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 3ffc_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFDT AMSRPGRGEP RFISVGYVDD TQFVRFDSDA ASPREEPRAP DATA SEQUENCE WIEQEGPEYW DRNTQIFKTN TQTDRESLRN LRGYYNQSEA GSHTLQSMYG DATA SEQUENCE cDVGPDGRLL RGHNQYAYDG KDYIALNEDL RSWTAADTAA QITQRKWEAA DATA SEQUENCE RVAEQDRAYL EGTcVEWLRR YLENGKDTLE RADPPKTHVT HHPISDHEAT DATA SEQUENCE LRcWALGFYP AEITLTWQRD GEDQTQDTEL VETRPAGDRT FQKWAAVVVP DATA SEQUENCE SGEEQRYTcH VQHEGLPKPL TLRWEPS 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.756 174.900 -0.240 0.000 0.946 1 G CA 0.000 45.035 45.100 -0.108 0.000 0.502 2 S N 0.795 116.311 115.700 -0.307 0.000 2.601 2 S HA 0.693 5.163 4.470 -0.001 0.000 0.271 2 S C -0.683 173.588 174.600 -0.548 0.000 1.305 2 S CA -0.323 57.727 58.200 -0.251 0.000 1.022 2 S CB 0.394 63.524 63.200 -0.117 0.000 0.940 2 S HN 0.485 nan 8.310 nan 0.000 0.525 3 H N -0.025 119.071 119.070 0.043 0.000 2.985 3 H HA 0.541 5.096 4.556 -0.001 0.000 0.360 3 H C -0.829 174.549 175.328 0.084 0.000 1.221 3 H CA -0.779 55.307 56.048 0.063 0.000 1.121 3 H CB 1.786 31.583 29.762 0.059 0.000 1.854 3 H HN 0.650 nan 8.280 nan 0.000 0.551 4 S N 0.816 116.661 115.700 0.243 0.000 2.536 4 S HA 0.572 5.041 4.470 -0.001 0.000 0.287 4 S C -0.518 174.223 174.600 0.234 0.000 1.101 4 S CA -0.919 57.404 58.200 0.205 0.000 0.950 4 S CB 2.393 65.683 63.200 0.151 0.000 1.056 4 S HN 0.605 nan 8.310 nan 0.000 0.481 5 M N 2.687 122.431 119.600 0.240 0.000 2.227 5 M HA 0.728 5.208 4.480 -0.001 0.000 0.335 5 M C -0.929 175.515 176.300 0.240 0.000 1.053 5 M CA -0.363 55.103 55.300 0.277 0.000 0.973 5 M CB 1.417 34.212 32.600 0.327 0.000 1.623 5 M HN 0.869 nan 8.290 nan 0.000 0.434 6 R N 2.930 123.547 120.500 0.194 0.000 2.673 6 R HA 0.560 4.900 4.340 -0.001 0.000 0.281 6 R C -2.358 173.859 176.300 -0.137 0.000 0.991 6 R CA -0.353 55.745 56.100 -0.003 0.000 0.896 6 R CB 1.548 31.790 30.300 -0.096 0.000 1.201 6 R HN 0.720 nan 8.270 nan 0.000 0.457 7 Y N 2.775 122.815 120.300 -0.434 0.000 2.409 7 Y HA 0.520 5.069 4.550 -0.001 0.000 0.339 7 Y C -0.736 174.805 175.900 -0.598 0.000 1.033 7 Y CA -0.387 57.447 58.100 -0.443 0.000 1.094 7 Y CB 1.595 39.528 38.460 -0.880 0.000 1.210 7 Y HN 0.422 nan 8.280 nan 0.000 0.456 8 F N 2.289 122.306 119.950 0.111 0.000 2.460 8 F HA 0.390 4.916 4.527 -0.001 0.000 0.341 8 F C -0.659 175.239 175.800 0.163 0.000 1.130 8 F CA -0.893 57.177 58.000 0.117 0.000 0.962 8 F CB 1.239 40.326 39.000 0.145 0.000 1.171 8 F HN 0.389 nan 8.300 nan 0.000 0.436 9 D N 1.292 121.869 120.400 0.295 0.000 2.342 9 D HA 0.656 5.295 4.640 -0.001 0.000 0.243 9 D C -0.703 175.765 176.300 0.280 0.000 1.019 9 D CA -0.354 53.828 54.000 0.302 0.000 0.864 9 D CB 2.193 43.174 40.800 0.301 0.000 1.315 9 D HN 0.363 nan 8.370 nan 0.000 0.468 10 T N -0.177 114.552 114.554 0.291 0.000 2.912 10 T HA 0.825 5.174 4.350 -0.001 0.000 0.299 10 T C -1.058 173.805 174.700 0.271 0.000 1.052 10 T CA -0.896 61.351 62.100 0.244 0.000 0.996 10 T CB 1.863 70.843 68.868 0.187 0.000 1.070 10 T HN 0.353 nan 8.240 nan 0.000 0.465 11 A N 3.143 126.097 122.820 0.223 0.000 2.385 11 A HA 0.772 5.091 4.320 -0.001 0.000 0.290 11 A C -0.780 176.832 177.584 0.046 0.000 1.094 11 A CA -0.655 51.486 52.037 0.173 0.000 0.729 11 A CB 1.176 20.396 19.000 0.367 0.000 1.194 11 A HN 0.818 nan 8.150 nan 0.000 0.442 12 M N 3.453 122.994 119.600 -0.099 0.000 2.134 12 M HA 0.364 4.844 4.480 -0.001 0.000 0.310 12 M C 0.204 176.422 176.300 -0.137 0.000 0.966 12 M CA -0.342 54.913 55.300 -0.074 0.000 0.922 12 M CB 1.700 34.259 32.600 -0.069 0.000 1.537 12 M HN 0.887 nan 8.290 nan 0.000 0.424 13 S N 5.140 120.803 115.700 -0.061 0.000 2.592 13 S HA 0.495 4.965 4.470 -0.001 0.000 0.271 13 S C -0.105 174.448 174.600 -0.078 0.000 1.326 13 S CA -0.503 57.658 58.200 -0.064 0.000 1.024 13 S CB 1.036 64.248 63.200 0.021 0.000 0.921 13 S HN 0.844 nan 8.310 nan 0.000 0.527 14 R N 0.917 121.373 120.500 -0.074 0.000 2.674 14 R HA 0.294 4.634 4.340 -0.001 0.000 0.270 14 R C -2.897 173.376 176.300 -0.046 0.000 1.492 14 R CA -1.526 54.533 56.100 -0.067 0.000 1.624 14 R CB 0.825 31.081 30.300 -0.073 0.000 1.307 14 R HN 0.538 nan 8.270 nan 0.000 0.683 15 P HA -0.072 nan 4.420 nan 0.000 0.262 15 P C 0.893 178.180 177.300 -0.021 0.000 1.182 15 P CA 1.237 64.326 63.100 -0.019 0.000 0.761 15 P CB 0.804 32.498 31.700 -0.011 0.000 0.795 16 G N 3.334 112.125 108.800 -0.014 0.000 2.168 16 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.263 16 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.263 16 G C 1.060 175.950 174.900 -0.016 0.000 0.977 16 G CA 0.353 45.445 45.100 -0.013 0.000 0.659 16 G HN 0.583 nan 8.290 nan 0.000 0.533 17 R N -0.815 119.673 120.500 -0.020 0.000 2.276 17 R HA 0.472 4.811 4.340 -0.001 0.000 0.195 17 R C 1.348 177.637 176.300 -0.018 0.000 0.908 17 R CA 0.932 57.019 56.100 -0.021 0.000 1.083 17 R CB 0.831 31.114 30.300 -0.029 0.000 1.182 17 R HN 0.821 nan 8.270 nan 0.000 0.608 18 G N 0.191 108.978 108.800 -0.021 0.000 2.392 18 G HA2 0.084 4.043 3.960 -0.001 0.000 0.260 18 G HA3 0.084 4.043 3.960 -0.001 0.000 0.260 18 G C -1.552 173.336 174.900 -0.020 0.000 1.226 18 G CA -0.715 44.376 45.100 -0.015 0.000 0.913 18 G HN -0.115 nan 8.290 nan 0.000 0.483 19 E N 0.955 121.146 120.200 -0.015 0.000 2.318 19 E HA 0.482 4.832 4.350 -0.001 0.000 0.265 19 E C -2.163 174.367 176.600 -0.117 0.000 1.069 19 E CA -1.684 54.706 56.400 -0.017 0.000 0.893 19 E CB 0.654 30.382 29.700 0.047 0.000 1.076 19 E HN 0.109 nan 8.360 nan 0.000 0.414 20 P HA -0.008 nan 4.420 nan 0.000 0.266 20 P C -0.264 176.552 177.300 -0.806 0.000 1.193 20 P CA 0.094 62.877 63.100 -0.528 0.000 0.770 20 P CB 0.413 31.691 31.700 -0.704 0.000 0.836 21 R N 2.830 122.975 120.500 -0.592 0.000 2.234 21 R HA 0.391 4.730 4.340 -0.001 0.000 0.324 21 R C -1.287 174.750 176.300 -0.438 0.000 1.054 21 R CA 0.130 56.011 56.100 -0.365 0.000 0.912 21 R CB -0.711 29.499 30.300 -0.149 0.000 1.030 21 R HN 0.299 nan 8.270 nan 0.000 0.455 22 F N 5.996 126.030 119.950 0.140 0.000 2.449 22 F HA 0.506 5.033 4.527 -0.001 0.000 0.342 22 F C -0.074 175.970 175.800 0.406 0.000 1.127 22 F CA -0.811 57.311 58.000 0.203 0.000 0.975 22 F CB 1.292 40.319 39.000 0.045 0.000 1.146 22 F HN 0.239 nan 8.300 nan 0.000 0.444 23 I N 1.945 122.823 120.570 0.514 0.000 2.689 23 I HA 0.537 4.706 4.170 -0.001 0.000 0.299 23 I C -0.539 175.819 176.117 0.402 0.000 1.059 23 I CA -0.665 60.861 61.300 0.378 0.000 1.055 23 I CB 2.394 40.526 38.000 0.221 0.000 1.243 23 I HN 0.490 nan 8.210 nan 0.000 0.425 24 S N 4.687 120.539 115.700 0.252 0.000 2.680 24 S HA 0.438 4.908 4.470 -0.001 0.000 0.262 24 S C -1.538 173.187 174.600 0.208 0.000 1.138 24 S CA -0.499 57.866 58.200 0.274 0.000 1.072 24 S CB 1.216 64.605 63.200 0.315 0.000 1.097 24 S HN 0.459 nan 8.310 nan 0.000 0.468 25 V N 4.822 124.858 119.914 0.204 0.000 2.459 25 V HA 0.960 5.079 4.120 -0.001 0.000 0.295 25 V C 0.365 176.441 176.094 -0.031 0.000 1.029 25 V CA 0.155 62.458 62.300 0.006 0.000 0.874 25 V CB 1.344 33.134 31.823 -0.054 0.000 0.985 25 V HN 0.953 nan 8.190 nan 0.000 0.438 26 G N 5.153 113.648 108.800 -0.509 0.000 2.416 26 G HA2 0.662 4.621 3.960 -0.001 0.000 0.329 26 G HA3 0.662 4.621 3.960 -0.001 0.000 0.329 26 G C -1.865 172.640 174.900 -0.659 0.000 1.173 26 G CA -0.435 44.156 45.100 -0.849 0.000 0.929 26 G HN 0.682 nan 8.290 nan 0.000 0.475 27 Y N 0.327 120.706 120.300 0.131 0.000 2.425 27 Y HA 0.468 5.017 4.550 -0.001 0.000 0.344 27 Y C -0.028 176.164 175.900 0.486 0.000 0.969 27 Y CA -0.955 57.391 58.100 0.409 0.000 1.052 27 Y CB 2.647 41.294 38.460 0.311 0.000 1.215 27 Y HN 0.328 nan 8.280 nan 0.000 0.451 28 V N 4.408 124.669 119.914 0.579 0.000 2.350 28 V HA 0.233 4.353 4.120 -0.001 0.000 0.276 28 V C -0.060 176.271 176.094 0.395 0.000 1.028 28 V CA -0.548 61.952 62.300 0.334 0.000 0.860 28 V CB 0.503 32.396 31.823 0.115 0.000 0.990 28 V HN 0.967 nan 8.190 nan 0.000 0.453 29 D N 3.760 124.364 120.400 0.340 0.000 3.771 29 D HA -0.233 4.406 4.640 -0.001 0.000 0.145 29 D C 0.424 176.903 176.300 0.299 0.000 0.892 29 D CA 1.863 56.035 54.000 0.287 0.000 1.080 29 D CB -0.356 40.636 40.800 0.320 0.000 0.498 29 D HN 0.721 nan 8.370 nan 0.000 0.499 30 D N 0.559 121.155 120.400 0.327 0.000 2.525 30 D HA 0.207 4.846 4.640 -0.001 0.000 0.229 30 D C -0.451 176.252 176.300 0.672 0.000 1.202 30 D CA 0.320 54.538 54.000 0.364 0.000 0.828 30 D CB 0.325 41.190 40.800 0.109 0.000 1.008 30 D HN 0.029 nan 8.370 nan 0.000 0.493 31 T N 0.905 115.858 114.554 0.664 0.000 2.809 31 T HA 0.182 4.531 4.350 -0.001 0.000 0.296 31 T C 0.030 175.003 174.700 0.455 0.000 1.015 31 T CA -0.620 61.804 62.100 0.541 0.000 0.954 31 T CB 1.944 71.085 68.868 0.454 0.000 0.950 31 T HN 0.009 nan 8.240 nan 0.000 0.450 32 Q N 3.217 123.146 119.800 0.215 0.000 2.271 32 Q HA 0.183 4.522 4.340 -0.001 0.000 0.273 32 Q C 0.034 175.975 176.000 -0.098 0.000 1.051 32 Q CA -0.002 55.632 55.803 -0.282 0.000 0.901 32 Q CB 0.204 28.696 28.738 -0.410 0.000 1.174 32 Q HN 0.817 nan 8.270 nan 0.000 0.385 33 F N 2.752 122.533 119.950 -0.281 0.000 2.680 33 F HA 0.464 4.991 4.527 -0.001 0.000 0.290 33 F C -0.454 175.122 175.800 -0.373 0.000 1.114 33 F CA -0.480 57.301 58.000 -0.365 0.000 1.333 33 F CB 0.641 39.412 39.000 -0.381 0.000 1.091 33 F HN 0.295 nan 8.300 nan 0.000 0.606 34 V N 1.771 121.075 119.914 -1.016 0.000 2.808 34 V HA 0.589 4.708 4.120 -0.001 0.000 0.308 34 V C -1.407 174.368 176.094 -0.531 0.000 1.099 34 V CA -0.799 61.089 62.300 -0.686 0.000 0.920 34 V CB 2.231 33.707 31.823 -0.578 0.000 1.014 34 V HN 0.425 nan 8.190 nan 0.000 0.425 35 R N 4.999 125.231 120.500 -0.448 0.000 2.574 35 R HA 0.651 4.990 4.340 -0.001 0.000 0.288 35 R C -2.308 173.651 176.300 -0.570 0.000 1.004 35 R CA -0.405 55.481 56.100 -0.356 0.000 0.895 35 R CB 1.691 31.836 30.300 -0.259 0.000 1.191 35 R HN 0.524 nan 8.270 nan 0.000 0.444 36 F N 2.023 121.765 119.950 -0.346 0.000 2.495 36 F HA 0.418 4.944 4.527 -0.001 0.000 0.327 36 F C -0.285 175.158 175.800 -0.595 0.000 1.103 36 F CA -0.621 56.965 58.000 -0.689 0.000 0.949 36 F CB 2.193 40.299 39.000 -1.490 0.000 1.142 36 F HN 0.486 nan 8.300 nan 0.000 0.457 37 D N 0.212 120.523 120.400 -0.148 0.000 2.764 37 D HA 0.136 4.775 4.640 -0.001 0.000 0.227 37 D C 0.557 177.050 176.300 0.321 0.000 1.347 37 D CA -0.240 53.850 54.000 0.150 0.000 0.953 37 D CB 1.746 42.592 40.800 0.077 0.000 1.476 37 D HN 0.404 nan 8.370 nan 0.000 0.585 38 S N 2.593 118.610 115.700 0.529 0.000 2.419 38 S HA -0.188 4.281 4.470 -0.001 0.000 0.235 38 S C 0.922 175.672 174.600 0.251 0.000 1.019 38 S CA 0.870 59.342 58.200 0.454 0.000 0.982 38 S CB -0.079 63.436 63.200 0.526 0.000 0.789 38 S HN 0.402 nan 8.310 nan 0.000 0.490 39 D N 2.236 122.745 120.400 0.182 0.000 2.826 39 D HA 0.547 5.186 4.640 -0.001 0.000 0.247 39 D C 1.471 177.827 176.300 0.092 0.000 1.238 39 D CA 0.605 54.669 54.000 0.107 0.000 0.894 39 D CB -0.341 40.501 40.800 0.070 0.000 1.100 39 D HN 0.478 nan 8.370 nan 0.000 0.453 40 A N 1.460 124.349 122.820 0.115 0.000 4.346 40 A HA -0.264 4.056 4.320 -0.001 0.000 0.347 40 A C 1.393 179.009 177.584 0.053 0.000 1.963 40 A CA 2.937 55.028 52.037 0.091 0.000 0.814 40 A CB -1.406 17.641 19.000 0.078 0.000 1.285 40 A HN 1.465 nan 8.150 nan 0.000 0.412 41 A N -2.926 119.914 122.820 0.035 0.000 2.773 41 A HA 0.486 4.805 4.320 -0.001 0.000 0.277 41 A C 1.030 178.612 177.584 -0.004 0.000 1.374 41 A CA 1.572 53.615 52.037 0.011 0.000 0.725 41 A CB -1.828 17.174 19.000 0.004 0.000 1.108 41 A HN 3.010 nan 8.150 nan 0.000 0.392 42 S N -0.924 114.776 115.700 -0.000 0.000 3.162 42 S HA 0.060 4.530 4.470 -0.001 0.000 0.837 42 S C -2.793 171.804 174.600 -0.004 0.000 1.008 42 S CA 0.165 58.358 58.200 -0.011 0.000 1.262 42 S CB -0.447 62.734 63.200 -0.031 0.000 0.884 42 S HN 1.457 nan 8.310 nan 0.000 0.257 43 P HA 0.313 nan 4.420 nan 0.000 0.244 43 P C 0.388 177.681 177.300 -0.013 0.000 1.723 43 P CA 0.293 63.393 63.100 -0.000 0.000 1.110 43 P CB -0.557 31.138 31.700 -0.008 0.000 1.972 44 R N -0.172 120.331 120.500 0.006 0.000 3.863 44 R HA -0.188 4.151 4.340 -0.001 0.000 0.313 44 R C 0.422 176.655 176.300 -0.112 0.000 1.202 44 R CA 0.480 56.569 56.100 -0.018 0.000 0.852 44 R CB -1.348 28.945 30.300 -0.011 0.000 1.292 44 R HN 0.434 nan 8.270 nan 0.000 0.519 45 E N 1.862 122.009 120.200 -0.087 0.000 2.346 45 E HA 0.014 4.363 4.350 -0.001 0.000 0.317 45 E C -0.687 175.836 176.600 -0.128 0.000 1.404 45 E CA 0.240 56.571 56.400 -0.114 0.000 1.534 45 E CB 0.042 29.693 29.700 -0.081 0.000 1.309 45 E HN 0.154 nan 8.360 nan 0.000 0.499 46 E N 1.406 121.501 120.200 -0.176 0.000 2.133 46 E HA 0.279 4.629 4.350 -0.001 0.000 0.274 46 E C -2.466 173.985 176.600 -0.249 0.000 0.930 46 E CA -2.720 53.571 56.400 -0.183 0.000 0.770 46 E CB 1.141 30.753 29.700 -0.147 0.000 1.104 46 E HN -0.027 nan 8.360 nan 0.000 0.403 47 P HA -0.108 nan 4.420 nan 0.000 0.212 47 P C -0.984 176.140 177.300 -0.292 0.000 1.069 47 P CA 0.634 63.595 63.100 -0.231 0.000 1.331 47 P CB -0.082 31.498 31.700 -0.200 0.000 1.513 48 R N 2.030 122.334 120.500 -0.326 0.000 2.368 48 R HA 0.620 4.959 4.340 -0.001 0.000 0.302 48 R C 0.436 176.507 176.300 -0.381 0.000 1.002 48 R CA -0.776 55.101 56.100 -0.372 0.000 0.929 48 R CB 1.363 31.395 30.300 -0.447 0.000 1.073 48 R HN 0.272 nan 8.270 nan 0.000 0.464 49 A N 4.431 126.945 122.820 -0.511 0.000 2.386 49 A HA 0.246 4.566 4.320 -0.001 0.000 0.248 49 A C -1.625 175.576 177.584 -0.639 0.000 1.082 49 A CA -1.328 50.305 52.037 -0.673 0.000 0.789 49 A CB 0.118 18.382 19.000 -1.226 0.000 1.025 49 A HN 0.538 nan 8.150 nan 0.000 0.490 50 P HA -0.170 nan 4.420 nan 0.000 0.216 50 P C 1.180 178.392 177.300 -0.146 0.000 1.150 50 P CA 1.831 64.805 63.100 -0.210 0.000 0.843 50 P CB -0.087 31.582 31.700 -0.053 0.000 0.787 51 W N -2.192 119.089 121.300 -0.032 0.000 3.180 51 W HA 0.152 4.812 4.660 -0.001 0.000 0.254 51 W C 0.839 177.349 176.519 -0.015 0.000 1.318 51 W CA 0.016 57.351 57.345 -0.018 0.000 1.608 51 W CB -1.062 28.390 29.460 -0.013 0.000 1.124 51 W HN -0.081 nan 8.180 nan 0.000 0.694 52 I N 1.315 121.707 120.570 -0.296 0.000 2.731 52 I HA -0.112 4.057 4.170 -0.001 0.000 0.260 52 I C 2.407 178.447 176.117 -0.128 0.000 1.138 52 I CA 1.145 62.322 61.300 -0.204 0.000 1.461 52 I CB -1.078 36.746 38.000 -0.294 0.000 1.128 52 I HN -0.070 nan 8.210 nan 0.000 0.438 53 E N 1.669 121.767 120.200 -0.170 0.000 2.118 53 E HA -0.265 4.085 4.350 -0.001 0.000 0.195 53 E C 2.170 178.745 176.600 -0.042 0.000 0.992 53 E CA 1.596 57.917 56.400 -0.132 0.000 0.804 53 E CB -0.222 29.381 29.700 -0.162 0.000 0.741 53 E HN 0.643 nan 8.360 nan 0.000 0.458 54 Q N 0.131 119.930 119.800 -0.000 0.000 2.226 54 Q HA -0.091 4.248 4.340 -0.001 0.000 0.204 54 Q C 0.158 176.198 176.000 0.067 0.000 0.975 54 Q CA 0.820 56.649 55.803 0.044 0.000 0.866 54 Q CB -0.267 28.517 28.738 0.076 0.000 0.915 54 Q HN 0.066 nan 8.270 nan 0.000 0.440 55 E N 1.775 122.012 120.200 0.061 0.000 2.413 55 E HA 0.119 4.468 4.350 -0.001 0.000 0.263 55 E C 0.359 177.048 176.600 0.148 0.000 1.015 55 E CA 0.645 57.096 56.400 0.087 0.000 0.916 55 E CB 0.545 30.173 29.700 -0.119 0.000 0.947 55 E HN 0.399 nan 8.360 nan 0.000 0.440 56 G N 2.730 111.659 108.800 0.215 0.000 2.712 56 G HA2 0.051 4.011 3.960 -0.001 0.000 0.258 56 G HA3 0.051 4.011 3.960 -0.001 0.000 0.258 56 G C -1.350 173.716 174.900 0.276 0.000 1.241 56 G CA -0.726 44.500 45.100 0.210 0.000 0.923 56 G HN 0.367 nan 8.290 nan 0.000 0.548 57 P HA -0.007 nan 4.420 nan 0.000 0.226 57 P C 0.870 178.351 177.300 0.301 0.000 1.153 57 P CA 0.903 64.167 63.100 0.274 0.000 0.777 57 P CB 0.381 32.191 31.700 0.183 0.000 0.794 58 E N -0.621 119.736 120.200 0.262 0.000 2.072 58 E HA -0.179 4.170 4.350 -0.001 0.000 0.190 58 E C 2.055 178.807 176.600 0.254 0.000 0.982 58 E CA 0.938 57.472 56.400 0.222 0.000 0.803 58 E CB -1.231 28.586 29.700 0.195 0.000 0.755 58 E HN 0.275 nan 8.360 nan 0.000 0.453 59 Y N 0.155 120.589 120.300 0.223 0.000 2.114 59 Y HA -0.283 4.266 4.550 -0.001 0.000 0.282 59 Y C 2.039 178.069 175.900 0.217 0.000 1.165 59 Y CA 1.889 60.119 58.100 0.216 0.000 1.148 59 Y CB -0.214 38.423 38.460 0.294 0.000 0.972 59 Y HN 0.235 nan 8.280 nan 0.000 0.504 60 W N 1.127 122.592 121.300 0.275 0.000 2.409 60 W HA -0.162 4.498 4.660 -0.001 0.000 0.299 60 W C 1.312 177.894 176.519 0.106 0.000 1.203 60 W CA 1.843 59.309 57.345 0.202 0.000 1.298 60 W CB -0.269 29.323 29.460 0.221 0.000 1.127 60 W HN 0.190 nan 8.180 nan 0.000 0.528 61 D N 0.240 120.695 120.400 0.092 0.000 2.117 61 D HA -0.186 4.453 4.640 -0.001 0.000 0.197 61 D C 2.073 178.291 176.300 -0.137 0.000 0.987 61 D CA 1.493 55.480 54.000 -0.021 0.000 0.829 61 D CB -0.369 40.476 40.800 0.075 0.000 0.961 61 D HN 0.001 nan 8.370 nan 0.000 0.460 62 R N 1.119 121.543 120.500 -0.127 0.000 2.066 62 R HA 0.038 4.378 4.340 -0.001 0.000 0.232 62 R C 1.643 177.753 176.300 -0.317 0.000 1.131 62 R CA 1.259 57.254 56.100 -0.175 0.000 0.955 62 R CB -0.652 29.576 30.300 -0.119 0.000 0.851 62 R HN 0.172 nan 8.270 nan 0.000 0.432 63 N N -0.684 117.733 118.700 -0.472 0.000 2.166 63 N HA -0.122 4.617 4.740 -0.001 0.000 0.186 63 N C 1.327 176.385 175.510 -0.753 0.000 1.019 63 N CA 1.893 54.564 53.050 -0.631 0.000 0.856 63 N CB -0.107 37.980 38.487 -0.665 0.000 0.993 63 N HN 0.305 nan 8.380 nan 0.000 0.426 64 T N 1.535 115.718 114.554 -0.618 0.000 2.708 64 T HA -0.152 4.197 4.350 -0.001 0.000 0.266 64 T C 1.958 176.503 174.700 -0.259 0.000 1.037 64 T CA 1.048 62.895 62.100 -0.421 0.000 1.146 64 T CB -0.211 68.478 68.868 -0.297 0.000 0.865 64 T HN 0.290 nan 8.240 nan 0.000 0.435 65 Q N 0.090 119.750 119.800 -0.233 0.000 2.077 65 Q HA -0.107 4.232 4.340 -0.001 0.000 0.206 65 Q C 2.346 178.218 176.000 -0.214 0.000 0.989 65 Q CA 1.496 57.193 55.803 -0.178 0.000 0.853 65 Q CB -0.386 28.266 28.738 -0.143 0.000 0.907 65 Q HN 0.551 nan 8.270 nan 0.000 0.418 66 I N -0.268 120.141 120.570 -0.267 0.000 2.286 66 I HA -0.255 3.914 4.170 -0.001 0.000 0.248 66 I C 2.079 178.028 176.117 -0.280 0.000 1.115 66 I CA 0.774 61.911 61.300 -0.272 0.000 1.392 66 I CB -0.286 37.535 38.000 -0.298 0.000 1.065 66 I HN 0.184 nan 8.210 nan 0.000 0.418 67 F N 2.319 121.962 119.950 -0.511 0.000 2.075 67 F HA -0.206 4.320 4.527 -0.001 0.000 0.297 67 F C 2.439 178.042 175.800 -0.327 0.000 1.113 67 F CA 1.690 59.405 58.000 -0.474 0.000 1.218 67 F CB -0.297 38.315 39.000 -0.647 0.000 0.984 67 F HN -0.167 nan 8.300 nan 0.000 0.472 68 K N -0.314 119.859 120.400 -0.378 0.000 2.063 68 K HA -0.140 4.179 4.320 -0.001 0.000 0.208 68 K C 2.164 178.510 176.600 -0.424 0.000 1.048 68 K CA 1.743 57.778 56.287 -0.421 0.000 0.928 68 K CB -1.259 31.123 32.500 -0.196 0.000 0.713 68 K HN 0.288 nan 8.250 nan 0.000 0.442 69 T N 1.976 116.337 114.554 -0.322 0.000 2.746 69 T HA -0.091 4.258 4.350 -0.001 0.000 0.267 69 T C 1.628 176.139 174.700 -0.315 0.000 1.039 69 T CA 1.323 63.261 62.100 -0.271 0.000 1.142 69 T CB -0.120 68.622 68.868 -0.211 0.000 0.866 69 T HN 0.187 nan 8.240 nan 0.000 0.444 70 N N 0.710 119.186 118.700 -0.374 0.000 2.188 70 N HA -0.077 4.662 4.740 -0.001 0.000 0.184 70 N C 2.280 177.521 175.510 -0.447 0.000 1.018 70 N CA 1.749 54.596 53.050 -0.338 0.000 0.858 70 N CB -0.879 37.445 38.487 -0.272 0.000 0.989 70 N HN 0.620 nan 8.380 nan 0.000 0.426 71 T N -1.251 112.841 114.554 -0.770 0.000 2.759 71 T HA -0.200 4.149 4.350 -0.001 0.000 0.269 71 T C 1.926 176.167 174.700 -0.766 0.000 1.042 71 T CA 1.305 62.678 62.100 -1.213 0.000 1.140 71 T CB -0.239 67.512 68.868 -1.861 0.000 0.864 71 T HN -0.017 nan 8.240 nan 0.000 0.455 72 Q N 0.954 120.457 119.800 -0.496 0.000 2.020 72 Q HA -0.022 4.317 4.340 -0.001 0.000 0.202 72 Q C 2.646 178.536 176.000 -0.183 0.000 0.982 72 Q CA 2.317 57.950 55.803 -0.283 0.000 0.838 72 Q CB -1.131 27.474 28.738 -0.222 0.000 0.899 72 Q HN 0.647 nan 8.270 nan 0.000 0.423 73 T N 1.132 115.583 114.554 -0.171 0.000 2.665 73 T HA -0.171 4.178 4.350 -0.001 0.000 0.268 73 T C 1.105 175.770 174.700 -0.058 0.000 1.035 73 T CA 1.596 63.638 62.100 -0.096 0.000 1.151 73 T CB -0.447 68.370 68.868 -0.085 0.000 0.862 73 T HN 0.326 nan 8.240 nan 0.000 0.438 74 D N 0.617 120.974 120.400 -0.071 0.000 2.218 74 D HA -0.034 4.605 4.640 -0.001 0.000 0.204 74 D C 2.352 178.707 176.300 0.092 0.000 0.976 74 D CA 0.731 54.756 54.000 0.041 0.000 0.853 74 D CB -0.177 40.684 40.800 0.102 0.000 0.939 74 D HN 0.412 nan 8.370 nan 0.000 0.481 75 R N 0.712 121.247 120.500 0.059 0.000 2.081 75 R HA -0.079 4.260 4.340 -0.001 0.000 0.235 75 R C 2.218 178.528 176.300 0.017 0.000 1.131 75 R CA 0.821 56.979 56.100 0.097 0.000 0.960 75 R CB -0.226 30.121 30.300 0.078 0.000 0.856 75 R HN 0.239 nan 8.270 nan 0.000 0.436 76 E N 0.711 120.898 120.200 -0.023 0.000 2.110 76 E HA -0.162 4.187 4.350 -0.001 0.000 0.193 76 E C 1.802 178.354 176.600 -0.081 0.000 0.988 76 E CA 1.269 57.638 56.400 -0.052 0.000 0.804 76 E CB 0.140 29.810 29.700 -0.050 0.000 0.745 76 E HN 0.186 nan 8.360 nan 0.000 0.458 77 S N 0.780 116.445 115.700 -0.059 0.000 2.353 77 S HA -0.155 4.314 4.470 -0.001 0.000 0.222 77 S C 2.051 176.556 174.600 -0.159 0.000 1.035 77 S CA 1.093 59.231 58.200 -0.104 0.000 1.025 77 S CB -0.294 62.882 63.200 -0.040 0.000 0.902 77 S HN 0.247 nan 8.310 nan 0.000 0.440 78 L N 1.135 122.321 121.223 -0.062 0.000 2.013 78 L HA -0.199 4.141 4.340 -0.001 0.000 0.212 78 L C 2.692 179.492 176.870 -0.116 0.000 1.073 78 L CA 1.692 56.506 54.840 -0.042 0.000 0.753 78 L CB -0.527 41.573 42.059 0.068 0.000 0.890 78 L HN 0.286 nan 8.230 nan 0.000 0.432 79 R N 0.317 120.751 120.500 -0.111 0.000 2.080 79 R HA -0.195 4.144 4.340 -0.001 0.000 0.236 79 R C 2.197 178.336 176.300 -0.268 0.000 1.137 79 R CA 2.078 58.094 56.100 -0.139 0.000 0.943 79 R CB -0.219 30.020 30.300 -0.102 0.000 0.846 79 R HN 0.385 nan 8.270 nan 0.000 0.431 80 N N 0.704 119.182 118.700 -0.370 0.000 2.120 80 N HA -0.163 4.576 4.740 -0.001 0.000 0.188 80 N C 1.716 176.557 175.510 -1.116 0.000 1.024 80 N CA 0.918 53.544 53.050 -0.707 0.000 0.852 80 N CB -0.360 37.754 38.487 -0.622 0.000 1.003 80 N HN 0.170 nan 8.380 nan 0.000 0.424 81 L N 2.040 122.816 121.223 -0.744 0.000 2.012 81 L HA -0.158 4.181 4.340 -0.001 0.000 0.210 81 L C 2.396 179.064 176.870 -0.337 0.000 1.073 81 L CA 1.628 56.095 54.840 -0.623 0.000 0.748 81 L CB -1.036 40.477 42.059 -0.910 0.000 0.891 81 L HN 0.377 nan 8.230 nan 0.000 0.431 82 R N -1.208 119.132 120.500 -0.266 0.000 2.189 82 R HA -0.017 4.323 4.340 -0.001 0.000 0.218 82 R C 2.091 178.337 176.300 -0.091 0.000 1.074 82 R CA 1.086 57.118 56.100 -0.112 0.000 0.991 82 R CB -0.951 29.287 30.300 -0.104 0.000 0.883 82 R HN 0.293 nan 8.270 nan 0.000 0.457 83 G N 0.947 109.616 108.800 -0.218 0.000 2.402 83 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.216 83 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.216 83 G C 0.746 175.595 174.900 -0.086 0.000 1.162 83 G CA 0.410 45.401 45.100 -0.181 0.000 0.777 83 G HN 0.253 nan 8.290 nan 0.000 0.539 84 Y N -0.445 119.776 120.300 -0.132 0.000 2.224 84 Y HA 0.027 4.576 4.550 -0.001 0.000 0.289 84 Y C 1.844 177.572 175.900 -0.286 0.000 1.146 84 Y CA 0.033 57.986 58.100 -0.246 0.000 1.182 84 Y CB -0.681 37.556 38.460 -0.372 0.000 0.983 84 Y HN 0.317 nan 8.280 nan 0.000 0.524 85 Y N 1.268 121.620 120.300 0.086 0.000 2.571 85 Y HA 0.120 4.669 4.550 -0.001 0.000 0.275 85 Y C 0.552 176.474 175.900 0.038 0.000 1.179 85 Y CA -0.584 57.559 58.100 0.072 0.000 1.242 85 Y CB -0.542 37.976 38.460 0.096 0.000 1.126 85 Y HN 0.207 nan 8.280 nan 0.000 0.524 86 N N 1.082 119.851 118.700 0.116 0.000 2.777 86 N HA -0.295 4.445 4.740 -0.001 0.000 0.290 86 N C -1.096 174.465 175.510 0.084 0.000 1.040 86 N CA 0.827 53.920 53.050 0.073 0.000 0.819 86 N CB -0.981 37.535 38.487 0.048 0.000 0.952 86 N HN 0.558 nan 8.380 nan 0.000 0.584 87 Q N 0.384 120.228 119.800 0.073 0.000 2.309 87 Q HA 0.436 4.775 4.340 -0.001 0.000 0.264 87 Q C 0.267 176.308 176.000 0.069 0.000 1.008 87 Q CA -0.847 55.002 55.803 0.078 0.000 0.853 87 Q CB 1.573 30.334 28.738 0.038 0.000 1.314 87 Q HN 0.658 nan 8.270 nan 0.000 0.448 88 S N 0.831 116.582 115.700 0.084 0.000 2.596 88 S HA 0.042 4.512 4.470 -0.001 0.000 0.260 88 S C 0.639 175.289 174.600 0.083 0.000 1.336 88 S CA -0.415 57.824 58.200 0.065 0.000 0.993 88 S CB 0.670 63.901 63.200 0.051 0.000 0.923 88 S HN 0.684 nan 8.310 nan 0.000 0.567 89 E N 0.646 120.878 120.200 0.053 0.000 2.338 89 E HA -0.058 4.291 4.350 -0.001 0.000 0.197 89 E C 2.091 178.723 176.600 0.053 0.000 1.007 89 E CA 0.804 57.235 56.400 0.053 0.000 0.849 89 E CB -0.384 29.333 29.700 0.027 0.000 0.774 89 E HN 0.780 nan 8.360 nan 0.000 0.506 90 A N 1.704 124.550 122.820 0.044 0.000 1.969 90 A HA 0.024 4.343 4.320 -0.001 0.000 0.218 90 A C 1.548 179.129 177.584 -0.004 0.000 1.169 90 A CA 1.011 53.059 52.037 0.018 0.000 0.635 90 A CB -0.473 18.535 19.000 0.013 0.000 0.810 90 A HN 0.238 nan 8.150 nan 0.000 0.445 91 G N -0.780 108.028 108.800 0.014 0.000 2.507 91 G HA2 0.414 4.373 3.960 -0.001 0.000 0.271 91 G HA3 0.414 4.373 3.960 -0.001 0.000 0.271 91 G C -0.085 174.647 174.900 -0.280 0.000 1.189 91 G CA 0.367 45.387 45.100 -0.134 0.000 0.859 91 G HN 0.259 nan 8.290 nan 0.000 0.542 92 S N 0.024 115.474 115.700 -0.417 0.000 2.525 92 S HA 0.531 5.000 4.470 -0.001 0.000 0.278 92 S C -0.572 173.626 174.600 -0.671 0.000 1.234 92 S CA -0.739 57.245 58.200 -0.361 0.000 1.058 92 S CB 0.255 63.326 63.200 -0.214 0.000 0.983 92 S HN 0.574 nan 8.310 nan 0.000 0.495 93 H N 1.766 120.797 119.070 -0.066 0.000 2.895 93 H HA 0.408 4.964 4.556 -0.001 0.000 0.373 93 H C -0.806 174.474 175.328 -0.080 0.000 1.174 93 H CA -0.570 55.405 56.048 -0.122 0.000 1.144 93 H CB 1.875 31.599 29.762 -0.063 0.000 1.793 93 H HN 0.499 nan 8.280 nan 0.000 0.551 94 T N 2.754 117.294 114.554 -0.023 0.000 2.792 94 T HA 0.293 4.642 4.350 -0.001 0.000 0.280 94 T C -0.270 174.501 174.700 0.119 0.000 0.990 94 T CA -0.654 61.464 62.100 0.029 0.000 0.960 94 T CB 1.326 70.190 68.868 -0.007 0.000 0.939 94 T HN 0.183 nan 8.240 nan 0.000 0.439 95 L N 3.677 125.027 121.223 0.211 0.000 2.307 95 L HA 0.598 4.937 4.340 -0.001 0.000 0.284 95 L C -0.661 176.356 176.870 0.246 0.000 1.023 95 L CA -0.040 54.967 54.840 0.278 0.000 0.810 95 L CB 1.339 43.556 42.059 0.264 0.000 1.231 95 L HN 0.645 nan 8.230 nan 0.000 0.423 96 Q N 2.701 122.659 119.800 0.264 0.000 2.397 96 Q HA 0.654 4.993 4.340 -0.001 0.000 0.275 96 Q C -1.453 174.671 176.000 0.207 0.000 1.090 96 Q CA -0.710 55.232 55.803 0.232 0.000 0.809 96 Q CB 2.369 31.226 28.738 0.198 0.000 1.362 96 Q HN 0.693 nan 8.270 nan 0.000 0.431 97 S N 1.728 117.502 115.700 0.124 0.000 2.548 97 S HA 0.802 5.272 4.470 -0.001 0.000 0.286 97 S C -1.435 173.155 174.600 -0.017 0.000 1.098 97 S CA -0.599 57.538 58.200 -0.106 0.000 0.930 97 S CB 1.160 64.271 63.200 -0.149 0.000 1.070 97 S HN 0.643 nan 8.310 nan 0.000 0.480 98 M N 4.591 124.138 119.600 -0.088 0.000 2.224 98 M HA 0.570 5.049 4.480 -0.001 0.000 0.281 98 M C -2.065 174.200 176.300 -0.058 0.000 1.025 98 M CA -0.548 54.631 55.300 -0.202 0.000 0.954 98 M CB 1.441 33.938 32.600 -0.172 0.000 1.639 98 M HN 0.856 nan 8.290 nan 0.000 0.461 99 Y N 2.257 122.470 120.300 -0.146 0.000 2.656 99 Y HA 0.965 5.514 4.550 -0.001 0.000 0.334 99 Y C -0.598 175.401 175.900 0.164 0.000 1.179 99 Y CA -0.302 57.816 58.100 0.030 0.000 1.050 99 Y CB 1.029 39.501 38.460 0.021 0.000 1.308 99 Y HN 0.933 nan 8.280 nan 0.000 0.456 100 G N -0.497 108.601 108.800 0.496 0.000 2.357 100 G HA2 0.429 4.389 3.960 -0.001 0.000 0.289 100 G HA3 0.429 4.389 3.960 -0.001 0.000 0.289 100 G C -1.565 173.585 174.900 0.416 0.000 1.302 100 G CA -0.531 44.859 45.100 0.483 0.000 0.936 100 G HN 1.788 nan 8.290 nan 0.000 0.513 101 c N -0.889 117.918 118.600 0.344 0.000 2.626 101 c HA 0.848 5.417 4.570 -0.001 0.000 0.310 101 c C -1.112 173.123 174.090 0.240 0.000 1.191 101 c CA -1.340 55.151 56.329 0.270 0.000 1.517 101 c CB 1.751 44.373 42.510 0.186 0.000 2.102 101 c HN 0.689 nan 8.230 nan 0.000 0.479 102 D N 2.515 123.042 120.400 0.212 0.000 2.329 102 D HA 0.476 5.115 4.640 -0.001 0.000 0.232 102 D C 0.284 176.654 176.300 0.117 0.000 1.088 102 D CA 0.118 54.221 54.000 0.172 0.000 0.835 102 D CB 1.946 42.855 40.800 0.181 0.000 1.078 102 D HN 0.784 nan 8.370 nan 0.000 0.495 103 V N -0.021 119.965 119.914 0.120 0.000 2.713 103 V HA 0.903 5.022 4.120 -0.001 0.000 0.307 103 V C 0.810 176.949 176.094 0.074 0.000 1.052 103 V CA -0.724 61.630 62.300 0.091 0.000 0.967 103 V CB 1.519 33.399 31.823 0.096 0.000 1.019 103 V HN 0.411 nan 8.190 nan 0.000 0.459 104 G N 1.960 110.789 108.800 0.049 0.000 2.563 104 G HA2 0.495 4.454 3.960 -0.001 0.000 0.283 104 G HA3 0.495 4.454 3.960 -0.001 0.000 0.283 104 G C -1.313 173.610 174.900 0.038 0.000 1.309 104 G CA -0.726 44.392 45.100 0.029 0.000 1.022 104 G HN 0.668 nan 8.290 nan 0.000 0.501 105 P HA -0.067 nan 4.420 nan 0.000 0.218 105 P C 0.724 178.044 177.300 0.034 0.000 1.149 105 P CA 1.272 64.387 63.100 0.024 0.000 0.817 105 P CB 0.077 31.779 31.700 0.003 0.000 0.785 106 D N -0.844 119.569 120.400 0.021 0.000 2.352 106 D HA 0.090 4.729 4.640 -0.001 0.000 0.236 106 D C 1.330 177.639 176.300 0.014 0.000 1.148 106 D CA 0.066 54.074 54.000 0.013 0.000 0.844 106 D CB -1.302 39.501 40.800 0.004 0.000 0.933 106 D HN 0.203 nan 8.370 nan 0.000 0.507 107 G N 0.655 109.474 108.800 0.031 0.000 2.200 107 G HA2 -0.374 3.586 3.960 -0.001 0.000 0.267 107 G HA3 -0.374 3.586 3.960 -0.001 0.000 0.267 107 G C 0.301 175.210 174.900 0.015 0.000 0.993 107 G CA 0.323 45.438 45.100 0.026 0.000 0.701 107 G HN 0.494 nan 8.290 nan 0.000 0.524 108 R N -1.161 119.349 120.500 0.016 0.000 2.573 108 R HA 0.627 4.967 4.340 -0.001 0.000 0.272 108 R C 0.218 176.529 176.300 0.020 0.000 1.009 108 R CA -1.133 54.972 56.100 0.009 0.000 1.059 108 R CB 1.081 31.382 30.300 0.002 0.000 1.112 108 R HN 0.158 nan 8.270 nan 0.000 0.517 109 L N 2.569 123.801 121.223 0.015 0.000 2.462 109 L HA 0.021 4.361 4.340 -0.001 0.000 0.272 109 L C 0.295 177.174 176.870 0.015 0.000 1.166 109 L CA 0.749 55.602 54.840 0.021 0.000 0.880 109 L CB 0.399 42.465 42.059 0.012 0.000 1.142 109 L HN 0.650 nan 8.230 nan 0.000 0.473 110 L N 3.778 125.016 121.223 0.025 0.000 2.262 110 L HA 0.336 4.675 4.340 -0.001 0.000 0.197 110 L C 0.816 177.683 176.870 -0.005 0.000 1.073 110 L CA 0.139 54.988 54.840 0.014 0.000 0.800 110 L CB -0.058 42.017 42.059 0.026 0.000 0.987 110 L HN 0.600 nan 8.230 nan 0.000 0.470 111 R N -0.354 120.144 120.500 -0.003 0.000 2.626 111 R HA 0.552 4.891 4.340 -0.001 0.000 0.274 111 R C -1.132 175.102 176.300 -0.110 0.000 1.031 111 R CA -0.424 55.623 56.100 -0.087 0.000 0.898 111 R CB 1.956 32.180 30.300 -0.127 0.000 1.222 111 R HN 0.044 nan 8.270 nan 0.000 0.455 112 G N 2.538 111.230 108.800 -0.181 0.000 2.415 112 G HA2 0.456 4.416 3.960 -0.001 0.000 0.327 112 G HA3 0.456 4.416 3.960 -0.001 0.000 0.327 112 G C -1.180 173.573 174.900 -0.245 0.000 1.182 112 G CA -0.294 44.750 45.100 -0.094 0.000 0.924 112 G HN 0.547 nan 8.290 nan 0.000 0.470 113 H N 0.845 119.984 119.070 0.116 0.000 2.569 113 H HA 0.511 5.067 4.556 -0.001 0.000 0.357 113 H C -0.911 174.509 175.328 0.155 0.000 1.153 113 H CA -0.720 55.394 56.048 0.111 0.000 1.193 113 H CB 2.725 32.541 29.762 0.091 0.000 1.602 113 H HN 0.531 nan 8.280 nan 0.000 0.523 114 N N 1.933 120.794 118.700 0.269 0.000 3.193 114 N HA 0.010 4.749 4.740 -0.001 0.000 0.234 114 N C -1.654 174.039 175.510 0.306 0.000 1.267 114 N CA -0.396 52.810 53.050 0.260 0.000 0.875 114 N CB 1.146 39.777 38.487 0.240 0.000 1.592 114 N HN 0.740 nan 8.380 nan 0.000 0.648 115 Q N 1.543 121.453 119.800 0.184 0.000 2.456 115 Q HA 0.553 4.892 4.340 -0.001 0.000 0.283 115 Q C -1.415 174.636 176.000 0.085 0.000 1.084 115 Q CA -0.768 55.202 55.803 0.279 0.000 0.801 115 Q CB 2.099 30.994 28.738 0.262 0.000 1.434 115 Q HN 0.374 nan 8.270 nan 0.000 0.419 116 Y N -0.500 120.009 120.300 0.348 0.000 2.499 116 Y HA 0.793 5.342 4.550 -0.001 0.000 0.347 116 Y C -0.593 175.501 175.900 0.323 0.000 0.987 116 Y CA -0.721 57.578 58.100 0.332 0.000 1.044 116 Y CB 2.806 41.489 38.460 0.371 0.000 1.245 116 Y HN 0.890 nan 8.280 nan 0.000 0.461 117 A N 1.816 124.891 122.820 0.425 0.000 2.414 117 A HA 0.674 4.993 4.320 -0.001 0.000 0.306 117 A C -2.436 175.348 177.584 0.333 0.000 1.054 117 A CA -0.677 51.572 52.037 0.353 0.000 0.724 117 A CB 1.050 20.196 19.000 0.244 0.000 1.267 117 A HN 0.629 nan 8.150 nan 0.000 0.418 118 Y N 1.531 121.910 120.300 0.131 0.000 2.341 118 Y HA 0.437 4.987 4.550 -0.001 0.000 0.338 118 Y C -0.180 175.726 175.900 0.008 0.000 0.965 118 Y CA -0.862 57.243 58.100 0.007 0.000 1.108 118 Y CB 1.089 39.472 38.460 -0.128 0.000 1.180 118 Y HN 0.890 nan 8.280 nan 0.000 0.458 119 D N 4.391 124.542 120.400 -0.414 0.000 2.701 119 D HA -0.181 4.458 4.640 -0.001 0.000 0.235 119 D C 1.123 177.355 176.300 -0.114 0.000 1.155 119 D CA 1.891 55.695 54.000 -0.326 0.000 0.649 119 D CB -1.180 39.338 40.800 -0.470 0.000 1.050 119 D HN 1.215 nan 8.370 nan 0.000 0.425 120 G N -0.642 108.147 108.800 -0.020 0.000 2.153 120 G HA2 -0.373 3.587 3.960 -0.001 0.000 0.252 120 G HA3 -0.373 3.587 3.960 -0.001 0.000 0.252 120 G C 0.265 175.199 174.900 0.057 0.000 0.994 120 G CA 0.839 45.957 45.100 0.029 0.000 0.698 120 G HN 0.612 nan 8.290 nan 0.000 0.521 121 K N 0.665 121.117 120.400 0.087 0.000 2.397 121 K HA 0.486 4.806 4.320 -0.001 0.000 0.253 121 K C -0.407 176.315 176.600 0.203 0.000 0.932 121 K CA -0.901 55.459 56.287 0.121 0.000 0.795 121 K CB 1.038 33.598 32.500 0.099 0.000 1.159 121 K HN 0.001 nan 8.250 nan 0.000 0.424 122 D N 2.961 123.477 120.400 0.194 0.000 2.488 122 D HA -0.062 4.577 4.640 -0.001 0.000 0.238 122 D C -0.082 176.402 176.300 0.308 0.000 1.138 122 D CA 0.650 54.795 54.000 0.242 0.000 0.873 122 D CB 0.569 41.481 40.800 0.188 0.000 1.183 122 D HN 0.568 nan 8.370 nan 0.000 0.458 123 Y N 2.134 122.565 120.300 0.218 0.000 2.697 123 Y HA 0.355 4.905 4.550 -0.001 0.000 0.268 123 Y C 0.052 176.044 175.900 0.155 0.000 1.092 123 Y CA -0.059 58.158 58.100 0.195 0.000 1.304 123 Y CB 0.792 39.383 38.460 0.220 0.000 1.446 123 Y HN 0.412 nan 8.280 nan 0.000 0.491 124 I N 0.799 121.574 120.570 0.342 0.000 2.775 124 I HA 0.679 4.848 4.170 -0.001 0.000 0.295 124 I C -1.874 174.561 176.117 0.530 0.000 1.287 124 I CA -0.931 60.532 61.300 0.271 0.000 1.029 124 I CB 2.047 40.090 38.000 0.071 0.000 1.282 124 I HN 0.128 nan 8.210 nan 0.000 0.426 125 A N 6.242 129.384 122.820 0.536 0.000 2.422 125 A HA 0.683 5.003 4.320 -0.001 0.000 0.302 125 A C -1.663 176.281 177.584 0.600 0.000 1.041 125 A CA -0.555 51.804 52.037 0.536 0.000 0.708 125 A CB 1.577 20.770 19.000 0.322 0.000 1.257 125 A HN 0.661 nan 8.150 nan 0.000 0.414 126 L N 2.269 123.743 121.223 0.417 0.000 2.418 126 L HA 0.216 4.555 4.340 -0.001 0.000 0.274 126 L C 0.375 177.193 176.870 -0.085 0.000 1.135 126 L CA 0.361 55.102 54.840 -0.166 0.000 0.870 126 L CB -0.520 41.374 42.059 -0.275 0.000 1.154 126 L HN 0.796 nan 8.230 nan 0.000 0.462 127 N N 3.135 121.741 118.700 -0.156 0.000 2.326 127 N HA -0.027 4.712 4.740 -0.001 0.000 0.239 127 N C 0.855 176.302 175.510 -0.106 0.000 1.301 127 N CA 0.070 53.072 53.050 -0.079 0.000 0.909 127 N CB 0.383 38.826 38.487 -0.073 0.000 1.156 127 N HN 0.725 nan 8.380 nan 0.000 0.462 128 E N 0.627 120.783 120.200 -0.073 0.000 2.160 128 E HA -0.268 4.081 4.350 -0.001 0.000 0.195 128 E C 0.764 177.306 176.600 -0.096 0.000 0.991 128 E CA 1.225 57.571 56.400 -0.091 0.000 0.810 128 E CB -0.012 29.650 29.700 -0.064 0.000 0.742 128 E HN 0.648 nan 8.360 nan 0.000 0.466 129 D N 0.463 120.809 120.400 -0.090 0.000 2.378 129 D HA -0.192 4.448 4.640 -0.001 0.000 0.222 129 D C 1.168 177.401 176.300 -0.112 0.000 0.980 129 D CA 0.434 54.382 54.000 -0.087 0.000 0.907 129 D CB -0.367 40.389 40.800 -0.072 0.000 0.899 129 D HN 0.377 nan 8.370 nan 0.000 0.527 130 L N -1.552 119.577 121.223 -0.157 0.000 4.179 130 L HA -0.274 4.066 4.340 -0.001 0.000 0.418 130 L C 1.061 177.795 176.870 -0.226 0.000 1.168 130 L CA 0.530 55.252 54.840 -0.196 0.000 0.972 130 L CB -1.658 40.328 42.059 -0.122 0.000 2.005 130 L HN 0.152 nan 8.230 nan 0.000 0.935 131 R N -1.000 119.359 120.500 -0.235 0.000 2.531 131 R HA 0.224 4.563 4.340 -0.001 0.000 0.316 131 R C 0.380 176.536 176.300 -0.241 0.000 0.955 131 R CA 0.738 56.722 56.100 -0.194 0.000 1.120 131 R CB 1.122 31.360 30.300 -0.103 0.000 1.361 131 R HN 0.476 nan 8.270 nan 0.000 0.534 132 S N -1.376 114.104 115.700 -0.367 0.000 2.638 132 S HA 0.581 5.050 4.470 -0.001 0.000 0.274 132 S C -1.521 172.804 174.600 -0.459 0.000 1.157 132 S CA -1.002 57.017 58.200 -0.301 0.000 0.826 132 S CB 1.382 64.531 63.200 -0.086 0.000 1.139 132 S HN 0.186 nan 8.310 nan 0.000 0.474 133 W N 0.251 121.598 121.300 0.078 0.000 2.761 133 W HA 0.627 5.286 4.660 -0.001 0.000 0.340 133 W C -0.645 175.910 176.519 0.060 0.000 1.072 133 W CA -0.590 56.816 57.345 0.101 0.000 1.215 133 W CB 2.176 31.720 29.460 0.140 0.000 1.420 133 W HN 0.619 nan 8.180 nan 0.000 0.519 134 T N 2.214 116.958 114.554 0.316 0.000 2.771 134 T HA 0.640 4.989 4.350 -0.001 0.000 0.281 134 T C -0.245 174.541 174.700 0.143 0.000 0.982 134 T CA -0.506 61.703 62.100 0.182 0.000 0.978 134 T CB 1.050 69.998 68.868 0.133 0.000 0.930 134 T HN 0.497 nan 8.240 nan 0.000 0.447 135 A N 2.051 124.892 122.820 0.035 0.000 2.274 135 A HA 0.725 5.044 4.320 -0.001 0.000 0.309 135 A C 1.366 178.896 177.584 -0.091 0.000 1.226 135 A CA -0.585 51.389 52.037 -0.105 0.000 0.853 135 A CB 0.423 19.310 19.000 -0.187 0.000 1.146 135 A HN 0.987 nan 8.150 nan 0.000 0.518 136 A N 2.165 124.914 122.820 -0.119 0.000 2.014 136 A HA 0.272 4.591 4.320 -0.001 0.000 0.218 136 A C 0.734 178.294 177.584 -0.040 0.000 1.163 136 A CA 1.799 53.816 52.037 -0.033 0.000 0.652 136 A CB -0.364 18.653 19.000 0.029 0.000 0.808 136 A HN 0.976 nan 8.150 nan 0.000 0.449 137 D N -5.544 114.787 120.400 -0.116 0.000 2.768 137 D HA 0.189 4.828 4.640 -0.001 0.000 0.327 137 D C 0.435 176.633 176.300 -0.169 0.000 1.302 137 D CA 0.221 54.171 54.000 -0.084 0.000 0.897 137 D CB -0.261 40.548 40.800 0.016 0.000 1.420 137 D HN -0.208 nan 8.370 nan 0.000 0.494 138 T N -0.345 114.123 114.554 -0.144 0.000 2.720 138 T HA -0.054 4.296 4.350 -0.001 0.000 0.268 138 T C 1.839 176.353 174.700 -0.310 0.000 1.037 138 T CA 2.541 64.526 62.100 -0.191 0.000 1.144 138 T CB -0.617 68.166 68.868 -0.141 0.000 0.864 138 T HN 0.581 nan 8.240 nan 0.000 0.444 139 A N 1.491 124.087 122.820 -0.373 0.000 1.883 139 A HA 0.076 4.395 4.320 -0.001 0.000 0.217 139 A C 2.626 179.864 177.584 -0.576 0.000 1.186 139 A CA 1.956 53.668 52.037 -0.541 0.000 0.624 139 A CB -1.145 17.394 19.000 -0.769 0.000 0.822 139 A HN 0.522 nan 8.150 nan 0.000 0.444 140 A N -1.052 121.386 122.820 -0.637 0.000 2.070 140 A HA -0.168 4.151 4.320 -0.001 0.000 0.220 140 A C 2.037 179.245 177.584 -0.627 0.000 1.159 140 A CA 1.565 52.995 52.037 -1.010 0.000 0.656 140 A CB -0.485 17.720 19.000 -1.326 0.000 0.800 140 A HN 0.685 nan 8.150 nan 0.000 0.453 141 Q N -0.488 119.038 119.800 -0.457 0.000 2.167 141 Q HA -0.082 4.257 4.340 -0.001 0.000 0.202 141 Q C 1.875 177.651 176.000 -0.372 0.000 0.970 141 Q CA 1.394 56.996 55.803 -0.336 0.000 0.855 141 Q CB -0.290 28.303 28.738 -0.241 0.000 0.911 141 Q HN 0.779 nan 8.270 nan 0.000 0.438 142 I N -0.023 120.253 120.570 -0.490 0.000 2.179 142 I HA -0.277 3.892 4.170 -0.001 0.000 0.242 142 I C 2.180 177.977 176.117 -0.533 0.000 1.088 142 I CA 1.189 62.175 61.300 -0.523 0.000 1.357 142 I CB -0.553 36.978 38.000 -0.783 0.000 1.051 142 I HN 0.183 nan 8.210 nan 0.000 0.409 143 T N 0.149 114.307 114.554 -0.660 0.000 2.684 143 T HA -0.313 4.037 4.350 -0.001 0.000 0.267 143 T C 1.859 176.087 174.700 -0.786 0.000 1.036 143 T CA 1.936 63.574 62.100 -0.770 0.000 1.148 143 T CB -0.354 68.045 68.868 -0.782 0.000 0.863 143 T HN 0.434 nan 8.240 nan 0.000 0.436 144 Q N 0.661 120.112 119.800 -0.581 0.000 2.061 144 Q HA -0.183 4.157 4.340 -0.001 0.000 0.204 144 Q C 2.466 178.355 176.000 -0.185 0.000 0.984 144 Q CA 1.515 57.090 55.803 -0.380 0.000 0.846 144 Q CB -0.065 28.548 28.738 -0.209 0.000 0.902 144 Q HN 0.443 nan 8.270 nan 0.000 0.421 145 R N 0.350 120.742 120.500 -0.179 0.000 2.082 145 R HA -0.158 4.181 4.340 -0.001 0.000 0.234 145 R C 2.545 178.808 176.300 -0.060 0.000 1.136 145 R CA 1.802 57.847 56.100 -0.092 0.000 0.935 145 R CB -0.343 29.890 30.300 -0.111 0.000 0.842 145 R HN 0.221 nan 8.270 nan 0.000 0.430 146 K N -0.236 120.087 120.400 -0.128 0.000 2.089 146 K HA -0.215 4.104 4.320 -0.001 0.000 0.210 146 K C 1.700 178.360 176.600 0.100 0.000 1.048 146 K CA 1.637 57.887 56.287 -0.062 0.000 0.926 146 K CB -0.064 32.343 32.500 -0.155 0.000 0.714 146 K HN 0.228 nan 8.250 nan 0.000 0.448 147 W N 1.749 122.947 121.300 -0.171 0.000 2.523 147 W HA -0.037 4.622 4.660 -0.001 0.000 0.278 147 W C 1.987 178.508 176.519 0.004 0.000 1.236 147 W CA 0.942 58.191 57.345 -0.161 0.000 1.306 147 W CB -0.469 28.723 29.460 -0.446 0.000 1.101 147 W HN 0.319 nan 8.180 nan 0.000 0.577 148 E N -0.136 120.216 120.200 0.253 0.000 2.106 148 E HA -0.107 4.242 4.350 -0.001 0.000 0.192 148 E C 2.187 178.875 176.600 0.146 0.000 0.984 148 E CA 1.418 57.959 56.400 0.236 0.000 0.806 148 E CB -0.899 28.930 29.700 0.215 0.000 0.750 148 E HN 0.039 nan 8.360 nan 0.000 0.458 149 A N 1.869 124.753 122.820 0.106 0.000 1.940 149 A HA -0.005 4.315 4.320 -0.001 0.000 0.219 149 A C 2.371 180.000 177.584 0.075 0.000 1.176 149 A CA 1.816 53.895 52.037 0.071 0.000 0.631 149 A CB -0.482 18.546 19.000 0.046 0.000 0.814 149 A HN 0.385 nan 8.150 nan 0.000 0.446 150 A N -1.863 121.018 122.820 0.101 0.000 2.308 150 A HA 0.354 4.673 4.320 -0.001 0.000 0.217 150 A C 0.965 178.586 177.584 0.062 0.000 1.216 150 A CA 0.236 52.320 52.037 0.078 0.000 0.864 150 A CB -0.183 18.876 19.000 0.099 0.000 0.902 150 A HN 0.428 nan 8.150 nan 0.000 0.499 151 R N -1.457 119.098 120.500 0.091 0.000 3.531 151 R HA -0.159 4.181 4.340 -0.001 0.000 0.280 151 R C 0.707 177.045 176.300 0.064 0.000 1.130 151 R CA 0.657 56.806 56.100 0.082 0.000 0.757 151 R CB -2.676 27.652 30.300 0.047 0.000 1.218 151 R HN 0.357 nan 8.270 nan 0.000 0.454 152 V N -0.005 119.952 119.914 0.072 0.000 2.358 152 V HA -0.281 3.838 4.120 -0.001 0.000 0.246 152 V C 2.696 178.850 176.094 0.101 0.000 1.047 152 V CA 2.353 64.629 62.300 -0.040 0.000 1.035 152 V CB -0.475 31.081 31.823 -0.445 0.000 0.658 152 V HN 0.653 nan 8.190 nan 0.000 0.452 153 A N -0.358 122.626 122.820 0.275 0.000 1.948 153 A HA -0.333 3.986 4.320 -0.001 0.000 0.220 153 A C 2.271 179.833 177.584 -0.038 0.000 1.177 153 A CA 2.304 54.348 52.037 0.012 0.000 0.636 153 A CB -0.556 18.330 19.000 -0.189 0.000 0.815 153 A HN 0.651 nan 8.150 nan 0.000 0.449 154 E N -0.457 119.744 120.200 0.002 0.000 2.110 154 E HA -0.248 4.102 4.350 -0.001 0.000 0.193 154 E C 2.158 178.756 176.600 -0.003 0.000 0.988 154 E CA 1.381 57.778 56.400 -0.006 0.000 0.804 154 E CB -0.131 29.573 29.700 0.007 0.000 0.745 154 E HN 0.807 nan 8.360 nan 0.000 0.458 155 Q N 0.064 119.859 119.800 -0.008 0.000 2.119 155 Q HA -0.141 4.198 4.340 -0.001 0.000 0.201 155 Q C 1.636 177.635 176.000 -0.001 0.000 0.972 155 Q CA 1.344 57.138 55.803 -0.015 0.000 0.847 155 Q CB 0.132 28.838 28.738 -0.054 0.000 0.903 155 Q HN 0.268 nan 8.270 nan 0.000 0.433 156 D N 0.235 120.629 120.400 -0.010 0.000 2.162 156 D HA -0.084 4.556 4.640 -0.001 0.000 0.203 156 D C 1.736 178.070 176.300 0.057 0.000 0.967 156 D CA 0.667 54.674 54.000 0.012 0.000 0.840 156 D CB -0.110 40.691 40.800 0.001 0.000 0.972 156 D HN 0.126 nan 8.370 nan 0.000 0.482 157 R N 0.880 121.383 120.500 0.004 0.000 2.091 157 R HA -0.116 4.223 4.340 -0.001 0.000 0.238 157 R C 2.103 178.423 176.300 0.032 0.000 1.136 157 R CA 1.421 57.522 56.100 0.002 0.000 0.959 157 R CB -0.116 30.164 30.300 -0.033 0.000 0.856 157 R HN 0.076 nan 8.270 nan 0.000 0.437 158 A N 0.139 122.982 122.820 0.038 0.000 1.883 158 A HA -0.255 4.064 4.320 -0.001 0.000 0.217 158 A C 2.034 179.665 177.584 0.078 0.000 1.186 158 A CA 1.589 53.654 52.037 0.046 0.000 0.624 158 A CB -0.951 18.075 19.000 0.043 0.000 0.822 158 A HN 0.654 nan 8.150 nan 0.000 0.444 159 Y N 0.271 120.575 120.300 0.007 0.000 2.200 159 Y HA -0.104 4.445 4.550 -0.001 0.000 0.290 159 Y C 1.906 177.854 175.900 0.079 0.000 1.137 159 Y CA 1.889 60.010 58.100 0.035 0.000 1.163 159 Y CB -0.201 38.251 38.460 -0.012 0.000 0.988 159 Y HN 0.208 nan 8.280 nan 0.000 0.518 160 L N -0.109 121.189 121.223 0.124 0.000 2.109 160 L HA -0.119 4.220 4.340 -0.001 0.000 0.207 160 L C 2.155 179.020 176.870 -0.007 0.000 1.086 160 L CA 1.472 56.362 54.840 0.084 0.000 0.760 160 L CB -0.384 41.770 42.059 0.159 0.000 0.910 160 L HN 0.243 nan 8.230 nan 0.000 0.437 161 E N -0.422 119.773 120.200 -0.008 0.000 2.250 161 E HA -0.011 4.338 4.350 -0.001 0.000 0.192 161 E C 1.892 178.474 176.600 -0.031 0.000 0.986 161 E CA 0.703 57.094 56.400 -0.015 0.000 0.849 161 E CB 0.134 29.829 29.700 -0.009 0.000 0.797 161 E HN 0.518 nan 8.360 nan 0.000 0.482 162 G N 0.844 109.616 108.800 -0.047 0.000 2.728 162 G HA2 -0.094 3.865 3.960 -0.001 0.000 0.223 162 G HA3 -0.094 3.865 3.960 -0.001 0.000 0.223 162 G C 1.535 176.404 174.900 -0.052 0.000 1.379 162 G CA 0.457 45.534 45.100 -0.039 0.000 0.870 162 G HN 0.050 nan 8.290 nan 0.000 0.591 163 T N 0.501 115.008 114.554 -0.080 0.000 2.708 163 T HA -0.195 4.155 4.350 -0.001 0.000 0.266 163 T C 2.312 176.992 174.700 -0.034 0.000 1.037 163 T CA 1.388 63.498 62.100 0.017 0.000 1.146 163 T CB -0.674 68.206 68.868 0.020 0.000 0.865 163 T HN 0.334 nan 8.240 nan 0.000 0.435 164 c N 1.306 119.648 118.600 -0.429 0.000 2.386 164 c HA -0.110 4.459 4.570 -0.001 0.000 0.279 164 c C 2.777 176.883 174.090 0.027 0.000 1.208 164 c CA 0.952 57.158 56.329 -0.206 0.000 1.747 164 c CB -1.262 41.109 42.510 -0.232 0.000 2.046 164 c HN 0.397 nan 8.230 nan 0.000 0.453 165 V N 0.807 120.714 119.914 -0.012 0.000 2.231 165 V HA -0.208 3.911 4.120 -0.001 0.000 0.248 165 V C 2.583 178.662 176.094 -0.025 0.000 1.054 165 V CA 2.529 64.831 62.300 0.004 0.000 1.015 165 V CB -0.962 30.854 31.823 -0.012 0.000 0.638 165 V HN 0.503 nan 8.190 nan 0.000 0.444 166 E N -0.916 119.251 120.200 -0.054 0.000 2.085 166 E HA -0.219 4.131 4.350 -0.001 0.000 0.194 166 E C 1.844 178.296 176.600 -0.248 0.000 0.994 166 E CA 1.603 57.912 56.400 -0.151 0.000 0.801 166 E CB -0.370 29.223 29.700 -0.179 0.000 0.743 166 E HN 0.771 nan 8.360 nan 0.000 0.453 167 W N -0.356 120.823 121.300 -0.202 0.000 2.476 167 W HA 0.012 4.672 4.660 -0.001 0.000 0.281 167 W C 1.971 178.084 176.519 -0.677 0.000 1.230 167 W CA 0.152 57.239 57.345 -0.432 0.000 1.287 167 W CB -0.357 28.921 29.460 -0.303 0.000 1.108 167 W HN 0.113 nan 8.180 nan 0.000 0.567 168 L N 1.589 122.767 121.223 -0.075 0.000 2.083 168 L HA -0.159 4.180 4.340 -0.001 0.000 0.209 168 L C 2.541 179.351 176.870 -0.100 0.000 1.083 168 L CA 2.098 56.942 54.840 0.006 0.000 0.752 168 L CB -0.985 41.137 42.059 0.105 0.000 0.899 168 L HN 0.071 nan 8.230 nan 0.000 0.433 169 R N -0.502 119.919 120.500 -0.132 0.000 2.073 169 R HA -0.230 4.109 4.340 -0.001 0.000 0.234 169 R C 2.415 178.602 176.300 -0.187 0.000 1.134 169 R CA 1.632 57.643 56.100 -0.148 0.000 0.952 169 R CB -0.465 29.756 30.300 -0.132 0.000 0.850 169 R HN 0.301 nan 8.270 nan 0.000 0.433 170 R N -0.159 120.186 120.500 -0.258 0.000 2.091 170 R HA -0.160 4.179 4.340 -0.001 0.000 0.238 170 R C 1.720 177.962 176.300 -0.097 0.000 1.136 170 R CA 1.862 57.819 56.100 -0.238 0.000 0.959 170 R CB -0.803 29.260 30.300 -0.395 0.000 0.856 170 R HN 0.383 nan 8.270 nan 0.000 0.437 171 Y N 0.453 120.717 120.300 -0.061 0.000 2.163 171 Y HA -0.037 4.512 4.550 -0.001 0.000 0.288 171 Y C 2.140 177.708 175.900 -0.554 0.000 1.136 171 Y CA 0.931 58.880 58.100 -0.251 0.000 1.147 171 Y CB -0.784 37.519 38.460 -0.262 0.000 0.987 171 Y HN -0.007 nan 8.280 nan 0.000 0.509 172 L N -0.275 120.774 121.223 -0.290 0.000 2.131 172 L HA -0.211 4.128 4.340 -0.001 0.000 0.210 172 L C 2.425 179.116 176.870 -0.298 0.000 1.092 172 L CA 1.603 56.207 54.840 -0.392 0.000 0.759 172 L CB -0.380 41.441 42.059 -0.396 0.000 0.903 172 L HN 0.157 nan 8.230 nan 0.000 0.435 173 E N 0.795 120.871 120.200 -0.206 0.000 2.028 173 E HA -0.184 4.165 4.350 -0.001 0.000 0.190 173 E C 1.793 178.307 176.600 -0.143 0.000 0.984 173 E CA 1.597 57.909 56.400 -0.146 0.000 0.800 173 E CB -0.105 29.530 29.700 -0.108 0.000 0.758 173 E HN 0.433 nan 8.360 nan 0.000 0.448 174 N N -1.155 117.468 118.700 -0.128 0.000 2.381 174 N HA -0.047 4.693 4.740 -0.001 0.000 0.182 174 N C 0.913 176.335 175.510 -0.146 0.000 1.025 174 N CA 0.723 53.740 53.050 -0.055 0.000 0.888 174 N CB 0.103 38.652 38.487 0.105 0.000 0.965 174 N HN 0.196 nan 8.380 nan 0.000 0.438 175 G N 1.024 109.539 108.800 -0.475 0.000 3.863 175 G HA2 0.014 3.973 3.960 -0.001 0.000 0.290 175 G HA3 0.014 3.973 3.960 -0.001 0.000 0.290 175 G C 1.044 175.698 174.900 -0.410 0.000 1.018 175 G CA -0.404 44.282 45.100 -0.690 0.000 0.824 175 G HN 0.206 nan 8.290 nan 0.000 0.507 176 K N 0.664 120.907 120.400 -0.262 0.000 2.107 176 K HA -0.208 4.111 4.320 -0.001 0.000 0.211 176 K C 1.155 177.696 176.600 -0.098 0.000 1.049 176 K CA 1.770 57.960 56.287 -0.162 0.000 0.927 176 K CB -0.243 32.194 32.500 -0.105 0.000 0.714 176 K HN 0.064 nan 8.250 nan 0.000 0.452 177 D N 0.649 121.005 120.400 -0.074 0.000 2.178 177 D HA -0.101 4.538 4.640 -0.001 0.000 0.201 177 D C 1.760 178.040 176.300 -0.032 0.000 0.980 177 D CA 1.666 55.647 54.000 -0.033 0.000 0.842 177 D CB -0.329 40.465 40.800 -0.011 0.000 0.948 177 D HN 0.378 nan 8.370 nan 0.000 0.472 178 T N 0.417 114.939 114.554 -0.053 0.000 2.866 178 T HA 0.019 4.368 4.350 -0.001 0.000 0.250 178 T C 1.767 176.415 174.700 -0.087 0.000 1.033 178 T CA 0.113 62.183 62.100 -0.050 0.000 1.145 178 T CB -0.006 68.888 68.868 0.043 0.000 0.866 178 T HN -0.031 nan 8.240 nan 0.000 0.434 179 L N 1.308 122.464 121.223 -0.112 0.000 2.240 179 L HA 0.146 4.485 4.340 -0.001 0.000 0.211 179 L C 2.287 179.218 176.870 0.102 0.000 1.106 179 L CA 1.417 56.227 54.840 -0.050 0.000 0.793 179 L CB -0.646 41.267 42.059 -0.243 0.000 0.927 179 L HN 0.188 nan 8.230 nan 0.000 0.446 180 E N -0.157 120.079 120.200 0.059 0.000 2.400 180 E HA 0.020 4.370 4.350 -0.001 0.000 0.195 180 E C 0.793 177.471 176.600 0.130 0.000 1.012 180 E CA -0.119 56.363 56.400 0.137 0.000 0.875 180 E CB 0.081 29.827 29.700 0.077 0.000 0.859 180 E HN 0.514 nan 8.360 nan 0.000 0.498 181 R N 1.023 121.579 120.500 0.092 0.000 2.697 181 R HA 0.253 4.593 4.340 -0.001 0.000 0.265 181 R C -0.368 176.061 176.300 0.214 0.000 1.009 181 R CA 0.468 56.632 56.100 0.108 0.000 1.099 181 R CB 0.331 30.661 30.300 0.050 0.000 0.965 181 R HN -0.159 nan 8.270 nan 0.000 0.428 182 A N 3.430 126.381 122.820 0.219 0.000 2.466 182 A HA 0.257 4.576 4.320 -0.001 0.000 0.291 182 A C -1.496 176.279 177.584 0.318 0.000 1.234 182 A CA -1.009 51.214 52.037 0.310 0.000 0.752 182 A CB 1.004 20.121 19.000 0.195 0.000 1.153 182 A HN 0.786 nan 8.150 nan 0.000 0.458 183 D N 4.936 125.568 120.400 0.388 0.000 2.339 183 D HA 0.339 4.979 4.640 -0.001 0.000 0.256 183 D C -2.182 174.310 176.300 0.319 0.000 1.214 183 D CA -0.949 53.229 54.000 0.297 0.000 0.877 183 D CB 1.108 42.059 40.800 0.253 0.000 1.111 183 D HN 0.315 nan 8.370 nan 0.000 0.478 184 P HA 0.185 nan 4.420 nan 0.000 0.274 184 P C -2.629 174.723 177.300 0.086 0.000 1.231 184 P CA -1.545 61.661 63.100 0.177 0.000 0.790 184 P CB 0.034 31.826 31.700 0.153 0.000 0.951 185 P HA 0.152 nan 4.420 nan 0.000 0.271 185 P C -0.609 176.758 177.300 0.111 0.000 1.220 185 P CA 0.065 63.211 63.100 0.076 0.000 0.768 185 P CB 0.324 31.955 31.700 -0.115 0.000 0.848 186 K N 1.974 122.471 120.400 0.162 0.000 2.316 186 K HA 0.339 4.658 4.320 -0.001 0.000 0.289 186 K C 0.918 177.643 176.600 0.208 0.000 1.070 186 K CA -0.206 56.173 56.287 0.154 0.000 0.928 186 K CB 0.151 32.735 32.500 0.140 0.000 1.039 186 K HN 0.479 nan 8.250 nan 0.000 0.480 187 T N 0.121 114.787 114.554 0.187 0.000 2.950 187 T HA 0.569 4.918 4.350 -0.001 0.000 0.288 187 T C -0.530 174.362 174.700 0.320 0.000 1.035 187 T CA -0.875 61.353 62.100 0.213 0.000 1.028 187 T CB 1.276 70.207 68.868 0.105 0.000 1.109 187 T HN 0.823 nan 8.240 nan 0.000 0.514 188 H N -1.942 117.246 119.070 0.197 0.000 2.984 188 H HA 0.486 5.041 4.556 -0.001 0.000 0.298 188 H C -2.287 173.251 175.328 0.350 0.000 1.378 188 H CA -0.886 55.286 56.048 0.207 0.000 1.241 188 H CB 0.616 30.461 29.762 0.138 0.000 1.894 188 H HN 0.612 nan 8.280 nan 0.000 0.511 189 V N 1.932 122.093 119.914 0.412 0.000 2.495 189 V HA 0.517 4.636 4.120 -0.001 0.000 0.298 189 V C 0.389 176.845 176.094 0.604 0.000 1.031 189 V CA -0.204 62.385 62.300 0.481 0.000 0.871 189 V CB 1.472 33.604 31.823 0.515 0.000 0.988 189 V HN 1.014 nan 8.190 nan 0.000 0.432 190 T N 0.118 114.963 114.554 0.485 0.000 2.912 190 T HA 0.530 4.879 4.350 -0.001 0.000 0.288 190 T C -0.695 173.857 174.700 -0.247 0.000 1.030 190 T CA -0.636 61.609 62.100 0.243 0.000 1.020 190 T CB 1.892 70.938 68.868 0.295 0.000 1.056 190 T HN 0.743 nan 8.240 nan 0.000 0.480 191 H N 0.836 119.344 119.070 -0.936 0.000 2.457 191 H HA 0.359 4.914 4.556 -0.001 0.000 0.335 191 H C -1.197 173.558 175.328 -0.956 0.000 1.115 191 H CA -0.444 54.924 56.048 -1.133 0.000 1.219 191 H CB 0.937 29.584 29.762 -1.858 0.000 1.471 191 H HN 0.854 nan 8.280 nan 0.000 0.491 192 H N 5.006 123.614 119.070 -0.771 0.000 2.761 192 H HA 0.239 4.794 4.556 -0.001 0.000 0.263 192 H C -2.473 172.549 175.328 -0.511 0.000 1.292 192 H CA -1.672 54.097 56.048 -0.464 0.000 1.540 192 H CB 1.039 30.613 29.762 -0.313 0.000 1.569 192 H HN 0.512 nan 8.280 nan 0.000 0.510 193 P HA -0.030 nan 4.420 nan 0.000 0.261 193 P C 0.378 177.611 177.300 -0.112 0.000 1.183 193 P CA 0.574 63.562 63.100 -0.187 0.000 0.761 193 P CB 0.837 32.525 31.700 -0.020 0.000 0.785 194 I N 0.993 121.496 120.570 -0.110 0.000 2.556 194 I HA -0.027 4.142 4.170 -0.001 0.000 0.251 194 I C 1.293 177.391 176.117 -0.032 0.000 1.105 194 I CA 0.981 62.238 61.300 -0.072 0.000 1.436 194 I CB -0.034 37.915 38.000 -0.084 0.000 1.139 194 I HN 0.408 nan 8.210 nan 0.000 0.438 195 S N -1.205 114.487 115.700 -0.014 0.000 2.880 195 S HA 0.295 4.764 4.470 -0.001 0.000 0.308 195 S C -0.001 174.612 174.600 0.022 0.000 1.195 195 S CA -0.658 57.553 58.200 0.019 0.000 0.866 195 S CB 1.093 64.325 63.200 0.054 0.000 1.254 195 S HN -0.044 nan 8.310 nan 0.000 0.571 196 D N 0.330 120.744 120.400 0.024 0.000 2.144 196 D HA -0.013 4.627 4.640 -0.001 0.000 0.200 196 D C 1.629 177.891 176.300 -0.062 0.000 0.978 196 D CA 1.455 55.436 54.000 -0.032 0.000 0.833 196 D CB -0.400 40.352 40.800 -0.080 0.000 0.961 196 D HN 0.552 nan 8.370 nan 0.000 0.470 197 H N 0.197 119.262 119.070 -0.009 0.000 2.343 197 H HA 0.163 4.718 4.556 -0.001 0.000 0.303 197 H C 0.542 175.856 175.328 -0.024 0.000 1.068 197 H CA 0.871 56.912 56.048 -0.011 0.000 1.359 197 H CB 0.660 30.413 29.762 -0.015 0.000 1.402 197 H HN 0.225 nan 8.280 nan 0.000 0.515 198 E N -0.774 119.476 120.200 0.082 0.000 2.378 198 E HA 0.693 5.043 4.350 -0.001 0.000 0.265 198 E C -1.203 175.346 176.600 -0.085 0.000 0.932 198 E CA -0.888 55.505 56.400 -0.012 0.000 0.795 198 E CB 3.021 32.703 29.700 -0.030 0.000 1.296 198 E HN 0.213 nan 8.360 nan 0.000 0.438 199 A N 0.647 123.360 122.820 -0.178 0.000 2.594 199 A HA 0.496 4.815 4.320 -0.001 0.000 0.296 199 A C -1.092 176.260 177.584 -0.387 0.000 1.061 199 A CA -0.683 51.156 52.037 -0.330 0.000 0.689 199 A CB 1.782 20.498 19.000 -0.473 0.000 1.280 199 A HN 0.386 nan 8.150 nan 0.000 0.406 200 T N 2.717 117.040 114.554 -0.385 0.000 2.743 200 T HA 0.505 4.855 4.350 -0.001 0.000 0.293 200 T C -0.093 174.380 174.700 -0.378 0.000 0.945 200 T CA 0.040 61.934 62.100 -0.343 0.000 1.030 200 T CB 0.002 68.718 68.868 -0.253 0.000 0.912 200 T HN 0.418 nan 8.240 nan 0.000 0.483 201 L N 4.011 124.965 121.223 -0.449 0.000 2.276 201 L HA 0.544 4.883 4.340 -0.001 0.000 0.286 201 L C 0.583 177.394 176.870 -0.098 0.000 1.061 201 L CA -0.614 54.025 54.840 -0.335 0.000 0.807 201 L CB 0.957 42.669 42.059 -0.579 0.000 1.177 201 L HN 0.411 nan 8.230 nan 0.000 0.429 202 R N 2.722 123.304 120.500 0.137 0.000 2.393 202 R HA 0.389 4.728 4.340 -0.001 0.000 0.315 202 R C -1.242 175.189 176.300 0.219 0.000 0.952 202 R CA -0.446 55.702 56.100 0.079 0.000 0.842 202 R CB 1.545 31.678 30.300 -0.278 0.000 1.163 202 R HN 0.704 nan 8.270 nan 0.000 0.450 203 c N 6.673 125.421 118.600 0.247 0.000 2.285 203 c HA 0.562 5.131 4.570 -0.001 0.000 0.335 203 c C -1.045 173.014 174.090 -0.052 0.000 1.267 203 c CA -0.628 55.744 56.329 0.073 0.000 1.762 203 c CB -0.641 41.700 42.510 -0.282 0.000 2.365 203 c HN 0.877 nan 8.230 nan 0.000 0.527 204 W N 4.228 125.488 121.300 -0.067 0.000 2.606 204 W HA 0.631 5.291 4.660 -0.001 0.000 0.332 204 W C -0.110 176.412 176.519 0.005 0.000 1.052 204 W CA -0.480 56.844 57.345 -0.034 0.000 1.223 204 W CB 1.546 30.820 29.460 -0.310 0.000 1.383 204 W HN 0.893 nan 8.180 nan 0.000 0.524 205 A N 4.015 127.057 122.820 0.370 0.000 2.375 205 A HA 0.765 5.084 4.320 -0.001 0.000 0.291 205 A C -1.616 176.300 177.584 0.553 0.000 1.160 205 A CA -0.486 51.741 52.037 0.316 0.000 0.747 205 A CB 0.428 19.456 19.000 0.047 0.000 1.170 205 A HN 0.483 nan 8.150 nan 0.000 0.458 206 L N 1.014 122.509 121.223 0.453 0.000 2.322 206 L HA 0.829 5.169 4.340 -0.001 0.000 0.269 206 L C 1.362 178.404 176.870 0.287 0.000 1.012 206 L CA 0.633 55.690 54.840 0.361 0.000 0.815 206 L CB 0.983 43.203 42.059 0.268 0.000 1.295 206 L HN 1.413 nan 8.230 nan 0.000 0.438 207 G N 1.284 110.152 108.800 0.113 0.000 2.225 207 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.267 207 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.267 207 G C 0.011 174.987 174.900 0.126 0.000 1.024 207 G CA 0.783 45.925 45.100 0.069 0.000 0.784 207 G HN 0.582 nan 8.290 nan 0.000 0.507 208 F N -1.427 118.586 119.950 0.105 0.000 2.377 208 F HA 0.825 5.351 4.527 -0.001 0.000 0.328 208 F C -0.100 175.902 175.800 0.337 0.000 1.094 208 F CA -2.570 55.461 58.000 0.051 0.000 1.093 208 F CB 1.040 39.828 39.000 -0.353 0.000 1.214 208 F HN 0.163 nan 8.300 nan 0.000 0.518 209 Y N 2.386 122.962 120.300 0.459 0.000 2.399 209 Y HA 0.488 5.037 4.550 -0.001 0.000 0.327 209 Y C -3.047 173.154 175.900 0.501 0.000 1.111 209 Y CA -2.421 55.968 58.100 0.481 0.000 1.047 209 Y CB 2.250 40.901 38.460 0.319 0.000 1.259 209 Y HN 0.449 nan 8.280 nan 0.000 0.434 210 P HA 0.277 nan 4.420 nan 0.000 0.279 210 P C -0.170 177.114 177.300 -0.027 0.000 1.282 210 P CA 0.278 63.043 63.100 -0.558 0.000 0.788 210 P CB 0.902 32.324 31.700 -0.463 0.000 1.139 211 A N -0.791 121.781 122.820 -0.414 0.000 2.121 211 A HA -0.094 4.225 4.320 -0.001 0.000 0.218 211 A C 1.026 178.569 177.584 -0.068 0.000 1.154 211 A CA 1.057 52.761 52.037 -0.554 0.000 0.679 211 A CB -1.047 17.138 19.000 -1.358 0.000 0.795 211 A HN 0.509 nan 8.150 nan 0.000 0.458 212 E N 0.151 120.305 120.200 -0.077 0.000 2.351 212 E HA 0.477 4.826 4.350 -0.001 0.000 0.266 212 E C -0.656 175.953 176.600 0.015 0.000 1.031 212 E CA 0.335 56.701 56.400 -0.057 0.000 0.911 212 E CB -0.058 29.578 29.700 -0.106 0.000 0.986 212 E HN 0.425 nan 8.360 nan 0.000 0.446 213 I N 2.662 123.209 120.570 -0.039 0.000 3.066 213 I HA 0.358 4.527 4.170 -0.001 0.000 0.307 213 I C -1.288 174.763 176.117 -0.109 0.000 1.366 213 I CA -0.408 60.825 61.300 -0.112 0.000 0.972 213 I CB 2.381 40.133 38.000 -0.413 0.000 1.307 213 I HN 0.364 nan 8.210 nan 0.000 0.470 214 T N 6.014 120.500 114.554 -0.114 0.000 2.949 214 T HA 0.495 4.844 4.350 -0.001 0.000 0.300 214 T C -0.950 173.695 174.700 -0.092 0.000 0.988 214 T CA -0.353 61.698 62.100 -0.083 0.000 0.993 214 T CB 0.950 69.784 68.868 -0.056 0.000 0.984 214 T HN 0.236 nan 8.240 nan 0.000 0.442 215 L N 4.283 125.454 121.223 -0.087 0.000 2.318 215 L HA 0.537 4.877 4.340 -0.001 0.000 0.277 215 L C -0.310 176.521 176.870 -0.065 0.000 1.008 215 L CA -0.522 54.259 54.840 -0.099 0.000 0.846 215 L CB 1.400 43.400 42.059 -0.099 0.000 1.220 215 L HN 0.673 nan 8.230 nan 0.000 0.423 216 T N -0.037 114.477 114.554 -0.065 0.000 2.886 216 T HA 0.384 4.734 4.350 -0.001 0.000 0.292 216 T C -0.889 173.825 174.700 0.023 0.000 1.012 216 T CA -0.582 61.530 62.100 0.019 0.000 0.982 216 T CB 1.468 70.356 68.868 0.032 0.000 1.018 216 T HN 0.290 nan 8.240 nan 0.000 0.451 217 W N 1.719 123.109 121.300 0.149 0.000 2.376 217 W HA 0.553 5.213 4.660 -0.001 0.000 0.322 217 W C 0.446 177.087 176.519 0.204 0.000 1.160 217 W CA -0.441 57.027 57.345 0.205 0.000 1.218 217 W CB 1.083 30.660 29.460 0.194 0.000 1.205 217 W HN 0.463 nan 8.180 nan 0.000 0.559 218 Q N 1.788 121.932 119.800 0.573 0.000 2.389 218 Q HA 0.402 4.742 4.340 -0.001 0.000 0.277 218 Q C -1.015 175.101 176.000 0.194 0.000 1.082 218 Q CA -1.420 54.574 55.803 0.318 0.000 0.810 218 Q CB 2.882 31.767 28.738 0.244 0.000 1.374 218 Q HN 0.329 nan 8.270 nan 0.000 0.422 219 R N 1.903 122.396 120.500 -0.013 0.000 2.247 219 R HA 0.144 4.484 4.340 -0.001 0.000 0.329 219 R C -0.775 175.459 176.300 -0.110 0.000 1.014 219 R CA 0.179 56.131 56.100 -0.246 0.000 0.907 219 R CB 0.223 30.297 30.300 -0.377 0.000 1.146 219 R HN 0.659 nan 8.270 nan 0.000 0.499 220 D N 3.093 123.454 120.400 -0.066 0.000 2.978 220 D HA -0.214 4.425 4.640 -0.001 0.000 0.205 220 D C 0.705 177.024 176.300 0.032 0.000 1.093 220 D CA 1.745 55.741 54.000 -0.008 0.000 1.006 220 D CB -0.973 39.810 40.800 -0.027 0.000 1.116 220 D HN 0.915 nan 8.370 nan 0.000 0.419 221 G N -0.581 108.254 108.800 0.059 0.000 2.316 221 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.203 221 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.203 221 G C -0.149 174.752 174.900 0.002 0.000 0.999 221 G CA 0.007 45.139 45.100 0.053 0.000 0.649 221 G HN 0.248 nan 8.290 nan 0.000 0.489 222 E N 2.805 123.003 120.200 -0.002 0.000 2.259 222 E HA 0.400 4.749 4.350 -0.001 0.000 0.281 222 E C -0.342 176.259 176.600 0.002 0.000 1.037 222 E CA -0.171 56.222 56.400 -0.012 0.000 0.854 222 E CB 0.833 30.523 29.700 -0.016 0.000 1.051 222 E HN 0.605 nan 8.360 nan 0.000 0.409 223 D N 2.432 122.829 120.400 -0.004 0.000 2.372 223 D HA 0.024 4.664 4.640 -0.001 0.000 0.243 223 D C 0.686 177.017 176.300 0.053 0.000 1.121 223 D CA -0.295 53.717 54.000 0.019 0.000 0.898 223 D CB 0.889 41.681 40.800 -0.013 0.000 1.202 223 D HN 0.152 nan 8.370 nan 0.000 0.428 224 Q N 0.761 120.623 119.800 0.104 0.000 3.028 224 Q HA 0.453 4.792 4.340 -0.001 0.000 0.204 224 Q C 0.378 176.431 176.000 0.087 0.000 1.155 224 Q CA -0.428 55.443 55.803 0.114 0.000 0.447 224 Q CB -0.018 28.833 28.738 0.188 0.000 5.412 224 Q HN 0.717 nan 8.270 nan 0.000 0.322 225 T N -1.254 113.358 114.554 0.097 0.000 6.268 225 T HA -0.138 4.211 4.350 -0.001 0.000 0.279 225 T C 1.226 175.957 174.700 0.052 0.000 2.178 225 T CA 0.757 62.898 62.100 0.069 0.000 3.728 225 T CB -1.219 67.674 68.868 0.042 0.000 0.735 225 T HN 0.362 nan 8.240 nan 0.000 0.335 226 Q N 2.242 122.068 119.800 0.043 0.000 2.170 226 Q HA 0.045 4.385 4.340 -0.001 0.000 0.203 226 Q C 1.086 177.104 176.000 0.031 0.000 0.976 226 Q CA 2.193 58.014 55.803 0.030 0.000 0.858 226 Q CB -0.357 28.395 28.738 0.024 0.000 0.907 226 Q HN 0.517 nan 8.270 nan 0.000 0.433 227 D N -0.526 119.901 120.400 0.045 0.000 2.389 227 D HA 0.062 4.701 4.640 -0.001 0.000 0.206 227 D C -0.305 176.019 176.300 0.040 0.000 1.055 227 D CA 0.301 54.321 54.000 0.034 0.000 0.856 227 D CB 0.287 41.109 40.800 0.037 0.000 0.957 227 D HN 0.075 nan 8.370 nan 0.000 0.509 228 T N 1.430 116.035 114.554 0.085 0.000 2.737 228 T HA 0.062 4.411 4.350 -0.001 0.000 0.296 228 T C 0.177 174.935 174.700 0.096 0.000 0.922 228 T CA -0.157 62.025 62.100 0.137 0.000 1.079 228 T CB 1.087 70.093 68.868 0.230 0.000 0.892 228 T HN -0.038 nan 8.240 nan 0.000 0.514 229 E N 5.090 125.351 120.200 0.102 0.000 1.963 229 E HA 0.124 4.473 4.350 -0.001 0.000 0.274 229 E C -0.434 176.173 176.600 0.011 0.000 1.061 229 E CA -0.714 55.723 56.400 0.062 0.000 0.847 229 E CB 0.227 29.982 29.700 0.092 0.000 1.083 229 E HN 0.300 nan 8.360 nan 0.000 0.402 230 L N 4.273 125.452 121.223 -0.073 0.000 2.452 230 L HA 0.188 4.527 4.340 -0.001 0.000 0.267 230 L C 0.481 177.098 176.870 -0.422 0.000 1.188 230 L CA -0.129 54.589 54.840 -0.204 0.000 0.821 230 L CB 1.069 43.050 42.059 -0.130 0.000 1.102 230 L HN 0.379 nan 8.230 nan 0.000 0.470 231 V N -0.400 119.096 119.914 -0.698 0.000 2.881 231 V HA 0.517 4.637 4.120 -0.001 0.000 0.316 231 V C 0.104 175.968 176.094 -0.383 0.000 1.070 231 V CA -1.120 60.780 62.300 -0.667 0.000 0.976 231 V CB 1.675 32.843 31.823 -1.093 0.000 1.038 231 V HN 0.791 nan 8.190 nan 0.000 0.446 232 E N 1.390 121.438 120.200 -0.253 0.000 2.366 232 E HA 0.162 4.512 4.350 -0.001 0.000 0.266 232 E C -0.104 176.437 176.600 -0.099 0.000 1.015 232 E CA -0.211 56.105 56.400 -0.140 0.000 0.906 232 E CB 0.629 30.272 29.700 -0.095 0.000 0.979 232 E HN 0.889 nan 8.360 nan 0.000 0.443 233 T N 5.164 119.693 114.554 -0.042 0.000 2.923 233 T HA -0.050 4.300 4.350 -0.001 0.000 0.304 233 T C 0.150 174.902 174.700 0.087 0.000 1.044 233 T CA 0.592 62.725 62.100 0.055 0.000 1.141 233 T CB 0.064 68.964 68.868 0.054 0.000 1.023 233 T HN 0.477 nan 8.240 nan 0.000 0.533 234 R N 2.038 122.637 120.500 0.164 0.000 2.698 234 R HA 0.563 4.902 4.340 -0.001 0.000 0.275 234 R C -3.501 172.906 176.300 0.178 0.000 1.001 234 R CA -2.571 53.621 56.100 0.155 0.000 0.896 234 R CB 1.124 31.474 30.300 0.083 0.000 1.218 234 R HN 0.244 nan 8.270 nan 0.000 0.462 235 P HA 0.098 nan 4.420 nan 0.000 0.276 235 P C 0.046 177.257 177.300 -0.149 0.000 1.230 235 P CA -0.054 62.934 63.100 -0.187 0.000 0.776 235 P CB 1.365 32.980 31.700 -0.141 0.000 0.888 236 A N 3.449 126.127 122.820 -0.236 0.000 2.014 236 A HA 0.245 4.565 4.320 -0.001 0.000 0.218 236 A C 1.740 179.257 177.584 -0.112 0.000 1.163 236 A CA 1.551 53.510 52.037 -0.129 0.000 0.652 236 A CB -1.337 17.580 19.000 -0.137 0.000 0.808 236 A HN 0.686 nan 8.150 nan 0.000 0.449 237 G N -0.203 108.500 108.800 -0.161 0.000 2.194 237 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.236 237 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.236 237 G C 0.089 174.923 174.900 -0.109 0.000 0.987 237 G CA 0.686 45.717 45.100 -0.115 0.000 0.635 237 G HN 0.889 nan 8.290 nan 0.000 0.520 238 D N -0.222 120.104 120.400 -0.124 0.000 2.755 238 D HA 0.368 5.008 4.640 -0.001 0.000 0.257 238 D C 1.050 177.282 176.300 -0.114 0.000 1.291 238 D CA -0.558 53.384 54.000 -0.098 0.000 0.836 238 D CB -0.423 40.336 40.800 -0.070 0.000 1.059 238 D HN 0.561 nan 8.370 nan 0.000 0.486 239 R N -1.648 118.761 120.500 -0.152 0.000 3.422 239 R HA -0.155 4.184 4.340 -0.001 0.000 0.267 239 R C -0.358 175.847 176.300 -0.158 0.000 1.074 239 R CA 0.897 56.911 56.100 -0.143 0.000 0.718 239 R CB -2.979 27.277 30.300 -0.073 0.000 1.157 239 R HN 0.375 nan 8.270 nan 0.000 0.440 240 T N -0.910 113.445 114.554 -0.331 0.000 2.816 240 T HA 0.765 5.115 4.350 -0.001 0.000 0.299 240 T C -1.330 172.987 174.700 -0.637 0.000 1.230 240 T CA -0.583 61.349 62.100 -0.280 0.000 1.007 240 T CB 1.281 70.096 68.868 -0.089 0.000 1.289 240 T HN 0.151 nan 8.240 nan 0.000 0.508 241 F N 0.967 120.663 119.950 -0.422 0.000 2.598 241 F HA 0.678 5.204 4.527 -0.001 0.000 0.327 241 F C 0.246 175.463 175.800 -0.971 0.000 1.057 241 F CA -0.773 56.803 58.000 -0.706 0.000 0.957 241 F CB 2.149 40.648 39.000 -0.836 0.000 1.278 241 F HN 0.320 nan 8.300 nan 0.000 0.484 242 Q N 1.408 121.062 119.800 -0.244 0.000 2.359 242 Q HA 0.549 4.888 4.340 -0.001 0.000 0.274 242 Q C -1.397 174.820 176.000 0.360 0.000 1.074 242 Q CA -1.222 54.667 55.803 0.144 0.000 0.810 242 Q CB 3.697 32.570 28.738 0.225 0.000 1.342 242 Q HN 0.490 nan 8.270 nan 0.000 0.427 243 K N 2.060 122.773 120.400 0.522 0.000 2.527 243 K HA 0.513 4.833 4.320 -0.001 0.000 0.260 243 K C -1.869 174.850 176.600 0.200 0.000 0.937 243 K CA -0.614 55.820 56.287 0.244 0.000 0.826 243 K CB 1.989 34.616 32.500 0.212 0.000 1.359 243 K HN 0.748 nan 8.250 nan 0.000 0.434 244 W N 1.229 122.477 121.300 -0.087 0.000 2.950 244 W HA 0.792 5.452 4.660 -0.001 0.000 0.340 244 W C -1.830 174.562 176.519 -0.213 0.000 1.139 244 W CA -1.104 56.060 57.345 -0.302 0.000 1.188 244 W CB 1.364 30.291 29.460 -0.889 0.000 1.426 244 W HN 0.643 nan 8.180 nan 0.000 0.531 245 A N 1.918 124.918 122.820 0.300 0.000 2.330 245 A HA 0.816 5.136 4.320 -0.001 0.000 0.313 245 A C -0.996 176.964 177.584 0.627 0.000 1.124 245 A CA -0.601 51.647 52.037 0.351 0.000 0.774 245 A CB 1.023 20.124 19.000 0.169 0.000 1.198 245 A HN 1.075 nan 8.150 nan 0.000 0.465 246 A N 1.469 124.637 122.820 0.579 0.000 2.356 246 A HA 0.859 5.179 4.320 -0.001 0.000 0.323 246 A C -0.824 176.775 177.584 0.026 0.000 1.119 246 A CA -0.687 51.523 52.037 0.288 0.000 0.790 246 A CB 1.597 20.689 19.000 0.155 0.000 1.273 246 A HN 1.918 nan 8.150 nan 0.000 0.452 247 V N 1.888 121.575 119.914 -0.377 0.000 2.971 247 V HA 0.540 4.659 4.120 -0.001 0.000 0.309 247 V C -1.068 174.727 176.094 -0.499 0.000 1.130 247 V CA -0.487 61.533 62.300 -0.466 0.000 0.964 247 V CB 2.342 33.754 31.823 -0.685 0.000 1.029 247 V HN 0.804 nan 8.190 nan 0.000 0.427 248 V N 6.273 125.976 119.914 -0.352 0.000 2.406 248 V HA 0.535 4.655 4.120 -0.001 0.000 0.272 248 V C -0.042 175.819 176.094 -0.388 0.000 1.043 248 V CA -0.086 62.021 62.300 -0.322 0.000 0.915 248 V CB 1.369 33.078 31.823 -0.190 0.000 0.988 248 V HN 0.885 nan 8.190 nan 0.000 0.466 249 V N 4.545 124.192 119.914 -0.444 0.000 2.656 249 V HA 0.729 4.848 4.120 -0.001 0.000 0.307 249 V C -2.597 173.386 176.094 -0.185 0.000 1.051 249 V CA -2.606 59.431 62.300 -0.439 0.000 0.893 249 V CB 2.115 33.440 31.823 -0.830 0.000 0.999 249 V HN 0.676 nan 8.190 nan 0.000 0.426 250 P HA 0.079 nan 4.420 nan 0.000 0.265 250 P C 0.230 177.547 177.300 0.028 0.000 1.193 250 P CA 0.508 63.618 63.100 0.018 0.000 0.765 250 P CB 0.942 32.682 31.700 0.067 0.000 0.823 251 S N 2.293 118.013 115.700 0.034 0.000 2.552 251 S HA 0.317 4.787 4.470 -0.001 0.000 0.289 251 S C 1.522 176.154 174.600 0.054 0.000 1.304 251 S CA 1.113 59.341 58.200 0.047 0.000 1.063 251 S CB -1.075 62.144 63.200 0.031 0.000 0.848 251 S HN 0.883 nan 8.310 nan 0.000 0.499 252 G N 3.957 112.801 108.800 0.072 0.000 2.279 252 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.223 252 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.223 252 G C 0.305 175.268 174.900 0.105 0.000 1.015 252 G CA 0.295 45.440 45.100 0.075 0.000 0.621 252 G HN 0.718 nan 8.290 nan 0.000 0.506 253 E N 1.054 121.330 120.200 0.126 0.000 2.437 253 E HA 0.133 4.482 4.350 -0.001 0.000 0.195 253 E C 1.459 178.225 176.600 0.277 0.000 1.029 253 E CA 0.138 56.647 56.400 0.183 0.000 0.948 253 E CB 0.202 30.024 29.700 0.203 0.000 1.082 253 E HN 0.646 nan 8.360 nan 0.000 0.456 254 E N 1.301 121.641 120.200 0.233 0.000 2.051 254 E HA -0.216 4.134 4.350 -0.001 0.000 0.192 254 E C 1.733 178.552 176.600 0.365 0.000 0.991 254 E CA 0.957 57.528 56.400 0.286 0.000 0.799 254 E CB -0.242 29.666 29.700 0.348 0.000 0.748 254 E HN 0.313 nan 8.360 nan 0.000 0.449 255 Q N 0.704 120.670 119.800 0.276 0.000 2.291 255 Q HA -0.060 4.280 4.340 -0.001 0.000 0.206 255 Q C 1.996 178.117 176.000 0.203 0.000 0.976 255 Q CA 0.707 56.644 55.803 0.223 0.000 0.875 255 Q CB -0.415 28.408 28.738 0.142 0.000 0.927 255 Q HN 0.373 nan 8.270 nan 0.000 0.450 256 R N -0.380 120.237 120.500 0.196 0.000 2.328 256 R HA -0.023 4.317 4.340 -0.001 0.000 0.207 256 R C -0.022 176.263 176.300 -0.026 0.000 1.056 256 R CA 0.399 56.533 56.100 0.056 0.000 1.016 256 R CB 0.076 30.358 30.300 -0.030 0.000 0.872 256 R HN 0.183 nan 8.270 nan 0.000 0.471 257 Y N 0.338 120.753 120.300 0.192 0.000 2.331 257 Y HA 0.182 4.731 4.550 -0.001 0.000 0.338 257 Y C 0.327 176.515 175.900 0.480 0.000 0.992 257 Y CA -0.732 57.547 58.100 0.299 0.000 1.121 257 Y CB 1.882 40.422 38.460 0.134 0.000 1.184 257 Y HN -0.127 nan 8.280 nan 0.000 0.469 258 T N -0.297 114.616 114.554 0.599 0.000 2.841 258 T HA 0.439 4.788 4.350 -0.001 0.000 0.283 258 T C -0.842 173.865 174.700 0.013 0.000 1.000 258 T CA -0.815 61.446 62.100 0.267 0.000 0.977 258 T CB 1.053 69.983 68.868 0.104 0.000 0.979 258 T HN 0.726 nan 8.240 nan 0.000 0.446 259 c N 4.744 123.040 118.600 -0.508 0.000 2.319 259 c HA 0.530 5.100 4.570 -0.001 0.000 0.335 259 c C -0.264 173.465 174.090 -0.602 0.000 1.274 259 c CA -0.436 55.403 56.329 -0.816 0.000 1.806 259 c CB -0.871 40.984 42.510 -1.092 0.000 2.329 259 c HN 0.997 nan 8.230 nan 0.000 0.524 260 H N 5.386 124.300 119.070 -0.260 0.000 2.685 260 H HA 0.362 4.918 4.556 -0.001 0.000 0.307 260 H C -0.337 174.905 175.328 -0.144 0.000 1.017 260 H CA -0.304 55.658 56.048 -0.143 0.000 1.237 260 H CB 1.274 30.987 29.762 -0.082 0.000 1.409 260 H HN 0.509 nan 8.280 nan 0.000 0.488 261 V N 3.220 123.098 119.914 -0.061 0.000 2.686 261 V HA 0.165 4.285 4.120 -0.001 0.000 0.295 261 V C 0.397 176.475 176.094 -0.027 0.000 1.057 261 V CA -0.449 61.808 62.300 -0.072 0.000 1.012 261 V CB 1.743 33.512 31.823 -0.091 0.000 1.006 261 V HN 0.657 nan 8.190 nan 0.000 0.477 262 Q N 2.622 122.399 119.800 -0.039 0.000 2.296 262 Q HA 0.414 4.753 4.340 -0.001 0.000 0.254 262 Q C -1.721 174.282 176.000 0.006 0.000 0.936 262 Q CA -0.486 55.310 55.803 -0.012 0.000 0.834 262 Q CB 1.921 30.648 28.738 -0.019 0.000 1.340 262 Q HN 1.039 nan 8.270 nan 0.000 0.428 263 H N 0.869 119.884 119.070 -0.092 0.000 3.012 263 H HA 0.255 4.811 4.556 -0.001 0.000 0.367 263 H C 0.470 175.775 175.328 -0.039 0.000 1.211 263 H CA -0.297 55.693 56.048 -0.097 0.000 1.139 263 H CB 1.634 31.315 29.762 -0.136 0.000 1.838 263 H HN 0.642 nan 8.280 nan 0.000 0.550 264 E N 2.242 121.999 120.200 -0.738 0.000 2.118 264 E HA -0.109 4.240 4.350 -0.001 0.000 0.195 264 E C 1.098 177.578 176.600 -0.199 0.000 0.992 264 E CA 1.372 57.517 56.400 -0.425 0.000 0.804 264 E CB -0.287 29.153 29.700 -0.435 0.000 0.741 264 E HN 0.813 nan 8.360 nan 0.000 0.458 265 G N 0.559 109.305 108.800 -0.091 0.000 3.314 265 G HA2 0.153 4.112 3.960 -0.001 0.000 0.238 265 G HA3 0.153 4.112 3.960 -0.001 0.000 0.238 265 G C -0.070 174.946 174.900 0.192 0.000 1.184 265 G CA -0.337 44.869 45.100 0.175 0.000 0.806 265 G HN 0.033 nan 8.290 nan 0.000 0.536 266 L N 1.537 122.848 121.223 0.146 0.000 2.298 266 L HA 0.452 4.791 4.340 -0.001 0.000 0.284 266 L C -0.970 175.933 176.870 0.055 0.000 1.013 266 L CA -2.203 52.702 54.840 0.108 0.000 0.824 266 L CB 2.077 44.204 42.059 0.113 0.000 1.221 266 L HN -0.135 nan 8.230 nan 0.000 0.418 267 P HA -0.129 nan 4.420 nan 0.000 0.215 267 P C -0.243 177.070 177.300 0.021 0.000 1.153 267 P CA 1.086 64.204 63.100 0.030 0.000 0.853 267 P CB 0.348 32.066 31.700 0.030 0.000 0.788 268 K N -1.067 119.347 120.400 0.024 0.000 2.501 268 K HA 0.468 4.787 4.320 -0.001 0.000 0.252 268 K C -2.877 173.737 176.600 0.022 0.000 0.934 268 K CA -2.531 53.768 56.287 0.019 0.000 0.797 268 K CB 1.448 33.959 32.500 0.018 0.000 1.270 268 K HN -0.283 nan 8.250 nan 0.000 0.431 269 P HA -0.076 nan 4.420 nan 0.000 0.261 269 P C -1.117 176.199 177.300 0.027 0.000 1.173 269 P CA -0.225 62.890 63.100 0.026 0.000 0.760 269 P CB 0.316 32.035 31.700 0.031 0.000 0.783 270 L N 3.748 124.978 121.223 0.011 0.000 2.334 270 L HA 0.600 4.940 4.340 -0.001 0.000 0.275 270 L C -0.102 176.730 176.870 -0.063 0.000 1.036 270 L CA 0.247 55.080 54.840 -0.013 0.000 0.807 270 L CB 1.708 43.760 42.059 -0.013 0.000 1.231 270 L HN 0.196 nan 8.230 nan 0.000 0.438 271 T N 4.583 119.081 114.554 -0.093 0.000 2.823 271 T HA 0.745 5.094 4.350 -0.001 0.000 0.279 271 T C -0.891 173.720 174.700 -0.148 0.000 0.998 271 T CA -0.237 61.734 62.100 -0.215 0.000 0.994 271 T CB 0.856 69.595 68.868 -0.215 0.000 0.960 271 T HN 0.464 nan 8.240 nan 0.000 0.448 272 L N 3.770 124.879 121.223 -0.191 0.000 2.371 272 L HA 0.751 5.090 4.340 -0.001 0.000 0.262 272 L C 0.013 176.870 176.870 -0.022 0.000 1.006 272 L CA -0.905 53.888 54.840 -0.079 0.000 0.818 272 L CB 1.933 43.954 42.059 -0.063 0.000 1.354 272 L HN 0.559 nan 8.230 nan 0.000 0.415 273 R N 0.643 121.198 120.500 0.092 0.000 2.905 273 R HA 0.372 4.711 4.340 -0.001 0.000 0.260 273 R C -1.132 175.362 176.300 0.323 0.000 1.086 273 R CA -0.775 55.467 56.100 0.236 0.000 0.978 273 R CB 1.129 31.552 30.300 0.205 0.000 1.215 273 R HN 0.767 nan 8.270 nan 0.000 0.480 274 W N 2.253 123.689 121.300 0.227 0.000 2.158 274 W HA 0.109 4.768 4.660 -0.001 0.000 0.339 274 W C -1.025 175.559 176.519 0.108 0.000 1.294 274 W CA 0.145 57.599 57.345 0.183 0.000 1.231 274 W CB 0.720 30.296 29.460 0.193 0.000 1.143 274 W HN 0.740 nan 8.180 nan 0.000 0.571 275 E N 4.669 124.418 120.200 -0.753 0.000 2.448 275 E HA 0.253 4.602 4.350 -0.001 0.000 0.288 275 E C -2.683 173.189 176.600 -1.213 0.000 0.936 275 E CA -2.054 53.854 56.400 -0.820 0.000 0.809 275 E CB 0.951 30.456 29.700 -0.326 0.000 1.408 275 E HN 0.102 nan 8.360 nan 0.000 0.393 276 P HA 0.047 nan 4.420 nan 0.000 0.263 276 P C -0.261 176.800 177.300 -0.399 0.000 1.247 276 P CA 0.150 62.747 63.100 -0.838 0.000 0.876 276 P CB 0.969 32.421 31.700 -0.413 0.000 0.928 277 S N 0.000 115.522 115.700 -0.296 0.000 2.498 277 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 277 S CA 0.000 58.097 58.200 -0.172 0.000 1.107 277 S CB 0.000 63.132 63.200 -0.114 0.000 0.593 277 S HN 0.000 nan 8.310 nan 0.000 0.517