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 2x9e_1_A DATA FIRST_RESID 515 DATA SEQUENCE NECISVKGRI YSILKQIGSG GSSKVFQVLN EKKQIYAIKY VNLEEADNQT DATA SEQUENCE LDSYRNEIAY LNKLQQHSDK IIRLYDYEIT DQYIYMVMEC GNIDLNSWLK DATA SEQUENCE KKKSIDPWER KSYWKNMLEA VHTIHQHGIV HSDLKPANFL IVDGMLKLID DATA SEQUENCE FGIANXXXXX XXXXXXXXXX GTVNYMPPEA IKDMXXXXXX XXXXXXISPK DATA SEQUENCE SDVWSLGCIL YYMTYGKTPF QQIINQISKL HAIIDPNHEI EFPDIPEKDL DATA SEQUENCE QDVLKCCLKR DPKQRISIPE LLAHPYVQIQ T 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 515 N HA 0.000 nan 4.740 nan 0.000 0.220 515 N C 0.000 175.483 175.510 -0.045 0.000 1.280 515 N CA 0.000 53.034 53.050 -0.026 0.000 0.885 515 N CB 0.000 38.476 38.487 -0.019 0.000 1.341 516 E N 1.987 122.148 120.200 -0.065 0.000 2.378 516 E HA 0.735 5.092 4.350 0.013 0.000 0.265 516 E C -0.859 175.668 176.600 -0.121 0.000 0.932 516 E CA -0.671 55.672 56.400 -0.095 0.000 0.795 516 E CB 1.786 31.416 29.700 -0.115 0.000 1.296 516 E HN 0.459 nan 8.360 nan 0.000 0.438 517 C N 0.102 119.320 119.300 -0.136 0.000 3.108 517 C HA 0.746 5.213 4.460 0.013 0.000 0.321 517 C C -0.338 174.540 174.990 -0.187 0.000 1.357 517 C CA -0.659 58.277 59.018 -0.136 0.000 1.562 517 C CB 0.957 28.636 27.740 -0.101 0.000 2.003 517 C HN 0.718 nan 8.230 nan 0.000 0.460 518 I N 1.279 121.747 120.570 -0.170 0.000 2.607 518 I HA 0.369 4.547 4.170 0.013 0.000 0.290 518 I C -0.362 175.655 176.117 -0.168 0.000 1.129 518 I CA 0.062 61.199 61.300 -0.272 0.000 1.042 518 I CB 1.961 39.708 38.000 -0.422 0.000 1.242 518 I HN 0.651 nan 8.210 nan 0.000 0.421 519 S N 6.124 121.699 115.700 -0.208 0.000 2.438 519 S HA 0.664 5.142 4.470 0.013 0.000 0.293 519 S C -0.855 173.679 174.600 -0.110 0.000 1.141 519 S CA -0.365 57.774 58.200 -0.102 0.000 1.080 519 S CB 0.777 63.939 63.200 -0.064 0.000 0.978 519 S HN 0.355 nan 8.310 nan 0.000 0.479 520 V N 6.645 126.569 119.914 0.016 0.000 2.443 520 V HA 0.500 4.628 4.120 0.013 0.000 0.293 520 V C -0.330 175.816 176.094 0.086 0.000 1.021 520 V CA -0.982 61.350 62.300 0.054 0.000 0.848 520 V CB 1.438 33.281 31.823 0.033 0.000 0.998 520 V HN 0.988 nan 8.190 nan 0.000 0.424 521 K N 3.914 124.353 120.400 0.064 0.000 3.156 521 K HA -0.250 4.077 4.320 0.013 0.000 0.266 521 K C 1.231 177.838 176.600 0.012 0.000 0.966 521 K CA 0.965 57.267 56.287 0.024 0.000 0.719 521 K CB -1.589 30.907 32.500 -0.006 0.000 1.333 521 K HN 1.723 nan 8.250 nan 0.000 0.468 522 G N -0.574 108.233 108.800 0.012 0.000 2.212 522 G HA2 -0.388 3.580 3.960 0.013 0.000 0.266 522 G HA3 -0.388 3.580 3.960 0.013 0.000 0.266 522 G C 0.182 175.056 174.900 -0.043 0.000 0.978 522 G CA 0.910 46.002 45.100 -0.014 0.000 0.632 522 G HN 0.481 nan 8.290 nan 0.000 0.537 523 R N -0.629 119.847 120.500 -0.039 0.000 2.598 523 R HA 0.756 5.104 4.340 0.013 0.000 0.279 523 R C -0.747 175.442 176.300 -0.185 0.000 0.984 523 R CA -0.854 55.167 56.100 -0.132 0.000 0.999 523 R CB 1.195 31.414 30.300 -0.136 0.000 1.114 523 R HN 0.128 nan 8.270 nan 0.000 0.493 524 I N 1.549 121.873 120.570 -0.411 0.000 2.569 524 I HA 0.346 4.523 4.170 0.013 0.000 0.296 524 I C -1.019 174.717 176.117 -0.635 0.000 1.028 524 I CA -0.623 60.472 61.300 -0.342 0.000 1.082 524 I CB 1.448 39.322 38.000 -0.210 0.000 1.264 524 I HN 0.443 nan 8.210 nan 0.000 0.429 525 Y N 2.444 122.657 120.300 -0.144 0.000 2.477 525 Y HA 0.569 5.127 4.550 0.013 0.000 0.347 525 Y C -0.018 175.813 175.900 -0.115 0.000 0.981 525 Y CA -1.164 56.864 58.100 -0.121 0.000 1.033 525 Y CB 2.136 40.529 38.460 -0.112 0.000 1.245 525 Y HN 0.489 nan 8.280 nan 0.000 0.455 526 S N 2.704 118.431 115.700 0.046 0.000 2.438 526 S HA 0.561 5.039 4.470 0.013 0.000 0.293 526 S C -0.371 174.239 174.600 0.018 0.000 1.141 526 S CA -0.769 57.430 58.200 -0.002 0.000 1.080 526 S CB 0.097 63.287 63.200 -0.017 0.000 0.978 526 S HN 0.585 nan 8.310 nan 0.000 0.479 527 I N 3.185 123.729 120.570 -0.044 0.000 3.017 527 I HA -0.133 4.044 4.170 0.013 0.000 0.310 527 I C 0.994 177.133 176.117 0.037 0.000 1.220 527 I CA 0.424 61.707 61.300 -0.028 0.000 1.450 527 I CB 0.175 38.086 38.000 -0.149 0.000 1.317 527 I HN 0.755 nan 8.210 nan 0.000 0.570 528 L N 5.290 126.569 121.223 0.093 0.000 2.600 528 L HA 0.256 4.603 4.340 0.013 0.000 0.213 528 L C 0.245 177.178 176.870 0.105 0.000 1.045 528 L CA 0.203 55.094 54.840 0.085 0.000 0.863 528 L CB -0.019 42.092 42.059 0.087 0.000 1.189 528 L HN 0.654 nan 8.230 nan 0.000 0.484 529 K N 0.044 120.537 120.400 0.154 0.000 2.610 529 K HA 0.289 4.617 4.320 0.013 0.000 0.278 529 K C -1.371 175.355 176.600 0.211 0.000 0.964 529 K CA -0.757 55.626 56.287 0.160 0.000 0.859 529 K CB 1.908 34.467 32.500 0.098 0.000 1.434 529 K HN -0.138 nan 8.250 nan 0.000 0.410 530 Q N 2.049 121.949 119.800 0.167 0.000 2.288 530 Q HA 0.274 4.621 4.340 0.013 0.000 0.254 530 Q C -0.510 175.453 176.000 -0.062 0.000 0.932 530 Q CA -0.231 55.553 55.803 -0.031 0.000 0.902 530 Q CB 0.911 29.600 28.738 -0.083 0.000 1.203 530 Q HN 0.760 nan 8.270 nan 0.000 0.415 531 I N 1.973 122.464 120.570 -0.132 0.000 4.049 531 I HA 0.326 4.504 4.170 0.013 0.000 0.237 531 I C 1.003 177.069 176.117 -0.086 0.000 1.076 531 I CA -0.116 61.145 61.300 -0.066 0.000 1.610 531 I CB -0.075 37.904 38.000 -0.034 0.000 1.544 531 I HN 0.710 nan 8.210 nan 0.000 0.458 532 G N 0.484 109.216 108.800 -0.114 0.000 2.420 532 G HA2 0.506 4.474 3.960 0.013 0.000 0.284 532 G HA3 0.506 4.474 3.960 0.013 0.000 0.284 532 G C -0.873 173.957 174.900 -0.117 0.000 1.177 532 G CA 0.028 45.076 45.100 -0.087 0.000 0.841 532 G HN 0.124 nan 8.290 nan 0.000 0.527 533 S N -1.108 114.553 115.700 -0.064 0.000 2.536 533 S HA 0.712 5.189 4.470 0.013 0.000 0.287 533 S C 0.374 174.965 174.600 -0.015 0.000 1.101 533 S CA -0.024 58.148 58.200 -0.046 0.000 0.950 533 S CB 1.897 65.079 63.200 -0.031 0.000 1.056 533 S HN 1.163 nan 8.310 nan 0.000 0.481 534 G N 0.936 109.736 108.800 -0.000 0.000 5.084 534 G HA2 0.512 4.479 3.960 0.013 0.000 0.241 534 G HA3 0.512 4.479 3.960 0.013 0.000 0.241 534 G C 0.662 175.575 174.900 0.022 0.000 0.918 534 G CA 0.376 45.483 45.100 0.011 0.000 0.754 534 G HN 1.360 nan 8.290 nan 0.000 0.478 535 G N 0.945 109.759 108.800 0.023 0.000 2.866 535 G HA2 -0.213 3.755 3.960 0.013 0.000 0.274 535 G HA3 -0.213 3.755 3.960 0.013 0.000 0.274 535 G C 1.468 176.390 174.900 0.038 0.000 1.413 535 G CA 0.673 45.790 45.100 0.029 0.000 0.997 535 G HN 1.646 nan 8.290 nan 0.000 0.559 536 S N 0.875 116.593 115.700 0.029 0.000 2.859 536 S HA 0.582 5.060 4.470 0.013 0.000 0.245 536 S C 0.289 174.890 174.600 0.002 0.000 1.008 536 S CA 1.020 59.233 58.200 0.021 0.000 1.089 536 S CB -0.515 62.676 63.200 -0.015 0.000 0.798 536 S HN 1.958 nan 8.310 nan 0.000 0.477 537 S N -0.008 115.721 115.700 0.050 0.000 2.537 537 S HA 0.669 5.146 4.470 0.013 0.000 0.271 537 S C -1.356 173.300 174.600 0.093 0.000 1.148 537 S CA -1.261 56.974 58.200 0.059 0.000 0.868 537 S CB 1.544 64.743 63.200 -0.001 0.000 1.115 537 S HN 0.403 nan 8.310 nan 0.000 0.461 538 K N 0.707 121.194 120.400 0.145 0.000 2.508 538 K HA 0.767 5.095 4.320 0.013 0.000 0.260 538 K C -1.626 174.881 176.600 -0.155 0.000 0.949 538 K CA -1.027 55.214 56.287 -0.076 0.000 0.834 538 K CB 2.427 34.838 32.500 -0.148 0.000 1.365 538 K HN 0.442 nan 8.250 nan 0.000 0.437 539 V N 1.963 121.653 119.914 -0.373 0.000 2.604 539 V HA 0.566 4.694 4.120 0.013 0.000 0.305 539 V C -1.174 174.636 176.094 -0.473 0.000 1.043 539 V CA -0.838 61.321 62.300 -0.236 0.000 0.888 539 V CB 0.946 32.717 31.823 -0.086 0.000 0.995 539 V HN 0.578 nan 8.190 nan 0.000 0.429 540 F N 1.581 121.577 119.950 0.077 0.000 2.540 540 F HA 0.511 5.047 4.527 0.015 0.000 0.317 540 F C 0.158 175.996 175.800 0.063 0.000 1.104 540 F CA -0.545 57.491 58.000 0.060 0.000 0.913 540 F CB 2.019 41.050 39.000 0.052 0.000 1.170 540 F HN 0.455 nan 8.300 nan 0.000 0.450 541 Q N 3.157 123.095 119.800 0.230 0.000 2.288 541 Q HA 0.632 4.980 4.340 0.013 0.000 0.254 541 Q C -1.036 175.079 176.000 0.193 0.000 0.932 541 Q CA -0.482 55.428 55.803 0.179 0.000 0.902 541 Q CB 1.467 30.281 28.738 0.126 0.000 1.203 541 Q HN 0.711 nan 8.270 nan 0.000 0.415 542 V N 1.533 121.560 119.914 0.189 0.000 3.167 542 V HA 0.658 4.786 4.120 0.013 0.000 0.310 542 V C -1.694 174.526 176.094 0.210 0.000 1.207 542 V CA -1.126 61.281 62.300 0.178 0.000 1.059 542 V CB 2.292 34.216 31.823 0.168 0.000 1.079 542 V HN 0.736 nan 8.190 nan 0.000 0.446 543 L N 3.642 124.975 121.223 0.183 0.000 2.381 543 L HA 0.544 4.892 4.340 0.013 0.000 0.274 543 L C -0.244 176.692 176.870 0.109 0.000 0.988 543 L CA -0.282 54.650 54.840 0.154 0.000 0.824 543 L CB 1.855 43.963 42.059 0.081 0.000 1.263 543 L HN 1.182 nan 8.230 nan 0.000 0.410 544 N N 2.790 121.531 118.700 0.068 0.000 2.418 544 N HA 0.037 4.785 4.740 0.013 0.000 0.283 544 N C 0.558 175.933 175.510 -0.225 0.000 1.267 544 N CA -0.360 52.565 53.050 -0.207 0.000 0.975 544 N CB 0.999 39.299 38.487 -0.312 0.000 1.167 544 N HN 0.723 nan 8.380 nan 0.000 0.581 545 E N 0.681 120.679 120.200 -0.337 0.000 2.012 545 E HA -0.252 4.106 4.350 0.013 0.000 0.211 545 E C 0.574 177.096 176.600 -0.129 0.000 1.029 545 E CA 1.711 57.978 56.400 -0.222 0.000 0.867 545 E CB -0.194 29.366 29.700 -0.234 0.000 0.790 545 E HN 0.583 nan 8.360 nan 0.000 0.482 546 K N 0.839 121.171 120.400 -0.113 0.000 2.809 546 K HA -0.070 4.258 4.320 0.013 0.000 0.224 546 K C -0.291 176.296 176.600 -0.021 0.000 0.946 546 K CA 0.406 56.658 56.287 -0.057 0.000 1.059 546 K CB -0.029 32.444 32.500 -0.045 0.000 0.877 546 K HN 0.157 nan 8.250 nan 0.000 0.478 547 K N -0.108 120.277 120.400 -0.025 0.000 3.020 547 K HA -0.245 4.082 4.320 0.013 0.000 0.266 547 K C -0.685 175.951 176.600 0.060 0.000 1.067 547 K CA 1.092 57.386 56.287 0.012 0.000 0.780 547 K CB -1.996 30.509 32.500 0.007 0.000 1.220 547 K HN 0.561 nan 8.250 nan 0.000 0.483 548 Q N -0.063 119.798 119.800 0.102 0.000 2.221 548 Q HA 0.573 4.920 4.340 0.013 0.000 0.242 548 Q C 0.519 176.734 176.000 0.358 0.000 0.940 548 Q CA -0.657 55.278 55.803 0.220 0.000 0.896 548 Q CB 1.838 30.778 28.738 0.337 0.000 1.226 548 Q HN 0.376 nan 8.270 nan 0.000 0.463 549 I N 0.734 121.486 120.570 0.304 0.000 2.412 549 I HA 0.453 4.631 4.170 0.013 0.000 0.296 549 I C -1.608 174.623 176.117 0.190 0.000 0.987 549 I CA -0.587 60.880 61.300 0.277 0.000 1.180 549 I CB 0.774 38.844 38.000 0.117 0.000 1.340 549 I HN 0.655 nan 8.210 nan 0.000 0.455 550 Y N 4.765 125.120 120.300 0.092 0.000 2.677 550 Y HA 0.735 5.292 4.550 0.013 0.000 0.334 550 Y C -0.163 175.789 175.900 0.087 0.000 1.154 550 Y CA -1.069 57.087 58.100 0.092 0.000 1.070 550 Y CB 1.952 40.454 38.460 0.070 0.000 1.294 550 Y HN 0.622 nan 8.280 nan 0.000 0.475 551 A N 1.330 124.278 122.820 0.215 0.000 2.337 551 A HA 0.823 5.151 4.320 0.013 0.000 0.329 551 A C -1.360 176.320 177.584 0.161 0.000 1.146 551 A CA -0.583 51.551 52.037 0.162 0.000 0.800 551 A CB 0.552 19.617 19.000 0.109 0.000 1.220 551 A HN 0.628 nan 8.150 nan 0.000 0.472 552 I N 1.910 122.587 120.570 0.179 0.000 2.418 552 I HA 0.289 4.466 4.170 0.013 0.000 0.287 552 I C 0.026 176.306 176.117 0.272 0.000 1.008 552 I CA -0.427 60.993 61.300 0.201 0.000 1.104 552 I CB 1.908 40.013 38.000 0.176 0.000 1.264 552 I HN 0.661 nan 8.210 nan 0.000 0.438 553 K N 6.195 126.723 120.400 0.213 0.000 2.234 553 K HA 0.269 4.596 4.320 0.013 0.000 0.282 553 K C -1.533 175.220 176.600 0.255 0.000 1.039 553 K CA -0.325 56.070 56.287 0.180 0.000 0.928 553 K CB 1.025 33.576 32.500 0.085 0.000 1.039 553 K HN 0.488 nan 8.250 nan 0.000 0.470 554 Y N 3.375 123.738 120.300 0.105 0.000 2.409 554 Y HA 0.455 5.012 4.550 0.012 0.000 0.343 554 Y C -1.543 174.303 175.900 -0.090 0.000 0.973 554 Y CA -0.788 57.301 58.100 -0.019 0.000 1.064 554 Y CB 1.385 39.928 38.460 0.137 0.000 1.207 554 Y HN 0.192 nan 8.280 nan 0.000 0.452 555 V N 6.533 125.799 119.914 -1.080 0.000 2.525 555 V HA 0.274 4.402 4.120 0.013 0.000 0.299 555 V C -0.661 174.854 176.094 -0.966 0.000 1.034 555 V CA -1.201 60.614 62.300 -0.809 0.000 0.863 555 V CB 1.599 33.078 31.823 -0.573 0.000 0.999 555 V HN 0.882 nan 8.190 nan 0.000 0.423 556 N N 4.816 123.133 118.700 -0.638 0.000 2.444 556 N HA 0.369 5.117 4.740 0.013 0.000 0.271 556 N C -0.716 174.645 175.510 -0.247 0.000 1.069 556 N CA -0.365 52.489 53.050 -0.327 0.000 0.965 556 N CB 1.339 39.799 38.487 -0.044 0.000 1.092 556 N HN 0.709 nan 8.380 nan 0.000 0.476 557 L N 3.382 124.493 121.223 -0.187 0.000 2.825 557 L HA 0.294 4.641 4.340 0.013 0.000 0.236 557 L C 0.721 177.543 176.870 -0.080 0.000 1.301 557 L CA -0.399 54.340 54.840 -0.168 0.000 0.977 557 L CB 0.679 42.618 42.059 -0.199 0.000 1.300 557 L HN 0.410 nan 8.230 nan 0.000 0.486 558 E N 0.737 120.908 120.200 -0.047 0.000 2.166 558 E HA 0.002 4.360 4.350 0.013 0.000 0.192 558 E C 1.173 177.763 176.600 -0.016 0.000 0.967 558 E CA 0.817 57.209 56.400 -0.014 0.000 0.840 558 E CB 0.506 30.212 29.700 0.009 0.000 0.795 558 E HN 0.393 nan 8.360 nan 0.000 0.470 559 E N 0.048 120.236 120.200 -0.021 0.000 2.538 559 E HA 0.270 4.627 4.350 0.013 0.000 0.207 559 E C 0.003 176.595 176.600 -0.013 0.000 1.002 559 E CA -0.209 56.185 56.400 -0.010 0.000 0.952 559 E CB 0.414 30.112 29.700 -0.003 0.000 1.031 559 E HN 0.015 nan 8.360 nan 0.000 0.476 560 A N 3.081 125.883 122.820 -0.029 0.000 2.491 560 A HA 0.108 4.436 4.320 0.013 0.000 0.261 560 A C 0.275 177.852 177.584 -0.011 0.000 1.101 560 A CA -0.241 51.781 52.037 -0.025 0.000 0.772 560 A CB -0.083 18.878 19.000 -0.064 0.000 1.043 560 A HN 0.107 nan 8.150 nan 0.000 0.501 561 D N 2.442 122.845 120.400 0.004 0.000 2.193 561 D HA 0.105 4.753 4.640 0.013 0.000 0.249 561 D C 0.363 176.667 176.300 0.008 0.000 1.034 561 D CA -0.695 53.307 54.000 0.003 0.000 0.902 561 D CB 0.727 41.531 40.800 0.006 0.000 1.182 561 D HN 0.459 nan 8.370 nan 0.000 0.436 562 N N 0.497 119.198 118.700 0.002 0.000 2.111 562 N HA -0.302 4.445 4.740 0.013 0.000 0.197 562 N C 1.707 177.223 175.510 0.010 0.000 1.011 562 N CA 1.903 54.955 53.050 0.003 0.000 0.880 562 N CB -0.112 38.375 38.487 -0.001 0.000 1.031 562 N HN 0.578 nan 8.380 nan 0.000 0.444 563 Q N 0.417 120.222 119.800 0.009 0.000 1.891 563 Q HA -0.206 4.142 4.340 0.013 0.000 0.214 563 Q C 1.624 177.635 176.000 0.018 0.000 0.995 563 Q CA 2.221 58.029 55.803 0.007 0.000 0.866 563 Q CB -0.710 28.029 28.738 0.002 0.000 0.931 563 Q HN 0.279 nan 8.270 nan 0.000 0.422 564 T N 2.241 116.813 114.554 0.030 0.000 2.684 564 T HA -0.234 4.124 4.350 0.013 0.000 0.267 564 T C 1.898 176.678 174.700 0.133 0.000 1.032 564 T CA 1.768 63.910 62.100 0.069 0.000 1.155 564 T CB -0.431 68.488 68.868 0.085 0.000 0.857 564 T HN 0.292 nan 8.240 nan 0.000 0.457 565 L N 0.444 121.721 121.223 0.090 0.000 1.989 565 L HA -0.153 4.195 4.340 0.013 0.000 0.211 565 L C 2.628 179.554 176.870 0.093 0.000 1.071 565 L CA 1.669 56.562 54.840 0.088 0.000 0.749 565 L CB -0.402 41.670 42.059 0.021 0.000 0.890 565 L HN 0.269 nan 8.230 nan 0.000 0.431 566 D N -0.952 119.475 120.400 0.045 0.000 2.178 566 D HA -0.143 4.504 4.640 0.013 0.000 0.202 566 D C 2.293 178.604 176.300 0.018 0.000 0.974 566 D CA 1.423 55.440 54.000 0.027 0.000 0.841 566 D CB 0.229 41.035 40.800 0.010 0.000 0.953 566 D HN 0.387 nan 8.370 nan 0.000 0.478 567 S N -0.317 115.381 115.700 -0.003 0.000 2.374 567 S HA -0.237 4.240 4.470 0.013 0.000 0.227 567 S C 2.111 176.627 174.600 -0.139 0.000 1.037 567 S CA 0.911 59.058 58.200 -0.088 0.000 1.024 567 S CB -0.858 62.252 63.200 -0.150 0.000 0.861 567 S HN 0.283 nan 8.310 nan 0.000 0.456 568 Y N 2.207 122.468 120.300 -0.066 0.000 2.200 568 Y HA 0.105 4.662 4.550 0.012 0.000 0.290 568 Y C 2.892 178.736 175.900 -0.093 0.000 1.137 568 Y CA 1.363 59.410 58.100 -0.089 0.000 1.163 568 Y CB -0.278 38.124 38.460 -0.096 0.000 0.988 568 Y HN 0.201 nan 8.280 nan 0.000 0.518 569 R N -0.091 120.456 120.500 0.078 0.000 2.083 569 R HA -0.214 4.134 4.340 0.013 0.000 0.237 569 R C 2.139 178.429 176.300 -0.017 0.000 1.137 569 R CA 1.548 57.653 56.100 0.008 0.000 0.951 569 R CB -0.658 29.646 30.300 0.006 0.000 0.851 569 R HN 0.439 nan 8.270 nan 0.000 0.434 570 N N 0.908 119.612 118.700 0.008 0.000 2.043 570 N HA -0.245 4.503 4.740 0.013 0.000 0.193 570 N C 1.842 177.420 175.510 0.113 0.000 1.037 570 N CA 1.571 54.660 53.050 0.065 0.000 0.851 570 N CB 0.048 38.588 38.487 0.088 0.000 1.027 570 N HN 0.255 nan 8.380 nan 0.000 0.422 571 E N 0.502 120.706 120.200 0.007 0.000 2.085 571 E HA -0.144 4.214 4.350 0.013 0.000 0.194 571 E C 2.186 178.727 176.600 -0.098 0.000 0.994 571 E CA 1.066 57.435 56.400 -0.052 0.000 0.801 571 E CB -0.010 29.565 29.700 -0.208 0.000 0.743 571 E HN 0.347 nan 8.360 nan 0.000 0.453 572 I N 1.039 121.533 120.570 -0.127 0.000 2.127 572 I HA -0.289 3.889 4.170 0.013 0.000 0.241 572 I C 2.580 178.575 176.117 -0.203 0.000 1.075 572 I CA 1.323 62.489 61.300 -0.223 0.000 1.334 572 I CB -1.458 36.355 38.000 -0.312 0.000 1.040 572 I HN 0.241 nan 8.210 nan 0.000 0.405 573 A N 0.561 123.289 122.820 -0.152 0.000 1.884 573 A HA -0.282 4.046 4.320 0.013 0.000 0.219 573 A C 2.293 179.800 177.584 -0.128 0.000 1.197 573 A CA 1.891 53.832 52.037 -0.159 0.000 0.637 573 A CB -1.306 17.586 19.000 -0.181 0.000 0.827 573 A HN 0.398 nan 8.150 nan 0.000 0.450 574 Y N -1.047 119.226 120.300 -0.044 0.000 2.070 574 Y HA -0.187 4.371 4.550 0.013 0.000 0.279 574 Y C 2.377 178.345 175.900 0.113 0.000 1.134 574 Y CA 1.729 59.856 58.100 0.045 0.000 1.113 574 Y CB -0.550 38.011 38.460 0.168 0.000 0.981 574 Y HN 0.356 nan 8.280 nan 0.000 0.487 575 L N 1.004 122.323 121.223 0.160 0.000 1.978 575 L HA -0.338 4.010 4.340 0.013 0.000 0.218 575 L C 2.090 178.965 176.870 0.009 0.000 1.075 575 L CA 2.552 57.351 54.840 -0.069 0.000 0.767 575 L CB -1.243 40.523 42.059 -0.489 0.000 0.890 575 L HN 0.325 nan 8.230 nan 0.000 0.434 576 N N -0.407 118.256 118.700 -0.060 0.000 2.091 576 N HA -0.325 4.423 4.740 0.013 0.000 0.193 576 N C 1.859 177.379 175.510 0.018 0.000 1.021 576 N CA 2.180 55.214 53.050 -0.026 0.000 0.862 576 N CB -0.279 38.172 38.487 -0.061 0.000 1.018 576 N HN 0.508 nan 8.380 nan 0.000 0.429 577 K N 0.516 120.916 120.400 0.000 0.000 2.007 577 K HA 0.065 4.393 4.320 0.013 0.000 0.206 577 K C 1.549 178.159 176.600 0.016 0.000 1.047 577 K CA 1.231 57.515 56.287 -0.006 0.000 0.937 577 K CB -0.536 31.906 32.500 -0.098 0.000 0.718 577 K HN 0.308 nan 8.250 nan 0.000 0.438 578 L N 1.638 122.847 121.223 -0.023 0.000 2.749 578 L HA -0.045 4.302 4.340 0.013 0.000 0.245 578 L C 1.973 178.899 176.870 0.093 0.000 1.156 578 L CA 0.073 54.843 54.840 -0.116 0.000 0.890 578 L CB -0.445 41.526 42.059 -0.148 0.000 1.036 578 L HN 0.345 nan 8.230 nan 0.000 0.441 579 Q N 0.605 120.476 119.800 0.119 0.000 2.016 579 Q HA -0.182 4.166 4.340 0.013 0.000 0.200 579 Q C 1.305 177.380 176.000 0.123 0.000 0.978 579 Q CA 1.423 57.284 55.803 0.096 0.000 0.833 579 Q CB -0.090 28.682 28.738 0.057 0.000 0.895 579 Q HN 0.543 nan 8.270 nan 0.000 0.427 580 Q N -0.123 119.772 119.800 0.157 0.000 2.247 580 Q HA 0.057 4.404 4.340 0.013 0.000 0.234 580 Q C 0.258 176.274 176.000 0.027 0.000 0.899 580 Q CA 0.403 56.252 55.803 0.077 0.000 0.951 580 Q CB 0.013 28.767 28.738 0.028 0.000 1.057 580 Q HN 0.397 nan 8.270 nan 0.000 0.444 581 H N -1.557 117.525 119.070 0.021 0.000 2.788 581 H HA 0.385 4.949 4.556 0.013 0.000 0.262 581 H C -0.215 175.128 175.328 0.025 0.000 0.968 581 H CA 0.251 56.316 56.048 0.030 0.000 1.218 581 H CB 1.157 30.939 29.762 0.033 0.000 1.443 581 H HN 0.129 nan 8.280 nan 0.000 0.478 582 S N 0.381 116.165 115.700 0.140 0.000 2.592 582 S HA 0.069 4.547 4.470 0.013 0.000 0.275 582 S C -0.228 174.408 174.600 0.060 0.000 1.169 582 S CA -0.709 57.541 58.200 0.084 0.000 0.958 582 S CB 0.911 64.156 63.200 0.075 0.000 1.095 582 S HN 0.442 nan 8.310 nan 0.000 0.471 583 D N 3.056 123.483 120.400 0.044 0.000 2.378 583 D HA -0.055 4.593 4.640 0.013 0.000 0.222 583 D C 0.339 176.657 176.300 0.031 0.000 0.980 583 D CA 0.453 54.473 54.000 0.033 0.000 0.907 583 D CB 0.171 40.988 40.800 0.028 0.000 0.899 583 D HN 0.315 nan 8.370 nan 0.000 0.527 584 K N 0.648 121.071 120.400 0.039 0.000 2.570 584 K HA 0.340 4.668 4.320 0.013 0.000 0.210 584 K C 0.209 176.841 176.600 0.053 0.000 1.048 584 K CA -0.246 56.066 56.287 0.043 0.000 1.167 584 K CB 1.018 33.544 32.500 0.043 0.000 0.892 584 K HN 0.316 nan 8.250 nan 0.000 0.480 585 I N 0.738 121.337 120.570 0.049 0.000 2.608 585 I HA 0.330 4.508 4.170 0.013 0.000 0.295 585 I C 0.233 176.360 176.117 0.018 0.000 1.049 585 I CA -1.363 59.974 61.300 0.063 0.000 1.063 585 I CB 2.286 40.359 38.000 0.122 0.000 1.248 585 I HN -0.044 nan 8.210 nan 0.000 0.424 586 I N 4.590 125.153 120.570 -0.011 0.000 2.815 586 I HA 0.042 4.220 4.170 0.013 0.000 0.291 586 I C 0.176 176.237 176.117 -0.093 0.000 1.209 586 I CA -0.073 61.195 61.300 -0.053 0.000 1.431 586 I CB 0.205 38.164 38.000 -0.067 0.000 1.351 586 I HN 0.504 nan 8.210 nan 0.000 0.585 587 R N 6.413 126.819 120.500 -0.157 0.000 2.490 587 R HA 0.362 4.709 4.340 0.013 0.000 0.280 587 R C -0.867 175.225 176.300 -0.347 0.000 1.077 587 R CA -0.746 55.175 56.100 -0.299 0.000 1.065 587 R CB 0.543 30.526 30.300 -0.527 0.000 1.003 587 R HN 0.531 nan 8.270 nan 0.000 0.470 588 L N 3.598 124.646 121.223 -0.291 0.000 2.345 588 L HA 0.301 4.649 4.340 0.013 0.000 0.274 588 L C -0.510 176.299 176.870 -0.101 0.000 0.999 588 L CA -0.218 54.528 54.840 -0.156 0.000 0.849 588 L CB 0.895 42.920 42.059 -0.056 0.000 1.220 588 L HN 0.540 nan 8.230 nan 0.000 0.422 589 Y N 1.903 122.286 120.300 0.139 0.000 2.243 589 Y HA 0.234 4.791 4.550 0.012 0.000 0.293 589 Y C 0.864 176.844 175.900 0.132 0.000 1.124 589 Y CA 0.671 58.861 58.100 0.151 0.000 1.159 589 Y CB 0.265 38.851 38.460 0.210 0.000 1.008 589 Y HN 0.704 nan 8.280 nan 0.000 0.527 590 D N -2.581 117.996 120.400 0.295 0.000 2.653 590 D HA 0.272 4.920 4.640 0.013 0.000 0.258 590 D C -1.807 174.638 176.300 0.242 0.000 1.252 590 D CA -0.749 53.369 54.000 0.196 0.000 0.777 590 D CB 1.168 42.037 40.800 0.116 0.000 1.339 590 D HN -0.073 nan 8.370 nan 0.000 0.422 591 Y N -0.771 119.587 120.300 0.096 0.000 2.571 591 Y HA 0.711 5.269 4.550 0.013 0.000 0.341 591 Y C -1.261 174.709 175.900 0.116 0.000 1.076 591 Y CA -0.968 57.194 58.100 0.104 0.000 1.029 591 Y CB 1.482 39.986 38.460 0.074 0.000 1.308 591 Y HN 0.267 nan 8.280 nan 0.000 0.461 592 E N 3.170 123.534 120.200 0.274 0.000 2.238 592 E HA 0.665 5.022 4.350 0.013 0.000 0.267 592 E C -1.881 174.905 176.600 0.310 0.000 0.887 592 E CA -1.159 55.377 56.400 0.227 0.000 0.769 592 E CB 2.468 32.348 29.700 0.301 0.000 1.187 592 E HN 0.825 nan 8.360 nan 0.000 0.416 593 I N 3.390 124.073 120.570 0.189 0.000 2.571 593 I HA 0.397 4.575 4.170 0.013 0.000 0.289 593 I C -0.952 175.101 176.117 -0.107 0.000 1.115 593 I CA -0.104 61.231 61.300 0.059 0.000 1.045 593 I CB 1.846 39.921 38.000 0.126 0.000 1.238 593 I HN 0.716 nan 8.210 nan 0.000 0.424 594 T N 0.970 115.324 114.554 -0.333 0.000 2.716 594 T HA 0.394 4.752 4.350 0.013 0.000 0.286 594 T C 0.229 174.723 174.700 -0.344 0.000 1.052 594 T CA -0.566 61.308 62.100 -0.377 0.000 1.024 594 T CB 1.443 69.926 68.868 -0.641 0.000 1.349 594 T HN 0.434 nan 8.240 nan 0.000 0.525 595 D N -0.015 120.233 120.400 -0.254 0.000 2.348 595 D HA 0.052 4.700 4.640 0.013 0.000 0.216 595 D C 1.556 177.756 176.300 -0.167 0.000 0.970 595 D CA 1.067 54.968 54.000 -0.166 0.000 0.889 595 D CB 0.104 40.843 40.800 -0.102 0.000 0.912 595 D HN 0.501 nan 8.370 nan 0.000 0.524 596 Q N -1.364 118.295 119.800 -0.235 0.000 2.353 596 Q HA 0.163 4.510 4.340 0.013 0.000 0.240 596 Q C -0.414 175.558 176.000 -0.047 0.000 0.868 596 Q CA 0.143 55.896 55.803 -0.083 0.000 0.944 596 Q CB 0.653 29.441 28.738 0.083 0.000 1.104 596 Q HN 0.386 nan 8.270 nan 0.000 0.531 597 Y N -2.889 117.316 120.300 -0.158 0.000 2.656 597 Y HA 0.682 5.240 4.550 0.013 0.000 0.334 597 Y C -1.335 174.391 175.900 -0.289 0.000 1.179 597 Y CA -1.961 55.954 58.100 -0.309 0.000 1.050 597 Y CB 0.886 39.166 38.460 -0.299 0.000 1.308 597 Y HN -0.208 nan 8.280 nan 0.000 0.456 598 I N 1.952 122.411 120.570 -0.185 0.000 2.569 598 I HA 0.420 4.598 4.170 0.013 0.000 0.296 598 I C -1.538 174.495 176.117 -0.141 0.000 1.028 598 I CA -0.971 60.283 61.300 -0.077 0.000 1.082 598 I CB 1.979 39.898 38.000 -0.134 0.000 1.264 598 I HN 0.563 nan 8.210 nan 0.000 0.429 599 Y N 5.432 125.874 120.300 0.238 0.000 2.364 599 Y HA 0.621 5.179 4.550 0.012 0.000 0.340 599 Y C -0.249 175.753 175.900 0.170 0.000 0.975 599 Y CA -0.645 57.571 58.100 0.194 0.000 1.089 599 Y CB 1.957 40.530 38.460 0.189 0.000 1.192 599 Y HN 0.356 nan 8.280 nan 0.000 0.454 600 M N 3.541 123.314 119.600 0.289 0.000 2.393 600 M HA 0.571 5.058 4.480 0.013 0.000 0.316 600 M C -1.228 175.176 176.300 0.173 0.000 1.087 600 M CA -0.989 54.441 55.300 0.217 0.000 0.937 600 M CB 2.016 34.691 32.600 0.126 0.000 1.668 600 M HN 0.218 nan 8.290 nan 0.000 0.438 601 V N 4.755 124.766 119.914 0.162 0.000 2.311 601 V HA 0.491 4.618 4.120 0.013 0.000 0.275 601 V C -0.023 176.236 176.094 0.276 0.000 1.022 601 V CA -0.433 61.958 62.300 0.152 0.000 0.830 601 V CB 0.438 32.305 31.823 0.074 0.000 1.012 601 V HN 0.877 nan 8.190 nan 0.000 0.452 602 M N 2.486 122.231 119.600 0.241 0.000 2.724 602 M HA 0.689 5.177 4.480 0.013 0.000 0.310 602 M C -0.145 176.310 176.300 0.257 0.000 1.217 602 M CA -0.953 54.448 55.300 0.169 0.000 0.894 602 M CB 1.626 34.250 32.600 0.040 0.000 1.719 602 M HN 0.623 nan 8.290 nan 0.000 0.479 603 E N 0.072 120.357 120.200 0.142 0.000 2.437 603 E HA 0.211 4.569 4.350 0.013 0.000 0.263 603 E C -0.917 175.705 176.600 0.038 0.000 1.030 603 E CA -0.651 55.829 56.400 0.133 0.000 0.934 603 E CB 0.696 30.430 29.700 0.056 0.000 0.943 603 E HN 0.599 nan 8.360 nan 0.000 0.444 604 C N 3.325 122.610 119.300 -0.025 0.000 2.319 604 C HA 0.701 5.168 4.460 0.013 0.000 0.335 604 C C 0.738 175.725 174.990 -0.006 0.000 1.274 604 C CA 0.056 59.074 59.018 -0.000 0.000 1.806 604 C CB -0.599 27.145 27.740 0.007 0.000 2.329 604 C HN 0.812 nan 8.230 nan 0.000 0.524 605 G N 4.544 113.348 108.800 0.007 0.000 2.642 605 G HA2 0.314 4.282 3.960 0.013 0.000 0.291 605 G HA3 0.314 4.282 3.960 0.013 0.000 0.291 605 G C 0.253 175.163 174.900 0.016 0.000 1.345 605 G CA -0.400 44.702 45.100 0.004 0.000 1.043 605 G HN 0.782 nan 8.290 nan 0.000 0.528 606 N N -1.352 117.358 118.700 0.016 0.000 2.349 606 N HA 0.265 5.012 4.740 0.013 0.000 0.180 606 N C 0.513 176.054 175.510 0.053 0.000 1.024 606 N CA 0.478 53.550 53.050 0.036 0.000 0.869 606 N CB 0.602 39.110 38.487 0.036 0.000 1.022 606 N HN 0.394 nan 8.380 nan 0.000 0.433 607 I N -0.494 120.101 120.570 0.042 0.000 3.105 607 I HA 0.070 4.248 4.170 0.013 0.000 0.309 607 I C -1.699 174.440 176.117 0.037 0.000 1.438 607 I CA -0.906 60.434 61.300 0.066 0.000 0.938 607 I CB 1.922 40.006 38.000 0.139 0.000 1.328 607 I HN 0.059 nan 8.210 nan 0.000 0.522 608 D N 3.129 123.562 120.400 0.055 0.000 2.332 608 D HA 0.121 4.769 4.640 0.013 0.000 0.252 608 D C 0.614 176.947 176.300 0.055 0.000 1.050 608 D CA -0.560 53.462 54.000 0.037 0.000 0.970 608 D CB 2.160 42.983 40.800 0.039 0.000 1.141 608 D HN 0.471 nan 8.370 nan 0.000 0.485 609 L N 1.708 122.942 121.223 0.020 0.000 2.093 609 L HA -0.121 4.227 4.340 0.013 0.000 0.208 609 L C 1.968 178.882 176.870 0.074 0.000 1.085 609 L CA 1.761 56.597 54.840 -0.007 0.000 0.755 609 L CB -1.360 40.637 42.059 -0.102 0.000 0.904 609 L HN 0.616 nan 8.230 nan 0.000 0.435 610 N N -1.524 117.211 118.700 0.059 0.000 2.084 610 N HA -0.191 4.557 4.740 0.013 0.000 0.190 610 N C 1.852 177.414 175.510 0.086 0.000 1.030 610 N CA 1.581 54.665 53.050 0.056 0.000 0.849 610 N CB -0.012 38.511 38.487 0.061 0.000 1.012 610 N HN 0.336 nan 8.380 nan 0.000 0.423 611 S N -0.483 115.279 115.700 0.103 0.000 2.351 611 S HA -0.193 4.285 4.470 0.013 0.000 0.220 611 S C 1.415 176.092 174.600 0.129 0.000 1.035 611 S CA 1.315 59.578 58.200 0.106 0.000 1.031 611 S CB -0.801 62.463 63.200 0.108 0.000 0.928 611 S HN 0.553 nan 8.310 nan 0.000 0.433 612 W N 2.229 123.529 121.300 0.000 0.000 2.313 612 W HA -0.131 4.538 4.660 0.015 0.000 0.293 612 W C 1.756 178.281 176.519 0.011 0.000 1.216 612 W CA 1.053 58.405 57.345 0.012 0.000 1.223 612 W CB -0.272 29.190 29.460 0.004 0.000 1.138 612 W HN 0.169 nan 8.180 nan 0.000 0.535 613 L N 0.249 121.553 121.223 0.135 0.000 2.023 613 L HA -0.175 4.172 4.340 0.013 0.000 0.205 613 L C 2.333 179.194 176.870 -0.017 0.000 1.073 613 L CA 1.858 56.697 54.840 -0.001 0.000 0.745 613 L CB -1.491 40.506 42.059 -0.102 0.000 0.900 613 L HN 0.006 nan 8.230 nan 0.000 0.435 614 K N 0.362 120.784 120.400 0.035 0.000 2.020 614 K HA -0.275 4.053 4.320 0.013 0.000 0.212 614 K C 2.041 178.634 176.600 -0.013 0.000 1.050 614 K CA 2.029 58.348 56.287 0.053 0.000 0.929 614 K CB -0.217 32.321 32.500 0.064 0.000 0.714 614 K HN 0.165 nan 8.250 nan 0.000 0.443 615 K N 1.582 121.944 120.400 -0.064 0.000 2.148 615 K HA -0.112 4.216 4.320 0.013 0.000 0.204 615 K C 0.643 177.114 176.600 -0.216 0.000 1.050 615 K CA 1.000 57.216 56.287 -0.118 0.000 0.942 615 K CB 0.128 32.556 32.500 -0.120 0.000 0.724 615 K HN -0.208 nan 8.250 nan 0.000 0.446 616 K N 0.918 121.104 120.400 -0.357 0.000 2.218 616 K HA 0.103 4.431 4.320 0.013 0.000 0.276 616 K C -0.297 176.172 176.600 -0.217 0.000 1.022 616 K CA -0.032 55.976 56.287 -0.465 0.000 0.946 616 K CB 1.305 33.230 32.500 -0.958 0.000 1.000 616 K HN -0.114 nan 8.250 nan 0.000 0.468 617 K N 1.044 121.350 120.400 -0.157 0.000 2.564 617 K HA 0.204 4.532 4.320 0.013 0.000 0.201 617 K C -1.096 175.483 176.600 -0.035 0.000 1.086 617 K CA -0.065 56.187 56.287 -0.058 0.000 1.062 617 K CB 0.382 32.859 32.500 -0.038 0.000 0.849 617 K HN 0.681 nan 8.250 nan 0.000 0.529 618 S N -0.144 115.522 115.700 -0.057 0.000 2.566 618 S HA 0.604 5.082 4.470 0.013 0.000 0.273 618 S C -0.452 174.169 174.600 0.035 0.000 1.157 618 S CA -0.831 57.368 58.200 -0.003 0.000 0.938 618 S CB 1.452 64.652 63.200 -0.001 0.000 1.087 618 S HN 0.087 nan 8.310 nan 0.000 0.474 619 I N 2.196 122.819 120.570 0.088 0.000 2.437 619 I HA 0.267 4.444 4.170 0.013 0.000 0.279 619 I C -0.380 175.823 176.117 0.143 0.000 1.028 619 I CA -0.561 60.836 61.300 0.161 0.000 1.142 619 I CB 1.322 39.422 38.000 0.167 0.000 1.266 619 I HN 0.710 nan 8.210 nan 0.000 0.461 620 D N 9.255 129.759 120.400 0.173 0.000 2.662 620 D HA -0.064 4.584 4.640 0.013 0.000 0.233 620 D C -1.527 174.881 176.300 0.179 0.000 1.129 620 D CA -0.972 53.134 54.000 0.177 0.000 0.851 620 D CB 1.163 42.104 40.800 0.235 0.000 1.152 620 D HN 0.232 nan 8.370 nan 0.000 0.507 621 P HA -0.085 nan 4.420 nan 0.000 0.219 621 P C 1.161 178.547 177.300 0.143 0.000 1.146 621 P CA 0.952 64.128 63.100 0.128 0.000 0.808 621 P CB -0.072 31.698 31.700 0.116 0.000 0.779 622 W N 1.816 123.102 121.300 -0.023 0.000 2.476 622 W HA -0.095 4.572 4.660 0.012 0.000 0.281 622 W C 2.091 178.540 176.519 -0.118 0.000 1.230 622 W CA 1.070 58.380 57.345 -0.059 0.000 1.287 622 W CB -0.111 29.318 29.460 -0.051 0.000 1.108 622 W HN 0.000 nan 8.180 nan 0.000 0.567 623 E N 0.468 120.773 120.200 0.175 0.000 2.158 623 E HA -0.213 4.145 4.350 0.013 0.000 0.191 623 E C 2.217 178.451 176.600 -0.610 0.000 0.982 623 E CA 0.890 57.124 56.400 -0.277 0.000 0.823 623 E CB -0.765 28.959 29.700 0.039 0.000 0.766 623 E HN 0.361 nan 8.360 nan 0.000 0.468 624 R N 1.645 122.010 120.500 -0.225 0.000 2.073 624 R HA -0.183 4.165 4.340 0.013 0.000 0.234 624 R C 2.398 178.646 176.300 -0.088 0.000 1.134 624 R CA 1.997 58.046 56.100 -0.085 0.000 0.952 624 R CB -0.145 30.178 30.300 0.038 0.000 0.850 624 R HN 0.121 nan 8.270 nan 0.000 0.433 625 K N 0.015 120.312 120.400 -0.173 0.000 2.009 625 K HA -0.172 4.156 4.320 0.013 0.000 0.210 625 K C 2.175 178.634 176.600 -0.235 0.000 1.049 625 K CA 1.970 58.135 56.287 -0.203 0.000 0.929 625 K CB -0.357 31.893 32.500 -0.417 0.000 0.714 625 K HN 0.162 nan 8.250 nan 0.000 0.440 626 S N -0.599 114.794 115.700 -0.511 0.000 2.374 626 S HA -0.207 4.271 4.470 0.013 0.000 0.227 626 S C 1.938 176.459 174.600 -0.131 0.000 1.037 626 S CA 1.307 59.248 58.200 -0.432 0.000 1.024 626 S CB -0.480 62.295 63.200 -0.707 0.000 0.861 626 S HN 0.404 nan 8.310 nan 0.000 0.456 627 Y N 0.918 121.113 120.300 -0.176 0.000 2.070 627 Y HA -0.141 4.417 4.550 0.013 0.000 0.280 627 Y C 2.311 178.178 175.900 -0.055 0.000 1.148 627 Y CA 0.546 58.570 58.100 -0.127 0.000 1.125 627 Y CB -1.596 36.795 38.460 -0.115 0.000 0.975 627 Y HN 0.489 nan 8.280 nan 0.000 0.492 628 W N 1.671 122.973 121.300 0.003 0.000 2.304 628 W HA -0.341 4.326 4.660 0.012 0.000 0.315 628 W C 1.977 178.457 176.519 -0.065 0.000 1.233 628 W CA 2.374 59.694 57.345 -0.041 0.000 1.261 628 W CB -0.137 29.348 29.460 0.041 0.000 1.150 628 W HN 0.165 nan 8.180 nan 0.000 0.494 629 K N 0.102 120.497 120.400 -0.008 0.000 2.020 629 K HA -0.243 4.084 4.320 0.013 0.000 0.212 629 K C 1.669 178.173 176.600 -0.159 0.000 1.050 629 K CA 2.149 58.350 56.287 -0.143 0.000 0.929 629 K CB -0.838 31.593 32.500 -0.114 0.000 0.714 629 K HN 0.400 nan 8.250 nan 0.000 0.443 630 N N 0.746 119.393 118.700 -0.090 0.000 2.043 630 N HA -0.174 4.574 4.740 0.013 0.000 0.193 630 N C 2.025 177.484 175.510 -0.085 0.000 1.037 630 N CA 1.560 54.575 53.050 -0.059 0.000 0.851 630 N CB -0.172 38.311 38.487 -0.007 0.000 1.027 630 N HN 0.153 nan 8.380 nan 0.000 0.422 631 M N 0.835 120.337 119.600 -0.163 0.000 2.108 631 M HA -0.178 4.310 4.480 0.013 0.000 0.261 631 M C 2.134 178.312 176.300 -0.202 0.000 1.066 631 M CA 1.439 56.642 55.300 -0.162 0.000 1.107 631 M CB -0.639 31.717 32.600 -0.407 0.000 1.356 631 M HN 0.199 nan 8.290 nan 0.000 0.406 632 L N -0.117 120.857 121.223 -0.414 0.000 1.989 632 L HA -0.233 4.115 4.340 0.013 0.000 0.211 632 L C 2.546 179.296 176.870 -0.200 0.000 1.071 632 L CA 1.653 56.241 54.840 -0.421 0.000 0.749 632 L CB -0.886 40.834 42.059 -0.565 0.000 0.890 632 L HN 0.411 nan 8.230 nan 0.000 0.431 633 E N 0.296 120.415 120.200 -0.135 0.000 2.049 633 E HA -0.296 4.062 4.350 0.013 0.000 0.198 633 E C 2.144 178.759 176.600 0.024 0.000 1.007 633 E CA 1.593 57.982 56.400 -0.019 0.000 0.809 633 E CB -0.017 29.674 29.700 -0.015 0.000 0.749 633 E HN 0.464 nan 8.360 nan 0.000 0.450 634 A N 0.474 123.298 122.820 0.006 0.000 1.841 634 A HA -0.177 4.151 4.320 0.013 0.000 0.216 634 A C 2.476 180.050 177.584 -0.017 0.000 1.199 634 A CA 1.797 53.847 52.037 0.022 0.000 0.621 634 A CB -1.052 17.997 19.000 0.081 0.000 0.835 634 A HN 0.240 nan 8.150 nan 0.000 0.445 635 V N 0.174 120.064 119.914 -0.040 0.000 2.380 635 V HA -0.355 3.773 4.120 0.013 0.000 0.251 635 V C 2.462 178.452 176.094 -0.174 0.000 1.063 635 V CA 2.459 64.682 62.300 -0.129 0.000 1.055 635 V CB -1.133 30.549 31.823 -0.234 0.000 0.657 635 V HN 0.792 nan 8.190 nan 0.000 0.455 636 H N 0.039 118.975 119.070 -0.223 0.000 2.290 636 H HA -0.189 4.374 4.556 0.012 0.000 0.298 636 H C 2.424 177.743 175.328 -0.015 0.000 1.087 636 H CA 2.013 57.980 56.048 -0.136 0.000 1.291 636 H CB 0.059 29.758 29.762 -0.105 0.000 1.369 636 H HN 0.451 nan 8.280 nan 0.000 0.492 637 T N 1.758 116.283 114.554 -0.048 0.000 2.635 637 T HA -0.193 4.165 4.350 0.013 0.000 0.267 637 T C 2.132 176.811 174.700 -0.036 0.000 1.040 637 T CA 2.101 64.163 62.100 -0.063 0.000 1.156 637 T CB -0.445 68.404 68.868 -0.031 0.000 0.863 637 T HN 0.562 nan 8.240 nan 0.000 0.430 638 I N -0.733 119.759 120.570 -0.129 0.000 2.394 638 I HA -0.099 4.079 4.170 0.013 0.000 0.251 638 I C 2.288 178.378 176.117 -0.045 0.000 1.136 638 I CA 1.604 62.752 61.300 -0.252 0.000 1.425 638 I CB -0.778 36.961 38.000 -0.434 0.000 1.079 638 I HN 0.315 nan 8.210 nan 0.000 0.425 639 H N 1.084 120.077 119.070 -0.127 0.000 2.423 639 H HA -0.044 4.520 4.556 0.012 0.000 0.297 639 H C 1.260 176.523 175.328 -0.107 0.000 1.075 639 H CA 1.273 57.268 56.048 -0.088 0.000 1.342 639 H CB 0.064 29.812 29.762 -0.023 0.000 1.395 639 H HN 0.564 nan 8.280 nan 0.000 0.530 640 Q N 0.298 120.076 119.800 -0.037 0.000 2.344 640 Q HA -0.030 4.318 4.340 0.013 0.000 0.212 640 Q C -0.044 175.753 176.000 -0.339 0.000 0.943 640 Q CA 0.384 56.072 55.803 -0.192 0.000 0.955 640 Q CB 0.248 28.809 28.738 -0.295 0.000 1.000 640 Q HN 0.585 nan 8.270 nan 0.000 0.488 641 H N -1.879 117.115 119.070 -0.127 0.000 3.043 641 H HA 0.146 4.709 4.556 0.013 0.000 0.244 641 H C 0.931 176.188 175.328 -0.119 0.000 1.199 641 H CA 0.431 56.419 56.048 -0.100 0.000 0.956 641 H CB 1.320 31.015 29.762 -0.111 0.000 2.305 641 H HN 0.412 nan 8.280 nan 0.000 0.665 642 G N 1.583 110.343 108.800 -0.066 0.000 2.284 642 G HA2 -0.306 3.662 3.960 0.013 0.000 0.261 642 G HA3 -0.306 3.662 3.960 0.013 0.000 0.261 642 G C 0.429 175.213 174.900 -0.193 0.000 0.997 642 G CA 0.314 45.349 45.100 -0.107 0.000 0.621 642 G HN 0.366 nan 8.290 nan 0.000 0.534 643 I N 1.473 121.898 120.570 -0.243 0.000 2.396 643 I HA 0.400 4.578 4.170 0.013 0.000 0.289 643 I C 0.196 176.150 176.117 -0.273 0.000 1.056 643 I CA -0.428 60.677 61.300 -0.325 0.000 1.365 643 I CB 1.405 39.121 38.000 -0.473 0.000 1.407 643 I HN -0.102 nan 8.210 nan 0.000 0.509 644 V N 6.305 126.080 119.914 -0.232 0.000 2.444 644 V HA 0.135 4.263 4.120 0.013 0.000 0.294 644 V C 0.839 176.916 176.094 -0.029 0.000 1.022 644 V CA -0.565 61.641 62.300 -0.157 0.000 0.850 644 V CB 1.438 33.152 31.823 -0.182 0.000 0.992 644 V HN 0.713 nan 8.190 nan 0.000 0.426 645 H N 4.184 123.251 119.070 -0.006 0.000 2.326 645 H HA -0.111 4.452 4.556 0.013 0.000 0.301 645 H C 1.967 177.292 175.328 -0.004 0.000 1.081 645 H CA 2.111 58.155 56.048 -0.007 0.000 1.334 645 H CB 0.403 30.172 29.762 0.011 0.000 1.385 645 H HN 1.033 nan 8.280 nan 0.000 0.504 646 S N -0.816 115.050 115.700 0.277 0.000 2.675 646 S HA -0.250 4.228 4.470 0.013 0.000 0.258 646 S C 0.260 174.974 174.600 0.189 0.000 1.282 646 S CA 1.601 59.907 58.200 0.177 0.000 1.471 646 S CB -1.907 61.343 63.200 0.084 0.000 1.848 646 S HN 0.588 nan 8.310 nan 0.000 0.655 647 D N 1.095 121.689 120.400 0.324 0.000 2.613 647 D HA 0.550 5.197 4.640 0.013 0.000 0.312 647 D C -0.461 175.720 176.300 -0.199 0.000 1.202 647 D CA -0.383 53.691 54.000 0.122 0.000 0.825 647 D CB 0.094 41.006 40.800 0.188 0.000 1.113 647 D HN 0.606 nan 8.370 nan 0.000 0.502 648 L N 1.942 123.031 121.223 -0.223 0.000 2.295 648 L HA 0.562 4.909 4.340 0.013 0.000 0.285 648 L C 0.113 176.813 176.870 -0.283 0.000 1.035 648 L CA -0.428 54.222 54.840 -0.316 0.000 0.806 648 L CB 1.263 43.229 42.059 -0.155 0.000 1.214 648 L HN -0.019 nan 8.230 nan 0.000 0.426 649 K N 2.709 122.926 120.400 -0.305 0.000 2.556 649 K HA 0.336 4.664 4.320 0.013 0.000 0.274 649 K C -2.227 174.275 176.600 -0.163 0.000 0.966 649 K CA -1.414 54.545 56.287 -0.547 0.000 0.865 649 K CB 1.625 33.858 32.500 -0.444 0.000 1.444 649 K HN 0.013 nan 8.250 nan 0.000 0.433 650 P HA -0.257 nan 4.420 nan 0.000 0.218 650 P C 0.744 178.108 177.300 0.107 0.000 1.146 650 P CA 1.435 64.552 63.100 0.028 0.000 0.813 650 P CB 0.100 31.784 31.700 -0.027 0.000 0.778 651 A N -0.256 122.580 122.820 0.026 0.000 1.972 651 A HA -0.218 4.110 4.320 0.013 0.000 0.219 651 A C 1.813 179.389 177.584 -0.014 0.000 1.169 651 A CA 1.855 53.901 52.037 0.016 0.000 0.635 651 A CB -1.628 17.368 19.000 -0.007 0.000 0.810 651 A HN 0.250 nan 8.150 nan 0.000 0.446 652 N N -1.543 117.110 118.700 -0.078 0.000 2.521 652 N HA 0.162 4.910 4.740 0.013 0.000 0.188 652 N C -0.504 174.697 175.510 -0.515 0.000 1.146 652 N CA 0.274 53.150 53.050 -0.290 0.000 0.893 652 N CB -0.032 38.185 38.487 -0.449 0.000 0.975 652 N HN 0.496 nan 8.380 nan 0.000 0.451 653 F N -0.011 119.886 119.950 -0.088 0.000 2.507 653 F HA 0.545 5.079 4.527 0.011 0.000 0.327 653 F C -0.168 175.571 175.800 -0.102 0.000 1.068 653 F CA -1.298 56.643 58.000 -0.099 0.000 0.965 653 F CB 1.264 40.178 39.000 -0.143 0.000 1.192 653 F HN -0.229 nan 8.300 nan 0.000 0.476 654 L N 2.885 124.151 121.223 0.072 0.000 2.408 654 L HA 0.620 4.968 4.340 0.013 0.000 0.268 654 L C -1.164 175.678 176.870 -0.047 0.000 0.986 654 L CA -0.439 54.400 54.840 -0.001 0.000 0.820 654 L CB 1.626 43.678 42.059 -0.012 0.000 1.303 654 L HN 0.447 nan 8.230 nan 0.000 0.411 655 I N 5.553 126.068 120.570 -0.092 0.000 2.304 655 I HA 0.389 4.567 4.170 0.013 0.000 0.291 655 I C -0.790 175.283 176.117 -0.073 0.000 1.018 655 I CA -0.716 60.496 61.300 -0.146 0.000 1.260 655 I CB 1.340 39.181 38.000 -0.266 0.000 1.390 655 I HN 0.255 nan 8.210 nan 0.000 0.475 656 V N 5.634 125.520 119.914 -0.048 0.000 2.385 656 V HA 0.189 4.316 4.120 0.013 0.000 0.277 656 V C -0.736 175.357 176.094 -0.003 0.000 1.012 656 V CA -0.647 61.642 62.300 -0.017 0.000 0.832 656 V CB 0.976 32.795 31.823 -0.007 0.000 1.028 656 V HN 0.865 nan 8.190 nan 0.000 0.436 657 D N 3.578 123.980 120.400 0.002 0.000 2.828 657 D HA -0.181 4.466 4.640 0.013 0.000 0.241 657 D C 1.347 177.664 176.300 0.027 0.000 1.142 657 D CA 1.290 55.302 54.000 0.020 0.000 0.755 657 D CB -1.128 39.687 40.800 0.026 0.000 1.014 657 D HN 1.304 nan 8.370 nan 0.000 0.420 658 G N -0.192 108.617 108.800 0.014 0.000 2.200 658 G HA2 -0.381 3.586 3.960 0.013 0.000 0.268 658 G HA3 -0.381 3.586 3.960 0.013 0.000 0.268 658 G C 0.338 175.295 174.900 0.095 0.000 0.986 658 G CA 0.994 46.127 45.100 0.055 0.000 0.677 658 G HN 0.584 nan 8.290 nan 0.000 0.532 659 M N 0.411 120.037 119.600 0.044 0.000 2.336 659 M HA 0.662 5.149 4.480 0.013 0.000 0.342 659 M C 0.008 176.306 176.300 -0.005 0.000 1.128 659 M CA -0.831 54.493 55.300 0.039 0.000 1.016 659 M CB 0.927 33.543 32.600 0.027 0.000 1.665 659 M HN 0.043 nan 8.290 nan 0.000 0.445 660 L N 4.485 125.699 121.223 -0.015 0.000 2.326 660 L HA 0.418 4.766 4.340 0.013 0.000 0.278 660 L C -0.523 176.372 176.870 0.043 0.000 1.092 660 L CA -0.392 54.420 54.840 -0.047 0.000 0.810 660 L CB 1.334 43.319 42.059 -0.124 0.000 1.153 660 L HN 0.699 nan 8.230 nan 0.000 0.439 661 K N 2.207 122.643 120.400 0.059 0.000 2.267 661 K HA 0.518 4.846 4.320 0.013 0.000 0.246 661 K C -1.010 175.622 176.600 0.053 0.000 0.954 661 K CA -0.719 55.605 56.287 0.062 0.000 0.824 661 K CB 2.193 34.700 32.500 0.013 0.000 1.167 661 K HN 0.234 nan 8.250 nan 0.000 0.431 662 L N 3.247 124.465 121.223 -0.007 0.000 2.371 662 L HA 0.300 4.648 4.340 0.013 0.000 0.272 662 L C 0.226 177.023 176.870 -0.123 0.000 1.124 662 L CA 0.526 55.241 54.840 -0.210 0.000 0.816 662 L CB 0.488 42.464 42.059 -0.138 0.000 1.129 662 L HN 0.774 nan 8.230 nan 0.000 0.448 663 I N 1.612 122.066 120.570 -0.192 0.000 2.810 663 I HA 0.110 4.288 4.170 0.013 0.000 0.262 663 I C 0.050 176.076 176.117 -0.151 0.000 1.131 663 I CA 0.331 61.550 61.300 -0.135 0.000 1.453 663 I CB 0.011 37.936 38.000 -0.126 0.000 1.161 663 I HN 0.743 nan 8.210 nan 0.000 0.444 664 D N -1.146 119.190 120.400 -0.107 0.000 2.610 664 D HA 0.138 4.786 4.640 0.013 0.000 0.271 664 D C -0.495 175.835 176.300 0.050 0.000 1.174 664 D CA -0.470 53.413 54.000 -0.195 0.000 0.949 664 D CB 1.657 42.358 40.800 -0.166 0.000 1.430 664 D HN -0.163 nan 8.370 nan 0.000 0.467 665 F N -0.417 119.365 119.950 -0.280 0.000 2.678 665 F HA 0.388 4.923 4.527 0.012 0.000 0.305 665 F C 1.857 177.176 175.800 -0.801 0.000 1.090 665 F CA -0.106 57.656 58.000 -0.398 0.000 1.272 665 F CB -0.124 38.692 39.000 -0.307 0.000 1.060 665 F HN 0.784 nan 8.300 nan 0.000 0.576 666 G N 1.105 109.438 108.800 -0.778 0.000 2.198 666 G HA2 -0.296 3.671 3.960 0.013 0.000 0.257 666 G HA3 -0.296 3.671 3.960 0.013 0.000 0.257 666 G C 0.992 175.661 174.900 -0.384 0.000 1.042 666 G CA 0.674 45.279 45.100 -0.825 0.000 0.791 666 G HN 0.430 nan 8.290 nan 0.000 0.502 667 I N -0.298 120.090 120.570 -0.304 0.000 3.445 667 I HA 0.331 4.509 4.170 0.013 0.000 0.288 667 I C 1.864 177.825 176.117 -0.259 0.000 1.198 667 I CA 0.691 61.850 61.300 -0.236 0.000 1.417 667 I CB 0.069 37.953 38.000 -0.193 0.000 1.205 667 I HN 0.394 nan 8.210 nan 0.000 0.448 668 A N 1.345 123.950 122.820 -0.358 0.000 2.286 668 A HA 0.496 4.824 4.320 0.013 0.000 0.286 668 A C 0.144 177.479 177.584 -0.414 0.000 1.097 668 A CA -0.002 51.708 52.037 -0.545 0.000 0.821 668 A CB 0.606 19.006 19.000 -0.999 0.000 1.076 668 A HN 0.470 nan 8.150 nan 0.000 0.490 686 T N -1.140 113.473 114.554 0.098 0.000 2.824 686 T HA 0.401 4.759 4.350 0.013 0.000 0.277 686 T C 1.374 176.130 174.700 0.094 0.000 0.975 686 T CA 0.434 62.592 62.100 0.096 0.000 0.966 686 T CB 1.696 70.642 68.868 0.130 0.000 1.054 686 T HN 0.540 nan 8.240 nan 0.000 0.533 687 V N 2.446 122.391 119.914 0.051 0.000 3.590 687 V HA 0.114 4.242 4.120 0.013 0.000 0.265 687 V C 1.901 178.006 176.094 0.019 0.000 1.239 687 V CA 0.807 63.118 62.300 0.019 0.000 1.117 687 V CB -0.966 30.833 31.823 -0.040 0.000 0.818 687 V HN 0.790 nan 8.190 nan 0.000 0.451 688 N N 1.268 119.986 118.700 0.030 0.000 2.058 688 N HA -0.255 4.493 4.740 0.013 0.000 0.200 688 N C 1.274 176.750 175.510 -0.058 0.000 1.033 688 N CA 2.676 55.675 53.050 -0.085 0.000 0.880 688 N CB -0.705 37.642 38.487 -0.233 0.000 1.069 688 N HN 0.704 nan 8.380 nan 0.000 0.461 689 Y N 0.026 120.407 120.300 0.136 0.000 2.502 689 Y HA 0.200 4.755 4.550 0.010 0.000 0.295 689 Y C 1.055 177.112 175.900 0.261 0.000 1.193 689 Y CA -0.474 57.767 58.100 0.235 0.000 1.295 689 Y CB -0.279 38.296 38.460 0.191 0.000 1.059 689 Y HN 0.078 nan 8.280 nan 0.000 0.514 690 M N 3.704 123.417 119.600 0.188 0.000 2.200 690 M HA 0.213 4.701 4.480 0.013 0.000 0.355 690 M C -2.505 173.576 176.300 -0.365 0.000 1.283 690 M CA -1.849 53.439 55.300 -0.020 0.000 1.124 690 M CB 0.882 33.438 32.600 -0.074 0.000 1.625 690 M HN -0.161 nan 8.290 nan 0.000 0.463 691 P HA 0.300 nan 4.420 nan 0.000 0.281 691 P C -2.552 174.272 177.300 -0.793 0.000 1.249 691 P CA -1.402 60.963 63.100 -1.225 0.000 0.810 691 P CB 0.275 31.576 31.700 -0.666 0.000 1.008 692 P HA -0.247 nan 4.420 nan 0.000 0.217 692 P C 1.475 178.600 177.300 -0.293 0.000 1.158 692 P CA 1.963 64.775 63.100 -0.480 0.000 0.887 692 P CB -0.173 31.291 31.700 -0.394 0.000 0.792 693 E N -0.212 119.831 120.200 -0.262 0.000 2.208 693 E HA -0.083 4.275 4.350 0.013 0.000 0.193 693 E C 1.856 178.383 176.600 -0.122 0.000 0.988 693 E CA 1.303 57.615 56.400 -0.147 0.000 0.828 693 E CB -0.993 28.646 29.700 -0.101 0.000 0.763 693 E HN 0.146 nan 8.360 nan 0.000 0.478 694 A N 1.360 124.092 122.820 -0.146 0.000 2.119 694 A HA 0.042 4.370 4.320 0.013 0.000 0.217 694 A C 2.194 179.719 177.584 -0.098 0.000 1.153 694 A CA 0.600 52.574 52.037 -0.104 0.000 0.692 694 A CB -0.441 18.499 19.000 -0.100 0.000 0.799 694 A HN 0.252 nan 8.150 nan 0.000 0.458 695 I N -0.949 119.545 120.570 -0.126 0.000 2.494 695 I HA -0.103 4.075 4.170 0.013 0.000 0.250 695 I C 1.465 177.537 176.117 -0.074 0.000 1.112 695 I CA 0.720 61.959 61.300 -0.102 0.000 1.438 695 I CB -0.189 37.733 38.000 -0.130 0.000 1.111 695 I HN 0.161 nan 8.210 nan 0.000 0.431 696 K N 0.836 121.188 120.400 -0.080 0.000 2.664 696 K HA -0.155 4.173 4.320 0.013 0.000 0.193 696 K C 0.276 176.848 176.600 -0.046 0.000 1.028 696 K CA 0.559 56.811 56.287 -0.057 0.000 1.005 696 K CB -0.415 32.050 32.500 -0.058 0.000 0.815 696 K HN 0.172 nan 8.250 nan 0.000 0.496 697 D N 0.567 120.939 120.400 -0.048 0.000 2.460 697 D HA 0.033 4.680 4.640 0.013 0.000 0.229 697 D C -0.166 176.116 176.300 -0.030 0.000 1.170 697 D CA 0.126 54.102 54.000 -0.039 0.000 0.827 697 D CB 0.350 41.124 40.800 -0.042 0.000 0.973 697 D HN -0.041 nan 8.370 nan 0.000 0.496 712 S N 5.979 121.665 115.700 -0.024 0.000 2.578 712 S HA 0.647 5.125 4.470 0.013 0.000 0.283 712 S C -1.820 172.772 174.600 -0.014 0.000 1.195 712 S CA -1.359 56.831 58.200 -0.016 0.000 1.050 712 S CB 1.332 64.540 63.200 0.014 0.000 1.012 712 S HN 0.447 nan 8.310 nan 0.000 0.511 713 P HA -0.049 nan 4.420 nan 0.000 0.219 713 P C 1.070 178.497 177.300 0.213 0.000 1.146 713 P CA 0.838 63.933 63.100 -0.007 0.000 0.808 713 P CB 0.160 31.848 31.700 -0.021 0.000 0.779 714 K N -0.399 120.086 120.400 0.142 0.000 2.280 714 K HA -0.012 4.315 4.320 0.013 0.000 0.202 714 K C 1.946 178.662 176.600 0.194 0.000 1.047 714 K CA 1.044 57.430 56.287 0.164 0.000 0.942 714 K CB -0.816 31.758 32.500 0.124 0.000 0.739 714 K HN 0.164 nan 8.250 nan 0.000 0.457 715 S N 1.474 117.268 115.700 0.156 0.000 2.423 715 S HA -0.110 4.368 4.470 0.013 0.000 0.231 715 S C 1.262 176.001 174.600 0.232 0.000 1.014 715 S CA 1.096 59.392 58.200 0.159 0.000 0.965 715 S CB -0.058 63.191 63.200 0.082 0.000 0.785 715 S HN 0.273 nan 8.310 nan 0.000 0.495 716 D N 0.993 121.542 120.400 0.248 0.000 2.234 716 D HA 0.036 4.684 4.640 0.013 0.000 0.205 716 D C 1.962 178.396 176.300 0.222 0.000 0.962 716 D CA 0.379 54.528 54.000 0.247 0.000 0.855 716 D CB -0.166 40.822 40.800 0.313 0.000 0.951 716 D HN 0.202 nan 8.370 nan 0.000 0.500 717 V N 0.904 120.955 119.914 0.229 0.000 2.261 717 V HA -0.209 3.919 4.120 0.013 0.000 0.246 717 V C 2.224 178.471 176.094 0.255 0.000 1.047 717 V CA 1.351 63.775 62.300 0.206 0.000 1.015 717 V CB -0.589 31.350 31.823 0.192 0.000 0.642 717 V HN 0.373 nan 8.190 nan 0.000 0.446 718 W N 1.461 122.846 121.300 0.141 0.000 2.256 718 W HA -0.353 4.313 4.660 0.010 0.000 0.334 718 W C 2.705 179.331 176.519 0.179 0.000 1.310 718 W CA 3.159 60.589 57.345 0.142 0.000 1.180 718 W CB -0.972 28.553 29.460 0.108 0.000 1.136 718 W HN 0.367 nan 8.180 nan 0.000 0.469 719 S N 1.328 117.337 115.700 0.515 0.000 2.393 719 S HA -0.306 4.172 4.470 0.013 0.000 0.235 719 S C 1.959 176.740 174.600 0.302 0.000 1.061 719 S CA 2.066 60.523 58.200 0.427 0.000 1.129 719 S CB -1.240 62.155 63.200 0.325 0.000 1.011 719 S HN 0.383 nan 8.310 nan 0.000 0.436 720 L N 0.782 122.158 121.223 0.255 0.000 2.043 720 L HA -0.184 4.164 4.340 0.013 0.000 0.212 720 L C 2.659 179.790 176.870 0.434 0.000 1.075 720 L CA 1.675 56.689 54.840 0.289 0.000 0.752 720 L CB -1.176 40.989 42.059 0.177 0.000 0.891 720 L HN 0.527 nan 8.230 nan 0.000 0.432 721 G N -1.562 107.393 108.800 0.259 0.000 2.403 721 G HA2 -0.202 3.765 3.960 0.013 0.000 0.216 721 G HA3 -0.202 3.765 3.960 0.013 0.000 0.216 721 G C 1.624 176.517 174.900 -0.012 0.000 1.154 721 G CA 0.677 45.813 45.100 0.060 0.000 0.784 721 G HN 0.414 nan 8.290 nan 0.000 0.538 722 C N 0.726 120.016 119.300 -0.016 0.000 2.413 722 C HA -0.032 4.435 4.460 0.013 0.000 0.277 722 C C 2.802 177.940 174.990 0.246 0.000 1.228 722 C CA 0.570 59.605 59.018 0.028 0.000 1.731 722 C CB -1.042 26.724 27.740 0.044 0.000 2.042 722 C HN 0.478 nan 8.230 nan 0.000 0.468 723 I N 0.335 121.126 120.570 0.368 0.000 2.335 723 I HA -0.215 3.963 4.170 0.013 0.000 0.251 723 I C 2.461 178.681 176.117 0.171 0.000 1.129 723 I CA 1.137 62.634 61.300 0.329 0.000 1.402 723 I CB -0.504 37.617 38.000 0.202 0.000 1.069 723 I HN 0.306 nan 8.210 nan 0.000 0.424 724 L N 0.168 121.432 121.223 0.068 0.000 2.023 724 L HA -0.230 4.118 4.340 0.013 0.000 0.205 724 L C 2.471 179.258 176.870 -0.138 0.000 1.073 724 L CA 1.801 56.527 54.840 -0.190 0.000 0.745 724 L CB -1.037 40.596 42.059 -0.709 0.000 0.900 724 L HN 0.178 nan 8.230 nan 0.000 0.435 725 Y N -1.034 119.133 120.300 -0.221 0.000 2.069 725 Y HA -0.415 4.142 4.550 0.011 0.000 0.278 725 Y C 2.600 178.459 175.900 -0.068 0.000 1.175 725 Y CA 2.472 60.433 58.100 -0.231 0.000 1.134 725 Y CB -0.856 37.491 38.460 -0.188 0.000 0.965 725 Y HN 0.397 nan 8.280 nan 0.000 0.498 726 Y N 0.419 120.850 120.300 0.219 0.000 2.030 726 Y HA -0.387 4.169 4.550 0.010 0.000 0.274 726 Y C 2.521 178.447 175.900 0.043 0.000 1.153 726 Y CA 2.125 60.325 58.100 0.166 0.000 1.115 726 Y CB -1.168 37.397 38.460 0.175 0.000 0.969 726 Y HN 0.257 nan 8.280 nan 0.000 0.488 727 M N -0.656 119.091 119.600 0.246 0.000 2.327 727 M HA -0.296 4.192 4.480 0.013 0.000 0.258 727 M C 1.392 177.708 176.300 0.027 0.000 1.079 727 M CA 2.215 57.572 55.300 0.095 0.000 1.056 727 M CB -0.309 32.309 32.600 0.029 0.000 1.387 727 M HN 0.364 nan 8.290 nan 0.000 0.423 728 T N -2.236 112.258 114.554 -0.100 0.000 3.156 728 T HA 0.034 4.392 4.350 0.013 0.000 0.236 728 T C 0.622 175.202 174.700 -0.201 0.000 0.978 728 T CA 0.338 62.272 62.100 -0.277 0.000 1.240 728 T CB -0.134 68.360 68.868 -0.624 0.000 0.951 728 T HN 0.126 nan 8.240 nan 0.000 0.420 729 Y N 1.878 121.987 120.300 -0.318 0.000 2.496 729 Y HA 0.439 4.996 4.550 0.011 0.000 0.313 729 Y C 1.805 177.617 175.900 -0.148 0.000 1.184 729 Y CA -1.006 56.904 58.100 -0.318 0.000 1.275 729 Y CB -0.903 37.179 38.460 -0.629 0.000 1.103 729 Y HN 0.490 nan 8.280 nan 0.000 0.513 730 G N 0.633 109.495 108.800 0.103 0.000 2.189 730 G HA2 -0.331 3.637 3.960 0.013 0.000 0.267 730 G HA3 -0.331 3.637 3.960 0.013 0.000 0.267 730 G C 0.184 175.054 174.900 -0.049 0.000 0.975 730 G CA 0.702 45.873 45.100 0.119 0.000 0.644 730 G HN 0.560 nan 8.290 nan 0.000 0.537 731 K N -2.090 118.213 120.400 -0.161 0.000 2.809 731 K HA 0.619 4.946 4.320 0.013 0.000 0.293 731 K C -0.175 176.317 176.600 -0.180 0.000 1.061 731 K CA -0.310 55.620 56.287 -0.595 0.000 0.837 731 K CB -0.194 32.122 32.500 -0.306 0.000 1.524 731 K HN 0.821 nan 8.250 nan 0.000 0.370 732 T N -2.076 112.295 114.554 -0.304 0.000 2.868 732 T HA 0.340 4.697 4.350 0.013 0.000 0.292 732 T C -1.755 172.745 174.700 -0.333 0.000 1.028 732 T CA -1.361 60.608 62.100 -0.219 0.000 1.059 732 T CB 0.688 69.360 68.868 -0.328 0.000 0.991 732 T HN 0.413 nan 8.240 nan 0.000 0.531 733 P HA 0.080 nan 4.420 nan 0.000 0.223 733 P C 0.171 177.075 177.300 -0.660 0.000 1.144 733 P CA 0.967 63.422 63.100 -1.075 0.000 0.783 733 P CB -0.102 30.907 31.700 -1.150 0.000 0.771 734 F N -2.624 117.149 119.950 -0.295 0.000 2.825 734 F HA 0.269 4.802 4.527 0.010 0.000 0.322 734 F C 1.934 177.663 175.800 -0.118 0.000 1.127 734 F CA -0.242 57.660 58.000 -0.164 0.000 1.164 734 F CB -0.022 38.901 39.000 -0.127 0.000 1.101 734 F HN -0.243 nan 8.300 nan 0.000 0.529 735 Q N 0.365 120.162 119.800 -0.005 0.000 2.124 735 Q HA -0.247 4.101 4.340 0.013 0.000 0.202 735 Q C 1.799 177.795 176.000 -0.007 0.000 0.977 735 Q CA 1.876 57.665 55.803 -0.022 0.000 0.850 735 Q CB 0.088 28.777 28.738 -0.081 0.000 0.901 735 Q HN 0.444 nan 8.270 nan 0.000 0.429 736 Q N 0.677 120.465 119.800 -0.020 0.000 2.012 736 Q HA -0.178 4.170 4.340 0.013 0.000 0.211 736 Q C 0.447 176.456 176.000 0.015 0.000 1.009 736 Q CA 1.202 56.997 55.803 -0.013 0.000 0.866 736 Q CB -0.615 28.109 28.738 -0.023 0.000 0.945 736 Q HN 0.371 nan 8.270 nan 0.000 0.414 737 I N 1.491 122.095 120.570 0.056 0.000 2.742 737 I HA -0.138 4.040 4.170 0.013 0.000 0.287 737 I C 0.948 177.088 176.117 0.038 0.000 1.186 737 I CA 0.207 61.548 61.300 0.069 0.000 1.417 737 I CB 0.245 38.328 38.000 0.139 0.000 1.377 737 I HN 0.219 nan 8.210 nan 0.000 0.556 738 I N 4.522 125.103 120.570 0.018 0.000 2.385 738 I HA -0.063 4.115 4.170 0.013 0.000 0.244 738 I C 1.404 177.519 176.117 -0.003 0.000 1.089 738 I CA 0.414 61.717 61.300 0.005 0.000 1.410 738 I CB -0.276 37.725 38.000 0.000 0.000 1.117 738 I HN 0.613 nan 8.210 nan 0.000 0.429 739 N N 2.713 121.407 118.700 -0.010 0.000 2.440 739 N HA -0.075 4.672 4.740 0.013 0.000 0.265 739 N C 0.734 176.215 175.510 -0.048 0.000 1.239 739 N CA 0.111 53.144 53.050 -0.028 0.000 0.909 739 N CB 0.844 39.310 38.487 -0.034 0.000 1.066 739 N HN 0.257 nan 8.380 nan 0.000 0.474 740 Q N 2.895 122.666 119.800 -0.049 0.000 2.364 740 Q HA -0.084 4.264 4.340 0.013 0.000 0.207 740 Q C 1.221 177.158 176.000 -0.104 0.000 0.970 740 Q CA 1.077 56.845 55.803 -0.059 0.000 0.888 740 Q CB 0.230 28.944 28.738 -0.040 0.000 0.951 740 Q HN 0.682 nan 8.270 nan 0.000 0.469 741 I N -0.849 119.633 120.570 -0.147 0.000 2.867 741 I HA -0.069 4.108 4.170 0.013 0.000 0.265 741 I C 2.084 177.911 176.117 -0.483 0.000 1.162 741 I CA 0.559 61.692 61.300 -0.278 0.000 1.471 741 I CB -0.131 37.722 38.000 -0.245 0.000 1.123 741 I HN -0.113 nan 8.210 nan 0.000 0.440 742 S N 0.504 116.033 115.700 -0.285 0.000 2.383 742 S HA -0.245 4.232 4.470 0.013 0.000 0.229 742 S C 2.056 176.601 174.600 -0.091 0.000 1.030 742 S CA 1.412 59.500 58.200 -0.187 0.000 1.002 742 S CB -0.254 62.916 63.200 -0.050 0.000 0.829 742 S HN 0.381 nan 8.310 nan 0.000 0.467 743 K N 0.798 121.151 120.400 -0.077 0.000 2.155 743 K HA 0.079 4.407 4.320 0.013 0.000 0.203 743 K C 1.881 178.404 176.600 -0.129 0.000 1.052 743 K CA 0.647 56.913 56.287 -0.035 0.000 0.948 743 K CB -0.128 32.344 32.500 -0.046 0.000 0.728 743 K HN 0.304 nan 8.250 nan 0.000 0.448 744 L N 0.035 121.166 121.223 -0.154 0.000 2.056 744 L HA -0.190 4.158 4.340 0.013 0.000 0.207 744 L C 2.310 179.200 176.870 0.034 0.000 1.078 744 L CA 1.019 55.793 54.840 -0.109 0.000 0.749 744 L CB -0.661 41.347 42.059 -0.086 0.000 0.901 744 L HN 0.275 nan 8.230 nan 0.000 0.433 745 H N 0.041 119.098 119.070 -0.022 0.000 2.357 745 H HA -0.039 4.526 4.556 0.015 0.000 0.301 745 H C 2.304 177.666 175.328 0.057 0.000 1.082 745 H CA 1.118 57.173 56.048 0.013 0.000 1.342 745 H CB -0.526 29.257 29.762 0.035 0.000 1.389 745 H HN 0.303 nan 8.280 nan 0.000 0.511 746 A N 1.332 124.301 122.820 0.247 0.000 1.865 746 A HA -0.138 4.190 4.320 0.013 0.000 0.217 746 A C 2.523 180.247 177.584 0.234 0.000 1.191 746 A CA 1.575 53.840 52.037 0.380 0.000 0.623 746 A CB -0.997 18.363 19.000 0.601 0.000 0.826 746 A HN 0.356 nan 8.150 nan 0.000 0.444 747 I N 0.265 120.743 120.570 -0.154 0.000 2.623 747 I HA -0.251 3.927 4.170 0.013 0.000 0.261 747 I C 1.962 177.985 176.117 -0.156 0.000 1.204 747 I CA 1.588 62.635 61.300 -0.423 0.000 1.444 747 I CB -0.303 37.329 38.000 -0.613 0.000 1.094 747 I HN 0.605 nan 8.210 nan 0.000 0.451 748 I N -2.993 117.554 120.570 -0.038 0.000 4.323 748 I HA 0.224 4.401 4.170 0.013 0.000 0.328 748 I C 0.472 176.615 176.117 0.043 0.000 1.310 748 I CA -0.315 60.968 61.300 -0.028 0.000 1.186 748 I CB -0.047 37.928 38.000 -0.041 0.000 1.130 748 I HN -0.073 nan 8.210 nan 0.000 0.411 749 D N 3.813 124.276 120.400 0.106 0.000 2.343 749 D HA 0.196 4.844 4.640 0.013 0.000 0.255 749 D C -1.672 174.717 176.300 0.148 0.000 1.187 749 D CA -1.813 52.259 54.000 0.119 0.000 0.875 749 D CB 1.587 42.478 40.800 0.151 0.000 1.136 749 D HN -0.041 nan 8.370 nan 0.000 0.469 750 P HA -0.081 nan 4.420 nan 0.000 0.220 750 P C 0.591 177.971 177.300 0.134 0.000 1.148 750 P CA 0.812 63.981 63.100 0.115 0.000 0.803 750 P CB 0.212 31.959 31.700 0.079 0.000 0.782 751 N N -2.005 116.772 118.700 0.128 0.000 2.422 751 N HA -0.073 4.675 4.740 0.013 0.000 0.181 751 N C 0.601 176.205 175.510 0.157 0.000 1.080 751 N CA 0.359 53.478 53.050 0.114 0.000 0.893 751 N CB -0.421 38.110 38.487 0.073 0.000 0.973 751 N HN 0.251 nan 8.380 nan 0.000 0.456 752 H N 2.422 121.543 119.070 0.084 0.000 2.848 752 H HA 0.130 4.693 4.556 0.012 0.000 0.317 752 H C -0.312 175.060 175.328 0.073 0.000 1.046 752 H CA 0.412 56.507 56.048 0.078 0.000 1.470 752 H CB 0.231 30.064 29.762 0.120 0.000 1.483 752 H HN 0.026 nan 8.280 nan 0.000 0.548 753 E N 5.385 125.894 120.200 0.516 0.000 2.130 753 E HA 0.127 4.485 4.350 0.013 0.000 0.284 753 E C 0.054 176.796 176.600 0.238 0.000 1.018 753 E CA -0.867 55.717 56.400 0.307 0.000 0.817 753 E CB 0.967 30.774 29.700 0.178 0.000 1.078 753 E HN 0.460 nan 8.360 nan 0.000 0.396 754 I N 3.037 123.616 120.570 0.014 0.000 2.683 754 I HA -0.101 4.077 4.170 0.013 0.000 0.286 754 I C 0.920 176.970 176.117 -0.110 0.000 1.175 754 I CA 0.711 61.881 61.300 -0.216 0.000 1.429 754 I CB 0.155 38.020 38.000 -0.224 0.000 1.371 754 I HN 0.456 nan 8.210 nan 0.000 0.569 755 E N 5.493 125.565 120.200 -0.214 0.000 2.289 755 E HA 0.263 4.620 4.350 0.013 0.000 0.278 755 E C -1.284 175.106 176.600 -0.351 0.000 1.032 755 E CA -0.319 55.985 56.400 -0.160 0.000 0.854 755 E CB 0.517 30.116 29.700 -0.168 0.000 1.046 755 E HN 0.390 nan 8.360 nan 0.000 0.409 756 F N 5.744 125.672 119.950 -0.036 0.000 2.564 756 F HA 0.296 4.832 4.527 0.015 0.000 0.368 756 F C -2.065 173.664 175.800 -0.117 0.000 1.127 756 F CA -2.146 55.858 58.000 0.006 0.000 1.170 756 F CB 1.304 40.364 39.000 0.100 0.000 1.397 756 F HN 0.324 nan 8.300 nan 0.000 0.493 757 P HA -0.031 nan 4.420 nan 0.000 0.260 757 P C -0.455 176.837 177.300 -0.013 0.000 1.185 757 P CA 0.261 63.195 63.100 -0.276 0.000 0.763 757 P CB 0.439 31.759 31.700 -0.633 0.000 0.776 758 D N 2.549 122.953 120.400 0.008 0.000 2.472 758 D HA 0.217 4.865 4.640 0.013 0.000 0.237 758 D C 0.584 176.912 176.300 0.047 0.000 1.141 758 D CA 0.823 54.847 54.000 0.041 0.000 0.875 758 D CB 0.136 40.946 40.800 0.017 0.000 1.192 758 D HN 0.281 nan 8.370 nan 0.000 0.450 759 I N -1.246 119.360 120.570 0.059 0.000 3.195 759 I HA 0.406 4.583 4.170 0.013 0.000 0.313 759 I C -2.265 173.871 176.117 0.033 0.000 1.237 759 I CA -2.244 59.088 61.300 0.053 0.000 0.963 759 I CB 1.663 39.712 38.000 0.082 0.000 1.278 759 I HN 0.105 nan 8.210 nan 0.000 0.460 760 P HA -0.139 nan 4.420 nan 0.000 0.212 760 P C -0.300 177.017 177.300 0.028 0.000 1.178 760 P CA 1.411 64.527 63.100 0.026 0.000 0.915 760 P CB -0.011 31.707 31.700 0.030 0.000 0.788 761 E N 0.473 120.689 120.200 0.027 0.000 2.265 761 E HA 0.006 4.363 4.350 0.013 0.000 0.272 761 E C 0.776 177.378 176.600 0.003 0.000 1.067 761 E CA -0.035 56.384 56.400 0.033 0.000 0.900 761 E CB 0.453 30.181 29.700 0.046 0.000 1.017 761 E HN 0.140 nan 8.360 nan 0.000 0.431 762 K N 2.406 122.819 120.400 0.021 0.000 2.308 762 K HA -0.003 4.325 4.320 0.013 0.000 0.197 762 K C 0.829 177.438 176.600 0.016 0.000 1.049 762 K CA 0.296 56.587 56.287 0.007 0.000 0.991 762 K CB 0.173 32.681 32.500 0.013 0.000 0.836 762 K HN 0.381 nan 8.250 nan 0.000 0.500 763 D N 1.803 122.249 120.400 0.078 0.000 2.182 763 D HA -0.203 4.445 4.640 0.013 0.000 0.193 763 D C 1.885 178.176 176.300 -0.016 0.000 0.999 763 D CA 0.953 55.070 54.000 0.196 0.000 0.850 763 D CB -0.358 40.657 40.800 0.358 0.000 0.994 763 D HN -0.071 nan 8.370 nan 0.000 0.450 764 L N 0.933 121.998 121.223 -0.264 0.000 2.034 764 L HA -0.277 4.071 4.340 0.013 0.000 0.217 764 L C 2.403 178.993 176.870 -0.465 0.000 1.077 764 L CA 1.887 56.271 54.840 -0.761 0.000 0.769 764 L CB -1.092 40.542 42.059 -0.707 0.000 0.890 764 L HN 0.167 nan 8.230 nan 0.000 0.435 765 Q N -1.127 118.528 119.800 -0.242 0.000 2.050 765 Q HA -0.263 4.085 4.340 0.013 0.000 0.202 765 Q C 1.965 177.853 176.000 -0.187 0.000 0.980 765 Q CA 2.167 57.884 55.803 -0.144 0.000 0.840 765 Q CB -0.199 28.517 28.738 -0.037 0.000 0.898 765 Q HN 0.649 nan 8.270 nan 0.000 0.424 766 D N -0.815 119.506 120.400 -0.132 0.000 2.108 766 D HA -0.189 4.459 4.640 0.013 0.000 0.190 766 D C 1.797 178.008 176.300 -0.147 0.000 0.995 766 D CA 2.035 55.983 54.000 -0.086 0.000 0.834 766 D CB -0.316 40.547 40.800 0.104 0.000 0.967 766 D HN 0.181 nan 8.370 nan 0.000 0.446 767 V N 0.556 120.331 119.914 -0.232 0.000 2.222 767 V HA -0.338 3.790 4.120 0.013 0.000 0.252 767 V C 2.786 178.723 176.094 -0.261 0.000 1.060 767 V CA 2.194 64.273 62.300 -0.368 0.000 1.027 767 V CB -0.834 30.614 31.823 -0.625 0.000 0.644 767 V HN 0.347 nan 8.190 nan 0.000 0.448 768 L N -0.752 120.299 121.223 -0.286 0.000 2.043 768 L HA -0.254 4.093 4.340 0.013 0.000 0.212 768 L C 2.566 179.426 176.870 -0.018 0.000 1.075 768 L CA 1.900 56.684 54.840 -0.094 0.000 0.752 768 L CB -0.749 41.342 42.059 0.055 0.000 0.891 768 L HN 0.322 nan 8.230 nan 0.000 0.432 769 K N -0.578 119.617 120.400 -0.340 0.000 2.147 769 K HA -0.142 4.185 4.320 0.013 0.000 0.205 769 K C 2.072 178.551 176.600 -0.203 0.000 1.049 769 K CA 1.575 57.506 56.287 -0.593 0.000 0.936 769 K CB -0.271 31.785 32.500 -0.740 0.000 0.722 769 K HN 0.435 nan 8.250 nan 0.000 0.446 770 C N -0.369 118.858 119.300 -0.122 0.000 2.485 770 C HA 0.033 4.501 4.460 0.013 0.000 0.277 770 C C 2.645 177.642 174.990 0.012 0.000 1.376 770 C CA -0.362 58.638 59.018 -0.030 0.000 1.759 770 C CB -0.704 27.040 27.740 0.007 0.000 1.970 770 C HN 0.547 nan 8.230 nan 0.000 0.509 771 C N 0.415 119.707 119.300 -0.013 0.000 2.464 771 C HA 0.135 4.602 4.460 0.013 0.000 0.278 771 C C 1.906 176.859 174.990 -0.062 0.000 1.375 771 C CA 0.649 59.672 59.018 0.008 0.000 1.761 771 C CB -1.173 26.567 27.740 -0.000 0.000 1.944 771 C HN 0.594 nan 8.230 nan 0.000 0.509 772 L N 0.799 121.955 121.223 -0.111 0.000 2.848 772 L HA 0.144 4.492 4.340 0.013 0.000 0.240 772 L C 0.228 177.164 176.870 0.110 0.000 1.232 772 L CA 0.248 54.911 54.840 -0.294 0.000 1.031 772 L CB -0.402 41.504 42.059 -0.255 0.000 1.338 772 L HN 0.268 nan 8.230 nan 0.000 0.509 773 K N 0.674 121.186 120.400 0.187 0.000 2.349 773 K HA 0.164 4.491 4.320 0.013 0.000 0.288 773 K C 0.694 177.507 176.600 0.354 0.000 1.058 773 K CA -0.282 56.141 56.287 0.226 0.000 0.953 773 K CB 1.245 33.830 32.500 0.142 0.000 0.997 773 K HN 0.185 nan 8.250 nan 0.000 0.477 774 R N 1.043 121.744 120.500 0.334 0.000 2.073 774 R HA -0.130 4.218 4.340 0.013 0.000 0.234 774 R C 0.496 176.887 176.300 0.152 0.000 1.134 774 R CA 1.132 57.399 56.100 0.279 0.000 0.952 774 R CB -0.102 30.309 30.300 0.186 0.000 0.850 774 R HN 0.622 nan 8.270 nan 0.000 0.433 775 D N 0.968 121.444 120.400 0.125 0.000 2.401 775 D HA -0.010 4.637 4.640 0.013 0.000 0.254 775 D C -1.486 174.875 176.300 0.102 0.000 1.192 775 D CA -1.895 52.156 54.000 0.086 0.000 0.885 775 D CB 1.235 42.078 40.800 0.071 0.000 1.147 775 D HN -0.043 nan 8.370 nan 0.000 0.478 776 P HA -0.147 nan 4.420 nan 0.000 0.217 776 P C 0.801 178.151 177.300 0.084 0.000 1.151 776 P CA 1.103 64.260 63.100 0.095 0.000 0.828 776 P CB 0.256 31.995 31.700 0.064 0.000 0.788 777 K N -0.287 120.150 120.400 0.062 0.000 2.280 777 K HA -0.112 4.215 4.320 0.013 0.000 0.202 777 K C 2.315 178.951 176.600 0.060 0.000 1.047 777 K CA 1.023 57.342 56.287 0.054 0.000 0.942 777 K CB -0.121 32.403 32.500 0.040 0.000 0.739 777 K HN 0.305 nan 8.250 nan 0.000 0.457 778 Q N 0.405 120.247 119.800 0.070 0.000 2.204 778 Q HA -0.003 4.345 4.340 0.013 0.000 0.198 778 Q C 0.827 176.876 176.000 0.082 0.000 0.946 778 Q CA 0.124 55.969 55.803 0.070 0.000 0.859 778 Q CB 0.098 28.879 28.738 0.072 0.000 0.946 778 Q HN 0.212 nan 8.270 nan 0.000 0.474 779 R N 1.534 122.098 120.500 0.107 0.000 2.697 779 R HA 0.016 4.364 4.340 0.013 0.000 0.265 779 R C 0.311 176.673 176.300 0.104 0.000 1.009 779 R CA -0.037 56.138 56.100 0.125 0.000 1.099 779 R CB 0.208 30.611 30.300 0.172 0.000 0.965 779 R HN 0.142 nan 8.270 nan 0.000 0.428 780 I N 2.167 122.796 120.570 0.099 0.000 2.938 780 I HA -0.038 4.140 4.170 0.013 0.000 0.285 780 I C 0.161 176.335 176.117 0.096 0.000 1.182 780 I CA 0.450 61.805 61.300 0.092 0.000 1.388 780 I CB 0.804 38.862 38.000 0.097 0.000 1.390 780 I HN 0.816 nan 8.210 nan 0.000 0.600 781 S N 6.328 122.077 115.700 0.081 0.000 2.681 781 S HA 0.372 4.850 4.470 0.013 0.000 0.299 781 S C 1.122 175.748 174.600 0.043 0.000 1.113 781 S CA -0.914 57.331 58.200 0.075 0.000 1.013 781 S CB 1.621 64.864 63.200 0.072 0.000 1.076 781 S HN 0.579 nan 8.310 nan 0.000 0.534 782 I N 1.095 121.676 120.570 0.018 0.000 2.264 782 I HA -0.037 4.141 4.170 0.013 0.000 0.248 782 I C -0.843 175.200 176.117 -0.125 0.000 1.111 782 I CA 0.960 62.214 61.300 -0.077 0.000 1.382 782 I CB -2.587 35.347 38.000 -0.109 0.000 1.060 782 I HN 0.535 nan 8.210 nan 0.000 0.418 783 P HA -0.116 nan 4.420 nan 0.000 0.221 783 P C 1.425 178.702 177.300 -0.039 0.000 1.150 783 P CA 1.234 64.284 63.100 -0.083 0.000 0.800 783 P CB -0.017 31.686 31.700 0.004 0.000 0.787 784 E N -0.450 119.754 120.200 0.006 0.000 2.107 784 E HA -0.050 4.307 4.350 0.013 0.000 0.191 784 E C 1.928 178.571 176.600 0.072 0.000 0.982 784 E CA 0.763 57.189 56.400 0.043 0.000 0.809 784 E CB -0.603 29.136 29.700 0.065 0.000 0.756 784 E HN 0.273 nan 8.360 nan 0.000 0.459 785 L N 0.828 122.081 121.223 0.050 0.000 2.217 785 L HA -0.099 4.249 4.340 0.013 0.000 0.211 785 L C 2.283 179.189 176.870 0.060 0.000 1.107 785 L CA 0.508 55.402 54.840 0.090 0.000 0.783 785 L CB -0.121 41.976 42.059 0.063 0.000 0.919 785 L HN 0.145 nan 8.230 nan 0.000 0.442 786 L N -0.540 120.658 121.223 -0.041 0.000 2.376 786 L HA -0.064 4.284 4.340 0.013 0.000 0.219 786 L C 1.953 178.823 176.870 -0.001 0.000 1.133 786 L CA 0.606 55.403 54.840 -0.072 0.000 0.816 786 L CB -0.269 41.685 42.059 -0.174 0.000 0.933 786 L HN 0.212 nan 8.230 nan 0.000 0.449 787 A N -2.524 120.321 122.820 0.042 0.000 2.538 787 A HA 0.085 4.413 4.320 0.013 0.000 0.269 787 A C 0.463 178.104 177.584 0.095 0.000 1.231 787 A CA -0.336 51.728 52.037 0.046 0.000 0.948 787 A CB -0.295 18.718 19.000 0.021 0.000 1.110 787 A HN 0.249 nan 8.150 nan 0.000 0.529 788 H N 1.172 120.269 119.070 0.044 0.000 2.551 788 H HA 0.212 4.776 4.556 0.013 0.000 0.358 788 H C -1.678 173.689 175.328 0.065 0.000 1.151 788 H CA -1.327 54.762 56.048 0.068 0.000 1.374 788 H CB 1.601 31.434 29.762 0.118 0.000 1.473 788 H HN 0.031 nan 8.280 nan 0.000 0.574 789 P HA -0.249 nan 4.420 nan 0.000 0.215 789 P C 1.366 178.830 177.300 0.272 0.000 1.157 789 P CA 1.437 64.578 63.100 0.068 0.000 0.874 789 P CB -0.271 31.390 31.700 -0.066 0.000 0.790 790 Y N 1.804 122.420 120.300 0.526 0.000 2.219 790 Y HA -0.211 4.347 4.550 0.013 0.000 0.283 790 Y C 2.047 178.022 175.900 0.125 0.000 1.191 790 Y CA 1.862 60.089 58.100 0.211 0.000 1.199 790 Y CB -0.969 37.493 38.460 0.002 0.000 0.972 790 Y HN -0.101 nan 8.280 nan 0.000 0.527 791 V N -3.518 116.414 119.914 0.030 0.000 3.471 791 V HA 0.056 4.184 4.120 0.013 0.000 0.258 791 V C 1.645 177.702 176.094 -0.063 0.000 1.192 791 V CA 0.949 63.201 62.300 -0.080 0.000 1.116 791 V CB 0.261 32.105 31.823 0.035 0.000 0.792 791 V HN 0.238 nan 8.190 nan 0.000 0.459 792 Q N 0.739 120.537 119.800 -0.004 0.000 2.387 792 Q HA 0.486 4.834 4.340 0.013 0.000 0.212 792 Q C 0.638 176.629 176.000 -0.014 0.000 0.925 792 Q CA 0.781 56.581 55.803 -0.006 0.000 0.901 792 Q CB 1.094 29.841 28.738 0.016 0.000 1.020 792 Q HN 0.637 nan 8.270 nan 0.000 0.545 793 I N 1.365 121.932 120.570 -0.007 0.000 2.404 793 I HA 0.163 4.341 4.170 0.013 0.000 0.293 793 I C 0.596 176.711 176.117 -0.004 0.000 0.992 793 I CA -0.051 61.247 61.300 -0.003 0.000 1.149 793 I CB 1.601 39.603 38.000 0.002 0.000 1.315 793 I HN 0.156 nan 8.210 nan 0.000 0.446 794 Q N 3.339 123.139 119.800 0.000 0.000 1.532 794 Q HA 0.283 4.630 4.340 0.013 0.000 0.153 794 Q C 0.062 176.069 176.000 0.012 0.000 0.638 794 Q CA 0.324 56.133 55.803 0.011 0.000 0.676 794 Q CB 0.718 29.466 28.738 0.018 0.000 1.145 794 Q HN 0.760 nan 8.270 nan 0.000 0.351 795 T N 0.000 114.562 114.554 0.013 0.000 3.816 795 T HA 0.000 4.358 4.350 0.013 0.000 0.228 795 T CA 0.000 nan 62.100 nan 0.000 1.349 795 T CB 0.000 nan 68.868 nan 0.000 0.612 795 T HN 0.000 nan 8.240 nan 0.000 0.658