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 3kxf_1_I DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFYT AMSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASPRTEPRAP DATA SEQUENCE WIEQEGPEYW DRNTAIFKAN TQTYRESLRN LRGYYNQSEA GSHIIQRMYG DATA SEQUENCE cDLGPDGRLL RGHDQSAYDG KDYIALNEDL SSWTAADTAA QITQRKWEAA DATA SEQUENCE RVAEARRAYL EGLcVEWLRR YLENGKETLQ RADPPKTHVT HHPVSDHEAT DATA SEQUENCE LRcWALGFYP AEITLTWQRD GEDQTQDTEL VETRPAGDRT FQKWAAVVVP DATA SEQUENCE SGEEQRYTcH VQHEGLPKPL TLRWEP 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 0.000 174.863 174.900 -0.062 0.000 0.946 1 G CA 0.000 45.043 45.100 -0.094 0.000 0.502 2 S N 0.532 116.193 115.700 -0.067 0.000 2.745 2 S HA 0.551 5.020 4.470 -0.001 0.000 0.283 2 S C -0.429 174.206 174.600 0.059 0.000 1.170 2 S CA -0.873 57.359 58.200 0.054 0.000 1.119 2 S CB 0.633 63.865 63.200 0.054 0.000 1.035 2 S HN 0.734 nan 8.310 nan 0.000 0.483 3 H N 2.033 121.134 119.070 0.052 0.000 2.852 3 H HA 0.571 5.126 4.556 -0.001 0.000 0.362 3 H C 0.980 176.361 175.328 0.087 0.000 1.122 3 H CA 0.517 56.612 56.048 0.077 0.000 1.419 3 H CB 0.552 30.359 29.762 0.074 0.000 1.401 3 H HN 0.830 nan 8.280 nan 0.000 0.609 4 S N 1.779 117.619 115.700 0.232 0.000 2.671 4 S HA 0.633 5.103 4.470 -0.001 0.000 0.299 4 S C -0.541 174.201 174.600 0.237 0.000 1.116 4 S CA -1.103 57.213 58.200 0.194 0.000 0.912 4 S CB 1.883 65.169 63.200 0.142 0.000 1.130 4 S HN 0.628 nan 8.310 nan 0.000 0.501 5 M N 1.854 121.592 119.600 0.230 0.000 2.326 5 M HA 0.612 5.091 4.480 -0.001 0.000 0.306 5 M C -1.524 174.900 176.300 0.206 0.000 1.054 5 M CA -0.431 55.034 55.300 0.276 0.000 0.922 5 M CB 1.529 34.332 32.600 0.338 0.000 1.632 5 M HN 0.726 nan 8.290 nan 0.000 0.436 6 R N 3.577 124.167 120.500 0.150 0.000 2.628 6 R HA 0.461 4.800 4.340 -0.001 0.000 0.288 6 R C -2.158 173.965 176.300 -0.295 0.000 0.980 6 R CA -0.512 55.534 56.100 -0.090 0.000 0.891 6 R CB 1.960 32.211 30.300 -0.082 0.000 1.188 6 R HN 0.742 nan 8.270 nan 0.000 0.450 7 Y N 1.740 121.684 120.300 -0.593 0.000 2.364 7 Y HA 0.456 5.005 4.550 -0.001 0.000 0.340 7 Y C -0.398 175.018 175.900 -0.807 0.000 0.975 7 Y CA -0.602 57.147 58.100 -0.586 0.000 1.089 7 Y CB 1.650 39.573 38.460 -0.895 0.000 1.192 7 Y HN 0.385 nan 8.280 nan 0.000 0.454 8 F N 3.854 123.843 119.950 0.065 0.000 2.382 8 F HA 0.369 4.896 4.527 -0.001 0.000 0.361 8 F C -1.014 174.897 175.800 0.184 0.000 1.109 8 F CA -1.180 56.857 58.000 0.061 0.000 1.031 8 F CB 0.426 39.475 39.000 0.081 0.000 1.234 8 F HN 0.312 nan 8.300 nan 0.000 0.445 9 Y N 1.211 121.582 120.300 0.118 0.000 2.308 9 Y HA 0.512 5.062 4.550 -0.001 0.000 0.329 9 Y C 0.461 176.326 175.900 -0.058 0.000 1.111 9 Y CA -1.703 56.362 58.100 -0.059 0.000 1.179 9 Y CB 1.302 39.803 38.460 0.069 0.000 1.201 9 Y HN 0.371 nan 8.280 nan 0.000 0.483 10 T N 2.557 117.068 114.554 -0.072 0.000 2.840 10 T HA 0.738 5.088 4.350 -0.001 0.000 0.287 10 T C -0.652 173.982 174.700 -0.110 0.000 0.991 10 T CA -0.725 61.353 62.100 -0.035 0.000 0.964 10 T CB 1.175 70.026 68.868 -0.030 0.000 0.954 10 T HN 0.685 nan 8.240 nan 0.000 0.438 11 A N 4.146 126.974 122.820 0.012 0.000 2.319 11 A HA 0.836 5.156 4.320 -0.001 0.000 0.310 11 A C -0.505 177.158 177.584 0.131 0.000 1.152 11 A CA -0.766 51.322 52.037 0.085 0.000 0.783 11 A CB 1.013 20.093 19.000 0.134 0.000 1.184 11 A HN 0.874 nan 8.150 nan 0.000 0.474 12 M N 3.608 123.272 119.600 0.108 0.000 2.253 12 M HA 0.444 4.924 4.480 -0.001 0.000 0.314 12 M C 0.035 176.394 176.300 0.098 0.000 1.019 12 M CA -0.372 54.984 55.300 0.093 0.000 0.932 12 M CB 1.653 34.280 32.600 0.045 0.000 1.606 12 M HN 0.813 nan 8.290 nan 0.000 0.430 13 S N 4.942 120.709 115.700 0.113 0.000 2.584 13 S HA 0.537 5.006 4.470 -0.001 0.000 0.273 13 S C -0.376 174.256 174.600 0.052 0.000 1.311 13 S CA -0.680 57.578 58.200 0.096 0.000 1.034 13 S CB 1.103 64.384 63.200 0.136 0.000 0.939 13 S HN 0.860 nan 8.310 nan 0.000 0.513 14 R N 1.822 122.346 120.500 0.039 0.000 2.474 14 R HA 0.417 4.757 4.340 -0.001 0.000 0.295 14 R C -1.590 174.716 176.300 0.009 0.000 0.980 14 R CA -1.965 54.144 56.100 0.015 0.000 0.934 14 R CB 0.962 31.270 30.300 0.013 0.000 1.101 14 R HN 0.584 nan 8.270 nan 0.000 0.469 15 P HA 0.100 nan 4.420 nan 0.000 0.238 15 P C 0.657 177.954 177.300 -0.006 0.000 1.183 15 P CA 0.409 63.502 63.100 -0.012 0.000 0.813 15 P CB 0.587 32.265 31.700 -0.038 0.000 0.944 16 G N 0.029 108.825 108.800 -0.007 0.000 2.549 16 G HA2 0.152 4.111 3.960 -0.001 0.000 0.219 16 G HA3 0.152 4.111 3.960 -0.001 0.000 0.219 16 G C 0.066 174.966 174.900 -0.001 0.000 1.677 16 G CA -0.034 45.063 45.100 -0.005 0.000 0.929 16 G HN 0.158 nan 8.290 nan 0.000 0.549 17 R N -0.941 119.559 120.500 -0.001 0.000 2.584 17 R HA 0.535 4.875 4.340 -0.001 0.000 0.276 17 R C -0.804 175.497 176.300 0.002 0.000 1.046 17 R CA 0.330 56.431 56.100 0.001 0.000 0.906 17 R CB 1.646 31.945 30.300 -0.000 0.000 1.215 17 R HN 1.128 nan 8.270 nan 0.000 0.449 18 G N 2.111 110.914 108.800 0.006 0.000 2.357 18 G HA2 -0.090 3.869 3.960 -0.001 0.000 0.643 18 G HA3 -0.090 3.869 3.960 -0.001 0.000 0.643 18 G C -1.398 173.511 174.900 0.015 0.000 1.358 18 G CA -0.984 44.120 45.100 0.007 0.000 0.986 18 G HN 0.529 nan 8.290 nan 0.000 0.620 19 E N 0.699 120.909 120.200 0.018 0.000 2.373 19 E HA 0.385 4.735 4.350 -0.001 0.000 0.263 19 E C -2.060 174.563 176.600 0.039 0.000 1.073 19 E CA -1.341 55.077 56.400 0.028 0.000 0.894 19 E CB 0.767 30.485 29.700 0.030 0.000 1.008 19 E HN 0.239 nan 8.360 nan 0.000 0.420 20 P HA -0.040 nan 4.420 nan 0.000 0.265 20 P C -0.739 176.614 177.300 0.088 0.000 1.187 20 P CA 0.444 63.589 63.100 0.074 0.000 0.766 20 P CB 0.454 32.209 31.700 0.092 0.000 0.820 21 R N 2.717 123.269 120.500 0.087 0.000 2.368 21 R HA 0.481 4.820 4.340 -0.001 0.000 0.302 21 R C -1.245 175.144 176.300 0.148 0.000 1.002 21 R CA -0.619 55.533 56.100 0.088 0.000 0.929 21 R CB 0.323 30.640 30.300 0.030 0.000 1.073 21 R HN 0.337 nan 8.270 nan 0.000 0.464 22 F N 6.043 125.984 119.950 -0.014 0.000 2.449 22 F HA 0.506 5.032 4.527 -0.001 0.000 0.342 22 F C -1.061 174.719 175.800 -0.033 0.000 1.127 22 F CA -0.846 57.124 58.000 -0.050 0.000 0.975 22 F CB 0.895 39.878 39.000 -0.028 0.000 1.146 22 F HN 0.340 nan 8.300 nan 0.000 0.444 23 I N 5.789 125.983 120.570 -0.627 0.000 2.466 23 I HA 0.650 4.819 4.170 -0.001 0.000 0.289 23 I C -0.741 174.916 176.117 -0.767 0.000 1.026 23 I CA -0.837 60.146 61.300 -0.528 0.000 1.078 23 I CB 1.781 39.624 38.000 -0.262 0.000 1.249 23 I HN 0.726 nan 8.210 nan 0.000 0.429 24 A N 6.357 128.773 122.820 -0.674 0.000 2.355 24 A HA 0.900 5.220 4.320 -0.001 0.000 0.317 24 A C -0.705 176.756 177.584 -0.204 0.000 1.094 24 A CA -0.572 51.188 52.037 -0.463 0.000 0.764 24 A CB 1.730 20.261 19.000 -0.782 0.000 1.230 24 A HN 0.588 nan 8.150 nan 0.000 0.448 25 V N -0.647 119.291 119.914 0.039 0.000 3.040 25 V HA 1.012 5.131 4.120 -0.001 0.000 0.312 25 V C 0.067 176.206 176.094 0.076 0.000 1.115 25 V CA -0.191 62.114 62.300 0.009 0.000 0.998 25 V CB 1.603 33.428 31.823 0.004 0.000 1.042 25 V HN 1.520 nan 8.190 nan 0.000 0.433 26 G N 0.960 109.571 108.800 -0.314 0.000 2.542 26 G HA2 0.706 4.666 3.960 -0.001 0.000 0.311 26 G HA3 0.706 4.666 3.960 -0.001 0.000 0.311 26 G C -2.084 172.514 174.900 -0.503 0.000 1.298 26 G CA -0.638 44.044 45.100 -0.696 0.000 0.973 26 G HN 0.695 nan 8.290 nan 0.000 0.487 27 Y N 0.431 120.767 120.300 0.059 0.000 2.462 27 Y HA 0.503 5.052 4.550 -0.001 0.000 0.346 27 Y C -0.136 176.061 175.900 0.496 0.000 0.976 27 Y CA -0.747 57.580 58.100 0.377 0.000 1.044 27 Y CB 2.982 41.654 38.460 0.353 0.000 1.230 27 Y HN 0.363 nan 8.280 nan 0.000 0.455 28 V N 4.732 125.036 119.914 0.649 0.000 2.334 28 V HA 0.234 4.353 4.120 -0.001 0.000 0.281 28 V C -0.247 176.133 176.094 0.475 0.000 1.016 28 V CA -0.759 61.819 62.300 0.463 0.000 0.832 28 V CB 0.642 32.669 31.823 0.341 0.000 0.999 28 V HN 1.010 nan 8.190 nan 0.000 0.439 29 D N 3.382 124.010 120.400 0.380 0.000 4.317 29 D HA -0.281 4.359 4.640 -0.001 0.000 0.206 29 D C 0.613 177.110 176.300 0.327 0.000 0.647 29 D CA 2.128 56.304 54.000 0.293 0.000 1.051 29 D CB -0.361 40.606 40.800 0.278 0.000 0.501 29 D HN 0.686 nan 8.370 nan 0.000 0.419 30 D N 0.841 121.462 120.400 0.369 0.000 2.538 30 D HA 0.178 4.818 4.640 -0.001 0.000 0.231 30 D C -0.421 176.281 176.300 0.669 0.000 1.229 30 D CA 0.235 54.483 54.000 0.414 0.000 0.828 30 D CB 0.572 41.467 40.800 0.158 0.000 1.035 30 D HN 0.137 nan 8.370 nan 0.000 0.495 31 T N 0.716 115.689 114.554 0.698 0.000 2.791 31 T HA 0.208 4.558 4.350 -0.001 0.000 0.288 31 T C -0.046 174.866 174.700 0.353 0.000 0.999 31 T CA -0.554 61.872 62.100 0.543 0.000 0.952 31 T CB 2.659 71.863 68.868 0.560 0.000 0.938 31 T HN -0.084 nan 8.240 nan 0.000 0.444 32 Q N 2.452 122.259 119.800 0.011 0.000 2.286 32 Q HA 0.380 4.719 4.340 -0.001 0.000 0.257 32 Q C -0.333 175.611 176.000 -0.093 0.000 0.941 32 Q CA -0.357 55.222 55.803 -0.374 0.000 0.912 32 Q CB 0.399 28.788 28.738 -0.581 0.000 1.192 32 Q HN 0.852 nan 8.270 nan 0.000 0.410 33 F N 2.013 121.790 119.950 -0.289 0.000 2.834 33 F HA 0.467 4.994 4.527 -0.001 0.000 0.332 33 F C -0.670 175.028 175.800 -0.170 0.000 1.056 33 F CA -0.446 57.356 58.000 -0.331 0.000 1.178 33 F CB 0.703 39.365 39.000 -0.562 0.000 1.037 33 F HN 0.231 nan 8.300 nan 0.000 0.580 34 V N 2.388 121.904 119.914 -0.664 0.000 2.851 34 V HA 0.710 4.830 4.120 -0.001 0.000 0.307 34 V C -1.329 174.623 176.094 -0.237 0.000 1.129 34 V CA -0.738 61.360 62.300 -0.338 0.000 0.932 34 V CB 2.319 33.960 31.823 -0.303 0.000 1.024 34 V HN 0.543 nan 8.190 nan 0.000 0.426 35 R N 4.532 124.983 120.500 -0.083 0.000 2.855 35 R HA 0.877 5.216 4.340 -0.001 0.000 0.266 35 R C -1.891 174.392 176.300 -0.028 0.000 1.034 35 R CA -0.716 55.321 56.100 -0.104 0.000 0.944 35 R CB 2.085 32.308 30.300 -0.129 0.000 1.219 35 R HN 0.583 nan 8.270 nan 0.000 0.474 36 F N 0.431 120.187 119.950 -0.322 0.000 2.654 36 F HA 0.401 4.928 4.527 -0.001 0.000 0.314 36 F C -2.005 173.626 175.800 -0.281 0.000 1.116 36 F CA -0.533 57.272 58.000 -0.324 0.000 1.017 36 F CB 2.545 41.152 39.000 -0.655 0.000 1.285 36 F HN 0.746 nan 8.300 nan 0.000 0.448 37 D N 2.102 122.076 120.400 -0.710 0.000 2.736 37 D HA 0.218 4.858 4.640 -0.001 0.000 0.243 37 D C 0.325 176.352 176.300 -0.454 0.000 1.304 37 D CA 0.184 53.938 54.000 -0.409 0.000 0.934 37 D CB 2.135 42.765 40.800 -0.283 0.000 1.382 37 D HN 0.461 nan 8.370 nan 0.000 0.571 38 S N 2.341 117.948 115.700 -0.156 0.000 2.447 38 S HA -0.135 4.334 4.470 -0.001 0.000 0.233 38 S C 0.960 175.517 174.600 -0.071 0.000 1.006 38 S CA 0.866 59.042 58.200 -0.039 0.000 0.957 38 S CB 0.030 63.320 63.200 0.150 0.000 0.773 38 S HN 0.367 nan 8.310 nan 0.000 0.507 39 D N 2.432 122.779 120.400 -0.090 0.000 2.277 39 D HA 0.315 4.955 4.640 -0.001 0.000 0.208 39 D C 1.021 177.263 176.300 -0.098 0.000 0.962 39 D CA 0.836 54.791 54.000 -0.075 0.000 0.865 39 D CB -0.501 40.260 40.800 -0.065 0.000 0.939 39 D HN 0.646 nan 8.370 nan 0.000 0.510 40 A N 0.592 123.321 122.820 -0.152 0.000 2.561 40 A HA 0.308 4.628 4.320 -0.001 0.000 0.234 40 A C 1.763 179.282 177.584 -0.109 0.000 1.055 40 A CA 0.504 52.450 52.037 -0.151 0.000 0.756 40 A CB 0.226 19.091 19.000 -0.225 0.000 0.986 40 A HN 0.184 nan 8.150 nan 0.000 0.505 41 A N 2.238 125.009 122.820 -0.083 0.000 1.870 41 A HA -0.043 4.276 4.320 -0.001 0.000 0.219 41 A C 1.526 179.081 177.584 -0.047 0.000 1.224 41 A CA 2.304 54.308 52.037 -0.056 0.000 0.650 41 A CB -0.950 18.021 19.000 -0.048 0.000 0.836 41 A HN 2.076 nan 8.150 nan 0.000 0.454 42 S N -0.098 115.572 115.700 -0.050 0.000 2.532 42 S HA 0.576 5.046 4.470 -0.001 0.000 0.256 42 S C -2.981 171.587 174.600 -0.052 0.000 1.298 42 S CA -1.632 56.548 58.200 -0.032 0.000 1.166 42 S CB 0.991 64.185 63.200 -0.011 0.000 1.022 42 S HN 0.142 nan 8.310 nan 0.000 0.480 43 P HA 0.201 nan 4.420 nan 0.000 0.262 43 P C -0.399 176.840 177.300 -0.103 0.000 1.182 43 P CA 0.183 63.137 63.100 -0.243 0.000 0.761 43 P CB 0.305 31.818 31.700 -0.312 0.000 0.795 44 R N 1.243 121.644 120.500 -0.164 0.000 2.626 44 R HA 0.348 4.687 4.340 -0.001 0.000 0.274 44 R C -0.643 175.773 176.300 0.194 0.000 1.031 44 R CA -0.703 55.468 56.100 0.118 0.000 0.898 44 R CB 1.631 31.959 30.300 0.046 0.000 1.222 44 R HN 0.277 nan 8.270 nan 0.000 0.455 45 T N 2.697 117.566 114.554 0.526 0.000 2.817 45 T HA 0.082 4.432 4.350 -0.001 0.000 0.295 45 T C -0.170 174.704 174.700 0.291 0.000 0.958 45 T CA 0.260 62.705 62.100 0.575 0.000 1.157 45 T CB 0.319 69.618 68.868 0.717 0.000 0.898 45 T HN 0.393 nan 8.240 nan 0.000 0.536 46 E N 4.065 124.356 120.200 0.152 0.000 2.227 46 E HA 0.385 4.734 4.350 -0.001 0.000 0.268 46 E C -2.381 174.213 176.600 -0.010 0.000 0.907 46 E CA -2.384 53.973 56.400 -0.073 0.000 0.786 46 E CB 1.589 31.226 29.700 -0.106 0.000 1.191 46 E HN 0.346 nan 8.360 nan 0.000 0.411 47 P HA 0.196 nan 4.420 nan 0.000 0.277 47 P C -0.302 176.967 177.300 -0.052 0.000 1.240 47 P CA -0.342 62.774 63.100 0.026 0.000 0.798 47 P CB 1.259 32.936 31.700 -0.040 0.000 0.979 48 R N 0.181 120.643 120.500 -0.063 0.000 2.568 48 R HA 0.367 4.707 4.340 -0.001 0.000 0.254 48 R C 0.537 176.757 176.300 -0.134 0.000 0.925 48 R CA -0.036 55.999 56.100 -0.108 0.000 1.025 48 R CB 0.342 30.559 30.300 -0.137 0.000 1.428 48 R HN 0.536 nan 8.270 nan 0.000 0.573 49 A N 1.875 124.560 122.820 -0.224 0.000 2.311 49 A HA 0.608 4.927 4.320 -0.001 0.000 0.334 49 A C -1.949 175.422 177.584 -0.355 0.000 1.139 49 A CA -1.357 50.452 52.037 -0.380 0.000 0.830 49 A CB 1.187 19.648 19.000 -0.897 0.000 1.234 49 A HN -0.170 nan 8.150 nan 0.000 0.483 50 P HA -0.043 nan 4.420 nan 0.000 0.224 50 P C 1.153 178.438 177.300 -0.025 0.000 1.157 50 P CA 0.890 63.949 63.100 -0.070 0.000 0.799 50 P CB -0.048 31.677 31.700 0.042 0.000 0.809 51 W N -0.995 120.332 121.300 0.045 0.000 3.047 51 W HA 0.239 4.898 4.660 -0.001 0.000 0.250 51 W C 0.887 177.431 176.519 0.041 0.000 1.314 51 W CA -0.202 57.162 57.345 0.031 0.000 1.540 51 W CB -1.050 28.410 29.460 0.001 0.000 1.127 51 W HN -0.115 nan 8.180 nan 0.000 0.679 52 I N 1.645 122.047 120.570 -0.280 0.000 3.603 52 I HA -0.021 4.149 4.170 -0.001 0.000 0.297 52 I C 1.961 178.163 176.117 0.143 0.000 1.269 52 I CA 0.882 62.090 61.300 -0.153 0.000 1.361 52 I CB -0.147 37.658 38.000 -0.326 0.000 1.063 52 I HN -0.131 nan 8.210 nan 0.000 0.448 53 E N -0.088 120.207 120.200 0.159 0.000 2.482 53 E HA -0.167 4.182 4.350 -0.001 0.000 0.196 53 E C 1.602 178.347 176.600 0.240 0.000 1.047 53 E CA 0.333 56.888 56.400 0.258 0.000 0.869 53 E CB -0.061 29.709 29.700 0.117 0.000 0.836 53 E HN 0.653 nan 8.360 nan 0.000 0.520 54 Q N 0.967 120.874 119.800 0.179 0.000 2.226 54 Q HA -0.074 4.265 4.340 -0.001 0.000 0.204 54 Q C 0.377 176.466 176.000 0.148 0.000 0.975 54 Q CA 0.660 56.551 55.803 0.146 0.000 0.866 54 Q CB 0.006 28.818 28.738 0.123 0.000 0.915 54 Q HN 0.188 nan 8.270 nan 0.000 0.440 55 E N 1.599 121.871 120.200 0.120 0.000 2.366 55 E HA 0.110 4.459 4.350 -0.001 0.000 0.266 55 E C 0.307 177.029 176.600 0.204 0.000 1.015 55 E CA 0.182 56.574 56.400 -0.012 0.000 0.906 55 E CB 0.599 29.929 29.700 -0.615 0.000 0.979 55 E HN 0.241 nan 8.360 nan 0.000 0.443 56 G N 3.828 112.734 108.800 0.178 0.000 2.699 56 G HA2 0.050 4.009 3.960 -0.001 0.000 0.246 56 G HA3 0.050 4.009 3.960 -0.001 0.000 0.246 56 G C -1.509 173.598 174.900 0.344 0.000 1.219 56 G CA -0.897 44.351 45.100 0.246 0.000 0.866 56 G HN 0.314 nan 8.290 nan 0.000 0.572 57 P HA -0.071 nan 4.420 nan 0.000 0.219 57 P C 1.492 178.963 177.300 0.285 0.000 1.146 57 P CA 1.194 64.532 63.100 0.397 0.000 0.808 57 P CB 0.204 32.053 31.700 0.249 0.000 0.779 58 E N -1.168 119.155 120.200 0.205 0.000 2.114 58 E HA -0.274 4.076 4.350 -0.001 0.000 0.199 58 E C 1.873 178.547 176.600 0.124 0.000 1.008 58 E CA 1.169 57.660 56.400 0.150 0.000 0.810 58 E CB -0.529 29.259 29.700 0.148 0.000 0.739 58 E HN 0.225 nan 8.360 nan 0.000 0.456 59 Y N -0.758 119.515 120.300 -0.045 0.000 2.200 59 Y HA -0.197 4.353 4.550 -0.001 0.000 0.290 59 Y C 1.547 177.268 175.900 -0.298 0.000 1.137 59 Y CA 1.940 59.894 58.100 -0.242 0.000 1.163 59 Y CB -0.379 37.834 38.460 -0.412 0.000 0.988 59 Y HN 0.135 nan 8.280 nan 0.000 0.518 60 W N 0.264 121.651 121.300 0.144 0.000 2.443 60 W HA -0.047 4.613 4.660 -0.001 0.000 0.296 60 W C 2.117 178.636 176.519 0.001 0.000 1.202 60 W CA 0.816 58.199 57.345 0.064 0.000 1.312 60 W CB -0.568 28.986 29.460 0.157 0.000 1.120 60 W HN -0.033 nan 8.180 nan 0.000 0.536 61 D N 0.158 120.685 120.400 0.213 0.000 2.133 61 D HA -0.220 4.419 4.640 -0.001 0.000 0.192 61 D C 2.049 178.342 176.300 -0.013 0.000 1.001 61 D CA 1.538 55.598 54.000 0.100 0.000 0.844 61 D CB -0.389 40.462 40.800 0.084 0.000 0.944 61 D HN 0.012 nan 8.370 nan 0.000 0.447 62 R N 0.171 120.611 120.500 -0.099 0.000 2.081 62 R HA -0.044 4.295 4.340 -0.001 0.000 0.235 62 R C 2.009 178.106 176.300 -0.339 0.000 1.131 62 R CA 1.190 57.165 56.100 -0.208 0.000 0.960 62 R CB -0.062 30.095 30.300 -0.238 0.000 0.856 62 R HN 0.274 nan 8.270 nan 0.000 0.436 63 N N -0.919 117.536 118.700 -0.407 0.000 2.039 63 N HA -0.133 4.606 4.740 -0.001 0.000 0.193 63 N C 1.506 176.750 175.510 -0.443 0.000 1.044 63 N CA 1.999 54.736 53.050 -0.522 0.000 0.847 63 N CB -0.135 38.160 38.487 -0.320 0.000 1.030 63 N HN 0.237 nan 8.380 nan 0.000 0.422 64 T N 1.433 115.956 114.554 -0.052 0.000 2.665 64 T HA -0.195 4.154 4.350 -0.001 0.000 0.268 64 T C 2.103 176.751 174.700 -0.088 0.000 1.035 64 T CA 1.425 63.581 62.100 0.092 0.000 1.151 64 T CB -0.553 68.458 68.868 0.239 0.000 0.862 64 T HN 0.331 nan 8.240 nan 0.000 0.438 65 A N 1.362 124.111 122.820 -0.118 0.000 1.884 65 A HA -0.131 4.188 4.320 -0.001 0.000 0.219 65 A C 2.364 179.802 177.584 -0.244 0.000 1.197 65 A CA 1.777 53.729 52.037 -0.141 0.000 0.637 65 A CB -0.997 17.927 19.000 -0.127 0.000 0.827 65 A HN 0.547 nan 8.150 nan 0.000 0.450 66 I N -1.822 118.509 120.570 -0.399 0.000 2.226 66 I HA -0.253 3.916 4.170 -0.001 0.000 0.245 66 I C 2.267 178.082 176.117 -0.502 0.000 1.100 66 I CA 1.388 62.389 61.300 -0.499 0.000 1.374 66 I CB -0.369 37.216 38.000 -0.693 0.000 1.057 66 I HN 0.306 nan 8.210 nan 0.000 0.413 67 F N 1.066 120.728 119.950 -0.481 0.000 2.163 67 F HA -0.109 4.417 4.527 -0.001 0.000 0.297 67 F C 2.438 177.867 175.800 -0.618 0.000 1.094 67 F CA 1.115 58.682 58.000 -0.722 0.000 1.290 67 F CB -0.838 37.249 39.000 -1.522 0.000 1.017 67 F HN -0.106 nan 8.300 nan 0.000 0.483 68 K N 0.014 120.285 120.400 -0.213 0.000 2.097 68 K HA -0.091 4.228 4.320 -0.001 0.000 0.206 68 K C 2.279 178.805 176.600 -0.124 0.000 1.049 68 K CA 1.176 57.434 56.287 -0.048 0.000 0.933 68 K CB -0.414 32.116 32.500 0.049 0.000 0.717 68 K HN 0.214 nan 8.250 nan 0.000 0.442 69 A N 1.603 124.323 122.820 -0.167 0.000 1.929 69 A HA -0.131 4.189 4.320 -0.001 0.000 0.216 69 A C 1.756 179.220 177.584 -0.201 0.000 1.176 69 A CA 1.236 53.179 52.037 -0.157 0.000 0.628 69 A CB -0.441 18.468 19.000 -0.150 0.000 0.816 69 A HN 0.298 nan 8.150 nan 0.000 0.444 70 N N -0.413 118.107 118.700 -0.300 0.000 2.120 70 N HA -0.129 4.611 4.740 -0.001 0.000 0.188 70 N C 1.652 176.864 175.510 -0.496 0.000 1.024 70 N CA 1.819 54.651 53.050 -0.363 0.000 0.852 70 N CB -0.268 37.901 38.487 -0.529 0.000 1.003 70 N HN 0.459 nan 8.380 nan 0.000 0.424 71 T N 2.031 116.140 114.554 -0.740 0.000 2.665 71 T HA -0.171 4.178 4.350 -0.001 0.000 0.268 71 T C 1.890 176.505 174.700 -0.141 0.000 1.035 71 T CA 1.162 62.978 62.100 -0.474 0.000 1.151 71 T CB -0.244 68.533 68.868 -0.150 0.000 0.862 71 T HN 0.252 nan 8.240 nan 0.000 0.438 72 Q N 1.152 120.883 119.800 -0.115 0.000 2.002 72 Q HA -0.105 4.234 4.340 -0.001 0.000 0.204 72 Q C 2.752 178.722 176.000 -0.051 0.000 0.988 72 Q CA 2.094 57.862 55.803 -0.059 0.000 0.843 72 Q CB -1.489 27.212 28.738 -0.062 0.000 0.908 72 Q HN 0.753 nan 8.270 nan 0.000 0.420 73 T N -2.359 112.145 114.554 -0.083 0.000 3.113 73 T HA -0.046 4.303 4.350 -0.001 0.000 0.263 73 T C 1.502 176.107 174.700 -0.160 0.000 1.143 73 T CA 0.556 62.587 62.100 -0.116 0.000 1.090 73 T CB -0.321 68.453 68.868 -0.156 0.000 0.922 73 T HN 0.158 nan 8.240 nan 0.000 0.521 74 Y N 1.251 121.491 120.300 -0.100 0.000 2.475 74 Y HA 0.276 4.826 4.550 -0.001 0.000 0.289 74 Y C 2.739 178.632 175.900 -0.012 0.000 1.121 74 Y CA 0.021 58.102 58.100 -0.031 0.000 1.257 74 Y CB -0.051 38.415 38.460 0.010 0.000 1.026 74 Y HN 0.088 nan 8.280 nan 0.000 0.555 75 R N 0.144 120.700 120.500 0.094 0.000 2.070 75 R HA -0.209 4.131 4.340 -0.001 0.000 0.233 75 R C 2.150 178.449 176.300 -0.001 0.000 1.137 75 R CA 1.831 57.961 56.100 0.049 0.000 0.945 75 R CB -0.326 29.991 30.300 0.028 0.000 0.845 75 R HN 0.379 nan 8.270 nan 0.000 0.430 76 E N 0.238 120.418 120.200 -0.034 0.000 2.085 76 E HA -0.166 4.183 4.350 -0.001 0.000 0.194 76 E C 1.772 178.311 176.600 -0.102 0.000 0.994 76 E CA 1.423 57.785 56.400 -0.063 0.000 0.801 76 E CB 0.127 29.787 29.700 -0.067 0.000 0.743 76 E HN 0.173 nan 8.360 nan 0.000 0.453 77 S N 0.403 116.027 115.700 -0.126 0.000 2.383 77 S HA -0.075 4.395 4.470 -0.001 0.000 0.227 77 S C 1.917 176.400 174.600 -0.196 0.000 1.026 77 S CA 0.588 58.678 58.200 -0.183 0.000 0.981 77 S CB -0.107 62.934 63.200 -0.265 0.000 0.818 77 S HN 0.242 nan 8.310 nan 0.000 0.472 78 L N 1.022 122.189 121.223 -0.093 0.000 2.046 78 L HA -0.115 4.224 4.340 -0.001 0.000 0.208 78 L C 2.627 179.418 176.870 -0.131 0.000 1.077 78 L CA 1.263 56.058 54.840 -0.075 0.000 0.747 78 L CB -0.373 41.718 42.059 0.053 0.000 0.896 78 L HN 0.219 nan 8.230 nan 0.000 0.432 79 R N -0.048 120.387 120.500 -0.108 0.000 2.091 79 R HA -0.162 4.177 4.340 -0.001 0.000 0.238 79 R C 2.012 178.181 176.300 -0.218 0.000 1.136 79 R CA 1.949 57.979 56.100 -0.116 0.000 0.959 79 R CB -0.620 29.633 30.300 -0.078 0.000 0.856 79 R HN 0.528 nan 8.270 nan 0.000 0.437 80 N N 0.314 118.828 118.700 -0.311 0.000 2.084 80 N HA -0.150 4.589 4.740 -0.001 0.000 0.190 80 N C 1.536 176.455 175.510 -0.986 0.000 1.030 80 N CA 0.738 53.450 53.050 -0.563 0.000 0.849 80 N CB -0.100 38.096 38.487 -0.484 0.000 1.012 80 N HN -0.003 nan 8.380 nan 0.000 0.423 81 L N 1.341 122.109 121.223 -0.757 0.000 2.131 81 L HA -0.070 4.270 4.340 -0.001 0.000 0.210 81 L C 2.341 179.040 176.870 -0.285 0.000 1.092 81 L CA 1.267 55.728 54.840 -0.630 0.000 0.759 81 L CB -0.432 41.062 42.059 -0.941 0.000 0.903 81 L HN 0.090 nan 8.230 nan 0.000 0.435 82 R N -0.856 119.479 120.500 -0.274 0.000 2.091 82 R HA -0.150 4.190 4.340 -0.001 0.000 0.238 82 R C 2.169 178.444 176.300 -0.041 0.000 1.136 82 R CA 1.380 57.393 56.100 -0.145 0.000 0.959 82 R CB -0.605 29.630 30.300 -0.109 0.000 0.856 82 R HN 0.476 nan 8.270 nan 0.000 0.437 83 G N -0.980 107.750 108.800 -0.117 0.000 2.448 83 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.218 83 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.218 83 G C 0.807 175.788 174.900 0.134 0.000 1.135 83 G CA 0.327 45.413 45.100 -0.023 0.000 0.784 83 G HN 0.264 nan 8.290 nan 0.000 0.543 84 Y N -0.485 119.850 120.300 0.058 0.000 2.263 84 Y HA 0.107 4.657 4.550 -0.001 0.000 0.292 84 Y C 1.981 177.866 175.900 -0.025 0.000 1.130 84 Y CA -0.255 57.846 58.100 0.002 0.000 1.179 84 Y CB -0.711 37.738 38.460 -0.018 0.000 0.998 84 Y HN 0.324 nan 8.280 nan 0.000 0.532 85 Y N -0.236 120.164 120.300 0.167 0.000 2.457 85 Y HA 0.130 4.679 4.550 -0.001 0.000 0.263 85 Y C 0.160 176.112 175.900 0.087 0.000 1.164 85 Y CA -0.356 57.825 58.100 0.135 0.000 1.274 85 Y CB -0.120 38.442 38.460 0.170 0.000 1.097 85 Y HN -0.042 nan 8.280 nan 0.000 0.523 86 N N 2.360 121.178 118.700 0.196 0.000 2.573 86 N HA -0.211 4.529 4.740 -0.001 0.000 0.280 86 N C -1.255 174.332 175.510 0.128 0.000 1.187 86 N CA 0.683 53.809 53.050 0.127 0.000 0.717 86 N CB -1.009 37.535 38.487 0.096 0.000 0.899 86 N HN 0.501 nan 8.380 nan 0.000 0.546 87 Q N -0.292 119.573 119.800 0.107 0.000 2.347 87 Q HA 0.553 4.892 4.340 -0.001 0.000 0.271 87 Q C -0.135 175.927 176.000 0.103 0.000 1.064 87 Q CA -0.879 54.992 55.803 0.114 0.000 0.800 87 Q CB 1.588 30.379 28.738 0.088 0.000 1.304 87 Q HN 0.488 nan 8.270 nan 0.000 0.438 88 S N 0.739 116.506 115.700 0.111 0.000 2.608 88 S HA 0.103 4.572 4.470 -0.001 0.000 0.261 88 S C 0.525 175.194 174.600 0.115 0.000 1.314 88 S CA -0.586 57.667 58.200 0.089 0.000 0.992 88 S CB 0.737 63.977 63.200 0.066 0.000 0.935 88 S HN 0.680 nan 8.310 nan 0.000 0.564 89 E N 0.386 120.634 120.200 0.081 0.000 2.516 89 E HA 0.037 4.386 4.350 -0.001 0.000 0.199 89 E C 2.008 178.641 176.600 0.056 0.000 1.069 89 E CA 0.472 56.921 56.400 0.081 0.000 0.876 89 E CB -0.378 29.355 29.700 0.053 0.000 0.843 89 E HN 0.729 nan 8.360 nan 0.000 0.530 90 A N 1.496 124.343 122.820 0.045 0.000 1.892 90 A HA -0.074 4.245 4.320 -0.001 0.000 0.218 90 A C 1.597 179.167 177.584 -0.024 0.000 1.188 90 A CA 1.480 53.525 52.037 0.013 0.000 0.631 90 A CB -0.719 18.291 19.000 0.017 0.000 0.822 90 A HN 0.293 nan 8.150 nan 0.000 0.447 91 G N -0.911 107.858 108.800 -0.051 0.000 2.400 91 G HA2 0.432 4.392 3.960 -0.001 0.000 0.301 91 G HA3 0.432 4.392 3.960 -0.001 0.000 0.301 91 G C -0.035 174.664 174.900 -0.335 0.000 1.154 91 G CA 0.451 45.431 45.100 -0.200 0.000 0.852 91 G HN 0.378 nan 8.290 nan 0.000 0.511 92 S N 0.396 115.905 115.700 -0.318 0.000 2.564 92 S HA 0.322 4.792 4.470 -0.001 0.000 0.278 92 S C -0.360 173.948 174.600 -0.486 0.000 1.333 92 S CA -0.458 57.584 58.200 -0.265 0.000 1.048 92 S CB 0.104 63.218 63.200 -0.143 0.000 0.900 92 S HN 0.554 nan 8.310 nan 0.000 0.505 93 H N 3.223 122.294 119.070 0.002 0.000 2.717 93 H HA 0.489 5.045 4.556 -0.001 0.000 0.366 93 H C -0.733 174.639 175.328 0.073 0.000 1.132 93 H CA -0.538 55.515 56.048 0.008 0.000 1.180 93 H CB 1.365 31.192 29.762 0.108 0.000 1.678 93 H HN 0.544 nan 8.280 nan 0.000 0.537 94 I N 4.083 124.764 120.570 0.186 0.000 2.436 94 I HA 0.305 4.474 4.170 -0.001 0.000 0.289 94 I C -0.013 176.285 176.117 0.302 0.000 1.010 94 I CA -0.511 60.900 61.300 0.186 0.000 1.098 94 I CB 1.865 39.919 38.000 0.090 0.000 1.266 94 I HN 0.260 nan 8.210 nan 0.000 0.434 95 I N 5.763 126.506 120.570 0.288 0.000 2.359 95 I HA 0.385 4.554 4.170 -0.001 0.000 0.294 95 I C -0.262 176.013 176.117 0.264 0.000 0.987 95 I CA -0.470 60.997 61.300 0.278 0.000 1.225 95 I CB 1.360 39.515 38.000 0.258 0.000 1.366 95 I HN 0.545 nan 8.210 nan 0.000 0.466 96 Q N 5.390 125.346 119.800 0.259 0.000 2.365 96 Q HA 0.610 4.950 4.340 -0.001 0.000 0.269 96 Q C -0.898 175.286 176.000 0.307 0.000 1.061 96 Q CA -0.891 55.063 55.803 0.252 0.000 0.816 96 Q CB 3.170 32.031 28.738 0.206 0.000 1.325 96 Q HN 0.478 nan 8.270 nan 0.000 0.446 97 R N 2.468 123.158 120.500 0.316 0.000 2.621 97 R HA 0.603 4.942 4.340 -0.001 0.000 0.284 97 R C -1.721 174.659 176.300 0.134 0.000 0.998 97 R CA -0.500 55.779 56.100 0.298 0.000 0.895 97 R CB 1.603 32.158 30.300 0.425 0.000 1.195 97 R HN 0.736 nan 8.270 nan 0.000 0.450 98 M N 5.591 125.244 119.600 0.088 0.000 2.149 98 M HA 0.339 4.818 4.480 -0.001 0.000 0.273 98 M C -2.066 174.209 176.300 -0.043 0.000 0.972 98 M CA -0.612 54.594 55.300 -0.156 0.000 0.984 98 M CB 1.309 33.890 32.600 -0.032 0.000 1.699 98 M HN 0.719 nan 8.290 nan 0.000 0.462 99 Y N 2.603 122.799 120.300 -0.172 0.000 2.638 99 Y HA 1.036 5.585 4.550 -0.001 0.000 0.339 99 Y C -0.332 175.616 175.900 0.081 0.000 1.084 99 Y CA -0.209 57.895 58.100 0.005 0.000 1.068 99 Y CB 1.511 39.990 38.460 0.032 0.000 1.294 99 Y HN 0.912 nan 8.280 nan 0.000 0.480 100 G N -0.709 108.375 108.800 0.474 0.000 2.352 100 G HA2 0.386 4.345 3.960 -0.001 0.000 0.283 100 G HA3 0.386 4.345 3.960 -0.001 0.000 0.283 100 G C -1.810 173.273 174.900 0.304 0.000 1.308 100 G CA -0.542 44.800 45.100 0.403 0.000 0.892 100 G HN 1.575 nan 8.290 nan 0.000 0.504 101 c N -0.866 117.872 118.600 0.230 0.000 2.609 101 c HA 0.811 5.381 4.570 -0.001 0.000 0.313 101 c C -1.145 173.033 174.090 0.147 0.000 1.175 101 c CA -1.299 55.128 56.329 0.162 0.000 1.434 101 c CB 1.336 43.904 42.510 0.096 0.000 2.005 101 c HN 0.659 nan 8.230 nan 0.000 0.471 102 D N 1.931 122.410 120.400 0.132 0.000 2.274 102 D HA 0.534 5.173 4.640 -0.001 0.000 0.239 102 D C -0.580 175.773 176.300 0.089 0.000 1.104 102 D CA 0.035 54.102 54.000 0.112 0.000 0.840 102 D CB 1.573 42.437 40.800 0.107 0.000 1.100 102 D HN 0.587 nan 8.370 nan 0.000 0.477 103 L N 2.791 124.069 121.223 0.092 0.000 2.257 103 L HA 0.507 4.846 4.340 -0.001 0.000 0.290 103 L C 0.762 177.674 176.870 0.069 0.000 1.044 103 L CA -0.157 54.728 54.840 0.075 0.000 0.810 103 L CB 1.082 43.190 42.059 0.082 0.000 1.193 103 L HN 0.384 nan 8.230 nan 0.000 0.425 104 G N 4.740 113.570 108.800 0.049 0.000 2.599 104 G HA2 0.340 4.300 3.960 -0.001 0.000 0.264 104 G HA3 0.340 4.300 3.960 -0.001 0.000 0.264 104 G C -1.883 173.041 174.900 0.039 0.000 1.200 104 G CA -0.868 44.256 45.100 0.040 0.000 0.896 104 G HN 0.608 nan 8.290 nan 0.000 0.536 105 P HA -0.126 nan 4.420 nan 0.000 0.216 105 P C 1.271 178.583 177.300 0.020 0.000 1.157 105 P CA 1.534 64.652 63.100 0.031 0.000 0.880 105 P CB 0.092 31.805 31.700 0.022 0.000 0.791 106 D N -1.067 119.341 120.400 0.012 0.000 2.355 106 D HA 0.014 4.654 4.640 -0.001 0.000 0.253 106 D C 1.075 177.374 176.300 -0.002 0.000 1.187 106 D CA 0.657 54.659 54.000 0.003 0.000 0.900 106 D CB -1.392 39.408 40.800 0.001 0.000 0.915 106 D HN 0.250 nan 8.370 nan 0.000 0.516 107 G N 0.434 109.235 108.800 0.002 0.000 2.249 107 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.273 107 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.273 107 G C 0.125 175.021 174.900 -0.006 0.000 1.036 107 G CA -0.057 45.039 45.100 -0.006 0.000 0.824 107 G HN 0.399 nan 8.290 nan 0.000 0.504 108 R N -1.341 119.161 120.500 0.004 0.000 2.888 108 R HA 0.624 4.964 4.340 -0.001 0.000 0.266 108 R C 0.040 176.348 176.300 0.013 0.000 1.020 108 R CA -1.332 54.769 56.100 0.002 0.000 0.963 108 R CB 1.238 31.538 30.300 -0.001 0.000 1.197 108 R HN 0.288 nan 8.270 nan 0.000 0.481 109 L N 1.855 123.083 121.223 0.008 0.000 2.455 109 L HA 0.051 4.390 4.340 -0.001 0.000 0.272 109 L C 0.728 177.611 176.870 0.021 0.000 1.174 109 L CA 0.529 55.380 54.840 0.018 0.000 0.869 109 L CB 0.437 42.500 42.059 0.006 0.000 1.130 109 L HN 0.631 nan 8.230 nan 0.000 0.474 110 L N 4.338 125.583 121.223 0.036 0.000 2.467 110 L HA 0.379 4.719 4.340 -0.001 0.000 0.213 110 L C 0.155 177.052 176.870 0.045 0.000 1.053 110 L CA 0.402 55.264 54.840 0.037 0.000 0.847 110 L CB -0.023 42.061 42.059 0.042 0.000 1.075 110 L HN 0.808 nan 8.230 nan 0.000 0.479 111 R N -1.248 119.294 120.500 0.069 0.000 2.560 111 R HA 0.585 4.925 4.340 -0.001 0.000 0.267 111 R C -0.690 175.683 176.300 0.122 0.000 1.150 111 R CA -0.482 55.669 56.100 0.086 0.000 0.997 111 R CB 0.196 30.591 30.300 0.158 0.000 1.250 111 R HN -0.022 nan 8.270 nan 0.000 0.433 112 G N 1.990 110.810 108.800 0.033 0.000 2.412 112 G HA2 0.502 4.462 3.960 -0.001 0.000 0.318 112 G HA3 0.502 4.462 3.960 -0.001 0.000 0.318 112 G C -0.888 173.993 174.900 -0.032 0.000 1.146 112 G CA -0.378 44.756 45.100 0.057 0.000 0.882 112 G HN 0.584 nan 8.290 nan 0.000 0.501 113 H N 0.165 119.301 119.070 0.110 0.000 2.806 113 H HA 0.366 4.921 4.556 -0.001 0.000 0.367 113 H C -1.573 173.868 175.328 0.187 0.000 1.136 113 H CA -0.471 55.650 56.048 0.122 0.000 1.178 113 H CB 3.025 32.849 29.762 0.103 0.000 1.718 113 H HN 0.555 nan 8.280 nan 0.000 0.540 114 D N 2.377 122.943 120.400 0.278 0.000 2.319 114 D HA 0.123 4.763 4.640 -0.001 0.000 0.237 114 D C -0.423 176.091 176.300 0.358 0.000 1.353 114 D CA -0.399 53.791 54.000 0.317 0.000 0.992 114 D CB 1.192 42.137 40.800 0.242 0.000 1.368 114 D HN 0.371 nan 8.370 nan 0.000 0.564 115 Q N 0.874 120.878 119.800 0.341 0.000 2.179 115 Q HA 0.836 5.175 4.340 -0.001 0.000 0.174 115 Q C -0.868 175.358 176.000 0.376 0.000 1.044 115 Q CA -0.341 55.663 55.803 0.336 0.000 1.105 115 Q CB 1.073 29.970 28.738 0.265 0.000 1.213 115 Q HN 0.300 nan 8.270 nan 0.000 0.574 116 S N -1.644 114.266 115.700 0.350 0.000 2.669 116 S HA 0.690 5.159 4.470 -0.001 0.000 0.304 116 S C -2.074 172.731 174.600 0.341 0.000 1.021 116 S CA -0.173 58.242 58.200 0.359 0.000 0.854 116 S CB 0.881 64.331 63.200 0.417 0.000 1.048 116 S HN 0.699 nan 8.310 nan 0.000 0.452 117 A N 2.195 125.195 122.820 0.300 0.000 2.515 117 A HA 0.884 5.203 4.320 -0.001 0.000 0.296 117 A C -2.201 175.551 177.584 0.280 0.000 1.094 117 A CA -0.477 51.738 52.037 0.297 0.000 0.718 117 A CB 1.425 20.567 19.000 0.236 0.000 1.307 117 A HN 0.818 nan 8.150 nan 0.000 0.408 118 Y N 0.961 121.327 120.300 0.111 0.000 2.391 118 Y HA 0.382 4.931 4.550 -0.001 0.000 0.341 118 Y C -0.165 175.753 175.900 0.029 0.000 0.965 118 Y CA -1.300 56.800 58.100 0.001 0.000 1.067 118 Y CB 1.214 39.631 38.460 -0.073 0.000 1.199 118 Y HN 0.894 nan 8.280 nan 0.000 0.450 119 D N 4.285 124.586 120.400 -0.165 0.000 2.739 119 D HA -0.213 4.426 4.640 -0.001 0.000 0.230 119 D C 1.273 177.534 176.300 -0.064 0.000 1.167 119 D CA 1.912 55.787 54.000 -0.207 0.000 0.640 119 D CB -0.999 39.546 40.800 -0.425 0.000 1.045 119 D HN 1.181 nan 8.370 nan 0.000 0.421 120 G N -0.843 107.974 108.800 0.027 0.000 2.179 120 G HA2 -0.366 3.593 3.960 -0.001 0.000 0.260 120 G HA3 -0.366 3.593 3.960 -0.001 0.000 0.260 120 G C 0.271 175.216 174.900 0.075 0.000 0.977 120 G CA 0.728 45.858 45.100 0.050 0.000 0.641 120 G HN 0.502 nan 8.290 nan 0.000 0.533 121 K N 0.983 121.444 120.400 0.100 0.000 2.110 121 K HA 0.485 4.805 4.320 -0.001 0.000 0.263 121 K C -0.430 176.295 176.600 0.208 0.000 0.975 121 K CA -0.980 55.391 56.287 0.141 0.000 0.895 121 K CB 1.065 33.658 32.500 0.155 0.000 1.060 121 K HN 0.044 nan 8.250 nan 0.000 0.448 122 D N 1.118 121.631 120.400 0.188 0.000 2.472 122 D HA -0.066 4.574 4.640 -0.001 0.000 0.237 122 D C -0.119 176.351 176.300 0.283 0.000 1.141 122 D CA 0.623 54.753 54.000 0.217 0.000 0.875 122 D CB 0.508 41.404 40.800 0.160 0.000 1.192 122 D HN 0.517 nan 8.370 nan 0.000 0.450 123 Y N 2.028 122.424 120.300 0.159 0.000 2.886 123 Y HA 0.378 4.928 4.550 -0.001 0.000 0.244 123 Y C 0.053 176.001 175.900 0.081 0.000 1.017 123 Y CA -0.081 58.103 58.100 0.139 0.000 1.389 123 Y CB 0.702 39.252 38.460 0.150 0.000 1.477 123 Y HN 0.398 nan 8.280 nan 0.000 0.466 124 I N 1.003 121.723 120.570 0.249 0.000 2.656 124 I HA 0.685 4.854 4.170 -0.001 0.000 0.292 124 I C -1.808 174.508 176.117 0.332 0.000 1.144 124 I CA -1.010 60.385 61.300 0.159 0.000 1.038 124 I CB 1.998 39.981 38.000 -0.029 0.000 1.244 124 I HN 0.159 nan 8.210 nan 0.000 0.420 125 A N 7.000 130.035 122.820 0.358 0.000 2.359 125 A HA 0.609 4.928 4.320 -0.001 0.000 0.303 125 A C -1.358 176.477 177.584 0.419 0.000 1.066 125 A CA -0.532 51.733 52.037 0.380 0.000 0.730 125 A CB 1.441 20.592 19.000 0.252 0.000 1.211 125 A HN 0.691 nan 8.150 nan 0.000 0.439 126 L N 2.842 124.279 121.223 0.356 0.000 2.455 126 L HA 0.197 4.537 4.340 -0.001 0.000 0.272 126 L C 0.350 177.146 176.870 -0.123 0.000 1.174 126 L CA 0.098 54.849 54.840 -0.148 0.000 0.869 126 L CB 0.002 41.818 42.059 -0.405 0.000 1.130 126 L HN 0.753 nan 8.230 nan 0.000 0.474 127 N N 3.124 121.718 118.700 -0.177 0.000 2.229 127 N HA -0.078 4.662 4.740 -0.001 0.000 0.242 127 N C 0.668 176.069 175.510 -0.181 0.000 1.327 127 N CA 0.033 53.008 53.050 -0.124 0.000 0.896 127 N CB 0.155 38.580 38.487 -0.103 0.000 1.129 127 N HN 0.718 nan 8.380 nan 0.000 0.490 128 E N -0.281 119.836 120.200 -0.138 0.000 2.274 128 E HA -0.155 4.194 4.350 -0.001 0.000 0.194 128 E C 0.293 176.819 176.600 -0.124 0.000 0.996 128 E CA 0.891 57.202 56.400 -0.149 0.000 0.840 128 E CB 0.042 29.701 29.700 -0.069 0.000 0.772 128 E HN 0.598 nan 8.360 nan 0.000 0.491 129 D N -0.482 119.850 120.400 -0.113 0.000 2.347 129 D HA -0.099 4.540 4.640 -0.001 0.000 0.213 129 D C 0.652 176.877 176.300 -0.125 0.000 0.985 129 D CA 0.257 54.198 54.000 -0.099 0.000 0.879 129 D CB -0.219 40.534 40.800 -0.078 0.000 0.919 129 D HN 0.236 nan 8.370 nan 0.000 0.526 130 L N -0.013 121.102 121.223 -0.180 0.000 3.717 130 L HA -0.228 4.111 4.340 -0.001 0.000 0.411 130 L C 0.528 177.265 176.870 -0.221 0.000 1.233 130 L CA 0.517 55.228 54.840 -0.216 0.000 0.917 130 L CB -2.718 39.252 42.059 -0.148 0.000 1.902 130 L HN 0.420 nan 8.230 nan 0.000 0.894 131 S N -2.936 112.618 115.700 -0.244 0.000 2.904 131 S HA 0.412 4.881 4.470 -0.001 0.000 0.260 131 S C 0.184 174.645 174.600 -0.231 0.000 1.000 131 S CA 0.312 58.391 58.200 -0.202 0.000 1.274 131 S CB 0.859 63.997 63.200 -0.104 0.000 1.196 131 S HN 0.656 nan 8.310 nan 0.000 0.678 132 S N -0.623 114.861 115.700 -0.361 0.000 2.596 132 S HA 0.815 5.285 4.470 -0.001 0.000 0.270 132 S C -1.547 172.806 174.600 -0.411 0.000 1.155 132 S CA -0.995 57.036 58.200 -0.282 0.000 0.827 132 S CB 0.371 63.525 63.200 -0.076 0.000 1.130 132 S HN 0.435 nan 8.310 nan 0.000 0.467 133 W N 0.225 121.560 121.300 0.060 0.000 2.762 133 W HA 0.677 5.337 4.660 -0.001 0.000 0.355 133 W C -0.455 176.083 176.519 0.031 0.000 1.124 133 W CA -0.689 56.698 57.345 0.071 0.000 1.141 133 W CB 1.687 31.206 29.460 0.099 0.000 1.432 133 W HN 0.621 nan 8.180 nan 0.000 0.586 134 T N 1.840 116.579 114.554 0.309 0.000 3.064 134 T HA 0.532 4.881 4.350 -0.001 0.000 0.367 134 T C -0.380 174.376 174.700 0.092 0.000 1.202 134 T CA -0.552 61.641 62.100 0.155 0.000 1.133 134 T CB 0.346 69.289 68.868 0.124 0.000 1.074 134 T HN 0.529 nan 8.240 nan 0.000 0.519 135 A N 2.033 124.860 122.820 0.011 0.000 2.404 135 A HA 0.676 4.996 4.320 -0.001 0.000 0.273 135 A C 1.516 179.035 177.584 -0.109 0.000 1.144 135 A CA -0.314 51.650 52.037 -0.122 0.000 0.806 135 A CB 0.080 18.969 19.000 -0.184 0.000 1.080 135 A HN 0.939 nan 8.150 nan 0.000 0.509 136 A N 2.510 125.251 122.820 -0.132 0.000 1.968 136 A HA 0.186 4.506 4.320 -0.001 0.000 0.217 136 A C 0.880 178.416 177.584 -0.080 0.000 1.169 136 A CA 1.590 53.590 52.037 -0.062 0.000 0.638 136 A CB -0.249 18.753 19.000 0.002 0.000 0.812 136 A HN 0.908 nan 8.150 nan 0.000 0.446 137 D N -3.714 116.587 120.400 -0.166 0.000 2.732 137 D HA 0.224 4.863 4.640 -0.001 0.000 0.292 137 D C 0.778 176.948 176.300 -0.216 0.000 1.135 137 D CA 0.395 54.307 54.000 -0.146 0.000 1.071 137 D CB 0.069 40.818 40.800 -0.086 0.000 1.457 137 D HN 0.000 nan 8.370 nan 0.000 0.547 138 T N -2.821 111.614 114.554 -0.199 0.000 2.915 138 T HA 0.073 4.423 4.350 -0.001 0.000 0.269 138 T C 1.889 176.404 174.700 -0.307 0.000 1.071 138 T CA 1.299 63.267 62.100 -0.220 0.000 1.132 138 T CB -0.519 68.245 68.868 -0.174 0.000 0.878 138 T HN 0.539 nan 8.240 nan 0.000 0.479 139 A N 2.139 124.742 122.820 -0.362 0.000 1.855 139 A HA 0.391 4.711 4.320 -0.001 0.000 0.215 139 A C 2.812 180.139 177.584 -0.428 0.000 1.191 139 A CA 1.608 53.405 52.037 -0.400 0.000 0.613 139 A CB -1.439 17.332 19.000 -0.381 0.000 0.829 139 A HN 0.720 nan 8.150 nan 0.000 0.442 140 A N -0.868 121.613 122.820 -0.564 0.000 2.131 140 A HA -0.184 4.136 4.320 -0.001 0.000 0.220 140 A C 2.012 179.289 177.584 -0.512 0.000 1.158 140 A CA 1.488 53.040 52.037 -0.809 0.000 0.665 140 A CB -0.520 17.787 19.000 -1.155 0.000 0.795 140 A HN 0.683 nan 8.150 nan 0.000 0.460 141 Q N -0.668 118.894 119.800 -0.397 0.000 2.230 141 Q HA -0.060 4.279 4.340 -0.001 0.000 0.202 141 Q C 1.834 177.641 176.000 -0.320 0.000 0.963 141 Q CA 1.202 56.825 55.803 -0.300 0.000 0.866 141 Q CB -0.226 28.375 28.738 -0.229 0.000 0.931 141 Q HN 0.819 nan 8.270 nan 0.000 0.452 142 I N 0.010 120.322 120.570 -0.429 0.000 2.353 142 I HA -0.205 3.964 4.170 -0.001 0.000 0.248 142 I C 2.106 177.990 176.117 -0.388 0.000 1.119 142 I CA 1.006 62.032 61.300 -0.456 0.000 1.417 142 I CB -0.488 37.030 38.000 -0.803 0.000 1.078 142 I HN 0.112 nan 8.210 nan 0.000 0.421 143 T N 0.215 114.501 114.554 -0.445 0.000 2.643 143 T HA -0.288 4.062 4.350 -0.001 0.000 0.264 143 T C 1.858 176.155 174.700 -0.671 0.000 1.045 143 T CA 1.667 63.405 62.100 -0.602 0.000 1.155 143 T CB -0.406 68.019 68.868 -0.739 0.000 0.863 143 T HN 0.372 nan 8.240 nan 0.000 0.420 144 Q N 0.779 120.249 119.800 -0.550 0.000 2.096 144 Q HA -0.235 4.104 4.340 -0.001 0.000 0.208 144 Q C 2.488 178.392 176.000 -0.159 0.000 0.993 144 Q CA 1.722 57.302 55.803 -0.371 0.000 0.862 144 Q CB -0.060 28.559 28.738 -0.198 0.000 0.915 144 Q HN 0.459 nan 8.270 nan 0.000 0.416 145 R N -0.039 120.382 120.500 -0.132 0.000 2.066 145 R HA -0.101 4.238 4.340 -0.001 0.000 0.232 145 R C 2.472 178.770 176.300 -0.004 0.000 1.131 145 R CA 1.411 57.483 56.100 -0.046 0.000 0.955 145 R CB -0.268 29.992 30.300 -0.067 0.000 0.851 145 R HN 0.195 nan 8.270 nan 0.000 0.432 146 K N 0.038 120.418 120.400 -0.032 0.000 2.097 146 K HA -0.175 4.145 4.320 -0.001 0.000 0.206 146 K C 1.345 178.064 176.600 0.199 0.000 1.049 146 K CA 1.262 57.584 56.287 0.059 0.000 0.933 146 K CB -0.005 32.525 32.500 0.049 0.000 0.717 146 K HN 0.172 nan 8.250 nan 0.000 0.442 147 W N 1.622 122.831 121.300 -0.151 0.000 2.825 147 W HA 0.031 4.690 4.660 -0.001 0.000 0.243 147 W C 1.439 177.956 176.519 -0.004 0.000 1.293 147 W CA 0.365 57.607 57.345 -0.172 0.000 1.403 147 W CB -0.020 29.130 29.460 -0.518 0.000 1.134 147 W HN 0.280 nan 8.180 nan 0.000 0.666 148 E N -0.705 119.627 120.200 0.221 0.000 2.110 148 E HA 0.052 4.402 4.350 -0.001 0.000 0.193 148 E C 2.338 179.016 176.600 0.130 0.000 0.950 148 E CA 0.733 57.258 56.400 0.209 0.000 0.840 148 E CB -0.333 29.479 29.700 0.186 0.000 0.809 148 E HN -0.013 nan 8.360 nan 0.000 0.465 149 A N 1.335 124.209 122.820 0.091 0.000 2.032 149 A HA -0.161 4.159 4.320 -0.001 0.000 0.221 149 A C 2.244 179.860 177.584 0.053 0.000 1.165 149 A CA 1.832 53.905 52.037 0.060 0.000 0.645 149 A CB -0.542 18.483 19.000 0.043 0.000 0.807 149 A HN 0.282 nan 8.150 nan 0.000 0.453 150 A N -1.746 121.112 122.820 0.063 0.000 2.072 150 A HA 0.245 4.565 4.320 -0.001 0.000 0.216 150 A C 1.243 178.848 177.584 0.035 0.000 1.156 150 A CA 0.788 52.846 52.037 0.035 0.000 0.701 150 A CB -0.155 18.857 19.000 0.020 0.000 0.816 150 A HN 0.524 nan 8.150 nan 0.000 0.458 151 R N -2.023 118.524 120.500 0.080 0.000 3.527 151 R HA -0.148 4.191 4.340 -0.001 0.000 0.288 151 R C 0.648 176.999 176.300 0.085 0.000 1.146 151 R CA 0.384 56.540 56.100 0.093 0.000 0.778 151 R CB -2.649 27.682 30.300 0.052 0.000 1.289 151 R HN 0.287 nan 8.270 nan 0.000 0.454 152 V N -0.070 119.905 119.914 0.101 0.000 2.317 152 V HA -0.373 3.747 4.120 -0.001 0.000 0.251 152 V C 2.647 178.842 176.094 0.168 0.000 1.065 152 V CA 2.489 64.811 62.300 0.037 0.000 1.049 152 V CB -0.543 31.158 31.823 -0.203 0.000 0.651 152 V HN 0.714 nan 8.190 nan 0.000 0.450 153 A N -0.916 122.098 122.820 0.324 0.000 2.076 153 A HA -0.257 4.063 4.320 -0.001 0.000 0.220 153 A C 2.158 179.728 177.584 -0.023 0.000 1.160 153 A CA 1.970 54.035 52.037 0.046 0.000 0.653 153 A CB -0.401 18.522 19.000 -0.128 0.000 0.801 153 A HN 0.701 nan 8.150 nan 0.000 0.455 154 E N -0.774 119.436 120.200 0.016 0.000 2.140 154 E HA 0.089 4.439 4.350 -0.001 0.000 0.191 154 E C 2.241 178.838 176.600 -0.006 0.000 0.973 154 E CA 0.640 57.038 56.400 -0.003 0.000 0.829 154 E CB -0.147 29.556 29.700 0.006 0.000 0.781 154 E HN 0.590 nan 8.360 nan 0.000 0.466 155 A N 1.376 124.189 122.820 -0.011 0.000 2.016 155 A HA -0.080 4.240 4.320 -0.001 0.000 0.217 155 A C 1.973 179.549 177.584 -0.013 0.000 1.162 155 A CA 0.658 52.682 52.037 -0.021 0.000 0.662 155 A CB -0.090 18.875 19.000 -0.058 0.000 0.812 155 A HN -0.023 nan 8.150 nan 0.000 0.450 156 R N -0.117 120.371 120.500 -0.019 0.000 2.073 156 R HA -0.073 4.267 4.340 -0.001 0.000 0.234 156 R C 2.250 178.567 176.300 0.029 0.000 1.134 156 R CA 1.687 57.781 56.100 -0.010 0.000 0.952 156 R CB -0.842 29.447 30.300 -0.018 0.000 0.850 156 R HN 0.644 nan 8.270 nan 0.000 0.433 157 R N 0.344 120.836 120.500 -0.013 0.000 2.070 157 R HA -0.048 4.291 4.340 -0.001 0.000 0.232 157 R C 2.088 178.395 176.300 0.011 0.000 1.138 157 R CA 1.633 57.721 56.100 -0.019 0.000 0.936 157 R CB -0.406 29.867 30.300 -0.045 0.000 0.839 157 R HN 0.226 nan 8.270 nan 0.000 0.429 158 A N -0.330 122.502 122.820 0.021 0.000 2.139 158 A HA -0.233 4.086 4.320 -0.001 0.000 0.221 158 A C 1.867 179.494 177.584 0.071 0.000 1.159 158 A CA 1.465 53.521 52.037 0.031 0.000 0.662 158 A CB -0.661 18.355 19.000 0.028 0.000 0.796 158 A HN 0.674 nan 8.150 nan 0.000 0.463 159 Y N -0.176 120.108 120.300 -0.027 0.000 2.262 159 Y HA 0.106 4.656 4.550 -0.001 0.000 0.295 159 Y C 1.823 177.741 175.900 0.030 0.000 1.121 159 Y CA 1.387 59.480 58.100 -0.010 0.000 1.144 159 Y CB -0.215 38.207 38.460 -0.062 0.000 1.043 159 Y HN 0.169 nan 8.280 nan 0.000 0.528 160 L N 0.071 121.250 121.223 -0.073 0.000 2.093 160 L HA -0.124 4.216 4.340 -0.001 0.000 0.208 160 L C 2.124 178.926 176.870 -0.113 0.000 1.085 160 L CA 1.597 56.369 54.840 -0.114 0.000 0.755 160 L CB -0.418 41.662 42.059 0.035 0.000 0.904 160 L HN 0.235 nan 8.230 nan 0.000 0.435 161 E N -0.122 120.033 120.200 -0.075 0.000 2.250 161 E HA -0.002 4.348 4.350 -0.001 0.000 0.192 161 E C 1.755 178.316 176.600 -0.065 0.000 0.986 161 E CA 0.558 56.925 56.400 -0.056 0.000 0.849 161 E CB 0.110 29.788 29.700 -0.036 0.000 0.797 161 E HN 0.514 nan 8.360 nan 0.000 0.482 162 G N 1.269 110.022 108.800 -0.078 0.000 3.142 162 G HA2 -0.033 3.926 3.960 -0.001 0.000 0.178 162 G HA3 -0.033 3.926 3.960 -0.001 0.000 0.178 162 G C 1.230 176.085 174.900 -0.076 0.000 1.941 162 G CA -0.328 44.741 45.100 -0.052 0.000 0.902 162 G HN -0.002 nan 8.290 nan 0.000 0.517 163 L N -0.141 121.057 121.223 -0.042 0.000 2.129 163 L HA -0.174 4.165 4.340 -0.001 0.000 0.212 163 L C 3.019 179.880 176.870 -0.014 0.000 1.087 163 L CA 0.967 55.855 54.840 0.080 0.000 0.757 163 L CB -0.598 41.611 42.059 0.250 0.000 0.896 163 L HN 0.493 nan 8.230 nan 0.000 0.434 164 c N -0.334 117.993 118.600 -0.455 0.000 2.413 164 c HA -0.157 4.413 4.570 -0.001 0.000 0.276 164 c C 2.817 176.880 174.090 -0.045 0.000 1.236 164 c CA 1.077 57.197 56.329 -0.347 0.000 1.735 164 c CB -0.506 41.659 42.510 -0.575 0.000 2.031 164 c HN 0.373 nan 8.230 nan 0.000 0.474 165 V N 0.717 120.587 119.914 -0.073 0.000 2.255 165 V HA -0.240 3.879 4.120 -0.001 0.000 0.247 165 V C 2.398 178.476 176.094 -0.026 0.000 1.051 165 V CA 2.551 64.835 62.300 -0.026 0.000 1.018 165 V CB -0.933 30.866 31.823 -0.039 0.000 0.641 165 V HN 0.603 nan 8.190 nan 0.000 0.445 166 E N -1.235 118.947 120.200 -0.031 0.000 2.051 166 E HA -0.241 4.108 4.350 -0.001 0.000 0.192 166 E C 2.027 178.520 176.600 -0.179 0.000 0.991 166 E CA 1.757 58.097 56.400 -0.099 0.000 0.799 166 E CB -0.225 29.417 29.700 -0.097 0.000 0.748 166 E HN 0.706 nan 8.360 nan 0.000 0.449 167 W N 0.617 121.813 121.300 -0.174 0.000 2.467 167 W HA -0.058 4.602 4.660 -0.001 0.000 0.275 167 W C 2.087 178.250 176.519 -0.594 0.000 1.239 167 W CA 0.193 57.318 57.345 -0.367 0.000 1.266 167 W CB -0.250 29.074 29.460 -0.227 0.000 1.112 167 W HN 0.131 nan 8.180 nan 0.000 0.576 168 L N 1.214 122.412 121.223 -0.041 0.000 2.042 168 L HA -0.171 4.169 4.340 -0.001 0.000 0.210 168 L C 2.294 179.126 176.870 -0.063 0.000 1.076 168 L CA 1.940 56.799 54.840 0.032 0.000 0.749 168 L CB -0.745 41.383 42.059 0.114 0.000 0.893 168 L HN -0.075 nan 8.230 nan 0.000 0.432 169 R N -0.492 119.936 120.500 -0.120 0.000 2.075 169 R HA -0.104 4.236 4.340 -0.001 0.000 0.232 169 R C 2.287 178.477 176.300 -0.183 0.000 1.126 169 R CA 1.518 57.532 56.100 -0.143 0.000 0.963 169 R CB -0.493 29.724 30.300 -0.137 0.000 0.858 169 R HN 0.448 nan 8.270 nan 0.000 0.435 170 R N -0.053 120.282 120.500 -0.274 0.000 2.105 170 R HA -0.157 4.182 4.340 -0.001 0.000 0.239 170 R C 2.087 178.334 176.300 -0.088 0.000 1.135 170 R CA 1.565 57.500 56.100 -0.276 0.000 0.967 170 R CB -0.351 29.646 30.300 -0.506 0.000 0.861 170 R HN 0.264 nan 8.270 nan 0.000 0.442 171 Y N 0.807 121.083 120.300 -0.041 0.000 2.220 171 Y HA -0.069 4.481 4.550 -0.001 0.000 0.291 171 Y C 2.242 177.909 175.900 -0.387 0.000 1.129 171 Y CA 0.375 58.418 58.100 -0.095 0.000 1.161 171 Y CB -0.765 37.699 38.460 0.007 0.000 0.997 171 Y HN -0.029 nan 8.280 nan 0.000 0.522 172 L N -0.197 120.933 121.223 -0.155 0.000 2.017 172 L HA -0.230 4.110 4.340 -0.001 0.000 0.208 172 L C 2.537 179.239 176.870 -0.280 0.000 1.073 172 L CA 2.047 56.713 54.840 -0.289 0.000 0.745 172 L CB -0.475 41.415 42.059 -0.283 0.000 0.894 172 L HN 0.172 nan 8.230 nan 0.000 0.432 173 E N 0.675 120.757 120.200 -0.198 0.000 2.047 173 E HA -0.198 4.151 4.350 -0.001 0.000 0.191 173 E C 1.831 178.347 176.600 -0.140 0.000 0.987 173 E CA 1.619 57.924 56.400 -0.158 0.000 0.799 173 E CB -0.134 29.489 29.700 -0.127 0.000 0.752 173 E HN 0.295 nan 8.360 nan 0.000 0.449 174 N N -0.166 118.469 118.700 -0.109 0.000 2.244 174 N HA -0.017 4.723 4.740 -0.001 0.000 0.183 174 N C 1.006 176.464 175.510 -0.087 0.000 1.016 174 N CA 1.483 54.509 53.050 -0.041 0.000 0.866 174 N CB -0.297 38.233 38.487 0.072 0.000 0.980 174 N HN 0.275 nan 8.380 nan 0.000 0.430 175 G N -0.007 108.600 108.800 -0.321 0.000 4.125 175 G HA2 0.085 4.045 3.960 -0.001 0.000 0.301 175 G HA3 0.085 4.045 3.960 -0.001 0.000 0.301 175 G C 0.962 175.567 174.900 -0.492 0.000 1.273 175 G CA -0.408 44.337 45.100 -0.591 0.000 1.095 175 G HN 0.071 nan 8.290 nan 0.000 0.582 176 K N 0.842 121.075 120.400 -0.278 0.000 2.001 176 K HA -0.191 4.129 4.320 -0.001 0.000 0.214 176 K C 2.424 178.924 176.600 -0.167 0.000 1.050 176 K CA 2.083 58.245 56.287 -0.209 0.000 0.934 176 K CB 0.117 32.536 32.500 -0.134 0.000 0.718 176 K HN 0.509 nan 8.250 nan 0.000 0.443 177 E N -0.122 120.004 120.200 -0.123 0.000 2.160 177 E HA -0.186 4.164 4.350 -0.001 0.000 0.195 177 E C 1.845 178.391 176.600 -0.090 0.000 0.991 177 E CA 2.008 58.361 56.400 -0.078 0.000 0.810 177 E CB -0.578 29.095 29.700 -0.044 0.000 0.742 177 E HN 0.476 nan 8.360 nan 0.000 0.466 178 T N -0.647 113.822 114.554 -0.140 0.000 2.837 178 T HA 0.071 4.421 4.350 -0.001 0.000 0.248 178 T C 2.028 176.579 174.700 -0.248 0.000 1.033 178 T CA 0.423 62.418 62.100 -0.175 0.000 1.150 178 T CB -0.672 68.110 68.868 -0.143 0.000 0.865 178 T HN 0.089 nan 8.240 nan 0.000 0.425 179 L N 0.782 121.834 121.223 -0.284 0.000 2.083 179 L HA -0.057 4.282 4.340 -0.001 0.000 0.209 179 L C 3.117 180.006 176.870 0.033 0.000 1.083 179 L CA 1.205 55.930 54.840 -0.190 0.000 0.752 179 L CB -0.599 41.262 42.059 -0.330 0.000 0.899 179 L HN 0.270 nan 8.230 nan 0.000 0.433 180 Q N -0.282 119.498 119.800 -0.033 0.000 2.451 180 Q HA 0.020 4.359 4.340 -0.001 0.000 0.206 180 Q C 0.824 176.898 176.000 0.122 0.000 0.947 180 Q CA 0.315 56.170 55.803 0.088 0.000 0.937 180 Q CB 0.182 28.890 28.738 -0.050 0.000 1.025 180 Q HN 0.399 nan 8.270 nan 0.000 0.511 181 R N 0.079 120.612 120.500 0.054 0.000 2.500 181 R HA 0.460 4.799 4.340 -0.001 0.000 0.275 181 R C -1.015 175.368 176.300 0.138 0.000 1.051 181 R CA -0.020 56.119 56.100 0.064 0.000 1.088 181 R CB 0.850 31.157 30.300 0.013 0.000 1.063 181 R HN -0.039 nan 8.270 nan 0.000 0.511 182 A N 3.088 126.005 122.820 0.163 0.000 2.331 182 A HA 0.327 4.646 4.320 -0.001 0.000 0.320 182 A C -1.491 176.260 177.584 0.279 0.000 1.138 182 A CA -0.801 51.385 52.037 0.247 0.000 0.790 182 A CB 1.319 20.410 19.000 0.151 0.000 1.206 182 A HN 0.772 nan 8.150 nan 0.000 0.470 183 D N 4.232 124.880 120.400 0.412 0.000 2.373 183 D HA 0.425 5.065 4.640 -0.001 0.000 0.227 183 D C -2.429 174.097 176.300 0.376 0.000 1.091 183 D CA -0.896 53.313 54.000 0.349 0.000 0.840 183 D CB 1.528 42.519 40.800 0.319 0.000 1.060 183 D HN 0.298 nan 8.370 nan 0.000 0.502 184 P HA 0.084 nan 4.420 nan 0.000 0.266 184 P C -2.542 174.767 177.300 0.015 0.000 1.195 184 P CA -1.171 62.009 63.100 0.134 0.000 0.768 184 P CB 0.044 31.816 31.700 0.120 0.000 0.838 185 P HA 0.146 nan 4.420 nan 0.000 0.269 185 P C -0.245 177.062 177.300 0.012 0.000 1.209 185 P CA 0.233 63.250 63.100 -0.139 0.000 0.776 185 P CB 0.359 31.802 31.700 -0.429 0.000 0.876 186 K N 1.495 121.961 120.400 0.110 0.000 2.291 186 K HA 0.226 4.545 4.320 -0.001 0.000 0.242 186 K C 0.135 176.844 176.600 0.181 0.000 1.098 186 K CA -0.320 56.045 56.287 0.130 0.000 1.036 186 K CB 0.031 32.617 32.500 0.143 0.000 1.655 186 K HN 0.498 nan 8.250 nan 0.000 0.432 187 T N -0.119 114.508 114.554 0.122 0.000 2.904 187 T HA 0.258 4.607 4.350 -0.001 0.000 0.290 187 T C -0.064 174.765 174.700 0.215 0.000 1.018 187 T CA -0.578 61.597 62.100 0.126 0.000 1.075 187 T CB 0.883 69.768 68.868 0.028 0.000 0.986 187 T HN 0.612 nan 8.240 nan 0.000 0.523 188 H N -1.279 117.888 119.070 0.161 0.000 3.068 188 H HA 0.492 5.048 4.556 -0.001 0.000 0.342 188 H C -2.148 173.335 175.328 0.259 0.000 1.284 188 H CA -1.017 55.121 56.048 0.150 0.000 1.181 188 H CB 0.940 30.742 29.762 0.068 0.000 1.898 188 H HN 0.520 nan 8.280 nan 0.000 0.540 189 V N 2.309 122.418 119.914 0.325 0.000 2.370 189 V HA 0.324 4.444 4.120 -0.001 0.000 0.283 189 V C 0.460 176.819 176.094 0.442 0.000 1.023 189 V CA -0.285 62.238 62.300 0.372 0.000 0.857 189 V CB 1.296 33.360 31.823 0.401 0.000 0.985 189 V HN 0.898 nan 8.190 nan 0.000 0.443 190 T N 3.995 118.764 114.554 0.358 0.000 2.888 190 T HA 0.488 4.837 4.350 -0.001 0.000 0.284 190 T C -0.986 173.611 174.700 -0.172 0.000 1.017 190 T CA -0.473 61.729 62.100 0.171 0.000 1.022 190 T CB 0.942 69.964 68.868 0.256 0.000 1.013 190 T HN 0.862 nan 8.240 nan 0.000 0.465 191 H N 3.725 122.380 119.070 -0.692 0.000 2.667 191 H HA 0.381 4.937 4.556 -0.001 0.000 0.353 191 H C -1.518 173.243 175.328 -0.945 0.000 1.072 191 H CA -0.609 54.891 56.048 -0.914 0.000 1.214 191 H CB 1.186 30.004 29.762 -1.574 0.000 1.600 191 H HN 0.710 nan 8.280 nan 0.000 0.527 192 H N 5.038 123.602 119.070 -0.844 0.000 2.823 192 H HA 0.227 4.783 4.556 -0.001 0.000 0.332 192 H C -2.739 172.209 175.328 -0.633 0.000 0.980 192 H CA -1.877 53.791 56.048 -0.633 0.000 1.286 192 H CB 2.080 31.649 29.762 -0.321 0.000 1.541 192 H HN 0.488 nan 8.280 nan 0.000 0.521 193 P HA -0.029 nan 4.420 nan 0.000 0.275 193 P C 1.331 178.526 177.300 -0.175 0.000 1.276 193 P CA -0.168 62.763 63.100 -0.282 0.000 0.782 193 P CB 0.905 32.505 31.700 -0.166 0.000 0.851 194 V N 1.116 120.923 119.914 -0.179 0.000 2.379 194 V HA 0.006 4.126 4.120 -0.001 0.000 0.243 194 V C 0.826 176.834 176.094 -0.143 0.000 1.035 194 V CA 1.210 63.421 62.300 -0.148 0.000 1.035 194 V CB -0.848 30.884 31.823 -0.151 0.000 0.673 194 V HN 0.309 nan 8.190 nan 0.000 0.457 195 S N 0.429 116.012 115.700 -0.195 0.000 2.786 195 S HA 0.422 4.891 4.470 -0.001 0.000 0.307 195 S C 0.269 174.796 174.600 -0.121 0.000 1.121 195 S CA -0.143 57.935 58.200 -0.203 0.000 0.975 195 S CB 1.446 64.351 63.200 -0.491 0.000 1.220 195 S HN 0.365 nan 8.310 nan 0.000 0.550 196 D N 0.243 120.623 120.400 -0.034 0.000 2.355 196 D HA 0.065 4.704 4.640 -0.001 0.000 0.218 196 D C 1.008 177.361 176.300 0.088 0.000 1.004 196 D CA 0.821 54.844 54.000 0.038 0.000 0.880 196 D CB -0.027 40.820 40.800 0.079 0.000 0.911 196 D HN 0.751 nan 8.370 nan 0.000 0.528 197 H N -2.813 116.250 119.070 -0.013 0.000 3.233 197 H HA 0.422 4.977 4.556 -0.001 0.000 0.263 197 H C -0.026 175.288 175.328 -0.025 0.000 1.168 197 H CA -0.395 55.646 56.048 -0.012 0.000 1.159 197 H CB 0.548 30.305 29.762 -0.009 0.000 1.593 197 H HN -0.227 nan 8.280 nan 0.000 0.580 198 E N 0.775 120.784 120.200 -0.319 0.000 2.416 198 E HA 0.776 5.125 4.350 -0.001 0.000 0.273 198 E C -1.098 175.383 176.600 -0.199 0.000 0.935 198 E CA -0.875 55.365 56.400 -0.268 0.000 0.784 198 E CB 2.594 32.071 29.700 -0.372 0.000 1.301 198 E HN 0.335 nan 8.360 nan 0.000 0.454 199 A N 0.478 123.180 122.820 -0.197 0.000 2.605 199 A HA 0.600 4.920 4.320 -0.001 0.000 0.294 199 A C -0.827 176.602 177.584 -0.258 0.000 1.062 199 A CA -0.705 51.191 52.037 -0.236 0.000 0.682 199 A CB 1.277 20.177 19.000 -0.167 0.000 1.278 199 A HN 0.404 nan 8.150 nan 0.000 0.410 200 T N 1.258 115.645 114.554 -0.279 0.000 2.928 200 T HA 0.642 4.992 4.350 -0.001 0.000 0.284 200 T C -0.240 174.288 174.700 -0.287 0.000 1.008 200 T CA -0.358 61.591 62.100 -0.251 0.000 1.057 200 T CB 0.733 69.505 68.868 -0.159 0.000 1.018 200 T HN 0.473 nan 8.240 nan 0.000 0.493 201 L N 2.263 123.290 121.223 -0.327 0.000 2.384 201 L HA 0.445 4.784 4.340 -0.001 0.000 0.261 201 L C 0.239 177.088 176.870 -0.035 0.000 1.024 201 L CA -0.605 54.063 54.840 -0.287 0.000 0.899 201 L CB 0.986 42.670 42.059 -0.624 0.000 1.243 201 L HN 0.478 nan 8.230 nan 0.000 0.449 202 R N 1.912 122.445 120.500 0.054 0.000 2.210 202 R HA 0.290 4.630 4.340 -0.001 0.000 0.338 202 R C -0.600 175.842 176.300 0.237 0.000 1.062 202 R CA -0.221 55.912 56.100 0.056 0.000 0.902 202 R CB 0.966 31.137 30.300 -0.215 0.000 1.050 202 R HN 0.586 nan 8.270 nan 0.000 0.461 203 c N 7.350 126.142 118.600 0.321 0.000 2.265 203 c HA 0.468 5.038 4.570 -0.001 0.000 0.332 203 c C -0.754 173.361 174.090 0.042 0.000 1.248 203 c CA -0.796 55.663 56.329 0.218 0.000 1.727 203 c CB -0.811 41.727 42.510 0.047 0.000 2.348 203 c HN 0.859 nan 8.230 nan 0.000 0.519 204 W N 4.047 125.265 121.300 -0.137 0.000 2.448 204 W HA 0.633 5.292 4.660 -0.001 0.000 0.339 204 W C 0.032 176.508 176.519 -0.072 0.000 1.124 204 W CA -0.369 56.899 57.345 -0.127 0.000 1.262 204 W CB 1.288 30.434 29.460 -0.523 0.000 1.251 204 W HN 0.890 nan 8.180 nan 0.000 0.597 205 A N 3.137 126.130 122.820 0.288 0.000 2.429 205 A HA 0.809 5.128 4.320 -0.001 0.000 0.289 205 A C -1.574 176.270 177.584 0.433 0.000 1.043 205 A CA -0.562 51.567 52.037 0.153 0.000 0.722 205 A CB 0.510 19.403 19.000 -0.179 0.000 1.243 205 A HN 0.638 nan 8.150 nan 0.000 0.415 206 L N 1.010 122.500 121.223 0.445 0.000 2.309 206 L HA 0.768 5.107 4.340 -0.001 0.000 0.261 206 L C 1.276 178.439 176.870 0.488 0.000 1.021 206 L CA -0.456 54.685 54.840 0.503 0.000 0.823 206 L CB 1.840 44.123 42.059 0.372 0.000 1.366 206 L HN 1.256 nan 8.230 nan 0.000 0.423 207 G N 1.575 110.558 108.800 0.306 0.000 2.441 207 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.298 207 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.298 207 G C -0.456 174.589 174.900 0.243 0.000 0.949 207 G CA 0.791 46.002 45.100 0.185 0.000 1.072 207 G HN 0.507 nan 8.290 nan 0.000 0.512 208 F N -1.411 118.637 119.950 0.163 0.000 2.495 208 F HA 0.790 5.317 4.527 -0.001 0.000 0.327 208 F C -0.482 175.548 175.800 0.384 0.000 1.103 208 F CA -3.128 54.969 58.000 0.162 0.000 0.949 208 F CB 1.322 40.259 39.000 -0.104 0.000 1.142 208 F HN 0.084 nan 8.300 nan 0.000 0.457 209 Y N 5.523 126.064 120.300 0.400 0.000 2.393 209 Y HA 0.637 5.186 4.550 -0.001 0.000 0.341 209 Y C -2.534 173.655 175.900 0.483 0.000 0.988 209 Y CA -2.271 56.072 58.100 0.404 0.000 1.078 209 Y CB 2.383 40.999 38.460 0.260 0.000 1.203 209 Y HN 0.521 nan 8.280 nan 0.000 0.453 210 P HA 0.248 nan 4.420 nan 0.000 0.346 210 P C -0.203 177.006 177.300 -0.150 0.000 1.325 210 P CA 0.357 63.155 63.100 -0.503 0.000 0.803 210 P CB 0.671 32.021 31.700 -0.582 0.000 1.856 211 A N -1.297 121.239 122.820 -0.474 0.000 1.968 211 A HA -0.053 4.266 4.320 -0.001 0.000 0.217 211 A C 1.178 178.687 177.584 -0.125 0.000 1.169 211 A CA 0.963 52.596 52.037 -0.674 0.000 0.638 211 A CB -1.333 17.179 19.000 -0.814 0.000 0.812 211 A HN 0.528 nan 8.150 nan 0.000 0.446 212 E N -0.210 119.953 120.200 -0.062 0.000 2.465 212 E HA 0.365 4.715 4.350 -0.001 0.000 0.260 212 E C -0.598 176.082 176.600 0.133 0.000 0.980 212 E CA 0.583 56.981 56.400 -0.004 0.000 0.927 212 E CB -0.002 29.659 29.700 -0.066 0.000 0.934 212 E HN 0.392 nan 8.360 nan 0.000 0.459 213 I N 2.962 123.567 120.570 0.058 0.000 2.714 213 I HA 0.173 4.342 4.170 -0.001 0.000 0.290 213 I C -1.560 174.536 176.117 -0.036 0.000 1.663 213 I CA -0.095 61.212 61.300 0.012 0.000 1.011 213 I CB 1.875 39.801 38.000 -0.123 0.000 1.462 213 I HN 0.472 nan 8.210 nan 0.000 0.476 214 T N 7.541 122.064 114.554 -0.051 0.000 2.847 214 T HA 0.587 4.936 4.350 -0.001 0.000 0.291 214 T C -0.829 173.832 174.700 -0.065 0.000 0.998 214 T CA -0.377 61.692 62.100 -0.051 0.000 0.967 214 T CB 0.963 69.809 68.868 -0.036 0.000 0.954 214 T HN 0.280 nan 8.240 nan 0.000 0.441 215 L N 4.017 125.196 121.223 -0.073 0.000 2.333 215 L HA 0.727 5.066 4.340 -0.001 0.000 0.280 215 L C 0.308 177.133 176.870 -0.075 0.000 1.004 215 L CA -0.841 53.940 54.840 -0.098 0.000 0.820 215 L CB 1.742 43.733 42.059 -0.115 0.000 1.247 215 L HN 0.691 nan 8.230 nan 0.000 0.416 216 T N -2.296 112.204 114.554 -0.089 0.000 2.893 216 T HA 0.512 4.861 4.350 -0.001 0.000 0.293 216 T C -1.039 173.626 174.700 -0.057 0.000 1.027 216 T CA -0.723 61.358 62.100 -0.032 0.000 0.988 216 T CB 1.272 70.123 68.868 -0.028 0.000 1.043 216 T HN 0.371 nan 8.240 nan 0.000 0.461 217 W N 1.068 122.425 121.300 0.094 0.000 2.448 217 W HA 0.614 5.274 4.660 -0.001 0.000 0.339 217 W C 0.395 176.974 176.519 0.100 0.000 1.124 217 W CA -0.477 56.952 57.345 0.140 0.000 1.262 217 W CB 1.438 30.997 29.460 0.164 0.000 1.251 217 W HN 0.626 nan 8.180 nan 0.000 0.597 218 Q N 1.845 121.931 119.800 0.477 0.000 2.345 218 Q HA 0.392 4.732 4.340 -0.001 0.000 0.275 218 Q C -1.031 174.965 176.000 -0.007 0.000 1.063 218 Q CA -1.175 54.742 55.803 0.191 0.000 0.819 218 Q CB 2.913 31.725 28.738 0.124 0.000 1.356 218 Q HN 0.356 nan 8.270 nan 0.000 0.418 219 R N 2.129 122.537 120.500 -0.153 0.000 2.388 219 R HA 0.161 4.500 4.340 -0.001 0.000 0.314 219 R C -0.862 175.324 176.300 -0.191 0.000 0.959 219 R CA -0.021 55.838 56.100 -0.401 0.000 0.851 219 R CB 0.560 30.645 30.300 -0.358 0.000 1.168 219 R HN 0.749 nan 8.270 nan 0.000 0.472 220 D N 3.115 123.415 120.400 -0.166 0.000 3.039 220 D HA -0.214 4.426 4.640 -0.001 0.000 0.222 220 D C 0.601 176.880 176.300 -0.035 0.000 1.179 220 D CA 1.787 55.744 54.000 -0.072 0.000 0.880 220 D CB -0.628 40.137 40.800 -0.058 0.000 1.115 220 D HN 1.060 nan 8.370 nan 0.000 0.416 221 G N -0.547 108.237 108.800 -0.027 0.000 2.163 221 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.213 221 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.213 221 G C -0.181 174.698 174.900 -0.034 0.000 0.991 221 G CA 0.005 45.097 45.100 -0.014 0.000 0.653 221 G HN 0.273 nan 8.290 nan 0.000 0.518 222 E N 1.659 121.839 120.200 -0.033 0.000 2.146 222 E HA 0.268 4.617 4.350 -0.001 0.000 0.282 222 E C -0.406 176.187 176.600 -0.012 0.000 0.989 222 E CA -0.599 55.785 56.400 -0.026 0.000 0.799 222 E CB 0.910 30.598 29.700 -0.020 0.000 1.088 222 E HN 0.298 nan 8.360 nan 0.000 0.397 223 D N 3.182 123.570 120.400 -0.021 0.000 2.383 223 D HA -0.065 4.574 4.640 -0.001 0.000 0.275 223 D C 0.069 176.392 176.300 0.037 0.000 1.344 223 D CA 0.448 54.445 54.000 -0.004 0.000 0.984 223 D CB 0.535 41.319 40.800 -0.028 0.000 1.104 223 D HN 0.129 nan 8.370 nan 0.000 0.524 224 Q N 2.147 122.001 119.800 0.090 0.000 3.107 224 Q HA 0.002 4.342 4.340 -0.001 0.000 0.268 224 Q C 1.148 177.211 176.000 0.106 0.000 1.382 224 Q CA 0.116 55.986 55.803 0.112 0.000 0.927 224 Q CB -0.091 28.759 28.738 0.185 0.000 1.755 224 Q HN 0.413 nan 8.270 nan 0.000 0.545 225 T N -0.523 114.069 114.554 0.064 0.000 2.867 225 T HA -0.159 4.191 4.350 -0.001 0.000 0.268 225 T C 1.664 176.392 174.700 0.046 0.000 1.057 225 T CA 1.080 63.209 62.100 0.049 0.000 1.136 225 T CB 0.242 69.125 68.868 0.025 0.000 0.874 225 T HN 0.450 nan 8.240 nan 0.000 0.466 226 Q N 0.625 120.450 119.800 0.043 0.000 2.020 226 Q HA -0.093 4.246 4.340 -0.001 0.000 0.198 226 Q C 2.063 178.086 176.000 0.037 0.000 0.974 226 Q CA 1.223 57.046 55.803 0.033 0.000 0.829 226 Q CB -0.171 28.584 28.738 0.028 0.000 0.894 226 Q HN 0.375 nan 8.270 nan 0.000 0.433 227 D N 0.417 120.846 120.400 0.049 0.000 2.183 227 D HA -0.037 4.602 4.640 -0.001 0.000 0.203 227 D C 0.115 176.439 176.300 0.039 0.000 0.969 227 D CA 0.566 54.588 54.000 0.037 0.000 0.842 227 D CB -0.046 40.778 40.800 0.040 0.000 0.957 227 D HN 0.099 nan 8.370 nan 0.000 0.484 228 T N 1.016 115.620 114.554 0.083 0.000 2.928 228 T HA 0.001 4.351 4.350 -0.001 0.000 0.305 228 T C 0.354 175.107 174.700 0.090 0.000 1.035 228 T CA 0.136 62.314 62.100 0.130 0.000 1.145 228 T CB 1.009 70.010 68.868 0.222 0.000 0.963 228 T HN -0.002 nan 8.240 nan 0.000 0.545 229 E N 2.745 123.010 120.200 0.108 0.000 2.121 229 E HA 0.332 4.682 4.350 -0.001 0.000 0.255 229 E C -1.258 175.342 176.600 0.000 0.000 0.906 229 E CA -0.693 55.744 56.400 0.062 0.000 0.745 229 E CB 0.460 30.220 29.700 0.101 0.000 1.155 229 E HN 0.312 nan 8.360 nan 0.000 0.424 230 L N 6.110 127.285 121.223 -0.080 0.000 2.282 230 L HA 0.298 4.637 4.340 -0.001 0.000 0.288 230 L C -0.360 176.315 176.870 -0.325 0.000 1.033 230 L CA -0.630 54.100 54.840 -0.183 0.000 0.807 230 L CB 1.362 43.368 42.059 -0.088 0.000 1.209 230 L HN 0.342 nan 8.230 nan 0.000 0.423 231 V N 1.694 121.260 119.914 -0.580 0.000 3.214 231 V HA 0.484 4.603 4.120 -0.001 0.000 0.306 231 V C 0.172 176.067 176.094 -0.332 0.000 1.078 231 V CA -0.822 61.142 62.300 -0.559 0.000 1.077 231 V CB 1.004 32.275 31.823 -0.920 0.000 1.121 231 V HN 0.864 nan 8.190 nan 0.000 0.468 232 E N 1.015 121.069 120.200 -0.242 0.000 2.259 232 E HA 0.299 4.648 4.350 -0.001 0.000 0.281 232 E C -0.128 176.395 176.600 -0.130 0.000 1.037 232 E CA -0.349 55.958 56.400 -0.155 0.000 0.854 232 E CB 0.664 30.295 29.700 -0.115 0.000 1.051 232 E HN 0.920 nan 8.360 nan 0.000 0.409 233 T N 5.237 119.732 114.554 -0.097 0.000 2.891 233 T HA -0.040 4.309 4.350 -0.001 0.000 0.296 233 T C 0.103 174.797 174.700 -0.009 0.000 1.025 233 T CA 0.414 62.488 62.100 -0.044 0.000 1.149 233 T CB -0.030 68.793 68.868 -0.075 0.000 1.007 233 T HN 0.455 nan 8.240 nan 0.000 0.528 234 R N 2.946 123.495 120.500 0.082 0.000 2.686 234 R HA 0.561 4.901 4.340 -0.001 0.000 0.286 234 R C -3.228 173.232 176.300 0.268 0.000 0.969 234 R CA -2.497 53.683 56.100 0.133 0.000 0.898 234 R CB 1.378 31.727 30.300 0.082 0.000 1.183 234 R HN 0.274 nan 8.270 nan 0.000 0.456 235 P HA 0.058 nan 4.420 nan 0.000 0.272 235 P C -0.287 177.012 177.300 -0.002 0.000 1.230 235 P CA -0.134 62.993 63.100 0.046 0.000 0.788 235 P CB 1.205 32.911 31.700 0.011 0.000 0.949 236 A N 0.693 123.457 122.820 -0.094 0.000 2.085 236 A HA 0.477 4.797 4.320 -0.001 0.000 0.208 236 A C 1.493 179.060 177.584 -0.028 0.000 1.191 236 A CA 1.306 53.328 52.037 -0.025 0.000 0.799 236 A CB -0.580 18.405 19.000 -0.026 0.000 0.877 236 A HN 0.660 nan 8.150 nan 0.000 0.473 237 G N 0.510 109.269 108.800 -0.068 0.000 2.796 237 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.198 237 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.198 237 G C 0.184 175.049 174.900 -0.060 0.000 1.062 237 G CA 0.468 45.538 45.100 -0.048 0.000 0.752 237 G HN 0.738 nan 8.290 nan 0.000 0.487 238 D N 0.321 120.682 120.400 -0.064 0.000 2.894 238 D HA 0.488 5.128 4.640 -0.001 0.000 0.248 238 D C 1.114 177.371 176.300 -0.072 0.000 1.291 238 D CA -0.325 53.644 54.000 -0.051 0.000 0.840 238 D CB -0.155 40.629 40.800 -0.026 0.000 1.044 238 D HN 0.631 nan 8.370 nan 0.000 0.484 239 R N -1.639 118.787 120.500 -0.122 0.000 3.963 239 R HA -0.162 4.178 4.340 -0.001 0.000 0.394 239 R C -0.034 176.115 176.300 -0.250 0.000 1.131 239 R CA 1.371 57.385 56.100 -0.144 0.000 1.059 239 R CB -2.856 27.437 30.300 -0.012 0.000 1.614 239 R HN 0.592 nan 8.270 nan 0.000 0.546 240 T N -2.476 111.893 114.554 -0.309 0.000 2.937 240 T HA 0.766 5.116 4.350 -0.001 0.000 0.283 240 T C 0.022 174.330 174.700 -0.653 0.000 1.012 240 T CA -0.723 61.177 62.100 -0.333 0.000 0.997 240 T CB 1.547 70.353 68.868 -0.103 0.000 1.136 240 T HN 0.111 nan 8.240 nan 0.000 0.551 241 F N -0.280 119.455 119.950 -0.358 0.000 2.593 241 F HA 0.629 5.155 4.527 -0.001 0.000 0.320 241 F C 0.252 175.729 175.800 -0.539 0.000 1.060 241 F CA -1.058 56.597 58.000 -0.575 0.000 0.940 241 F CB 2.576 41.014 39.000 -0.936 0.000 1.268 241 F HN 0.533 nan 8.300 nan 0.000 0.475 242 Q N 1.472 121.327 119.800 0.092 0.000 2.416 242 Q HA 0.574 4.913 4.340 -0.001 0.000 0.281 242 Q C -1.510 174.719 176.000 0.381 0.000 1.067 242 Q CA -1.301 54.741 55.803 0.398 0.000 0.809 242 Q CB 3.703 32.661 28.738 0.367 0.000 1.418 242 Q HN 0.487 nan 8.270 nan 0.000 0.411 243 K N 1.882 122.520 120.400 0.397 0.000 2.583 243 K HA 0.370 4.690 4.320 -0.001 0.000 0.260 243 K C -2.016 174.625 176.600 0.068 0.000 0.931 243 K CA -0.521 55.840 56.287 0.124 0.000 0.849 243 K CB 1.593 34.174 32.500 0.136 0.000 1.347 243 K HN 0.763 nan 8.250 nan 0.000 0.425 244 W N 1.791 122.990 121.300 -0.168 0.000 2.975 244 W HA 0.835 5.495 4.660 -0.001 0.000 0.342 244 W C -1.684 174.736 176.519 -0.166 0.000 1.168 244 W CA -1.077 56.091 57.345 -0.297 0.000 1.141 244 W CB 1.310 30.312 29.460 -0.765 0.000 1.445 244 W HN 0.640 nan 8.180 nan 0.000 0.560 245 A N 1.170 124.213 122.820 0.373 0.000 2.413 245 A HA 0.951 5.270 4.320 -0.001 0.000 0.307 245 A C -1.372 176.653 177.584 0.736 0.000 1.087 245 A CA -0.632 51.675 52.037 0.449 0.000 0.750 245 A CB 1.481 20.664 19.000 0.305 0.000 1.296 245 A HN 1.374 nan 8.150 nan 0.000 0.423 246 A N 0.471 123.639 122.820 0.580 0.000 2.486 246 A HA 0.763 5.083 4.320 -0.001 0.000 0.300 246 A C -0.731 176.819 177.584 -0.056 0.000 1.048 246 A CA -0.115 52.078 52.037 0.260 0.000 0.696 246 A CB 1.344 20.476 19.000 0.220 0.000 1.278 246 A HN 2.198 nan 8.150 nan 0.000 0.405 247 V N -0.207 119.443 119.914 -0.439 0.000 2.876 247 V HA 0.834 4.953 4.120 -0.001 0.000 0.312 247 V C -0.259 175.585 176.094 -0.415 0.000 1.085 247 V CA -0.951 61.084 62.300 -0.441 0.000 0.945 247 V CB 1.276 32.729 31.823 -0.617 0.000 1.017 247 V HN 0.824 nan 8.190 nan 0.000 0.428 248 V N 3.597 123.344 119.914 -0.278 0.000 2.546 248 V HA 0.678 4.797 4.120 -0.001 0.000 0.284 248 V C 0.363 176.269 176.094 -0.314 0.000 1.050 248 V CA -0.154 61.993 62.300 -0.256 0.000 0.981 248 V CB 0.988 32.718 31.823 -0.155 0.000 0.990 248 V HN 1.145 nan 8.190 nan 0.000 0.474 249 V N 2.608 122.318 119.914 -0.339 0.000 2.823 249 V HA 0.721 4.840 4.120 -0.001 0.000 0.312 249 V C -2.775 173.214 176.094 -0.175 0.000 1.072 249 V CA -2.800 59.291 62.300 -0.349 0.000 0.937 249 V CB 1.838 33.299 31.823 -0.603 0.000 1.013 249 V HN 0.641 nan 8.190 nan 0.000 0.430 250 P HA 0.124 nan 4.420 nan 0.000 0.272 250 P C 1.107 178.400 177.300 -0.013 0.000 1.248 250 P CA 0.420 63.519 63.100 -0.003 0.000 0.799 250 P CB 0.555 32.284 31.700 0.048 0.000 0.997 251 S N 0.387 116.105 115.700 0.030 0.000 2.354 251 S HA -0.094 4.375 4.470 -0.001 0.000 0.219 251 S C 1.591 176.210 174.600 0.031 0.000 1.035 251 S CA 1.767 59.987 58.200 0.033 0.000 1.037 251 S CB -1.314 61.923 63.200 0.061 0.000 0.956 251 S HN 0.651 nan 8.310 nan 0.000 0.428 252 G N 0.267 109.094 108.800 0.045 0.000 3.782 252 G HA2 0.316 4.276 3.960 -0.001 0.000 0.288 252 G HA3 0.316 4.276 3.960 -0.001 0.000 0.288 252 G C 0.232 175.171 174.900 0.065 0.000 1.300 252 G CA -0.192 44.940 45.100 0.053 0.000 1.261 252 G HN 0.401 nan 8.290 nan 0.000 0.591 253 E N -0.120 120.116 120.200 0.060 0.000 2.921 253 E HA 0.060 4.410 4.350 -0.001 0.000 0.203 253 E C 0.986 177.656 176.600 0.117 0.000 0.975 253 E CA -0.035 56.433 56.400 0.114 0.000 1.225 253 E CB 0.667 30.450 29.700 0.137 0.000 1.048 253 E HN 0.518 nan 8.360 nan 0.000 0.477 254 E N 0.307 120.525 120.200 0.031 0.000 2.118 254 E HA -0.128 4.222 4.350 -0.001 0.000 0.195 254 E C 0.434 177.169 176.600 0.225 0.000 0.992 254 E CA 0.949 57.349 56.400 -0.001 0.000 0.804 254 E CB 0.187 29.877 29.700 -0.017 0.000 0.741 254 E HN 0.148 nan 8.360 nan 0.000 0.458 255 Q N 1.067 121.002 119.800 0.225 0.000 2.288 255 Q HA 0.234 4.574 4.340 -0.001 0.000 0.258 255 Q C -0.409 175.745 176.000 0.255 0.000 0.957 255 Q CA 0.319 56.263 55.803 0.235 0.000 0.919 255 Q CB 1.219 30.046 28.738 0.149 0.000 1.185 255 Q HN 0.139 nan 8.270 nan 0.000 0.408 256 R N 2.990 123.625 120.500 0.225 0.000 2.358 256 R HA 0.373 4.712 4.340 -0.001 0.000 0.309 256 R C -1.199 175.163 176.300 0.104 0.000 1.026 256 R CA -0.426 55.776 56.100 0.170 0.000 0.909 256 R CB 0.864 31.204 30.300 0.067 0.000 1.153 256 R HN 0.474 nan 8.270 nan 0.000 0.515 257 Y N 1.115 121.537 120.300 0.204 0.000 2.326 257 Y HA 0.239 4.788 4.550 -0.001 0.000 0.331 257 Y C 0.345 176.554 175.900 0.514 0.000 0.962 257 Y CA -0.773 57.536 58.100 0.348 0.000 1.167 257 Y CB 2.292 40.881 38.460 0.216 0.000 1.148 257 Y HN 0.428 nan 8.280 nan 0.000 0.463 258 T N -0.784 114.061 114.554 0.485 0.000 2.823 258 T HA 0.416 4.765 4.350 -0.001 0.000 0.279 258 T C -0.635 174.067 174.700 0.002 0.000 0.998 258 T CA -0.745 61.485 62.100 0.216 0.000 0.994 258 T CB 1.249 70.178 68.868 0.103 0.000 0.960 258 T HN 0.698 nan 8.240 nan 0.000 0.448 259 c N 4.220 122.580 118.600 -0.399 0.000 2.239 259 c HA 0.469 5.038 4.570 -0.001 0.000 0.325 259 c C -0.258 173.610 174.090 -0.371 0.000 1.231 259 c CA -0.527 55.375 56.329 -0.713 0.000 1.652 259 c CB -1.784 40.097 42.510 -1.048 0.000 2.284 259 c HN 1.011 nan 8.230 nan 0.000 0.499 260 H N 3.644 122.545 119.070 -0.282 0.000 2.846 260 H HA 0.400 4.956 4.556 -0.001 0.000 0.278 260 H C 0.109 175.342 175.328 -0.159 0.000 1.117 260 H CA 0.137 56.087 56.048 -0.164 0.000 1.406 260 H CB 0.613 30.312 29.762 -0.105 0.000 1.445 260 H HN 0.497 nan 8.280 nan 0.000 0.469 261 V N 4.271 124.131 119.914 -0.090 0.000 2.539 261 V HA 0.300 4.419 4.120 -0.001 0.000 0.292 261 V C 0.046 176.113 176.094 -0.046 0.000 1.045 261 V CA -0.698 61.546 62.300 -0.094 0.000 0.945 261 V CB 1.569 33.316 31.823 -0.127 0.000 0.993 261 V HN 0.754 nan 8.190 nan 0.000 0.464 262 Q N 3.393 123.170 119.800 -0.037 0.000 2.285 262 Q HA 0.565 4.904 4.340 -0.001 0.000 0.269 262 Q C -1.167 174.865 176.000 0.054 0.000 1.030 262 Q CA -0.510 55.294 55.803 0.001 0.000 0.788 262 Q CB 2.567 31.301 28.738 -0.005 0.000 1.266 262 Q HN 0.866 nan 8.270 nan 0.000 0.438 263 H N 0.734 119.766 119.070 -0.064 0.000 3.014 263 H HA 0.132 4.687 4.556 -0.001 0.000 0.337 263 H C -0.407 174.916 175.328 -0.009 0.000 1.320 263 H CA -0.255 55.764 56.048 -0.049 0.000 1.128 263 H CB 1.978 31.693 29.762 -0.078 0.000 1.862 263 H HN 0.699 nan 8.280 nan 0.000 0.536 264 E N 1.277 121.158 120.200 -0.532 0.000 2.122 264 E HA 0.015 4.364 4.350 -0.001 0.000 0.190 264 E C 1.832 178.404 176.600 -0.047 0.000 0.977 264 E CA 0.822 57.070 56.400 -0.254 0.000 0.820 264 E CB 0.092 29.621 29.700 -0.285 0.000 0.770 264 E HN 0.701 nan 8.360 nan 0.000 0.462 265 G N 0.822 109.695 108.800 0.122 0.000 2.559 265 G HA2 -0.064 3.896 3.960 -0.001 0.000 0.216 265 G HA3 -0.064 3.896 3.960 -0.001 0.000 0.216 265 G C 0.460 175.483 174.900 0.204 0.000 1.126 265 G CA 0.099 45.361 45.100 0.269 0.000 0.778 265 G HN 0.032 nan 8.290 nan 0.000 0.543 266 L N 0.564 121.902 121.223 0.191 0.000 2.292 266 L HA 0.262 4.602 4.340 -0.001 0.000 0.284 266 L C -1.257 175.649 176.870 0.060 0.000 1.065 266 L CA -1.813 53.090 54.840 0.105 0.000 0.806 266 L CB 2.017 44.130 42.059 0.090 0.000 1.175 266 L HN -0.073 nan 8.230 nan 0.000 0.431 267 P HA -0.023 nan 4.420 nan 0.000 0.219 267 P C -0.493 176.818 177.300 0.019 0.000 1.150 267 P CA 1.189 64.306 63.100 0.028 0.000 0.814 267 P CB 0.338 32.053 31.700 0.025 0.000 0.787 268 K N -1.165 119.246 120.400 0.017 0.000 2.508 268 K HA 0.383 4.703 4.320 -0.001 0.000 0.260 268 K C -2.812 173.792 176.600 0.006 0.000 0.949 268 K CA -2.271 54.022 56.287 0.009 0.000 0.834 268 K CB 1.706 34.208 32.500 0.005 0.000 1.365 268 K HN -0.209 nan 8.250 nan 0.000 0.437 269 P HA 0.055 nan 4.420 nan 0.000 0.271 269 P C -0.737 176.542 177.300 -0.036 0.000 1.233 269 P CA 0.052 63.149 63.100 -0.005 0.000 0.764 269 P CB 0.433 32.142 31.700 0.015 0.000 0.825 270 L N 3.524 124.714 121.223 -0.055 0.000 2.421 270 L HA 0.430 4.769 4.340 -0.001 0.000 0.263 270 L C 0.726 177.494 176.870 -0.170 0.000 1.122 270 L CA 0.059 54.847 54.840 -0.087 0.000 0.804 270 L CB 0.873 42.894 42.059 -0.064 0.000 1.150 270 L HN 0.399 nan 8.230 nan 0.000 0.457 271 T N 2.317 116.756 114.554 -0.192 0.000 2.916 271 T HA 0.680 5.030 4.350 -0.001 0.000 0.298 271 T C -0.626 173.978 174.700 -0.160 0.000 1.031 271 T CA -0.663 61.263 62.100 -0.290 0.000 0.993 271 T CB 1.817 70.428 68.868 -0.429 0.000 1.045 271 T HN 0.261 nan 8.240 nan 0.000 0.454 272 L N 1.616 122.753 121.223 -0.143 0.000 2.350 272 L HA 0.761 5.100 4.340 -0.001 0.000 0.260 272 L C -0.048 176.858 176.870 0.060 0.000 1.015 272 L CA -1.144 53.676 54.840 -0.033 0.000 0.821 272 L CB 2.586 44.638 42.059 -0.012 0.000 1.370 272 L HN 0.481 nan 8.230 nan 0.000 0.416 273 R N -0.662 119.921 120.500 0.138 0.000 3.076 273 R HA 0.453 4.793 4.340 -0.001 0.000 0.239 273 R C -1.664 174.823 176.300 0.312 0.000 1.392 273 R CA -0.612 55.640 56.100 0.253 0.000 1.044 273 R CB 1.447 31.863 30.300 0.194 0.000 1.389 273 R HN 0.499 nan 8.270 nan 0.000 0.498 274 W N 1.457 122.828 121.300 0.118 0.000 2.448 274 W HA 0.274 4.934 4.660 -0.001 0.000 0.339 274 W C -0.426 176.108 176.519 0.026 0.000 1.124 274 W CA -0.430 56.956 57.345 0.068 0.000 1.262 274 W CB 0.940 30.409 29.460 0.015 0.000 1.251 274 W HN 0.256 nan 8.180 nan 0.000 0.597 275 E N 5.272 125.032 120.200 -0.732 0.000 2.338 275 E HA 0.131 4.480 4.350 -0.001 0.000 0.272 275 E C -1.724 174.197 176.600 -1.130 0.000 1.029 275 E CA -1.275 54.682 56.400 -0.740 0.000 0.872 275 E CB 0.219 29.598 29.700 -0.535 0.000 1.015 275 E HN 0.265 nan 8.360 nan 0.000 0.417 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.791 63.100 -0.516 0.000 0.800 276 P CB 0.000 31.548 31.700 -0.253 0.000 0.726