.218 583 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.218 583 G C 1.007 175.958 174.900 0.086 0.000 1.177 583 G CA 0.262 45.405 45.100 0.073 0.000 0.695 583 G HN 0.476 nan 8.290 nan 0.000 0.517 584 F N 2.958 122.895 119.950 -0.022 0.000 2.087 584 F HA 0.003 4.530 4.527 -0.000 0.000 0.299 584 F C 3.090 178.873 175.800 -0.027 0.000 1.100 584 F CA 4.121 62.100 58.000 -0.036 0.000 1.226 584 F CB -0.394 38.541 39.000 -0.108 0.000 0.983 584 F HN 0.478 nan 8.300 nan 0.000 0.479 585 R N 0.649 121.198 120.500 0.082 0.000 2.293 585 R HA -0.082 4.258 4.340 -0.000 0.000 0.219 585 R C 1.528 177.779 176.300 -0.082 0.000 1.091 585 R CA 1.668 57.763 56.100 -0.009 0.000 1.004 585 R CB -1.848 28.482 30.300 0.050 0.000 0.865 585 R HN 0.579 nan 8.270 nan 0.000 0.469 586 N N -0.147 118.508 118.700 -0.075 0.000 2.412 586 N HA 0.091 4.831 4.740 -0.000 0.000 0.184 586 N C 0.083 175.540 175.510 -0.088 0.000 1.101 586 N CA -0.002 53.008 53.050 -0.065 0.000 0.881 586 N CB 0.129 38.598 38.487 -0.030 0.000 0.969 586 N HN 0.368 nan 8.380 nan 0.000 0.459 587 L N 0.717 121.844 121.223 -0.160 0.000 2.474 587 L HA 0.043 4.383 4.340 -0.000 0.000 0.259 587 L C 0.969 177.766 176.870 -0.122 0.000 1.232 587 L CA -0.223 54.528 54.840 -0.149 0.000 0.821 587 L CB 0.138 42.033 42.059 -0.273 0.000 1.108 587 L HN 0.144 nan 8.230 nan 0.000 0.495 588 H N -0.090 118.899 119.070 -0.136 0.000 2.815 588 H HA -0.005 4.551 4.556 -0.000 0.000 0.350 588 H C 0.634 175.880 175.328 -0.136 0.000 1.080 588 H CA -0.084 55.896 56.048 -0.113 0.000 1.433 588 H CB 0.893 30.600 29.762 -0.091 0.000 1.432 588 H HN 0.449 nan 8.280 nan 0.000 0.592 589 L N 3.012 123.949 121.223 -0.477 0.000 2.079 589 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 589 L C 1.416 178.248 176.870 -0.063 0.000 1.081 589 L CA 1.798 56.491 54.840 -0.246 0.000 0.752 589 L CB -0.453 41.445 42.059 -0.269 0.000 0.896 589 L HN 0.781 nan 8.230 nan 0.000 0.433 590 D N -0.483 119.988 120.400 0.117 0.000 2.144 590 D HA -0.176 4.464 4.640 -0.000 0.000 0.199 590 D C 1.712 178.018 176.300 0.010 0.000 0.984 590 D CA 1.380 55.441 54.000 0.101 0.000 0.834 590 D CB -0.196 40.692 40.800 0.147 0.000 0.955 590 D HN 0.399 nan 8.370 nan 0.000 0.465 591 D N 0.804 121.201 120.400 -0.005 0.000 2.117 591 D HA -0.118 4.521 4.640 -0.000 0.000 0.197 591 D C 2.148 178.369 176.300 -0.131 0.000 0.987 591 D CA 0.717 54.653 54.000 -0.108 0.000 0.829 591 D CB -0.341 40.390 40.800 -0.114 0.000 0.961 591 D HN 0.299 nan 8.370 nan 0.000 0.460 592 Q N -0.274 119.413 119.800 -0.189 0.000 2.096 592 Q HA -0.135 4.205 4.340 -0.000 0.000 0.204 592 Q C 2.308 178.367 176.000 0.099 0.000 0.982 592 Q CA 1.197 56.869 55.803 -0.219 0.000 0.850 592 Q CB -0.101 28.456 28.738 -0.301 0.000 0.901 592 Q HN 0.334 nan 8.270 nan 0.000 0.422 593 M N -0.467 119.161 119.600 0.048 0.000 2.067 593 M HA -0.171 4.309 4.480 -0.000 0.000 0.260 593 M C 2.281 178.632 176.300 0.085 0.000 1.069 593 M CA 1.533 56.883 55.300 0.084 0.000 1.117 593 M CB -0.404 32.226 32.600 0.050 0.000 1.334 593 M HN 0.199 nan 8.290 nan 0.000 0.407 594 T N 1.532 116.084 114.554 -0.005 0.000 2.624 594 T HA -0.202 4.148 4.350 -0.000 0.000 0.268 594 T C 1.772 176.419 174.700 -0.090 0.000 1.041 594 T CA 1.541 63.571 62.100 -0.117 0.000 1.159 594 T CB -0.588 68.084 68.868 -0.326 0.000 0.863 594 T HN 0.310 nan 8.240 nan 0.000 0.434 595 L N 0.086 121.294 121.223 -0.026 0.000 2.083 595 L HA -0.067 4.273 4.340 -0.000 0.000 0.209 595 L C 2.520 179.549 176.870 0.266 0.000 1.083 595 L CA 1.061 55.964 54.840 0.105 0.000 0.752 595 L CB -0.566 41.633 42.059 0.233 0.000 0.899 595 L HN 0.246 nan 8.230 nan 0.000 0.433 596 L N -0.931 120.469 121.223 0.295 0.000 2.056 596 L HA -0.204 4.136 4.340 -0.000 0.000 0.207 596 L C 2.677 179.793 176.870 0.410 0.000 1.078 596 L CA 1.185 56.220 54.840 0.324 0.000 0.749 596 L CB -0.320 41.900 42.059 0.269 0.000 0.901 596 L HN 0.291 nan 8.230 nan 0.000 0.433 597 Q N -1.396 118.630 119.800 0.377 0.000 2.167 597 Q HA -0.203 4.137 4.340 -0.000 0.000 0.202 597 Q C 1.984 178.415 176.000 0.717 0.000 0.970 597 Q CA 1.478 57.562 55.803 0.469 0.000 0.855 597 Q CB -0.061 28.892 28.738 0.357 0.000 0.911 597 Q HN 0.428 nan 8.270 nan 0.000 0.438 598 Y N -0.167 120.338 120.300 0.342 0.000 2.286 598 Y HA -0.076 4.474 4.550 -0.000 0.000 0.293 598 Y C 2.433 178.552 175.900 0.365 0.000 1.124 598 Y CA 1.098 59.386 58.100 0.313 0.000 1.178 598 Y CB -0.002 38.547 38.460 0.149 0.000 1.010 598 Y HN 0.132 nan 8.280 nan 0.000 0.536 599 S N -0.714 115.285 115.700 0.498 0.000 2.539 599 S HA -0.033 4.437 4.470 -0.000 0.000 0.221 599 S C 1.683 176.515 174.600 0.387 0.000 0.987 599 S CA -0.281 58.152 58.200 0.388 0.000 0.929 599 S CB -1.002 62.314 63.200 0.194 0.000 0.832 599 S HN 0.602 nan 8.310 nan 0.000 0.492 600 W N 1.444 122.921 121.300 0.295 0.000 2.321 600 W HA -0.152 4.508 4.660 -0.000 0.000 0.306 600 W C 1.543 178.178 176.519 0.192 0.000 1.217 600 W CA 1.151 58.625 57.345 0.216 0.000 1.257 600 W CB -1.121 28.449 29.460 0.184 0.000 1.145 600 W HN 0.397 nan 8.180 nan 0.000 0.509 601 M N 0.974 120.080 119.600 -0.823 0.000 2.175 601 M HA -0.116 4.364 4.480 -0.000 0.000 0.264 601 M C 2.141 178.251 176.300 -0.316 0.000 1.063 601 M CA 1.688 56.509 55.300 -0.797 0.000 1.119 601 M CB -1.211 30.722 32.600 -1.111 0.000 1.377 601 M HN -0.004 nan 8.290 nan 0.000 0.415 602 Y N -0.177 120.011 120.300 -0.187 0.000 2.128 602 Y HA -0.233 4.317 4.550 -0.000 0.000 0.284 602 Y C 2.063 177.957 175.900 -0.011 0.000 1.154 602 Y CA 1.962 60.011 58.100 -0.085 0.000 1.149 602 Y CB -0.994 37.416 38.460 -0.082 0.000 0.976 602 Y HN 0.193 nan 8.280 nan 0.000 0.505 603 L N -1.458 119.872 121.223 0.179 0.000 2.093 603 L HA -0.226 4.114 4.340 -0.000 0.000 0.208 603 L C 2.289 179.223 176.870 0.107 0.000 1.085 603 L CA 0.801 55.707 54.840 0.109 0.000 0.755 603 L CB -0.501 41.607 42.059 0.081 0.000 0.904 603 L HN 0.254 nan 8.230 nan 0.000 0.435 604 M N -0.156 119.510 119.600 0.111 0.000 2.098 604 M HA -0.077 4.403 4.480 -0.000 0.000 0.262 604 M C 2.655 179.010 176.300 0.092 0.000 1.072 604 M CA 1.925 57.295 55.300 0.116 0.000 1.133 604 M CB -1.446 31.248 32.600 0.157 0.000 1.344 604 M HN 0.259 nan 8.290 nan 0.000 0.414 605 A N -0.412 122.440 122.820 0.054 0.000 1.902 605 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 605 A C 2.149 179.816 177.584 0.138 0.000 1.181 605 A CA 1.454 53.520 52.037 0.050 0.000 0.623 605 A CB -1.013 17.978 19.000 -0.015 0.000 0.818 605 A HN 0.392 nan 8.150 nan 0.000 0.443 606 F N 0.567 120.539 119.950 0.037 0.000 2.163 606 F HA 0.067 4.594 4.527 -0.000 0.000 0.297 606 F C 2.567 178.503 175.800 0.226 0.000 1.094 606 F CA 0.745 58.810 58.000 0.108 0.000 1.290 606 F CB -0.476 38.572 39.000 0.080 0.000 1.017 606 F HN 0.243 nan 8.300 nan 0.000 0.483 607 A N 0.114 123.083 122.820 0.249 0.000 1.902 607 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 607 A C 2.115 179.754 177.584 0.090 0.000 1.181 607 A CA 1.702 53.873 52.037 0.224 0.000 0.623 607 A CB -1.259 17.829 19.000 0.147 0.000 0.818 607 A HN 0.457 nan 8.150 nan 0.000 0.443 608 L N 0.250 121.481 121.223 0.013 0.000 2.012 608 L HA -0.060 4.280 4.340 -0.000 0.000 0.210 608 L C 2.388 179.168 176.870 -0.150 0.000 1.073 608 L CA 2.506 57.271 54.840 -0.125 0.000 0.748 608 L CB -1.177 40.759 42.059 -0.205 0.000 0.891 608 L HN 0.298 nan 8.230 nan 0.000 0.431 609 G N -0.831 107.908 108.800 -0.102 0.000 2.491 609 G HA2 -0.355 3.604 3.960 -0.000 0.000 0.218 609 G HA3 -0.355 3.604 3.960 -0.000 0.000 0.218 609 G C 1.500 176.338 174.900 -0.102 0.000 1.180 609 G CA 0.839 45.866 45.100 -0.121 0.000 0.774 609 G HN 0.663 nan 8.290 nan 0.000 0.562 610 W N 1.587 122.686 121.300 -0.335 0.000 2.333 610 W HA -0.093 4.567 4.660 -0.000 0.000 0.316 610 W C 2.697 179.059 176.519 -0.262 0.000 1.215 610 W CA 1.493 58.608 57.345 -0.385 0.000 1.278 610 W CB -0.162 28.741 29.460 -0.928 0.000 1.154 610 W HN 0.179 nan 8.180 nan 0.000 0.486 611 R N 0.158 120.550 120.500 -0.179 0.000 2.091 611 R HA -0.148 4.192 4.340 -0.000 0.000 0.238 611 R C 2.432 178.551 176.300 -0.301 0.000 1.136 611 R CA 2.091 58.040 56.100 -0.252 0.000 0.959 611 R CB -0.724 29.493 30.300 -0.139 0.000 0.856 611 R HN 0.085 nan 8.270 nan 0.000 0.437 612 S N 0.252 115.803 115.700 -0.248 0.000 2.371 612 S HA -0.159 4.311 4.470 -0.000 0.000 0.224 612 S C 1.616 176.094 174.600 -0.202 0.000 1.029 612 S CA 1.024 59.093 58.200 -0.219 0.000 0.978 612 S CB -0.408 62.672 63.200 -0.201 0.000 0.833 612 S HN 0.403 nan 8.310 nan 0.000 0.466 613 Y N 2.999 123.088 120.300 -0.351 0.000 2.165 613 Y HA -0.200 4.350 4.550 0.000 0.000 0.286 613 Y C 2.532 178.179 175.900 -0.422 0.000 1.155 613 Y CA 1.768 59.656 58.100 -0.354 0.000 1.164 613 Y CB -0.931 37.295 38.460 -0.389 0.000 0.978 613 Y HN 0.187 nan 8.280 nan 0.000 0.513 614 R N 1.064 121.056 120.500 -0.847 0.000 2.307 614 R HA 0.226 4.566 4.340 -0.000 0.000 0.199 614 R C 1.582 177.571 176.300 -0.518 0.000 1.000 614 R CA 1.133 56.690 56.100 -0.904 0.000 1.023 614 R CB -1.990 27.718 30.300 -0.987 0.000 0.908 614 R HN 0.718 nan 8.270 nan 0.000 0.473 620 L N -0.038 121.133 121.223 -0.085 0.000 2.421 620 L HA 0.789 5.129 4.340 -0.000 0.000 0.267 620 L C -0.337 176.474 176.870 -0.098 0.000 1.036 620 L CA -1.141 53.657 54.840 -0.071 0.000 0.829 620 L CB 1.638 43.654 42.059 -0.071 0.000 1.437 620 L HN 0.149 nan 8.230 nan 0.000 0.488 621 L N 0.572 121.738 121.223 -0.094 0.000 2.342 621 L HA 0.329 4.669 4.340 -0.000 0.000 0.276 621 L C -1.121 175.621 176.870 -0.214 0.000 0.997 621 L CA -0.373 54.345 54.840 -0.204 0.000 0.838 621 L CB 1.687 43.622 42.059 -0.207 0.000 1.224 621 L HN 0.604 nan 8.230 nan 0.000 0.416 622 C N 3.592 122.734 119.300 -0.264 0.000 2.183 622 C HA 0.161 4.621 4.460 -0.000 0.000 0.409 622 C C 1.629 176.502 174.990 -0.195 0.000 1.022 622 C CA -0.545 58.364 59.018 -0.182 0.000 1.367 622 C CB -1.542 26.093 27.740 -0.175 0.000 1.650 622 C HN 0.725 nan 8.230 nan 0.000 0.499 623 F N 1.790 121.694 119.950 -0.076 0.000 2.134 623 F HA 0.074 4.601 4.527 -0.000 0.000 0.299 623 F C 1.613 177.375 175.800 -0.064 0.000 1.097 623 F CA 1.589 59.556 58.000 -0.055 0.000 1.264 623 F CB -0.048 38.918 39.000 -0.057 0.000 1.001 623 F HN 0.584 nan 8.300 nan 0.000 0.479 624 A N -1.723 121.147 122.820 0.083 0.000 2.610 624 A HA 0.521 4.841 4.320 -0.000 0.000 0.291 624 A C -2.164 175.343 177.584 -0.128 0.000 1.086 624 A CA -1.019 50.989 52.037 -0.049 0.000 0.677 624 A CB 0.316 19.302 19.000 -0.022 0.000 1.278 624 A HN -0.157 nan 8.150 nan 0.000 0.414 625 P HA -0.075 nan 4.420 nan 0.000 0.226 625 P C 0.297 177.505 177.300 -0.153 0.000 1.146 625 P CA 1.775 64.717 63.100 -0.264 0.000 0.773 625 P CB 0.159 31.576 31.700 -0.471 0.000 0.772 626 D N -2.299 118.037 120.400 -0.106 0.000 2.433 626 D HA 0.080 4.720 4.640 -0.000 0.000 0.211 626 D C 0.129 176.447 176.300 0.029 0.000 1.114 626 D CA -0.031 53.986 54.000 0.028 0.000 0.837 626 D CB -0.083 40.805 40.800 0.146 0.000 0.984 626 D HN 0.057 nan 8.370 nan 0.000 0.505 627 L N 1.423 122.631 121.223 -0.025 0.000 2.489 627 L HA 0.445 4.785 4.340 -0.000 0.000 0.257 627 L C -1.604 175.255 176.870 -0.018 0.000 1.215 627 L CA -0.729 54.055 54.840 -0.094 0.000 0.915 627 L CB 0.770 42.729 42.059 -0.167 0.000 1.146 627 L HN -0.091 nan 8.230 nan 0.000 0.494 628 I N 4.441 124.992 120.570 -0.032 0.000 2.321 628 I HA 0.329 4.499 4.170 -0.000 0.000 0.291 628 I C -0.038 176.078 176.117 -0.002 0.000 0.998 628 I CA -0.662 60.635 61.300 -0.005 0.000 1.227 628 I CB 1.438 39.415 38.000 -0.038 0.000 1.368 628 I HN 0.261 nan 8.210 nan 0.000 0.466 629 I N 6.670 127.276 120.570 0.060 0.000 2.389 629 I HA 0.039 4.209 4.170 -0.000 0.000 0.295 629 I C 0.400 176.525 176.117 0.014 0.000 1.117 629 I CA -0.045 61.283 61.300 0.046 0.000 1.317 629 I CB -1.195 36.885 38.000 0.134 0.000 1.431 629 I HN 0.631 nan 8.210 nan 0.000 0.521 630 N N 4.998 123.694 118.700 -0.006 0.000 2.374 630 N HA 0.263 5.003 4.740 -0.000 0.000 0.284 630 N C 1.211 176.715 175.510 -0.010 0.000 1.280 630 N CA 0.083 53.124 53.050 -0.015 0.000 0.963 630 N CB 0.076 38.552 38.487 -0.019 0.000 1.141 630 N HN 0.450 nan 8.380 nan 0.000 0.565 631 E N -1.001 119.187 120.200 -0.021 0.000 2.153 631 E HA -0.238 4.112 4.350 -0.000 0.000 0.194 631 E C 1.730 178.317 176.600 -0.021 0.000 0.988 631 E CA 1.560 57.945 56.400 -0.026 0.000 0.811 631 E CB -0.957 28.721 29.700 -0.036 0.000 0.746 631 E HN 0.710 nan 8.360 nan 0.000 0.466 632 Q N -0.535 119.255 119.800 -0.015 0.000 2.016 632 Q HA -0.162 4.178 4.340 -0.000 0.000 0.200 632 Q C 2.548 178.546 176.000 -0.003 0.000 0.978 632 Q CA 1.614 57.411 55.803 -0.010 0.000 0.833 632 Q CB -0.046 28.689 28.738 -0.005 0.000 0.895 632 Q HN 0.524 nan 8.270 nan 0.000 0.427 633 R N -0.356 120.144 120.500 -0.001 0.000 2.148 633 R HA -0.109 4.231 4.340 -0.000 0.000 0.227 633 R C 2.204 178.512 176.300 0.013 0.000 1.103 633 R CA 1.223 57.324 56.100 0.001 0.000 0.983 633 R CB -0.186 30.104 30.300 -0.017 0.000 0.874 633 R HN 0.253 nan 8.270 nan 0.000 0.451 634 M N 0.580 120.193 119.600 0.021 0.000 2.202 634 M HA -0.143 4.337 4.480 -0.000 0.000 0.262 634 M C 1.812 178.136 176.300 0.041 0.000 1.063 634 M CA 1.846 57.176 55.300 0.049 0.000 1.097 634 M CB -0.147 32.478 32.600 0.041 0.000 1.382 634 M HN 0.159 nan 8.290 nan 0.000 0.413 635 T N -2.314 112.243 114.554 0.006 0.000 3.148 635 T HA 0.194 4.544 4.350 -0.000 0.000 0.253 635 T C 0.684 175.389 174.700 0.008 0.000 1.134 635 T CA -0.212 61.884 62.100 -0.007 0.000 1.051 635 T CB -0.738 68.115 68.868 -0.024 0.000 0.959 635 T HN 0.275 nan 8.240 nan 0.000 0.525 636 L N 1.681 122.915 121.223 0.018 0.000 2.467 636 L HA 0.306 4.646 4.340 -0.000 0.000 0.270 636 L C -2.108 174.777 176.870 0.025 0.000 1.205 636 L CA -2.305 52.546 54.840 0.020 0.000 0.828 636 L CB -0.093 41.978 42.059 0.020 0.000 1.101 636 L HN -0.049 nan 8.230 nan 0.000 0.479 637 P HA 0.004 nan 4.420 nan 0.000 0.260 637 P C 0.693 178.009 177.300 0.028 0.000 1.185 637 P CA 0.831 63.947 63.100 0.027 0.000 0.763 637 P CB 0.545 32.262 31.700 0.028 0.000 0.776 638 G N 2.863 111.676 108.800 0.023 0.000 2.189 638 G HA2 -0.395 3.564 3.960 -0.000 0.000 0.267 638 G HA3 -0.395 3.564 3.960 -0.000 0.000 0.267 638 G C 0.861 175.742 174.900 -0.032 0.000 0.975 638 G CA 0.682 45.780 45.100 -0.004 0.000 0.644 638 G HN 0.472 nan 8.290 nan 0.000 0.537 639 M N -0.614 118.990 119.600 0.008 0.000 2.062 639 M HA 0.158 4.637 4.480 -0.000 0.000 0.259 639 M C 2.123 178.433 176.300 0.017 0.000 1.076 639 M CA 2.524 57.830 55.300 0.011 0.000 1.122 639 M CB -0.735 31.886 32.600 0.035 0.000 1.312 639 M HN 0.368 nan 8.290 nan 0.000 0.412 640 Y N 0.590 120.857 120.300 -0.056 0.000 2.333 640 Y HA -0.243 4.307 4.550 -0.000 0.000 0.290 640 Y C 1.970 177.807 175.900 -0.106 0.000 1.144 640 Y CA 1.951 60.011 58.100 -0.067 0.000 1.228 640 Y CB -0.562 37.862 38.460 -0.060 0.000 0.985 640 Y HN 0.411 nan 8.280 nan 0.000 0.542 641 D N -0.402 119.918 120.400 -0.134 0.000 2.133 641 D HA -0.195 4.445 4.640 -0.000 0.000 0.195 641 D C 1.662 177.768 176.300 -0.323 0.000 0.997 641 D CA 1.586 55.456 54.000 -0.217 0.000 0.840 641 D CB 0.213 40.927 40.800 -0.145 0.000 0.947 641 D HN 0.460 nan 8.370 nan 0.000 0.452 642 Q N -0.516 119.116 119.800 -0.281 0.000 2.200 642 Q HA 0.034 4.373 4.340 -0.000 0.000 0.197 642 Q C 2.693 178.593 176.000 -0.167 0.000 0.953 642 Q CA 0.343 56.046 55.803 -0.168 0.000 0.851 642 Q CB -0.933 27.692 28.738 -0.188 0.000 0.938 642 Q HN 0.355 nan 8.270 nan 0.000 0.488 643 C N 2.606 121.791 119.300 -0.191 0.000 2.409 643 C HA -0.137 4.323 4.460 -0.000 0.000 0.284 643 C C 2.509 177.323 174.990 -0.293 0.000 1.354 643 C CA 1.179 60.117 59.018 -0.134 0.000 1.787 643 C CB -0.978 26.748 27.740 -0.023 0.000 1.900 643 C HN 0.590 nan 8.230 nan 0.000 0.520 644 K N 0.405 120.403 120.400 -0.671 0.000 2.152 644 K HA -0.203 4.117 4.320 -0.000 0.000 0.206 644 K C 1.586 177.953 176.600 -0.388 0.000 1.048 644 K CA 1.671 57.531 56.287 -0.713 0.000 0.933 644 K CB -0.576 31.291 32.500 -1.054 0.000 0.721 644 K HN 0.576 nan 8.250 nan 0.000 0.447 645 H N 0.482 119.451 119.070 -0.169 0.000 2.428 645 H HA 0.083 4.639 4.556 -0.000 0.000 0.296 645 H C 1.991 177.315 175.328 -0.007 0.000 1.062 645 H CA 1.482 57.479 56.048 -0.085 0.000 1.350 645 H CB -0.083 29.607 29.762 -0.120 0.000 1.403 645 H HN 0.292 nan 8.280 nan 0.000 0.533 646 M N 0.012 119.651 119.600 0.065 0.000 2.388 646 M HA 0.001 4.481 4.480 -0.000 0.000 0.265 646 M C 2.250 178.541 176.300 -0.015 0.000 1.088 646 M CA 0.584 55.897 55.300 0.021 0.000 1.134 646 M CB 0.108 32.699 32.600 -0.015 0.000 1.384 646 M HN 0.062 nan 8.290 nan 0.000 0.447 647 L N -1.062 120.146 121.223 -0.025 0.000 2.083 647 L HA -0.225 4.115 4.340 -0.000 0.000 0.209 647 L C 2.562 179.436 176.870 0.006 0.000 1.083 647 L CA 1.355 56.180 54.840 -0.026 0.000 0.752 647 L CB -0.771 41.281 42.059 -0.011 0.000 0.899 647 L HN 0.268 nan 8.230 nan 0.000 0.433 648 Y N 0.416 120.686 120.300 -0.051 0.000 2.114 648 Y HA -0.301 4.249 4.550 -0.000 0.000 0.282 648 Y C 2.360 178.254 175.900 -0.010 0.000 1.165 648 Y CA 1.971 60.057 58.100 -0.023 0.000 1.148 648 Y CB -0.419 38.038 38.460 -0.006 0.000 0.972 648 Y HN -0.131 nan 8.280 nan 0.000 0.504 649 V N -0.709 119.192 119.914 -0.022 0.000 2.295 649 V HA -0.307 3.813 4.120 -0.000 0.000 0.246 649 V C 2.637 178.627 176.094 -0.173 0.000 1.049 649 V CA 2.139 64.391 62.300 -0.080 0.000 1.024 649 V CB -1.218 30.655 31.823 0.084 0.000 0.648 649 V HN 0.520 nan 8.190 nan 0.000 0.447 650 S N 0.165 115.785 115.700 -0.133 0.000 2.400 650 S HA -0.198 4.272 4.470 -0.000 0.000 0.232 650 S C 2.242 176.750 174.600 -0.153 0.000 1.025 650 S CA 2.010 60.130 58.200 -0.135 0.000 0.993 650 S CB -0.330 62.804 63.200 -0.110 0.000 0.808 650 S HN 0.817 nan 8.310 nan 0.000 0.478 651 S N 0.148 115.741 115.700 -0.179 0.000 2.425 651 S HA 0.107 4.577 4.470 -0.000 0.000 0.225 651 S C 1.714 176.199 174.600 -0.191 0.000 1.024 651 S CA 0.348 58.457 58.200 -0.153 0.000 0.951 651 S CB -0.388 62.734 63.200 -0.131 0.000 0.796 651 S HN 0.423 nan 8.310 nan 0.000 0.498 652 E N 1.687 121.688 120.200 -0.331 0.000 2.072 652 E HA 0.016 4.366 4.350 -0.000 0.000 0.191 652 E C 2.099 178.550 176.600 -0.249 0.000 0.985 652 E CA 0.943 57.154 56.400 -0.316 0.000 0.801 652 E CB -0.446 28.990 29.700 -0.441 0.000 0.750 652 E HN 0.563 nan 8.360 nan 0.000 0.452 653 L N 0.435 121.471 121.223 -0.312 0.000 2.046 653 L HA -0.184 4.155 4.340 -0.000 0.000 0.208 653 L C 2.780 179.184 176.870 -0.776 0.000 1.077 653 L CA 1.198 55.745 54.840 -0.488 0.000 0.747 653 L CB -0.626 41.094 42.059 -0.564 0.000 0.896 653 L HN 0.247 nan 8.230 nan 0.000 0.432 654 H N 0.762 119.395 119.070 -0.728 0.000 2.321 654 H HA -0.187 4.369 4.556 -0.000 0.000 0.300 654 H C 2.457 177.663 175.328 -0.202 0.000 1.087 654 H CA 1.957 57.766 56.048 -0.398 0.000 1.319 654 H CB 0.158 29.870 29.762 -0.083 0.000 1.379 654 H HN 0.196 nan 8.280 nan 0.000 0.501 655 R N 0.331 120.783 120.500 -0.080 0.000 2.080 655 R HA -0.095 4.245 4.340 -0.000 0.000 0.236 655 R C 2.550 178.780 176.300 -0.116 0.000 1.137 655 R CA 1.589 57.654 56.100 -0.058 0.000 0.943 655 R CB -0.180 30.097 30.300 -0.038 0.000 0.846 655 R HN 0.315 nan 8.270 nan 0.000 0.431 656 L N 1.000 122.142 121.223 -0.135 0.000 2.552 656 L HA 0.018 4.358 4.340 -0.000 0.000 0.227 656 L C 0.237 177.044 176.870 -0.104 0.000 1.146 656 L CA 0.156 54.938 54.840 -0.097 0.000 0.858 656 L CB -0.071 41.943 42.059 -0.076 0.000 0.969 656 L HN 0.312 nan 8.230 nan 0.000 0.451 657 Q N 0.661 120.350 119.800 -0.184 0.000 2.447 657 Q HA -0.168 4.172 4.340 -0.000 0.000 0.348 657 Q C -0.503 175.500 176.000 0.005 0.000 1.421 657 Q CA 0.371 56.103 55.803 -0.119 0.000 0.978 657 Q CB -1.559 27.127 28.738 -0.087 0.000 1.191 657 Q HN 0.184 nan 8.270 nan 0.000 0.371 658 V N 1.865 121.773 119.914 -0.010 0.000 2.572 658 V HA 0.118 4.237 4.120 -0.000 0.000 0.291 658 V C 1.179 177.494 176.094 0.369 0.000 1.039 658 V CA 0.535 62.924 62.300 0.149 0.000 1.055 658 V CB 1.449 33.359 31.823 0.144 0.000 0.969 658 V HN 0.604 nan 8.190 nan 0.000 0.482 659 S N 4.408 120.279 115.700 0.285 0.000 2.614 659 S HA 0.191 4.661 4.470 -0.000 0.000 0.265 659 S C 0.773 175.602 174.600 0.382 0.000 1.303 659 S CA -0.296 58.110 58.200 0.342 0.000 1.000 659 S CB 0.532 63.858 63.200 0.209 0.000 0.935 659 S HN 0.638 nan 8.310 nan 0.000 0.551 660 Y N 1.411 121.878 120.300 0.277 0.000 2.165 660 Y HA -0.148 4.402 4.550 -0.000 0.000 0.286 660 Y C 2.171 178.063 175.900 -0.013 0.000 1.155 660 Y CA 2.198 60.331 58.100 0.056 0.000 1.164 660 Y CB -0.637 37.933 38.460 0.184 0.000 0.978 660 Y HN 0.873 nan 8.280 nan 0.000 0.513 661 E N -0.395 119.809 120.200 0.007 0.000 2.204 661 E HA -0.176 4.174 4.350 -0.000 0.000 0.194 661 E C 1.969 178.517 176.600 -0.086 0.000 0.989 661 E CA 1.148 57.483 56.400 -0.107 0.000 0.824 661 E CB -0.093 29.607 29.700 0.000 0.000 0.756 661 E HN 0.662 nan 8.360 nan 0.000 0.477 662 E N 0.376 120.570 120.200 -0.010 0.000 2.047 662 E HA -0.202 4.148 4.350 -0.000 0.000 0.191 662 E C 1.887 178.476 176.600 -0.019 0.000 0.987 662 E CA 0.935 57.338 56.400 0.005 0.000 0.799 662 E CB -0.256 29.480 29.700 0.059 0.000 0.752 662 E HN 0.260 nan 8.360 nan 0.000 0.449 663 Y N 1.930 122.110 120.300 -0.200 0.000 2.102 663 Y HA -0.278 4.272 4.550 -0.000 0.000 0.280 663 Y C 1.893 177.654 175.900 -0.230 0.000 1.178 663 Y CA 1.607 59.530 58.100 -0.295 0.000 1.146 663 Y CB -0.355 37.512 38.460 -0.988 0.000 0.968 663 Y HN -0.044 nan 8.280 nan 0.000 0.504 664 L N -1.213 119.698 121.223 -0.519 0.000 2.083 664 L HA -0.282 4.058 4.340 -0.000 0.000 0.209 664 L C 2.600 179.303 176.870 -0.280 0.000 1.083 664 L CA 1.353 55.888 54.840 -0.507 0.000 0.752 664 L CB -0.925 40.861 42.059 -0.455 0.000 0.899 664 L HN 0.384 nan 8.230 nan 0.000 0.433 665 C N -0.565 118.630 119.300 -0.175 0.000 2.466 665 C HA -0.106 4.354 4.460 -0.000 0.000 0.278 665 C C 2.896 177.814 174.990 -0.119 0.000 1.288 665 C CA 0.459 59.428 59.018 -0.083 0.000 1.722 665 C CB -0.522 27.215 27.740 -0.004 0.000 2.017 665 C HN 0.473 nan 8.230 nan 0.000 0.488 666 M N 0.699 120.219 119.600 -0.134 0.000 2.080 666 M HA -0.207 4.273 4.480 -0.000 0.000 0.260 666 M C 2.310 178.416 176.300 -0.323 0.000 1.068 666 M CA 1.784 56.965 55.300 -0.199 0.000 1.109 666 M CB -0.594 31.960 32.600 -0.076 0.000 1.342 666 M HN 0.329 nan 8.290 nan 0.000 0.405 667 K N -0.208 120.024 120.400 -0.280 0.000 2.103 667 K HA -0.137 4.183 4.320 -0.000 0.000 0.207 667 K C 1.732 178.278 176.600 -0.090 0.000 1.048 667 K CA 1.676 57.809 56.287 -0.257 0.000 0.930 667 K CB -0.010 32.239 32.500 -0.418 0.000 0.716 667 K HN 0.259 nan 8.250 nan 0.000 0.444 668 T N 1.194 115.694 114.554 -0.090 0.000 2.867 668 T HA -0.042 4.308 4.350 -0.000 0.000 0.268 668 T C 1.596 176.180 174.700 -0.193 0.000 1.057 668 T CA 0.868 62.874 62.100 -0.157 0.000 1.136 668 T CB -0.007 68.553 68.868 -0.513 0.000 0.874 668 T HN 0.160 nan 8.240 nan 0.000 0.466 669 L N 0.403 121.537 121.223 -0.149 0.000 2.201 669 L HA 0.065 4.404 4.340 -0.000 0.000 0.212 669 L C 2.240 179.058 176.870 -0.087 0.000 1.105 669 L CA 0.735 55.533 54.840 -0.071 0.000 0.775 669 L CB -0.396 41.665 42.059 0.002 0.000 0.913 669 L HN 0.272 nan 8.230 nan 0.000 0.440 670 L N -0.800 120.334 121.223 -0.149 0.000 2.156 670 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 670 L C 2.432 179.244 176.870 -0.095 0.000 1.095 670 L CA 0.518 55.250 54.840 -0.179 0.000 0.770 670 L CB -0.278 41.648 42.059 -0.222 0.000 0.914 670 L HN 0.270 nan 8.230 nan 0.000 0.439 671 L N -0.057 121.175 121.223 0.014 0.000 2.265 671 L HA -0.136 4.204 4.340 -0.000 0.000 0.215 671 L C 1.450 178.391 176.870 0.118 0.000 1.117 671 L CA 1.715 56.608 54.840 0.090 0.000 0.782 671 L CB -0.113 41.987 42.059 0.069 0.000 0.914 671 L HN 0.168 nan 8.230 nan 0.000 0.441 672 L N -0.805 120.469 121.223 0.086 0.000 3.062 672 L HA 0.251 4.591 4.340 -0.000 0.000 0.255 672 L C 1.329 178.314 176.870 0.193 0.000 1.274 672 L CA 0.442 55.419 54.840 0.229 0.000 1.047 672 L CB -0.290 41.798 42.059 0.049 0.000 1.402 672 L HN 0.273 nan 8.230 nan 0.000 0.550 673 S N -2.941 112.778 115.700 0.031 0.000 2.512 673 S HA 0.219 4.689 4.470 -0.000 0.000 0.216 673 S C 0.652 175.280 174.600 0.046 0.000 1.006 673 S CA -0.390 57.788 58.200 -0.037 0.000 0.915 673 S CB 0.454 63.483 63.200 -0.286 0.000 0.824 673 S HN 0.195 nan 8.310 nan 0.000 0.497 674 S N 1.314 117.047 115.700 0.054 0.000 2.536 674 S HA 0.775 5.245 4.470 -0.000 0.000 0.287 674 S C -0.632 174.005 174.600 0.061 0.000 1.101 674 S CA -0.594 57.691 58.200 0.141 0.000 0.950 674 S CB 2.053 65.433 63.200 0.299 0.000 1.056 674 S HN 0.717 nan 8.310 nan 0.000 0.481 675 V N -0.985 118.919 119.914 -0.016 0.000 3.102 675 V HA 0.789 4.909 4.120 -0.000 0.000 0.312 675 V C -3.248 172.794 176.094 -0.088 0.000 1.135 675 V CA -3.255 58.889 62.300 -0.259 0.000 1.022 675 V CB 1.272 32.846 31.823 -0.415 0.000 1.056 675 V HN 0.558 nan 8.190 nan 0.000 0.436 676 P HA 0.149 nan 4.420 nan 0.000 0.268 676 P C 0.593 177.866 177.300 -0.046 0.000 1.204 676 P CA -0.019 63.058 63.100 -0.037 0.000 0.768 676 P CB 0.590 32.221 31.700 -0.116 0.000 0.842 677 K N 2.943 123.338 120.400 -0.008 0.000 2.089 677 K HA -0.263 4.057 4.320 -0.000 0.000 0.210 677 K C 0.868 177.441 176.600 -0.044 0.000 1.048 677 K CA 1.856 58.127 56.287 -0.028 0.000 0.926 677 K CB -0.316 32.171 32.500 -0.022 0.000 0.714 677 K HN 0.383 nan 8.250 nan 0.000 0.448 678 D N -0.033 120.340 120.400 -0.046 0.000 2.351 678 D HA -0.008 4.632 4.640 -0.000 0.000 0.216 678 D C 0.754 177.010 176.300 -0.075 0.000 0.968 678 D CA 1.245 55.212 54.000 -0.054 0.000 0.899 678 D CB -0.002 40.768 40.800 -0.051 0.000 0.907 678 D HN 0.548 nan 8.370 nan 0.000 0.514 679 G N -0.672 108.068 108.800 -0.101 0.000 2.619 679 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.686 679 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.686 679 G C -0.577 174.216 174.900 -0.178 0.000 1.256 679 G CA -0.712 44.308 45.100 -0.134 0.000 0.826 679 G HN 0.165 nan 8.290 nan 0.000 0.619 680 L N 0.368 121.453 121.223 -0.230 0.000 2.469 680 L HA 0.429 4.769 4.340 -0.000 0.000 0.253 680 L C 2.048 178.819 176.870 -0.164 0.000 1.143 680 L CA -0.791 53.906 54.840 -0.239 0.000 0.804 680 L CB 0.736 42.596 42.059 -0.332 0.000 1.214 680 L HN 0.794 nan 8.230 nan 0.000 0.476 681 K N -0.104 120.201 120.400 -0.158 0.000 2.044 681 K HA -0.003 4.317 4.320 -0.000 0.000 0.204 681 K C 0.916 177.454 176.600 -0.103 0.000 1.049 681 K CA 1.106 57.299 56.287 -0.156 0.000 0.945 681 K CB -0.014 32.334 32.500 -0.255 0.000 0.724 681 K HN 0.474 nan 8.250 nan 0.000 0.440 682 S N 2.089 117.749 115.700 -0.066 0.000 2.849 682 S HA 0.047 4.517 4.470 -0.000 0.000 0.244 682 S C 0.912 175.523 174.600 0.017 0.000 1.297 682 S CA -0.274 57.917 58.200 -0.015 0.000 1.241 682 S CB 0.611 63.818 63.200 0.012 0.000 0.958 682 S HN 0.179 nan 8.310 nan 0.000 0.489 683 Q N 2.667 122.460 119.800 -0.012 0.000 2.077 683 Q HA -0.229 4.111 4.340 -0.000 0.000 0.206 683 Q C 1.947 178.010 176.000 0.104 0.000 0.989 683 Q CA 2.096 57.915 55.803 0.027 0.000 0.853 683 Q CB -0.294 28.430 28.738 -0.023 0.000 0.907 683 Q HN 0.589 nan 8.270 nan 0.000 0.418 684 E N -0.471 119.761 120.200 0.052 0.000 2.049 684 E HA -0.216 4.134 4.350 -0.000 0.000 0.198 684 E C 1.733 178.364 176.600 0.053 0.000 1.007 684 E CA 1.654 58.080 56.400 0.044 0.000 0.809 684 E CB -0.660 29.049 29.700 0.017 0.000 0.749 684 E HN 0.417 nan 8.360 nan 0.000 0.450 685 L N -0.212 121.044 121.223 0.055 0.000 2.056 685 L HA -0.001 4.339 4.340 -0.000 0.000 0.207 685 L C 2.233 179.143 176.870 0.067 0.000 1.078 685 L CA 1.905 56.771 54.840 0.043 0.000 0.749 685 L CB -0.824 41.253 42.059 0.030 0.000 0.901 685 L HN 0.344 nan 8.230 nan 0.000 0.433 686 F N 0.666 120.600 119.950 -0.027 0.000 2.095 686 F HA -0.278 4.249 4.527 -0.000 0.000 0.298 686 F C 2.088 177.888 175.800 0.001 0.000 1.104 686 F CA 2.140 60.132 58.000 -0.015 0.000 1.232 686 F CB -0.489 38.490 39.000 -0.035 0.000 0.987 686 F HN 0.202 nan 8.300 nan 0.000 0.475 687 D N 0.500 120.933 120.400 0.055 0.000 2.116 687 D HA -0.202 4.438 4.640 -0.000 0.000 0.193 687 D C 2.158 178.386 176.300 -0.120 0.000 0.998 687 D CA 1.872 55.846 54.000 -0.045 0.000 0.836 687 D CB -0.462 40.374 40.800 0.060 0.000 0.951 687 D HN 0.525 nan 8.370 nan 0.000 0.449 688 E N 0.045 120.200 120.200 -0.075 0.000 2.051 688 E HA -0.114 4.235 4.350 -0.000 0.000 0.192 688 E C 2.389 178.918 176.600 -0.119 0.000 0.991 688 E CA 0.496 56.848 56.400 -0.079 0.000 0.799 688 E CB -0.045 29.624 29.700 -0.051 0.000 0.748 688 E HN 0.306 nan 8.360 nan 0.000 0.449 689 I N 0.653 121.145 120.570 -0.130 0.000 2.127 689 I HA -0.307 3.863 4.170 -0.000 0.000 0.241 689 I C 2.723 178.789 176.117 -0.085 0.000 1.075 689 I CA 1.185 62.430 61.300 -0.092 0.000 1.334 689 I CB -0.269 37.719 38.000 -0.019 0.000 1.040 689 I HN 0.029 nan 8.210 nan 0.000 0.405 690 R N 0.460 120.791 120.500 -0.282 0.000 2.083 690 R HA -0.241 4.099 4.340 -0.000 0.000 0.237 690 R C 2.359 178.621 176.300 -0.063 0.000 1.137 690 R CA 1.894 57.860 56.100 -0.224 0.000 0.951 690 R CB -0.250 29.764 30.300 -0.478 0.000 0.851 690 R HN 0.137 nan 8.270 nan 0.000 0.434 691 M N 0.278 119.824 119.600 -0.091 0.000 2.202 691 M HA -0.127 4.353 4.480 -0.000 0.000 0.262 691 M C 1.730 178.001 176.300 -0.049 0.000 1.063 691 M CA 1.895 57.175 55.300 -0.033 0.000 1.097 691 M CB -0.311 32.266 32.600 -0.039 0.000 1.382 691 M HN 0.136 nan 8.290 nan 0.000 0.413 692 T N -0.690 113.781 114.554 -0.138 0.000 2.701 692 T HA -0.149 4.201 4.350 -0.000 0.000 0.263 692 T C 1.465 175.987 174.700 -0.296 0.000 1.040 692 T CA 1.749 63.690 62.100 -0.265 0.000 1.147 692 T CB -0.568 68.035 68.868 -0.442 0.000 0.865 692 T HN 0.380 nan 8.240 nan 0.000 0.426 693 Y N 0.833 121.111 120.300 -0.037 0.000 2.421 693 Y HA 0.117 4.667 4.550 -0.000 0.000 0.292 693 Y C 2.096 178.014 175.900 0.030 0.000 1.136 693 Y CA -0.059 58.028 58.100 -0.021 0.000 1.255 693 Y CB -0.768 37.664 38.460 -0.047 0.000 0.991 693 Y HN 0.212 nan 8.280 nan 0.000 0.552 694 I N 0.067 120.747 120.570 0.185 0.000 2.142 694 I HA -0.320 3.850 4.170 -0.000 0.000 0.240 694 I C 2.224 178.462 176.117 0.202 0.000 1.078 694 I CA 1.506 62.958 61.300 0.254 0.000 1.343 694 I CB -0.341 37.859 38.000 0.333 0.000 1.046 694 I HN 0.080 nan 8.210 nan 0.000 0.405 695 K N 0.199 120.645 120.400 0.076 0.000 2.103 695 K HA -0.262 4.058 4.320 -0.000 0.000 0.207 695 K C 2.087 178.679 176.600 -0.013 0.000 1.048 695 K CA 1.617 57.898 56.287 -0.010 0.000 0.930 695 K CB -0.146 32.323 32.500 -0.051 0.000 0.716 695 K HN 0.140 nan 8.250 nan 0.000 0.444 696 E N 1.160 121.361 120.200 0.001 0.000 2.047 696 E HA -0.168 4.182 4.350 -0.000 0.000 0.191 696 E C 1.790 178.420 176.600 0.050 0.000 0.987 696 E CA 0.749 57.156 56.400 0.012 0.000 0.799 696 E CB -0.235 29.486 29.700 0.035 0.000 0.752 696 E HN 0.128 nan 8.360 nan 0.000 0.449 697 L N 0.189 121.471 121.223 0.099 0.000 1.990 697 L HA -0.103 4.237 4.340 -0.000 0.000 0.213 697 L C 2.180 179.126 176.870 0.126 0.000 1.072 697 L CA 2.681 57.580 54.840 0.099 0.000 0.755 697 L CB -1.244 40.869 42.059 0.091 0.000 0.889 697 L HN 0.235 nan 8.230 nan 0.000 0.432 698 G N -0.761 108.136 108.800 0.162 0.000 2.513 698 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.219 698 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.219 698 G C 1.709 176.545 174.900 -0.106 0.000 1.160 698 G CA 1.180 46.242 45.100 -0.063 0.000 0.767 698 G HN 0.474 nan 8.290 nan 0.000 0.571 699 K N 0.499 120.857 120.400 -0.070 0.000 2.057 699 K HA 0.034 4.354 4.320 -0.000 0.000 0.207 699 K C 2.972 179.552 176.600 -0.032 0.000 1.049 699 K CA 1.044 57.295 56.287 -0.060 0.000 0.931 699 K CB -0.266 32.208 32.500 -0.043 0.000 0.714 699 K HN 0.281 nan 8.250 nan 0.000 0.440 700 A N 1.332 124.148 122.820 -0.007 0.000 1.940 700 A HA -0.166 4.154 4.320 -0.000 0.000 0.219 700 A C 2.098 179.687 177.584 0.009 0.000 1.176 700 A CA 1.356 53.398 52.037 0.008 0.000 0.631 700 A CB -0.634 18.375 19.000 0.015 0.000 0.814 700 A HN 0.200 nan 8.150 nan 0.000 0.446 701 I N -0.517 120.056 120.570 0.004 0.000 2.179 701 I HA -0.225 3.945 4.170 -0.000 0.000 0.242 701 I C 2.343 178.443 176.117 -0.028 0.000 1.088 701 I CA 1.203 62.502 61.300 -0.001 0.000 1.357 701 I CB -0.421 37.583 38.000 0.006 0.000 1.051 701 I HN 0.158 nan 8.210 nan 0.000 0.409 702 V N 1.310 121.189 119.914 -0.060 0.000 2.295 702 V HA -0.312 3.808 4.120 -0.000 0.000 0.246 702 V C 2.834 178.914 176.094 -0.024 0.000 1.049 702 V CA 2.558 64.823 62.300 -0.059 0.000 1.024 702 V CB -1.151 30.624 31.823 -0.081 0.000 0.648 702 V HN 0.565 nan 8.190 nan 0.000 0.447 703 K N 0.239 120.631 120.400 -0.013 0.000 2.555 703 K HA 0.013 4.333 4.320 -0.000 0.000 0.193 703 K C 1.313 177.924 176.600 0.018 0.000 1.032 703 K CA 0.691 56.980 56.287 0.004 0.000 1.004 703 K CB -0.537 31.968 32.500 0.008 0.000 0.804 703 K HN 0.571 nan 8.250 nan 0.000 0.496 711 N N -0.483 118.261 118.700 0.072 0.000 2.173 711 N HA -0.059 4.681 4.740 -0.000 0.000 0.184 711 N C 1.424 176.909 175.510 -0.042 0.000 1.025 711 N CA 1.499 54.536 53.050 -0.022 0.000 0.852 711 N CB -0.079 38.334 38.487 -0.122 0.000 0.998 711 N HN 0.684 nan 8.380 nan 0.000 0.427 712 W N 2.242 123.597 121.300 0.092 0.000 2.388 712 W HA 0.001 4.661 4.660 0.000 0.000 0.294 712 W C 2.651 179.295 176.519 0.209 0.000 1.212 712 W CA 0.511 57.942 57.345 0.143 0.000 1.271 712 W CB -0.418 29.090 29.460 0.080 0.000 1.126 712 W HN 0.191 nan 8.180 nan 0.000 0.535 713 Q N 0.949 120.954 119.800 0.341 0.000 2.096 713 Q HA -0.277 4.063 4.340 -0.000 0.000 0.204 713 Q C 2.349 178.501 176.000 0.254 0.000 0.982 713 Q CA 1.892 57.845 55.803 0.250 0.000 0.850 713 Q CB -0.279 28.549 28.738 0.150 0.000 0.901 713 Q HN 0.272 nan 8.270 nan 0.000 0.422 714 R N -0.726 119.885 120.500 0.185 0.000 2.092 714 R HA -0.142 4.198 4.340 -0.000 0.000 0.231 714 R C 2.129 178.510 176.300 0.135 0.000 1.119 714 R CA 1.295 57.471 56.100 0.127 0.000 0.970 714 R CB -0.399 29.947 30.300 0.077 0.000 0.864 714 R HN 0.317 nan 8.270 nan 0.000 0.440 715 F N 0.360 120.322 119.950 0.021 0.000 2.126 715 F HA -0.271 4.256 4.527 -0.000 0.000 0.299 715 F C 1.963 177.816 175.800 0.089 0.000 1.096 715 F CA 1.817 59.809 58.000 -0.013 0.000 1.255 715 F CB -0.602 38.331 39.000 -0.112 0.000 0.997 715 F HN 0.101 nan 8.300 nan 0.000 0.479 716 Y N 1.042 121.448 120.300 0.177 0.000 2.128 716 Y HA -0.290 4.260 4.550 -0.000 0.000 0.284 716 Y C 2.565 178.436 175.900 -0.049 0.000 1.154 716 Y CA 2.330 60.491 58.100 0.102 0.000 1.149 716 Y CB -0.803 37.741 38.460 0.140 0.000 0.976 716 Y HN 0.184 nan 8.280 nan 0.000 0.505 717 Q N -0.127 119.698 119.800 0.043 0.000 2.096 717 Q HA -0.201 4.139 4.340 -0.000 0.000 0.204 717 Q C 2.285 178.184 176.000 -0.168 0.000 0.982 717 Q CA 2.065 57.829 55.803 -0.065 0.000 0.850 717 Q CB -0.229 28.540 28.738 0.050 0.000 0.901 717 Q HN 0.541 nan 8.270 nan 0.000 0.422 718 L N -0.021 121.089 121.223 -0.188 0.000 2.179 718 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 718 L C 2.574 179.226 176.870 -0.363 0.000 1.096 718 L CA 1.366 56.073 54.840 -0.222 0.000 0.779 718 L CB -0.628 41.314 42.059 -0.196 0.000 0.922 718 L HN 0.394 nan 8.230 nan 0.000 0.443 719 T N -3.076 111.149 114.554 -0.549 0.000 2.942 719 T HA -0.159 4.191 4.350 -0.000 0.000 0.265 719 T C 1.855 176.378 174.700 -0.296 0.000 1.062 719 T CA 0.731 62.387 62.100 -0.740 0.000 1.139 719 T CB -0.089 68.120 68.868 -1.099 0.000 0.883 719 T HN -0.021 nan 8.240 nan 0.000 0.468 720 K N 0.837 121.076 120.400 -0.270 0.000 2.097 720 K HA 0.066 4.386 4.320 -0.000 0.000 0.206 720 K C 2.013 178.565 176.600 -0.080 0.000 1.049 720 K CA 0.776 56.932 56.287 -0.218 0.000 0.933 720 K CB -0.736 31.462 32.500 -0.503 0.000 0.717 720 K HN 0.342 nan 8.250 nan 0.000 0.442 721 L N 0.473 121.638 121.223 -0.096 0.000 2.005 721 L HA -0.046 4.294 4.340 -0.000 0.000 0.207 721 L C 1.759 178.625 176.870 -0.006 0.000 1.072 721 L CA 1.574 56.407 54.840 -0.012 0.000 0.744 721 L CB -0.573 41.481 42.059 -0.008 0.000 0.895 721 L HN 0.217 nan 8.230 nan 0.000 0.433 722 L N -0.292 120.873 121.223 -0.097 0.000 2.021 722 L HA -0.300 4.040 4.340 -0.000 0.000 0.215 722 L C 2.306 179.159 176.870 -0.029 0.000 1.074 722 L CA 1.675 56.443 54.840 -0.120 0.000 0.760 722 L CB -0.940 41.025 42.059 -0.157 0.000 0.889 722 L HN 0.315 nan 8.230 nan 0.000 0.433 723 D N -0.467 119.984 120.400 0.085 0.000 2.123 723 D HA -0.175 4.465 4.640 -0.000 0.000 0.196 723 D C 2.346 178.736 176.300 0.149 0.000 0.992 723 D CA 1.700 55.809 54.000 0.181 0.000 0.833 723 D CB -0.124 40.826 40.800 0.250 0.000 0.954 723 D HN 0.360 nan 8.370 nan 0.000 0.455 724 S N -0.743 115.026 115.700 0.115 0.000 2.561 724 S HA -0.040 4.430 4.470 -0.000 0.000 0.225 724 S C 1.792 176.461 174.600 0.114 0.000 0.977 724 S CA 0.204 58.482 58.200 0.130 0.000 0.926 724 S CB -0.120 63.185 63.200 0.176 0.000 0.769 724 S HN 0.024 nan 8.310 nan 0.000 0.533 725 M N 1.680 121.320 119.600 0.066 0.000 2.279 725 M HA -0.024 4.456 4.480 -0.000 0.000 0.264 725 M C 1.887 178.193 176.300 0.010 0.000 1.062 725 M CA 1.258 56.580 55.300 0.037 0.000 1.099 725 M CB -1.523 31.098 32.600 0.034 0.000 1.394 725 M HN 0.455 nan 8.290 nan 0.000 0.426 726 H N -0.214 118.985 119.070 0.215 0.000 2.290 726 H HA -0.178 4.378 4.556 -0.000 0.000 0.298 726 H C 2.041 177.367 175.328 -0.003 0.000 1.087 726 H CA 1.967 58.134 56.048 0.198 0.000 1.291 726 H CB -0.485 29.390 29.762 0.189 0.000 1.369 726 H HN 0.517 nan 8.280 nan 0.000 0.492 727 E N 0.696 120.964 120.200 0.112 0.000 2.058 727 E HA -0.128 4.222 4.350 -0.000 0.000 0.194 727 E C 2.369 178.892 176.600 -0.128 0.000 0.997 727 E CA 1.350 57.738 56.400 -0.019 0.000 0.801 727 E CB 0.094 29.772 29.700 -0.037 0.000 0.746 727 E HN 0.098 nan 8.360 nan 0.000 0.450 728 V N 0.558 120.397 119.914 -0.125 0.000 2.255 728 V HA -0.277 3.842 4.120 -0.000 0.000 0.247 728 V C 2.452 178.379 176.094 -0.278 0.000 1.051 728 V CA 1.695 63.896 62.300 -0.165 0.000 1.018 728 V CB -0.447 31.355 31.823 -0.034 0.000 0.641 728 V HN 0.239 nan 8.190 nan 0.000 0.445 729 V N -0.300 119.397 119.914 -0.362 0.000 2.407 729 V HA -0.270 3.850 4.120 -0.000 0.000 0.248 729 V C 2.460 178.294 176.094 -0.433 0.000 1.055 729 V CA 2.187 64.165 62.300 -0.537 0.000 1.049 729 V CB -0.562 30.614 31.823 -1.077 0.000 0.662 729 V HN 0.661 nan 8.190 nan 0.000 0.455 730 E N 0.324 120.347 120.200 -0.297 0.000 2.058 730 E HA -0.271 4.079 4.350 -0.000 0.000 0.194 730 E C 2.124 178.536 176.600 -0.313 0.000 0.997 730 E CA 1.593 57.843 56.400 -0.250 0.000 0.801 730 E CB -0.084 29.542 29.700 -0.124 0.000 0.746 730 E HN 0.587 nan 8.360 nan 0.000 0.450 731 N N 0.581 119.071 118.700 -0.349 0.000 2.043 731 N HA -0.170 4.570 4.740 -0.000 0.000 0.193 731 N C 2.113 177.387 175.510 -0.392 0.000 1.037 731 N CA 1.088 53.870 53.050 -0.446 0.000 0.851 731 N CB -0.394 37.585 38.487 -0.847 0.000 1.027 731 N HN 0.231 nan 8.380 nan 0.000 0.422 732 L N 0.710 121.701 121.223 -0.386 0.000 2.083 732 L HA -0.088 4.252 4.340 -0.000 0.000 0.209 732 L C 2.313 178.994 176.870 -0.314 0.000 1.083 732 L CA 0.713 55.389 54.840 -0.272 0.000 0.752 732 L CB -0.389 41.518 42.059 -0.253 0.000 0.899 732 L HN 0.129 nan 8.230 nan 0.000 0.433 733 L N -0.475 120.441 121.223 -0.512 0.000 2.156 733 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 733 L C 2.377 178.739 176.870 -0.848 0.000 1.095 733 L CA 0.684 55.003 54.840 -0.870 0.000 0.770 733 L CB -0.561 40.826 42.059 -1.120 0.000 0.914 733 L HN 0.355 nan 8.230 nan 0.000 0.439 734 N N -0.219 118.199 118.700 -0.471 0.000 2.069 734 N HA -0.264 4.476 4.740 -0.000 0.000 0.191 734 N C 1.775 177.240 175.510 -0.075 0.000 1.031 734 N CA 1.568 54.476 53.050 -0.236 0.000 0.852 734 N CB -0.452 37.954 38.487 -0.134 0.000 1.018 734 N HN 0.296 nan 8.380 nan 0.000 0.423 735 Y N 0.979 121.194 120.300 -0.141 0.000 2.314 735 Y HA -0.126 4.423 4.550 -0.000 0.000 0.293 735 Y C 2.711 178.638 175.900 0.045 0.000 1.129 735 Y CA 0.788 58.872 58.100 -0.027 0.000 1.201 735 Y CB -0.581 37.869 38.460 -0.016 0.000 0.999 735 Y HN 0.158 nan 8.280 nan 0.000 0.541 736 C N -0.181 119.145 119.300 0.044 0.000 2.432 736 C HA -0.195 4.265 4.460 -0.000 0.000 0.277 736 C C 2.623 177.739 174.990 0.209 0.000 1.249 736 C CA 1.254 60.351 59.018 0.132 0.000 1.725 736 C CB -1.794 25.973 27.740 0.045 0.000 2.028 736 C HN 0.553 nan 8.230 nan 0.000 0.477 737 F N 0.991 120.932 119.950 -0.015 0.000 2.146 737 F HA -0.029 4.498 4.527 -0.000 0.000 0.298 737 F C 2.589 178.393 175.800 0.005 0.000 1.096 737 F CA 1.551 59.535 58.000 -0.026 0.000 1.275 737 F CB -1.634 37.324 39.000 -0.070 0.000 1.008 737 F HN 0.415 nan 8.300 nan 0.000 0.480 738 Q N -0.038 119.842 119.800 0.134 0.000 2.084 738 Q HA -0.171 4.169 4.340 -0.000 0.000 0.202 738 Q C 1.925 177.901 176.000 -0.039 0.000 0.978 738 Q CA 2.311 58.124 55.803 0.018 0.000 0.844 738 Q CB -0.070 28.638 28.738 -0.050 0.000 0.898 738 Q HN 0.345 nan 8.270 nan 0.000 0.426 739 T N 0.430 114.926 114.554 -0.096 0.000 2.737 739 T HA -0.132 4.217 4.350 -0.000 0.000 0.265 739 T C 1.290 176.089 174.700 0.165 0.000 1.038 739 T CA 1.115 63.201 62.100 -0.024 0.000 1.144 739 T CB -0.503 68.356 68.868 -0.016 0.000 0.866 739 T HN 0.329 nan 8.240 nan 0.000 0.434 740 F N 1.788 121.737 119.950 -0.002 0.000 2.115 740 F HA -0.105 4.422 4.527 -0.000 0.000 0.300 740 F C 1.817 177.555 175.800 -0.105 0.000 1.092 740 F CA 1.259 59.122 58.000 -0.229 0.000 1.245 740 F CB -0.460 38.233 39.000 -0.512 0.000 0.995 740 F HN 0.060 nan 8.300 nan 0.000 0.481 741 L N -0.705 120.496 121.223 -0.037 0.000 2.313 741 L HA -0.055 4.285 4.340 -0.000 0.000 0.214 741 L C 0.526 177.335 176.870 -0.102 0.000 1.119 741 L CA 0.317 55.091 54.840 -0.111 0.000 0.809 741 L CB -0.588 41.471 42.059 -0.000 0.000 0.933 741 L HN -0.029 nan 8.230 nan 0.000 0.449 742 D N 0.985 121.351 120.400 -0.058 0.000 2.383 742 D HA 0.084 4.724 4.640 -0.000 0.000 0.252 742 D C 0.978 177.248 176.300 -0.051 0.000 1.166 742 D CA 0.426 54.402 54.000 -0.041 0.000 0.879 742 D CB 1.626 42.412 40.800 -0.024 0.000 1.164 742 D HN 0.035 nan 8.370 nan 0.000 0.462 743 K N 1.942 122.314 120.400 -0.047 0.000 2.186 743 K HA -0.077 4.243 4.320 -0.000 0.000 0.202 743 K C 1.901 178.488 176.600 -0.022 0.000 1.052 743 K CA 1.619 57.879 56.287 -0.045 0.000 0.965 743 K CB -1.201 31.273 32.500 -0.044 0.000 0.746 743 K HN 0.683 nan 8.250 nan 0.000 0.457 744 T N -1.433 113.114 114.554 -0.012 0.000 3.035 744 T HA 0.154 4.504 4.350 -0.000 0.000 0.268 744 T C 0.987 175.692 174.700 0.008 0.000 1.109 744 T CA 0.341 62.441 62.100 -0.001 0.000 1.119 744 T CB -0.455 68.415 68.868 0.004 0.000 0.900 744 T HN 0.372 nan 8.240 nan 0.000 0.503 745 M N 2.053 121.659 119.600 0.011 0.000 2.144 745 M HA 0.496 4.975 4.480 -0.000 0.000 0.356 745 M C 0.842 177.158 176.300 0.027 0.000 1.217 745 M CA -0.267 55.047 55.300 0.024 0.000 1.087 745 M CB 1.446 34.065 32.600 0.032 0.000 1.609 745 M HN 0.284 nan 8.290 nan 0.000 0.467 746 S N 5.064 120.778 115.700 0.023 0.000 2.849 746 S HA 0.310 4.780 4.470 -0.000 0.000 0.244 746 S C 0.247 174.860 174.600 0.021 0.000 1.297 746 S CA -0.299 57.913 58.200 0.021 0.000 1.241 746 S CB -0.443 62.764 63.200 0.013 0.000 0.958 746 S HN 0.508 nan 8.310 nan 0.000 0.489 747 I N 2.199 122.790 120.570 0.035 0.000 2.337 747 I HA 0.281 4.451 4.170 -0.000 0.000 0.291 747 I C -0.060 176.053 176.117 -0.007 0.000 1.046 747 I CA -0.400 60.891 61.300 -0.015 0.000 1.324 747 I CB 0.775 38.759 38.000 -0.027 0.000 1.409 747 I HN 0.274 nan 8.210 nan 0.000 0.494 748 E N 5.449 125.605 120.200 -0.073 0.000 2.266 748 E HA 0.488 4.838 4.350 -0.000 0.000 0.277 748 E C -1.206 175.318 176.600 -0.127 0.000 1.018 748 E CA -0.078 56.327 56.400 0.007 0.000 0.840 748 E CB 1.118 30.830 29.700 0.020 0.000 1.082 748 E HN 0.212 nan 8.360 nan 0.000 0.395 749 F N 3.317 123.343 119.950 0.126 0.000 2.520 749 F HA 0.400 4.927 4.527 0.000 0.000 0.322 749 F C -1.831 174.029 175.800 0.100 0.000 1.103 749 F CA -2.262 55.822 58.000 0.140 0.000 0.926 749 F CB 1.463 40.608 39.000 0.243 0.000 1.154 749 F HN 0.318 nan 8.300 nan 0.000 0.453 750 P HA 0.161 nan 4.420 nan 0.000 0.274 750 P C 0.057 177.433 177.300 0.127 0.000 1.231 750 P CA -0.154 63.029 63.100 0.139 0.000 0.790 750 P CB 1.157 32.911 31.700 0.091 0.000 0.951 751 E N 0.418 120.671 120.200 0.088 0.000 2.118 751 E HA -0.222 4.128 4.350 -0.000 0.000 0.195 751 E C 1.716 178.321 176.600 0.010 0.000 0.992 751 E CA 1.258 57.693 56.400 0.059 0.000 0.804 751 E CB -0.329 29.399 29.700 0.047 0.000 0.741 751 E HN 0.314 nan 8.360 nan 0.000 0.458 752 M N 0.479 120.079 119.600 0.000 0.000 2.106 752 M HA -0.184 4.295 4.480 -0.000 0.000 0.259 752 M C 1.800 178.023 176.300 -0.129 0.000 1.068 752 M CA 1.619 56.893 55.300 -0.044 0.000 1.100 752 M CB -0.196 32.390 32.600 -0.023 0.000 1.351 752 M HN 0.100 nan 8.290 nan 0.000 0.404 753 L N -1.264 119.885 121.223 -0.123 0.000 2.095 753 L HA -0.070 4.270 4.340 -0.000 0.000 0.204 753 L C 2.420 179.117 176.870 -0.288 0.000 1.080 753 L CA 0.969 55.655 54.840 -0.256 0.000 0.759 753 L CB -1.029 40.986 42.059 -0.075 0.000 0.914 753 L HN 0.379 nan 8.230 nan 0.000 0.439 754 A N 0.358 123.087 122.820 -0.152 0.000 1.933 754 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 754 A C 2.362 179.822 177.584 -0.206 0.000 1.175 754 A CA 1.984 53.898 52.037 -0.206 0.000 0.628 754 A CB -0.688 18.385 19.000 0.123 0.000 0.814 754 A HN 0.464 nan 8.150 nan 0.000 0.444 755 E N 0.199 120.321 120.200 -0.129 0.000 2.047 755 E HA -0.079 4.271 4.350 -0.000 0.000 0.191 755 E C 1.845 178.360 176.600 -0.142 0.000 0.987 755 E CA 1.254 57.595 56.400 -0.098 0.000 0.799 755 E CB -0.804 28.861 29.700 -0.058 0.000 0.752 755 E HN 0.696 nan 8.360 nan 0.000 0.449 756 I N 0.158 120.603 120.570 -0.208 0.000 2.142 756 I HA -0.213 3.957 4.170 -0.000 0.000 0.240 756 I C 2.768 178.776 176.117 -0.181 0.000 1.078 756 I CA 1.518 62.691 61.300 -0.211 0.000 1.343 756 I CB -0.311 37.422 38.000 -0.445 0.000 1.046 756 I HN 0.228 nan 8.210 nan 0.000 0.405 757 I N 0.297 120.675 120.570 -0.319 0.000 2.163 757 I HA -0.321 3.849 4.170 -0.000 0.000 0.243 757 I C 2.611 178.449 176.117 -0.465 0.000 1.085 757 I CA 1.727 62.776 61.300 -0.419 0.000 1.347 757 I CB -0.668 36.853 38.000 -0.798 0.000 1.044 757 I HN 0.260 nan 8.210 nan 0.000 0.408 758 T N 0.354 114.690 114.554 -0.362 0.000 2.684 758 T HA -0.245 4.105 4.350 -0.000 0.000 0.267 758 T C 1.826 176.458 174.700 -0.114 0.000 1.036 758 T CA 1.810 63.816 62.100 -0.158 0.000 1.148 758 T CB -0.484 68.363 68.868 -0.036 0.000 0.863 758 T HN 0.402 nan 8.240 nan 0.000 0.436 759 N N 0.236 118.887 118.700 -0.082 0.000 2.289 759 N HA -0.119 4.621 4.740 -0.000 0.000 0.184 759 N C 1.645 177.156 175.510 0.001 0.000 1.016 759 N CA 0.880 53.916 53.050 -0.023 0.000 0.872 759 N CB 0.078 38.569 38.487 0.007 0.000 0.973 759 N HN 0.387 nan 8.380 nan 0.000 0.433 760 Q N 0.047 119.839 119.800 -0.013 0.000 2.396 760 Q HA 0.104 4.443 4.340 -0.000 0.000 0.209 760 Q C 2.101 178.136 176.000 0.057 0.000 0.906 760 Q CA -0.236 55.620 55.803 0.087 0.000 0.927 760 Q CB 0.297 29.219 28.738 0.306 0.000 1.069 760 Q HN 0.388 nan 8.270 nan 0.000 0.523 761 I N 1.774 122.223 120.570 -0.202 0.000 2.113 761 I HA -0.246 3.924 4.170 -0.000 0.000 0.242 761 I C -0.549 175.568 176.117 -0.001 0.000 1.064 761 I CA 1.747 62.907 61.300 -0.234 0.000 1.320 761 I CB -2.349 35.486 38.000 -0.275 0.000 1.028 761 I HN 0.084 nan 8.210 nan 0.000 0.406 762 P HA -0.139 nan 4.420 nan 0.000 0.218 762 P C 1.483 178.790 177.300 0.011 0.000 1.149 762 P CA 1.486 64.590 63.100 0.008 0.000 0.817 762 P CB -0.102 31.596 31.700 -0.004 0.000 0.785 763 K N -1.802 118.586 120.400 -0.020 0.000 2.365 763 K HA -0.072 4.248 4.320 -0.000 0.000 0.199 763 K C 1.513 177.964 176.600 -0.250 0.000 1.045 763 K CA 1.038 57.244 56.287 -0.136 0.000 0.962 763 K CB -0.345 32.035 32.500 -0.200 0.000 0.759 763 K HN 0.280 nan 8.250 nan 0.000 0.469 764 Y N -0.018 120.271 120.300 -0.018 0.000 2.517 764 Y HA 0.068 4.618 4.550 -0.000 0.000 0.281 764 Y C 2.709 178.619 175.900 0.016 0.000 1.125 764 Y CA 0.851 58.960 58.100 0.015 0.000 1.283 764 Y CB -0.030 38.487 38.460 0.095 0.000 1.042 764 Y HN 0.120 nan 8.280 nan 0.000 0.547 765 S N 0.293 116.073 115.700 0.133 0.000 2.458 765 S HA -0.054 4.416 4.470 -0.000 0.000 0.223 765 S C 1.736 176.360 174.600 0.039 0.000 1.019 765 S CA 1.088 59.334 58.200 0.078 0.000 0.937 765 S CB -0.937 62.295 63.200 0.055 0.000 0.788 765 S HN 0.482 nan 8.310 nan 0.000 0.511 766 N N 0.353 119.064 118.700 0.017 0.000 2.254 766 N HA 0.419 5.159 4.740 -0.000 0.000 0.190 766 N C 1.397 176.901 175.510 -0.011 0.000 1.107 766 N CA 0.664 53.714 53.050 0.001 0.000 0.869 766 N CB -0.353 38.131 38.487 -0.006 0.000 0.983 766 N HN 1.319 nan 8.380 nan 0.000 0.487 767 G N -1.501 107.286 108.800 -0.021 0.000 2.273 767 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.280 767 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.280 767 G C 0.659 175.522 174.900 -0.060 0.000 1.047 767 G CA 0.961 46.038 45.100 -0.040 0.000 0.869 767 G HN 1.385 nan 8.290 nan 0.000 0.502 768 N N -0.419 118.235 118.700 -0.077 0.000 2.413 768 N HA 0.553 5.293 4.740 -0.000 0.000 0.207 768 N C 0.668 176.162 175.510 -0.026 0.000 1.206 768 N CA 0.884 53.910 53.050 -0.042 0.000 0.832 768 N CB 0.030 38.508 38.487 -0.015 0.000 1.037 768 N HN 0.653 nan 8.380 nan 0.000 0.467 769 I N 0.069 120.579 120.570 -0.099 0.000 2.354 769 I HA 0.247 4.417 4.170 -0.000 0.000 0.292 769 I C -0.068 176.031 176.117 -0.030 0.000 0.989 769 I CA -0.874 60.388 61.300 -0.064 0.000 1.188 769 I CB 2.059 39.844 38.000 -0.358 0.000 1.342 769 I HN 0.124 nan 8.210 nan 0.000 0.457 770 K N 6.948 127.360 120.400 0.021 0.000 2.293 770 K HA 0.374 4.693 4.320 -0.000 0.000 0.267 770 K C -0.772 175.806 176.600 -0.035 0.000 1.010 770 K CA -0.664 55.609 56.287 -0.024 0.000 0.875 770 K CB 0.866 33.349 32.500 -0.029 0.000 1.106 770 K HN 0.433 nan 8.250 nan 0.000 0.450 771 K N 4.774 125.105 120.400 -0.114 0.000 2.285 771 K HA 0.208 4.528 4.320 -0.000 0.000 0.286 771 K C -0.456 176.052 176.600 -0.153 0.000 1.072 771 K CA -0.328 55.812 56.287 -0.244 0.000 0.913 771 K CB 0.723 32.839 32.500 -0.640 0.000 1.067 771 K HN 0.480 nan 8.250 nan 0.000 0.479 772 L N 5.307 126.515 121.223 -0.025 0.000 2.360 772 L HA 0.266 4.606 4.340 -0.000 0.000 0.276 772 L C -0.174 176.686 176.870 -0.016 0.000 1.121 772 L CA -0.228 54.590 54.840 -0.036 0.000 0.845 772 L CB 0.119 42.159 42.059 -0.032 0.000 1.143 772 L HN 0.405 nan 8.230 nan 0.000 0.452 773 L N 2.440 123.603 121.223 -0.099 0.000 2.354 773 L HA 0.367 4.707 4.340 -0.000 0.000 0.269 773 L C 0.122 176.853 176.870 -0.232 0.000 1.005 773 L CA -0.506 54.307 54.840 -0.045 0.000 0.819 773 L CB 2.178 44.263 42.059 0.043 0.000 1.311 773 L HN 0.461 nan 8.230 nan 0.000 0.423 774 F N -0.608 119.268 119.950 -0.124 0.000 2.473 774 F HA 0.090 4.617 4.527 -0.000 0.000 0.294 774 F C 0.838 176.266 175.800 -0.621 0.000 1.103 774 F CA 0.295 58.064 58.000 -0.385 0.000 1.442 774 F CB 0.256 38.922 39.000 -0.557 0.000 1.097 774 F HN 0.350 nan 8.300 nan 0.000 0.547 775 H N 0.320 119.514 119.070 0.207 0.000 2.689 775 H HA 0.331 4.887 4.556 -0.000 0.000 0.346 775 H C -0.410 174.986 175.328 0.113 0.000 1.037 775 H CA -0.811 55.331 56.048 0.156 0.000 1.234 775 H CB 1.264 31.103 29.762 0.130 0.000 1.572 775 H HN -0.056 nan 8.280 nan 0.000 0.524 776 Q N 0.000 119.914 119.800 0.190 0.000 2.315 776 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 776 Q CA 0.000 55.876 55.803 0.122 0.000 1.022 776 Q CB 0.000 28.790 28.738 0.086 0.000 1.108 776 Q HN 0.000 nan 8.270 nan 0.000 0.481