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 3bfj_1_B DATA FIRST_RESID 4 DATA SEQUENCE RMFDYLVPNV NFFGPNAISV VGERCQLLGG KKALLVTDKG LRXXKDGAVD DATA SEQUENCE KTLHYLREAG IEVAIFDGVE PNPKDTNVRD GLAVFRREQC DIIVTVGGGS DATA SEQUENCE PHDCGKGIGI AATHEGDLYQ YAGIETLTNP LPPIVAVNTT AGTASEVTRH DATA SEQUENCE CVLTNTETKV KFVIVSWRNL PSVSINDPLL MIGKPAALTA ATGMDALTHA DATA SEQUENCE VEAYISKDAN PVTDAAAMQA IRLIARNLRQ AVALGSNLQA REYMAYASLL DATA SEQUENCE AGMAFNNANL GYVHAMAHQL GGLYDMPHGV ANAVLLPHVA RYNLIANPEK DATA SEQUENCE FADIAELMGE NITGLSTLDA AEKAIAAITR LSMDIGIPQH LRDLGVKETD DATA SEQUENCE FPYMAEMALK DGNAFSNPRK GNEQEIAAIF RQAF 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.010 176.300 -0.484 0.000 0.893 4 R CA 0.000 55.898 56.100 -0.336 0.000 0.921 4 R CB 0.000 30.200 30.300 -0.166 0.000 0.687 5 M N 1.587 120.781 119.600 -0.678 0.000 2.326 5 M HA 0.540 5.019 4.480 -0.001 0.000 0.292 5 M C -1.903 174.038 176.300 -0.599 0.000 1.081 5 M CA -0.552 54.458 55.300 -0.483 0.000 0.919 5 M CB 2.156 34.628 32.600 -0.213 0.000 1.634 5 M HN 0.040 nan 8.290 nan 0.000 0.451 6 F N 2.442 122.397 119.950 0.010 0.000 2.546 6 F HA 0.528 5.054 4.527 -0.001 0.000 0.320 6 F C 0.202 176.023 175.800 0.034 0.000 1.076 6 F CA -0.508 57.507 58.000 0.026 0.000 0.928 6 F CB 1.518 40.536 39.000 0.030 0.000 1.189 6 F HN 0.519 nan 8.300 nan 0.000 0.465 7 D N 0.415 120.962 120.400 0.246 0.000 2.269 7 D HA 0.303 4.943 4.640 -0.001 0.000 0.244 7 D C -1.787 174.648 176.300 0.224 0.000 0.992 7 D CA -0.483 53.617 54.000 0.168 0.000 0.894 7 D CB 2.117 42.967 40.800 0.083 0.000 1.248 7 D HN 0.547 nan 8.370 nan 0.000 0.468 8 Y N 1.003 121.318 120.300 0.026 0.000 2.317 8 Y HA 0.372 4.921 4.550 -0.001 0.000 0.325 8 Y C -1.647 174.245 175.900 -0.014 0.000 1.066 8 Y CA -0.782 57.318 58.100 0.001 0.000 1.203 8 Y CB 0.951 39.407 38.460 -0.006 0.000 1.127 8 Y HN 0.365 nan 8.280 nan 0.000 0.451 9 L N 7.329 128.353 121.223 -0.332 0.000 2.329 9 L HA 0.904 5.243 4.340 -0.001 0.000 0.279 9 L C -1.038 175.600 176.870 -0.385 0.000 1.014 9 L CA -1.376 53.318 54.840 -0.244 0.000 0.814 9 L CB 1.801 43.786 42.059 -0.123 0.000 1.257 9 L HN 0.464 nan 8.230 nan 0.000 0.424 10 V N 3.453 123.233 119.914 -0.223 0.000 3.098 10 V HA 0.444 4.563 4.120 -0.001 0.000 0.294 10 V C -2.496 173.555 176.094 -0.071 0.000 1.351 10 V CA -1.355 60.832 62.300 -0.187 0.000 0.999 10 V CB 3.049 34.753 31.823 -0.198 0.000 1.104 10 V HN 0.566 nan 8.190 nan 0.000 0.438 11 P HA 0.177 nan 4.420 nan 0.000 0.265 11 P C 0.535 177.835 177.300 -0.000 0.000 1.187 11 P CA 0.376 63.466 63.100 -0.017 0.000 0.766 11 P CB 0.461 32.151 31.700 -0.017 0.000 0.820 12 N N 1.708 120.418 118.700 0.017 0.000 2.049 12 N HA -0.125 4.615 4.740 -0.001 0.000 0.198 12 N C -0.027 175.477 175.510 -0.011 0.000 1.030 12 N CA 1.345 54.404 53.050 0.016 0.000 0.870 12 N CB -0.134 38.371 38.487 0.031 0.000 1.045 12 N HN 0.172 nan 8.380 nan 0.000 0.434 13 V N 0.746 120.651 119.914 -0.015 0.000 2.483 13 V HA 0.411 4.530 4.120 -0.001 0.000 0.297 13 V C -1.190 174.859 176.094 -0.074 0.000 1.027 13 V CA -0.907 61.349 62.300 -0.073 0.000 0.855 13 V CB 1.698 33.514 31.823 -0.012 0.000 0.995 13 V HN 0.182 nan 8.190 nan 0.000 0.424 14 N N 3.966 122.554 118.700 -0.187 0.000 2.258 14 N HA 0.767 5.506 4.740 -0.001 0.000 0.299 14 N C -1.429 173.893 175.510 -0.313 0.000 1.047 14 N CA -0.452 52.551 53.050 -0.078 0.000 0.814 14 N CB 2.071 40.605 38.487 0.079 0.000 1.413 14 N HN 0.463 nan 8.380 nan 0.000 0.478 15 F N 1.732 121.702 119.950 0.033 0.000 2.495 15 F HA 0.648 5.174 4.527 -0.001 0.000 0.327 15 F C -0.610 175.230 175.800 0.068 0.000 1.103 15 F CA -0.841 57.109 58.000 -0.082 0.000 0.949 15 F CB 1.071 40.032 39.000 -0.065 0.000 1.142 15 F HN 0.417 nan 8.300 nan 0.000 0.457 16 F N 0.004 120.090 119.950 0.227 0.000 2.645 16 F HA 0.968 5.494 4.527 -0.001 0.000 0.310 16 F C -0.221 175.736 175.800 0.261 0.000 1.102 16 F CA -1.504 56.641 58.000 0.242 0.000 0.952 16 F CB 1.663 40.824 39.000 0.268 0.000 1.326 16 F HN 0.838 nan 8.300 nan 0.000 0.456 17 G N 0.642 109.779 108.800 0.562 0.000 2.459 17 G HA2 0.225 4.184 3.960 -0.001 0.000 0.685 17 G HA3 0.225 4.184 3.960 -0.001 0.000 0.685 17 G C -3.535 171.489 174.900 0.207 0.000 1.303 17 G CA -1.094 44.249 45.100 0.404 0.000 0.907 17 G HN 0.585 nan 8.290 nan 0.000 0.632 18 P HA 0.163 nan 4.420 nan 0.000 0.264 18 P C 0.579 177.915 177.300 0.061 0.000 1.193 18 P CA 0.872 64.019 63.100 0.079 0.000 0.763 18 P CB 0.486 32.220 31.700 0.058 0.000 0.810 19 N N 1.218 119.944 118.700 0.043 0.000 2.800 19 N HA -0.245 4.494 4.740 -0.001 0.000 0.250 19 N C 1.038 176.519 175.510 -0.048 0.000 1.078 19 N CA 0.975 54.032 53.050 0.011 0.000 0.804 19 N CB -1.488 37.009 38.487 0.015 0.000 1.135 19 N HN 0.449 nan 8.380 nan 0.000 0.565 20 A N -0.164 122.653 122.820 -0.005 0.000 2.070 20 A HA -0.087 4.232 4.320 -0.001 0.000 0.220 20 A C 2.066 179.567 177.584 -0.138 0.000 1.159 20 A CA 1.403 53.420 52.037 -0.033 0.000 0.656 20 A CB -0.359 18.700 19.000 0.099 0.000 0.800 20 A HN 0.466 nan 8.150 nan 0.000 0.453 21 I N 1.120 121.628 120.570 -0.103 0.000 2.399 21 I HA -0.235 3.935 4.170 -0.001 0.000 0.254 21 I C 2.486 178.341 176.117 -0.437 0.000 1.146 21 I CA 1.871 63.090 61.300 -0.136 0.000 1.412 21 I CB -0.332 37.680 38.000 0.020 0.000 1.076 21 I HN 0.439 nan 8.210 nan 0.000 0.432 22 S N -0.538 114.750 115.700 -0.687 0.000 2.537 22 S HA -0.110 4.359 4.470 -0.001 0.000 0.240 22 S C 1.811 175.956 174.600 -0.759 0.000 0.981 22 S CA 1.000 58.432 58.200 -1.280 0.000 0.948 22 S CB -1.340 61.399 63.200 -0.768 0.000 0.759 22 S HN 0.468 nan 8.310 nan 0.000 0.531 23 V N -0.369 119.217 119.914 -0.547 0.000 3.354 23 V HA 0.090 4.210 4.120 -0.001 0.000 0.258 23 V C 2.190 178.100 176.094 -0.306 0.000 1.159 23 V CA 0.511 62.521 62.300 -0.483 0.000 1.125 23 V CB -1.013 30.292 31.823 -0.863 0.000 0.774 23 V HN 0.403 nan 8.190 nan 0.000 0.464 24 V N 1.238 121.024 119.914 -0.213 0.000 2.233 24 V HA -0.210 3.910 4.120 -0.001 0.000 0.252 24 V C 2.697 178.771 176.094 -0.033 0.000 1.063 24 V CA 2.764 65.021 62.300 -0.072 0.000 1.032 24 V CB -2.272 29.561 31.823 0.017 0.000 0.645 24 V HN 0.526 nan 8.190 nan 0.000 0.446 25 G N -0.657 108.143 108.800 -0.001 0.000 2.459 25 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.217 25 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.217 25 G C 1.576 176.467 174.900 -0.015 0.000 1.183 25 G CA 0.959 46.069 45.100 0.016 0.000 0.776 25 G HN 0.646 nan 8.290 nan 0.000 0.552 26 E N -0.165 120.005 120.200 -0.051 0.000 2.153 26 E HA -0.125 4.225 4.350 -0.001 0.000 0.194 26 E C 2.643 179.218 176.600 -0.042 0.000 0.988 26 E CA 0.424 56.792 56.400 -0.054 0.000 0.811 26 E CB 0.032 29.677 29.700 -0.091 0.000 0.746 26 E HN 0.143 nan 8.360 nan 0.000 0.466 27 R N -0.197 120.268 120.500 -0.058 0.000 2.153 27 R HA -0.023 4.316 4.340 -0.001 0.000 0.218 27 R C 2.288 178.599 176.300 0.017 0.000 1.072 27 R CA 0.637 56.729 56.100 -0.013 0.000 0.990 27 R CB -0.756 29.531 30.300 -0.020 0.000 0.889 27 R HN 0.336 nan 8.270 nan 0.000 0.452 28 C N 0.487 119.794 119.300 0.012 0.000 2.466 28 C HA -0.016 4.444 4.460 -0.001 0.000 0.278 28 C C 2.598 177.599 174.990 0.019 0.000 1.288 28 C CA 0.295 59.327 59.018 0.023 0.000 1.722 28 C CB -0.630 27.125 27.740 0.025 0.000 2.017 28 C HN 0.503 nan 8.230 nan 0.000 0.488 29 Q N 0.534 120.340 119.800 0.010 0.000 2.112 29 Q HA -0.194 4.146 4.340 -0.001 0.000 0.206 29 Q C 2.077 178.086 176.000 0.014 0.000 0.987 29 Q CA 1.471 57.279 55.803 0.008 0.000 0.858 29 Q CB -0.255 28.485 28.738 0.003 0.000 0.905 29 Q HN 0.676 nan 8.270 nan 0.000 0.420 30 L N -0.117 121.117 121.223 0.019 0.000 2.156 30 L HA -0.137 4.203 4.340 -0.001 0.000 0.208 30 L C 1.832 178.719 176.870 0.029 0.000 1.095 30 L CA 0.638 55.493 54.840 0.026 0.000 0.770 30 L CB -0.111 41.969 42.059 0.036 0.000 0.914 30 L HN 0.228 nan 8.230 nan 0.000 0.439 31 L N -0.573 120.669 121.223 0.031 0.000 2.591 31 L HA 0.166 4.506 4.340 -0.001 0.000 0.228 31 L C 1.470 178.356 176.870 0.027 0.000 1.133 31 L CA 0.559 55.419 54.840 0.032 0.000 0.880 31 L CB -0.289 41.793 42.059 0.038 0.000 1.033 31 L HN 0.435 nan 8.230 nan 0.000 0.450 32 G N -0.284 108.529 108.800 0.021 0.000 2.176 32 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.253 32 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.253 32 G C 0.611 175.519 174.900 0.014 0.000 0.979 32 G CA -0.235 44.874 45.100 0.016 0.000 0.641 32 G HN 0.506 nan 8.290 nan 0.000 0.530 33 G N -0.167 108.644 108.800 0.018 0.000 2.313 33 G HA2 0.455 4.414 3.960 -0.001 0.000 0.250 33 G HA3 0.455 4.414 3.960 -0.001 0.000 0.250 33 G C 0.793 175.695 174.900 0.004 0.000 1.281 33 G CA 0.429 45.539 45.100 0.016 0.000 0.917 33 G HN 0.231 nan 8.290 nan 0.000 0.501 34 K N 1.046 121.441 120.400 -0.008 0.000 2.367 34 K HA 0.133 4.452 4.320 -0.001 0.000 0.198 34 K C 0.742 177.327 176.600 -0.024 0.000 1.132 34 K CA 0.533 56.810 56.287 -0.016 0.000 0.941 34 K CB 0.634 33.121 32.500 -0.022 0.000 1.052 34 K HN 0.537 nan 8.250 nan 0.000 0.507 35 K N 0.438 120.816 120.400 -0.037 0.000 2.482 35 K HA 0.490 4.809 4.320 -0.001 0.000 0.251 35 K C -1.841 174.731 176.600 -0.047 0.000 0.936 35 K CA -0.407 55.853 56.287 -0.046 0.000 0.791 35 K CB 2.125 34.583 32.500 -0.072 0.000 1.213 35 K HN 0.005 nan 8.250 nan 0.000 0.428 36 A N 3.624 126.435 122.820 -0.014 0.000 2.337 36 A HA 0.560 4.880 4.320 -0.001 0.000 0.329 36 A C -1.439 176.168 177.584 0.040 0.000 1.146 36 A CA -0.771 51.281 52.037 0.024 0.000 0.800 36 A CB 1.048 20.077 19.000 0.048 0.000 1.220 36 A HN 0.664 nan 8.150 nan 0.000 0.472 37 L N 3.256 124.535 121.223 0.093 0.000 2.268 37 L HA 0.334 4.673 4.340 -0.001 0.000 0.289 37 L C -0.451 176.511 176.870 0.152 0.000 1.064 37 L CA -0.445 54.479 54.840 0.139 0.000 0.824 37 L CB 0.812 43.015 42.059 0.240 0.000 1.202 37 L HN 0.627 nan 8.230 nan 0.000 0.433 38 L N 7.495 128.799 121.223 0.135 0.000 2.363 38 L HA 0.258 4.597 4.340 -0.001 0.000 0.286 38 L C -0.674 176.296 176.870 0.166 0.000 1.106 38 L CA 0.148 55.065 54.840 0.129 0.000 0.859 38 L CB 0.790 42.908 42.059 0.098 0.000 1.223 38 L HN 0.348 nan 8.230 nan 0.000 0.446 39 V N 5.708 125.727 119.914 0.175 0.000 2.385 39 V HA 0.492 4.611 4.120 -0.001 0.000 0.269 39 V C 0.504 176.666 176.094 0.114 0.000 1.043 39 V CA -0.081 62.348 62.300 0.214 0.000 0.906 39 V CB 1.252 33.208 31.823 0.222 0.000 0.995 39 V HN 0.925 nan 8.190 nan 0.000 0.467 40 T N 2.883 117.472 114.554 0.058 0.000 2.671 40 T HA 0.313 4.662 4.350 -0.001 0.000 0.300 40 T C -1.442 173.216 174.700 -0.070 0.000 1.238 40 T CA -0.600 61.494 62.100 -0.010 0.000 1.020 40 T CB 1.951 70.819 68.868 -0.000 0.000 1.503 40 T HN 0.600 nan 8.240 nan 0.000 0.497 41 D N 1.346 121.706 120.400 -0.067 0.000 2.283 41 D HA 0.311 4.950 4.640 -0.001 0.000 0.248 41 D C 0.916 177.168 176.300 -0.080 0.000 1.072 41 D CA -0.455 53.498 54.000 -0.079 0.000 0.929 41 D CB 1.541 42.308 40.800 -0.055 0.000 1.182 41 D HN 0.360 nan 8.370 nan 0.000 0.433 42 K N 1.340 121.685 120.400 -0.090 0.000 2.103 42 K HA -0.103 4.217 4.320 -0.001 0.000 0.207 42 K C 1.776 178.349 176.600 -0.046 0.000 1.048 42 K CA 0.821 57.063 56.287 -0.074 0.000 0.930 42 K CB -0.428 32.028 32.500 -0.074 0.000 0.716 42 K HN 0.569 nan 8.250 nan 0.000 0.444 43 G N 1.167 109.944 108.800 -0.038 0.000 2.421 43 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.216 43 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.216 43 G C 1.624 176.513 174.900 -0.019 0.000 1.171 43 G CA 0.503 45.588 45.100 -0.024 0.000 0.775 43 G HN 0.191 nan 8.290 nan 0.000 0.543 44 L N 0.058 121.268 121.223 -0.021 0.000 2.179 44 L HA 0.170 4.510 4.340 -0.001 0.000 0.208 44 L C 1.964 178.828 176.870 -0.010 0.000 1.096 44 L CA -0.056 54.777 54.840 -0.012 0.000 0.779 44 L CB -0.257 41.796 42.059 -0.010 0.000 0.922 44 L HN 0.156 nan 8.230 nan 0.000 0.443 49 D N -2.849 117.548 120.400 -0.004 0.000 1.810 49 D HA 0.183 4.823 4.640 -0.001 0.000 0.468 49 D C 0.498 176.793 176.300 -0.009 0.000 1.071 49 D CA 0.096 54.092 54.000 -0.007 0.000 1.103 49 D CB 1.097 41.894 40.800 -0.004 0.000 1.846 49 D HN 0.116 nan 8.370 nan 0.000 0.522 50 G N -0.109 108.689 108.800 -0.003 0.000 3.487 50 G HA2 0.511 4.471 3.960 -0.001 0.000 0.235 50 G HA3 0.511 4.471 3.960 -0.001 0.000 0.235 50 G C -0.100 174.809 174.900 0.016 0.000 3.868 50 G CA 0.119 45.218 45.100 -0.003 0.000 0.522 50 G HN 0.730 nan 8.290 nan 0.000 0.295 51 A N -0.704 122.132 122.820 0.027 0.000 1.570 51 A HA 0.513 4.832 4.320 -0.001 0.000 0.212 51 A C 2.014 179.632 177.584 0.057 0.000 1.855 51 A CA 1.541 53.605 52.037 0.045 0.000 1.415 51 A CB -0.433 18.589 19.000 0.036 0.000 1.376 51 A HN 1.549 nan 8.150 nan 0.000 0.370 52 V N -1.272 118.668 119.914 0.043 0.000 2.951 52 V HA 0.016 4.136 4.120 -0.001 0.000 0.255 52 V C 1.398 177.522 176.094 0.050 0.000 1.088 52 V CA 2.300 64.629 62.300 0.048 0.000 1.109 52 V CB -0.629 31.213 31.823 0.032 0.000 0.724 52 V HN 0.275 nan 8.190 nan 0.000 0.471 53 D N 1.019 121.441 120.400 0.036 0.000 2.144 53 D HA -0.065 4.574 4.640 -0.001 0.000 0.200 53 D C 2.196 178.521 176.300 0.041 0.000 0.978 53 D CA 1.194 55.209 54.000 0.026 0.000 0.833 53 D CB -0.122 40.677 40.800 -0.002 0.000 0.961 53 D HN 0.408 nan 8.370 nan 0.000 0.470 54 K N -0.017 120.419 120.400 0.060 0.000 2.062 54 K HA -0.051 4.269 4.320 -0.001 0.000 0.205 54 K C 2.124 178.861 176.600 0.228 0.000 1.051 54 K CA 0.862 57.215 56.287 0.111 0.000 0.941 54 K CB -0.890 31.705 32.500 0.159 0.000 0.719 54 K HN 0.143 nan 8.250 nan 0.000 0.440 55 T N 1.184 115.850 114.554 0.188 0.000 2.915 55 T HA -0.066 4.284 4.350 -0.001 0.000 0.269 55 T C 1.786 176.571 174.700 0.142 0.000 1.071 55 T CA 0.497 62.711 62.100 0.189 0.000 1.132 55 T CB 0.023 68.972 68.868 0.135 0.000 0.878 55 T HN -0.088 nan 8.240 nan 0.000 0.479 56 L N 0.736 122.019 121.223 0.101 0.000 2.109 56 L HA 0.114 4.453 4.340 -0.001 0.000 0.207 56 L C 2.257 179.153 176.870 0.043 0.000 1.086 56 L CA 1.814 56.693 54.840 0.065 0.000 0.760 56 L CB -1.254 40.834 42.059 0.050 0.000 0.910 56 L HN 0.487 nan 8.230 nan 0.000 0.437 57 H N -1.599 117.422 119.070 -0.082 0.000 2.321 57 H HA -0.217 4.338 4.556 -0.001 0.000 0.300 57 H C 2.001 177.188 175.328 -0.234 0.000 1.087 57 H CA 2.173 58.091 56.048 -0.216 0.000 1.319 57 H CB -0.217 29.315 29.762 -0.383 0.000 1.379 57 H HN 0.375 nan 8.280 nan 0.000 0.501 58 Y N -1.162 119.123 120.300 -0.026 0.000 2.395 58 Y HA -0.055 4.495 4.550 -0.001 0.000 0.293 58 Y C 2.091 177.940 175.900 -0.084 0.000 1.123 58 Y CA -0.013 58.034 58.100 -0.089 0.000 1.227 58 Y CB 0.110 38.565 38.460 -0.009 0.000 1.012 58 Y HN 0.195 nan 8.280 nan 0.000 0.552 59 L N 0.207 121.475 121.223 0.076 0.000 2.005 59 L HA -0.172 4.167 4.340 -0.001 0.000 0.207 59 L C 2.205 179.068 176.870 -0.012 0.000 1.072 59 L CA 1.707 56.568 54.840 0.035 0.000 0.744 59 L CB -0.819 41.265 42.059 0.042 0.000 0.895 59 L HN 0.097 nan 8.230 nan 0.000 0.433 60 R N -0.842 119.630 120.500 -0.047 0.000 2.148 60 R HA -0.152 4.187 4.340 -0.001 0.000 0.227 60 R C 2.092 178.337 176.300 -0.093 0.000 1.103 60 R CA 0.973 57.034 56.100 -0.066 0.000 0.983 60 R CB -0.253 30.004 30.300 -0.073 0.000 0.874 60 R HN 0.447 nan 8.270 nan 0.000 0.451 61 E N 0.667 120.781 120.200 -0.144 0.000 2.152 61 E HA -0.083 4.267 4.350 -0.001 0.000 0.192 61 E C 1.051 177.616 176.600 -0.058 0.000 0.983 61 E CA 0.880 57.196 56.400 -0.141 0.000 0.818 61 E CB 0.137 29.707 29.700 -0.217 0.000 0.758 61 E HN 0.352 nan 8.360 nan 0.000 0.467 62 A N -0.389 122.413 122.820 -0.030 0.000 2.415 62 A HA 0.354 4.674 4.320 -0.001 0.000 0.248 62 A C 1.377 178.952 177.584 -0.015 0.000 1.299 62 A CA 0.667 52.697 52.037 -0.013 0.000 0.899 62 A CB -0.138 18.862 19.000 -0.000 0.000 0.997 62 A HN 0.369 nan 8.150 nan 0.000 0.506 63 G N -0.809 107.977 108.800 -0.023 0.000 2.179 63 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.260 63 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.260 63 G C 0.048 174.939 174.900 -0.015 0.000 0.977 63 G CA 0.361 45.450 45.100 -0.020 0.000 0.641 63 G HN 0.425 nan 8.290 nan 0.000 0.533 64 I N 1.595 122.158 120.570 -0.011 0.000 2.471 64 I HA 0.414 4.584 4.170 -0.001 0.000 0.286 64 I C 0.726 176.838 176.117 -0.008 0.000 1.079 64 I CA -0.074 61.222 61.300 -0.006 0.000 1.398 64 I CB 1.091 39.093 38.000 0.005 0.000 1.403 64 I HN 0.215 nan 8.210 nan 0.000 0.530 65 E N 4.055 124.248 120.200 -0.011 0.000 2.280 65 E HA 0.640 4.989 4.350 -0.001 0.000 0.264 65 E C -1.153 175.444 176.600 -0.005 0.000 1.064 65 E CA -0.565 55.829 56.400 -0.010 0.000 0.900 65 E CB 1.959 31.649 29.700 -0.016 0.000 1.123 65 E HN 0.365 nan 8.360 nan 0.000 0.418 66 V N 0.962 120.878 119.914 0.002 0.000 2.711 66 V HA 0.693 4.812 4.120 -0.001 0.000 0.304 66 V C -1.642 174.464 176.094 0.021 0.000 1.097 66 V CA -0.438 61.872 62.300 0.016 0.000 0.906 66 V CB 1.574 33.415 31.823 0.030 0.000 1.015 66 V HN 0.724 nan 8.190 nan 0.000 0.427 67 A N 6.965 129.801 122.820 0.026 0.000 2.276 67 A HA 0.824 5.144 4.320 -0.001 0.000 0.316 67 A C -0.509 177.126 177.584 0.085 0.000 1.229 67 A CA -0.456 51.608 52.037 0.045 0.000 0.851 67 A CB 0.857 19.875 19.000 0.031 0.000 1.165 67 A HN 1.732 nan 8.150 nan 0.000 0.513 68 I N 0.777 121.403 120.570 0.093 0.000 2.385 68 I HA 0.754 4.924 4.170 -0.001 0.000 0.294 68 I C -1.056 175.173 176.117 0.187 0.000 0.988 68 I CA -0.565 60.806 61.300 0.118 0.000 1.265 68 I CB 1.053 39.094 38.000 0.069 0.000 1.388 68 I HN 0.465 nan 8.210 nan 0.000 0.480 69 F N 7.248 127.223 119.950 0.041 0.000 2.445 69 F HA 0.479 5.006 4.527 -0.001 0.000 0.348 69 F C -0.374 175.444 175.800 0.030 0.000 1.125 69 F CA -0.920 57.103 58.000 0.040 0.000 0.983 69 F CB 1.092 40.125 39.000 0.054 0.000 1.198 69 F HN 0.717 nan 8.300 nan 0.000 0.436 70 D N 1.776 121.867 120.400 -0.515 0.000 2.402 70 D HA 0.179 4.818 4.640 -0.001 0.000 0.216 70 D C 1.522 177.447 176.300 -0.625 0.000 1.128 70 D CA 0.055 53.793 54.000 -0.438 0.000 0.833 70 D CB 0.318 40.995 40.800 -0.206 0.000 0.971 70 D HN 0.606 nan 8.370 nan 0.000 0.503 71 G N 0.300 108.306 108.800 -1.324 0.000 3.061 71 G HA2 0.117 4.077 3.960 -0.001 0.000 0.208 71 G HA3 0.117 4.077 3.960 -0.001 0.000 0.208 71 G C 0.376 175.047 174.900 -0.382 0.000 1.175 71 G CA -0.297 44.298 45.100 -0.841 0.000 0.812 71 G HN 0.217 nan 8.290 nan 0.000 0.523 72 V N 0.814 120.546 119.914 -0.303 0.000 2.572 72 V HA 0.152 4.272 4.120 -0.001 0.000 0.291 72 V C 0.225 176.288 176.094 -0.051 0.000 1.039 72 V CA -0.187 62.080 62.300 -0.055 0.000 1.055 72 V CB 1.176 32.988 31.823 -0.019 0.000 0.969 72 V HN 0.352 nan 8.190 nan 0.000 0.482 73 E N 6.075 126.271 120.200 -0.008 0.000 2.222 73 E HA 0.354 4.703 4.350 -0.001 0.000 0.272 73 E C -2.472 174.125 176.600 -0.005 0.000 0.982 73 E CA -2.150 54.245 56.400 -0.009 0.000 0.842 73 E CB 1.451 31.155 29.700 0.006 0.000 1.144 73 E HN 0.473 nan 8.360 nan 0.000 0.397 74 P HA -0.033 nan 4.420 nan 0.000 0.269 74 P C -1.116 176.190 177.300 0.010 0.000 1.263 74 P CA 0.370 63.472 63.100 0.004 0.000 0.813 74 P CB -0.202 31.503 31.700 0.010 0.000 0.868 75 N N 1.381 120.084 118.700 0.004 0.000 2.696 75 N HA -0.067 4.673 4.740 -0.001 0.000 0.271 75 N C -2.699 172.809 175.510 -0.003 0.000 1.214 75 N CA -0.596 52.453 53.050 -0.002 0.000 0.648 75 N CB -0.926 37.566 38.487 0.009 0.000 0.936 75 N HN 0.313 nan 8.380 nan 0.000 0.554 76 P HA 0.092 nan 4.420 nan 0.000 0.271 76 P C -0.310 176.993 177.300 0.005 0.000 1.226 76 P CA 0.232 63.336 63.100 0.006 0.000 0.765 76 P CB 0.674 32.377 31.700 0.005 0.000 0.835 77 K N 2.732 123.152 120.400 0.035 0.000 2.090 77 K HA 0.130 4.450 4.320 -0.001 0.000 0.250 77 K C 1.071 177.715 176.600 0.074 0.000 1.004 77 K CA -0.352 55.964 56.287 0.048 0.000 0.919 77 K CB 0.545 33.076 32.500 0.052 0.000 1.045 77 K HN 0.416 nan 8.250 nan 0.000 0.471 78 D N -0.432 120.030 120.400 0.104 0.000 2.224 78 D HA -0.147 4.493 4.640 -0.001 0.000 0.205 78 D C 1.253 177.613 176.300 0.099 0.000 0.965 78 D CA 1.428 55.511 54.000 0.137 0.000 0.852 78 D CB -0.622 40.295 40.800 0.194 0.000 0.947 78 D HN 0.627 nan 8.370 nan 0.000 0.494 79 T N -2.161 112.443 114.554 0.084 0.000 2.995 79 T HA -0.067 4.283 4.350 -0.001 0.000 0.269 79 T C 1.645 176.408 174.700 0.106 0.000 1.091 79 T CA 0.926 63.073 62.100 0.078 0.000 1.128 79 T CB -0.707 68.201 68.868 0.066 0.000 0.891 79 T HN 0.235 nan 8.240 nan 0.000 0.492 80 N N 0.942 119.719 118.700 0.129 0.000 2.142 80 N HA -0.041 4.698 4.740 -0.001 0.000 0.186 80 N C 1.774 177.383 175.510 0.165 0.000 1.023 80 N CA 1.046 54.225 53.050 0.216 0.000 0.852 80 N CB -0.234 38.370 38.487 0.195 0.000 0.998 80 N HN 0.201 nan 8.380 nan 0.000 0.424 81 V N 1.360 121.322 119.914 0.080 0.000 2.307 81 V HA -0.182 3.938 4.120 -0.001 0.000 0.245 81 V C 2.261 178.321 176.094 -0.058 0.000 1.045 81 V CA 1.508 63.809 62.300 0.002 0.000 1.024 81 V CB -0.502 31.341 31.823 0.035 0.000 0.651 81 V HN 0.233 nan 8.190 nan 0.000 0.449 82 R N -0.072 120.425 120.500 -0.004 0.000 2.083 82 R HA -0.200 4.139 4.340 -0.001 0.000 0.237 82 R C 2.133 178.404 176.300 -0.048 0.000 1.137 82 R CA 2.073 58.166 56.100 -0.012 0.000 0.951 82 R CB -0.455 29.859 30.300 0.024 0.000 0.851 82 R HN 0.534 nan 8.270 nan 0.000 0.434 83 D N -0.781 119.604 120.400 -0.025 0.000 2.092 83 D HA -0.123 4.516 4.640 -0.001 0.000 0.193 83 D C 1.819 177.900 176.300 -0.365 0.000 0.994 83 D CA 1.626 55.609 54.000 -0.028 0.000 0.828 83 D CB -0.637 40.295 40.800 0.221 0.000 0.963 83 D HN 0.391 nan 8.370 nan 0.000 0.450 84 G N 0.562 108.861 108.800 -0.835 0.000 2.422 84 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.218 84 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.218 84 G C 1.569 176.165 174.900 -0.506 0.000 1.146 84 G CA 0.729 45.004 45.100 -1.374 0.000 0.769 84 G HN 0.261 nan 8.290 nan 0.000 0.547 85 L N 1.344 122.404 121.223 -0.271 0.000 2.093 85 L HA 0.223 4.562 4.340 -0.001 0.000 0.208 85 L C 2.996 179.865 176.870 -0.001 0.000 1.085 85 L CA 2.029 56.809 54.840 -0.101 0.000 0.755 85 L CB -0.736 41.267 42.059 -0.094 0.000 0.904 85 L HN 0.214 nan 8.230 nan 0.000 0.435 86 A N -0.935 121.857 122.820 -0.047 0.000 1.940 86 A HA -0.159 4.161 4.320 -0.001 0.000 0.219 86 A C 2.209 179.798 177.584 0.008 0.000 1.176 86 A CA 2.145 54.179 52.037 -0.004 0.000 0.631 86 A CB -1.091 17.906 19.000 -0.005 0.000 0.814 86 A HN 0.339 nan 8.150 nan 0.000 0.446 87 V N -1.525 118.372 119.914 -0.029 0.000 2.453 87 V HA -0.186 3.933 4.120 -0.001 0.000 0.247 87 V C 2.236 178.352 176.094 0.038 0.000 1.048 87 V CA 1.754 64.060 62.300 0.009 0.000 1.049 87 V CB -1.044 30.792 31.823 0.023 0.000 0.672 87 V HN 0.612 nan 8.190 nan 0.000 0.457 88 F N 1.210 121.102 119.950 -0.097 0.000 2.126 88 F HA -0.198 4.328 4.527 -0.001 0.000 0.299 88 F C 2.545 178.321 175.800 -0.040 0.000 1.096 88 F CA 1.859 59.821 58.000 -0.063 0.000 1.255 88 F CB -0.064 38.889 39.000 -0.079 0.000 0.997 88 F HN -0.038 nan 8.300 nan 0.000 0.479 89 R N -0.607 119.966 120.500 0.123 0.000 2.090 89 R HA 0.014 4.353 4.340 -0.001 0.000 0.219 89 R C 2.429 178.712 176.300 -0.028 0.000 1.100 89 R CA 0.816 56.945 56.100 0.048 0.000 0.991 89 R CB -0.355 30.011 30.300 0.109 0.000 0.893 89 R HN 0.191 nan 8.270 nan 0.000 0.443 90 R N 0.922 121.415 120.500 -0.011 0.000 2.115 90 R HA -0.082 4.257 4.340 -0.001 0.000 0.230 90 R C 0.972 177.249 176.300 -0.038 0.000 1.111 90 R CA 1.163 57.253 56.100 -0.015 0.000 0.976 90 R CB 0.271 30.573 30.300 0.003 0.000 0.870 90 R HN 0.128 nan 8.270 nan 0.000 0.445 91 E N 0.488 120.651 120.200 -0.062 0.000 2.479 91 E HA -0.026 4.324 4.350 -0.001 0.000 0.193 91 E C -0.388 176.133 176.600 -0.132 0.000 1.049 91 E CA 0.083 56.437 56.400 -0.077 0.000 0.870 91 E CB 0.457 30.121 29.700 -0.059 0.000 0.944 91 E HN 0.301 nan 8.360 nan 0.000 0.492 92 Q N -0.038 119.654 119.800 -0.180 0.000 2.455 92 Q HA -0.172 4.168 4.340 -0.001 0.000 0.343 92 Q C -0.786 175.018 176.000 -0.326 0.000 1.458 92 Q CA 0.139 55.807 55.803 -0.224 0.000 0.923 92 Q CB -2.147 26.514 28.738 -0.127 0.000 1.149 92 Q HN 0.249 nan 8.270 nan 0.000 0.357 93 C N 0.316 119.241 119.300 -0.626 0.000 2.398 93 C HA 0.245 4.705 4.460 -0.001 0.000 0.364 93 C C 1.604 176.209 174.990 -0.641 0.000 1.219 93 C CA -0.396 58.221 59.018 -0.669 0.000 2.312 93 C CB 1.189 28.458 27.740 -0.785 0.000 2.428 93 C HN 0.686 nan 8.230 nan 0.000 0.564 94 D N -0.146 120.106 120.400 -0.246 0.000 2.454 94 D HA 0.285 4.925 4.640 -0.001 0.000 0.219 94 D C -0.143 176.213 176.300 0.093 0.000 1.081 94 D CA 0.423 54.391 54.000 -0.054 0.000 0.867 94 D CB 0.557 41.334 40.800 -0.039 0.000 1.054 94 D HN 0.617 nan 8.370 nan 0.000 0.500 95 I N 0.570 121.212 120.570 0.121 0.000 2.841 95 I HA 0.319 4.488 4.170 -0.001 0.000 0.298 95 I C -1.647 174.591 176.117 0.202 0.000 1.304 95 I CA -0.794 60.601 61.300 0.158 0.000 1.019 95 I CB 2.516 40.566 38.000 0.083 0.000 1.282 95 I HN -0.308 nan 8.210 nan 0.000 0.432 96 I N 7.207 127.885 120.570 0.180 0.000 2.339 96 I HA 0.400 4.570 4.170 -0.001 0.000 0.290 96 I C -0.803 175.386 176.117 0.121 0.000 0.994 96 I CA -0.792 60.605 61.300 0.162 0.000 1.191 96 I CB 1.666 39.734 38.000 0.114 0.000 1.343 96 I HN 0.187 nan 8.210 nan 0.000 0.458 97 V N 4.935 124.924 119.914 0.125 0.000 2.384 97 V HA 0.405 4.524 4.120 -0.001 0.000 0.287 97 V C 0.141 176.317 176.094 0.136 0.000 1.020 97 V CA -0.539 61.831 62.300 0.118 0.000 0.850 97 V CB 1.706 33.590 31.823 0.103 0.000 0.987 97 V HN 0.819 nan 8.190 nan 0.000 0.436 98 T N 1.990 116.642 114.554 0.163 0.000 2.779 98 T HA 0.693 5.042 4.350 -0.001 0.000 0.280 98 T C -0.637 174.181 174.700 0.197 0.000 0.987 98 T CA -0.739 61.475 62.100 0.190 0.000 0.966 98 T CB 1.564 70.614 68.868 0.302 0.000 0.933 98 T HN 0.679 nan 8.240 nan 0.000 0.442 99 V N 2.381 122.354 119.914 0.099 0.000 2.487 99 V HA 0.927 5.046 4.120 -0.001 0.000 0.298 99 V C 0.102 176.178 176.094 -0.030 0.000 1.028 99 V CA 0.850 63.198 62.300 0.080 0.000 0.860 99 V CB 0.747 32.622 31.823 0.087 0.000 0.991 99 V HN 1.637 nan 8.190 nan 0.000 0.427 100 G N 4.016 112.777 108.800 -0.065 0.000 2.302 100 G HA2 0.437 4.396 3.960 -0.001 0.000 0.264 100 G HA3 0.437 4.396 3.960 -0.001 0.000 0.264 100 G C 0.098 174.893 174.900 -0.175 0.000 1.335 100 G CA 0.019 45.048 45.100 -0.119 0.000 0.982 100 G HN 1.510 nan 8.290 nan 0.000 0.473 101 G N -0.923 107.796 108.800 -0.135 0.000 2.624 101 G HA2 0.534 4.494 3.960 -0.001 0.000 0.217 101 G HA3 0.534 4.494 3.960 -0.001 0.000 0.217 101 G C 1.559 176.388 174.900 -0.119 0.000 1.506 101 G CA 0.831 45.906 45.100 -0.043 0.000 1.072 101 G HN 1.776 nan 8.290 nan 0.000 0.568 102 G N -0.492 108.336 108.800 0.046 0.000 2.418 102 G HA2 -0.138 3.821 3.960 -0.001 0.000 0.217 102 G HA3 -0.138 3.821 3.960 -0.001 0.000 0.217 102 G C 2.092 176.999 174.900 0.012 0.000 1.158 102 G CA 1.633 46.792 45.100 0.099 0.000 0.771 102 G HN 0.500 nan 8.290 nan 0.000 0.545 103 S N 1.786 117.467 115.700 -0.032 0.000 2.359 103 S HA -0.108 4.361 4.470 -0.001 0.000 0.222 103 S C 0.194 174.770 174.600 -0.040 0.000 1.038 103 S CA 1.837 60.019 58.200 -0.031 0.000 1.051 103 S CB -0.955 62.229 63.200 -0.027 0.000 0.944 103 S HN 0.322 nan 8.310 nan 0.000 0.433 104 P HA -0.043 nan 4.420 nan 0.000 0.220 104 P C 0.657 177.935 177.300 -0.036 0.000 1.148 104 P CA 1.151 64.199 63.100 -0.086 0.000 0.803 104 P CB -0.097 31.507 31.700 -0.161 0.000 0.782 105 H N -1.085 118.014 119.070 0.048 0.000 2.363 105 H HA -0.054 4.501 4.556 -0.001 0.000 0.301 105 H C 1.392 176.735 175.328 0.025 0.000 1.074 105 H CA 1.112 57.184 56.048 0.041 0.000 1.354 105 H CB -0.375 29.414 29.762 0.045 0.000 1.397 105 H HN 0.134 nan 8.280 nan 0.000 0.516 106 D N -0.410 120.065 120.400 0.126 0.000 2.224 106 D HA -0.124 4.516 4.640 -0.001 0.000 0.205 106 D C 1.920 178.238 176.300 0.030 0.000 0.965 106 D CA 0.618 54.651 54.000 0.056 0.000 0.852 106 D CB -0.057 40.755 40.800 0.019 0.000 0.947 106 D HN 0.318 nan 8.370 nan 0.000 0.494 107 C N 0.017 119.345 119.300 0.048 0.000 2.486 107 C HA 0.140 4.599 4.460 -0.001 0.000 0.279 107 C C 2.842 177.862 174.990 0.051 0.000 1.302 107 C CA 1.059 60.112 59.018 0.058 0.000 1.720 107 C CB -1.101 26.702 27.740 0.105 0.000 2.030 107 C HN 0.438 nan 8.230 nan 0.000 0.490 108 G N 0.304 109.147 108.800 0.072 0.000 2.422 108 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.218 108 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.218 108 G C 1.785 176.686 174.900 0.002 0.000 1.146 108 G CA 0.776 45.909 45.100 0.056 0.000 0.769 108 G HN 0.665 nan 8.290 nan 0.000 0.547 109 K N 0.063 120.468 120.400 0.008 0.000 2.057 109 K HA -0.003 4.316 4.320 -0.001 0.000 0.206 109 K C 2.778 179.344 176.600 -0.058 0.000 1.050 109 K CA 0.874 57.142 56.287 -0.031 0.000 0.935 109 K CB -0.383 32.105 32.500 -0.020 0.000 0.715 109 K HN 0.257 nan 8.250 nan 0.000 0.439 110 G N 1.453 110.232 108.800 -0.036 0.000 2.418 110 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.217 110 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.217 110 G C 1.497 176.358 174.900 -0.065 0.000 1.158 110 G CA 0.719 45.801 45.100 -0.030 0.000 0.771 110 G HN 0.143 nan 8.290 nan 0.000 0.545 111 I N 1.243 121.754 120.570 -0.098 0.000 2.315 111 I HA -0.058 4.112 4.170 -0.001 0.000 0.248 111 I C 3.013 178.957 176.117 -0.288 0.000 1.117 111 I CA 0.913 62.098 61.300 -0.191 0.000 1.404 111 I CB -0.299 37.578 38.000 -0.205 0.000 1.071 111 I HN 0.237 nan 8.210 nan 0.000 0.419 112 G N 0.991 109.653 108.800 -0.230 0.000 2.422 112 G HA2 -0.148 3.811 3.960 -0.001 0.000 0.218 112 G HA3 -0.148 3.811 3.960 -0.001 0.000 0.218 112 G C 1.664 176.467 174.900 -0.163 0.000 1.140 112 G CA 0.513 45.471 45.100 -0.236 0.000 0.775 112 G HN 0.297 nan 8.290 nan 0.000 0.545 113 I N 1.284 121.780 120.570 -0.124 0.000 2.162 113 I HA -0.069 4.101 4.170 -0.001 0.000 0.238 113 I C 3.257 179.354 176.117 -0.034 0.000 1.076 113 I CA 1.010 62.253 61.300 -0.095 0.000 1.353 113 I CB -0.266 37.616 38.000 -0.198 0.000 1.063 113 I HN 0.193 nan 8.210 nan 0.000 0.408 114 A N 0.692 123.470 122.820 -0.069 0.000 2.024 114 A HA -0.153 4.166 4.320 -0.001 0.000 0.220 114 A C 2.404 179.948 177.584 -0.065 0.000 1.164 114 A CA 1.866 53.882 52.037 -0.035 0.000 0.643 114 A CB -0.786 18.197 19.000 -0.029 0.000 0.806 114 A HN 0.462 nan 8.150 nan 0.000 0.451 115 A N -1.270 121.454 122.820 -0.160 0.000 2.119 115 A HA 0.126 4.445 4.320 -0.001 0.000 0.216 115 A C 1.842 179.352 177.584 -0.123 0.000 1.152 115 A CA 1.804 53.729 52.037 -0.186 0.000 0.708 115 A CB -0.381 18.338 19.000 -0.469 0.000 0.805 115 A HN 0.486 nan 8.150 nan 0.000 0.460 116 T N -2.269 112.207 114.554 -0.130 0.000 3.004 116 T HA 0.261 4.611 4.350 -0.001 0.000 0.266 116 T C -0.105 174.325 174.700 -0.449 0.000 0.986 116 T CA -0.054 61.896 62.100 -0.249 0.000 0.902 116 T CB -0.026 68.658 68.868 -0.306 0.000 1.118 116 T HN 0.503 nan 8.240 nan 0.000 0.522 117 H N 1.227 120.195 119.070 -0.171 0.000 2.572 117 H HA 0.583 5.138 4.556 -0.001 0.000 0.359 117 H C -0.442 174.889 175.328 0.005 0.000 1.134 117 H CA -1.029 54.904 56.048 -0.192 0.000 1.187 117 H CB 1.114 30.489 29.762 -0.645 0.000 1.597 117 H HN 0.000 nan 8.280 nan 0.000 0.524 118 E N 1.635 121.976 120.200 0.236 0.000 2.966 118 E HA -0.008 4.341 4.350 -0.001 0.000 0.254 118 E C 0.356 177.105 176.600 0.249 0.000 0.923 118 E CA 0.422 56.951 56.400 0.214 0.000 0.960 118 E CB 0.136 29.956 29.700 0.200 0.000 0.901 118 E HN 0.830 nan 8.360 nan 0.000 0.525 119 G N 4.851 113.735 108.800 0.141 0.000 2.280 119 G HA2 0.115 4.074 3.960 -0.001 0.000 0.273 119 G HA3 0.115 4.074 3.960 -0.001 0.000 0.273 119 G C -0.352 174.622 174.900 0.124 0.000 0.778 119 G CA 0.995 46.165 45.100 0.117 0.000 1.067 119 G HN 0.785 nan 8.290 nan 0.000 0.325 120 D N 0.085 120.586 120.400 0.168 0.000 3.344 120 D HA -0.092 4.547 4.640 -0.001 0.000 0.303 120 D C 0.967 177.384 176.300 0.196 0.000 0.982 120 D CA -0.128 53.948 54.000 0.126 0.000 0.731 120 D CB -0.473 40.355 40.800 0.046 0.000 2.071 120 D HN 0.319 nan 8.370 nan 0.000 0.521 121 L N 0.781 122.086 121.223 0.137 0.000 2.115 121 L HA 0.321 4.661 4.340 -0.001 0.000 0.200 121 L C 2.236 179.107 176.870 0.002 0.000 1.094 121 L CA 0.224 55.177 54.840 0.188 0.000 0.769 121 L CB -1.079 41.131 42.059 0.251 0.000 0.931 121 L HN 0.560 nan 8.230 nan 0.000 0.455 122 Y N 1.200 121.213 120.300 -0.479 0.000 2.181 122 Y HA -0.330 4.219 4.550 -0.001 0.000 0.284 122 Y C 2.911 178.558 175.900 -0.423 0.000 1.179 122 Y CA 1.882 59.521 58.100 -0.769 0.000 1.179 122 Y CB -0.591 37.548 38.460 -0.534 0.000 0.973 122 Y HN 0.398 nan 8.280 nan 0.000 0.519 123 Q N -1.291 118.348 119.800 -0.268 0.000 2.217 123 Q HA -0.257 4.083 4.340 -0.001 0.000 0.209 123 Q C 0.692 176.377 176.000 -0.526 0.000 0.988 123 Q CA 1.982 57.518 55.803 -0.446 0.000 0.878 123 Q CB -0.301 28.102 28.738 -0.559 0.000 0.909 123 Q HN 0.646 nan 8.270 nan 0.000 0.424 124 Y N -0.862 119.362 120.300 -0.127 0.000 2.625 124 Y HA 0.419 4.969 4.550 -0.001 0.000 0.285 124 Y C 0.200 176.068 175.900 -0.053 0.000 1.168 124 Y CA -0.268 57.777 58.100 -0.090 0.000 1.250 124 Y CB 0.192 38.593 38.460 -0.099 0.000 1.130 124 Y HN 0.042 nan 8.280 nan 0.000 0.526 125 A N 0.538 123.346 122.820 -0.021 0.000 2.401 125 A HA 0.668 4.988 4.320 -0.001 0.000 0.259 125 A C 0.969 178.559 177.584 0.009 0.000 1.103 125 A CA 0.800 52.868 52.037 0.051 0.000 0.789 125 A CB -0.285 18.675 19.000 -0.068 0.000 1.035 125 A HN 0.623 nan 8.150 nan 0.000 0.491 126 G N 0.710 109.552 108.800 0.070 0.000 2.280 126 G HA2 0.292 4.251 3.960 -0.001 0.000 0.277 126 G HA3 0.292 4.251 3.960 -0.001 0.000 0.277 126 G C -0.073 174.867 174.900 0.067 0.000 1.288 126 G CA -0.083 45.045 45.100 0.047 0.000 1.075 126 G HN 1.584 nan 8.290 nan 0.000 0.480 127 I N -1.164 119.439 120.570 0.055 0.000 3.062 127 I HA 0.677 4.846 4.170 -0.001 0.000 0.173 127 I C 1.063 177.218 176.117 0.064 0.000 1.464 127 I CA -0.099 61.240 61.300 0.065 0.000 0.609 127 I CB -0.301 37.736 38.000 0.061 0.000 1.899 127 I HN 0.478 nan 8.210 nan 0.000 1.013 128 E N 0.506 120.751 120.200 0.075 0.000 1.800 128 E HA 0.044 4.393 4.350 -0.001 0.000 0.262 128 E C 0.408 177.059 176.600 0.086 0.000 1.219 128 E CA 0.607 57.066 56.400 0.097 0.000 1.051 128 E CB -0.424 29.360 29.700 0.139 0.000 1.074 128 E HN 0.699 nan 8.360 nan 0.000 0.433 129 T N 0.277 114.869 114.554 0.064 0.000 2.990 129 T HA 0.145 4.494 4.350 -0.001 0.000 0.249 129 T C 0.518 175.260 174.700 0.070 0.000 1.039 129 T CA -0.454 61.698 62.100 0.087 0.000 1.036 129 T CB 0.242 69.180 68.868 0.116 0.000 0.994 129 T HN 0.090 nan 8.240 nan 0.000 0.489 130 L N 3.217 124.409 121.223 -0.053 0.000 2.410 130 L HA 0.360 4.699 4.340 -0.001 0.000 0.273 130 L C 1.373 178.272 176.870 0.048 0.000 1.152 130 L CA 0.554 55.281 54.840 -0.187 0.000 0.855 130 L CB 0.889 42.735 42.059 -0.355 0.000 1.129 130 L HN 0.236 nan 8.230 nan 0.000 0.463 131 T N 0.742 115.428 114.554 0.221 0.000 3.023 131 T HA 0.212 4.561 4.350 -0.001 0.000 0.249 131 T C 0.625 175.377 174.700 0.087 0.000 1.050 131 T CA 0.088 62.283 62.100 0.159 0.000 1.088 131 T CB 0.117 69.071 68.868 0.143 0.000 0.946 131 T HN 0.407 nan 8.240 nan 0.000 0.480 132 N N 2.220 120.963 118.700 0.072 0.000 2.361 132 N HA 0.367 5.107 4.740 -0.001 0.000 0.302 132 N C -3.047 172.368 175.510 -0.158 0.000 1.074 132 N CA -1.916 51.020 53.050 -0.190 0.000 0.850 132 N CB 1.715 39.882 38.487 -0.534 0.000 1.228 132 N HN 0.062 nan 8.380 nan 0.000 0.491 133 P HA 0.143 nan 4.420 nan 0.000 0.276 133 P C 0.102 177.321 177.300 -0.136 0.000 1.243 133 P CA -0.062 62.941 63.100 -0.163 0.000 0.768 133 P CB 0.713 32.351 31.700 -0.103 0.000 0.856 134 L N 5.290 126.433 121.223 -0.133 0.000 2.476 134 L HA 0.218 4.558 4.340 -0.001 0.000 0.264 134 L C -1.379 175.445 176.870 -0.077 0.000 1.224 134 L CA -1.818 52.958 54.840 -0.106 0.000 0.821 134 L CB -0.702 41.289 42.059 -0.113 0.000 1.101 134 L HN 0.259 nan 8.230 nan 0.000 0.488 135 P HA 0.115 nan 4.420 nan 0.000 0.269 135 P C -2.530 174.777 177.300 0.012 0.000 1.209 135 P CA -1.169 61.938 63.100 0.013 0.000 0.776 135 P CB -0.464 31.282 31.700 0.077 0.000 0.876 136 P HA 0.103 nan 4.420 nan 0.000 0.264 136 P C -0.309 177.017 177.300 0.043 0.000 1.183 136 P CA 0.807 63.926 63.100 0.032 0.000 0.763 136 P CB 0.347 32.074 31.700 0.044 0.000 0.807 137 I N 2.739 123.326 120.570 0.028 0.000 2.418 137 I HA 0.231 4.400 4.170 -0.001 0.000 0.287 137 I C -0.242 175.902 176.117 0.045 0.000 1.008 137 I CA -1.074 60.250 61.300 0.038 0.000 1.104 137 I CB 2.254 40.264 38.000 0.017 0.000 1.264 137 I HN -0.022 nan 8.210 nan 0.000 0.438 138 V N 5.740 125.692 119.914 0.064 0.000 2.328 138 V HA 0.532 4.651 4.120 -0.001 0.000 0.278 138 V C 0.386 176.528 176.094 0.080 0.000 1.021 138 V CA -0.544 61.797 62.300 0.068 0.000 0.838 138 V CB 1.334 33.199 31.823 0.070 0.000 0.999 138 V HN 0.806 nan 8.190 nan 0.000 0.447 139 A N 5.003 127.854 122.820 0.051 0.000 2.280 139 A HA 0.629 4.948 4.320 -0.001 0.000 0.320 139 A C -0.214 177.408 177.584 0.065 0.000 1.366 139 A CA -0.411 51.646 52.037 0.032 0.000 0.938 139 A CB 0.987 19.877 19.000 -0.183 0.000 1.157 139 A HN 1.088 nan 8.150 nan 0.000 0.536 140 V N 4.443 124.464 119.914 0.179 0.000 2.368 140 V HA 0.280 4.399 4.120 -0.001 0.000 0.266 140 V C 0.093 176.362 176.094 0.292 0.000 1.045 140 V CA -0.605 61.805 62.300 0.184 0.000 0.899 140 V CB 0.629 32.538 31.823 0.142 0.000 1.006 140 V HN 0.869 nan 8.190 nan 0.000 0.470 141 N N 4.120 122.959 118.700 0.231 0.000 2.498 141 N HA 0.328 5.067 4.740 -0.001 0.000 0.287 141 N C 0.312 175.937 175.510 0.193 0.000 1.097 141 N CA -0.176 53.047 53.050 0.289 0.000 0.973 141 N CB 1.894 40.499 38.487 0.198 0.000 1.153 141 N HN 0.754 nan 8.380 nan 0.000 0.472 142 T N 0.622 115.280 114.554 0.172 0.000 2.975 142 T HA 0.112 4.461 4.350 -0.001 0.000 0.257 142 T C -0.091 174.661 174.700 0.087 0.000 1.003 142 T CA 0.352 62.514 62.100 0.103 0.000 0.932 142 T CB 0.434 69.343 68.868 0.067 0.000 1.087 142 T HN 0.405 nan 8.240 nan 0.000 0.512 143 T N 2.244 116.865 114.554 0.111 0.000 2.812 143 T HA 0.605 4.954 4.350 -0.001 0.000 0.282 143 T C -0.312 174.454 174.700 0.110 0.000 0.990 143 T CA -0.518 61.641 62.100 0.097 0.000 0.960 143 T CB 1.390 70.317 68.868 0.098 0.000 0.948 143 T HN 0.094 nan 8.240 nan 0.000 0.438 144 A N 2.822 125.691 122.820 0.083 0.000 3.091 144 A HA 0.627 4.946 4.320 -0.001 0.000 0.264 144 A C 1.180 178.827 177.584 0.105 0.000 1.673 144 A CA 0.138 52.225 52.037 0.083 0.000 1.362 144 A CB -0.797 18.229 19.000 0.042 0.000 1.137 144 A HN 1.013 nan 8.150 nan 0.000 0.617 145 G N -0.330 108.562 108.800 0.153 0.000 3.128 145 G HA2 0.074 4.033 3.960 -0.001 0.000 0.158 145 G HA3 0.074 4.033 3.960 -0.001 0.000 0.158 145 G C 1.362 176.454 174.900 0.320 0.000 1.289 145 G CA 0.928 46.142 45.100 0.190 0.000 0.829 145 G HN 0.700 nan 8.290 nan 0.000 0.618 146 T N -0.851 113.885 114.554 0.303 0.000 2.896 146 T HA 0.326 4.675 4.350 -0.001 0.000 0.263 146 T C 1.919 176.821 174.700 0.335 0.000 1.050 146 T CA 1.980 64.299 62.100 0.366 0.000 1.140 146 T CB -0.284 68.732 68.868 0.248 0.000 0.877 146 T HN 1.920 nan 8.240 nan 0.000 0.457 147 A N 0.397 123.370 122.820 0.256 0.000 2.860 147 A HA -0.218 4.101 4.320 -0.001 0.000 0.267 147 A C 1.758 179.398 177.584 0.094 0.000 1.421 147 A CA 1.146 53.283 52.037 0.166 0.000 0.831 147 A CB -2.599 16.509 19.000 0.181 0.000 1.041 147 A HN 0.556 nan 8.150 nan 0.000 0.623 148 S N 0.153 115.937 115.700 0.141 0.000 2.419 148 S HA -0.156 4.313 4.470 -0.001 0.000 0.233 148 S C 1.847 176.405 174.600 -0.069 0.000 1.016 148 S CA 1.307 59.567 58.200 0.101 0.000 0.974 148 S CB -0.258 63.075 63.200 0.222 0.000 0.786 148 S HN 0.978 nan 8.310 nan 0.000 0.492 149 E N 0.602 120.662 120.200 -0.233 0.000 2.515 149 E HA -0.020 4.330 4.350 -0.001 0.000 0.201 149 E C 0.981 177.484 176.600 -0.161 0.000 1.071 149 E CA 0.479 56.666 56.400 -0.355 0.000 0.880 149 E CB -0.080 29.364 29.700 -0.425 0.000 0.828 149 E HN 0.375 nan 8.360 nan 0.000 0.540 150 V N 0.433 120.272 119.914 -0.125 0.000 3.199 150 V HA 0.151 4.271 4.120 -0.001 0.000 0.331 150 V C -0.249 175.737 176.094 -0.180 0.000 1.446 150 V CA 0.094 62.318 62.300 -0.128 0.000 1.120 150 V CB 0.964 32.721 31.823 -0.109 0.000 1.051 150 V HN 0.127 nan 8.190 nan 0.000 0.495 151 T N 0.581 115.042 114.554 -0.155 0.000 2.908 151 T HA 0.342 4.691 4.350 -0.001 0.000 0.290 151 T C 0.994 175.590 174.700 -0.173 0.000 1.034 151 T CA -0.593 61.400 62.100 -0.178 0.000 1.010 151 T CB 1.734 70.560 68.868 -0.070 0.000 1.068 151 T HN 0.420 nan 8.240 nan 0.000 0.481 152 R N 1.492 121.812 120.500 -0.301 0.000 2.300 152 R HA 0.110 4.449 4.340 -0.001 0.000 0.199 152 R C -0.444 175.661 176.300 -0.325 0.000 0.920 152 R CA 0.248 56.156 56.100 -0.319 0.000 1.046 152 R CB -0.252 29.839 30.300 -0.350 0.000 0.984 152 R HN 0.602 nan 8.270 nan 0.000 0.493 153 H N 0.060 119.113 119.070 -0.029 0.000 2.487 153 H HA 0.303 4.858 4.556 -0.001 0.000 0.333 153 H C -0.769 174.548 175.328 -0.019 0.000 1.114 153 H CA -0.411 55.634 56.048 -0.006 0.000 1.310 153 H CB 1.662 31.442 29.762 0.030 0.000 1.462 153 H HN 0.104 nan 8.280 nan 0.000 0.516 154 C N 4.658 124.011 119.300 0.090 0.000 2.407 154 C HA 0.533 4.993 4.460 -0.001 0.000 0.328 154 C C -0.650 174.305 174.990 -0.058 0.000 1.137 154 C CA -0.582 58.443 59.018 0.011 0.000 1.390 154 C CB -0.673 27.056 27.740 -0.018 0.000 1.989 154 C HN 0.719 nan 8.230 nan 0.000 0.432 155 V N 8.880 128.737 119.914 -0.096 0.000 2.384 155 V HA 0.718 4.838 4.120 -0.001 0.000 0.287 155 V C -1.155 174.769 176.094 -0.283 0.000 1.020 155 V CA -0.234 61.937 62.300 -0.214 0.000 0.850 155 V CB 1.199 32.928 31.823 -0.156 0.000 0.987 155 V HN 0.810 nan 8.190 nan 0.000 0.436 156 L N 4.652 125.551 121.223 -0.540 0.000 2.235 156 L HA 0.720 5.059 4.340 -0.001 0.000 0.260 156 L C 0.394 177.036 176.870 -0.381 0.000 1.025 156 L CA -0.477 54.105 54.840 -0.431 0.000 0.836 156 L CB 1.969 43.781 42.059 -0.412 0.000 1.395 156 L HN 0.587 nan 8.230 nan 0.000 0.443 157 T N 0.933 115.411 114.554 -0.126 0.000 2.859 157 T HA 0.313 4.663 4.350 -0.001 0.000 0.281 157 T C 0.048 174.850 174.700 0.170 0.000 1.005 157 T CA -0.476 61.636 62.100 0.020 0.000 1.025 157 T CB 1.169 70.048 68.868 0.018 0.000 0.977 157 T HN 0.372 nan 8.240 nan 0.000 0.458 158 N N 1.804 120.637 118.700 0.222 0.000 2.462 158 N HA 0.099 4.838 4.740 -0.001 0.000 0.242 158 N C 0.935 176.452 175.510 0.011 0.000 1.010 158 N CA -0.134 52.986 53.050 0.116 0.000 0.939 158 N CB 1.155 39.591 38.487 -0.084 0.000 1.127 158 N HN 0.502 nan 8.380 nan 0.000 0.509 159 T N 2.226 116.789 114.554 0.014 0.000 2.833 159 T HA -0.162 4.188 4.350 -0.001 0.000 0.269 159 T C 1.490 176.174 174.700 -0.026 0.000 1.054 159 T CA 1.127 63.228 62.100 0.002 0.000 1.135 159 T CB 0.108 68.984 68.868 0.014 0.000 0.869 159 T HN 0.595 nan 8.240 nan 0.000 0.466 160 E N 1.351 121.516 120.200 -0.060 0.000 2.051 160 E HA -0.148 4.201 4.350 -0.001 0.000 0.192 160 E C 2.252 178.805 176.600 -0.077 0.000 0.991 160 E CA 1.837 58.192 56.400 -0.075 0.000 0.799 160 E CB -0.153 29.479 29.700 -0.113 0.000 0.748 160 E HN 0.640 nan 8.360 nan 0.000 0.449 161 T N -3.887 110.601 114.554 -0.109 0.000 3.060 161 T HA 0.257 4.607 4.350 -0.001 0.000 0.249 161 T C 1.392 176.075 174.700 -0.028 0.000 1.079 161 T CA 1.008 63.059 62.100 -0.082 0.000 1.013 161 T CB 0.144 68.931 68.868 -0.136 0.000 0.975 161 T HN 0.360 nan 8.240 nan 0.000 0.518 162 K N -0.849 119.541 120.400 -0.017 0.000 3.548 162 K HA -0.076 4.244 4.320 -0.001 0.000 0.310 162 K C 0.775 177.393 176.600 0.029 0.000 1.282 162 K CA 1.699 57.991 56.287 0.008 0.000 1.008 162 K CB -2.739 29.765 32.500 0.007 0.000 1.265 162 K HN 1.680 nan 8.250 nan 0.000 0.430 163 V N 0.563 120.501 119.914 0.040 0.000 2.973 163 V HA 0.710 4.829 4.120 -0.001 0.000 0.314 163 V C 0.649 176.813 176.094 0.117 0.000 1.066 163 V CA -0.477 61.867 62.300 0.074 0.000 1.021 163 V CB 1.111 32.986 31.823 0.088 0.000 1.076 163 V HN 0.442 nan 8.190 nan 0.000 0.462 164 K N 2.075 122.542 120.400 0.112 0.000 2.090 164 K HA 0.791 5.110 4.320 -0.001 0.000 0.249 164 K C -1.055 175.691 176.600 0.243 0.000 0.995 164 K CA -0.083 56.266 56.287 0.103 0.000 0.914 164 K CB 1.513 34.002 32.500 -0.017 0.000 1.057 164 K HN 0.767 nan 8.250 nan 0.000 0.462 165 F N -2.292 117.710 119.950 0.086 0.000 2.613 165 F HA 0.611 5.138 4.527 -0.001 0.000 0.310 165 F C -1.358 174.486 175.800 0.074 0.000 1.085 165 F CA -1.255 56.814 58.000 0.115 0.000 0.945 165 F CB 0.920 40.060 39.000 0.233 0.000 1.298 165 F HN 0.085 nan 8.300 nan 0.000 0.455 166 V N 3.238 123.267 119.914 0.192 0.000 2.604 166 V HA 0.501 4.621 4.120 -0.001 0.000 0.305 166 V C -0.351 175.856 176.094 0.188 0.000 1.043 166 V CA -0.771 61.583 62.300 0.090 0.000 0.888 166 V CB 1.841 33.717 31.823 0.088 0.000 0.995 166 V HN 0.754 nan 8.190 nan 0.000 0.429 167 I N 4.374 125.026 120.570 0.136 0.000 2.354 167 I HA 0.426 4.595 4.170 -0.001 0.000 0.286 167 I C -0.668 175.493 176.117 0.074 0.000 1.007 167 I CA -0.675 60.698 61.300 0.122 0.000 1.167 167 I CB 1.781 39.844 38.000 0.105 0.000 1.320 167 I HN 0.291 nan 8.210 nan 0.000 0.458 168 V N 5.257 125.214 119.914 0.072 0.000 2.347 168 V HA 0.570 4.689 4.120 -0.001 0.000 0.280 168 V C -0.004 176.082 176.094 -0.013 0.000 1.021 168 V CA -0.187 62.126 62.300 0.022 0.000 0.847 168 V CB 1.277 33.151 31.823 0.084 0.000 0.990 168 V HN 0.801 nan 8.190 nan 0.000 0.444 169 S N 4.651 120.312 115.700 -0.064 0.000 2.543 169 S HA 0.320 4.790 4.470 -0.001 0.000 0.274 169 S C 0.167 174.742 174.600 -0.042 0.000 1.149 169 S CA -0.660 57.518 58.200 -0.037 0.000 0.866 169 S CB 1.308 64.433 63.200 -0.125 0.000 1.111 169 S HN 0.847 nan 8.310 nan 0.000 0.457 170 W N 4.428 125.681 121.300 -0.078 0.000 2.611 170 W HA 0.057 4.716 4.660 -0.001 0.000 0.251 170 W C 0.726 177.209 176.519 -0.061 0.000 1.265 170 W CA 0.396 57.696 57.345 -0.076 0.000 1.295 170 W CB -0.607 28.822 29.460 -0.052 0.000 1.129 170 W HN 0.670 nan 8.180 nan 0.000 0.630 171 R N 0.814 120.866 120.500 -0.746 0.000 2.299 171 R HA 0.031 4.370 4.340 -0.001 0.000 0.197 171 R C 1.122 177.215 176.300 -0.344 0.000 0.971 171 R CA 0.773 56.435 56.100 -0.729 0.000 1.030 171 R CB -0.298 29.537 30.300 -0.776 0.000 0.932 171 R HN 0.361 nan 8.270 nan 0.000 0.477 172 N N -0.065 118.492 118.700 -0.238 0.000 2.373 172 N HA 0.005 4.745 4.740 -0.001 0.000 0.181 172 N C -0.504 174.937 175.510 -0.115 0.000 1.082 172 N CA -0.235 52.722 53.050 -0.154 0.000 0.885 172 N CB 0.311 38.721 38.487 -0.129 0.000 0.977 172 N HN -0.093 nan 8.380 nan 0.000 0.462 173 L N 2.636 123.795 121.223 -0.106 0.000 2.562 173 L HA 0.118 4.457 4.340 -0.001 0.000 0.271 173 L C -1.963 174.870 176.870 -0.062 0.000 1.167 173 L CA -1.570 53.226 54.840 -0.074 0.000 0.917 173 L CB -0.343 41.698 42.059 -0.030 0.000 1.187 173 L HN -0.068 nan 8.230 nan 0.000 0.482 174 P HA 0.083 nan 4.420 nan 0.000 0.267 174 P C 0.595 177.888 177.300 -0.012 0.000 1.200 174 P CA 0.057 63.137 63.100 -0.034 0.000 0.772 174 P CB 0.567 32.243 31.700 -0.041 0.000 0.855 175 S N -0.037 115.666 115.700 0.004 0.000 2.383 175 S HA -0.018 4.451 4.470 -0.001 0.000 0.229 175 S C 0.794 175.418 174.600 0.040 0.000 1.030 175 S CA 0.920 59.134 58.200 0.023 0.000 1.002 175 S CB -0.124 63.094 63.200 0.031 0.000 0.829 175 S HN 0.331 nan 8.310 nan 0.000 0.467 176 V N 1.220 121.164 119.914 0.051 0.000 2.808 176 V HA 0.534 4.653 4.120 -0.001 0.000 0.308 176 V C -0.514 175.627 176.094 0.078 0.000 1.099 176 V CA -0.914 61.439 62.300 0.088 0.000 0.920 176 V CB 2.181 34.090 31.823 0.145 0.000 1.014 176 V HN 0.321 nan 8.190 nan 0.000 0.425 177 S N 4.902 120.656 115.700 0.090 0.000 2.537 177 S HA 0.881 5.351 4.470 -0.001 0.000 0.301 177 S C -0.936 173.766 174.600 0.170 0.000 1.092 177 S CA -0.606 57.642 58.200 0.081 0.000 1.048 177 S CB 1.573 64.796 63.200 0.038 0.000 1.053 177 S HN 0.553 nan 8.310 nan 0.000 0.501 178 I N 2.597 123.258 120.570 0.151 0.000 2.499 178 I HA 0.399 4.569 4.170 -0.001 0.000 0.288 178 I C -0.667 175.561 176.117 0.186 0.000 1.048 178 I CA -0.592 60.825 61.300 0.196 0.000 1.062 178 I CB 2.067 40.151 38.000 0.140 0.000 1.238 178 I HN 0.656 nan 8.210 nan 0.000 0.426 179 N N 4.743 123.591 118.700 0.247 0.000 2.746 179 N HA 0.157 4.897 4.740 -0.001 0.000 0.250 179 N C -1.416 174.236 175.510 0.236 0.000 1.146 179 N CA -0.378 52.811 53.050 0.233 0.000 0.828 179 N CB 1.440 40.083 38.487 0.260 0.000 1.158 179 N HN 0.538 nan 8.380 nan 0.000 0.519 180 D N 2.583 123.079 120.400 0.160 0.000 2.412 180 D HA 0.223 4.862 4.640 -0.001 0.000 0.224 180 D C -1.390 174.959 176.300 0.082 0.000 1.093 180 D CA -2.084 51.991 54.000 0.125 0.000 0.850 180 D CB 1.679 42.534 40.800 0.092 0.000 1.046 180 D HN 0.212 nan 8.370 nan 0.000 0.507 181 P HA -0.137 nan 4.420 nan 0.000 0.222 181 P C 1.575 178.874 177.300 -0.002 0.000 1.147 181 P CA 0.161 63.256 63.100 -0.009 0.000 0.790 181 P CB 0.573 32.222 31.700 -0.084 0.000 0.780 182 L N -1.237 119.997 121.223 0.018 0.000 2.191 182 L HA -0.097 4.243 4.340 -0.001 0.000 0.212 182 L C 2.080 178.964 176.870 0.025 0.000 1.103 182 L CA 1.458 56.309 54.840 0.018 0.000 0.769 182 L CB -1.604 40.473 42.059 0.030 0.000 0.908 182 L HN -0.052 nan 8.230 nan 0.000 0.438 183 L N -1.500 119.746 121.223 0.038 0.000 2.612 183 L HA 0.068 4.407 4.340 -0.001 0.000 0.230 183 L C 1.579 178.470 176.870 0.035 0.000 1.140 183 L CA 0.961 55.827 54.840 0.043 0.000 0.896 183 L CB -0.435 41.661 42.059 0.063 0.000 1.065 183 L HN 0.262 nan 8.230 nan 0.000 0.447 184 M N -2.466 117.148 119.600 0.022 0.000 2.306 184 M HA 0.196 4.675 4.480 -0.001 0.000 0.292 184 M C 1.526 177.828 176.300 0.004 0.000 1.018 184 M CA 0.214 55.524 55.300 0.017 0.000 1.007 184 M CB 0.547 33.155 32.600 0.014 0.000 1.510 184 M HN 0.053 nan 8.290 nan 0.000 0.537 185 I N 0.595 121.164 120.570 -0.000 0.000 2.493 185 I HA -0.105 4.064 4.170 -0.001 0.000 0.254 185 I C 2.338 178.453 176.117 -0.003 0.000 1.160 185 I CA 1.251 62.547 61.300 -0.007 0.000 1.445 185 I CB -0.447 37.548 38.000 -0.008 0.000 1.086 185 I HN 0.387 nan 8.210 nan 0.000 0.433 186 G N 1.009 109.810 108.800 0.002 0.000 2.650 186 G HA2 -0.078 3.881 3.960 -0.001 0.000 0.214 186 G HA3 -0.078 3.881 3.960 -0.001 0.000 0.214 186 G C 0.691 175.593 174.900 0.003 0.000 1.136 186 G CA -0.200 44.902 45.100 0.002 0.000 0.789 186 G HN 0.279 nan 8.290 nan 0.000 0.536 187 K N 1.786 122.189 120.400 0.005 0.000 2.436 187 K HA 0.151 4.471 4.320 -0.001 0.000 0.282 187 K C -2.336 174.266 176.600 0.004 0.000 1.044 187 K CA -1.151 55.140 56.287 0.007 0.000 1.028 187 K CB 0.586 33.093 32.500 0.011 0.000 0.919 187 K HN 0.070 nan 8.250 nan 0.000 0.474 188 P HA -0.071 nan 4.420 nan 0.000 0.269 188 P C 0.386 177.687 177.300 0.002 0.000 1.215 188 P CA 0.029 63.131 63.100 0.002 0.000 0.780 188 P CB 0.709 32.411 31.700 0.003 0.000 0.898 189 A N 2.858 125.678 122.820 -0.001 0.000 1.903 189 A HA -0.265 4.054 4.320 -0.001 0.000 0.219 189 A C 2.160 179.743 177.584 -0.001 0.000 1.191 189 A CA 2.621 54.657 52.037 -0.002 0.000 0.638 189 A CB -1.787 17.211 19.000 -0.003 0.000 0.823 189 A HN 0.576 nan 8.150 nan 0.000 0.451 190 A N -0.804 122.016 122.820 -0.000 0.000 1.933 190 A HA -0.055 4.265 4.320 -0.001 0.000 0.218 190 A C 2.196 179.782 177.584 0.003 0.000 1.175 190 A CA 1.547 53.584 52.037 -0.001 0.000 0.628 190 A CB -0.517 18.483 19.000 -0.000 0.000 0.814 190 A HN 0.546 nan 8.150 nan 0.000 0.444 191 L N 0.100 121.327 121.223 0.008 0.000 2.093 191 L HA -0.120 4.219 4.340 -0.001 0.000 0.208 191 L C 2.813 179.692 176.870 0.016 0.000 1.085 191 L CA 2.453 57.302 54.840 0.015 0.000 0.755 191 L CB -0.782 41.287 42.059 0.017 0.000 0.904 191 L HN 0.631 nan 8.230 nan 0.000 0.435 192 T N -2.119 112.442 114.554 0.011 0.000 2.951 192 T HA -0.048 4.301 4.350 -0.001 0.000 0.268 192 T C 1.818 176.522 174.700 0.007 0.000 1.073 192 T CA 1.018 63.124 62.100 0.011 0.000 1.134 192 T CB -0.100 68.770 68.868 0.005 0.000 0.884 192 T HN 0.371 nan 8.240 nan 0.000 0.479 193 A N 1.266 124.086 122.820 0.001 0.000 1.897 193 A HA 0.482 4.801 4.320 -0.001 0.000 0.215 193 A C 2.818 180.396 177.584 -0.010 0.000 1.181 193 A CA 1.543 53.577 52.037 -0.006 0.000 0.620 193 A CB -1.338 17.656 19.000 -0.010 0.000 0.821 193 A HN 0.743 nan 8.150 nan 0.000 0.443 194 A N -0.076 122.741 122.820 -0.005 0.000 1.898 194 A HA -0.098 4.221 4.320 -0.001 0.000 0.216 194 A C 2.438 180.022 177.584 -0.000 0.000 1.181 194 A CA 2.519 54.551 52.037 -0.009 0.000 0.620 194 A CB -1.349 17.654 19.000 0.005 0.000 0.819 194 A HN 0.721 nan 8.150 nan 0.000 0.442 195 T N -2.933 111.634 114.554 0.023 0.000 2.904 195 T HA 0.092 4.442 4.350 -0.001 0.000 0.267 195 T C 1.872 176.591 174.700 0.032 0.000 1.059 195 T CA 1.400 63.528 62.100 0.046 0.000 1.137 195 T CB -0.688 68.219 68.868 0.064 0.000 0.879 195 T HN 0.380 nan 8.240 nan 0.000 0.467 196 G N 1.629 110.439 108.800 0.016 0.000 2.404 196 G HA2 -0.083 3.876 3.960 -0.001 0.000 0.215 196 G HA3 -0.083 3.876 3.960 -0.001 0.000 0.215 196 G C 1.613 176.504 174.900 -0.015 0.000 1.174 196 G CA 0.805 45.911 45.100 0.010 0.000 0.780 196 G HN 0.334 nan 8.290 nan 0.000 0.537 197 M N 0.867 120.446 119.600 -0.036 0.000 2.229 197 M HA 0.010 4.489 4.480 -0.001 0.000 0.264 197 M C 1.962 178.188 176.300 -0.123 0.000 1.063 197 M CA 0.919 56.178 55.300 -0.068 0.000 1.114 197 M CB -0.810 31.747 32.600 -0.072 0.000 1.387 197 M HN 0.190 nan 8.290 nan 0.000 0.420 198 D N 0.625 120.944 120.400 -0.134 0.000 2.117 198 D HA -0.076 4.563 4.640 -0.001 0.000 0.197 198 D C 1.897 177.954 176.300 -0.405 0.000 0.987 198 D CA 1.749 55.596 54.000 -0.255 0.000 0.829 198 D CB 0.162 40.915 40.800 -0.078 0.000 0.961 198 D HN 0.260 nan 8.370 nan 0.000 0.460 199 A N 0.577 123.322 122.820 -0.126 0.000 1.898 199 A HA -0.068 4.251 4.320 -0.001 0.000 0.216 199 A C 2.437 180.034 177.584 0.022 0.000 1.181 199 A CA 0.855 52.915 52.037 0.038 0.000 0.620 199 A CB -0.819 18.251 19.000 0.117 0.000 0.819 199 A HN 0.393 nan 8.150 nan 0.000 0.442 200 L N -0.265 120.945 121.223 -0.021 0.000 1.989 200 L HA -0.190 4.149 4.340 -0.001 0.000 0.211 200 L C 2.652 179.514 176.870 -0.012 0.000 1.071 200 L CA 2.429 57.263 54.840 -0.010 0.000 0.749 200 L CB -0.890 41.154 42.059 -0.024 0.000 0.890 200 L HN 0.426 nan 8.230 nan 0.000 0.431 201 T N -1.621 112.891 114.554 -0.071 0.000 2.684 201 T HA -0.266 4.083 4.350 -0.001 0.000 0.267 201 T C 1.560 176.289 174.700 0.049 0.000 1.036 201 T CA 1.800 63.877 62.100 -0.038 0.000 1.148 201 T CB -0.614 68.183 68.868 -0.118 0.000 0.863 201 T HN 0.553 nan 8.240 nan 0.000 0.436 202 H N 0.765 119.865 119.070 0.051 0.000 2.353 202 H HA -0.006 4.550 4.556 -0.001 0.000 0.298 202 H C 2.569 177.942 175.328 0.074 0.000 1.103 202 H CA 0.972 56.987 56.048 -0.056 0.000 1.293 202 H CB -0.136 29.588 29.762 -0.062 0.000 1.372 202 H HN 0.407 nan 8.280 nan 0.000 0.501 203 A N 0.636 123.575 122.820 0.197 0.000 1.872 203 A HA -0.119 4.201 4.320 -0.001 0.000 0.214 203 A C 2.591 180.237 177.584 0.104 0.000 1.187 203 A CA 1.493 53.613 52.037 0.138 0.000 0.614 203 A CB -0.905 18.140 19.000 0.074 0.000 0.826 203 A HN 0.347 nan 8.150 nan 0.000 0.442 204 V N -0.919 119.036 119.914 0.068 0.000 2.453 204 V HA -0.166 3.953 4.120 -0.001 0.000 0.247 204 V C 1.856 177.986 176.094 0.060 0.000 1.048 204 V CA 2.479 64.807 62.300 0.047 0.000 1.049 204 V CB -0.707 31.118 31.823 0.004 0.000 0.672 204 V HN 0.599 nan 8.190 nan 0.000 0.457 205 E N 0.964 121.213 120.200 0.082 0.000 2.072 205 E HA -0.096 4.253 4.350 -0.001 0.000 0.191 205 E C 2.419 179.069 176.600 0.084 0.000 0.985 205 E CA 1.344 57.792 56.400 0.080 0.000 0.801 205 E CB -0.384 29.377 29.700 0.103 0.000 0.750 205 E HN 0.739 nan 8.360 nan 0.000 0.452 206 A N 0.820 123.720 122.820 0.133 0.000 1.933 206 A HA -0.214 4.105 4.320 -0.001 0.000 0.218 206 A C 2.005 179.664 177.584 0.125 0.000 1.175 206 A CA 1.250 53.377 52.037 0.150 0.000 0.628 206 A CB -0.665 18.463 19.000 0.214 0.000 0.814 206 A HN 0.344 nan 8.150 nan 0.000 0.444 207 Y N 1.035 121.319 120.300 -0.026 0.000 2.200 207 Y HA -0.091 4.459 4.550 -0.001 0.000 0.290 207 Y C 1.809 177.644 175.900 -0.109 0.000 1.137 207 Y CA 1.455 59.508 58.100 -0.077 0.000 1.163 207 Y CB -0.109 38.285 38.460 -0.111 0.000 0.988 207 Y HN 0.439 nan 8.280 nan 0.000 0.518 208 I N -1.978 118.486 120.570 -0.177 0.000 3.875 208 I HA 0.244 4.413 4.170 -0.001 0.000 0.329 208 I C 0.860 176.892 176.117 -0.142 0.000 1.295 208 I CA -0.064 61.081 61.300 -0.259 0.000 1.129 208 I CB -0.313 37.531 38.000 -0.260 0.000 1.008 208 I HN 0.011 nan 8.210 nan 0.000 0.413 209 S N 1.609 117.257 115.700 -0.087 0.000 2.579 209 S HA 0.124 4.593 4.470 -0.001 0.000 0.275 209 S C 1.255 175.816 174.600 -0.065 0.000 1.345 209 S CA -0.206 57.966 58.200 -0.047 0.000 1.031 209 S CB 0.872 64.078 63.200 0.010 0.000 0.892 209 S HN 0.418 nan 8.310 nan 0.000 0.529 210 K N 1.485 121.847 120.400 -0.064 0.000 2.209 210 K HA -0.072 4.248 4.320 -0.001 0.000 0.204 210 K C 0.389 176.996 176.600 0.012 0.000 1.048 210 K CA 1.249 57.499 56.287 -0.062 0.000 0.940 210 K CB -0.113 32.312 32.500 -0.125 0.000 0.729 210 K HN 0.584 nan 8.250 nan 0.000 0.451 211 D N 0.505 120.932 120.400 0.045 0.000 2.328 211 D HA 0.075 4.715 4.640 -0.001 0.000 0.221 211 D C 0.098 176.436 176.300 0.064 0.000 1.072 211 D CA 0.091 54.185 54.000 0.158 0.000 0.850 211 D CB 0.151 41.052 40.800 0.168 0.000 0.922 211 D HN 0.106 nan 8.370 nan 0.000 0.516 212 A N 1.728 124.526 122.820 -0.036 0.000 2.462 212 A HA 0.355 4.674 4.320 -0.001 0.000 0.243 212 A C 0.705 178.118 177.584 -0.286 0.000 1.076 212 A CA -0.198 51.760 52.037 -0.132 0.000 0.773 212 A CB 0.289 19.203 19.000 -0.144 0.000 1.010 212 A HN 0.320 nan 8.150 nan 0.000 0.493 213 N N 1.185 119.665 118.700 -0.367 0.000 2.732 213 N HA 0.365 5.104 4.740 -0.001 0.000 0.259 213 N C -2.894 172.462 175.510 -0.257 0.000 1.402 213 N CA -1.705 51.062 53.050 -0.471 0.000 0.829 213 N CB 1.220 39.077 38.487 -1.051 0.000 1.495 213 N HN 0.086 nan 8.380 nan 0.000 0.511 214 P HA -0.106 nan 4.420 nan 0.000 0.217 214 P C 1.521 178.745 177.300 -0.126 0.000 1.148 214 P CA 0.845 63.874 63.100 -0.118 0.000 0.828 214 P CB 0.299 31.939 31.700 -0.100 0.000 0.783 215 V N -1.159 118.641 119.914 -0.190 0.000 2.323 215 V HA -0.189 3.930 4.120 -0.001 0.000 0.244 215 V C 2.437 178.434 176.094 -0.162 0.000 1.041 215 V CA 2.335 64.498 62.300 -0.230 0.000 1.025 215 V CB -1.671 29.942 31.823 -0.351 0.000 0.656 215 V HN 0.153 nan 8.190 nan 0.000 0.451 216 T N -0.272 114.221 114.554 -0.102 0.000 2.708 216 T HA -0.199 4.151 4.350 -0.001 0.000 0.266 216 T C 1.668 176.396 174.700 0.045 0.000 1.037 216 T CA 1.819 63.935 62.100 0.026 0.000 1.146 216 T CB -0.388 68.486 68.868 0.009 0.000 0.865 216 T HN 0.479 nan 8.240 nan 0.000 0.435 217 D N 1.166 121.589 120.400 0.038 0.000 2.104 217 D HA -0.071 4.568 4.640 -0.001 0.000 0.194 217 D C 2.315 178.641 176.300 0.043 0.000 0.994 217 D CA 1.270 55.359 54.000 0.148 0.000 0.830 217 D CB -0.660 40.267 40.800 0.212 0.000 0.959 217 D HN 0.405 nan 8.370 nan 0.000 0.452 218 A N 1.158 123.974 122.820 -0.007 0.000 1.896 218 A HA -0.248 4.071 4.320 -0.001 0.000 0.220 218 A C 2.344 179.906 177.584 -0.037 0.000 1.206 218 A CA 3.198 55.212 52.037 -0.038 0.000 0.647 218 A CB -1.013 17.952 19.000 -0.058 0.000 0.828 218 A HN 0.293 nan 8.150 nan 0.000 0.455 219 A N -0.876 121.941 122.820 -0.005 0.000 1.897 219 A HA 0.264 4.583 4.320 -0.001 0.000 0.215 219 A C 2.517 180.101 177.584 -0.000 0.000 1.181 219 A CA 1.995 54.037 52.037 0.009 0.000 0.620 219 A CB -0.987 18.049 19.000 0.060 0.000 0.821 219 A HN 1.168 nan 8.150 nan 0.000 0.443 220 A N -0.438 122.389 122.820 0.011 0.000 1.898 220 A HA -0.092 4.227 4.320 -0.001 0.000 0.216 220 A C 2.253 179.747 177.584 -0.151 0.000 1.181 220 A CA 1.766 53.797 52.037 -0.011 0.000 0.620 220 A CB -0.542 18.501 19.000 0.072 0.000 0.819 220 A HN 0.522 nan 8.150 nan 0.000 0.442 221 M N -1.401 118.052 119.600 -0.245 0.000 2.067 221 M HA -0.227 4.252 4.480 -0.001 0.000 0.260 221 M C 2.506 178.688 176.300 -0.196 0.000 1.069 221 M CA 2.198 57.292 55.300 -0.344 0.000 1.117 221 M CB -0.366 32.046 32.600 -0.313 0.000 1.334 221 M HN 0.543 nan 8.290 nan 0.000 0.407 222 Q N 0.461 120.185 119.800 -0.127 0.000 2.124 222 Q HA -0.106 4.233 4.340 -0.001 0.000 0.202 222 Q C 1.887 177.847 176.000 -0.067 0.000 0.977 222 Q CA 2.144 57.892 55.803 -0.092 0.000 0.850 222 Q CB -0.261 28.432 28.738 -0.075 0.000 0.901 222 Q HN 0.487 nan 8.270 nan 0.000 0.429 223 A N -0.011 122.780 122.820 -0.048 0.000 1.933 223 A HA -0.124 4.196 4.320 -0.001 0.000 0.218 223 A C 2.061 179.632 177.584 -0.022 0.000 1.175 223 A CA 1.381 53.413 52.037 -0.009 0.000 0.628 223 A CB -0.621 18.397 19.000 0.029 0.000 0.814 223 A HN 0.484 nan 8.150 nan 0.000 0.444 224 I N -1.204 119.327 120.570 -0.065 0.000 2.202 224 I HA -0.227 3.943 4.170 -0.001 0.000 0.242 224 I C 2.667 178.746 176.117 -0.063 0.000 1.091 224 I CA 1.598 62.854 61.300 -0.073 0.000 1.368 224 I CB -0.248 37.673 38.000 -0.132 0.000 1.058 224 I HN 0.327 nan 8.210 nan 0.000 0.410 225 R N 1.065 121.517 120.500 -0.081 0.000 2.080 225 R HA -0.174 4.165 4.340 -0.001 0.000 0.236 225 R C 2.361 178.632 176.300 -0.049 0.000 1.137 225 R CA 1.616 57.675 56.100 -0.070 0.000 0.943 225 R CB -0.343 29.906 30.300 -0.085 0.000 0.846 225 R HN 0.258 nan 8.270 nan 0.000 0.431 226 L N 0.305 121.502 121.223 -0.043 0.000 2.013 226 L HA -0.262 4.078 4.340 -0.001 0.000 0.212 226 L C 2.464 179.348 176.870 0.023 0.000 1.073 226 L CA 1.581 56.412 54.840 -0.015 0.000 0.753 226 L CB -0.431 41.639 42.059 0.019 0.000 0.890 226 L HN 0.331 nan 8.230 nan 0.000 0.432 227 I N -0.410 120.169 120.570 0.016 0.000 2.179 227 I HA -0.270 3.899 4.170 -0.001 0.000 0.242 227 I C 2.768 178.892 176.117 0.012 0.000 1.088 227 I CA 1.162 62.474 61.300 0.020 0.000 1.357 227 I CB -0.450 37.558 38.000 0.013 0.000 1.051 227 I HN 0.198 nan 8.210 nan 0.000 0.409 228 A N 0.556 123.375 122.820 -0.002 0.000 1.978 228 A HA -0.196 4.123 4.320 -0.001 0.000 0.220 228 A C 2.323 179.910 177.584 0.005 0.000 1.170 228 A CA 1.610 53.645 52.037 -0.005 0.000 0.636 228 A CB -0.504 18.487 19.000 -0.016 0.000 0.810 228 A HN 0.354 nan 8.150 nan 0.000 0.448 229 R N -1.261 119.246 120.500 0.012 0.000 2.280 229 R HA 0.161 4.501 4.340 -0.001 0.000 0.195 229 R C 0.896 177.232 176.300 0.061 0.000 0.935 229 R CA 0.659 56.775 56.100 0.027 0.000 1.033 229 R CB 0.154 30.461 30.300 0.011 0.000 0.964 229 R HN 0.528 nan 8.270 nan 0.000 0.489 230 N N -0.927 117.813 118.700 0.067 0.000 2.218 230 N HA -0.027 4.712 4.740 -0.001 0.000 0.224 230 N C 1.079 176.615 175.510 0.043 0.000 1.248 230 N CA 0.046 53.147 53.050 0.085 0.000 0.875 230 N CB 0.462 39.044 38.487 0.157 0.000 1.165 230 N HN 0.004 nan 8.380 nan 0.000 0.485 231 L N 2.692 123.932 121.223 0.030 0.000 1.994 231 L HA -0.005 4.334 4.340 -0.001 0.000 0.208 231 L C 2.292 179.167 176.870 0.008 0.000 1.071 231 L CA 1.765 56.614 54.840 0.015 0.000 0.745 231 L CB -0.562 41.502 42.059 0.009 0.000 0.892 231 L HN -0.042 nan 8.230 nan 0.000 0.431 232 R N -0.991 119.514 120.500 0.007 0.000 2.119 232 R HA -0.259 4.080 4.340 -0.001 0.000 0.246 232 R C 2.225 178.527 176.300 0.004 0.000 1.146 232 R CA 2.132 58.234 56.100 0.004 0.000 0.962 232 R CB -0.300 30.002 30.300 0.004 0.000 0.863 232 R HN 0.501 nan 8.270 nan 0.000 0.442 233 Q N -0.620 119.186 119.800 0.009 0.000 2.123 233 Q HA -0.026 4.313 4.340 -0.001 0.000 0.199 233 Q C 2.044 178.041 176.000 -0.005 0.000 0.966 233 Q CA 1.609 57.415 55.803 0.005 0.000 0.845 233 Q CB -0.082 28.664 28.738 0.013 0.000 0.907 233 Q HN 0.371 nan 8.270 nan 0.000 0.439 234 A N 0.304 123.120 122.820 -0.006 0.000 1.930 234 A HA -0.131 4.188 4.320 -0.001 0.000 0.217 234 A C 2.252 179.830 177.584 -0.011 0.000 1.175 234 A CA 1.584 53.612 52.037 -0.015 0.000 0.627 234 A CB -0.956 18.035 19.000 -0.015 0.000 0.815 234 A HN 0.333 nan 8.150 nan 0.000 0.443 235 V N -1.911 118.000 119.914 -0.006 0.000 2.453 235 V HA 0.032 4.151 4.120 -0.001 0.000 0.247 235 V C 2.445 178.535 176.094 -0.006 0.000 1.048 235 V CA 1.938 64.235 62.300 -0.005 0.000 1.049 235 V CB -1.008 30.812 31.823 -0.005 0.000 0.672 235 V HN 0.515 nan 8.190 nan 0.000 0.457 236 A N 0.276 123.093 122.820 -0.005 0.000 1.902 236 A HA 0.121 4.441 4.320 -0.001 0.000 0.217 236 A C 1.329 178.910 177.584 -0.006 0.000 1.181 236 A CA 2.013 54.047 52.037 -0.005 0.000 0.623 236 A CB -0.379 18.619 19.000 -0.003 0.000 0.818 236 A HN 0.765 nan 8.150 nan 0.000 0.443 237 L N -1.289 119.928 121.223 -0.009 0.000 2.529 237 L HA 0.585 4.925 4.340 -0.001 0.000 0.260 237 L C 1.019 177.879 176.870 -0.016 0.000 0.997 237 L CA 0.365 55.198 54.840 -0.011 0.000 0.885 237 L CB 0.823 42.875 42.059 -0.012 0.000 1.185 237 L HN 0.144 nan 8.230 nan 0.000 0.442 238 G N 1.387 110.179 108.800 -0.014 0.000 2.499 238 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.221 238 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.221 238 G C 1.082 175.969 174.900 -0.022 0.000 1.109 238 G CA 1.024 46.114 45.100 -0.016 0.000 0.749 238 G HN 0.732 nan 8.290 nan 0.000 0.568 239 S N -0.149 115.539 115.700 -0.020 0.000 2.593 239 S HA 0.095 4.565 4.470 -0.001 0.000 0.217 239 S C 0.909 175.491 174.600 -0.031 0.000 0.966 239 S CA -0.368 57.819 58.200 -0.022 0.000 0.914 239 S CB -0.114 63.077 63.200 -0.016 0.000 0.776 239 S HN 0.219 nan 8.310 nan 0.000 0.523 240 N N 2.271 120.949 118.700 -0.037 0.000 2.421 240 N HA 0.133 4.873 4.740 -0.001 0.000 0.260 240 N C 0.722 176.184 175.510 -0.081 0.000 1.173 240 N CA -0.092 52.928 53.050 -0.050 0.000 0.960 240 N CB 0.197 38.658 38.487 -0.043 0.000 1.273 240 N HN 0.413 nan 8.380 nan 0.000 0.497 241 L N 3.080 124.253 121.223 -0.083 0.000 1.989 241 L HA -0.243 4.097 4.340 -0.001 0.000 0.211 241 L C 2.371 179.119 176.870 -0.203 0.000 1.071 241 L CA 1.523 56.296 54.840 -0.111 0.000 0.749 241 L CB -0.174 41.838 42.059 -0.077 0.000 0.890 241 L HN 0.670 nan 8.230 nan 0.000 0.431 242 Q N -0.431 119.235 119.800 -0.223 0.000 2.029 242 Q HA -0.310 4.030 4.340 -0.001 0.000 0.209 242 Q C 2.096 177.744 176.000 -0.586 0.000 0.999 242 Q CA 2.590 58.139 55.803 -0.424 0.000 0.857 242 Q CB -0.248 28.337 28.738 -0.255 0.000 0.926 242 Q HN 0.615 nan 8.270 nan 0.000 0.415 243 A N 0.259 122.910 122.820 -0.282 0.000 1.902 243 A HA -0.206 4.113 4.320 -0.001 0.000 0.217 243 A C 2.096 179.577 177.584 -0.173 0.000 1.181 243 A CA 1.689 53.627 52.037 -0.164 0.000 0.623 243 A CB -0.544 18.418 19.000 -0.063 0.000 0.818 243 A HN 0.312 nan 8.150 nan 0.000 0.443 244 R N -0.011 120.381 120.500 -0.180 0.000 2.096 244 R HA -0.053 4.287 4.340 -0.001 0.000 0.235 244 R C 2.076 178.231 176.300 -0.242 0.000 1.127 244 R CA 1.668 57.675 56.100 -0.154 0.000 0.968 244 R CB -0.468 29.764 30.300 -0.113 0.000 0.861 244 R HN 0.741 nan 8.270 nan 0.000 0.440 245 E N -1.122 118.853 120.200 -0.375 0.000 2.023 245 E HA -0.225 4.124 4.350 -0.001 0.000 0.196 245 E C 1.755 177.910 176.600 -0.742 0.000 1.003 245 E CA 1.606 57.645 56.400 -0.602 0.000 0.809 245 E CB -0.226 29.128 29.700 -0.577 0.000 0.755 245 E HN 0.338 nan 8.360 nan 0.000 0.449 246 Y N -0.255 119.840 120.300 -0.343 0.000 2.242 246 Y HA -0.154 4.396 4.550 -0.001 0.000 0.291 246 Y C 2.261 178.078 175.900 -0.138 0.000 1.137 246 Y CA 0.619 58.615 58.100 -0.174 0.000 1.181 246 Y CB -0.515 37.936 38.460 -0.014 0.000 0.989 246 Y HN 0.097 nan 8.280 nan 0.000 0.527 247 M N -0.178 119.419 119.600 -0.004 0.000 2.108 247 M HA -0.163 4.316 4.480 -0.001 0.000 0.261 247 M C 2.413 178.701 176.300 -0.021 0.000 1.066 247 M CA 1.620 56.919 55.300 -0.001 0.000 1.107 247 M CB -1.534 31.057 32.600 -0.014 0.000 1.356 247 M HN 0.294 nan 8.290 nan 0.000 0.406 248 A N -0.842 121.905 122.820 -0.122 0.000 1.898 248 A HA -0.170 4.150 4.320 -0.001 0.000 0.216 248 A C 1.880 179.465 177.584 0.002 0.000 1.181 248 A CA 1.296 53.282 52.037 -0.085 0.000 0.620 248 A CB -0.903 18.009 19.000 -0.148 0.000 0.819 248 A HN 0.446 nan 8.150 nan 0.000 0.442 249 Y N -0.089 120.208 120.300 -0.005 0.000 2.242 249 Y HA 0.049 4.599 4.550 -0.001 0.000 0.291 249 Y C 2.873 178.733 175.900 -0.067 0.000 1.137 249 Y CA 0.001 58.033 58.100 -0.114 0.000 1.181 249 Y CB -1.277 37.119 38.460 -0.107 0.000 0.989 249 Y HN 0.313 nan 8.280 nan 0.000 0.527 250 A N -0.635 122.264 122.820 0.132 0.000 1.877 250 A HA -0.221 4.099 4.320 -0.001 0.000 0.216 250 A C 2.609 180.251 177.584 0.097 0.000 1.186 250 A CA 2.120 54.211 52.037 0.089 0.000 0.620 250 A CB -1.220 17.826 19.000 0.076 0.000 0.822 250 A HN 0.379 nan 8.150 nan 0.000 0.443 251 S N -0.866 114.897 115.700 0.105 0.000 2.368 251 S HA -0.151 4.319 4.470 -0.001 0.000 0.225 251 S C 1.946 176.630 174.600 0.140 0.000 1.030 251 S CA 1.587 59.874 58.200 0.146 0.000 0.999 251 S CB -0.466 62.816 63.200 0.136 0.000 0.844 251 S HN 0.493 nan 8.310 nan 0.000 0.459 252 L N 1.504 122.779 121.223 0.088 0.000 2.017 252 L HA 0.074 4.414 4.340 -0.001 0.000 0.208 252 L C 2.117 178.998 176.870 0.018 0.000 1.073 252 L CA 1.695 56.559 54.840 0.041 0.000 0.745 252 L CB -0.727 41.327 42.059 -0.007 0.000 0.894 252 L HN 0.378 nan 8.230 nan 0.000 0.432 253 L N -0.615 120.618 121.223 0.017 0.000 2.046 253 L HA -0.167 4.172 4.340 -0.001 0.000 0.208 253 L C 2.685 179.595 176.870 0.067 0.000 1.077 253 L CA 1.241 56.092 54.840 0.018 0.000 0.747 253 L CB -0.918 41.141 42.059 0.000 0.000 0.896 253 L HN 0.368 nan 8.230 nan 0.000 0.432 254 A N 0.196 123.089 122.820 0.122 0.000 1.940 254 A HA -0.168 4.152 4.320 -0.001 0.000 0.219 254 A C 2.370 180.123 177.584 0.281 0.000 1.176 254 A CA 1.890 54.059 52.037 0.220 0.000 0.631 254 A CB -1.264 17.909 19.000 0.288 0.000 0.814 254 A HN 0.470 nan 8.150 nan 0.000 0.446 255 G N -0.628 108.271 108.800 0.165 0.000 2.414 255 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.215 255 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.215 255 G C 1.620 176.333 174.900 -0.312 0.000 1.188 255 G CA 1.093 46.138 45.100 -0.093 0.000 0.783 255 G HN 0.465 nan 8.290 nan 0.000 0.537 256 M N 0.967 120.474 119.600 -0.156 0.000 2.195 256 M HA -0.078 4.402 4.480 -0.001 0.000 0.260 256 M C 2.884 179.122 176.300 -0.105 0.000 1.066 256 M CA 1.355 56.554 55.300 -0.169 0.000 1.089 256 M CB -0.246 32.334 32.600 -0.032 0.000 1.377 256 M HN 0.349 nan 8.290 nan 0.000 0.411 257 A N 0.750 123.568 122.820 -0.002 0.000 1.832 257 A HA -0.126 4.194 4.320 -0.001 0.000 0.214 257 A C 1.921 179.544 177.584 0.066 0.000 1.204 257 A CA 1.429 53.515 52.037 0.081 0.000 0.606 257 A CB -1.006 18.075 19.000 0.136 0.000 0.849 257 A HN 0.622 nan 8.150 nan 0.000 0.445 258 F N 0.688 120.641 119.950 0.005 0.000 2.325 258 F HA -0.020 4.506 4.527 -0.001 0.000 0.299 258 F C 1.635 177.436 175.800 0.003 0.000 1.090 258 F CA 1.196 59.193 58.000 -0.006 0.000 1.392 258 F CB -0.630 38.339 39.000 -0.051 0.000 1.053 258 F HN 0.298 nan 8.300 nan 0.000 0.521 259 N N 0.891 119.144 118.700 -0.746 0.000 2.430 259 N HA -0.217 4.522 4.740 -0.001 0.000 0.186 259 N C 0.571 175.969 175.510 -0.188 0.000 1.032 259 N CA 1.611 54.352 53.050 -0.515 0.000 0.893 259 N CB -0.239 37.898 38.487 -0.582 0.000 0.957 259 N HN 0.596 nan 8.380 nan 0.000 0.442 260 N N -1.106 117.526 118.700 -0.113 0.000 2.360 260 N HA 0.181 4.920 4.740 -0.001 0.000 0.211 260 N C 0.975 176.539 175.510 0.090 0.000 1.147 260 N CA 0.161 53.205 53.050 -0.011 0.000 0.866 260 N CB 0.462 38.937 38.487 -0.020 0.000 1.206 260 N HN 0.093 nan 8.380 nan 0.000 0.478 261 A N 0.314 123.192 122.820 0.097 0.000 2.252 261 A HA 0.266 4.585 4.320 -0.001 0.000 0.213 261 A C 0.030 177.697 177.584 0.140 0.000 1.188 261 A CA -0.088 52.014 52.037 0.109 0.000 0.863 261 A CB 0.072 19.122 19.000 0.082 0.000 0.893 261 A HN 0.176 nan 8.150 nan 0.000 0.495 262 N N -1.852 116.961 118.700 0.189 0.000 6.841 262 N HA -0.152 4.587 4.740 -0.001 0.000 0.420 262 N C -0.369 175.251 175.510 0.183 0.000 0.944 262 N CA 1.267 54.450 53.050 0.222 0.000 1.444 262 N CB -0.815 37.787 38.487 0.193 0.000 0.807 262 N HN 0.265 nan 8.380 nan 0.000 0.332 263 L N -0.885 120.416 121.223 0.129 0.000 2.798 263 L HA 0.867 5.206 4.340 -0.001 0.000 0.230 263 L C 1.632 178.561 176.870 0.098 0.000 1.868 263 L CA 0.037 54.913 54.840 0.061 0.000 2.126 263 L CB 0.525 42.516 42.059 -0.114 0.000 2.569 263 L HN 0.850 nan 8.230 nan 0.000 0.592 264 G N -2.451 106.427 108.800 0.129 0.000 2.896 264 G HA2 0.191 4.151 3.960 -0.001 0.000 0.247 264 G HA3 0.191 4.151 3.960 -0.001 0.000 0.247 264 G C -0.558 174.514 174.900 0.286 0.000 1.187 264 G CA -0.186 45.012 45.100 0.164 0.000 0.837 264 G HN 0.210 nan 8.290 nan 0.000 0.559 265 Y N 0.385 120.717 120.300 0.052 0.000 2.373 265 Y HA 0.021 4.570 4.550 -0.001 0.000 0.293 265 Y C 3.070 178.926 175.900 -0.074 0.000 1.129 265 Y CA 0.723 58.816 58.100 -0.012 0.000 1.226 265 Y CB -0.744 37.694 38.460 -0.036 0.000 1.000 265 Y HN 0.071 nan 8.280 nan 0.000 0.549 266 V N -0.643 119.338 119.914 0.110 0.000 2.255 266 V HA -0.327 3.793 4.120 -0.001 0.000 0.247 266 V C 2.043 178.048 176.094 -0.147 0.000 1.051 266 V CA 2.366 64.645 62.300 -0.035 0.000 1.018 266 V CB -0.853 30.954 31.823 -0.025 0.000 0.641 266 V HN 0.301 nan 8.190 nan 0.000 0.445 267 H N 0.058 119.038 119.070 -0.149 0.000 2.421 267 H HA 0.018 4.574 4.556 -0.001 0.000 0.298 267 H C 2.238 177.282 175.328 -0.474 0.000 1.087 267 H CA 1.541 57.392 56.048 -0.329 0.000 1.330 267 H CB -0.368 29.269 29.762 -0.209 0.000 1.388 267 H HN 0.439 nan 8.280 nan 0.000 0.526 268 A N 0.418 123.198 122.820 -0.068 0.000 1.877 268 A HA -0.201 4.118 4.320 -0.001 0.000 0.216 268 A C 2.246 179.792 177.584 -0.063 0.000 1.186 268 A CA 1.861 53.883 52.037 -0.026 0.000 0.620 268 A CB -0.519 18.485 19.000 0.006 0.000 0.822 268 A HN 0.339 nan 8.150 nan 0.000 0.443 269 M N -0.664 118.858 119.600 -0.130 0.000 2.254 269 M HA -0.010 4.470 4.480 -0.001 0.000 0.265 269 M C 2.434 178.757 176.300 0.038 0.000 1.066 269 M CA 1.070 56.317 55.300 -0.089 0.000 1.123 269 M CB -0.284 32.059 32.600 -0.429 0.000 1.388 269 M HN 0.456 nan 8.290 nan 0.000 0.425 270 A N -0.086 122.667 122.820 -0.112 0.000 1.898 270 A HA -0.178 4.141 4.320 -0.001 0.000 0.216 270 A C 1.673 179.284 177.584 0.045 0.000 1.181 270 A CA 1.576 53.545 52.037 -0.113 0.000 0.620 270 A CB -1.255 17.515 19.000 -0.385 0.000 0.819 270 A HN 0.557 nan 8.150 nan 0.000 0.442 271 H N -0.779 118.350 119.070 0.099 0.000 2.422 271 H HA -0.138 4.418 4.556 -0.001 0.000 0.298 271 H C 2.250 177.645 175.328 0.111 0.000 1.098 271 H CA 1.136 57.263 56.048 0.132 0.000 1.315 271 H CB 0.154 29.994 29.762 0.130 0.000 1.382 271 H HN 0.427 nan 8.280 nan 0.000 0.523 272 Q N 0.679 120.617 119.800 0.229 0.000 2.083 272 Q HA -0.068 4.271 4.340 -0.001 0.000 0.198 272 Q C 2.559 178.645 176.000 0.145 0.000 0.969 272 Q CA 0.788 56.695 55.803 0.172 0.000 0.838 272 Q CB -0.387 28.467 28.738 0.194 0.000 0.900 272 Q HN 0.514 nan 8.270 nan 0.000 0.436 273 L N -0.107 121.243 121.223 0.211 0.000 2.046 273 L HA -0.122 4.218 4.340 -0.001 0.000 0.208 273 L C 2.269 179.257 176.870 0.196 0.000 1.077 273 L CA 1.345 56.335 54.840 0.250 0.000 0.747 273 L CB -0.830 41.403 42.059 0.290 0.000 0.896 273 L HN 0.292 nan 8.230 nan 0.000 0.432 274 G N -0.716 108.190 108.800 0.176 0.000 2.471 274 G HA2 -0.121 3.838 3.960 -0.001 0.000 0.219 274 G HA3 -0.121 3.838 3.960 -0.001 0.000 0.219 274 G C 1.545 176.507 174.900 0.104 0.000 1.125 274 G CA 0.645 45.839 45.100 0.158 0.000 0.775 274 G HN 0.488 nan 8.290 nan 0.000 0.548 275 G N 0.544 109.394 108.800 0.084 0.000 2.394 275 G HA2 -0.047 3.912 3.960 -0.001 0.000 0.215 275 G HA3 -0.047 3.912 3.960 -0.001 0.000 0.215 275 G C 1.681 176.557 174.900 -0.039 0.000 1.165 275 G CA 0.414 45.539 45.100 0.042 0.000 0.784 275 G HN 0.400 nan 8.290 nan 0.000 0.535 276 L N -1.465 119.656 121.223 -0.170 0.000 2.253 276 L HA 0.220 4.559 4.340 -0.001 0.000 0.205 276 L C 1.482 178.049 176.870 -0.504 0.000 1.078 276 L CA 0.562 55.131 54.840 -0.451 0.000 0.805 276 L CB 0.297 41.863 42.059 -0.822 0.000 0.963 276 L HN 0.268 nan 8.230 nan 0.000 0.459 277 Y N -1.174 119.159 120.300 0.055 0.000 2.641 277 Y HA 0.090 4.640 4.550 -0.001 0.000 0.248 277 Y C 0.363 176.290 175.900 0.045 0.000 1.170 277 Y CA -1.463 56.663 58.100 0.042 0.000 1.201 277 Y CB -0.342 38.144 38.460 0.044 0.000 1.232 277 Y HN 0.230 nan 8.280 nan 0.000 0.537 278 D N 0.162 120.642 120.400 0.133 0.000 2.813 278 D HA -0.308 4.332 4.640 -0.001 0.000 0.218 278 D C 0.048 176.428 176.300 0.134 0.000 1.240 278 D CA 0.516 54.585 54.000 0.115 0.000 0.644 278 D CB -0.847 40.001 40.800 0.080 0.000 0.966 278 D HN 0.439 nan 8.370 nan 0.000 0.398 279 M N 0.445 120.146 119.600 0.168 0.000 2.219 279 M HA 0.199 4.678 4.480 -0.001 0.000 0.353 279 M C -2.026 174.340 176.300 0.111 0.000 1.304 279 M CA -1.201 54.181 55.300 0.138 0.000 1.115 279 M CB 0.647 33.342 32.600 0.158 0.000 1.664 279 M HN -0.148 nan 8.290 nan 0.000 0.459 280 P HA -0.076 nan 4.420 nan 0.000 0.260 280 P C -0.189 177.167 177.300 0.094 0.000 1.172 280 P CA 0.527 63.679 63.100 0.087 0.000 0.760 280 P CB 0.295 32.029 31.700 0.056 0.000 0.773 281 H N 3.942 123.038 119.070 0.043 0.000 2.325 281 H HA -0.228 4.327 4.556 -0.001 0.000 0.293 281 H C 2.077 177.388 175.328 -0.028 0.000 1.106 281 H CA 2.749 58.816 56.048 0.031 0.000 1.247 281 H CB -0.599 29.204 29.762 0.068 0.000 1.359 281 H HN 0.541 nan 8.280 nan 0.000 0.488 282 G N -0.300 108.497 108.800 -0.006 0.000 2.422 282 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.218 282 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.218 282 G C 1.890 176.714 174.900 -0.126 0.000 1.146 282 G CA 1.539 46.586 45.100 -0.088 0.000 0.769 282 G HN 0.568 nan 8.290 nan 0.000 0.547 283 V N -0.902 118.970 119.914 -0.070 0.000 2.548 283 V HA 0.227 4.347 4.120 -0.001 0.000 0.249 283 V C 2.852 178.899 176.094 -0.078 0.000 1.055 283 V CA 1.753 64.017 62.300 -0.059 0.000 1.065 283 V CB -0.688 31.122 31.823 -0.022 0.000 0.681 283 V HN 0.379 nan 8.190 nan 0.000 0.462 284 A N 1.257 124.020 122.820 -0.095 0.000 1.877 284 A HA -0.247 4.073 4.320 -0.001 0.000 0.216 284 A C 2.007 179.490 177.584 -0.169 0.000 1.186 284 A CA 2.414 54.398 52.037 -0.087 0.000 0.620 284 A CB -1.215 17.744 19.000 -0.068 0.000 0.822 284 A HN 0.705 nan 8.150 nan 0.000 0.443 285 N N 0.056 118.560 118.700 -0.326 0.000 2.069 285 N HA -0.112 4.628 4.740 -0.001 0.000 0.191 285 N C 1.978 177.368 175.510 -0.200 0.000 1.031 285 N CA 1.490 54.323 53.050 -0.361 0.000 0.852 285 N CB -0.303 37.858 38.487 -0.542 0.000 1.018 285 N HN 0.498 nan 8.380 nan 0.000 0.423 286 A N 0.515 123.239 122.820 -0.160 0.000 1.865 286 A HA -0.138 4.182 4.320 -0.001 0.000 0.217 286 A C 2.321 179.863 177.584 -0.070 0.000 1.191 286 A CA 1.647 53.621 52.037 -0.104 0.000 0.623 286 A CB -1.050 17.899 19.000 -0.085 0.000 0.826 286 A HN 0.247 nan 8.150 nan 0.000 0.444 287 V N -1.184 118.702 119.914 -0.047 0.000 2.809 287 V HA -0.067 4.052 4.120 -0.001 0.000 0.256 287 V C 2.020 178.161 176.094 0.079 0.000 1.080 287 V CA 1.797 64.097 62.300 0.000 0.000 1.102 287 V CB -0.241 31.584 31.823 0.004 0.000 0.705 287 V HN 0.383 nan 8.190 nan 0.000 0.475 288 L N -0.805 120.436 121.223 0.029 0.000 2.253 288 L HA 0.188 4.527 4.340 -0.001 0.000 0.205 288 L C 2.137 179.023 176.870 0.027 0.000 1.078 288 L CA 1.420 56.289 54.840 0.049 0.000 0.805 288 L CB -0.747 41.275 42.059 -0.062 0.000 0.963 288 L HN 0.259 nan 8.230 nan 0.000 0.459 289 L N 0.475 121.677 121.223 -0.036 0.000 2.011 289 L HA -0.285 4.054 4.340 -0.001 0.000 0.225 289 L C -0.384 176.469 176.870 -0.029 0.000 1.084 289 L CA 2.318 57.139 54.840 -0.033 0.000 0.791 289 L CB -1.340 40.689 42.059 -0.050 0.000 0.898 289 L HN 0.243 nan 8.230 nan 0.000 0.440 290 P HA -0.092 nan 4.420 nan 0.000 0.221 290 P C 0.895 178.068 177.300 -0.212 0.000 1.150 290 P CA 1.446 64.435 63.100 -0.186 0.000 0.800 290 P CB -0.098 31.411 31.700 -0.318 0.000 0.787 291 H N -1.329 117.732 119.070 -0.015 0.000 2.395 291 H HA -0.019 4.536 4.556 -0.001 0.000 0.299 291 H C 1.792 177.122 175.328 0.004 0.000 1.070 291 H CA 0.843 56.880 56.048 -0.018 0.000 1.356 291 H CB -0.771 28.963 29.762 -0.047 0.000 1.401 291 H HN -0.132 nan 8.280 nan 0.000 0.524 292 V N 0.788 120.765 119.914 0.106 0.000 2.548 292 V HA -0.194 3.926 4.120 -0.001 0.000 0.249 292 V C 2.540 178.739 176.094 0.176 0.000 1.055 292 V CA 1.418 63.792 62.300 0.124 0.000 1.065 292 V CB -0.843 31.028 31.823 0.080 0.000 0.681 292 V HN 0.558 nan 8.190 nan 0.000 0.462 293 A N 0.628 123.524 122.820 0.127 0.000 1.902 293 A HA -0.252 4.068 4.320 -0.001 0.000 0.217 293 A C 2.399 179.902 177.584 -0.134 0.000 1.181 293 A CA 2.059 54.190 52.037 0.155 0.000 0.623 293 A CB -0.542 18.602 19.000 0.239 0.000 0.818 293 A HN 0.516 nan 8.150 nan 0.000 0.443 294 R N -1.949 118.493 120.500 -0.096 0.000 2.081 294 R HA -0.204 4.135 4.340 -0.001 0.000 0.235 294 R C 2.050 178.293 176.300 -0.095 0.000 1.131 294 R CA 1.969 57.982 56.100 -0.146 0.000 0.960 294 R CB -0.597 29.672 30.300 -0.052 0.000 0.856 294 R HN 0.579 nan 8.270 nan 0.000 0.436 295 Y N 1.388 121.633 120.300 -0.092 0.000 2.128 295 Y HA -0.182 4.368 4.550 -0.001 0.000 0.284 295 Y C 1.530 177.379 175.900 -0.085 0.000 1.154 295 Y CA 2.045 60.110 58.100 -0.058 0.000 1.149 295 Y CB -0.237 38.221 38.460 -0.002 0.000 0.976 295 Y HN 0.169 nan 8.280 nan 0.000 0.505 296 N N 0.542 119.204 118.700 -0.064 0.000 2.494 296 N HA -0.108 4.632 4.740 -0.001 0.000 0.182 296 N C 1.871 177.281 175.510 -0.165 0.000 1.076 296 N CA 0.781 53.776 53.050 -0.092 0.000 0.908 296 N CB -0.438 38.159 38.487 0.183 0.000 0.967 296 N HN 0.481 nan 8.380 nan 0.000 0.449 297 L N 1.335 122.282 121.223 -0.461 0.000 2.021 297 L HA -0.193 4.146 4.340 -0.001 0.000 0.215 297 L C 2.002 178.725 176.870 -0.244 0.000 1.074 297 L CA 1.398 55.846 54.840 -0.655 0.000 0.760 297 L CB -0.348 41.333 42.059 -0.629 0.000 0.889 297 L HN 0.193 nan 8.230 nan 0.000 0.433 298 I N -2.811 117.631 120.570 -0.214 0.000 2.567 298 I HA -0.163 4.007 4.170 -0.001 0.000 0.257 298 I C 2.318 178.376 176.117 -0.098 0.000 1.184 298 I CA 1.341 62.555 61.300 -0.143 0.000 1.451 298 I CB -0.749 37.157 38.000 -0.156 0.000 1.089 298 I HN 0.176 nan 8.210 nan 0.000 0.441 299 A N 0.911 123.676 122.820 -0.091 0.000 2.014 299 A HA -0.057 4.263 4.320 -0.001 0.000 0.218 299 A C 1.198 178.774 177.584 -0.013 0.000 1.163 299 A CA 1.333 53.333 52.037 -0.060 0.000 0.652 299 A CB -0.345 18.611 19.000 -0.073 0.000 0.808 299 A HN 0.591 nan 8.150 nan 0.000 0.449 300 N N -1.922 116.811 118.700 0.056 0.000 2.884 300 N HA 0.189 4.929 4.740 -0.001 0.000 0.211 300 N C -2.757 172.858 175.510 0.175 0.000 1.442 300 N CA -0.951 52.139 53.050 0.066 0.000 0.757 300 N CB 0.753 39.241 38.487 0.003 0.000 1.461 300 N HN -0.156 nan 8.380 nan 0.000 0.557 301 P HA -0.089 nan 4.420 nan 0.000 0.216 301 P C 0.829 178.211 177.300 0.138 0.000 1.150 301 P CA 1.268 64.440 63.100 0.119 0.000 0.837 301 P CB 0.632 32.351 31.700 0.032 0.000 0.786 302 E N -0.203 120.041 120.200 0.075 0.000 2.085 302 E HA -0.165 4.184 4.350 -0.001 0.000 0.194 302 E C 1.872 178.510 176.600 0.063 0.000 0.994 302 E CA 1.259 57.691 56.400 0.052 0.000 0.801 302 E CB -0.583 29.126 29.700 0.015 0.000 0.743 302 E HN 0.251 nan 8.360 nan 0.000 0.453 303 K N -0.728 119.685 120.400 0.021 0.000 2.288 303 K HA -0.026 4.293 4.320 -0.001 0.000 0.201 303 K C 1.660 178.266 176.600 0.011 0.000 1.048 303 K CA 0.575 56.842 56.287 -0.033 0.000 0.956 303 K CB -0.061 32.225 32.500 -0.357 0.000 0.746 303 K HN 0.132 nan 8.250 nan 0.000 0.461 304 F N 0.756 120.738 119.950 0.054 0.000 2.293 304 F HA -0.082 4.444 4.527 -0.001 0.000 0.297 304 F C 2.383 178.211 175.800 0.046 0.000 1.089 304 F CA 0.831 58.863 58.000 0.054 0.000 1.377 304 F CB -0.187 38.822 39.000 0.015 0.000 1.051 304 F HN -0.000 nan 8.300 nan 0.000 0.511 305 A N 0.014 122.955 122.820 0.201 0.000 1.902 305 A HA -0.194 4.125 4.320 -0.001 0.000 0.217 305 A C 1.973 179.608 177.584 0.086 0.000 1.181 305 A CA 2.019 54.126 52.037 0.117 0.000 0.623 305 A CB -0.784 18.266 19.000 0.082 0.000 0.818 305 A HN 0.244 nan 8.150 nan 0.000 0.443 306 D N 0.114 120.571 120.400 0.095 0.000 2.116 306 D HA -0.160 4.479 4.640 -0.001 0.000 0.193 306 D C 1.849 178.161 176.300 0.019 0.000 0.998 306 D CA 1.351 55.396 54.000 0.075 0.000 0.836 306 D CB -0.385 40.521 40.800 0.176 0.000 0.951 306 D HN 0.529 nan 8.370 nan 0.000 0.449 307 I N 1.241 121.833 120.570 0.036 0.000 2.127 307 I HA -0.299 3.871 4.170 -0.001 0.000 0.241 307 I C 2.545 178.665 176.117 0.006 0.000 1.075 307 I CA 1.172 62.460 61.300 -0.020 0.000 1.334 307 I CB -0.247 37.740 38.000 -0.022 0.000 1.040 307 I HN -0.070 nan 8.210 nan 0.000 0.405 308 A N 0.172 123.023 122.820 0.052 0.000 1.892 308 A HA -0.330 3.989 4.320 -0.001 0.000 0.218 308 A C 2.291 179.882 177.584 0.012 0.000 1.188 308 A CA 2.345 54.406 52.037 0.040 0.000 0.631 308 A CB -0.815 18.218 19.000 0.055 0.000 0.822 308 A HN 0.516 nan 8.150 nan 0.000 0.447 309 E N -1.012 119.192 120.200 0.007 0.000 2.077 309 E HA -0.171 4.178 4.350 -0.001 0.000 0.193 309 E C 1.728 178.312 176.600 -0.028 0.000 0.989 309 E CA 0.980 57.375 56.400 -0.007 0.000 0.800 309 E CB -0.130 29.568 29.700 -0.004 0.000 0.746 309 E HN 0.378 nan 8.360 nan 0.000 0.452 310 L N 0.242 121.436 121.223 -0.048 0.000 2.265 310 L HA -0.085 4.254 4.340 -0.001 0.000 0.215 310 L C 1.971 178.807 176.870 -0.056 0.000 1.117 310 L CA 1.505 56.300 54.840 -0.075 0.000 0.782 310 L CB -0.279 41.701 42.059 -0.131 0.000 0.914 310 L HN 0.295 nan 8.230 nan 0.000 0.441 311 M N -2.007 117.571 119.600 -0.036 0.000 2.495 311 M HA 0.223 4.703 4.480 -0.001 0.000 0.237 311 M C 1.201 177.491 176.300 -0.016 0.000 1.131 311 M CA 0.678 55.963 55.300 -0.024 0.000 1.032 311 M CB 0.235 32.826 32.600 -0.014 0.000 1.513 311 M HN 0.343 nan 8.290 nan 0.000 0.488 312 G N 0.581 109.370 108.800 -0.017 0.000 2.144 312 G HA2 -0.147 3.812 3.960 -0.001 0.000 0.218 312 G HA3 -0.147 3.812 3.960 -0.001 0.000 0.218 312 G C -0.257 174.640 174.900 -0.006 0.000 0.988 312 G CA -0.437 44.655 45.100 -0.012 0.000 0.659 312 G HN 0.389 nan 8.290 nan 0.000 0.522 313 E N 0.353 120.551 120.200 -0.003 0.000 2.343 313 E HA 0.265 4.614 4.350 -0.001 0.000 0.269 313 E C 0.107 176.709 176.600 0.002 0.000 1.047 313 E CA -0.698 55.703 56.400 0.002 0.000 0.874 313 E CB 0.804 30.509 29.700 0.008 0.000 1.033 313 E HN 0.222 nan 8.360 nan 0.000 0.409 314 N N 2.336 121.038 118.700 0.002 0.000 2.422 314 N HA 0.061 4.800 4.740 -0.001 0.000 0.264 314 N C 0.033 175.546 175.510 0.005 0.000 1.063 314 N CA -0.116 52.935 53.050 0.003 0.000 0.959 314 N CB 0.419 38.907 38.487 0.002 0.000 1.087 314 N HN 0.294 nan 8.380 nan 0.000 0.483 315 I N 2.218 122.792 120.570 0.006 0.000 4.227 315 I HA 0.007 4.177 4.170 -0.001 0.000 0.334 315 I C 1.682 177.803 176.117 0.007 0.000 1.341 315 I CA 0.315 61.620 61.300 0.009 0.000 1.123 315 I CB -1.010 36.997 38.000 0.012 0.000 1.097 315 I HN 0.454 nan 8.210 nan 0.000 0.399 316 T N 1.294 115.850 114.554 0.004 0.000 2.624 316 T HA -0.185 4.164 4.350 -0.001 0.000 0.268 316 T C 1.783 176.485 174.700 0.003 0.000 1.041 316 T CA 2.030 64.132 62.100 0.003 0.000 1.159 316 T CB -0.478 68.390 68.868 0.002 0.000 0.863 316 T HN 0.486 nan 8.240 nan 0.000 0.434 317 G N 0.409 109.211 108.800 0.003 0.000 2.985 317 G HA2 0.342 4.302 3.960 -0.001 0.000 0.209 317 G HA3 0.342 4.302 3.960 -0.001 0.000 0.209 317 G C 0.366 175.267 174.900 0.003 0.000 1.165 317 G CA -0.171 44.930 45.100 0.002 0.000 0.776 317 G HN 0.381 nan 8.290 nan 0.000 0.541 318 L N 1.725 122.951 121.223 0.005 0.000 2.357 318 L HA 0.374 4.714 4.340 -0.001 0.000 0.273 318 L C 0.969 177.842 176.870 0.006 0.000 1.080 318 L CA -0.839 54.004 54.840 0.005 0.000 0.803 318 L CB 1.531 43.594 42.059 0.007 0.000 1.174 318 L HN 0.119 nan 8.230 nan 0.000 0.443 319 S N -0.008 115.695 115.700 0.004 0.000 2.589 319 S HA 0.049 4.518 4.470 -0.001 0.000 0.265 319 S C 1.092 175.696 174.600 0.008 0.000 1.342 319 S CA -0.330 57.873 58.200 0.004 0.000 1.005 319 S CB 0.931 64.131 63.200 -0.000 0.000 0.909 319 S HN 0.669 nan 8.310 nan 0.000 0.555 320 T N 1.617 116.177 114.554 0.009 0.000 2.720 320 T HA -0.106 4.243 4.350 -0.001 0.000 0.268 320 T C 1.728 176.439 174.700 0.017 0.000 1.037 320 T CA 1.772 63.883 62.100 0.018 0.000 1.144 320 T CB -0.666 68.212 68.868 0.017 0.000 0.864 320 T HN 0.510 nan 8.240 nan 0.000 0.444 321 L N 0.816 122.041 121.223 0.003 0.000 2.046 321 L HA -0.129 4.210 4.340 -0.001 0.000 0.208 321 L C 2.542 179.406 176.870 -0.010 0.000 1.077 321 L CA 1.243 56.077 54.840 -0.011 0.000 0.747 321 L CB -0.583 41.464 42.059 -0.021 0.000 0.896 321 L HN 0.140 nan 8.230 nan 0.000 0.432 322 D N 0.018 120.416 120.400 -0.004 0.000 2.144 322 D HA -0.132 4.508 4.640 -0.001 0.000 0.200 322 D C 2.240 178.544 176.300 0.007 0.000 0.978 322 D CA 1.434 55.433 54.000 -0.002 0.000 0.833 322 D CB -0.054 40.745 40.800 -0.001 0.000 0.961 322 D HN 0.308 nan 8.370 nan 0.000 0.470 323 A N 1.142 123.972 122.820 0.017 0.000 1.877 323 A HA -0.077 4.243 4.320 -0.001 0.000 0.216 323 A C 2.333 179.948 177.584 0.051 0.000 1.186 323 A CA 2.327 54.383 52.037 0.031 0.000 0.620 323 A CB -0.855 18.166 19.000 0.035 0.000 0.822 323 A HN 0.228 nan 8.150 nan 0.000 0.443 324 A N -0.716 122.140 122.820 0.060 0.000 1.978 324 A HA -0.188 4.131 4.320 -0.001 0.000 0.220 324 A C 1.961 179.558 177.584 0.022 0.000 1.170 324 A CA 1.790 53.880 52.037 0.088 0.000 0.636 324 A CB -0.461 18.574 19.000 0.058 0.000 0.810 324 A HN 0.492 nan 8.150 nan 0.000 0.448 325 E N 0.226 120.420 120.200 -0.011 0.000 2.085 325 E HA -0.185 4.165 4.350 -0.001 0.000 0.194 325 E C 1.897 178.495 176.600 -0.003 0.000 0.994 325 E CA 1.293 57.677 56.400 -0.027 0.000 0.801 325 E CB -0.264 29.423 29.700 -0.022 0.000 0.743 325 E HN 0.645 nan 8.360 nan 0.000 0.453 326 K N 0.105 120.515 120.400 0.016 0.000 2.280 326 K HA -0.067 4.253 4.320 -0.001 0.000 0.202 326 K C 2.027 178.648 176.600 0.036 0.000 1.047 326 K CA 0.789 57.088 56.287 0.020 0.000 0.942 326 K CB -0.026 32.486 32.500 0.020 0.000 0.739 326 K HN 0.030 nan 8.250 nan 0.000 0.457 327 A N 1.661 124.524 122.820 0.072 0.000 1.898 327 A HA -0.143 4.177 4.320 -0.001 0.000 0.216 327 A C 2.004 179.643 177.584 0.092 0.000 1.181 327 A CA 1.079 53.186 52.037 0.117 0.000 0.620 327 A CB -0.311 18.843 19.000 0.257 0.000 0.819 327 A HN 0.066 nan 8.150 nan 0.000 0.442 328 I N 0.231 120.833 120.570 0.053 0.000 2.142 328 I HA -0.239 3.930 4.170 -0.001 0.000 0.240 328 I C 2.964 179.069 176.117 -0.020 0.000 1.078 328 I CA 1.565 62.863 61.300 -0.003 0.000 1.343 328 I CB -1.843 36.120 38.000 -0.062 0.000 1.046 328 I HN 0.343 nan 8.210 nan 0.000 0.405 329 A N 1.090 123.900 122.820 -0.016 0.000 1.908 329 A HA -0.147 4.172 4.320 -0.001 0.000 0.218 329 A C 2.589 180.164 177.584 -0.014 0.000 1.181 329 A CA 2.341 54.367 52.037 -0.019 0.000 0.627 329 A CB -0.902 18.091 19.000 -0.011 0.000 0.818 329 A HN 0.450 nan 8.150 nan 0.000 0.445 330 A N -0.236 122.584 122.820 -0.001 0.000 1.902 330 A HA -0.101 4.219 4.320 -0.001 0.000 0.217 330 A C 2.142 179.721 177.584 -0.008 0.000 1.181 330 A CA 1.595 53.632 52.037 -0.001 0.000 0.623 330 A CB -0.591 18.415 19.000 0.009 0.000 0.818 330 A HN 0.506 nan 8.150 nan 0.000 0.443 331 I N -0.946 119.621 120.570 -0.005 0.000 2.142 331 I HA -0.217 3.952 4.170 -0.001 0.000 0.240 331 I C 2.846 178.939 176.117 -0.041 0.000 1.078 331 I CA 1.879 63.169 61.300 -0.017 0.000 1.343 331 I CB -0.399 37.598 38.000 -0.004 0.000 1.046 331 I HN 0.448 nan 8.210 nan 0.000 0.405 332 T N 0.352 114.870 114.554 -0.059 0.000 2.833 332 T HA -0.222 4.128 4.350 -0.001 0.000 0.269 332 T C 2.153 176.822 174.700 -0.052 0.000 1.054 332 T CA 1.308 63.362 62.100 -0.077 0.000 1.135 332 T CB -0.220 68.585 68.868 -0.106 0.000 0.869 332 T HN 0.205 nan 8.240 nan 0.000 0.466 333 R N -0.153 120.326 120.500 -0.035 0.000 2.073 333 R HA -0.036 4.303 4.340 -0.001 0.000 0.234 333 R C 2.475 178.761 176.300 -0.023 0.000 1.134 333 R CA 1.631 57.716 56.100 -0.025 0.000 0.952 333 R CB -0.712 29.579 30.300 -0.016 0.000 0.850 333 R HN 0.480 nan 8.270 nan 0.000 0.433 334 L N 0.711 121.920 121.223 -0.023 0.000 2.046 334 L HA -0.142 4.197 4.340 -0.001 0.000 0.208 334 L C 2.362 179.216 176.870 -0.027 0.000 1.077 334 L CA 2.202 57.030 54.840 -0.020 0.000 0.747 334 L CB -0.921 41.127 42.059 -0.018 0.000 0.896 334 L HN 0.088 nan 8.230 nan 0.000 0.432 335 S N -0.782 114.896 115.700 -0.037 0.000 2.359 335 S HA -0.285 4.184 4.470 -0.001 0.000 0.223 335 S C 2.038 176.613 174.600 -0.042 0.000 1.039 335 S CA 2.160 60.333 58.200 -0.046 0.000 1.042 335 S CB -0.295 62.867 63.200 -0.063 0.000 0.915 335 S HN 0.549 nan 8.310 nan 0.000 0.439 336 M N 0.808 120.383 119.600 -0.042 0.000 2.086 336 M HA -0.110 4.370 4.480 -0.001 0.000 0.261 336 M C 1.854 178.140 176.300 -0.024 0.000 1.067 336 M CA 1.700 56.980 55.300 -0.035 0.000 1.116 336 M CB -0.625 31.956 32.600 -0.031 0.000 1.348 336 M HN 0.230 nan 8.290 nan 0.000 0.407 337 D N 0.809 121.197 120.400 -0.020 0.000 2.221 337 D HA -0.124 4.516 4.640 -0.001 0.000 0.204 337 D C 1.544 177.837 176.300 -0.013 0.000 0.982 337 D CA 1.241 55.233 54.000 -0.013 0.000 0.857 337 D CB -0.281 40.513 40.800 -0.011 0.000 0.934 337 D HN 0.578 nan 8.370 nan 0.000 0.475 338 I N -4.390 116.170 120.570 -0.016 0.000 3.904 338 I HA 0.391 4.560 4.170 -0.001 0.000 0.333 338 I C 1.070 177.177 176.117 -0.016 0.000 1.361 338 I CA 0.153 61.444 61.300 -0.014 0.000 1.116 338 I CB 0.211 38.203 38.000 -0.014 0.000 1.028 338 I HN -0.046 nan 8.210 nan 0.000 0.398 339 G N 2.035 110.824 108.800 -0.019 0.000 2.143 339 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.248 339 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.248 339 G C 0.161 175.046 174.900 -0.024 0.000 0.991 339 G CA -0.072 45.017 45.100 -0.019 0.000 0.689 339 G HN 0.387 nan 8.290 nan 0.000 0.522 340 I N 2.057 122.608 120.570 -0.032 0.000 2.710 340 I HA 0.148 4.317 4.170 -0.001 0.000 0.286 340 I C -1.111 174.977 176.117 -0.048 0.000 1.181 340 I CA -1.916 59.360 61.300 -0.039 0.000 1.430 340 I CB 0.016 37.989 38.000 -0.046 0.000 1.367 340 I HN 0.025 nan 8.210 nan 0.000 0.577 341 P HA 0.077 nan 4.420 nan 0.000 0.271 341 P C -0.111 177.129 177.300 -0.100 0.000 1.216 341 P CA -0.273 62.793 63.100 -0.056 0.000 0.776 341 P CB 0.916 32.593 31.700 -0.039 0.000 0.881 342 Q N 0.936 120.628 119.800 -0.179 0.000 2.339 342 Q HA 0.012 4.351 4.340 -0.001 0.000 0.205 342 Q C 0.062 175.740 176.000 -0.538 0.000 0.925 342 Q CA 1.239 56.806 55.803 -0.393 0.000 0.898 342 Q CB -0.084 28.312 28.738 -0.570 0.000 1.013 342 Q HN 0.690 nan 8.270 nan 0.000 0.504 343 H N -0.455 118.597 119.070 -0.031 0.000 2.727 343 H HA 0.255 4.810 4.556 -0.001 0.000 0.330 343 H C 0.801 176.042 175.328 -0.145 0.000 0.986 343 H CA -0.363 55.634 56.048 -0.085 0.000 1.251 343 H CB 1.411 31.090 29.762 -0.137 0.000 1.493 343 H HN -0.140 nan 8.280 nan 0.000 0.515 344 L N 1.399 122.618 121.223 -0.007 0.000 2.137 344 L HA -0.267 4.072 4.340 -0.001 0.000 0.213 344 L C 2.674 179.426 176.870 -0.197 0.000 1.085 344 L CA 1.375 56.203 54.840 -0.020 0.000 0.760 344 L CB -0.242 41.920 42.059 0.172 0.000 0.893 344 L HN 0.633 nan 8.230 nan 0.000 0.434 345 R N 0.392 120.557 120.500 -0.558 0.000 2.185 345 R HA -0.200 4.140 4.340 -0.001 0.000 0.247 345 R C 0.910 177.012 176.300 -0.330 0.000 1.159 345 R CA 1.818 57.452 56.100 -0.778 0.000 0.988 345 R CB -0.132 29.484 30.300 -1.140 0.000 0.871 345 R HN 0.449 nan 8.270 nan 0.000 0.458 346 D N -0.340 119.936 120.400 -0.206 0.000 2.340 346 D HA 0.020 4.659 4.640 -0.001 0.000 0.217 346 D C 0.163 176.402 176.300 -0.102 0.000 1.081 346 D CA 0.122 54.049 54.000 -0.122 0.000 0.842 346 D CB 0.641 41.400 40.800 -0.068 0.000 0.934 346 D HN 0.168 nan 8.370 nan 0.000 0.511 347 L N -0.203 120.942 121.223 -0.129 0.000 3.202 347 L HA 0.302 4.642 4.340 -0.001 0.000 0.278 347 L C 1.466 178.206 176.870 -0.216 0.000 1.268 347 L CA 0.025 54.793 54.840 -0.121 0.000 1.034 347 L CB -0.068 41.944 42.059 -0.078 0.000 1.407 347 L HN 0.088 nan 8.230 nan 0.000 0.581 348 G N 0.044 108.703 108.800 -0.235 0.000 2.162 348 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.260 348 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.260 348 G C 0.421 174.955 174.900 -0.609 0.000 0.976 348 G CA 0.360 45.277 45.100 -0.305 0.000 0.655 348 G HN 0.178 nan 8.290 nan 0.000 0.533 349 V N 0.373 119.926 119.914 -0.602 0.000 2.715 349 V HA 0.450 4.570 4.120 -0.001 0.000 0.299 349 V C 0.700 176.770 176.094 -0.040 0.000 1.054 349 V CA 0.335 62.295 62.300 -0.565 0.000 1.077 349 V CB 1.434 33.206 31.823 -0.085 0.000 0.972 349 V HN 0.351 nan 8.190 nan 0.000 0.484 350 K N 2.739 123.150 120.400 0.018 0.000 2.316 350 K HA 0.389 4.708 4.320 -0.001 0.000 0.251 350 K C 0.691 176.984 176.600 -0.512 0.000 0.934 350 K CA -0.651 55.594 56.287 -0.069 0.000 0.802 350 K CB 2.204 34.680 32.500 -0.040 0.000 1.171 350 K HN 0.612 nan 8.250 nan 0.000 0.426 351 E N 0.313 120.031 120.200 -0.804 0.000 2.204 351 E HA -0.165 4.184 4.350 -0.001 0.000 0.195 351 E C 1.268 177.274 176.600 -0.991 0.000 0.990 351 E CA 1.782 57.324 56.400 -1.430 0.000 0.821 351 E CB 0.081 29.191 29.700 -0.984 0.000 0.750 351 E HN 0.708 nan 8.360 nan 0.000 0.477 352 T N -0.812 113.431 114.554 -0.518 0.000 3.007 352 T HA -0.101 4.248 4.350 -0.001 0.000 0.270 352 T C 1.146 175.707 174.700 -0.233 0.000 1.107 352 T CA 0.889 62.812 62.100 -0.295 0.000 1.118 352 T CB 0.027 68.786 68.868 -0.182 0.000 0.889 352 T HN -0.041 nan 8.240 nan 0.000 0.506 353 D N -0.007 120.219 120.400 -0.291 0.000 2.360 353 D HA 0.192 4.832 4.640 -0.001 0.000 0.210 353 D C 1.164 177.464 176.300 -0.001 0.000 1.047 353 D CA -0.027 53.910 54.000 -0.105 0.000 0.854 353 D CB -0.096 40.688 40.800 -0.027 0.000 0.936 353 D HN 0.299 nan 8.370 nan 0.000 0.514 354 F N 1.269 121.127 119.950 -0.153 0.000 2.069 354 F HA -0.040 4.487 4.527 -0.001 0.000 0.298 354 F C -0.362 175.417 175.800 -0.034 0.000 1.113 354 F CA 0.337 58.223 58.000 -0.191 0.000 1.214 354 F CB -2.222 36.715 39.000 -0.105 0.000 0.978 354 F HN 0.063 nan 8.300 nan 0.000 0.474 355 P HA -0.250 nan 4.420 nan 0.000 0.214 355 P C 1.742 179.122 177.300 0.134 0.000 1.163 355 P CA 1.709 64.892 63.100 0.138 0.000 0.889 355 P CB -0.419 31.340 31.700 0.098 0.000 0.790 356 Y N -0.620 119.691 120.300 0.019 0.000 2.207 356 Y HA -0.187 4.363 4.550 -0.001 0.000 0.287 356 Y C 2.323 178.236 175.900 0.022 0.000 1.156 356 Y CA 1.699 59.803 58.100 0.007 0.000 1.182 356 Y CB -0.746 37.700 38.460 -0.023 0.000 0.979 356 Y HN -0.170 nan 8.280 nan 0.000 0.521 357 M N -0.764 118.869 119.600 0.055 0.000 2.200 357 M HA -0.133 4.347 4.480 -0.001 0.000 0.265 357 M C 2.427 178.792 176.300 0.109 0.000 1.066 357 M CA 1.445 56.754 55.300 0.014 0.000 1.127 357 M CB -0.296 32.253 32.600 -0.086 0.000 1.379 357 M HN 0.440 nan 8.290 nan 0.000 0.420 358 A N -0.072 122.845 122.820 0.162 0.000 1.930 358 A HA -0.197 4.122 4.320 -0.001 0.000 0.217 358 A C 1.947 179.517 177.584 -0.023 0.000 1.175 358 A CA 1.763 53.864 52.037 0.107 0.000 0.627 358 A CB -0.737 18.328 19.000 0.109 0.000 0.815 358 A HN 0.563 nan 8.150 nan 0.000 0.443 359 E N -0.670 119.500 120.200 -0.050 0.000 2.038 359 E HA -0.232 4.117 4.350 -0.001 0.000 0.195 359 E C 1.971 178.497 176.600 -0.123 0.000 1.000 359 E CA 1.639 57.987 56.400 -0.087 0.000 0.803 359 E CB -0.211 29.427 29.700 -0.104 0.000 0.750 359 E HN 0.454 nan 8.360 nan 0.000 0.448 360 M N 0.326 119.802 119.600 -0.206 0.000 2.159 360 M HA -0.110 4.370 4.480 -0.001 0.000 0.263 360 M C 2.439 178.696 176.300 -0.072 0.000 1.063 360 M CA 1.397 56.591 55.300 -0.177 0.000 1.110 360 M CB -1.037 31.397 32.600 -0.276 0.000 1.374 360 M HN 0.248 nan 8.290 nan 0.000 0.411 361 A N 0.076 122.859 122.820 -0.061 0.000 1.972 361 A HA -0.127 4.192 4.320 -0.001 0.000 0.219 361 A C 2.287 179.806 177.584 -0.109 0.000 1.169 361 A CA 1.118 53.111 52.037 -0.072 0.000 0.635 361 A CB -0.809 18.115 19.000 -0.127 0.000 0.810 361 A HN 0.450 nan 8.150 nan 0.000 0.446 362 L N -0.962 120.198 121.223 -0.106 0.000 2.056 362 L HA -0.168 4.172 4.340 -0.001 0.000 0.207 362 L C 2.331 179.210 176.870 0.015 0.000 1.078 362 L CA 1.701 56.507 54.840 -0.057 0.000 0.749 362 L CB -0.327 41.712 42.059 -0.033 0.000 0.901 362 L HN 0.407 nan 8.230 nan 0.000 0.433 363 K N -0.856 119.547 120.400 0.005 0.000 2.432 363 K HA -0.055 4.264 4.320 -0.001 0.000 0.196 363 K C 0.614 177.244 176.600 0.050 0.000 1.038 363 K CA -0.084 56.216 56.287 0.022 0.000 0.986 363 K CB -0.045 32.458 32.500 0.004 0.000 0.782 363 K HN 0.248 nan 8.250 nan 0.000 0.485 364 D N 0.098 120.539 120.400 0.067 0.000 2.443 364 D HA -0.052 4.588 4.640 -0.001 0.000 0.239 364 D C 1.044 177.432 176.300 0.146 0.000 1.136 364 D CA 0.247 54.319 54.000 0.120 0.000 0.879 364 D CB 1.360 42.256 40.800 0.160 0.000 1.195 364 D HN 0.216 nan 8.370 nan 0.000 0.443 365 G N 3.488 112.381 108.800 0.154 0.000 2.432 365 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.219 365 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.219 365 G C 1.361 176.390 174.900 0.215 0.000 1.135 365 G CA 0.484 45.680 45.100 0.160 0.000 0.767 365 G HN 0.601 nan 8.290 nan 0.000 0.550 366 N N 0.536 119.371 118.700 0.224 0.000 2.457 366 N HA 0.164 4.903 4.740 -0.001 0.000 0.180 366 N C 2.318 177.990 175.510 0.270 0.000 1.050 366 N CA 0.594 53.779 53.050 0.226 0.000 0.906 366 N CB -0.029 38.581 38.487 0.204 0.000 0.968 366 N HN 0.320 nan 8.380 nan 0.000 0.445 367 A N 0.459 123.458 122.820 0.299 0.000 1.972 367 A HA -0.133 4.186 4.320 -0.001 0.000 0.219 367 A C 1.802 179.655 177.584 0.448 0.000 1.169 367 A CA 0.790 53.082 52.037 0.425 0.000 0.635 367 A CB -0.734 18.433 19.000 0.278 0.000 0.810 367 A HN 0.343 nan 8.150 nan 0.000 0.446 368 F N 2.102 122.165 119.950 0.189 0.000 2.161 368 F HA -0.160 4.366 4.527 -0.001 0.000 0.300 368 F C 2.419 178.285 175.800 0.109 0.000 1.089 368 F CA 1.673 59.757 58.000 0.141 0.000 1.282 368 F CB -0.264 38.803 39.000 0.111 0.000 1.010 368 F HN 0.294 nan 8.300 nan 0.000 0.485 369 S N -1.275 114.464 115.700 0.064 0.000 2.556 369 S HA 0.027 4.496 4.470 -0.001 0.000 0.216 369 S C 0.733 175.295 174.600 -0.064 0.000 0.970 369 S CA -0.500 57.660 58.200 -0.067 0.000 0.912 369 S CB -0.961 62.262 63.200 0.039 0.000 0.790 369 S HN 0.398 nan 8.310 nan 0.000 0.504 370 N N 3.401 122.066 118.700 -0.058 0.000 2.412 370 N HA 0.049 4.788 4.740 -0.001 0.000 0.258 370 N C -1.483 173.900 175.510 -0.212 0.000 1.236 370 N CA -0.885 52.050 53.050 -0.191 0.000 0.882 370 N CB 1.143 39.288 38.487 -0.570 0.000 1.066 370 N HN 0.122 nan 8.380 nan 0.000 0.465 371 P HA -0.110 nan 4.420 nan 0.000 0.220 371 P C 0.162 177.368 177.300 -0.156 0.000 1.148 371 P CA 1.138 64.158 63.100 -0.133 0.000 0.803 371 P CB 0.336 31.986 31.700 -0.084 0.000 0.782 372 R N 0.569 120.939 120.500 -0.217 0.000 2.393 372 R HA 0.350 4.690 4.340 -0.001 0.000 0.310 372 R C -0.252 175.948 176.300 -0.168 0.000 0.968 372 R CA -0.696 55.275 56.100 -0.215 0.000 0.867 372 R CB 0.859 30.945 30.300 -0.356 0.000 1.124 372 R HN -0.260 nan 8.270 nan 0.000 0.450 373 K N 2.711 123.084 120.400 -0.045 0.000 2.264 373 K HA 0.353 4.672 4.320 -0.001 0.000 0.277 373 K C -0.530 176.187 176.600 0.195 0.000 1.067 373 K CA -0.318 56.018 56.287 0.082 0.000 0.900 373 K CB 1.337 33.877 32.500 0.067 0.000 1.124 373 K HN 0.782 nan 8.250 nan 0.000 0.469 374 G N 2.525 111.557 108.800 0.387 0.000 2.971 374 G HA2 0.378 4.337 3.960 -0.001 0.000 0.235 374 G HA3 0.378 4.337 3.960 -0.001 0.000 0.235 374 G C -0.989 174.061 174.900 0.250 0.000 1.351 374 G CA -0.803 44.534 45.100 0.396 0.000 1.039 374 G HN 0.823 nan 8.290 nan 0.000 0.563 375 N N -2.264 116.536 118.700 0.167 0.000 3.278 375 N HA 0.201 4.940 4.740 -0.001 0.000 0.307 375 N C 0.285 175.808 175.510 0.022 0.000 1.551 375 N CA -0.616 52.484 53.050 0.085 0.000 0.794 375 N CB 1.641 40.176 38.487 0.080 0.000 1.770 375 N HN 0.403 nan 8.380 nan 0.000 0.612 376 E N 0.404 120.612 120.200 0.014 0.000 2.077 376 E HA -0.230 4.119 4.350 -0.001 0.000 0.193 376 E C 1.408 178.016 176.600 0.014 0.000 0.989 376 E CA 1.737 58.138 56.400 0.002 0.000 0.800 376 E CB -0.203 29.507 29.700 0.016 0.000 0.746 376 E HN 0.490 nan 8.360 nan 0.000 0.452 377 Q N 0.963 120.781 119.800 0.030 0.000 2.124 377 Q HA -0.153 4.187 4.340 -0.001 0.000 0.202 377 Q C 1.830 177.843 176.000 0.021 0.000 0.977 377 Q CA 1.351 57.175 55.803 0.036 0.000 0.850 377 Q CB -0.043 28.721 28.738 0.044 0.000 0.901 377 Q HN 0.336 nan 8.270 nan 0.000 0.429 378 E N -0.155 120.057 120.200 0.019 0.000 2.158 378 E HA -0.041 4.309 4.350 -0.001 0.000 0.191 378 E C 1.732 178.231 176.600 -0.169 0.000 0.982 378 E CA 0.552 56.952 56.400 -0.001 0.000 0.823 378 E CB 0.070 29.850 29.700 0.133 0.000 0.766 378 E HN 0.333 nan 8.360 nan 0.000 0.468 379 I N 0.810 121.264 120.570 -0.193 0.000 2.439 379 I HA -0.156 4.014 4.170 -0.001 0.000 0.251 379 I C 2.273 178.253 176.117 -0.228 0.000 1.139 379 I CA 0.593 61.696 61.300 -0.329 0.000 1.438 379 I CB -0.015 37.769 38.000 -0.360 0.000 1.085 379 I HN 0.057 nan 8.210 nan 0.000 0.427 380 A N 0.453 123.246 122.820 -0.046 0.000 2.119 380 A HA 0.089 4.408 4.320 -0.001 0.000 0.217 380 A C 2.422 179.974 177.584 -0.054 0.000 1.153 380 A CA 1.290 53.364 52.037 0.061 0.000 0.692 380 A CB -0.446 18.634 19.000 0.133 0.000 0.799 380 A HN 0.392 nan 8.150 nan 0.000 0.458 381 A N 0.076 122.845 122.820 -0.084 0.000 1.970 381 A HA 0.090 4.410 4.320 -0.001 0.000 0.216 381 A C 1.983 179.480 177.584 -0.145 0.000 1.170 381 A CA 1.114 53.106 52.037 -0.074 0.000 0.645 381 A CB -0.440 18.545 19.000 -0.025 0.000 0.816 381 A HN 0.463 nan 8.150 nan 0.000 0.447 382 I N -1.689 118.734 120.570 -0.244 0.000 2.202 382 I HA -0.207 3.962 4.170 -0.001 0.000 0.242 382 I C 2.182 178.085 176.117 -0.357 0.000 1.091 382 I CA 1.130 62.253 61.300 -0.295 0.000 1.368 382 I CB -0.484 37.271 38.000 -0.408 0.000 1.058 382 I HN 0.228 nan 8.210 nan 0.000 0.410 383 F N 1.224 120.893 119.950 -0.468 0.000 2.087 383 F HA -0.278 4.248 4.527 -0.001 0.000 0.299 383 F C 2.772 178.115 175.800 -0.761 0.000 1.100 383 F CA 1.795 59.340 58.000 -0.758 0.000 1.226 383 F CB -0.767 37.412 39.000 -1.369 0.000 0.983 383 F HN -0.055 nan 8.300 nan 0.000 0.479 384 R N 0.162 120.396 120.500 -0.444 0.000 2.091 384 R HA -0.194 4.145 4.340 -0.001 0.000 0.238 384 R C 2.156 178.461 176.300 0.009 0.000 1.136 384 R CA 1.696 57.743 56.100 -0.088 0.000 0.959 384 R CB -0.274 30.032 30.300 0.009 0.000 0.856 384 R HN 0.367 nan 8.270 nan 0.000 0.437 385 Q N -0.950 118.786 119.800 -0.105 0.000 2.167 385 Q HA -0.045 4.294 4.340 -0.001 0.000 0.202 385 Q C 1.676 177.464 176.000 -0.355 0.000 0.970 385 Q CA 1.364 57.085 55.803 -0.136 0.000 0.855 385 Q CB 0.111 28.779 28.738 -0.116 0.000 0.911 385 Q HN 0.414 nan 8.270 nan 0.000 0.438 386 A N -0.274 122.240 122.820 -0.511 0.000 2.238 386 A HA 0.057 4.376 4.320 -0.001 0.000 0.208 386 A C 0.415 178.021 177.584 0.035 0.000 1.177 386 A CA -0.230 51.490 52.037 -0.528 0.000 0.804 386 A CB -0.174 18.594 19.000 -0.388 0.000 0.823 386 A HN 0.245 nan 8.150 nan 0.000 0.482 387 F N 0.000 119.957 119.950 0.012 0.000 2.286 387 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 387 F CA 0.000 58.086 58.000 0.143 0.000 1.383 387 F CB 0.000 39.129 39.000 0.215 0.000 1.145 387 F HN 0.000 nan 8.300 nan 0.000 0.574