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 1mqb_1_A DATA FIRST_RESID 605 DATA SEQUENCE TTEIHPSCVT RQKVIGAGEF GEVYKGMLKT XXXKKEVPVA IKTLKAGYTE DATA SEQUENCE KQRVDFLGEA GIMGQFSHHN IIRLEGVISK YKPMMIITEY MENGALDKFL DATA SEQUENCE REKDGEFSVL QLVGMLRGIA AGMKYLANMN YVHRDLAARN ILVNSNLVCK DATA SEQUENCE VSDFGLXXXX XXXXXXXXXX XXXKIPIRWT APEAISYRKF TSASDVWSFG DATA SEQUENCE IVMWEVMTYG ERPYWELSNH EVMKAINDGF RLPTPMDCPS AIYQLMMQCW DATA SEQUENCE QQERARRPKF ADIVSILDKL IRAPDSLKTL ADF 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 605 T HA 0.000 nan 4.350 nan 0.000 0.228 605 T C 0.000 174.677 174.700 -0.038 0.000 1.109 605 T CA 0.000 62.063 62.100 -0.062 0.000 1.349 605 T CB 0.000 68.823 68.868 -0.076 0.000 0.612 606 T N 2.106 116.642 114.554 -0.029 0.000 2.780 606 T HA 0.493 4.843 4.350 -0.001 0.000 0.294 606 T C -0.041 174.657 174.700 -0.003 0.000 0.949 606 T CA -0.204 61.889 62.100 -0.012 0.000 1.074 606 T CB 0.966 69.829 68.868 -0.008 0.000 0.910 606 T HN 0.770 nan 8.240 nan 0.000 0.501 607 E N 3.840 124.046 120.200 0.011 0.000 2.259 607 E HA 0.347 4.697 4.350 -0.001 0.000 0.281 607 E C -0.288 176.335 176.600 0.038 0.000 1.037 607 E CA -0.685 55.733 56.400 0.029 0.000 0.854 607 E CB 0.330 30.055 29.700 0.043 0.000 1.051 607 E HN 0.518 nan 8.360 nan 0.000 0.409 608 I N 3.151 123.740 120.570 0.032 0.000 2.846 608 I HA 0.442 4.611 4.170 -0.001 0.000 0.307 608 I C -1.236 174.887 176.117 0.010 0.000 1.053 608 I CA -0.896 60.424 61.300 0.034 0.000 1.050 608 I CB 1.628 39.639 38.000 0.018 0.000 1.239 608 I HN 0.707 nan 8.210 nan 0.000 0.439 609 H N 6.221 125.245 119.070 -0.077 0.000 2.580 609 H HA 0.412 4.968 4.556 -0.001 0.000 0.322 609 H C -1.976 173.232 175.328 -0.201 0.000 1.082 609 H CA -0.995 54.952 56.048 -0.168 0.000 1.383 609 H CB 1.400 31.079 29.762 -0.138 0.000 1.450 609 H HN 0.352 nan 8.280 nan 0.000 0.505 610 P HA -0.223 nan 4.420 nan 0.000 0.219 610 P C 1.154 178.361 177.300 -0.155 0.000 1.144 610 P CA 1.829 64.719 63.100 -0.350 0.000 0.806 610 P CB 0.197 31.584 31.700 -0.521 0.000 0.771 611 S N -2.190 113.501 115.700 -0.016 0.000 2.406 611 S HA -0.137 4.333 4.470 -0.001 0.000 0.228 611 S C 1.880 176.484 174.600 0.008 0.000 1.020 611 S CA 1.231 59.458 58.200 0.044 0.000 0.965 611 S CB -1.602 61.680 63.200 0.136 0.000 0.798 611 S HN 0.195 nan 8.310 nan 0.000 0.488 612 C N 1.515 120.824 119.300 0.016 0.000 2.481 612 C HA 0.359 4.819 4.460 -0.001 0.000 0.275 612 C C 1.055 176.034 174.990 -0.019 0.000 1.419 612 C CA -0.643 58.374 59.018 -0.002 0.000 1.773 612 C CB -1.194 26.552 27.740 0.010 0.000 1.862 612 C HN 0.383 nan 8.230 nan 0.000 0.530 613 V N 1.157 121.049 119.914 -0.036 0.000 2.472 613 V HA 0.530 4.649 4.120 -0.001 0.000 0.290 613 V C 0.165 176.223 176.094 -0.060 0.000 1.037 613 V CA 0.249 62.522 62.300 -0.046 0.000 0.908 613 V CB 1.698 33.488 31.823 -0.056 0.000 0.985 613 V HN 0.398 nan 8.190 nan 0.000 0.454 614 T N 5.442 119.960 114.554 -0.060 0.000 2.985 614 T HA 0.420 4.770 4.350 -0.001 0.000 0.315 614 T C -0.216 174.432 174.700 -0.086 0.000 1.001 614 T CA -0.735 61.321 62.100 -0.073 0.000 1.016 614 T CB 0.408 69.243 68.868 -0.055 0.000 0.993 614 T HN 0.632 nan 8.240 nan 0.000 0.454 615 R N 3.335 123.754 120.500 -0.136 0.000 2.623 615 R HA 0.205 4.544 4.340 -0.001 0.000 0.271 615 R C 1.074 177.322 176.300 -0.086 0.000 1.043 615 R CA 0.305 56.301 56.100 -0.173 0.000 1.083 615 R CB 0.637 30.670 30.300 -0.445 0.000 0.974 615 R HN 0.761 nan 8.270 nan 0.000 0.436 616 Q N 1.481 121.282 119.800 0.002 0.000 2.620 616 Q HA 0.079 4.418 4.340 -0.001 0.000 0.232 616 Q C -0.452 175.612 176.000 0.106 0.000 0.836 616 Q CA 0.354 56.173 55.803 0.028 0.000 0.938 616 Q CB 0.792 29.522 28.738 -0.013 0.000 1.242 616 Q HN 0.500 nan 8.270 nan 0.000 0.624 617 K N -0.222 120.277 120.400 0.165 0.000 2.527 617 K HA 0.550 4.870 4.320 -0.001 0.000 0.260 617 K C -0.938 175.744 176.600 0.138 0.000 0.937 617 K CA -0.774 55.602 56.287 0.147 0.000 0.826 617 K CB 2.337 34.870 32.500 0.055 0.000 1.359 617 K HN -0.218 nan 8.250 nan 0.000 0.434 618 V N 3.680 123.561 119.914 -0.054 0.000 2.572 618 V HA 0.082 4.202 4.120 -0.001 0.000 0.291 618 V C 1.056 177.062 176.094 -0.147 0.000 1.039 618 V CA -0.171 61.908 62.300 -0.368 0.000 1.055 618 V CB 0.659 32.248 31.823 -0.390 0.000 0.969 618 V HN 0.921 nan 8.190 nan 0.000 0.482 619 I N 1.506 122.006 120.570 -0.117 0.000 4.102 619 I HA 0.673 4.843 4.170 -0.001 0.000 0.325 619 I C 0.331 176.439 176.117 -0.016 0.000 1.471 619 I CA 0.239 61.530 61.300 -0.015 0.000 1.133 619 I CB 0.621 38.667 38.000 0.076 0.000 1.184 619 I HN 0.707 nan 8.210 nan 0.000 0.451 620 G N 1.258 110.020 108.800 -0.064 0.000 2.313 620 G HA2 0.589 4.548 3.960 -0.001 0.000 0.296 620 G HA3 0.589 4.548 3.960 -0.001 0.000 0.296 620 G C -2.155 172.714 174.900 -0.052 0.000 1.356 620 G CA -0.081 44.999 45.100 -0.033 0.000 0.833 620 G HN 0.560 nan 8.290 nan 0.000 0.552 621 A N -0.950 121.858 122.820 -0.020 0.000 2.427 621 A HA 0.978 5.298 4.320 -0.001 0.000 0.298 621 A C 0.211 177.797 177.584 0.004 0.000 1.036 621 A CA 0.405 52.434 52.037 -0.014 0.000 0.701 621 A CB 1.633 20.620 19.000 -0.022 0.000 1.250 621 A HN 2.190 nan 8.150 nan 0.000 0.412 622 G N -0.451 108.364 108.800 0.025 0.000 3.013 622 G HA2 0.499 4.459 3.960 -0.001 0.000 0.278 622 G HA3 0.499 4.459 3.960 -0.001 0.000 0.278 622 G C 0.453 175.319 174.900 -0.056 0.000 1.353 622 G CA 0.108 45.218 45.100 0.018 0.000 1.043 622 G HN 0.787 nan 8.290 nan 0.000 0.523 623 E N -1.189 118.898 120.200 -0.189 0.000 2.130 623 E HA -0.129 4.221 4.350 -0.001 0.000 0.196 623 E C 1.163 177.469 176.600 -0.490 0.000 0.998 623 E CA 1.464 57.583 56.400 -0.468 0.000 0.806 623 E CB -0.102 29.068 29.700 -0.884 0.000 0.738 623 E HN 0.410 nan 8.360 nan 0.000 0.459 624 F N -1.192 118.829 119.950 0.119 0.000 2.682 624 F HA 0.410 4.937 4.527 -0.001 0.000 0.308 624 F C 0.794 176.608 175.800 0.024 0.000 1.093 624 F CA 0.349 58.399 58.000 0.084 0.000 1.244 624 F CB 1.641 40.732 39.000 0.151 0.000 1.052 624 F HN 0.068 nan 8.300 nan 0.000 0.573 625 G N -0.114 108.790 108.800 0.173 0.000 2.337 625 G HA2 0.138 4.098 3.960 -0.001 0.000 0.298 625 G HA3 0.138 4.098 3.960 -0.001 0.000 0.298 625 G C -1.440 173.529 174.900 0.115 0.000 1.335 625 G CA -1.144 44.030 45.100 0.124 0.000 0.875 625 G HN -0.052 nan 8.290 nan 0.000 0.579 626 E N -1.131 119.123 120.200 0.089 0.000 2.374 626 E HA 0.481 4.830 4.350 -0.001 0.000 0.260 626 E C -0.321 176.307 176.600 0.047 0.000 1.101 626 E CA -0.425 55.969 56.400 -0.010 0.000 0.907 626 E CB 1.940 31.540 29.700 -0.167 0.000 1.014 626 E HN 0.307 nan 8.360 nan 0.000 0.427 627 V N 2.442 122.319 119.914 -0.061 0.000 2.628 627 V HA 0.362 4.482 4.120 -0.001 0.000 0.306 627 V C -1.063 174.980 176.094 -0.085 0.000 1.045 627 V CA -0.668 61.668 62.300 0.060 0.000 0.905 627 V CB 0.745 32.617 31.823 0.083 0.000 0.997 627 V HN 0.537 nan 8.190 nan 0.000 0.436 628 Y N 1.647 121.982 120.300 0.059 0.000 2.602 628 Y HA 0.535 5.085 4.550 -0.001 0.000 0.342 628 Y C 0.150 176.049 175.900 -0.003 0.000 1.029 628 Y CA -1.024 57.091 58.100 0.025 0.000 1.080 628 Y CB 1.667 40.133 38.460 0.009 0.000 1.284 628 Y HN 0.392 nan 8.280 nan 0.000 0.485 629 K N 0.950 121.412 120.400 0.103 0.000 2.118 629 K HA 0.744 5.064 4.320 -0.001 0.000 0.267 629 K C -0.316 176.235 176.600 -0.082 0.000 0.991 629 K CA 0.041 56.250 56.287 -0.130 0.000 0.916 629 K CB 1.152 33.466 32.500 -0.310 0.000 1.041 629 K HN 0.986 nan 8.250 nan 0.000 0.455 630 G N 1.604 110.310 108.800 -0.157 0.000 2.664 630 G HA2 0.464 4.424 3.960 -0.001 0.000 0.303 630 G HA3 0.464 4.424 3.960 -0.001 0.000 0.303 630 G C -1.638 173.199 174.900 -0.106 0.000 1.243 630 G CA -0.573 44.467 45.100 -0.100 0.000 0.826 630 G HN 0.431 nan 8.290 nan 0.000 0.498 631 M N 0.551 120.112 119.600 -0.065 0.000 2.271 631 M HA 0.485 4.965 4.480 -0.001 0.000 0.285 631 M C -1.492 174.790 176.300 -0.030 0.000 1.059 631 M CA -0.599 54.674 55.300 -0.046 0.000 0.940 631 M CB 1.232 33.807 32.600 -0.042 0.000 1.636 631 M HN 0.508 nan 8.290 nan 0.000 0.460 632 L N 3.712 124.925 121.223 -0.016 0.000 2.309 632 L HA 0.617 4.956 4.340 -0.001 0.000 0.282 632 L C -0.463 176.403 176.870 -0.007 0.000 1.036 632 L CA -0.050 54.785 54.840 -0.009 0.000 0.806 632 L CB 0.961 43.021 42.059 0.002 0.000 1.220 632 L HN 0.608 nan 8.230 nan 0.000 0.429 633 K N 2.916 123.311 120.400 -0.008 0.000 2.404 633 K HA 0.357 4.676 4.320 -0.001 0.000 0.257 633 K C -0.147 176.450 176.600 -0.005 0.000 1.026 633 K CA -0.228 56.054 56.287 -0.007 0.000 0.951 633 K CB 0.790 33.283 32.500 -0.011 0.000 1.203 633 K HN 0.790 nan 8.250 nan 0.000 0.446 639 K N 1.380 121.777 120.400 -0.004 0.000 2.543 639 K HA 0.400 4.719 4.320 -0.001 0.000 0.255 639 K C -1.977 174.623 176.600 -0.000 0.000 0.934 639 K CA -0.709 55.577 56.287 -0.001 0.000 0.810 639 K CB 2.619 35.120 32.500 0.001 0.000 1.315 639 K HN 0.082 nan 8.250 nan 0.000 0.433 640 E N 2.457 122.657 120.200 0.000 0.000 2.191 640 E HA 0.486 4.836 4.350 -0.001 0.000 0.278 640 E C -1.621 174.982 176.600 0.004 0.000 0.972 640 E CA -1.064 55.335 56.400 -0.001 0.000 0.804 640 E CB 1.890 31.587 29.700 -0.005 0.000 1.110 640 E HN 0.402 nan 8.360 nan 0.000 0.394 641 V N 6.260 126.177 119.914 0.006 0.000 2.686 641 V HA 0.424 4.544 4.120 -0.001 0.000 0.306 641 V C -2.463 173.640 176.094 0.016 0.000 1.065 641 V CA -2.301 60.010 62.300 0.018 0.000 0.894 641 V CB 2.284 34.121 31.823 0.025 0.000 1.004 641 V HN 0.692 nan 8.190 nan 0.000 0.424 642 P HA 0.253 nan 4.420 nan 0.000 0.267 642 P C -1.053 176.284 177.300 0.061 0.000 1.200 642 P CA 0.360 63.462 63.100 0.003 0.000 0.772 642 P CB 0.837 32.572 31.700 0.058 0.000 0.855 643 V N -1.805 118.106 119.914 -0.006 0.000 3.087 643 V HA 0.855 4.974 4.120 -0.001 0.000 0.306 643 V C -0.652 175.481 176.094 0.065 0.000 1.187 643 V CA -1.532 60.814 62.300 0.075 0.000 0.999 643 V CB 1.486 33.333 31.823 0.040 0.000 1.049 643 V HN 0.653 nan 8.190 nan 0.000 0.431 644 A N 2.754 125.685 122.820 0.186 0.000 2.304 644 A HA 0.937 5.257 4.320 -0.001 0.000 0.301 644 A C -0.519 177.147 177.584 0.137 0.000 1.132 644 A CA -0.619 51.532 52.037 0.190 0.000 0.819 644 A CB 0.535 19.678 19.000 0.239 0.000 1.094 644 A HN 0.998 nan 8.150 nan 0.000 0.492 645 I N 2.013 122.680 120.570 0.161 0.000 2.476 645 I HA 0.222 4.392 4.170 -0.001 0.000 0.281 645 I C -0.374 175.888 176.117 0.243 0.000 1.040 645 I CA -0.202 61.198 61.300 0.167 0.000 1.094 645 I CB 1.781 39.855 38.000 0.123 0.000 1.219 645 I HN 0.556 nan 8.210 nan 0.000 0.450 646 K N 5.017 125.562 120.400 0.242 0.000 2.285 646 K HA 0.392 4.712 4.320 -0.001 0.000 0.286 646 K C 0.213 177.063 176.600 0.417 0.000 1.072 646 K CA -0.406 56.079 56.287 0.331 0.000 0.913 646 K CB 1.166 33.861 32.500 0.326 0.000 1.067 646 K HN 0.631 nan 8.250 nan 0.000 0.479 647 T N 0.063 114.812 114.554 0.325 0.000 2.934 647 T HA 0.420 4.770 4.350 -0.001 0.000 0.283 647 T C -0.365 174.280 174.700 -0.093 0.000 1.005 647 T CA -1.028 61.162 62.100 0.151 0.000 1.041 647 T CB 1.013 69.979 68.868 0.165 0.000 1.042 647 T HN 0.271 nan 8.240 nan 0.000 0.505 648 L N 2.761 123.725 121.223 -0.431 0.000 2.280 648 L HA 0.424 4.764 4.340 -0.001 0.000 0.287 648 L C 0.326 177.093 176.870 -0.170 0.000 1.023 648 L CA -0.811 53.650 54.840 -0.632 0.000 0.819 648 L CB 0.918 42.268 42.059 -1.182 0.000 1.212 648 L HN 0.859 nan 8.230 nan 0.000 0.420 649 K N 4.563 124.957 120.400 -0.010 0.000 2.448 649 K HA 0.417 4.736 4.320 -0.001 0.000 0.278 649 K C -0.013 176.675 176.600 0.147 0.000 1.009 649 K CA 0.024 56.354 56.287 0.073 0.000 0.995 649 K CB 0.348 32.898 32.500 0.083 0.000 0.917 649 K HN 0.725 nan 8.250 nan 0.000 0.481 650 A N 2.277 125.163 122.820 0.111 0.000 2.561 650 A HA 0.325 4.644 4.320 -0.001 0.000 0.234 650 A C 1.387 178.979 177.584 0.014 0.000 1.055 650 A CA 0.711 52.804 52.037 0.092 0.000 0.756 650 A CB -0.830 18.192 19.000 0.037 0.000 0.986 650 A HN 1.355 nan 8.150 nan 0.000 0.505 651 G N 0.393 109.091 108.800 -0.171 0.000 2.176 651 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.253 651 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.253 651 G C 0.196 175.001 174.900 -0.158 0.000 0.979 651 G CA 0.586 45.569 45.100 -0.195 0.000 0.641 651 G HN 2.257 nan 8.290 nan 0.000 0.530 652 Y N 1.949 122.241 120.300 -0.013 0.000 2.903 652 Y HA 0.388 4.937 4.550 -0.001 0.000 0.338 652 Y C 1.029 176.931 175.900 0.004 0.000 1.265 652 Y CA -0.135 57.963 58.100 -0.003 0.000 1.532 652 Y CB -0.241 38.189 38.460 -0.049 0.000 1.293 652 Y HN 0.568 nan 8.280 nan 0.000 0.609 653 T N -0.505 114.148 114.554 0.166 0.000 2.824 653 T HA 0.186 4.535 4.350 -0.001 0.000 0.277 653 T C 0.821 175.661 174.700 0.233 0.000 0.975 653 T CA -0.041 62.125 62.100 0.110 0.000 0.966 653 T CB 1.432 70.353 68.868 0.089 0.000 1.054 653 T HN 0.831 nan 8.240 nan 0.000 0.533 654 E N 0.390 120.679 120.200 0.147 0.000 2.051 654 E HA -0.128 4.222 4.350 -0.001 0.000 0.192 654 E C 2.064 178.731 176.600 0.112 0.000 0.991 654 E CA 1.522 58.007 56.400 0.141 0.000 0.799 654 E CB -0.362 29.388 29.700 0.083 0.000 0.748 654 E HN 0.702 nan 8.360 nan 0.000 0.449 655 K N 0.014 120.475 120.400 0.102 0.000 2.074 655 K HA -0.234 4.086 4.320 -0.001 0.000 0.209 655 K C 2.191 178.866 176.600 0.125 0.000 1.048 655 K CA 1.896 58.242 56.287 0.098 0.000 0.926 655 K CB -0.096 32.462 32.500 0.097 0.000 0.713 655 K HN 0.270 nan 8.250 nan 0.000 0.444 656 Q N -0.286 119.617 119.800 0.171 0.000 2.119 656 Q HA -0.126 4.214 4.340 -0.001 0.000 0.201 656 Q C 2.260 178.239 176.000 -0.036 0.000 0.972 656 Q CA 1.058 56.986 55.803 0.208 0.000 0.847 656 Q CB -0.104 28.833 28.738 0.331 0.000 0.903 656 Q HN 0.253 nan 8.270 nan 0.000 0.433 657 R N 0.438 120.929 120.500 -0.014 0.000 2.080 657 R HA -0.162 4.178 4.340 -0.001 0.000 0.236 657 R C 2.106 178.348 176.300 -0.097 0.000 1.137 657 R CA 1.514 57.515 56.100 -0.165 0.000 0.943 657 R CB -0.259 29.960 30.300 -0.135 0.000 0.846 657 R HN 0.128 nan 8.270 nan 0.000 0.431 658 V N 1.659 121.550 119.914 -0.038 0.000 2.295 658 V HA -0.230 3.890 4.120 -0.001 0.000 0.246 658 V C 1.703 177.763 176.094 -0.058 0.000 1.049 658 V CA 2.145 64.425 62.300 -0.034 0.000 1.024 658 V CB -0.498 31.326 31.823 0.001 0.000 0.648 658 V HN 0.385 nan 8.190 nan 0.000 0.447 659 D N -0.594 119.782 120.400 -0.041 0.000 2.149 659 D HA -0.189 4.450 4.640 -0.001 0.000 0.198 659 D C 1.819 177.964 176.300 -0.257 0.000 0.990 659 D CA 1.331 55.315 54.000 -0.027 0.000 0.839 659 D CB -0.336 40.586 40.800 0.202 0.000 0.948 659 D HN 0.487 nan 8.370 nan 0.000 0.460 660 F N 1.074 120.565 119.950 -0.766 0.000 2.060 660 F HA -0.097 4.429 4.527 -0.001 0.000 0.295 660 F C 2.137 177.703 175.800 -0.390 0.000 1.120 660 F CA 1.208 58.635 58.000 -0.956 0.000 1.205 660 F CB -0.192 38.208 39.000 -0.999 0.000 0.986 660 F HN -0.145 nan 8.300 nan 0.000 0.470 661 L N 0.062 121.145 121.223 -0.235 0.000 2.191 661 L HA -0.124 4.216 4.340 -0.001 0.000 0.212 661 L C 2.679 179.427 176.870 -0.204 0.000 1.103 661 L CA 1.043 55.752 54.840 -0.220 0.000 0.769 661 L CB -1.505 40.505 42.059 -0.080 0.000 0.908 661 L HN 0.425 nan 8.230 nan 0.000 0.438 662 G N 0.134 108.838 108.800 -0.160 0.000 2.421 662 G HA2 -0.327 3.632 3.960 -0.001 0.000 0.216 662 G HA3 -0.327 3.632 3.960 -0.001 0.000 0.216 662 G C 1.400 176.233 174.900 -0.111 0.000 1.171 662 G CA 0.874 45.910 45.100 -0.107 0.000 0.775 662 G HN 0.476 nan 8.290 nan 0.000 0.543 663 E N 0.679 120.813 120.200 -0.110 0.000 2.097 663 E HA -0.116 4.234 4.350 -0.001 0.000 0.196 663 E C 2.612 179.145 176.600 -0.112 0.000 1.000 663 E CA 1.487 57.854 56.400 -0.056 0.000 0.804 663 E CB -0.380 29.308 29.700 -0.020 0.000 0.740 663 E HN 0.340 nan 8.360 nan 0.000 0.454 664 A N 0.595 123.293 122.820 -0.203 0.000 1.930 664 A HA -0.042 4.277 4.320 -0.001 0.000 0.217 664 A C 2.456 179.929 177.584 -0.184 0.000 1.175 664 A CA 1.536 53.459 52.037 -0.190 0.000 0.627 664 A CB -1.209 17.655 19.000 -0.227 0.000 0.815 664 A HN 0.470 nan 8.150 nan 0.000 0.443 665 G N 0.008 108.702 108.800 -0.178 0.000 2.422 665 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.218 665 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.218 665 G C 1.505 176.245 174.900 -0.266 0.000 1.146 665 G CA 1.181 46.171 45.100 -0.183 0.000 0.769 665 G HN 0.492 nan 8.290 nan 0.000 0.547 666 I N -0.055 120.345 120.570 -0.283 0.000 2.277 666 I HA -0.034 4.136 4.170 -0.001 0.000 0.243 666 I C 2.721 178.358 176.117 -0.800 0.000 1.094 666 I CA 0.878 61.911 61.300 -0.445 0.000 1.393 666 I CB -0.181 37.689 38.000 -0.217 0.000 1.078 666 I HN 0.181 nan 8.210 nan 0.000 0.417 667 M N 0.804 120.083 119.600 -0.536 0.000 2.213 667 M HA -0.130 4.349 4.480 -0.001 0.000 0.263 667 M C 1.991 178.036 176.300 -0.426 0.000 1.062 667 M CA 2.027 57.022 55.300 -0.508 0.000 1.105 667 M CB -0.308 32.194 32.600 -0.162 0.000 1.385 667 M HN 0.263 nan 8.290 nan 0.000 0.417 668 G N -0.697 107.887 108.800 -0.360 0.000 2.572 668 G HA2 -0.149 3.810 3.960 -0.001 0.000 0.216 668 G HA3 -0.149 3.810 3.960 -0.001 0.000 0.216 668 G C 1.200 175.930 174.900 -0.283 0.000 1.133 668 G CA 0.113 45.065 45.100 -0.246 0.000 0.791 668 G HN 0.558 nan 8.290 nan 0.000 0.538 669 Q N -0.610 118.884 119.800 -0.510 0.000 2.472 669 Q HA 0.147 4.487 4.340 -0.001 0.000 0.208 669 Q C -0.319 175.476 176.000 -0.342 0.000 0.958 669 Q CA 0.147 55.649 55.803 -0.502 0.000 0.932 669 Q CB 0.069 28.386 28.738 -0.702 0.000 1.007 669 Q HN 0.547 nan 8.270 nan 0.000 0.508 670 F N -0.646 119.246 119.950 -0.097 0.000 2.469 670 F HA 0.387 4.914 4.527 -0.001 0.000 0.332 670 F C 0.155 175.945 175.800 -0.016 0.000 1.103 670 F CA -1.190 56.822 58.000 0.020 0.000 0.979 670 F CB 1.951 40.898 39.000 -0.088 0.000 1.137 670 F HN -0.327 nan 8.300 nan 0.000 0.463 671 S N 3.231 119.054 115.700 0.205 0.000 2.746 671 S HA 0.330 4.799 4.470 -0.001 0.000 0.273 671 S C -1.582 172.884 174.600 -0.223 0.000 1.172 671 S CA -0.330 57.873 58.200 0.004 0.000 1.116 671 S CB 0.130 63.354 63.200 0.041 0.000 1.057 671 S HN 0.747 nan 8.310 nan 0.000 0.483 672 H N 2.360 121.207 119.070 -0.371 0.000 3.112 672 H HA 0.188 4.744 4.556 -0.001 0.000 0.347 672 H C 0.371 175.593 175.328 -0.177 0.000 1.188 672 H CA -0.307 55.466 56.048 -0.458 0.000 1.240 672 H CB 1.350 30.495 29.762 -1.028 0.000 1.920 672 H HN 0.762 nan 8.280 nan 0.000 0.535 673 H N 3.443 122.185 119.070 -0.546 0.000 2.357 673 H HA -0.064 4.492 4.556 -0.001 0.000 0.296 673 H C 0.407 175.717 175.328 -0.031 0.000 1.108 673 H CA 2.316 58.221 56.048 -0.238 0.000 1.273 673 H CB 0.423 30.017 29.762 -0.280 0.000 1.367 673 H HN 0.447 nan 8.280 nan 0.000 0.498 674 N N 0.300 119.067 118.700 0.112 0.000 2.380 674 N HA 0.097 4.837 4.740 -0.001 0.000 0.255 674 N C -0.768 174.779 175.510 0.063 0.000 1.158 674 N CA 0.093 53.164 53.050 0.035 0.000 0.878 674 N CB 1.142 39.694 38.487 0.108 0.000 1.138 674 N HN 0.201 nan 8.380 nan 0.000 0.509 675 I N 1.395 122.006 120.570 0.068 0.000 2.499 675 I HA 0.326 4.496 4.170 -0.001 0.000 0.288 675 I C 0.259 176.444 176.117 0.113 0.000 1.048 675 I CA -0.979 60.391 61.300 0.116 0.000 1.062 675 I CB 1.758 39.781 38.000 0.039 0.000 1.238 675 I HN -0.188 nan 8.210 nan 0.000 0.426 676 I N 5.334 126.017 120.570 0.188 0.000 2.826 676 I HA -0.089 4.080 4.170 -0.001 0.000 0.295 676 I C 1.076 177.265 176.117 0.120 0.000 1.213 676 I CA 0.639 62.024 61.300 0.141 0.000 1.436 676 I CB -0.025 38.078 38.000 0.171 0.000 1.348 676 I HN 0.477 nan 8.210 nan 0.000 0.570 677 R N 6.349 126.887 120.500 0.064 0.000 2.221 677 R HA 0.399 4.738 4.340 -0.001 0.000 0.327 677 R C -0.900 175.421 176.300 0.035 0.000 1.033 677 R CA -0.914 55.209 56.100 0.039 0.000 0.887 677 R CB 0.589 30.903 30.300 0.023 0.000 1.057 677 R HN 0.541 nan 8.270 nan 0.000 0.455 678 L N 4.901 126.132 121.223 0.014 0.000 2.433 678 L HA 0.101 4.441 4.340 -0.001 0.000 0.275 678 L C 0.786 177.655 176.870 -0.002 0.000 1.128 678 L CA 0.520 55.359 54.840 -0.002 0.000 0.875 678 L CB 0.951 42.986 42.059 -0.039 0.000 1.171 678 L HN 0.760 nan 8.230 nan 0.000 0.463 679 E N 3.929 124.134 120.200 0.009 0.000 2.152 679 E HA 0.182 4.532 4.350 -0.001 0.000 0.192 679 E C 0.779 177.377 176.600 -0.002 0.000 0.983 679 E CA 0.859 57.263 56.400 0.007 0.000 0.818 679 E CB 0.048 29.758 29.700 0.018 0.000 0.758 679 E HN 0.850 nan 8.360 nan 0.000 0.467 680 G N -0.308 108.487 108.800 -0.008 0.000 2.350 680 G HA2 0.227 4.186 3.960 -0.001 0.000 0.304 680 G HA3 0.227 4.186 3.960 -0.001 0.000 0.304 680 G C -0.903 173.990 174.900 -0.013 0.000 1.421 680 G CA -0.406 44.686 45.100 -0.013 0.000 0.934 680 G HN 0.162 nan 8.290 nan 0.000 0.632 681 V N -1.775 118.131 119.914 -0.013 0.000 2.975 681 V HA 0.887 5.007 4.120 -0.001 0.000 0.318 681 V C 0.175 176.282 176.094 0.022 0.000 1.077 681 V CA -1.274 61.026 62.300 -0.001 0.000 1.000 681 V CB 1.851 33.662 31.823 -0.020 0.000 1.066 681 V HN 0.820 nan 8.190 nan 0.000 0.452 682 I N 3.111 123.709 120.570 0.046 0.000 2.390 682 I HA 0.378 4.548 4.170 -0.001 0.000 0.283 682 I C 0.643 176.800 176.117 0.067 0.000 1.016 682 I CA -0.071 61.259 61.300 0.050 0.000 1.151 682 I CB 1.841 39.854 38.000 0.022 0.000 1.293 682 I HN 0.944 nan 8.210 nan 0.000 0.458 683 S N 3.067 118.804 115.700 0.062 0.000 2.632 683 S HA 0.200 4.669 4.470 -0.001 0.000 0.237 683 S C 1.186 175.797 174.600 0.018 0.000 1.037 683 S CA -0.388 57.829 58.200 0.028 0.000 1.009 683 S CB 0.270 63.474 63.200 0.008 0.000 0.974 683 S HN 0.545 nan 8.310 nan 0.000 0.544 684 K N -0.041 120.399 120.400 0.067 0.000 2.334 684 K HA 0.353 4.673 4.320 -0.001 0.000 0.195 684 K C -0.494 175.985 176.600 -0.202 0.000 1.045 684 K CA 0.410 56.658 56.287 -0.063 0.000 1.004 684 K CB 0.277 32.727 32.500 -0.084 0.000 0.837 684 K HN 0.477 nan 8.250 nan 0.000 0.510 685 Y N -0.222 120.041 120.300 -0.062 0.000 2.686 685 Y HA 0.418 4.968 4.550 -0.001 0.000 0.330 685 Y C 0.024 175.894 175.900 -0.049 0.000 1.082 685 Y CA -1.514 56.548 58.100 -0.063 0.000 1.158 685 Y CB 1.109 39.504 38.460 -0.109 0.000 1.333 685 Y HN -0.422 nan 8.280 nan 0.000 0.519 686 K N 0.347 120.832 120.400 0.141 0.000 2.245 686 K HA 0.499 4.818 4.320 -0.001 0.000 0.234 686 K C -2.679 173.941 176.600 0.033 0.000 1.021 686 K CA -1.718 54.611 56.287 0.071 0.000 0.898 686 K CB 0.244 32.788 32.500 0.073 0.000 1.163 686 K HN 0.352 nan 8.250 nan 0.000 0.459 687 P HA -0.248 nan 4.420 nan 0.000 0.244 687 P C -1.073 176.213 177.300 -0.023 0.000 1.052 687 P CA 1.104 64.197 63.100 -0.012 0.000 0.761 687 P CB -0.068 31.617 31.700 -0.025 0.000 0.616 688 M N 3.468 123.019 119.600 -0.082 0.000 2.238 688 M HA 0.249 4.728 4.480 -0.001 0.000 0.347 688 M C 0.790 177.100 176.300 0.017 0.000 1.173 688 M CA 0.867 56.132 55.300 -0.059 0.000 1.147 688 M CB 0.272 32.769 32.600 -0.172 0.000 1.547 688 M HN 0.266 nan 8.290 nan 0.000 0.455 689 M N 3.410 123.111 119.600 0.168 0.000 2.619 689 M HA 0.610 5.090 4.480 -0.001 0.000 0.297 689 M C -1.151 175.299 176.300 0.251 0.000 1.229 689 M CA -0.669 54.785 55.300 0.257 0.000 0.860 689 M CB 2.596 35.263 32.600 0.112 0.000 1.741 689 M HN 0.553 nan 8.290 nan 0.000 0.462 690 I N 3.159 123.852 120.570 0.206 0.000 2.418 690 I HA 0.433 4.602 4.170 -0.001 0.000 0.287 690 I C -0.890 175.259 176.117 0.053 0.000 1.008 690 I CA -0.732 60.572 61.300 0.006 0.000 1.104 690 I CB 1.776 39.645 38.000 -0.218 0.000 1.264 690 I HN 0.489 nan 8.210 nan 0.000 0.438 691 I N 5.650 126.239 120.570 0.031 0.000 2.339 691 I HA 0.403 4.573 4.170 -0.001 0.000 0.290 691 I C 0.372 176.514 176.117 0.042 0.000 0.994 691 I CA -0.196 61.131 61.300 0.044 0.000 1.191 691 I CB 1.290 39.307 38.000 0.029 0.000 1.343 691 I HN 0.576 nan 8.210 nan 0.000 0.458 692 T N 1.796 116.390 114.554 0.066 0.000 2.888 692 T HA 0.504 4.853 4.350 -0.001 0.000 0.288 692 T C -0.247 174.506 174.700 0.088 0.000 1.063 692 T CA -0.991 61.151 62.100 0.069 0.000 1.010 692 T CB 1.903 70.819 68.868 0.079 0.000 1.214 692 T HN 0.590 nan 8.240 nan 0.000 0.533 693 E N 0.483 120.728 120.200 0.075 0.000 2.413 693 E HA 0.090 4.439 4.350 -0.001 0.000 0.263 693 E C -0.948 175.729 176.600 0.129 0.000 1.015 693 E CA -0.758 55.692 56.400 0.083 0.000 0.916 693 E CB 0.299 30.024 29.700 0.042 0.000 0.947 693 E HN 0.673 nan 8.360 nan 0.000 0.440 694 Y N 3.274 123.577 120.300 0.006 0.000 2.377 694 Y HA 0.107 4.657 4.550 -0.001 0.000 0.330 694 Y C -0.316 175.574 175.900 -0.017 0.000 1.108 694 Y CA -0.811 57.290 58.100 0.003 0.000 1.308 694 Y CB 0.720 39.185 38.460 0.007 0.000 1.216 694 Y HN 0.444 nan 8.280 nan 0.000 0.518 695 M N 6.453 125.683 119.600 -0.616 0.000 2.023 695 M HA 0.148 4.628 4.480 -0.001 0.000 0.325 695 M C 0.671 176.449 176.300 -0.871 0.000 0.963 695 M CA -0.271 54.691 55.300 -0.563 0.000 0.928 695 M CB 1.235 33.656 32.600 -0.298 0.000 1.429 695 M HN 0.826 nan 8.290 nan 0.000 0.404 696 E N 1.651 121.367 120.200 -0.807 0.000 2.085 696 E HA -0.180 4.169 4.350 -0.001 0.000 0.194 696 E C 0.601 176.966 176.600 -0.391 0.000 0.994 696 E CA 1.504 57.528 56.400 -0.627 0.000 0.801 696 E CB 0.246 29.784 29.700 -0.270 0.000 0.743 696 E HN 0.713 nan 8.360 nan 0.000 0.453 697 N N -0.416 118.009 118.700 -0.458 0.000 2.336 697 N HA 0.086 4.825 4.740 -0.001 0.000 0.189 697 N C 0.577 175.829 175.510 -0.430 0.000 1.113 697 N CA 0.209 52.903 53.050 -0.594 0.000 0.858 697 N CB 0.956 38.645 38.487 -1.331 0.000 0.970 697 N HN 0.173 nan 8.380 nan 0.000 0.471 698 G N 0.897 109.519 108.800 -0.297 0.000 2.562 698 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.250 698 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.250 698 G C -0.150 174.690 174.900 -0.101 0.000 1.269 698 G CA -0.392 44.623 45.100 -0.142 0.000 0.919 698 G HN 0.419 nan 8.290 nan 0.000 0.574 699 A N -0.863 121.949 122.820 -0.013 0.000 2.407 699 A HA 0.640 4.959 4.320 -0.001 0.000 0.248 699 A C 1.487 179.121 177.584 0.083 0.000 1.082 699 A CA 0.772 52.819 52.037 0.018 0.000 0.785 699 A CB 0.980 19.997 19.000 0.029 0.000 1.020 699 A HN 2.105 nan 8.150 nan 0.000 0.489 700 L N 1.241 122.512 121.223 0.081 0.000 2.095 700 L HA -0.036 4.304 4.340 -0.001 0.000 0.204 700 L C 2.039 179.024 176.870 0.193 0.000 1.080 700 L CA 2.658 57.589 54.840 0.152 0.000 0.759 700 L CB -0.603 41.512 42.059 0.093 0.000 0.914 700 L HN 0.861 nan 8.230 nan 0.000 0.439 701 D N -0.098 120.386 120.400 0.139 0.000 2.144 701 D HA -0.313 4.326 4.640 -0.001 0.000 0.199 701 D C 1.967 178.357 176.300 0.149 0.000 0.984 701 D CA 1.886 55.971 54.000 0.141 0.000 0.834 701 D CB -0.350 40.535 40.800 0.141 0.000 0.955 701 D HN 0.578 nan 8.370 nan 0.000 0.465 702 K N -0.790 119.703 120.400 0.155 0.000 2.076 702 K HA -0.113 4.207 4.320 -0.001 0.000 0.204 702 K C 2.197 178.923 176.600 0.211 0.000 1.051 702 K CA 0.281 56.659 56.287 0.151 0.000 0.949 702 K CB -0.421 32.152 32.500 0.122 0.000 0.726 702 K HN 0.016 nan 8.250 nan 0.000 0.443 703 F N 2.408 122.406 119.950 0.080 0.000 2.091 703 F HA -0.176 4.351 4.527 -0.001 0.000 0.299 703 F C 1.676 177.578 175.800 0.171 0.000 1.103 703 F CA 1.484 59.551 58.000 0.111 0.000 1.228 703 F CB -0.418 38.645 39.000 0.104 0.000 0.984 703 F HN -0.017 nan 8.300 nan 0.000 0.477 704 L N -0.404 120.874 121.223 0.091 0.000 2.191 704 L HA -0.183 4.157 4.340 -0.001 0.000 0.212 704 L C 2.654 179.586 176.870 0.104 0.000 1.103 704 L CA 1.108 55.994 54.840 0.077 0.000 0.769 704 L CB -0.587 41.544 42.059 0.118 0.000 0.908 704 L HN 0.104 nan 8.230 nan 0.000 0.438 705 R N 0.066 120.614 120.500 0.079 0.000 2.090 705 R HA -0.125 4.214 4.340 -0.001 0.000 0.228 705 R C 2.018 178.312 176.300 -0.010 0.000 1.110 705 R CA 1.072 57.203 56.100 0.052 0.000 0.973 705 R CB -0.071 30.270 30.300 0.068 0.000 0.869 705 R HN 0.425 nan 8.270 nan 0.000 0.440 706 E N 0.087 120.277 120.200 -0.017 0.000 2.274 706 E HA -0.083 4.267 4.350 -0.001 0.000 0.194 706 E C 0.545 177.055 176.600 -0.149 0.000 0.996 706 E CA 0.737 57.108 56.400 -0.049 0.000 0.840 706 E CB 0.351 30.064 29.700 0.021 0.000 0.772 706 E HN -0.023 nan 8.360 nan 0.000 0.491 707 K N 1.462 121.714 120.400 -0.247 0.000 2.896 707 K HA 0.097 4.416 4.320 -0.001 0.000 0.210 707 K C -0.753 175.587 176.600 -0.434 0.000 1.116 707 K CA -0.208 55.829 56.287 -0.417 0.000 1.050 707 K CB 0.359 32.422 32.500 -0.728 0.000 0.812 707 K HN -0.003 nan 8.250 nan 0.000 0.462 708 D N 0.865 121.043 120.400 -0.370 0.000 2.487 708 D HA 0.045 4.684 4.640 -0.001 0.000 0.243 708 D C 1.202 176.980 176.300 -0.870 0.000 1.154 708 D CA 1.584 55.215 54.000 -0.615 0.000 0.876 708 D CB 0.466 41.068 40.800 -0.330 0.000 1.161 708 D HN 0.530 nan 8.370 nan 0.000 0.478 709 G N 3.730 111.543 108.800 -1.645 0.000 2.180 709 G HA2 -0.336 3.624 3.960 -0.001 0.000 0.263 709 G HA3 -0.336 3.624 3.960 -0.001 0.000 0.263 709 G C 0.718 175.316 174.900 -0.503 0.000 0.989 709 G CA 0.662 45.201 45.100 -0.934 0.000 0.692 709 G HN 0.652 nan 8.290 nan 0.000 0.526 710 E N -1.174 118.703 120.200 -0.539 0.000 2.481 710 E HA 0.320 4.669 4.350 -0.001 0.000 0.198 710 E C 0.182 176.532 176.600 -0.415 0.000 1.027 710 E CA -0.206 55.913 56.400 -0.468 0.000 0.900 710 E CB 0.358 29.681 29.700 -0.629 0.000 0.993 710 E HN 0.570 nan 8.360 nan 0.000 0.482 711 F N 0.988 121.027 119.950 0.148 0.000 2.507 711 F HA 0.208 4.735 4.527 -0.001 0.000 0.327 711 F C 0.940 176.807 175.800 0.112 0.000 1.068 711 F CA -1.379 56.695 58.000 0.123 0.000 0.965 711 F CB 1.467 40.534 39.000 0.112 0.000 1.192 711 F HN -0.188 nan 8.300 nan 0.000 0.476 712 S N 0.561 116.427 115.700 0.278 0.000 2.585 712 S HA 0.117 4.587 4.470 -0.001 0.000 0.273 712 S C 0.804 175.482 174.600 0.130 0.000 1.339 712 S CA -0.871 57.424 58.200 0.158 0.000 1.028 712 S CB 1.353 64.620 63.200 0.111 0.000 0.906 712 S HN 0.480 nan 8.310 nan 0.000 0.528 713 V N 2.084 122.049 119.914 0.085 0.000 2.568 713 V HA -0.136 3.984 4.120 -0.001 0.000 0.253 713 V C 2.194 178.304 176.094 0.026 0.000 1.072 713 V CA 1.721 64.049 62.300 0.046 0.000 1.084 713 V CB -1.014 30.830 31.823 0.036 0.000 0.676 713 V HN 0.835 nan 8.190 nan 0.000 0.469 714 L N -0.459 120.785 121.223 0.035 0.000 2.095 714 L HA -0.102 4.237 4.340 -0.001 0.000 0.204 714 L C 2.435 179.310 176.870 0.009 0.000 1.080 714 L CA 1.757 56.611 54.840 0.023 0.000 0.759 714 L CB -0.562 41.515 42.059 0.029 0.000 0.914 714 L HN 0.310 nan 8.230 nan 0.000 0.439 715 Q N -0.955 118.853 119.800 0.014 0.000 2.124 715 Q HA -0.174 4.166 4.340 -0.001 0.000 0.202 715 Q C 2.234 178.174 176.000 -0.101 0.000 0.977 715 Q CA 1.518 57.295 55.803 -0.043 0.000 0.850 715 Q CB -0.157 28.560 28.738 -0.035 0.000 0.901 715 Q HN 0.501 nan 8.270 nan 0.000 0.429 716 L N -0.428 120.754 121.223 -0.068 0.000 2.056 716 L HA -0.146 4.194 4.340 -0.001 0.000 0.207 716 L C 2.257 179.084 176.870 -0.073 0.000 1.078 716 L CA 0.718 55.492 54.840 -0.110 0.000 0.749 716 L CB -0.302 41.680 42.059 -0.128 0.000 0.901 716 L HN 0.101 nan 8.230 nan 0.000 0.433 717 V N 0.017 119.910 119.914 -0.035 0.000 2.453 717 V HA -0.138 3.981 4.120 -0.001 0.000 0.247 717 V C 2.594 178.697 176.094 0.015 0.000 1.048 717 V CA 1.784 64.082 62.300 -0.004 0.000 1.049 717 V CB -1.024 30.803 31.823 0.008 0.000 0.672 717 V HN 0.552 nan 8.190 nan 0.000 0.457 718 G N -0.669 108.132 108.800 0.001 0.000 2.432 718 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.219 718 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.219 718 G C 1.612 176.515 174.900 0.005 0.000 1.135 718 G CA 0.925 46.031 45.100 0.008 0.000 0.767 718 G HN 0.429 nan 8.290 nan 0.000 0.550 719 M N -0.242 119.341 119.600 -0.029 0.000 2.175 719 M HA 0.126 4.606 4.480 -0.001 0.000 0.264 719 M C 2.434 178.753 176.300 0.031 0.000 1.063 719 M CA 0.997 56.280 55.300 -0.029 0.000 1.119 719 M CB -0.225 32.329 32.600 -0.077 0.000 1.377 719 M HN 0.136 nan 8.290 nan 0.000 0.415 720 L N -0.442 120.811 121.223 0.050 0.000 2.156 720 L HA -0.150 4.189 4.340 -0.001 0.000 0.208 720 L C 2.571 179.592 176.870 0.251 0.000 1.095 720 L CA 0.946 55.878 54.840 0.152 0.000 0.770 720 L CB -0.515 41.608 42.059 0.107 0.000 0.914 720 L HN 0.321 nan 8.230 nan 0.000 0.439 721 R N 0.409 120.997 120.500 0.146 0.000 2.115 721 R HA -0.029 4.311 4.340 -0.001 0.000 0.226 721 R C 2.111 178.474 176.300 0.105 0.000 1.100 721 R CA 1.374 57.548 56.100 0.122 0.000 0.980 721 R CB -0.896 29.454 30.300 0.083 0.000 0.875 721 R HN 0.134 nan 8.270 nan 0.000 0.445 722 G N 1.512 110.366 108.800 0.091 0.000 2.480 722 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.216 722 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.216 722 G C 1.488 176.433 174.900 0.074 0.000 1.200 722 G CA 1.288 46.434 45.100 0.077 0.000 0.782 722 G HN 0.291 nan 8.290 nan 0.000 0.554 723 I N 1.712 122.344 120.570 0.102 0.000 2.113 723 I HA -0.300 3.869 4.170 -0.001 0.000 0.242 723 I C 3.343 179.496 176.117 0.059 0.000 1.064 723 I CA 1.410 62.786 61.300 0.126 0.000 1.320 723 I CB -0.378 37.781 38.000 0.264 0.000 1.028 723 I HN 0.258 nan 8.210 nan 0.000 0.406 724 A N 0.646 123.518 122.820 0.086 0.000 1.883 724 A HA -0.243 4.076 4.320 -0.001 0.000 0.217 724 A C 2.565 180.051 177.584 -0.164 0.000 1.186 724 A CA 2.256 54.181 52.037 -0.187 0.000 0.624 724 A CB -1.100 17.807 19.000 -0.155 0.000 0.822 724 A HN 0.479 nan 8.150 nan 0.000 0.444 725 A N -0.537 122.257 122.820 -0.044 0.000 1.884 725 A HA -0.015 4.305 4.320 -0.001 0.000 0.219 725 A C 2.511 179.975 177.584 -0.200 0.000 1.197 725 A CA 2.382 54.407 52.037 -0.019 0.000 0.637 725 A CB -1.617 17.462 19.000 0.133 0.000 0.827 725 A HN 0.901 nan 8.150 nan 0.000 0.450 726 G N -1.394 107.286 108.800 -0.199 0.000 2.440 726 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.218 726 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.218 726 G C 1.433 176.145 174.900 -0.314 0.000 1.154 726 G CA 1.381 46.296 45.100 -0.308 0.000 0.767 726 G HN 0.346 nan 8.290 nan 0.000 0.552 727 M N 0.400 119.745 119.600 -0.424 0.000 2.296 727 M HA 0.095 4.575 4.480 -0.001 0.000 0.265 727 M C 2.213 178.088 176.300 -0.707 0.000 1.064 727 M CA 0.830 55.666 55.300 -0.772 0.000 1.109 727 M CB -0.681 30.940 32.600 -1.632 0.000 1.396 727 M HN 0.333 nan 8.290 nan 0.000 0.430 728 K N -0.678 119.481 120.400 -0.401 0.000 2.057 728 K HA -0.211 4.109 4.320 -0.001 0.000 0.206 728 K C 2.145 178.674 176.600 -0.118 0.000 1.050 728 K CA 1.219 57.428 56.287 -0.130 0.000 0.935 728 K CB -0.260 32.226 32.500 -0.024 0.000 0.715 728 K HN 0.213 nan 8.250 nan 0.000 0.439 729 Y N 1.743 121.837 120.300 -0.344 0.000 2.097 729 Y HA -0.230 4.319 4.550 -0.001 0.000 0.282 729 Y C 1.790 177.524 175.900 -0.277 0.000 1.152 729 Y CA 1.706 59.602 58.100 -0.339 0.000 1.136 729 Y CB -0.264 37.806 38.460 -0.650 0.000 0.975 729 Y HN 0.001 nan 8.280 nan 0.000 0.498 730 L N -0.338 120.722 121.223 -0.272 0.000 2.012 730 L HA -0.263 4.076 4.340 -0.001 0.000 0.210 730 L C 2.761 179.548 176.870 -0.139 0.000 1.073 730 L CA 1.363 56.034 54.840 -0.282 0.000 0.748 730 L CB -1.111 40.903 42.059 -0.076 0.000 0.891 730 L HN 0.363 nan 8.230 nan 0.000 0.431 731 A N -0.134 122.629 122.820 -0.096 0.000 1.969 731 A HA -0.174 4.145 4.320 -0.001 0.000 0.218 731 A C 2.013 179.588 177.584 -0.016 0.000 1.169 731 A CA 1.583 53.629 52.037 0.015 0.000 0.635 731 A CB -0.464 18.611 19.000 0.126 0.000 0.810 731 A HN 0.421 nan 8.150 nan 0.000 0.445 732 N N -0.089 118.557 118.700 -0.089 0.000 2.142 732 N HA -0.066 4.674 4.740 -0.001 0.000 0.186 732 N C 1.296 176.735 175.510 -0.118 0.000 1.023 732 N CA 1.194 54.186 53.050 -0.096 0.000 0.852 732 N CB -0.346 38.073 38.487 -0.113 0.000 0.998 732 N HN 0.334 nan 8.380 nan 0.000 0.424 733 M N 0.689 120.162 119.600 -0.212 0.000 2.740 733 M HA 0.038 4.518 4.480 -0.001 0.000 0.230 733 M C -0.217 176.102 176.300 0.030 0.000 1.100 733 M CA 0.356 55.586 55.300 -0.117 0.000 1.047 733 M CB -1.484 31.017 32.600 -0.166 0.000 1.652 733 M HN 0.190 nan 8.290 nan 0.000 0.528 734 N N -1.081 117.639 118.700 0.032 0.000 2.741 734 N HA -0.265 4.475 4.740 -0.001 0.000 0.251 734 N C -0.527 175.064 175.510 0.135 0.000 1.112 734 N CA 0.410 53.503 53.050 0.073 0.000 0.750 734 N CB -1.485 37.037 38.487 0.060 0.000 1.119 734 N HN 0.462 nan 8.380 nan 0.000 0.561 735 Y N 0.958 121.274 120.300 0.027 0.000 2.367 735 Y HA 0.466 5.016 4.550 -0.001 0.000 0.342 735 Y C -0.265 175.693 175.900 0.096 0.000 0.979 735 Y CA -0.720 57.429 58.100 0.082 0.000 1.161 735 Y CB 0.829 39.364 38.460 0.124 0.000 1.155 735 Y HN -0.144 nan 8.280 nan 0.000 0.503 736 V N 7.317 127.025 119.914 -0.344 0.000 2.348 736 V HA 0.018 4.138 4.120 -0.001 0.000 0.270 736 V C 1.274 177.161 176.094 -0.343 0.000 1.037 736 V CA -0.296 61.910 62.300 -0.158 0.000 0.872 736 V CB 0.644 32.448 31.823 -0.032 0.000 1.002 736 V HN 0.904 nan 8.190 nan 0.000 0.464 737 H N 5.513 124.530 119.070 -0.089 0.000 2.321 737 H HA -0.097 4.459 4.556 -0.001 0.000 0.300 737 H C 1.727 177.075 175.328 0.033 0.000 1.087 737 H CA 2.250 58.335 56.048 0.062 0.000 1.319 737 H CB 0.366 30.250 29.762 0.204 0.000 1.379 737 H HN 0.753 nan 8.280 nan 0.000 0.501 738 R N -1.172 119.520 120.500 0.321 0.000 3.746 738 R HA -0.204 4.136 4.340 -0.001 0.000 0.465 738 R C -0.133 176.390 176.300 0.370 0.000 0.725 738 R CA 1.499 57.786 56.100 0.312 0.000 1.545 738 R CB -1.480 28.784 30.300 -0.059 0.000 2.197 738 R HN 0.364 nan 8.270 nan 0.000 0.438 739 D N 0.143 120.847 120.400 0.506 0.000 2.908 739 D HA 0.189 4.828 4.640 -0.001 0.000 0.361 739 D C -1.086 175.275 176.300 0.102 0.000 1.416 739 D CA -0.433 53.749 54.000 0.304 0.000 0.796 739 D CB 0.503 41.446 40.800 0.237 0.000 1.185 739 D HN 0.099 nan 8.370 nan 0.000 0.451 740 L N 1.324 122.562 121.223 0.025 0.000 2.319 740 L HA 0.749 5.088 4.340 -0.001 0.000 0.280 740 L C -0.673 176.206 176.870 0.016 0.000 1.099 740 L CA 0.186 54.911 54.840 -0.191 0.000 0.828 740 L CB 0.747 42.786 42.059 -0.033 0.000 1.150 740 L HN 0.150 nan 8.230 nan 0.000 0.442 741 A N 3.773 126.548 122.820 -0.075 0.000 2.597 741 A HA 0.690 5.009 4.320 -0.001 0.000 0.292 741 A C 0.362 177.947 177.584 0.001 0.000 1.057 741 A CA -0.165 51.836 52.037 -0.059 0.000 0.674 741 A CB 0.500 19.102 19.000 -0.663 0.000 1.278 741 A HN 1.118 nan 8.150 nan 0.000 0.416 742 A N 0.677 123.579 122.820 0.138 0.000 1.972 742 A HA -0.107 4.212 4.320 -0.001 0.000 0.219 742 A C 1.882 179.488 177.584 0.037 0.000 1.169 742 A CA 1.859 53.957 52.037 0.101 0.000 0.635 742 A CB -0.578 18.518 19.000 0.161 0.000 0.810 742 A HN 1.086 nan 8.150 nan 0.000 0.446 743 R N -0.745 119.748 120.500 -0.012 0.000 2.285 743 R HA -0.001 4.339 4.340 -0.001 0.000 0.213 743 R C 0.133 176.399 176.300 -0.057 0.000 1.068 743 R CA 1.412 57.490 56.100 -0.037 0.000 1.004 743 R CB -0.391 29.860 30.300 -0.083 0.000 0.873 743 R HN 0.295 nan 8.270 nan 0.000 0.467 744 N N 0.554 119.206 118.700 -0.080 0.000 2.273 744 N HA 0.179 4.919 4.740 -0.001 0.000 0.231 744 N C -0.835 174.625 175.510 -0.082 0.000 1.134 744 N CA 0.074 53.073 53.050 -0.084 0.000 0.856 744 N CB 0.663 39.093 38.487 -0.096 0.000 1.068 744 N HN 0.127 nan 8.380 nan 0.000 0.510 745 I N 1.199 121.739 120.570 -0.050 0.000 2.474 745 I HA 0.367 4.536 4.170 -0.001 0.000 0.294 745 I C -0.203 175.892 176.117 -0.037 0.000 1.005 745 I CA -0.759 60.518 61.300 -0.039 0.000 1.113 745 I CB 1.742 39.737 38.000 -0.010 0.000 1.289 745 I HN -0.236 nan 8.210 nan 0.000 0.436 746 L N 6.148 127.338 121.223 -0.055 0.000 2.322 746 L HA 0.707 5.047 4.340 -0.001 0.000 0.269 746 L C -0.147 176.649 176.870 -0.123 0.000 1.012 746 L CA -0.872 53.916 54.840 -0.085 0.000 0.815 746 L CB 2.073 44.081 42.059 -0.085 0.000 1.295 746 L HN 0.216 nan 8.230 nan 0.000 0.438 747 V N 1.509 121.304 119.914 -0.199 0.000 2.789 747 V HA 0.543 4.662 4.120 -0.001 0.000 0.311 747 V C -0.414 175.477 176.094 -0.338 0.000 1.073 747 V CA -0.970 61.174 62.300 -0.260 0.000 0.921 747 V CB 1.976 33.596 31.823 -0.338 0.000 1.009 747 V HN 0.960 nan 8.190 nan 0.000 0.426 748 N N 1.109 119.641 118.700 -0.280 0.000 2.619 748 N HA 0.319 5.059 4.740 -0.001 0.000 0.294 748 N C 0.697 176.078 175.510 -0.214 0.000 1.279 748 N CA -0.383 52.508 53.050 -0.265 0.000 0.867 748 N CB 1.832 40.201 38.487 -0.196 0.000 1.329 748 N HN 0.346 nan 8.380 nan 0.000 0.557 749 S N 0.213 115.822 115.700 -0.152 0.000 2.392 749 S HA -0.161 4.309 4.470 -0.001 0.000 0.232 749 S C 1.001 175.586 174.600 -0.025 0.000 1.041 749 S CA 1.239 59.397 58.200 -0.071 0.000 1.026 749 S CB -0.540 62.645 63.200 -0.025 0.000 0.845 749 S HN 0.574 nan 8.310 nan 0.000 0.465 750 N N 1.029 119.710 118.700 -0.033 0.000 2.383 750 N HA 0.264 5.004 4.740 -0.001 0.000 0.192 750 N C 0.380 175.873 175.510 -0.027 0.000 1.141 750 N CA 0.165 53.210 53.050 -0.008 0.000 0.851 750 N CB -0.084 38.407 38.487 0.006 0.000 0.976 750 N HN 0.363 nan 8.380 nan 0.000 0.465 751 L N -1.887 119.295 121.223 -0.068 0.000 4.800 751 L HA -0.191 4.148 4.340 -0.001 0.000 0.412 751 L C -0.499 176.311 176.870 -0.101 0.000 1.063 751 L CA -0.069 54.712 54.840 -0.099 0.000 1.114 751 L CB -2.196 39.790 42.059 -0.122 0.000 2.089 751 L HN -0.137 nan 8.230 nan 0.000 0.686 752 V N 0.321 120.176 119.914 -0.099 0.000 2.585 752 V HA 0.030 4.150 4.120 -0.001 0.000 0.296 752 V C 0.896 176.906 176.094 -0.140 0.000 1.035 752 V CA 0.184 62.411 62.300 -0.122 0.000 1.084 752 V CB 1.137 32.839 31.823 -0.203 0.000 0.953 752 V HN 0.341 nan 8.190 nan 0.000 0.483 753 C N 6.376 125.612 119.300 -0.106 0.000 2.303 753 C HA 0.555 5.015 4.460 -0.001 0.000 0.326 753 C C 0.298 175.242 174.990 -0.077 0.000 1.285 753 C CA -1.080 57.891 59.018 -0.079 0.000 1.675 753 C CB 0.129 27.851 27.740 -0.031 0.000 2.289 753 C HN 0.853 nan 8.230 nan 0.000 0.512 754 K N 2.501 122.858 120.400 -0.071 0.000 2.397 754 K HA 0.543 4.863 4.320 -0.001 0.000 0.253 754 K C -1.069 175.524 176.600 -0.012 0.000 0.932 754 K CA -0.602 55.659 56.287 -0.044 0.000 0.795 754 K CB 2.014 34.477 32.500 -0.060 0.000 1.159 754 K HN 0.395 nan 8.250 nan 0.000 0.424 755 V N 2.137 122.063 119.914 0.020 0.000 2.521 755 V HA 0.071 4.191 4.120 -0.001 0.000 0.286 755 V C 0.400 176.487 176.094 -0.011 0.000 1.034 755 V CA 0.300 62.598 62.300 -0.003 0.000 1.045 755 V CB 1.055 32.904 31.823 0.044 0.000 0.974 755 V HN 0.788 nan 8.190 nan 0.000 0.480 756 S N 2.074 117.653 115.700 -0.202 0.000 2.841 756 S HA 0.530 4.999 4.470 -0.001 0.000 0.318 756 S C -0.392 173.867 174.600 -0.569 0.000 1.127 756 S CA -0.224 57.806 58.200 -0.283 0.000 0.883 756 S CB 1.197 64.343 63.200 -0.089 0.000 1.271 756 S HN 1.079 nan 8.310 nan 0.000 0.567 757 D N 0.179 120.360 120.400 -0.365 0.000 3.133 757 D HA -0.181 4.459 4.640 -0.001 0.000 0.239 757 D C -1.426 174.620 176.300 -0.424 0.000 1.136 757 D CA 0.701 54.554 54.000 -0.245 0.000 0.898 757 D CB -1.559 39.187 40.800 -0.090 0.000 0.959 757 D HN 0.298 nan 8.370 nan 0.000 0.415 758 F N 1.052 121.037 119.950 0.059 0.000 2.411 758 F HA 0.689 5.216 4.527 -0.001 0.000 0.352 758 F C 1.303 177.128 175.800 0.042 0.000 1.123 758 F CA 0.124 58.141 58.000 0.029 0.000 1.044 758 F CB 2.493 41.510 39.000 0.027 0.000 1.135 758 F HN 0.296 nan 8.300 nan 0.000 0.461 759 G N 5.219 114.135 108.800 0.194 0.000 1.974 759 G HA2 0.386 4.346 3.960 -0.001 0.000 0.303 759 G HA3 0.386 4.346 3.960 -0.001 0.000 0.303 759 G C -0.896 174.067 174.900 0.106 0.000 2.080 759 G CA -1.035 44.154 45.100 0.147 0.000 0.896 759 G HN 0.427 nan 8.290 nan 0.000 0.514 779 I N 5.068 125.654 120.570 0.027 0.000 2.337 779 I HA 0.241 4.411 4.170 -0.001 0.000 0.291 779 I C -2.008 174.170 176.117 0.101 0.000 1.046 779 I CA -1.789 59.548 61.300 0.063 0.000 1.324 779 I CB 0.802 38.870 38.000 0.114 0.000 1.409 779 I HN 0.077 nan 8.210 nan 0.000 0.494 780 P HA 0.184 nan 4.420 nan 0.000 0.275 780 P C 0.965 178.398 177.300 0.222 0.000 1.227 780 P CA -0.417 62.792 63.100 0.183 0.000 0.781 780 P CB 1.523 33.390 31.700 0.278 0.000 0.906 781 I N 2.256 122.908 120.570 0.137 0.000 2.194 781 I HA -0.227 3.943 4.170 -0.001 0.000 0.246 781 I C 2.253 178.395 176.117 0.042 0.000 1.093 781 I CA 1.731 63.065 61.300 0.056 0.000 1.355 781 I CB -0.943 37.048 38.000 -0.014 0.000 1.046 781 I HN 0.549 nan 8.210 nan 0.000 0.413 782 R N -0.334 120.207 120.500 0.068 0.000 2.313 782 R HA -0.113 4.227 4.340 -0.001 0.000 0.199 782 R C 1.397 177.717 176.300 0.033 0.000 0.958 782 R CA 0.388 56.428 56.100 -0.100 0.000 1.047 782 R CB -0.619 29.516 30.300 -0.277 0.000 0.955 782 R HN 0.460 nan 8.270 nan 0.000 0.481 783 W N 2.154 123.529 121.300 0.125 0.000 3.278 783 W HA 0.189 4.848 4.660 -0.001 0.000 0.308 783 W C -0.444 176.232 176.519 0.262 0.000 1.253 783 W CA -0.064 57.411 57.345 0.215 0.000 1.759 783 W CB 0.711 30.276 29.460 0.175 0.000 1.093 783 W HN -0.089 nan 8.180 nan 0.000 0.648 784 T N 0.584 115.297 114.554 0.266 0.000 2.829 784 T HA 0.540 4.889 4.350 -0.001 0.000 0.280 784 T C 0.100 174.507 174.700 -0.487 0.000 0.999 784 T CA -0.519 61.591 62.100 0.015 0.000 0.983 784 T CB 2.369 71.245 68.868 0.014 0.000 0.968 784 T HN -0.065 nan 8.240 nan 0.000 0.446 785 A N 4.645 127.050 122.820 -0.692 0.000 2.477 785 A HA 0.414 4.734 4.320 -0.001 0.000 0.246 785 A C -0.880 176.184 177.584 -0.866 0.000 1.078 785 A CA -1.168 50.139 52.037 -1.217 0.000 0.770 785 A CB -0.087 18.567 19.000 -0.577 0.000 1.011 785 A HN 0.572 nan 8.150 nan 0.000 0.494 786 P HA -0.269 nan 4.420 nan 0.000 0.216 786 P C 1.244 178.346 177.300 -0.330 0.000 1.154 786 P CA 1.874 64.656 63.100 -0.530 0.000 0.865 786 P CB 0.037 31.476 31.700 -0.434 0.000 0.789 787 E N 0.844 120.891 120.200 -0.255 0.000 2.077 787 E HA -0.164 4.185 4.350 -0.001 0.000 0.193 787 E C 2.024 178.541 176.600 -0.138 0.000 0.989 787 E CA 1.671 58.035 56.400 -0.060 0.000 0.800 787 E CB -1.345 28.347 29.700 -0.013 0.000 0.746 787 E HN 0.157 nan 8.360 nan 0.000 0.452 788 A N 1.428 124.030 122.820 -0.364 0.000 1.978 788 A HA -0.097 4.223 4.320 -0.001 0.000 0.220 788 A C 2.388 179.694 177.584 -0.464 0.000 1.170 788 A CA 1.459 53.097 52.037 -0.665 0.000 0.636 788 A CB -0.623 17.663 19.000 -1.190 0.000 0.810 788 A HN 0.295 nan 8.150 nan 0.000 0.448 789 I N 0.107 120.481 120.570 -0.327 0.000 2.162 789 I HA -0.206 3.964 4.170 -0.001 0.000 0.238 789 I C 2.939 178.953 176.117 -0.171 0.000 1.076 789 I CA 1.600 62.782 61.300 -0.196 0.000 1.353 789 I CB -0.245 37.631 38.000 -0.206 0.000 1.063 789 I HN 0.482 nan 8.210 nan 0.000 0.408 790 S N -0.025 115.529 115.700 -0.245 0.000 2.377 790 S HA -0.120 4.350 4.470 -0.001 0.000 0.223 790 S C 1.675 175.999 174.600 -0.460 0.000 1.030 790 S CA 0.889 58.861 58.200 -0.381 0.000 0.970 790 S CB -0.639 62.256 63.200 -0.508 0.000 0.830 790 S HN 0.466 nan 8.310 nan 0.000 0.473 791 Y N 0.966 121.220 120.300 -0.077 0.000 2.467 791 Y HA 0.498 5.047 4.550 -0.001 0.000 0.250 791 Y C 0.684 176.576 175.900 -0.015 0.000 1.155 791 Y CA -0.717 57.357 58.100 -0.043 0.000 1.249 791 Y CB 0.079 38.510 38.460 -0.050 0.000 1.146 791 Y HN 0.028 nan 8.280 nan 0.000 0.524 792 R N 0.356 120.909 120.500 0.088 0.000 3.627 792 R HA -0.244 4.096 4.340 -0.001 0.000 0.281 792 R C -0.201 176.232 176.300 0.221 0.000 1.140 792 R CA 0.660 56.869 56.100 0.181 0.000 0.761 792 R CB -1.584 28.852 30.300 0.227 0.000 1.181 792 R HN 0.127 nan 8.270 nan 0.000 0.472 793 K N 1.173 121.606 120.400 0.054 0.000 2.184 793 K HA 0.206 4.525 4.320 -0.001 0.000 0.259 793 K C -0.961 175.601 176.600 -0.063 0.000 1.119 793 K CA -0.144 56.174 56.287 0.051 0.000 0.991 793 K CB 0.189 32.696 32.500 0.013 0.000 1.522 793 K HN 0.015 nan 8.250 nan 0.000 0.405 794 F N 2.806 122.771 119.950 0.024 0.000 2.421 794 F HA 0.236 4.763 4.527 -0.001 0.000 0.358 794 F C 1.138 176.955 175.800 0.028 0.000 1.115 794 F CA -0.075 57.942 58.000 0.028 0.000 1.160 794 F CB 0.943 39.956 39.000 0.022 0.000 1.123 794 F HN 0.506 nan 8.300 nan 0.000 0.508 795 T N -1.755 112.891 114.554 0.152 0.000 2.724 795 T HA 0.297 4.646 4.350 -0.001 0.000 0.274 795 T C 1.012 175.810 174.700 0.163 0.000 0.984 795 T CA -0.606 61.572 62.100 0.130 0.000 1.024 795 T CB 1.330 70.244 68.868 0.076 0.000 1.320 795 T HN 0.219 nan 8.240 nan 0.000 0.555 796 S N -0.210 115.582 115.700 0.154 0.000 2.447 796 S HA 0.086 4.555 4.470 -0.001 0.000 0.233 796 S C 2.183 176.897 174.600 0.190 0.000 1.006 796 S CA 0.916 59.252 58.200 0.228 0.000 0.957 796 S CB -0.860 62.471 63.200 0.217 0.000 0.773 796 S HN 0.819 nan 8.310 nan 0.000 0.507 797 A N 0.319 123.199 122.820 0.099 0.000 2.016 797 A HA 0.077 4.397 4.320 -0.001 0.000 0.217 797 A C 2.227 179.877 177.584 0.110 0.000 1.162 797 A CA 1.182 53.247 52.037 0.047 0.000 0.662 797 A CB -0.669 18.349 19.000 0.028 0.000 0.812 797 A HN 0.404 nan 8.150 nan 0.000 0.450 798 S N -0.029 115.740 115.700 0.116 0.000 2.370 798 S HA -0.161 4.308 4.470 -0.001 0.000 0.226 798 S C 1.568 176.328 174.600 0.267 0.000 1.033 798 S CA 1.614 59.886 58.200 0.119 0.000 1.011 798 S CB -0.352 62.865 63.200 0.029 0.000 0.852 798 S HN 0.590 nan 8.310 nan 0.000 0.457 799 D N 0.392 120.986 120.400 0.323 0.000 2.224 799 D HA -0.003 4.637 4.640 -0.001 0.000 0.205 799 D C 1.889 178.493 176.300 0.507 0.000 0.965 799 D CA 0.471 54.747 54.000 0.460 0.000 0.852 799 D CB -0.221 40.915 40.800 0.560 0.000 0.947 799 D HN 0.221 nan 8.370 nan 0.000 0.494 800 V N 0.661 120.698 119.914 0.205 0.000 2.358 800 V HA -0.167 3.953 4.120 -0.001 0.000 0.246 800 V C 2.156 178.391 176.094 0.235 0.000 1.047 800 V CA 1.017 63.259 62.300 -0.097 0.000 1.035 800 V CB -0.380 31.177 31.823 -0.444 0.000 0.658 800 V HN 0.395 nan 8.190 nan 0.000 0.452 801 W N 1.132 122.520 121.300 0.147 0.000 2.318 801 W HA -0.244 4.416 4.660 -0.001 0.000 0.313 801 W C 2.499 179.243 176.519 0.374 0.000 1.221 801 W CA 2.283 59.795 57.345 0.279 0.000 1.266 801 W CB -0.597 28.991 29.460 0.214 0.000 1.150 801 W HN 0.318 nan 8.180 nan 0.000 0.496 802 S N 0.535 116.654 115.700 0.698 0.000 2.370 802 S HA -0.250 4.220 4.470 -0.001 0.000 0.226 802 S C 1.581 176.478 174.600 0.496 0.000 1.033 802 S CA 1.693 60.260 58.200 0.611 0.000 1.011 802 S CB -1.085 62.441 63.200 0.542 0.000 0.852 802 S HN 0.360 nan 8.310 nan 0.000 0.457 803 F N 2.400 122.556 119.950 0.343 0.000 2.216 803 F HA -0.035 4.491 4.527 -0.001 0.000 0.300 803 F C 2.214 178.105 175.800 0.152 0.000 1.085 803 F CA 1.188 59.351 58.000 0.271 0.000 1.326 803 F CB -0.725 38.486 39.000 0.350 0.000 1.027 803 F HN 0.233 nan 8.300 nan 0.000 0.497 804 G N 1.065 109.918 108.800 0.089 0.000 2.418 804 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.217 804 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.217 804 G C 1.618 176.587 174.900 0.116 0.000 1.158 804 G CA 1.039 45.999 45.100 -0.234 0.000 0.771 804 G HN 0.347 nan 8.290 nan 0.000 0.545 805 I N 1.017 121.815 120.570 0.379 0.000 2.226 805 I HA -0.115 4.055 4.170 -0.001 0.000 0.245 805 I C 2.947 179.169 176.117 0.175 0.000 1.100 805 I CA 0.728 62.159 61.300 0.219 0.000 1.374 805 I CB -1.145 36.822 38.000 -0.055 0.000 1.057 805 I HN 0.032 nan 8.210 nan 0.000 0.413 806 V N 0.811 120.809 119.914 0.140 0.000 2.407 806 V HA -0.288 3.831 4.120 -0.001 0.000 0.248 806 V C 2.643 178.684 176.094 -0.089 0.000 1.055 806 V CA 1.571 63.910 62.300 0.066 0.000 1.049 806 V CB -0.540 31.270 31.823 -0.021 0.000 0.662 806 V HN 0.356 nan 8.190 nan 0.000 0.455 807 M N -1.728 117.717 119.600 -0.258 0.000 2.117 807 M HA -0.238 4.242 4.480 -0.001 0.000 0.262 807 M C 2.103 178.383 176.300 -0.034 0.000 1.065 807 M CA 2.364 57.518 55.300 -0.243 0.000 1.114 807 M CB -0.513 31.901 32.600 -0.311 0.000 1.361 807 M HN 0.547 nan 8.290 nan 0.000 0.408 808 W N 1.732 122.981 121.300 -0.085 0.000 2.388 808 W HA -0.123 4.536 4.660 -0.001 0.000 0.294 808 W C 2.037 178.516 176.519 -0.066 0.000 1.212 808 W CA 1.426 58.755 57.345 -0.028 0.000 1.271 808 W CB 0.004 29.491 29.460 0.045 0.000 1.126 808 W HN 0.197 nan 8.180 nan 0.000 0.535 809 E N -0.383 119.934 120.200 0.196 0.000 2.051 809 E HA -0.247 4.102 4.350 -0.001 0.000 0.192 809 E C 2.078 178.624 176.600 -0.090 0.000 0.991 809 E CA 1.939 58.389 56.400 0.083 0.000 0.799 809 E CB -0.592 29.234 29.700 0.210 0.000 0.748 809 E HN 0.148 nan 8.360 nan 0.000 0.449 810 V N 1.239 121.090 119.914 -0.104 0.000 2.307 810 V HA -0.240 3.879 4.120 -0.001 0.000 0.245 810 V C 2.200 178.097 176.094 -0.327 0.000 1.045 810 V CA 1.327 63.516 62.300 -0.186 0.000 1.024 810 V CB -0.277 31.451 31.823 -0.157 0.000 0.651 810 V HN 0.332 nan 8.190 nan 0.000 0.449 811 M N 0.620 120.048 119.600 -0.288 0.000 2.476 811 M HA -0.036 4.444 4.480 -0.001 0.000 0.262 811 M C 1.939 178.044 176.300 -0.326 0.000 1.079 811 M CA 1.616 56.736 55.300 -0.300 0.000 1.104 811 M CB -1.518 30.960 32.600 -0.204 0.000 1.409 811 M HN 0.641 nan 8.290 nan 0.000 0.467 812 T N -4.390 109.907 114.554 -0.429 0.000 3.206 812 T HA 0.101 4.450 4.350 -0.001 0.000 0.253 812 T C 0.133 174.786 174.700 -0.079 0.000 1.042 812 T CA -0.495 61.383 62.100 -0.370 0.000 0.931 812 T CB -0.789 67.596 68.868 -0.806 0.000 1.029 812 T HN 0.314 nan 8.240 nan 0.000 0.564 813 Y N 1.396 121.599 120.300 -0.162 0.000 3.108 813 Y HA -0.135 4.415 4.550 -0.001 0.000 0.208 813 Y C 1.457 177.319 175.900 -0.063 0.000 1.245 813 Y CA 0.960 59.008 58.100 -0.086 0.000 1.171 813 Y CB -1.972 36.434 38.460 -0.088 0.000 1.331 813 Y HN 0.732 nan 8.280 nan 0.000 0.534 814 G N -0.678 108.142 108.800 0.033 0.000 2.131 814 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.223 814 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.223 814 G C -0.120 174.833 174.900 0.088 0.000 0.990 814 G CA -0.084 45.064 45.100 0.080 0.000 0.671 814 G HN 0.481 nan 8.290 nan 0.000 0.521 815 E N 0.522 120.731 120.200 0.014 0.000 2.398 815 E HA 0.406 4.755 4.350 -0.001 0.000 0.263 815 E C 0.931 177.673 176.600 0.235 0.000 1.046 815 E CA -0.638 55.814 56.400 0.087 0.000 0.908 815 E CB 0.310 30.002 29.700 -0.013 0.000 0.963 815 E HN 0.418 nan 8.360 nan 0.000 0.431 816 R N 4.955 125.587 120.500 0.221 0.000 2.296 816 R HA 0.183 4.522 4.340 -0.001 0.000 0.323 816 R C -2.097 174.141 176.300 -0.103 0.000 1.067 816 R CA -1.587 54.608 56.100 0.159 0.000 0.946 816 R CB 0.154 30.557 30.300 0.172 0.000 0.991 816 R HN 0.341 nan 8.270 nan 0.000 0.448 817 P HA -0.080 nan 4.420 nan 0.000 0.261 817 P C -1.048 175.758 177.300 -0.823 0.000 1.183 817 P CA 0.524 62.992 63.100 -1.053 0.000 0.761 817 P CB 0.021 31.055 31.700 -1.110 0.000 0.785 818 Y N 0.644 120.161 120.300 -1.306 0.000 4.668 818 Y HA -0.326 4.224 4.550 -0.001 0.000 0.234 818 Y C 1.247 176.959 175.900 -0.313 0.000 1.056 818 Y CA 0.804 58.371 58.100 -0.889 0.000 2.025 818 Y CB -2.958 35.212 38.460 -0.483 0.000 1.613 818 Y HN 0.453 nan 8.280 nan 0.000 0.653 819 W N -1.413 119.891 121.300 0.006 0.000 1.689 819 W HA -0.400 4.260 4.660 -0.000 0.000 0.268 819 W C 1.511 178.071 176.519 0.069 0.000 1.002 819 W CA 1.417 58.799 57.345 0.062 0.000 0.969 819 W CB -1.369 28.120 29.460 0.048 0.000 0.877 819 W HN 0.140 nan 8.180 nan 0.000 0.561 820 E N 1.284 121.695 120.200 0.352 0.000 2.403 820 E HA 0.303 4.653 4.350 -0.001 0.000 0.188 820 E C 0.591 177.290 176.600 0.165 0.000 1.056 820 E CA 0.055 56.576 56.400 0.201 0.000 0.892 820 E CB -0.701 29.088 29.700 0.149 0.000 1.049 820 E HN 0.110 nan 8.360 nan 0.000 0.465 821 L N 1.096 122.441 121.223 0.203 0.000 2.483 821 L HA 0.042 4.382 4.340 -0.001 0.000 0.276 821 L C 0.889 177.805 176.870 0.077 0.000 1.213 821 L CA -0.170 54.754 54.840 0.139 0.000 0.843 821 L CB 0.420 42.577 42.059 0.164 0.000 1.107 821 L HN 0.090 nan 8.230 nan 0.000 0.487 822 S N 1.257 116.992 115.700 0.057 0.000 2.632 822 S HA 0.170 4.640 4.470 -0.001 0.000 0.267 822 S C 0.920 175.525 174.600 0.008 0.000 1.276 822 S CA -0.844 57.385 58.200 0.047 0.000 0.998 822 S CB 0.984 64.224 63.200 0.068 0.000 0.953 822 S HN 0.597 nan 8.310 nan 0.000 0.547 823 N N 0.899 119.604 118.700 0.009 0.000 2.192 823 N HA -0.189 4.550 4.740 -0.001 0.000 0.188 823 N C 1.487 176.977 175.510 -0.032 0.000 1.013 823 N CA 1.859 54.889 53.050 -0.034 0.000 0.863 823 N CB -0.932 37.552 38.487 -0.005 0.000 0.990 823 N HN 0.914 nan 8.380 nan 0.000 0.430 824 H N 0.998 120.031 119.070 -0.062 0.000 2.276 824 H HA -0.014 4.542 4.556 -0.001 0.000 0.301 824 H C 1.810 177.102 175.328 -0.059 0.000 1.073 824 H CA 1.916 57.930 56.048 -0.056 0.000 1.311 824 H CB -0.077 29.665 29.762 -0.034 0.000 1.379 824 H HN 0.119 nan 8.280 nan 0.000 0.494 825 E N -0.254 119.896 120.200 -0.083 0.000 2.065 825 E HA -0.192 4.157 4.350 -0.001 0.000 0.201 825 E C 2.447 178.946 176.600 -0.168 0.000 1.016 825 E CA 1.954 58.284 56.400 -0.117 0.000 0.818 825 E CB -0.319 29.377 29.700 -0.007 0.000 0.749 825 E HN 0.285 nan 8.360 nan 0.000 0.453 826 V N 1.666 121.462 119.914 -0.195 0.000 2.282 826 V HA -0.365 3.755 4.120 -0.001 0.000 0.249 826 V C 2.320 178.220 176.094 -0.325 0.000 1.057 826 V CA 2.304 64.385 62.300 -0.364 0.000 1.032 826 V CB -0.738 30.741 31.823 -0.574 0.000 0.645 826 V HN 0.454 nan 8.190 nan 0.000 0.447 827 M N -0.350 119.089 119.600 -0.269 0.000 2.200 827 M HA -0.116 4.364 4.480 -0.001 0.000 0.265 827 M C 2.253 178.441 176.300 -0.186 0.000 1.066 827 M CA 2.059 57.224 55.300 -0.226 0.000 1.127 827 M CB -0.849 31.632 32.600 -0.199 0.000 1.379 827 M HN 0.205 nan 8.290 nan 0.000 0.420 828 K N 1.238 121.495 120.400 -0.239 0.000 2.032 828 K HA -0.127 4.193 4.320 -0.001 0.000 0.209 828 K C 2.150 178.735 176.600 -0.026 0.000 1.048 828 K CA 1.811 57.996 56.287 -0.170 0.000 0.927 828 K CB -0.239 32.114 32.500 -0.246 0.000 0.712 828 K HN 0.387 nan 8.250 nan 0.000 0.441 829 A N 1.582 124.402 122.820 -0.000 0.000 1.865 829 A HA -0.181 4.138 4.320 -0.001 0.000 0.217 829 A C 2.071 179.760 177.584 0.175 0.000 1.191 829 A CA 1.623 53.759 52.037 0.164 0.000 0.623 829 A CB -0.632 18.431 19.000 0.105 0.000 0.826 829 A HN 0.319 nan 8.150 nan 0.000 0.444 830 I N 0.904 121.508 120.570 0.057 0.000 2.163 830 I HA -0.237 3.933 4.170 -0.001 0.000 0.243 830 I C 1.925 178.081 176.117 0.065 0.000 1.085 830 I CA 1.504 62.855 61.300 0.085 0.000 1.347 830 I CB -1.596 36.425 38.000 0.035 0.000 1.044 830 I HN 0.371 nan 8.210 nan 0.000 0.408 831 N N 0.734 119.437 118.700 0.004 0.000 2.309 831 N HA -0.139 4.600 4.740 -0.001 0.000 0.182 831 N C 0.993 176.499 175.510 -0.007 0.000 1.018 831 N CA 0.905 53.947 53.050 -0.012 0.000 0.876 831 N CB -0.212 38.248 38.487 -0.046 0.000 0.972 831 N HN 0.351 nan 8.380 nan 0.000 0.434 832 D N 0.023 120.432 120.400 0.015 0.000 2.352 832 D HA 0.092 4.732 4.640 -0.001 0.000 0.232 832 D C 1.002 177.169 176.300 -0.221 0.000 1.055 832 D CA 0.240 54.219 54.000 -0.035 0.000 0.891 832 D CB -0.314 40.546 40.800 0.100 0.000 0.897 832 D HN 0.333 nan 8.370 nan 0.000 0.529 833 G N 0.226 108.946 108.800 -0.133 0.000 2.137 833 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.237 833 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.237 833 G C -0.090 174.685 174.900 -0.207 0.000 1.002 833 G CA -0.422 44.569 45.100 -0.182 0.000 0.702 833 G HN 0.207 nan 8.290 nan 0.000 0.515 834 F N 0.427 120.420 119.950 0.072 0.000 2.495 834 F HA 0.822 5.349 4.527 -0.001 0.000 0.327 834 F C 0.679 176.515 175.800 0.060 0.000 1.103 834 F CA -1.089 56.959 58.000 0.080 0.000 0.949 834 F CB 1.601 40.641 39.000 0.067 0.000 1.142 834 F HN -0.045 nan 8.300 nan 0.000 0.457 835 R N 1.918 122.590 120.500 0.287 0.000 2.912 835 R HA 0.550 4.890 4.340 -0.001 0.000 0.262 835 R C -0.988 175.286 176.300 -0.044 0.000 1.057 835 R CA -1.249 54.887 56.100 0.061 0.000 0.981 835 R CB 1.634 32.035 30.300 0.168 0.000 1.201 835 R HN 0.592 nan 8.270 nan 0.000 0.484 836 L N 3.664 124.610 121.223 -0.463 0.000 2.485 836 L HA 0.135 4.474 4.340 -0.001 0.000 0.275 836 L C -1.561 175.349 176.870 0.066 0.000 1.207 836 L CA -1.093 53.396 54.840 -0.585 0.000 0.855 836 L CB 0.200 41.346 42.059 -1.523 0.000 1.114 836 L HN 0.263 nan 8.230 nan 0.000 0.485 837 P HA 0.038 nan 4.420 nan 0.000 0.276 837 P C -0.460 177.041 177.300 0.335 0.000 1.252 837 P CA -0.515 62.745 63.100 0.266 0.000 0.802 837 P CB 0.708 32.515 31.700 0.178 0.000 1.035 838 T N 1.533 116.007 114.554 -0.134 0.000 2.916 838 T HA 0.230 4.579 4.350 -0.001 0.000 0.303 838 T C -2.105 172.548 174.700 -0.078 0.000 1.025 838 T CA -1.261 60.577 62.100 -0.438 0.000 1.142 838 T CB -0.808 67.519 68.868 -0.902 0.000 0.947 838 T HN 0.244 nan 8.240 nan 0.000 0.544 839 P HA 0.131 nan 4.420 nan 0.000 0.269 839 P C -0.154 177.079 177.300 -0.112 0.000 1.209 839 P CA -0.484 62.520 63.100 -0.160 0.000 0.776 839 P CB 0.244 31.768 31.700 -0.293 0.000 0.876 840 M N 2.887 122.435 119.600 -0.088 0.000 2.286 840 M HA -0.063 4.416 4.480 -0.001 0.000 0.365 840 M C 0.152 176.427 176.300 -0.042 0.000 1.443 840 M CA 1.254 56.520 55.300 -0.058 0.000 0.951 840 M CB -1.022 31.551 32.600 -0.045 0.000 1.961 840 M HN 0.359 nan 8.290 nan 0.000 0.468 841 D N 1.621 122.001 120.400 -0.032 0.000 2.911 841 D HA -0.211 4.429 4.640 -0.001 0.000 0.227 841 D C -0.451 175.842 176.300 -0.012 0.000 1.164 841 D CA 0.650 54.642 54.000 -0.014 0.000 0.782 841 D CB -1.979 38.821 40.800 0.001 0.000 1.094 841 D HN 0.722 nan 8.370 nan 0.000 0.425 842 C N 1.198 120.480 119.300 -0.030 0.000 2.482 842 C HA 0.333 4.792 4.460 -0.001 0.000 0.378 842 C C -1.834 173.162 174.990 0.011 0.000 1.284 842 C CA -1.612 57.396 59.018 -0.016 0.000 1.826 842 C CB -0.132 27.593 27.740 -0.025 0.000 2.473 842 C HN 0.058 nan 8.230 nan 0.000 0.562 843 P HA -0.021 nan 4.420 nan 0.000 0.264 843 P C 0.601 177.939 177.300 0.064 0.000 1.179 843 P CA 0.628 63.748 63.100 0.034 0.000 0.763 843 P CB 0.619 32.335 31.700 0.027 0.000 0.806 844 S N 2.909 118.648 115.700 0.065 0.000 2.382 844 S HA -0.202 4.268 4.470 -0.001 0.000 0.228 844 S C 1.841 176.494 174.600 0.088 0.000 1.027 844 S CA 1.580 59.837 58.200 0.095 0.000 0.991 844 S CB -0.808 62.434 63.200 0.069 0.000 0.823 844 S HN 0.465 nan 8.310 nan 0.000 0.469 845 A N 1.476 124.326 122.820 0.049 0.000 1.969 845 A HA 0.093 4.413 4.320 -0.001 0.000 0.218 845 A C 2.073 179.665 177.584 0.013 0.000 1.169 845 A CA 1.180 53.231 52.037 0.023 0.000 0.635 845 A CB -0.499 18.511 19.000 0.015 0.000 0.810 845 A HN 0.574 nan 8.150 nan 0.000 0.445 846 I N -1.748 118.841 120.570 0.032 0.000 2.233 846 I HA -0.184 3.985 4.170 -0.001 0.000 0.243 846 I C 2.334 178.462 176.117 0.020 0.000 1.093 846 I CA 1.268 62.576 61.300 0.015 0.000 1.380 846 I CB -1.542 36.468 38.000 0.017 0.000 1.067 846 I HN 0.555 nan 8.210 nan 0.000 0.413 847 Y N 1.869 122.138 120.300 -0.053 0.000 2.128 847 Y HA -0.296 4.254 4.550 -0.001 0.000 0.284 847 Y C 2.846 178.686 175.900 -0.100 0.000 1.154 847 Y CA 1.534 59.603 58.100 -0.051 0.000 1.149 847 Y CB 0.160 38.633 38.460 0.021 0.000 0.976 847 Y HN 0.169 nan 8.280 nan 0.000 0.505 848 Q N -0.066 119.669 119.800 -0.108 0.000 2.079 848 Q HA -0.187 4.152 4.340 -0.001 0.000 0.200 848 Q C 2.307 178.148 176.000 -0.265 0.000 0.974 848 Q CA 1.377 57.057 55.803 -0.205 0.000 0.840 848 Q CB -0.778 27.920 28.738 -0.067 0.000 0.898 848 Q HN 0.529 nan 8.270 nan 0.000 0.430 849 L N 0.909 122.012 121.223 -0.200 0.000 2.079 849 L HA -0.178 4.162 4.340 -0.001 0.000 0.210 849 L C 2.153 178.800 176.870 -0.372 0.000 1.081 849 L CA 1.708 56.422 54.840 -0.209 0.000 0.752 849 L CB -0.505 41.488 42.059 -0.109 0.000 0.896 849 L HN 0.252 nan 8.230 nan 0.000 0.433 850 M N -2.990 116.284 119.600 -0.543 0.000 2.200 850 M HA -0.114 4.366 4.480 -0.001 0.000 0.265 850 M C 1.997 177.457 176.300 -1.400 0.000 1.066 850 M CA 1.245 55.932 55.300 -1.023 0.000 1.127 850 M CB -0.691 31.193 32.600 -1.193 0.000 1.379 850 M HN 0.120 nan 8.290 nan 0.000 0.420 851 M N 0.986 120.005 119.600 -0.968 0.000 2.279 851 M HA -0.125 4.355 4.480 -0.001 0.000 0.264 851 M C 2.042 178.109 176.300 -0.389 0.000 1.062 851 M CA 1.710 56.652 55.300 -0.596 0.000 1.099 851 M CB -1.232 31.092 32.600 -0.459 0.000 1.394 851 M HN 0.480 nan 8.290 nan 0.000 0.426 852 Q N -0.824 118.754 119.800 -0.370 0.000 2.119 852 Q HA -0.119 4.220 4.340 -0.001 0.000 0.201 852 Q C 2.258 178.111 176.000 -0.244 0.000 0.972 852 Q CA 1.462 57.124 55.803 -0.235 0.000 0.847 852 Q CB -0.162 28.466 28.738 -0.184 0.000 0.903 852 Q HN 0.534 nan 8.270 nan 0.000 0.433 853 C N -0.509 118.549 119.300 -0.403 0.000 2.432 853 C HA -0.076 4.383 4.460 -0.001 0.000 0.282 853 C C 1.044 175.867 174.990 -0.279 0.000 1.388 853 C CA -0.105 58.707 59.018 -0.344 0.000 1.777 853 C CB -0.765 26.731 27.740 -0.407 0.000 1.882 853 C HN 0.602 nan 8.230 nan 0.000 0.520 854 W N 1.376 122.418 121.300 -0.429 0.000 3.151 854 W HA 0.298 4.958 4.660 -0.001 0.000 0.424 854 W C 0.231 176.655 176.519 -0.158 0.000 1.012 854 W CA -0.810 56.082 57.345 -0.755 0.000 2.018 854 W CB -1.217 27.620 29.460 -1.038 0.000 1.087 854 W HN 0.471 nan 8.180 nan 0.000 0.740 855 Q N 0.817 120.710 119.800 0.155 0.000 2.311 855 Q HA -0.054 4.286 4.340 -0.001 0.000 0.272 855 Q C 1.371 177.551 176.000 0.300 0.000 1.012 855 Q CA 0.290 56.198 55.803 0.176 0.000 0.891 855 Q CB 1.273 30.061 28.738 0.083 0.000 1.201 855 Q HN 0.227 nan 8.270 nan 0.000 0.391 856 Q N 2.524 122.469 119.800 0.241 0.000 2.096 856 Q HA -0.193 4.146 4.340 -0.001 0.000 0.204 856 Q C -0.300 175.774 176.000 0.122 0.000 0.982 856 Q CA 1.508 57.431 55.803 0.199 0.000 0.850 856 Q CB 0.316 29.122 28.738 0.114 0.000 0.901 856 Q HN 0.637 nan 8.270 nan 0.000 0.422 857 E N 0.048 120.302 120.200 0.090 0.000 2.167 857 E HA 0.092 4.441 4.350 -0.001 0.000 0.284 857 E C 0.251 176.886 176.600 0.059 0.000 1.016 857 E CA -0.298 56.133 56.400 0.052 0.000 0.817 857 E CB 0.865 30.580 29.700 0.026 0.000 1.080 857 E HN 0.345 nan 8.360 nan 0.000 0.397 858 R N 2.584 123.111 120.500 0.045 0.000 2.148 858 R HA -0.070 4.270 4.340 -0.001 0.000 0.223 858 R C 1.746 178.060 176.300 0.023 0.000 1.088 858 R CA 1.150 57.280 56.100 0.050 0.000 0.985 858 R CB -0.310 30.008 30.300 0.030 0.000 0.880 858 R HN 0.499 nan 8.270 nan 0.000 0.451 859 A N 1.648 124.474 122.820 0.009 0.000 2.019 859 A HA -0.047 4.273 4.320 -0.001 0.000 0.219 859 A C 1.995 179.576 177.584 -0.005 0.000 1.164 859 A CA 0.953 52.988 52.037 -0.002 0.000 0.644 859 A CB -0.309 18.687 19.000 -0.007 0.000 0.805 859 A HN 0.326 nan 8.150 nan 0.000 0.449 860 R N -0.620 119.882 120.500 0.003 0.000 2.210 860 R HA 0.082 4.422 4.340 -0.001 0.000 0.203 860 R C 0.301 176.591 176.300 -0.016 0.000 1.010 860 R CA -0.077 56.020 56.100 -0.005 0.000 1.008 860 R CB -0.005 30.296 30.300 0.002 0.000 0.923 860 R HN 0.429 nan 8.270 nan 0.000 0.469 861 R N 2.093 122.588 120.500 -0.008 0.000 2.698 861 R HA 0.042 4.381 4.340 -0.001 0.000 0.266 861 R C -2.130 174.124 176.300 -0.076 0.000 1.026 861 R CA -1.115 54.963 56.100 -0.036 0.000 1.102 861 R CB -0.141 30.155 30.300 -0.006 0.000 0.978 861 R HN 0.014 nan 8.270 nan 0.000 0.436 862 P HA 0.058 nan 4.420 nan 0.000 0.274 862 P C -0.885 176.302 177.300 -0.189 0.000 1.231 862 P CA -0.032 62.992 63.100 -0.127 0.000 0.790 862 P CB 0.744 32.364 31.700 -0.133 0.000 0.951 863 K N 0.991 121.302 120.400 -0.148 0.000 2.090 863 K HA 0.236 4.555 4.320 -0.001 0.000 0.250 863 K C 1.241 177.726 176.600 -0.191 0.000 1.004 863 K CA -0.413 55.780 56.287 -0.156 0.000 0.919 863 K CB 0.242 32.714 32.500 -0.046 0.000 1.045 863 K HN 0.300 nan 8.250 nan 0.000 0.471 864 F N 0.846 120.746 119.950 -0.085 0.000 2.216 864 F HA -0.221 4.306 4.527 -0.001 0.000 0.300 864 F C 2.282 178.009 175.800 -0.122 0.000 1.085 864 F CA 1.441 59.350 58.000 -0.151 0.000 1.326 864 F CB -0.103 38.803 39.000 -0.157 0.000 1.027 864 F HN 0.690 nan 8.300 nan 0.000 0.497 865 A N -0.181 122.695 122.820 0.093 0.000 2.015 865 A HA -0.166 4.153 4.320 -0.001 0.000 0.219 865 A C 1.849 179.441 177.584 0.013 0.000 1.163 865 A CA 1.820 53.885 52.037 0.048 0.000 0.646 865 A CB -0.606 18.419 19.000 0.041 0.000 0.806 865 A HN 0.259 nan 8.150 nan 0.000 0.448 866 D N 0.252 120.643 120.400 -0.014 0.000 2.097 866 D HA -0.119 4.521 4.640 -0.001 0.000 0.195 866 D C 1.819 178.100 176.300 -0.033 0.000 0.989 866 D CA 1.169 55.151 54.000 -0.029 0.000 0.827 866 D CB -0.384 40.385 40.800 -0.051 0.000 0.966 866 D HN 0.514 nan 8.370 nan 0.000 0.456 867 I N 0.630 121.164 120.570 -0.059 0.000 2.127 867 I HA -0.257 3.913 4.170 -0.001 0.000 0.241 867 I C 2.537 178.647 176.117 -0.012 0.000 1.075 867 I CA 0.722 61.987 61.300 -0.059 0.000 1.334 867 I CB -0.278 37.621 38.000 -0.168 0.000 1.040 867 I HN -0.131 nan 8.210 nan 0.000 0.405 868 V N 0.137 120.049 119.914 -0.002 0.000 2.252 868 V HA -0.378 3.742 4.120 -0.001 0.000 0.249 868 V C 2.643 178.752 176.094 0.025 0.000 1.056 868 V CA 2.447 64.760 62.300 0.022 0.000 1.022 868 V CB -0.802 31.040 31.823 0.031 0.000 0.641 868 V HN 0.569 nan 8.190 nan 0.000 0.445 869 S N -0.601 115.109 115.700 0.016 0.000 2.368 869 S HA -0.153 4.317 4.470 -0.001 0.000 0.225 869 S C 1.905 176.512 174.600 0.012 0.000 1.030 869 S CA 1.783 59.991 58.200 0.014 0.000 0.999 869 S CB -0.423 62.783 63.200 0.009 0.000 0.844 869 S HN 0.529 nan 8.310 nan 0.000 0.459 870 I N 0.739 121.313 120.570 0.007 0.000 2.394 870 I HA -0.102 4.068 4.170 -0.001 0.000 0.251 870 I C 1.909 178.037 176.117 0.018 0.000 1.136 870 I CA 0.594 61.898 61.300 0.007 0.000 1.425 870 I CB -0.174 37.824 38.000 -0.003 0.000 1.079 870 I HN 0.309 nan 8.210 nan 0.000 0.425 871 L N -0.044 121.198 121.223 0.031 0.000 2.179 871 L HA -0.140 4.200 4.340 -0.001 0.000 0.208 871 L C 2.002 178.893 176.870 0.035 0.000 1.096 871 L CA 1.673 56.539 54.840 0.043 0.000 0.779 871 L CB -0.942 41.160 42.059 0.071 0.000 0.922 871 L HN 0.195 nan 8.230 nan 0.000 0.443 872 D N -0.406 120.012 120.400 0.030 0.000 2.144 872 D HA -0.201 4.439 4.640 -0.001 0.000 0.200 872 D C 2.118 178.429 176.300 0.019 0.000 0.978 872 D CA 0.963 54.978 54.000 0.025 0.000 0.833 872 D CB 0.252 41.066 40.800 0.024 0.000 0.961 872 D HN 0.323 nan 8.370 nan 0.000 0.470 873 K N 0.629 121.038 120.400 0.016 0.000 2.032 873 K HA -0.164 4.155 4.320 -0.001 0.000 0.209 873 K C 1.991 178.599 176.600 0.014 0.000 1.048 873 K CA 0.937 57.231 56.287 0.013 0.000 0.927 873 K CB -0.179 32.326 32.500 0.009 0.000 0.712 873 K HN -0.075 nan 8.250 nan 0.000 0.441 874 L N 1.365 122.598 121.223 0.016 0.000 2.046 874 L HA -0.091 4.249 4.340 -0.001 0.000 0.208 874 L C 2.294 179.175 176.870 0.018 0.000 1.077 874 L CA 1.541 56.391 54.840 0.017 0.000 0.747 874 L CB -0.645 41.426 42.059 0.019 0.000 0.896 874 L HN 0.308 nan 8.230 nan 0.000 0.432 875 I N -1.519 119.063 120.570 0.020 0.000 2.353 875 I HA -0.223 3.947 4.170 -0.001 0.000 0.248 875 I C 2.687 178.814 176.117 0.017 0.000 1.119 875 I CA 0.743 62.054 61.300 0.019 0.000 1.417 875 I CB -0.291 37.722 38.000 0.022 0.000 1.078 875 I HN 0.196 nan 8.210 nan 0.000 0.421 876 R N 1.213 121.722 120.500 0.015 0.000 2.115 876 R HA 0.034 4.374 4.340 -0.001 0.000 0.230 876 R C 0.668 176.975 176.300 0.012 0.000 1.111 876 R CA 1.133 57.240 56.100 0.013 0.000 0.976 876 R CB 0.027 30.334 30.300 0.011 0.000 0.870 876 R HN 0.289 nan 8.270 nan 0.000 0.445 877 A N 1.210 124.037 122.820 0.012 0.000 3.047 877 A HA 0.364 4.683 4.320 -0.001 0.000 0.337 877 A C -2.085 175.507 177.584 0.013 0.000 1.143 877 A CA -1.305 50.739 52.037 0.011 0.000 0.905 877 A CB 0.842 19.849 19.000 0.010 0.000 1.088 877 A HN 0.008 nan 8.150 nan 0.000 0.488 878 P HA -0.124 nan 4.420 nan 0.000 0.223 878 P C 0.433 177.743 177.300 0.016 0.000 1.144 878 P CA 1.080 64.189 63.100 0.016 0.000 0.783 878 P CB 0.293 32.003 31.700 0.017 0.000 0.771 879 D N -0.907 119.501 120.400 0.014 0.000 2.312 879 D HA -0.093 4.547 4.640 -0.001 0.000 0.211 879 D C 1.998 178.306 176.300 0.013 0.000 0.964 879 D CA 1.103 55.111 54.000 0.013 0.000 0.877 879 D CB -0.516 40.291 40.800 0.011 0.000 0.924 879 D HN 0.243 nan 8.370 nan 0.000 0.515 880 S N 0.402 116.110 115.700 0.013 0.000 2.402 880 S HA -0.159 4.311 4.470 -0.001 0.000 0.233 880 S C 1.891 176.501 174.600 0.016 0.000 1.030 880 S CA 0.737 58.945 58.200 0.014 0.000 1.003 880 S CB -0.581 62.626 63.200 0.013 0.000 0.813 880 S HN 0.308 nan 8.310 nan 0.000 0.477 881 L N 0.234 121.467 121.223 0.017 0.000 2.591 881 L HA 0.229 4.569 4.340 -0.001 0.000 0.228 881 L C 2.374 179.255 176.870 0.019 0.000 1.133 881 L CA 0.290 55.142 54.840 0.019 0.000 0.880 881 L CB -0.246 41.825 42.059 0.019 0.000 1.033 881 L HN 0.261 nan 8.230 nan 0.000 0.450 882 K N -0.239 120.171 120.400 0.017 0.000 2.217 882 K HA 0.019 4.339 4.320 -0.001 0.000 0.202 882 K C 0.471 177.081 176.600 0.016 0.000 1.051 882 K CA 0.620 56.917 56.287 0.016 0.000 0.952 882 K CB 0.027 32.535 32.500 0.014 0.000 0.736 882 K HN 0.188 nan 8.250 nan 0.000 0.453 883 T N 2.211 116.775 114.554 0.018 0.000 2.771 883 T HA 0.270 4.619 4.350 -0.001 0.000 0.291 883 T C -0.353 174.361 174.700 0.024 0.000 0.954 883 T CA -0.518 61.594 62.100 0.020 0.000 1.045 883 T CB 0.972 69.853 68.868 0.021 0.000 0.917 883 T HN -0.168 nan 8.240 nan 0.000 0.484 884 L N 2.539 123.775 121.223 0.022 0.000 2.375 884 L HA 0.690 5.030 4.340 -0.001 0.000 0.268 884 L C 0.755 177.644 176.870 0.032 0.000 1.058 884 L CA -0.728 54.125 54.840 0.022 0.000 0.803 884 L CB 0.545 42.610 42.059 0.010 0.000 1.212 884 L HN 0.779 nan 8.230 nan 0.000 0.451 885 A N 0.774 123.613 122.820 0.031 0.000 2.366 885 A HA 0.432 4.752 4.320 -0.001 0.000 0.249 885 A C -0.439 177.155 177.584 0.017 0.000 1.084 885 A CA -0.196 51.864 52.037 0.039 0.000 0.794 885 A CB -0.020 18.979 19.000 -0.003 0.000 1.034 885 A HN 0.702 nan 8.150 nan 0.000 0.491 886 D N -0.927 119.512 120.400 0.066 0.000 2.299 886 D HA 0.631 5.270 4.640 -0.001 0.000 0.243 886 D C -0.120 176.333 176.300 0.253 0.000 0.982 886 D CA 0.535 54.602 54.000 0.111 0.000 0.924 886 D CB 0.867 41.732 40.800 0.108 0.000 1.238 886 D HN 0.869 nan 8.370 nan 0.000 0.484 887 F N 0.000 119.929 119.950 -0.036 0.000 2.286 887 F HA 0.000 4.527 4.527 -0.001 0.000 0.279 887 F CA 0.000 57.992 58.000 -0.014 0.000 1.383 887 F CB 0.000 39.010 39.000 0.016 0.000 1.145 887 F HN 0.000 nan 8.300 nan 0.000 0.574