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 3k23_1_A DATA FIRST_RESID 525 DATA SEQUENCE LPQLTPTLVS LLEVIEPEVL YAGYDXSVPD STWRIMTTLN MLGGRQVIAA DATA SEQUENCE VKWAKAIPGF RNLHLDDQMT LLQYSWMYLM AFALGWRSYR QSSANLLCFA DATA SEQUENCE PDLIINEQXX XXXGMYDQCK HMLYVSSELH RLQVSYEEYL CMKTLLLLSS DATA SEQUENCE VPKDGLKSQE LFDEIRMTYI KELGKAIVKR EGNSSQNWQR FYQLTKLLDS DATA SEQUENCE MHEVVENLLN YCFQTFLDKX MSIEFPEMLA EIITNQIPKY SNGNIKKLLF DATA SEQUENCE HQ 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 0.008 0.000 1.165 525 L CA 0.000 54.845 54.840 0.009 0.000 0.813 525 L CB 0.000 42.063 42.059 0.007 0.000 0.961 526 P HA 0.241 nan 4.420 nan 0.000 0.253 526 P C 1.154 178.459 177.300 0.009 0.000 1.260 526 P CA 1.251 64.356 63.100 0.007 0.000 0.800 526 P CB -0.022 31.682 31.700 0.006 0.000 1.162 527 Q N 0.324 120.131 119.800 0.012 0.000 2.297 527 Q HA -0.048 4.292 4.340 -0.001 0.000 0.204 527 Q C 1.983 177.992 176.000 0.014 0.000 0.962 527 Q CA 0.951 56.762 55.803 0.015 0.000 0.879 527 Q CB -1.447 27.301 28.738 0.018 0.000 0.947 527 Q HN 0.286 nan 8.270 nan 0.000 0.462 528 L N 0.730 121.961 121.223 0.012 0.000 2.013 528 L HA -0.107 4.233 4.340 -0.001 0.000 0.212 528 L C 1.080 177.955 176.870 0.009 0.000 1.073 528 L CA 1.226 56.073 54.840 0.011 0.000 0.753 528 L CB -0.857 41.208 42.059 0.009 0.000 0.890 528 L HN 0.310 nan 8.230 nan 0.000 0.432 529 T N 2.696 117.254 114.554 0.007 0.000 2.759 529 T HA 0.115 4.465 4.350 -0.001 0.000 0.273 529 T C -2.037 172.665 174.700 0.003 0.000 0.938 529 T CA -0.811 61.291 62.100 0.003 0.000 1.197 529 T CB 0.059 68.928 68.868 0.001 0.000 0.887 529 T HN 0.145 nan 8.240 nan 0.000 0.540 530 P HA 0.219 nan 4.420 nan 0.000 0.280 530 P C 0.319 177.617 177.300 -0.002 0.000 1.244 530 P CA -0.511 62.592 63.100 0.004 0.000 0.784 530 P CB 0.606 32.310 31.700 0.006 0.000 0.913 531 T N 0.035 114.588 114.554 -0.001 0.000 2.788 531 T HA 0.154 4.503 4.350 -0.001 0.000 0.280 531 T C 1.278 175.971 174.700 -0.013 0.000 0.984 531 T CA -0.658 61.436 62.100 -0.011 0.000 0.972 531 T CB 0.313 69.177 68.868 -0.006 0.000 1.039 531 T HN 0.101 nan 8.240 nan 0.000 0.530 532 L N 0.596 121.801 121.223 -0.029 0.000 2.141 532 L HA 0.066 4.405 4.340 -0.001 0.000 0.209 532 L C 2.601 179.482 176.870 0.018 0.000 1.094 532 L CA 1.169 55.993 54.840 -0.025 0.000 0.763 532 L CB -0.587 41.408 42.059 -0.106 0.000 0.908 532 L HN 0.703 nan 8.230 nan 0.000 0.437 533 V N -1.192 118.728 119.914 0.009 0.000 2.407 533 V HA -0.199 3.920 4.120 -0.001 0.000 0.245 533 V C 2.583 178.678 176.094 0.001 0.000 1.041 533 V CA 1.601 63.907 62.300 0.010 0.000 1.040 533 V CB -0.027 31.798 31.823 0.004 0.000 0.671 533 V HN 0.754 nan 8.190 nan 0.000 0.455 534 S N -0.410 115.296 115.700 0.010 0.000 2.419 534 S HA -0.225 4.245 4.470 -0.001 0.000 0.235 534 S C 1.954 176.566 174.600 0.020 0.000 1.019 534 S CA 2.040 60.252 58.200 0.020 0.000 0.982 534 S CB -0.630 62.585 63.200 0.024 0.000 0.789 534 S HN 0.555 nan 8.310 nan 0.000 0.490 535 L N 0.616 121.849 121.223 0.016 0.000 2.007 535 L HA 0.143 4.483 4.340 -0.001 0.000 0.205 535 L C 2.580 179.460 176.870 0.016 0.000 1.073 535 L CA 1.180 56.030 54.840 0.016 0.000 0.744 535 L CB -0.346 41.721 42.059 0.012 0.000 0.898 535 L HN 0.298 nan 8.230 nan 0.000 0.435 536 L N -0.209 121.024 121.223 0.015 0.000 2.081 536 L HA -0.314 4.026 4.340 -0.001 0.000 0.212 536 L C 2.516 179.389 176.870 0.006 0.000 1.080 536 L CA 1.720 56.568 54.840 0.013 0.000 0.754 536 L CB -0.486 41.577 42.059 0.007 0.000 0.893 536 L HN 0.433 nan 8.230 nan 0.000 0.433 537 E N -0.217 119.967 120.200 -0.026 0.000 2.118 537 E HA -0.213 4.137 4.350 -0.001 0.000 0.195 537 E C 1.873 178.516 176.600 0.072 0.000 0.992 537 E CA 1.755 58.141 56.400 -0.023 0.000 0.804 537 E CB 0.141 29.850 29.700 0.014 0.000 0.741 537 E HN 0.473 nan 8.360 nan 0.000 0.458 538 V N -0.669 119.286 119.914 0.068 0.000 3.649 538 V HA 0.098 4.217 4.120 -0.001 0.000 0.275 538 V C 1.655 177.802 176.094 0.088 0.000 1.281 538 V CA 0.571 62.919 62.300 0.081 0.000 1.143 538 V CB -0.407 31.452 31.823 0.060 0.000 0.892 538 V HN 0.409 nan 8.190 nan 0.000 0.441 539 I N -2.232 118.401 120.570 0.104 0.000 4.018 539 I HA 0.467 4.636 4.170 -0.001 0.000 0.337 539 I C 0.760 177.038 176.117 0.268 0.000 1.327 539 I CA -0.276 61.110 61.300 0.143 0.000 1.100 539 I CB 0.117 38.160 38.000 0.072 0.000 1.025 539 I HN 0.200 nan 8.210 nan 0.000 0.396 540 E N 4.129 124.457 120.200 0.212 0.000 2.480 540 E HA 0.208 4.558 4.350 -0.001 0.000 0.258 540 E C -2.136 174.528 176.600 0.105 0.000 0.984 540 E CA -1.487 55.002 56.400 0.148 0.000 0.930 540 E CB 0.270 30.041 29.700 0.119 0.000 0.936 540 E HN 0.236 nan 8.360 nan 0.000 0.466 541 P HA 0.020 nan 4.420 nan 0.000 0.268 541 P C -0.789 176.539 177.300 0.046 0.000 1.208 541 P CA -0.107 63.016 63.100 0.039 0.000 0.777 541 P CB 0.520 32.206 31.700 -0.022 0.000 0.875 542 E N 1.029 121.265 120.200 0.059 0.000 2.374 542 E HA 0.169 4.518 4.350 -0.001 0.000 0.260 542 E C -0.633 175.991 176.600 0.040 0.000 1.101 542 E CA -0.414 56.027 56.400 0.067 0.000 0.907 542 E CB 0.398 30.149 29.700 0.085 0.000 1.014 542 E HN 0.047 nan 8.360 nan 0.000 0.427 543 V N 4.282 124.211 119.914 0.025 0.000 2.763 543 V HA 0.062 4.182 4.120 -0.001 0.000 0.306 543 V C 0.223 176.236 176.094 -0.134 0.000 1.059 543 V CA 0.374 62.616 62.300 -0.097 0.000 1.138 543 V CB 0.065 31.784 31.823 -0.172 0.000 0.940 543 V HN 0.505 nan 8.190 nan 0.000 0.489 544 L N 4.788 125.860 121.223 -0.251 0.000 2.319 544 L HA 0.608 4.947 4.340 -0.001 0.000 0.267 544 L C -1.352 175.307 176.870 -0.351 0.000 1.011 544 L CA -0.850 53.916 54.840 -0.123 0.000 0.818 544 L CB 1.924 43.978 42.059 -0.008 0.000 1.316 544 L HN 0.483 nan 8.230 nan 0.000 0.432 545 Y N -0.616 119.699 120.300 0.026 0.000 2.376 545 Y HA 0.403 4.953 4.550 -0.001 0.000 0.340 545 Y C 0.809 176.721 175.900 0.021 0.000 0.965 545 Y CA -0.690 57.427 58.100 0.028 0.000 1.078 545 Y CB 2.041 40.518 38.460 0.029 0.000 1.193 545 Y HN 0.653 nan 8.280 nan 0.000 0.452 546 A N 2.552 125.447 122.820 0.124 0.000 2.070 546 A HA 0.204 4.524 4.320 -0.001 0.000 0.220 546 A C 1.572 179.224 177.584 0.113 0.000 1.159 546 A CA 1.072 53.141 52.037 0.054 0.000 0.656 546 A CB -1.219 17.755 19.000 -0.043 0.000 0.800 546 A HN 1.609 nan 8.150 nan 0.000 0.453 547 G N -1.797 107.107 108.800 0.173 0.000 2.438 547 G HA2 -0.169 3.790 3.960 -0.001 0.000 0.272 547 G HA3 -0.169 3.790 3.960 -0.001 0.000 0.272 547 G C -0.441 174.577 174.900 0.196 0.000 0.991 547 G CA 0.443 45.627 45.100 0.140 0.000 1.348 547 G HN 1.533 nan 8.290 nan 0.000 0.483 548 Y N 0.686 120.995 120.300 0.016 0.000 2.237 548 Y HA 0.438 4.988 4.550 -0.001 0.000 0.316 548 Y C -0.637 175.267 175.900 0.006 0.000 1.236 548 Y CA -0.688 57.411 58.100 -0.002 0.000 1.257 548 Y CB 1.128 39.574 38.460 -0.024 0.000 1.272 548 Y HN 0.529 nan 8.280 nan 0.000 0.394 552 V N -0.478 119.412 119.914 -0.040 0.000 3.153 552 V HA 0.340 4.460 4.120 -0.001 0.000 0.248 552 V C -1.441 174.616 176.094 -0.060 0.000 1.789 552 V CA 1.262 63.513 62.300 -0.082 0.000 0.974 552 V CB -0.664 31.119 31.823 -0.065 0.000 0.955 552 V HN 1.426 nan 8.190 nan 0.000 0.371 553 P HA 0.162 nan 4.420 nan 0.000 0.265 553 P C -0.598 176.734 177.300 0.053 0.000 1.187 553 P CA 0.762 63.875 63.100 0.022 0.000 0.766 553 P CB 0.090 31.813 31.700 0.038 0.000 0.820 554 D N 1.186 121.624 120.400 0.064 0.000 2.524 554 D HA 0.290 4.930 4.640 -0.001 0.000 0.222 554 D C 0.543 176.908 176.300 0.109 0.000 1.142 554 D CA 0.469 54.533 54.000 0.107 0.000 0.973 554 D CB 0.515 41.371 40.800 0.092 0.000 1.025 554 D HN 0.522 nan 8.370 nan 0.000 0.519 555 S N -0.120 115.663 115.700 0.138 0.000 2.654 555 S HA 0.517 4.986 4.470 -0.001 0.000 0.283 555 S C 1.523 176.204 174.600 0.135 0.000 1.180 555 S CA -0.193 58.093 58.200 0.143 0.000 1.021 555 S CB 1.712 65.028 63.200 0.194 0.000 1.018 555 S HN 0.381 nan 8.310 nan 0.000 0.532 556 T N 0.461 115.093 114.554 0.131 0.000 2.622 556 T HA -0.156 4.193 4.350 -0.001 0.000 0.266 556 T C 1.433 176.210 174.700 0.128 0.000 1.047 556 T CA 2.010 64.177 62.100 0.112 0.000 1.159 556 T CB -1.239 67.702 68.868 0.123 0.000 0.863 556 T HN 0.882 nan 8.240 nan 0.000 0.422 557 W N 1.475 122.787 121.300 0.021 0.000 2.302 557 W HA -0.182 4.478 4.660 -0.001 0.000 0.320 557 W C 2.641 179.162 176.519 0.004 0.000 1.241 557 W CA 2.176 59.531 57.345 0.017 0.000 1.264 557 W CB -0.139 29.334 29.460 0.023 0.000 1.154 557 W HN 0.244 nan 8.180 nan 0.000 0.483 558 R N -0.136 120.309 120.500 -0.092 0.000 2.090 558 R HA -0.087 4.252 4.340 -0.001 0.000 0.228 558 R C 2.335 178.450 176.300 -0.307 0.000 1.110 558 R CA 1.731 57.593 56.100 -0.396 0.000 0.973 558 R CB -0.535 29.790 30.300 0.041 0.000 0.869 558 R HN 0.299 nan 8.270 nan 0.000 0.440 559 I N 0.495 120.956 120.570 -0.181 0.000 2.179 559 I HA -0.324 3.846 4.170 -0.001 0.000 0.242 559 I C 2.359 178.261 176.117 -0.358 0.000 1.088 559 I CA 1.281 62.397 61.300 -0.307 0.000 1.357 559 I CB -0.162 37.714 38.000 -0.207 0.000 1.051 559 I HN 0.254 nan 8.210 nan 0.000 0.409 560 M N -0.271 119.164 119.600 -0.274 0.000 2.086 560 M HA -0.179 4.301 4.480 -0.001 0.000 0.261 560 M C 2.412 178.477 176.300 -0.393 0.000 1.067 560 M CA 1.882 57.024 55.300 -0.264 0.000 1.116 560 M CB -1.149 31.374 32.600 -0.128 0.000 1.348 560 M HN 0.243 nan 8.290 nan 0.000 0.407 561 T N 0.931 115.172 114.554 -0.523 0.000 2.684 561 T HA -0.143 4.206 4.350 -0.001 0.000 0.267 561 T C 1.905 176.328 174.700 -0.462 0.000 1.036 561 T CA 2.354 64.094 62.100 -0.599 0.000 1.148 561 T CB -0.635 67.664 68.868 -0.947 0.000 0.863 561 T HN 0.612 nan 8.240 nan 0.000 0.436 562 T N 1.770 116.071 114.554 -0.422 0.000 2.684 562 T HA -0.048 4.302 4.350 -0.001 0.000 0.267 562 T C 2.043 176.546 174.700 -0.328 0.000 1.036 562 T CA 1.017 62.918 62.100 -0.332 0.000 1.148 562 T CB -0.903 67.749 68.868 -0.360 0.000 0.863 562 T HN 0.261 nan 8.240 nan 0.000 0.436 563 L N 1.356 122.346 121.223 -0.389 0.000 2.042 563 L HA -0.155 4.184 4.340 -0.001 0.000 0.210 563 L C 2.922 179.631 176.870 -0.268 0.000 1.076 563 L CA 1.493 56.126 54.840 -0.346 0.000 0.749 563 L CB -0.820 40.998 42.059 -0.402 0.000 0.893 563 L HN 0.306 nan 8.230 nan 0.000 0.432 564 N N -0.286 118.189 118.700 -0.374 0.000 2.043 564 N HA -0.195 4.544 4.740 -0.001 0.000 0.193 564 N C 1.780 177.129 175.510 -0.268 0.000 1.037 564 N CA 1.438 54.207 53.050 -0.468 0.000 0.851 564 N CB -0.304 37.607 38.487 -0.960 0.000 1.027 564 N HN 0.195 nan 8.380 nan 0.000 0.422 565 M N 0.330 119.786 119.600 -0.241 0.000 2.149 565 M HA -0.060 4.419 4.480 -0.001 0.000 0.261 565 M C 2.076 178.326 176.300 -0.084 0.000 1.064 565 M CA 0.830 56.050 55.300 -0.134 0.000 1.102 565 M CB -1.167 31.360 32.600 -0.123 0.000 1.369 565 M HN 0.137 nan 8.290 nan 0.000 0.408 566 L N 0.468 121.630 121.223 -0.100 0.000 2.072 566 L HA 0.074 4.413 4.340 -0.001 0.000 0.205 566 L C 2.306 179.170 176.870 -0.011 0.000 1.079 566 L CA 2.053 56.862 54.840 -0.052 0.000 0.752 566 L CB -1.459 40.555 42.059 -0.075 0.000 0.906 566 L HN 0.304 nan 8.230 nan 0.000 0.436 567 G N -0.942 107.853 108.800 -0.009 0.000 2.462 567 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.220 567 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.220 567 G C 1.475 176.404 174.900 0.047 0.000 1.121 567 G CA 0.627 45.764 45.100 0.062 0.000 0.758 567 G HN 0.610 nan 8.290 nan 0.000 0.559 568 G N 0.567 109.368 108.800 0.003 0.000 2.433 568 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.216 568 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.216 568 G C 1.889 176.796 174.900 0.012 0.000 1.186 568 G CA 0.674 45.772 45.100 -0.003 0.000 0.779 568 G HN 0.425 nan 8.290 nan 0.000 0.543 569 R N 0.102 120.611 120.500 0.015 0.000 2.127 569 R HA -0.064 4.276 4.340 -0.001 0.000 0.238 569 R C 2.787 179.108 176.300 0.034 0.000 1.134 569 R CA 1.408 57.523 56.100 0.026 0.000 0.975 569 R CB -0.159 30.158 30.300 0.028 0.000 0.865 569 R HN 0.486 nan 8.270 nan 0.000 0.447 570 Q N -0.174 119.650 119.800 0.040 0.000 2.163 570 Q HA -0.033 4.307 4.340 -0.001 0.000 0.198 570 Q C 2.283 178.320 176.000 0.062 0.000 0.954 570 Q CA 0.959 56.788 55.803 0.044 0.000 0.851 570 Q CB 0.041 28.810 28.738 0.052 0.000 0.928 570 Q HN 0.177 nan 8.270 nan 0.000 0.459 571 V N 1.797 121.759 119.914 0.080 0.000 2.332 571 V HA -0.274 3.846 4.120 -0.001 0.000 0.248 571 V C 2.282 178.414 176.094 0.063 0.000 1.055 571 V CA 1.665 64.016 62.300 0.086 0.000 1.038 571 V CB -0.554 31.282 31.823 0.022 0.000 0.651 571 V HN 0.276 nan 8.190 nan 0.000 0.450 572 I N 0.244 120.840 120.570 0.043 0.000 2.226 572 I HA -0.242 3.927 4.170 -0.001 0.000 0.245 572 I C 2.676 178.829 176.117 0.060 0.000 1.100 572 I CA 1.438 62.764 61.300 0.044 0.000 1.374 572 I CB -0.651 37.370 38.000 0.035 0.000 1.057 572 I HN 0.286 nan 8.210 nan 0.000 0.413 573 A N 0.972 123.826 122.820 0.057 0.000 1.859 573 A HA -0.275 4.045 4.320 -0.001 0.000 0.217 573 A C 2.589 180.234 177.584 0.100 0.000 1.198 573 A CA 2.293 54.368 52.037 0.064 0.000 0.629 573 A CB -1.205 17.815 19.000 0.034 0.000 0.830 573 A HN 0.435 nan 8.150 nan 0.000 0.446 574 A N -0.756 122.116 122.820 0.087 0.000 1.971 574 A HA -0.141 4.179 4.320 -0.001 0.000 0.222 574 A C 2.250 179.981 177.584 0.244 0.000 1.182 574 A CA 2.356 54.484 52.037 0.152 0.000 0.649 574 A CB -1.129 17.947 19.000 0.126 0.000 0.818 574 A HN 0.546 nan 8.150 nan 0.000 0.458 575 V N -0.141 119.855 119.914 0.136 0.000 2.270 575 V HA -0.193 3.926 4.120 -0.001 0.000 0.245 575 V C 3.134 179.250 176.094 0.037 0.000 1.043 575 V CA 2.721 65.066 62.300 0.075 0.000 1.014 575 V CB -1.353 30.513 31.823 0.071 0.000 0.645 575 V HN 0.747 nan 8.190 nan 0.000 0.447 576 K N -0.405 120.039 120.400 0.073 0.000 2.063 576 K HA -0.315 4.005 4.320 -0.001 0.000 0.208 576 K C 1.796 178.427 176.600 0.052 0.000 1.048 576 K CA 2.088 58.409 56.287 0.057 0.000 0.928 576 K CB -1.568 30.977 32.500 0.074 0.000 0.713 576 K HN 0.726 nan 8.250 nan 0.000 0.442 577 W N 0.923 122.166 121.300 -0.096 0.000 2.332 577 W HA -0.161 4.498 4.660 -0.001 0.000 0.321 577 W C 2.465 178.846 176.519 -0.230 0.000 1.219 577 W CA 2.570 59.837 57.345 -0.129 0.000 1.277 577 W CB -0.478 28.913 29.460 -0.114 0.000 1.161 577 W HN 0.407 nan 8.180 nan 0.000 0.476 578 A N 0.684 123.265 122.820 -0.399 0.000 1.884 578 A HA -0.319 4.000 4.320 -0.001 0.000 0.219 578 A C 2.103 179.091 177.584 -0.994 0.000 1.197 578 A CA 2.303 53.692 52.037 -1.079 0.000 0.637 578 A CB -1.220 17.164 19.000 -1.026 0.000 0.827 578 A HN 0.399 nan 8.150 nan 0.000 0.450 579 K N -0.553 119.568 120.400 -0.465 0.000 2.585 579 K HA 0.040 4.360 4.320 -0.001 0.000 0.194 579 K C 1.576 178.110 176.600 -0.110 0.000 1.037 579 K CA 0.735 56.951 56.287 -0.118 0.000 0.964 579 K CB -0.209 32.291 32.500 0.001 0.000 0.787 579 K HN 0.478 nan 8.250 nan 0.000 0.488 580 A N 0.417 123.092 122.820 -0.241 0.000 2.140 580 A HA 0.187 4.507 4.320 -0.001 0.000 0.209 580 A C 0.750 178.196 177.584 -0.229 0.000 1.181 580 A CA -0.262 51.664 52.037 -0.185 0.000 0.824 580 A CB 0.190 19.091 19.000 -0.165 0.000 0.879 580 A HN 0.154 nan 8.150 nan 0.000 0.480 581 I N 2.736 123.062 120.570 -0.408 0.000 2.664 581 I HA 0.080 4.250 4.170 -0.001 0.000 0.284 581 I C -2.181 173.889 176.117 -0.078 0.000 1.154 581 I CA -1.540 59.541 61.300 -0.364 0.000 1.402 581 I CB 0.688 38.286 38.000 -0.670 0.000 1.395 581 I HN 0.090 nan 8.210 nan 0.000 0.545 582 P HA 0.041 nan 4.420 nan 0.000 0.264 582 P C 0.880 178.259 177.300 0.132 0.000 1.193 582 P CA 0.652 63.797 63.100 0.075 0.000 0.763 582 P CB 0.835 32.578 31.700 0.071 0.000 0.810 583 G N 3.176 112.026 108.800 0.083 0.000 2.399 583 G HA2 -0.375 3.584 3.960 -0.001 0.000 0.216 583 G HA3 -0.375 3.584 3.960 -0.001 0.000 0.216 583 G C 0.892 175.834 174.900 0.071 0.000 1.096 583 G CA 0.153 45.298 45.100 0.076 0.000 0.650 583 G HN 0.470 nan 8.290 nan 0.000 0.512 584 F N 2.861 122.777 119.950 -0.057 0.000 2.373 584 F HA 0.016 4.543 4.527 -0.001 0.000 0.300 584 F C 2.664 178.434 175.800 -0.051 0.000 1.080 584 F CA 2.161 60.116 58.000 -0.074 0.000 1.417 584 F CB 0.121 39.027 39.000 -0.157 0.000 1.070 584 F HN 0.168 nan 8.300 nan 0.000 0.546 585 R N -0.045 120.495 120.500 0.068 0.000 2.066 585 R HA -0.017 4.323 4.340 -0.001 0.000 0.224 585 R C 1.703 177.968 176.300 -0.058 0.000 1.122 585 R CA 1.101 57.209 56.100 0.013 0.000 0.974 585 R CB -1.469 28.849 30.300 0.030 0.000 0.871 585 R HN 0.264 nan 8.270 nan 0.000 0.435 586 N N 1.160 119.835 118.700 -0.041 0.000 2.348 586 N HA -0.064 4.675 4.740 -0.001 0.000 0.185 586 N C 0.772 176.247 175.510 -0.059 0.000 1.019 586 N CA 0.614 53.639 53.050 -0.041 0.000 0.880 586 N CB -0.234 38.241 38.487 -0.021 0.000 0.965 586 N HN 0.172 nan 8.380 nan 0.000 0.437 587 L N 0.149 121.306 121.223 -0.110 0.000 2.472 587 L HA 0.116 4.455 4.340 -0.001 0.000 0.260 587 L C 0.836 177.640 176.870 -0.110 0.000 1.209 587 L CA -0.516 54.256 54.840 -0.112 0.000 0.817 587 L CB 0.216 42.153 42.059 -0.204 0.000 1.106 587 L HN 0.154 nan 8.230 nan 0.000 0.479 588 H N -0.071 118.912 119.070 -0.144 0.000 2.790 588 H HA 0.007 4.563 4.556 -0.001 0.000 0.358 588 H C 0.626 175.870 175.328 -0.140 0.000 1.103 588 H CA -0.075 55.903 56.048 -0.117 0.000 1.426 588 H CB 0.989 30.694 29.762 -0.095 0.000 1.424 588 H HN 0.411 nan 8.280 nan 0.000 0.599 589 L N 2.314 123.370 121.223 -0.277 0.000 2.042 589 L HA -0.202 4.138 4.340 -0.001 0.000 0.210 589 L C 1.494 178.354 176.870 -0.017 0.000 1.076 589 L CA 1.800 56.554 54.840 -0.143 0.000 0.749 589 L CB -0.491 41.466 42.059 -0.170 0.000 0.893 589 L HN 0.773 nan 8.230 nan 0.000 0.432 590 D N -0.739 119.740 120.400 0.131 0.000 2.178 590 D HA -0.164 4.475 4.640 -0.001 0.000 0.201 590 D C 1.714 178.007 176.300 -0.011 0.000 0.980 590 D CA 1.167 55.217 54.000 0.084 0.000 0.842 590 D CB -0.168 40.699 40.800 0.111 0.000 0.948 590 D HN 0.369 nan 8.370 nan 0.000 0.472 591 D N 0.439 120.829 120.400 -0.018 0.000 2.183 591 D HA -0.076 4.564 4.640 -0.001 0.000 0.203 591 D C 2.082 178.271 176.300 -0.185 0.000 0.969 591 D CA 0.605 54.531 54.000 -0.123 0.000 0.842 591 D CB -0.123 40.613 40.800 -0.106 0.000 0.957 591 D HN 0.300 nan 8.370 nan 0.000 0.484 592 Q N -0.450 119.225 119.800 -0.208 0.000 2.079 592 Q HA -0.024 4.316 4.340 -0.001 0.000 0.200 592 Q C 2.213 178.249 176.000 0.060 0.000 0.974 592 Q CA 0.875 56.541 55.803 -0.228 0.000 0.840 592 Q CB -0.030 28.570 28.738 -0.230 0.000 0.898 592 Q HN 0.323 nan 8.270 nan 0.000 0.430 593 M N -0.187 119.429 119.600 0.027 0.000 2.086 593 M HA -0.148 4.331 4.480 -0.001 0.000 0.261 593 M C 2.218 178.541 176.300 0.039 0.000 1.067 593 M CA 1.473 56.809 55.300 0.060 0.000 1.116 593 M CB -0.402 32.220 32.600 0.036 0.000 1.348 593 M HN 0.151 nan 8.290 nan 0.000 0.407 594 T N 1.461 115.972 114.554 -0.071 0.000 2.684 594 T HA -0.138 4.212 4.350 -0.001 0.000 0.267 594 T C 1.832 176.350 174.700 -0.303 0.000 1.036 594 T CA 1.329 63.277 62.100 -0.253 0.000 1.148 594 T CB -0.481 68.122 68.868 -0.442 0.000 0.863 594 T HN 0.302 nan 8.240 nan 0.000 0.436 595 L N 0.054 121.188 121.223 -0.148 0.000 2.056 595 L HA -0.030 4.310 4.340 -0.001 0.000 0.207 595 L C 2.462 179.457 176.870 0.209 0.000 1.078 595 L CA 1.004 55.854 54.840 0.016 0.000 0.749 595 L CB -0.592 41.558 42.059 0.151 0.000 0.901 595 L HN 0.221 nan 8.230 nan 0.000 0.433 596 L N -0.860 120.514 121.223 0.253 0.000 2.027 596 L HA -0.209 4.131 4.340 -0.001 0.000 0.206 596 L C 2.615 179.720 176.870 0.391 0.000 1.074 596 L CA 1.316 56.335 54.840 0.298 0.000 0.745 596 L CB -0.481 41.727 42.059 0.248 0.000 0.898 596 L HN 0.243 nan 8.230 nan 0.000 0.433 597 Q N -1.429 118.579 119.800 0.347 0.000 2.291 597 Q HA -0.187 4.153 4.340 -0.001 0.000 0.206 597 Q C 1.799 178.238 176.000 0.732 0.000 0.976 597 Q CA 1.212 57.300 55.803 0.475 0.000 0.875 597 Q CB 0.000 28.938 28.738 0.333 0.000 0.927 597 Q HN 0.462 nan 8.270 nan 0.000 0.450 598 Y N -0.698 119.792 120.300 0.317 0.000 2.397 598 Y HA -0.012 4.537 4.550 -0.001 0.000 0.292 598 Y C 2.428 178.458 175.900 0.217 0.000 1.115 598 Y CA 0.833 59.082 58.100 0.248 0.000 1.208 598 Y CB 0.049 38.590 38.460 0.134 0.000 1.046 598 Y HN 0.114 nan 8.280 nan 0.000 0.552 599 S N -0.677 115.245 115.700 0.371 0.000 2.512 599 S HA -0.050 4.419 4.470 -0.001 0.000 0.216 599 S C 1.767 176.534 174.600 0.277 0.000 1.006 599 S CA -0.161 58.166 58.200 0.211 0.000 0.915 599 S CB -1.026 62.233 63.200 0.098 0.000 0.824 599 S HN 0.608 nan 8.310 nan 0.000 0.497 600 W N 1.683 123.120 121.300 0.227 0.000 2.305 600 W HA -0.203 4.457 4.660 -0.000 0.000 0.308 600 W C 1.587 178.193 176.519 0.146 0.000 1.226 600 W CA 1.341 58.783 57.345 0.163 0.000 1.253 600 W CB -1.077 28.465 29.460 0.138 0.000 1.146 600 W HN 0.401 nan 8.180 nan 0.000 0.507 601 M N 0.626 119.772 119.600 -0.756 0.000 2.319 601 M HA -0.057 4.422 4.480 -0.001 0.000 0.265 601 M C 1.939 178.073 176.300 -0.278 0.000 1.068 601 M CA 1.447 56.307 55.300 -0.733 0.000 1.118 601 M CB -1.046 30.871 32.600 -1.137 0.000 1.395 601 M HN -0.004 nan 8.290 nan 0.000 0.435 602 Y N -0.321 119.840 120.300 -0.231 0.000 2.200 602 Y HA -0.121 4.429 4.550 -0.001 0.000 0.290 602 Y C 2.016 177.885 175.900 -0.052 0.000 1.137 602 Y CA 1.686 59.710 58.100 -0.127 0.000 1.163 602 Y CB -0.761 37.624 38.460 -0.126 0.000 0.988 602 Y HN 0.150 nan 8.280 nan 0.000 0.518 603 L N -1.017 120.290 121.223 0.139 0.000 2.083 603 L HA -0.262 4.078 4.340 -0.001 0.000 0.209 603 L C 2.295 179.206 176.870 0.068 0.000 1.083 603 L CA 1.408 56.282 54.840 0.056 0.000 0.752 603 L CB -0.585 41.465 42.059 -0.014 0.000 0.899 603 L HN 0.325 nan 8.230 nan 0.000 0.433 604 M N -0.635 119.003 119.600 0.062 0.000 2.123 604 M HA -0.104 4.376 4.480 -0.001 0.000 0.263 604 M C 2.630 178.946 176.300 0.027 0.000 1.069 604 M CA 1.563 56.894 55.300 0.051 0.000 1.133 604 M CB -0.482 32.163 32.600 0.075 0.000 1.356 604 M HN 0.296 nan 8.290 nan 0.000 0.415 605 A N 0.631 123.452 122.820 0.002 0.000 1.859 605 A HA -0.231 4.088 4.320 -0.001 0.000 0.217 605 A C 1.998 179.627 177.584 0.076 0.000 1.198 605 A CA 1.739 53.769 52.037 -0.012 0.000 0.629 605 A CB -1.164 17.800 19.000 -0.061 0.000 0.830 605 A HN 0.438 nan 8.150 nan 0.000 0.446 606 F N 0.623 120.567 119.950 -0.010 0.000 2.069 606 F HA -0.128 4.398 4.527 -0.001 0.000 0.298 606 F C 2.705 178.604 175.800 0.165 0.000 1.113 606 F CA 1.235 59.276 58.000 0.068 0.000 1.214 606 F CB -0.750 38.287 39.000 0.061 0.000 0.978 606 F HN 0.269 nan 8.300 nan 0.000 0.474 607 A N 0.268 123.226 122.820 0.231 0.000 1.873 607 A HA -0.229 4.091 4.320 -0.001 0.000 0.218 607 A C 2.137 179.762 177.584 0.067 0.000 1.193 607 A CA 1.886 54.041 52.037 0.197 0.000 0.629 607 A CB -1.478 17.589 19.000 0.112 0.000 0.826 607 A HN 0.497 nan 8.150 nan 0.000 0.447 608 L N 0.359 121.559 121.223 -0.038 0.000 2.021 608 L HA -0.157 4.183 4.340 -0.001 0.000 0.215 608 L C 2.330 179.088 176.870 -0.186 0.000 1.074 608 L CA 2.754 57.485 54.840 -0.181 0.000 0.760 608 L CB -1.383 40.496 42.059 -0.300 0.000 0.889 608 L HN 0.321 nan 8.230 nan 0.000 0.433 609 G N -0.849 107.860 108.800 -0.151 0.000 2.459 609 G HA2 -0.355 3.605 3.960 -0.001 0.000 0.217 609 G HA3 -0.355 3.605 3.960 -0.001 0.000 0.217 609 G C 1.475 176.279 174.900 -0.161 0.000 1.183 609 G CA 0.795 45.789 45.100 -0.178 0.000 0.776 609 G HN 0.710 nan 8.290 nan 0.000 0.552 610 W N 1.965 123.031 121.300 -0.390 0.000 2.338 610 W HA -0.103 4.556 4.660 -0.001 0.000 0.304 610 W C 2.340 178.651 176.519 -0.346 0.000 1.212 610 W CA 1.573 58.659 57.345 -0.432 0.000 1.264 610 W CB -0.174 28.686 29.460 -0.999 0.000 1.142 610 W HN 0.136 nan 8.180 nan 0.000 0.512 611 R N 0.474 120.779 120.500 -0.326 0.000 2.066 611 R HA -0.096 4.244 4.340 -0.001 0.000 0.232 611 R C 2.402 178.470 176.300 -0.386 0.000 1.131 611 R CA 1.805 57.674 56.100 -0.386 0.000 0.955 611 R CB -1.160 29.044 30.300 -0.160 0.000 0.851 611 R HN 0.125 nan 8.270 nan 0.000 0.432 612 S N 1.214 116.739 115.700 -0.290 0.000 2.370 612 S HA -0.210 4.260 4.470 -0.001 0.000 0.226 612 S C 1.738 176.191 174.600 -0.244 0.000 1.033 612 S CA 1.554 59.603 58.200 -0.252 0.000 1.011 612 S CB -0.586 62.477 63.200 -0.227 0.000 0.852 612 S HN 0.402 nan 8.310 nan 0.000 0.457 613 Y N 3.103 123.167 120.300 -0.394 0.000 2.081 613 Y HA -0.274 4.275 4.550 -0.001 0.000 0.280 613 Y C 2.673 178.307 175.900 -0.444 0.000 1.163 613 Y CA 2.008 59.871 58.100 -0.395 0.000 1.135 613 Y CB -1.163 37.050 38.460 -0.411 0.000 0.970 613 Y HN 0.192 nan 8.280 nan 0.000 0.498 614 R N 0.062 119.965 120.500 -0.996 0.000 2.055 614 R HA 0.015 4.355 4.340 -0.001 0.000 0.226 614 R C 2.377 178.342 176.300 -0.558 0.000 1.135 614 R CA 2.361 57.838 56.100 -1.038 0.000 0.959 614 R CB -1.839 27.709 30.300 -1.253 0.000 0.854 614 R HN 0.636 nan 8.270 nan 0.000 0.431 615 Q N -0.323 119.213 119.800 -0.441 0.000 2.079 615 Q HA 0.125 4.464 4.340 -0.001 0.000 0.200 615 Q C 1.530 177.394 176.000 -0.227 0.000 0.974 615 Q CA 1.495 57.128 55.803 -0.285 0.000 0.840 615 Q CB -0.159 28.441 28.738 -0.231 0.000 0.898 615 Q HN 0.717 nan 8.270 nan 0.000 0.430 616 S N -0.494 115.067 115.700 -0.232 0.000 2.733 616 S HA 0.426 4.896 4.470 -0.001 0.000 0.294 616 S C -0.820 173.644 174.600 -0.227 0.000 1.149 616 S CA -0.352 57.732 58.200 -0.193 0.000 1.034 616 S CB 1.453 64.559 63.200 -0.156 0.000 1.015 616 S HN 0.392 nan 8.310 nan 0.000 0.486 617 S N 3.984 119.535 115.700 -0.248 0.000 3.219 617 S HA 0.249 4.719 4.470 -0.001 0.000 0.278 617 S C 1.282 175.514 174.600 -0.615 0.000 1.024 617 S CA 0.613 58.560 58.200 -0.421 0.000 1.528 617 S CB -1.051 61.910 63.200 -0.397 0.000 1.548 617 S HN 1.777 nan 8.310 nan 0.000 0.596 618 A N 2.564 125.166 122.820 -0.364 0.000 2.816 618 A HA -0.297 4.023 4.320 -0.001 0.000 0.270 618 A C 1.166 178.624 177.584 -0.211 0.000 1.413 618 A CA 1.662 53.542 52.037 -0.261 0.000 0.866 618 A CB -2.200 16.641 19.000 -0.265 0.000 1.032 618 A HN 0.795 nan 8.150 nan 0.000 0.642 619 N N -1.803 116.779 118.700 -0.197 0.000 2.460 619 N HA 0.459 5.198 4.740 -0.001 0.000 0.193 619 N C 0.414 175.861 175.510 -0.106 0.000 1.080 619 N CA 0.204 53.169 53.050 -0.141 0.000 0.869 619 N CB 0.331 38.735 38.487 -0.138 0.000 1.201 619 N HN 0.553 nan 8.380 nan 0.000 0.457 620 L N 0.720 121.873 121.223 -0.116 0.000 2.286 620 L HA 0.455 4.795 4.340 -0.001 0.000 0.265 620 L C -1.124 175.677 176.870 -0.114 0.000 1.012 620 L CA -0.908 53.878 54.840 -0.090 0.000 0.818 620 L CB 1.813 43.824 42.059 -0.079 0.000 1.337 620 L HN -0.021 nan 8.230 nan 0.000 0.438 621 L N 1.422 122.594 121.223 -0.086 0.000 2.297 621 L HA 0.297 4.636 4.340 -0.001 0.000 0.277 621 L C -0.837 175.942 176.870 -0.152 0.000 1.040 621 L CA -0.077 54.665 54.840 -0.163 0.000 0.867 621 L CB 0.448 42.456 42.059 -0.086 0.000 1.244 621 L HN 0.523 nan 8.230 nan 0.000 0.433 622 C N 4.614 123.779 119.300 -0.225 0.000 2.183 622 C HA 0.173 4.633 4.460 -0.001 0.000 0.409 622 C C 1.763 176.638 174.990 -0.191 0.000 1.022 622 C CA -0.541 58.388 59.018 -0.148 0.000 1.367 622 C CB -1.701 25.943 27.740 -0.161 0.000 1.650 622 C HN 0.719 nan 8.230 nan 0.000 0.499 623 F N 1.824 121.718 119.950 -0.093 0.000 2.084 623 F HA 0.128 4.655 4.527 -0.000 0.000 0.296 623 F C 1.618 177.350 175.800 -0.115 0.000 1.111 623 F CA 1.630 59.572 58.000 -0.097 0.000 1.224 623 F CB -0.078 38.858 39.000 -0.106 0.000 0.991 623 F HN 0.579 nan 8.300 nan 0.000 0.471 624 A N -1.790 121.078 122.820 0.081 0.000 2.602 624 A HA 0.509 4.829 4.320 -0.001 0.000 0.290 624 A C -2.088 175.470 177.584 -0.042 0.000 1.114 624 A CA -1.092 50.905 52.037 -0.066 0.000 0.683 624 A CB 0.276 19.208 19.000 -0.114 0.000 1.281 624 A HN -0.135 nan 8.150 nan 0.000 0.416 625 P HA -0.160 nan 4.420 nan 0.000 0.216 625 P C 0.396 177.755 177.300 0.099 0.000 1.150 625 P CA 1.990 65.106 63.100 0.027 0.000 0.843 625 P CB 0.027 31.799 31.700 0.119 0.000 0.787 626 D N -1.673 118.821 120.400 0.157 0.000 2.336 626 D HA 0.101 4.741 4.640 -0.001 0.000 0.228 626 D C 0.027 176.429 176.300 0.170 0.000 1.120 626 D CA -0.049 54.059 54.000 0.180 0.000 0.839 626 D CB -0.451 40.496 40.800 0.245 0.000 0.932 626 D HN 0.086 nan 8.370 nan 0.000 0.509 627 L N 0.955 122.245 121.223 0.112 0.000 2.564 627 L HA 0.281 4.620 4.340 -0.001 0.000 0.259 627 L C -1.900 175.034 176.870 0.107 0.000 1.101 627 L CA -0.483 54.406 54.840 0.081 0.000 0.900 627 L CB 1.233 43.269 42.059 -0.039 0.000 1.110 627 L HN -0.114 nan 8.230 nan 0.000 0.468 628 I N 4.949 125.576 120.570 0.096 0.000 2.359 628 I HA 0.365 4.534 4.170 -0.001 0.000 0.284 628 I C 0.112 176.283 176.117 0.089 0.000 1.018 628 I CA -0.334 61.018 61.300 0.086 0.000 1.173 628 I CB 1.408 39.431 38.000 0.038 0.000 1.326 628 I HN 0.429 nan 8.210 nan 0.000 0.462 629 I N 5.808 126.462 120.570 0.140 0.000 2.297 629 I HA 0.146 4.316 4.170 -0.001 0.000 0.291 629 I C 0.830 176.988 176.117 0.069 0.000 1.033 629 I CA -0.350 61.015 61.300 0.109 0.000 1.253 629 I CB 0.766 38.862 38.000 0.160 0.000 1.396 629 I HN 0.517 nan 8.210 nan 0.000 0.476 630 N N 4.960 123.682 118.700 0.037 0.000 2.260 630 N HA -0.051 4.688 4.740 -0.001 0.000 0.230 630 N C 1.112 176.635 175.510 0.022 0.000 1.323 630 N CA 0.381 53.442 53.050 0.017 0.000 0.897 630 N CB 0.644 39.138 38.487 0.012 0.000 1.146 630 N HN 0.486 nan 8.380 nan 0.000 0.460 631 E N -0.006 120.200 120.200 0.010 0.000 2.035 631 E HA -0.183 4.167 4.350 -0.001 0.000 0.204 631 E C 0.354 176.965 176.600 0.017 0.000 1.025 631 E CA 2.191 58.598 56.400 0.011 0.000 0.835 631 E CB -0.154 29.548 29.700 0.004 0.000 0.764 631 E HN 0.722 nan 8.360 nan 0.000 0.457 639 M N -0.496 119.096 119.600 -0.012 0.000 4.510 639 M HA 0.656 5.135 4.480 -0.001 0.000 0.567 639 M C 1.359 177.599 176.300 -0.100 0.000 2.034 639 M CA 0.668 55.871 55.300 -0.162 0.000 0.564 639 M CB -1.439 31.066 32.600 -0.158 0.000 1.478 639 M HN 2.067 nan 8.290 nan 0.000 0.607 640 Y N 0.890 121.175 120.300 -0.025 0.000 2.006 640 Y HA -0.302 4.248 4.550 -0.001 0.000 0.266 640 Y C 2.218 178.126 175.900 0.014 0.000 1.133 640 Y CA 2.969 61.073 58.100 0.007 0.000 1.098 640 Y CB -1.432 37.048 38.460 0.033 0.000 0.969 640 Y HN 0.828 nan 8.280 nan 0.000 0.482 641 D N 0.014 120.426 120.400 0.019 0.000 2.149 641 D HA -0.230 4.410 4.640 -0.001 0.000 0.194 641 D C 1.925 178.225 176.300 0.000 0.000 1.001 641 D CA 3.013 57.038 54.000 0.042 0.000 0.849 641 D CB -1.198 39.584 40.800 -0.030 0.000 0.939 641 D HN 0.652 nan 8.370 nan 0.000 0.449 642 Q N 0.709 120.422 119.800 -0.144 0.000 1.965 642 Q HA -0.063 4.277 4.340 -0.001 0.000 0.200 642 Q C 2.737 178.711 176.000 -0.043 0.000 0.981 642 Q CA 1.824 57.525 55.803 -0.170 0.000 0.834 642 Q CB -1.470 27.054 28.738 -0.356 0.000 0.900 642 Q HN 0.568 nan 8.270 nan 0.000 0.426 643 C N 0.466 119.743 119.300 -0.039 0.000 2.413 643 C HA -0.139 4.321 4.460 -0.001 0.000 0.276 643 C C 2.748 177.745 174.990 0.012 0.000 1.248 643 C CA 1.674 60.688 59.018 -0.006 0.000 1.742 643 C CB -0.775 26.964 27.740 -0.002 0.000 2.017 643 C HN 0.839 nan 8.230 nan 0.000 0.481 644 K N -0.638 119.783 120.400 0.034 0.000 1.969 644 K HA -0.203 4.116 4.320 -0.001 0.000 0.216 644 K C 2.165 178.787 176.600 0.037 0.000 1.048 644 K CA 1.992 58.295 56.287 0.027 0.000 0.948 644 K CB -0.597 31.923 32.500 0.034 0.000 0.726 644 K HN 0.665 nan 8.250 nan 0.000 0.442 645 H N -0.089 118.975 119.070 -0.010 0.000 2.390 645 H HA -0.149 4.407 4.556 -0.001 0.000 0.298 645 H C 2.264 177.622 175.328 0.050 0.000 1.106 645 H CA 2.050 58.113 56.048 0.024 0.000 1.297 645 H CB -0.065 29.681 29.762 -0.026 0.000 1.375 645 H HN 0.341 nan 8.280 nan 0.000 0.509 646 M N 0.079 119.738 119.600 0.098 0.000 2.132 646 M HA -0.123 4.356 4.480 -0.001 0.000 0.263 646 M C 2.449 178.729 176.300 -0.033 0.000 1.065 646 M CA 1.161 56.460 55.300 -0.002 0.000 1.122 646 M CB -0.138 32.421 32.600 -0.069 0.000 1.365 646 M HN 0.124 nan 8.290 nan 0.000 0.411 647 L N -1.063 120.148 121.223 -0.020 0.000 2.275 647 L HA -0.203 4.137 4.340 -0.001 0.000 0.215 647 L C 2.475 179.337 176.870 -0.013 0.000 1.119 647 L CA 1.042 55.857 54.840 -0.041 0.000 0.790 647 L CB -0.649 41.390 42.059 -0.034 0.000 0.919 647 L HN 0.330 nan 8.230 nan 0.000 0.443 648 Y N 0.032 120.279 120.300 -0.088 0.000 2.089 648 Y HA -0.263 4.287 4.550 -0.001 0.000 0.282 648 Y C 2.454 178.313 175.900 -0.069 0.000 1.139 648 Y CA 1.757 59.803 58.100 -0.090 0.000 1.123 648 Y CB -0.278 38.107 38.460 -0.126 0.000 0.980 648 Y HN -0.182 nan 8.280 nan 0.000 0.493 649 V N 0.005 119.708 119.914 -0.351 0.000 2.250 649 V HA -0.393 3.727 4.120 -0.001 0.000 0.250 649 V C 2.691 178.590 176.094 -0.324 0.000 1.060 649 V CA 2.338 64.410 62.300 -0.379 0.000 1.030 649 V CB -1.221 30.535 31.823 -0.112 0.000 0.643 649 V HN 0.602 nan 8.190 nan 0.000 0.445 650 S N -0.024 115.541 115.700 -0.226 0.000 2.368 650 S HA -0.194 4.276 4.470 -0.001 0.000 0.225 650 S C 2.205 176.685 174.600 -0.201 0.000 1.030 650 S CA 2.070 60.153 58.200 -0.196 0.000 0.999 650 S CB -0.330 62.774 63.200 -0.160 0.000 0.844 650 S HN 0.862 nan 8.310 nan 0.000 0.459 651 S N 0.601 116.188 115.700 -0.188 0.000 2.414 651 S HA 0.074 4.543 4.470 -0.001 0.000 0.227 651 S C 1.703 176.204 174.600 -0.165 0.000 1.022 651 S CA 0.495 58.625 58.200 -0.116 0.000 0.958 651 S CB -0.448 62.716 63.200 -0.060 0.000 0.797 651 S HN 0.425 nan 8.310 nan 0.000 0.493 652 E N 1.797 121.810 120.200 -0.311 0.000 2.110 652 E HA 0.014 4.363 4.350 -0.001 0.000 0.193 652 E C 2.085 178.501 176.600 -0.307 0.000 0.988 652 E CA 0.833 57.043 56.400 -0.318 0.000 0.804 652 E CB -0.462 28.940 29.700 -0.497 0.000 0.745 652 E HN 0.560 nan 8.360 nan 0.000 0.458 653 L N 0.291 121.282 121.223 -0.386 0.000 2.056 653 L HA -0.174 4.166 4.340 -0.001 0.000 0.207 653 L C 2.761 179.026 176.870 -1.008 0.000 1.078 653 L CA 1.218 55.704 54.840 -0.590 0.000 0.749 653 L CB -0.624 41.089 42.059 -0.577 0.000 0.901 653 L HN 0.260 nan 8.230 nan 0.000 0.433 654 H N 0.725 119.265 119.070 -0.884 0.000 2.353 654 H HA -0.186 4.370 4.556 -0.000 0.000 0.300 654 H C 2.478 177.616 175.328 -0.316 0.000 1.090 654 H CA 1.806 57.500 56.048 -0.591 0.000 1.327 654 H CB 0.232 29.881 29.762 -0.188 0.000 1.383 654 H HN 0.226 nan 8.280 nan 0.000 0.508 655 R N 0.540 120.855 120.500 -0.309 0.000 2.062 655 R HA -0.080 4.259 4.340 -0.001 0.000 0.231 655 R C 2.561 178.724 176.300 -0.227 0.000 1.136 655 R CA 1.361 57.312 56.100 -0.249 0.000 0.948 655 R CB -0.208 30.017 30.300 -0.124 0.000 0.845 655 R HN 0.324 nan 8.270 nan 0.000 0.430 656 L N 0.888 121.984 121.223 -0.211 0.000 2.376 656 L HA -0.029 4.310 4.340 -0.001 0.000 0.219 656 L C 0.392 177.185 176.870 -0.129 0.000 1.133 656 L CA 0.709 55.466 54.840 -0.138 0.000 0.816 656 L CB -0.203 41.790 42.059 -0.109 0.000 0.933 656 L HN 0.369 nan 8.230 nan 0.000 0.449 657 Q N -0.423 119.242 119.800 -0.225 0.000 2.464 657 Q HA -0.151 4.189 4.340 -0.001 0.000 0.304 657 Q C -0.445 175.593 176.000 0.063 0.000 1.401 657 Q CA -0.195 55.558 55.803 -0.084 0.000 0.806 657 Q CB -2.047 26.668 28.738 -0.039 0.000 1.134 657 Q HN 0.210 nan 8.270 nan 0.000 0.411 658 V N 1.491 121.425 119.914 0.032 0.000 2.655 658 V HA 0.118 4.237 4.120 -0.001 0.000 0.300 658 V C 1.243 177.615 176.094 0.463 0.000 1.044 658 V CA 0.700 63.136 62.300 0.228 0.000 1.095 658 V CB 1.394 33.360 31.823 0.238 0.000 0.952 658 V HN 0.568 nan 8.190 nan 0.000 0.485 659 S N 4.050 119.972 115.700 0.371 0.000 2.655 659 S HA 0.233 4.703 4.470 -0.001 0.000 0.265 659 S C 0.726 175.649 174.600 0.538 0.000 1.240 659 S CA -0.176 58.267 58.200 0.405 0.000 0.986 659 S CB 0.485 63.840 63.200 0.259 0.000 0.985 659 S HN 0.619 nan 8.310 nan 0.000 0.562 660 Y N 0.988 121.491 120.300 0.339 0.000 2.220 660 Y HA 0.032 4.581 4.550 -0.001 0.000 0.291 660 Y C 2.251 178.199 175.900 0.081 0.000 1.129 660 Y CA 1.801 60.010 58.100 0.182 0.000 1.161 660 Y CB -0.702 37.890 38.460 0.220 0.000 0.997 660 Y HN 0.860 nan 8.280 nan 0.000 0.522 661 E N -0.064 120.186 120.200 0.084 0.000 2.047 661 E HA -0.206 4.144 4.350 -0.001 0.000 0.191 661 E C 2.027 178.624 176.600 -0.005 0.000 0.987 661 E CA 1.333 57.712 56.400 -0.035 0.000 0.799 661 E CB -0.215 29.506 29.700 0.035 0.000 0.752 661 E HN 0.576 nan 8.360 nan 0.000 0.449 662 E N 0.429 120.679 120.200 0.083 0.000 2.068 662 E HA -0.280 4.069 4.350 -0.001 0.000 0.207 662 E C 2.025 178.680 176.600 0.091 0.000 1.032 662 E CA 1.777 58.235 56.400 0.096 0.000 0.839 662 E CB -0.392 29.399 29.700 0.151 0.000 0.758 662 E HN 0.305 nan 8.360 nan 0.000 0.457 663 Y N 1.399 121.679 120.300 -0.033 0.000 2.207 663 Y HA -0.219 4.330 4.550 -0.001 0.000 0.287 663 Y C 1.956 177.773 175.900 -0.140 0.000 1.156 663 Y CA 1.379 59.417 58.100 -0.103 0.000 1.182 663 Y CB -0.284 37.819 38.460 -0.596 0.000 0.979 663 Y HN -0.035 nan 8.280 nan 0.000 0.521 664 L N -1.131 119.850 121.223 -0.404 0.000 1.994 664 L HA -0.291 4.049 4.340 -0.001 0.000 0.208 664 L C 2.682 179.408 176.870 -0.241 0.000 1.071 664 L CA 1.511 56.088 54.840 -0.438 0.000 0.745 664 L CB -1.000 40.841 42.059 -0.364 0.000 0.892 664 L HN 0.328 nan 8.230 nan 0.000 0.431 665 C N -0.410 118.816 119.300 -0.123 0.000 2.393 665 C HA -0.242 4.218 4.460 -0.001 0.000 0.276 665 C C 2.869 177.799 174.990 -0.101 0.000 1.215 665 C CA 0.940 59.935 59.018 -0.039 0.000 1.743 665 C CB -0.796 26.957 27.740 0.023 0.000 2.044 665 C HN 0.494 nan 8.230 nan 0.000 0.464 666 M N 0.447 119.969 119.600 -0.130 0.000 2.149 666 M HA -0.207 4.272 4.480 -0.001 0.000 0.261 666 M C 2.303 178.378 176.300 -0.376 0.000 1.064 666 M CA 1.786 56.958 55.300 -0.214 0.000 1.102 666 M CB -0.435 32.105 32.600 -0.100 0.000 1.369 666 M HN 0.429 nan 8.290 nan 0.000 0.408 667 K N -0.475 119.706 120.400 -0.364 0.000 2.103 667 K HA -0.080 4.240 4.320 -0.001 0.000 0.204 667 K C 1.646 178.156 176.600 -0.149 0.000 1.052 667 K CA 1.490 57.548 56.287 -0.382 0.000 0.945 667 K CB 0.070 32.252 32.500 -0.530 0.000 0.722 667 K HN 0.202 nan 8.250 nan 0.000 0.443 668 T N 1.698 116.211 114.554 -0.069 0.000 2.777 668 T HA -0.086 4.264 4.350 -0.001 0.000 0.266 668 T C 1.704 176.320 174.700 -0.141 0.000 1.040 668 T CA 1.159 63.226 62.100 -0.056 0.000 1.141 668 T CB -0.136 68.514 68.868 -0.365 0.000 0.868 668 T HN 0.143 nan 8.240 nan 0.000 0.444 669 L N 0.624 121.763 121.223 -0.141 0.000 2.079 669 L HA -0.067 4.272 4.340 -0.001 0.000 0.210 669 L C 2.453 179.272 176.870 -0.084 0.000 1.081 669 L CA 1.042 55.837 54.840 -0.075 0.000 0.752 669 L CB -0.637 41.422 42.059 0.001 0.000 0.896 669 L HN 0.280 nan 8.230 nan 0.000 0.433 670 L N -0.820 120.305 121.223 -0.163 0.000 2.131 670 L HA -0.222 4.118 4.340 -0.001 0.000 0.210 670 L C 2.581 179.374 176.870 -0.129 0.000 1.092 670 L CA 0.701 55.422 54.840 -0.199 0.000 0.759 670 L CB -0.545 41.365 42.059 -0.249 0.000 0.903 670 L HN 0.303 nan 8.230 nan 0.000 0.435 671 L N 0.448 121.672 121.223 0.003 0.000 2.129 671 L HA -0.178 4.162 4.340 -0.001 0.000 0.212 671 L C 1.711 178.644 176.870 0.105 0.000 1.087 671 L CA 1.811 56.708 54.840 0.096 0.000 0.757 671 L CB -0.313 41.822 42.059 0.127 0.000 0.896 671 L HN 0.189 nan 8.230 nan 0.000 0.434 672 L N -0.732 120.536 121.223 0.074 0.000 2.848 672 L HA 0.208 4.548 4.340 -0.001 0.000 0.240 672 L C 1.769 178.761 176.870 0.204 0.000 1.232 672 L CA 0.489 55.458 54.840 0.215 0.000 1.031 672 L CB -0.604 41.463 42.059 0.013 0.000 1.338 672 L HN 0.278 nan 8.230 nan 0.000 0.509 673 S N -2.014 113.704 115.700 0.030 0.000 2.470 673 S HA 0.104 4.573 4.470 -0.001 0.000 0.225 673 S C 0.760 175.427 174.600 0.112 0.000 1.006 673 S CA -0.173 58.012 58.200 -0.025 0.000 0.934 673 S CB 0.170 63.123 63.200 -0.412 0.000 0.778 673 S HN 0.312 nan 8.310 nan 0.000 0.517 674 S N 0.439 116.212 115.700 0.121 0.000 2.541 674 S HA 0.728 5.197 4.470 -0.001 0.000 0.271 674 S C -0.807 173.896 174.600 0.171 0.000 1.133 674 S CA -0.537 57.782 58.200 0.199 0.000 0.876 674 S CB 2.075 65.445 63.200 0.283 0.000 1.105 674 S HN 0.759 nan 8.310 nan 0.000 0.470 675 V N -1.538 118.446 119.914 0.116 0.000 3.130 675 V HA 0.809 4.929 4.120 -0.001 0.000 0.310 675 V C -3.241 172.945 176.094 0.153 0.000 1.158 675 V CA -3.140 59.107 62.300 -0.088 0.000 1.029 675 V CB 1.289 32.911 31.823 -0.334 0.000 1.057 675 V HN 0.604 nan 8.190 nan 0.000 0.436 676 P HA 0.324 nan 4.420 nan 0.000 0.271 676 P C 0.031 177.344 177.300 0.021 0.000 1.218 676 P CA -0.229 62.939 63.100 0.113 0.000 0.780 676 P CB 0.891 32.595 31.700 0.006 0.000 0.901 677 K N 2.490 122.909 120.400 0.030 0.000 2.148 677 K HA -0.150 4.169 4.320 -0.001 0.000 0.204 677 K C 1.186 177.772 176.600 -0.023 0.000 1.050 677 K CA 1.636 57.920 56.287 -0.006 0.000 0.942 677 K CB -0.569 31.926 32.500 -0.007 0.000 0.724 677 K HN 0.486 nan 8.250 nan 0.000 0.446 678 D N -0.883 119.504 120.400 -0.021 0.000 2.378 678 D HA 0.043 4.682 4.640 -0.001 0.000 0.227 678 D C 0.645 176.911 176.300 -0.056 0.000 1.012 678 D CA 0.827 54.807 54.000 -0.035 0.000 0.905 678 D CB -0.413 40.369 40.800 -0.029 0.000 0.895 678 D HN 0.244 nan 8.370 nan 0.000 0.532 679 G N -0.192 108.565 108.800 -0.073 0.000 2.712 679 G HA2 -0.153 3.806 3.960 -0.001 0.000 0.686 679 G HA3 -0.153 3.806 3.960 -0.001 0.000 0.686 679 G C -0.670 174.143 174.900 -0.145 0.000 1.321 679 G CA -0.396 44.638 45.100 -0.111 0.000 0.813 679 G HN 0.271 nan 8.290 nan 0.000 0.599 680 L N 1.017 122.121 121.223 -0.199 0.000 2.439 680 L HA 0.294 4.634 4.340 -0.001 0.000 0.261 680 L C 2.073 178.851 176.870 -0.152 0.000 1.153 680 L CA -0.596 54.118 54.840 -0.210 0.000 0.808 680 L CB 0.840 42.729 42.059 -0.282 0.000 1.126 680 L HN 0.831 nan 8.230 nan 0.000 0.460 681 K N 0.481 120.784 120.400 -0.162 0.000 2.002 681 K HA -0.058 4.261 4.320 -0.001 0.000 0.209 681 K C 0.916 177.453 176.600 -0.105 0.000 1.048 681 K CA 1.269 57.451 56.287 -0.175 0.000 0.930 681 K CB -0.100 32.198 32.500 -0.336 0.000 0.714 681 K HN 0.464 nan 8.250 nan 0.000 0.438 682 S N 1.988 117.649 115.700 -0.064 0.000 3.324 682 S HA 0.036 4.506 4.470 -0.001 0.000 0.229 682 S C 0.851 175.463 174.600 0.020 0.000 1.417 682 S CA -0.253 57.941 58.200 -0.009 0.000 1.211 682 S CB 0.478 63.688 63.200 0.017 0.000 1.157 682 S HN 0.202 nan 8.310 nan 0.000 0.491 683 Q N 2.893 122.687 119.800 -0.010 0.000 1.942 683 Q HA -0.144 4.196 4.340 -0.001 0.000 0.203 683 Q C 2.361 178.418 176.000 0.095 0.000 0.987 683 Q CA 2.457 58.272 55.803 0.018 0.000 0.844 683 Q CB -0.938 27.777 28.738 -0.037 0.000 0.911 683 Q HN 0.635 nan 8.270 nan 0.000 0.423 684 E N 0.489 120.717 120.200 0.046 0.000 2.136 684 E HA -0.255 4.095 4.350 -0.001 0.000 0.202 684 E C 1.777 178.409 176.600 0.054 0.000 1.019 684 E CA 1.770 58.196 56.400 0.043 0.000 0.819 684 E CB -1.303 28.407 29.700 0.016 0.000 0.739 684 E HN 0.376 nan 8.360 nan 0.000 0.458 685 L N -0.689 120.568 121.223 0.056 0.000 2.027 685 L HA 0.079 4.419 4.340 -0.001 0.000 0.206 685 L C 2.411 179.320 176.870 0.065 0.000 1.074 685 L CA 2.382 57.248 54.840 0.044 0.000 0.745 685 L CB -0.885 41.193 42.059 0.031 0.000 0.898 685 L HN 0.471 nan 8.230 nan 0.000 0.433 686 F N 0.953 120.881 119.950 -0.038 0.000 2.045 686 F HA -0.338 4.189 4.527 -0.000 0.000 0.297 686 F C 2.210 178.001 175.800 -0.015 0.000 1.114 686 F CA 2.492 60.472 58.000 -0.034 0.000 1.207 686 F CB -0.549 38.419 39.000 -0.053 0.000 0.964 686 F HN 0.268 nan 8.300 nan 0.000 0.486 687 D N -0.157 120.301 120.400 0.096 0.000 2.219 687 D HA -0.188 4.452 4.640 -0.001 0.000 0.205 687 D C 2.122 178.361 176.300 -0.101 0.000 0.970 687 D CA 1.256 55.237 54.000 -0.031 0.000 0.851 687 D CB -0.366 40.496 40.800 0.103 0.000 0.943 687 D HN 0.593 nan 8.370 nan 0.000 0.488 688 E N 0.846 121.009 120.200 -0.061 0.000 2.031 688 E HA -0.205 4.144 4.350 -0.001 0.000 0.193 688 E C 2.527 179.069 176.600 -0.097 0.000 0.994 688 E CA 1.320 57.682 56.400 -0.063 0.000 0.800 688 E CB -0.079 29.598 29.700 -0.038 0.000 0.752 688 E HN 0.248 nan 8.360 nan 0.000 0.447 689 I N 1.159 121.659 120.570 -0.116 0.000 2.252 689 I HA -0.137 4.033 4.170 -0.001 0.000 0.245 689 I C 2.508 178.599 176.117 -0.044 0.000 1.102 689 I CA 2.053 63.310 61.300 -0.073 0.000 1.385 689 I CB -1.224 36.762 38.000 -0.024 0.000 1.064 689 I HN 0.136 nan 8.210 nan 0.000 0.414 690 R N -0.783 119.569 120.500 -0.245 0.000 2.096 690 R HA -0.184 4.155 4.340 -0.001 0.000 0.235 690 R C 2.174 178.432 176.300 -0.071 0.000 1.127 690 R CA 1.929 57.895 56.100 -0.224 0.000 0.968 690 R CB -0.351 29.627 30.300 -0.538 0.000 0.861 690 R HN 0.566 nan 8.270 nan 0.000 0.440 691 M N 0.113 119.658 119.600 -0.091 0.000 2.229 691 M HA -0.060 4.419 4.480 -0.001 0.000 0.264 691 M C 1.681 177.963 176.300 -0.030 0.000 1.063 691 M CA 1.727 57.004 55.300 -0.038 0.000 1.114 691 M CB 0.064 32.637 32.600 -0.046 0.000 1.387 691 M HN 0.132 nan 8.290 nan 0.000 0.420 692 T N -1.132 113.372 114.554 -0.083 0.000 2.746 692 T HA -0.154 4.196 4.350 -0.001 0.000 0.267 692 T C 1.408 175.984 174.700 -0.207 0.000 1.039 692 T CA 1.473 63.470 62.100 -0.172 0.000 1.142 692 T CB -0.555 68.140 68.868 -0.288 0.000 0.866 692 T HN 0.330 nan 8.240 nan 0.000 0.444 693 Y N 0.790 121.062 120.300 -0.048 0.000 2.509 693 Y HA 0.186 4.736 4.550 -0.001 0.000 0.293 693 Y C 2.068 177.978 175.900 0.017 0.000 1.133 693 Y CA -0.133 57.948 58.100 -0.032 0.000 1.283 693 Y CB -0.648 37.775 38.460 -0.062 0.000 1.001 693 Y HN 0.224 nan 8.280 nan 0.000 0.555 694 I N 0.204 120.877 120.570 0.172 0.000 2.202 694 I HA -0.295 3.874 4.170 -0.001 0.000 0.242 694 I C 2.641 178.871 176.117 0.187 0.000 1.091 694 I CA 1.574 63.008 61.300 0.223 0.000 1.368 694 I CB -0.665 37.510 38.000 0.292 0.000 1.058 694 I HN 0.166 nan 8.210 nan 0.000 0.410 695 K N 0.619 121.077 120.400 0.096 0.000 2.160 695 K HA -0.260 4.059 4.320 -0.001 0.000 0.206 695 K C 1.875 178.504 176.600 0.048 0.000 1.047 695 K CA 2.097 58.416 56.287 0.053 0.000 0.930 695 K CB -0.902 31.593 32.500 -0.009 0.000 0.720 695 K HN 0.370 nan 8.250 nan 0.000 0.450 696 E N -0.037 120.182 120.200 0.030 0.000 2.047 696 E HA -0.072 4.278 4.350 -0.001 0.000 0.191 696 E C 1.893 178.532 176.600 0.065 0.000 0.987 696 E CA 1.072 57.488 56.400 0.027 0.000 0.799 696 E CB -0.253 29.458 29.700 0.017 0.000 0.752 696 E HN 0.393 nan 8.360 nan 0.000 0.449 697 L N -0.022 121.255 121.223 0.090 0.000 2.191 697 L HA 0.010 4.349 4.340 -0.001 0.000 0.212 697 L C 1.970 178.916 176.870 0.126 0.000 1.103 697 L CA 2.174 57.061 54.840 0.078 0.000 0.769 697 L CB -0.883 41.193 42.059 0.028 0.000 0.908 697 L HN 0.227 nan 8.230 nan 0.000 0.438 698 G N -0.565 108.340 108.800 0.174 0.000 2.453 698 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.215 698 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.215 698 G C 1.658 176.618 174.900 0.099 0.000 1.201 698 G CA 0.835 46.036 45.100 0.168 0.000 0.784 698 G HN 0.419 nan 8.290 nan 0.000 0.545 699 K N 0.686 121.126 120.400 0.066 0.000 2.097 699 K HA 0.030 4.349 4.320 -0.001 0.000 0.206 699 K C 2.913 179.546 176.600 0.055 0.000 1.049 699 K CA 0.916 57.232 56.287 0.047 0.000 0.933 699 K CB -0.228 32.288 32.500 0.026 0.000 0.717 699 K HN 0.274 nan 8.250 nan 0.000 0.442 700 A N 1.692 124.549 122.820 0.061 0.000 1.883 700 A HA -0.181 4.139 4.320 -0.001 0.000 0.217 700 A C 2.116 179.747 177.584 0.078 0.000 1.186 700 A CA 1.399 53.476 52.037 0.066 0.000 0.624 700 A CB -0.637 18.400 19.000 0.062 0.000 0.822 700 A HN 0.185 nan 8.150 nan 0.000 0.444 701 I N -0.515 120.108 120.570 0.088 0.000 2.226 701 I HA -0.214 3.956 4.170 -0.001 0.000 0.245 701 I C 2.332 178.498 176.117 0.082 0.000 1.100 701 I CA 1.202 62.558 61.300 0.094 0.000 1.374 701 I CB -0.444 37.628 38.000 0.120 0.000 1.057 701 I HN 0.159 nan 8.210 nan 0.000 0.413 702 V N 1.381 121.339 119.914 0.074 0.000 2.358 702 V HA -0.277 3.842 4.120 -0.001 0.000 0.246 702 V C 2.998 179.125 176.094 0.054 0.000 1.047 702 V CA 2.442 64.778 62.300 0.060 0.000 1.035 702 V CB -1.030 30.823 31.823 0.049 0.000 0.658 702 V HN 0.532 nan 8.190 nan 0.000 0.452 703 K N 0.112 120.545 120.400 0.054 0.000 2.283 703 K HA -0.130 4.189 4.320 -0.001 0.000 0.202 703 K C 2.159 178.794 176.600 0.059 0.000 1.048 703 K CA 1.607 57.925 56.287 0.052 0.000 0.948 703 K CB -0.645 31.885 32.500 0.051 0.000 0.742 703 K HN 0.537 nan 8.250 nan 0.000 0.458 704 R N -0.921 119.618 120.500 0.066 0.000 2.073 704 R HA -0.077 4.262 4.340 -0.001 0.000 0.229 704 R C 1.881 178.217 176.300 0.060 0.000 1.120 704 R CA 2.009 58.151 56.100 0.070 0.000 0.967 704 R CB 0.118 30.466 30.300 0.079 0.000 0.862 704 R HN 0.695 nan 8.270 nan 0.000 0.436 705 E N -3.743 116.491 120.200 0.057 0.000 3.182 705 E HA 0.075 4.425 4.350 -0.001 0.000 0.283 705 E C -0.288 176.342 176.600 0.049 0.000 1.167 705 E CA 0.594 57.024 56.400 0.051 0.000 2.016 705 E CB 0.315 30.046 29.700 0.052 0.000 2.094 705 E HN 0.238 nan 8.360 nan 0.000 1.000 706 G N 2.829 111.662 108.800 0.056 0.000 2.203 706 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.231 706 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.231 706 G C 0.241 175.171 174.900 0.051 0.000 1.058 706 G CA 0.608 45.741 45.100 0.055 0.000 0.781 706 G HN 0.351 nan 8.290 nan 0.000 0.496 707 N N -0.202 118.531 118.700 0.055 0.000 2.006 707 N HA -0.092 4.647 4.740 -0.001 0.000 0.196 707 N C 1.787 177.324 175.510 0.046 0.000 1.057 707 N CA 2.263 55.341 53.050 0.047 0.000 0.853 707 N CB 0.057 38.573 38.487 0.048 0.000 1.051 707 N HN 0.979 nan 8.380 nan 0.000 0.423 708 S N -2.710 113.025 115.700 0.058 0.000 4.006 708 S HA 0.318 4.788 4.470 -0.001 0.000 0.292 708 S C 1.119 175.767 174.600 0.079 0.000 1.069 708 S CA 0.210 58.441 58.200 0.053 0.000 1.237 708 S CB 0.016 63.237 63.200 0.036 0.000 1.706 708 S HN 0.223 nan 8.310 nan 0.000 0.569 709 S N 0.506 116.245 115.700 0.066 0.000 2.488 709 S HA 0.043 4.513 4.470 -0.001 0.000 0.246 709 S C 2.204 176.910 174.600 0.177 0.000 0.992 709 S CA 2.551 60.813 58.200 0.103 0.000 0.963 709 S CB -1.658 61.545 63.200 0.005 0.000 0.754 709 S HN 1.294 nan 8.310 nan 0.000 0.519 710 Q N 1.494 121.369 119.800 0.125 0.000 2.133 710 Q HA -0.284 4.055 4.340 -0.001 0.000 0.208 710 Q C 2.030 178.130 176.000 0.167 0.000 0.991 710 Q CA 2.126 58.006 55.803 0.129 0.000 0.867 710 Q CB -1.198 27.593 28.738 0.087 0.000 0.911 710 Q HN 0.846 nan 8.270 nan 0.000 0.417 711 N N -1.163 117.638 118.700 0.169 0.000 2.058 711 N HA -0.140 4.600 4.740 -0.001 0.000 0.191 711 N C 1.506 177.163 175.510 0.245 0.000 1.037 711 N CA 1.562 54.718 53.050 0.178 0.000 0.848 711 N CB -0.671 37.902 38.487 0.144 0.000 1.021 711 N HN 0.796 nan 8.380 nan 0.000 0.422 712 W N 2.203 123.559 121.300 0.094 0.000 2.317 712 W HA -0.291 4.369 4.660 0.000 0.000 0.318 712 W C 2.711 179.352 176.519 0.203 0.000 1.227 712 W CA 2.314 59.733 57.345 0.123 0.000 1.269 712 W CB -0.420 29.079 29.460 0.065 0.000 1.155 712 W HN 0.154 nan 8.180 nan 0.000 0.484 713 Q N 0.654 120.775 119.800 0.536 0.000 2.124 713 Q HA -0.240 4.100 4.340 -0.001 0.000 0.202 713 Q C 2.258 178.385 176.000 0.212 0.000 0.977 713 Q CA 2.299 58.331 55.803 0.381 0.000 0.850 713 Q CB -0.534 28.380 28.738 0.293 0.000 0.901 713 Q HN 0.380 nan 8.270 nan 0.000 0.429 714 R N -1.186 119.422 120.500 0.180 0.000 2.075 714 R HA -0.099 4.240 4.340 -0.001 0.000 0.232 714 R C 2.031 178.382 176.300 0.084 0.000 1.126 714 R CA 1.356 57.528 56.100 0.120 0.000 0.963 714 R CB -0.514 29.853 30.300 0.112 0.000 0.858 714 R HN 0.404 nan 8.270 nan 0.000 0.435 715 F N 0.180 120.096 119.950 -0.058 0.000 2.095 715 F HA -0.266 4.260 4.527 -0.001 0.000 0.298 715 F C 1.965 177.665 175.800 -0.168 0.000 1.104 715 F CA 1.857 59.775 58.000 -0.137 0.000 1.232 715 F CB -0.561 38.325 39.000 -0.190 0.000 0.987 715 F HN 0.110 nan 8.300 nan 0.000 0.475 716 Y N 1.133 121.351 120.300 -0.138 0.000 2.081 716 Y HA -0.342 4.208 4.550 0.000 0.000 0.280 716 Y C 2.545 178.351 175.900 -0.157 0.000 1.163 716 Y CA 2.460 60.450 58.100 -0.182 0.000 1.135 716 Y CB -0.676 37.578 38.460 -0.344 0.000 0.970 716 Y HN 0.189 nan 8.280 nan 0.000 0.498 717 Q N -0.196 119.670 119.800 0.109 0.000 2.172 717 Q HA -0.134 4.205 4.340 -0.001 0.000 0.200 717 Q C 2.338 178.255 176.000 -0.137 0.000 0.964 717 Q CA 1.524 57.342 55.803 0.023 0.000 0.855 717 Q CB -0.080 28.722 28.738 0.107 0.000 0.918 717 Q HN 0.543 nan 8.270 nan 0.000 0.444 718 L N 0.165 121.273 121.223 -0.191 0.000 2.027 718 L HA -0.160 4.180 4.340 -0.001 0.000 0.206 718 L C 2.644 179.270 176.870 -0.407 0.000 1.074 718 L CA 1.651 56.340 54.840 -0.250 0.000 0.745 718 L CB -0.690 41.217 42.059 -0.252 0.000 0.898 718 L HN 0.361 nan 8.230 nan 0.000 0.433 719 T N -3.161 111.015 114.554 -0.631 0.000 2.951 719 T HA -0.170 4.180 4.350 -0.001 0.000 0.268 719 T C 1.815 176.282 174.700 -0.388 0.000 1.073 719 T CA 0.859 62.442 62.100 -0.862 0.000 1.134 719 T CB -0.102 68.015 68.868 -1.251 0.000 0.884 719 T HN 0.038 nan 8.240 nan 0.000 0.479 720 K N 0.718 120.922 120.400 -0.327 0.000 2.026 720 K HA 0.060 4.380 4.320 -0.001 0.000 0.208 720 K C 2.058 178.579 176.600 -0.132 0.000 1.048 720 K CA 0.865 56.962 56.287 -0.317 0.000 0.929 720 K CB -0.702 31.483 32.500 -0.525 0.000 0.713 720 K HN 0.257 nan 8.250 nan 0.000 0.439 721 L N 0.968 122.113 121.223 -0.130 0.000 2.042 721 L HA -0.154 4.186 4.340 -0.001 0.000 0.210 721 L C 1.701 178.554 176.870 -0.029 0.000 1.076 721 L CA 1.699 56.511 54.840 -0.046 0.000 0.749 721 L CB -0.526 41.502 42.059 -0.052 0.000 0.893 721 L HN 0.246 nan 8.230 nan 0.000 0.432 722 L N -0.749 120.400 121.223 -0.122 0.000 2.042 722 L HA -0.247 4.093 4.340 -0.001 0.000 0.210 722 L C 2.306 179.189 176.870 0.022 0.000 1.076 722 L CA 1.564 56.332 54.840 -0.121 0.000 0.749 722 L CB -0.980 40.937 42.059 -0.236 0.000 0.893 722 L HN 0.306 nan 8.230 nan 0.000 0.432 723 D N -0.052 120.421 120.400 0.122 0.000 2.097 723 D HA -0.148 4.492 4.640 -0.001 0.000 0.195 723 D C 2.379 178.819 176.300 0.233 0.000 0.989 723 D CA 1.732 55.899 54.000 0.278 0.000 0.827 723 D CB -0.165 40.795 40.800 0.266 0.000 0.966 723 D HN 0.327 nan 8.370 nan 0.000 0.456 724 S N 0.245 116.037 115.700 0.153 0.000 2.400 724 S HA -0.191 4.279 4.470 -0.001 0.000 0.232 724 S C 1.960 176.656 174.600 0.160 0.000 1.025 724 S CA 0.822 59.126 58.200 0.172 0.000 0.993 724 S CB -0.284 63.060 63.200 0.239 0.000 0.808 724 S HN 0.097 nan 8.310 nan 0.000 0.478 725 M N 2.009 121.669 119.600 0.101 0.000 2.108 725 M HA -0.152 4.328 4.480 -0.001 0.000 0.257 725 M C 2.134 178.393 176.300 -0.069 0.000 1.071 725 M CA 1.633 56.942 55.300 0.014 0.000 1.093 725 M CB -1.915 30.691 32.600 0.009 0.000 1.345 725 M HN 0.440 nan 8.290 nan 0.000 0.403 726 H N -0.491 118.685 119.070 0.176 0.000 2.289 726 H HA -0.195 4.360 4.556 -0.001 0.000 0.294 726 H C 2.145 177.480 175.328 0.011 0.000 1.095 726 H CA 2.206 58.354 56.048 0.167 0.000 1.256 726 H CB -0.520 29.371 29.762 0.214 0.000 1.359 726 H HN 0.434 nan 8.280 nan 0.000 0.487 727 E N 0.403 120.708 120.200 0.176 0.000 2.153 727 E HA -0.096 4.254 4.350 -0.001 0.000 0.194 727 E C 2.366 178.991 176.600 0.041 0.000 0.988 727 E CA 0.765 57.225 56.400 0.099 0.000 0.811 727 E CB 0.054 29.820 29.700 0.110 0.000 0.746 727 E HN 0.107 nan 8.360 nan 0.000 0.466 728 V N -0.540 119.398 119.914 0.040 0.000 2.379 728 V HA -0.197 3.922 4.120 -0.001 0.000 0.245 728 V C 2.184 178.177 176.094 -0.168 0.000 1.044 728 V CA 1.349 63.673 62.300 0.040 0.000 1.036 728 V CB -0.146 31.738 31.823 0.102 0.000 0.664 728 V HN 0.193 nan 8.190 nan 0.000 0.453 729 V N -0.179 119.540 119.914 -0.324 0.000 2.515 729 V HA -0.257 3.863 4.120 -0.001 0.000 0.250 729 V C 2.387 178.246 176.094 -0.392 0.000 1.058 729 V CA 2.128 64.126 62.300 -0.505 0.000 1.064 729 V CB -0.467 30.736 31.823 -1.034 0.000 0.675 729 V HN 0.634 nan 8.190 nan 0.000 0.461 730 E N 0.593 120.637 120.200 -0.259 0.000 2.038 730 E HA -0.236 4.114 4.350 -0.001 0.000 0.195 730 E C 2.096 178.558 176.600 -0.230 0.000 1.000 730 E CA 1.714 58.001 56.400 -0.188 0.000 0.803 730 E CB -0.159 29.525 29.700 -0.027 0.000 0.750 730 E HN 0.678 nan 8.360 nan 0.000 0.448 731 N N 0.107 118.667 118.700 -0.234 0.000 2.223 731 N HA -0.152 4.587 4.740 -0.001 0.000 0.185 731 N C 1.941 177.291 175.510 -0.267 0.000 1.016 731 N CA 0.877 53.757 53.050 -0.283 0.000 0.863 731 N CB -0.019 38.149 38.487 -0.533 0.000 0.983 731 N HN 0.254 nan 8.380 nan 0.000 0.429 732 L N 0.746 121.793 121.223 -0.294 0.000 2.179 732 L HA -0.001 4.339 4.340 -0.001 0.000 0.208 732 L C 2.282 178.952 176.870 -0.334 0.000 1.096 732 L CA 0.434 55.113 54.840 -0.269 0.000 0.779 732 L CB -0.246 41.649 42.059 -0.274 0.000 0.922 732 L HN 0.127 nan 8.230 nan 0.000 0.443 733 L N -0.210 120.724 121.223 -0.482 0.000 2.141 733 L HA -0.155 4.185 4.340 -0.001 0.000 0.209 733 L C 2.358 178.574 176.870 -1.089 0.000 1.094 733 L CA 0.881 55.236 54.840 -0.808 0.000 0.763 733 L CB -0.447 41.162 42.059 -0.750 0.000 0.908 733 L HN 0.395 nan 8.230 nan 0.000 0.437 734 N N -0.429 117.940 118.700 -0.552 0.000 2.080 734 N HA -0.241 4.499 4.740 -0.001 0.000 0.189 734 N C 1.819 177.250 175.510 -0.132 0.000 1.036 734 N CA 1.343 54.234 53.050 -0.266 0.000 0.846 734 N CB -0.449 37.988 38.487 -0.083 0.000 1.015 734 N HN 0.260 nan 8.380 nan 0.000 0.423 735 Y N 1.637 121.823 120.300 -0.190 0.000 2.102 735 Y HA -0.336 4.213 4.550 -0.001 0.000 0.280 735 Y C 2.936 178.810 175.900 -0.044 0.000 1.178 735 Y CA 1.640 59.688 58.100 -0.087 0.000 1.146 735 Y CB -0.597 37.809 38.460 -0.090 0.000 0.968 735 Y HN 0.165 nan 8.280 nan 0.000 0.504 736 C N -0.037 119.305 119.300 0.071 0.000 2.413 736 C HA -0.213 4.247 4.460 -0.001 0.000 0.276 736 C C 2.584 177.667 174.990 0.154 0.000 1.248 736 C CA 1.274 60.357 59.018 0.107 0.000 1.742 736 C CB -1.894 25.830 27.740 -0.026 0.000 2.017 736 C HN 0.599 nan 8.230 nan 0.000 0.481 737 F N 0.898 120.908 119.950 0.098 0.000 2.113 737 F HA -0.046 4.480 4.527 -0.001 0.000 0.297 737 F C 2.667 178.514 175.800 0.079 0.000 1.103 737 F CA 1.132 59.181 58.000 0.081 0.000 1.248 737 F CB -1.539 37.473 39.000 0.021 0.000 0.999 737 F HN 0.203 nan 8.300 nan 0.000 0.475 738 Q N 0.138 120.040 119.800 0.170 0.000 2.096 738 Q HA -0.149 4.190 4.340 -0.001 0.000 0.204 738 Q C 2.227 178.224 176.000 -0.006 0.000 0.982 738 Q CA 2.154 57.974 55.803 0.029 0.000 0.850 738 Q CB -1.363 27.312 28.738 -0.106 0.000 0.901 738 Q HN 0.379 nan 8.270 nan 0.000 0.422 739 T N 0.770 115.318 114.554 -0.010 0.000 2.777 739 T HA -0.098 4.252 4.350 -0.001 0.000 0.266 739 T C 1.499 176.292 174.700 0.154 0.000 1.040 739 T CA 0.972 63.117 62.100 0.075 0.000 1.141 739 T CB -0.367 68.609 68.868 0.181 0.000 0.868 739 T HN 0.220 nan 8.240 nan 0.000 0.444 740 F N 1.331 121.270 119.950 -0.019 0.000 2.113 740 F HA -0.004 4.522 4.527 -0.001 0.000 0.297 740 F C 1.743 177.466 175.800 -0.127 0.000 1.103 740 F CA 0.937 58.791 58.000 -0.244 0.000 1.248 740 F CB -0.258 38.561 39.000 -0.303 0.000 0.999 740 F HN -0.018 nan 8.300 nan 0.000 0.475 741 L N 0.245 121.502 121.223 0.057 0.000 2.022 741 L HA -0.150 4.190 4.340 -0.001 0.000 0.204 741 L C 2.227 179.058 176.870 -0.064 0.000 1.076 741 L CA 1.778 56.597 54.840 -0.036 0.000 0.749 741 L CB -1.698 40.401 42.059 0.066 0.000 0.903 741 L HN 0.099 nan 8.230 nan 0.000 0.439 742 D N 0.531 120.921 120.400 -0.017 0.000 2.271 742 D HA -0.126 4.514 4.640 -0.001 0.000 0.207 742 D C 1.153 177.437 176.300 -0.026 0.000 0.983 742 D CA 0.998 54.986 54.000 -0.021 0.000 0.878 742 D CB 0.118 40.907 40.800 -0.019 0.000 0.920 742 D HN 0.280 nan 8.370 nan 0.000 0.479 746 S N 2.297 118.044 115.700 0.079 0.000 2.593 746 S HA 0.346 4.816 4.470 -0.001 0.000 0.300 746 S C -0.295 174.485 174.600 0.301 0.000 1.267 746 S CA 0.466 58.744 58.200 0.129 0.000 1.065 746 S CB -0.317 62.921 63.200 0.064 0.000 0.807 746 S HN 0.366 nan 8.310 nan 0.000 0.499 747 I N 1.139 121.907 120.570 0.331 0.000 2.743 747 I HA 0.457 4.626 4.170 -0.001 0.000 0.292 747 I C -0.380 175.943 176.117 0.345 0.000 1.343 747 I CA -0.471 61.068 61.300 0.398 0.000 1.038 747 I CB 1.488 39.677 38.000 0.315 0.000 1.311 747 I HN 0.620 nan 8.210 nan 0.000 0.426 748 E N 6.408 126.724 120.200 0.193 0.000 2.289 748 E HA 0.499 4.848 4.350 -0.001 0.000 0.278 748 E C -2.012 174.625 176.600 0.061 0.000 1.032 748 E CA 0.058 56.545 56.400 0.145 0.000 0.854 748 E CB 1.132 30.863 29.700 0.052 0.000 1.046 748 E HN 0.387 nan 8.360 nan 0.000 0.409 749 F N 2.441 122.430 119.950 0.065 0.000 2.565 749 F HA 0.565 5.092 4.527 -0.001 0.000 0.313 749 F C -1.881 173.963 175.800 0.073 0.000 1.091 749 F CA -1.864 56.192 58.000 0.093 0.000 0.915 749 F CB 2.965 42.096 39.000 0.218 0.000 1.208 749 F HN 0.387 nan 8.300 nan 0.000 0.453 750 P HA 0.281 nan 4.420 nan 0.000 0.278 750 P C -0.018 177.361 177.300 0.133 0.000 1.266 750 P CA -0.293 62.877 63.100 0.116 0.000 0.807 750 P CB 1.230 32.957 31.700 0.044 0.000 1.094 751 E N -0.283 119.967 120.200 0.083 0.000 2.012 751 E HA -0.219 4.131 4.350 -0.001 0.000 0.197 751 E C 1.777 178.395 176.600 0.030 0.000 1.007 751 E CA 1.361 57.799 56.400 0.064 0.000 0.816 751 E CB -0.395 29.331 29.700 0.044 0.000 0.762 751 E HN 0.287 nan 8.360 nan 0.000 0.451 752 M N 0.917 120.519 119.600 0.004 0.000 2.089 752 M HA -0.214 4.266 4.480 -0.001 0.000 0.257 752 M C 1.913 178.141 176.300 -0.119 0.000 1.071 752 M CA 1.630 56.903 55.300 -0.045 0.000 1.096 752 M CB -0.285 32.292 32.600 -0.039 0.000 1.330 752 M HN 0.082 nan 8.290 nan 0.000 0.403 753 L N -1.272 119.895 121.223 -0.094 0.000 2.044 753 L HA -0.113 4.227 4.340 -0.001 0.000 0.205 753 L C 2.536 179.288 176.870 -0.197 0.000 1.075 753 L CA 1.085 55.812 54.840 -0.189 0.000 0.747 753 L CB -1.359 40.712 42.059 0.020 0.000 0.903 753 L HN 0.423 nan 8.230 nan 0.000 0.435 754 A N 0.263 123.065 122.820 -0.031 0.000 1.884 754 A HA -0.282 4.038 4.320 -0.001 0.000 0.219 754 A C 2.147 179.635 177.584 -0.160 0.000 1.197 754 A CA 2.082 54.077 52.037 -0.072 0.000 0.637 754 A CB -0.652 18.460 19.000 0.187 0.000 0.827 754 A HN 0.453 nan 8.150 nan 0.000 0.450 755 E N -0.580 119.571 120.200 -0.083 0.000 2.021 755 E HA -0.209 4.141 4.350 -0.001 0.000 0.200 755 E C 2.025 178.546 176.600 -0.131 0.000 1.015 755 E CA 1.511 57.866 56.400 -0.075 0.000 0.824 755 E CB -0.379 29.293 29.700 -0.047 0.000 0.762 755 E HN 0.683 nan 8.360 nan 0.000 0.454 756 I N 1.086 121.540 120.570 -0.195 0.000 2.151 756 I HA -0.334 3.835 4.170 -0.001 0.000 0.243 756 I C 2.480 178.491 176.117 -0.176 0.000 1.080 756 I CA 1.162 62.323 61.300 -0.231 0.000 1.339 756 I CB -0.337 37.360 38.000 -0.505 0.000 1.039 756 I HN 0.169 nan 8.210 nan 0.000 0.409 757 I N 0.262 120.662 120.570 -0.283 0.000 2.076 757 I HA -0.314 3.855 4.170 -0.001 0.000 0.237 757 I C 2.568 178.520 176.117 -0.275 0.000 1.059 757 I CA 1.967 63.123 61.300 -0.240 0.000 1.317 757 I CB -0.730 36.871 38.000 -0.664 0.000 1.037 757 I HN 0.233 nan 8.210 nan 0.000 0.398 758 T N 0.525 114.891 114.554 -0.313 0.000 2.778 758 T HA -0.223 4.127 4.350 -0.001 0.000 0.269 758 T C 1.739 176.392 174.700 -0.078 0.000 1.050 758 T CA 1.602 63.624 62.100 -0.130 0.000 1.137 758 T CB -0.465 68.399 68.868 -0.007 0.000 0.860 758 T HN 0.380 nan 8.240 nan 0.000 0.468 759 N N 0.143 118.808 118.700 -0.059 0.000 2.354 759 N HA -0.069 4.671 4.740 -0.001 0.000 0.179 759 N C 1.748 177.272 175.510 0.025 0.000 1.021 759 N CA 0.661 53.708 53.050 -0.006 0.000 0.887 759 N CB 0.107 38.601 38.487 0.012 0.000 0.974 759 N HN 0.332 nan 8.380 nan 0.000 0.437 760 Q N 0.559 120.376 119.800 0.028 0.000 2.302 760 Q HA 0.135 4.475 4.340 -0.001 0.000 0.202 760 Q C 2.219 178.206 176.000 -0.021 0.000 0.936 760 Q CA -0.027 55.829 55.803 0.088 0.000 0.886 760 Q CB 0.169 29.058 28.738 0.252 0.000 0.986 760 Q HN 0.452 nan 8.270 nan 0.000 0.487 761 I N 1.710 122.152 120.570 -0.212 0.000 2.145 761 I HA -0.279 3.890 4.170 -0.001 0.000 0.244 761 I C -0.728 175.328 176.117 -0.101 0.000 1.075 761 I CA 1.512 62.607 61.300 -0.342 0.000 1.332 761 I CB -1.216 36.531 38.000 -0.423 0.000 1.033 761 I HN 0.147 nan 8.210 nan 0.000 0.410 762 P HA -0.106 nan 4.420 nan 0.000 0.222 762 P C 1.401 178.701 177.300 -0.001 0.000 1.153 762 P CA 1.268 64.356 63.100 -0.020 0.000 0.798 762 P CB 0.054 31.747 31.700 -0.012 0.000 0.796 763 K N -1.317 119.098 120.400 0.024 0.000 2.007 763 K HA -0.135 4.185 4.320 -0.001 0.000 0.206 763 K C 2.229 178.832 176.600 0.005 0.000 1.047 763 K CA 1.034 57.340 56.287 0.031 0.000 0.937 763 K CB -0.720 31.827 32.500 0.078 0.000 0.718 763 K HN -0.001 nan 8.250 nan 0.000 0.438 764 Y N 1.047 121.307 120.300 -0.067 0.000 2.128 764 Y HA -0.236 4.313 4.550 -0.001 0.000 0.284 764 Y C 2.155 178.034 175.900 -0.034 0.000 1.154 764 Y CA 1.823 59.897 58.100 -0.043 0.000 1.149 764 Y CB -0.301 38.175 38.460 0.026 0.000 0.976 764 Y HN -0.029 nan 8.280 nan 0.000 0.505 765 S N -0.103 115.578 115.700 -0.032 0.000 2.419 765 S HA -0.187 4.283 4.470 -0.001 0.000 0.233 765 S C 1.898 176.413 174.600 -0.143 0.000 1.016 765 S CA 1.311 59.453 58.200 -0.096 0.000 0.974 765 S CB -0.943 62.254 63.200 -0.005 0.000 0.786 765 S HN 0.765 nan 8.310 nan 0.000 0.492 766 N N -0.055 118.577 118.700 -0.113 0.000 2.299 766 N HA 0.366 5.105 4.740 -0.001 0.000 0.187 766 N C 1.293 176.738 175.510 -0.108 0.000 1.099 766 N CA 0.762 53.760 53.050 -0.088 0.000 0.867 766 N CB -0.416 38.042 38.487 -0.048 0.000 0.974 766 N HN 0.554 nan 8.380 nan 0.000 0.477 767 G N -2.120 106.583 108.800 -0.162 0.000 2.143 767 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.249 767 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.249 767 G C 0.983 175.828 174.900 -0.091 0.000 0.981 767 G CA 1.250 46.258 45.100 -0.153 0.000 0.665 767 G HN 1.321 nan 8.290 nan 0.000 0.528 768 N N -0.344 118.318 118.700 -0.063 0.000 2.635 768 N HA 0.350 5.089 4.740 -0.001 0.000 0.191 768 N C 1.068 176.585 175.510 0.011 0.000 1.155 768 N CA 1.303 54.347 53.050 -0.011 0.000 0.927 768 N CB -0.037 38.466 38.487 0.026 0.000 0.976 768 N HN 0.692 nan 8.380 nan 0.000 0.448 769 I N 0.114 120.645 120.570 -0.064 0.000 2.396 769 I HA 0.190 4.359 4.170 -0.001 0.000 0.292 769 I C 0.102 176.204 176.117 -0.024 0.000 0.999 769 I CA -0.586 60.667 61.300 -0.080 0.000 1.310 769 I CB 1.829 39.687 38.000 -0.236 0.000 1.404 769 I HN 0.219 nan 8.210 nan 0.000 0.496 770 K N 7.054 127.472 120.400 0.030 0.000 2.483 770 K HA 0.353 4.672 4.320 -0.001 0.000 0.256 770 K C -0.997 175.603 176.600 0.000 0.000 0.961 770 K CA -0.722 55.565 56.287 -0.000 0.000 0.873 770 K CB 0.940 33.439 32.500 -0.001 0.000 1.107 770 K HN 0.435 nan 8.250 nan 0.000 0.432 771 K N 4.746 125.105 120.400 -0.069 0.000 2.310 771 K HA 0.200 4.520 4.320 -0.001 0.000 0.290 771 K C -0.243 176.245 176.600 -0.187 0.000 1.077 771 K CA -0.255 55.924 56.287 -0.181 0.000 0.922 771 K CB 0.644 32.838 32.500 -0.510 0.000 1.057 771 K HN 0.465 nan 8.250 nan 0.000 0.479 772 L N 5.467 126.670 121.223 -0.033 0.000 2.410 772 L HA 0.242 4.581 4.340 -0.001 0.000 0.273 772 L C -0.073 176.814 176.870 0.028 0.000 1.152 772 L CA -0.178 54.652 54.840 -0.017 0.000 0.855 772 L CB -0.021 42.051 42.059 0.021 0.000 1.129 772 L HN 0.396 nan 8.230 nan 0.000 0.463 773 L N 1.714 122.917 121.223 -0.033 0.000 2.333 773 L HA 0.396 4.736 4.340 -0.001 0.000 0.263 773 L C 0.107 176.949 176.870 -0.047 0.000 1.014 773 L CA -0.674 54.212 54.840 0.077 0.000 0.820 773 L CB 1.687 43.806 42.059 0.099 0.000 1.352 773 L HN 0.409 nan 8.230 nan 0.000 0.421 774 F N -0.865 119.097 119.950 0.020 0.000 2.512 774 F HA 0.049 4.576 4.527 -0.001 0.000 0.296 774 F C 1.190 176.777 175.800 -0.355 0.000 1.110 774 F CA 0.566 58.470 58.000 -0.160 0.000 1.446 774 F CB 0.214 39.078 39.000 -0.227 0.000 1.092 774 F HN 0.385 nan 8.300 nan 0.000 0.554 775 H N 0.259 119.418 119.070 0.149 0.000 2.348 775 H HA 0.234 4.789 4.556 -0.001 0.000 0.232 775 H C -0.033 175.337 175.328 0.070 0.000 1.419 775 H CA -0.371 55.732 56.048 0.091 0.000 1.416 775 H CB 0.337 30.121 29.762 0.037 0.000 1.510 775 H HN 0.074 nan 8.280 nan 0.000 0.507 776 Q N 0.000 119.864 119.800 0.107 0.000 2.315 776 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 776 Q CA 0.000 55.845 55.803 0.070 0.000 1.022 776 Q CB 0.000 28.753 28.738 0.026 0.000 1.108 776 Q HN 0.000 nan 8.270 nan 0.000 0.481