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 2guo_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFFT SVSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASQRMEPRAP DATA SEQUENCE WIEQEGPEYW DGETRKVKAH SQTHRVDLGT LRGYYNQSEA GSHTVQRMYG DATA SEQUENCE cDVGSDWRFL RGYHQYAYDG KDYIALKEDL RSWTAADMAA QTTKHKWEAA DATA SEQUENCE HVAEQLRAYL EGTcVEWLRR YLENGKETLQ RTDAPKTHMT HHAVSDHEAT DATA SEQUENCE LRcWALSFYP AEITLTWQRD GEDQTQDTEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE SGQEQRYTcH VQHEGLPKPL TLRWE 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 0.000 174.787 174.900 -0.189 0.000 0.946 1 G CA 0.000 45.074 45.100 -0.043 0.000 0.502 2 S N 0.475 115.991 115.700 -0.307 0.000 2.541 2 S HA 0.766 5.236 4.470 -0.001 0.000 0.283 2 S C -0.263 174.061 174.600 -0.459 0.000 1.196 2 S CA -0.425 57.626 58.200 -0.248 0.000 1.062 2 S CB 0.970 64.102 63.200 -0.114 0.000 1.009 2 S HN 0.308 nan 8.310 nan 0.000 0.502 3 H N 0.947 120.039 119.070 0.037 0.000 2.949 3 H HA 0.697 5.252 4.556 -0.001 0.000 0.356 3 H C -0.713 174.630 175.328 0.025 0.000 1.212 3 H CA -0.727 55.324 56.048 0.003 0.000 1.136 3 H CB 1.758 31.464 29.762 -0.093 0.000 1.869 3 H HN 0.781 nan 8.280 nan 0.000 0.556 4 S N 0.619 116.439 115.700 0.200 0.000 2.550 4 S HA 0.529 4.999 4.470 -0.001 0.000 0.270 4 S C -0.975 173.752 174.600 0.212 0.000 1.145 4 S CA -0.951 57.366 58.200 0.194 0.000 0.852 4 S CB 2.527 65.855 63.200 0.214 0.000 1.119 4 S HN 0.598 nan 8.310 nan 0.000 0.465 5 M N 2.230 121.966 119.600 0.227 0.000 2.321 5 M HA 0.619 5.099 4.480 -0.001 0.000 0.315 5 M C -1.238 175.219 176.300 0.261 0.000 1.052 5 M CA -0.358 55.100 55.300 0.263 0.000 0.936 5 M CB 1.590 34.364 32.600 0.291 0.000 1.639 5 M HN 0.908 nan 8.290 nan 0.000 0.433 6 R N 2.906 123.517 120.500 0.185 0.000 2.673 6 R HA 0.505 4.844 4.340 -0.001 0.000 0.281 6 R C -2.080 174.051 176.300 -0.282 0.000 0.991 6 R CA -0.621 55.481 56.100 0.003 0.000 0.896 6 R CB 2.354 32.589 30.300 -0.108 0.000 1.201 6 R HN 0.623 nan 8.270 nan 0.000 0.457 7 Y N 1.599 121.654 120.300 -0.408 0.000 2.393 7 Y HA 0.500 5.049 4.550 -0.001 0.000 0.341 7 Y C -0.623 174.718 175.900 -0.932 0.000 0.988 7 Y CA -0.505 57.244 58.100 -0.585 0.000 1.078 7 Y CB 1.486 39.577 38.460 -0.616 0.000 1.203 7 Y HN 0.379 nan 8.280 nan 0.000 0.453 8 F N 3.207 122.827 119.950 -0.550 0.000 2.540 8 F HA 0.631 5.157 4.527 -0.002 0.000 0.317 8 F C -1.189 174.235 175.800 -0.626 0.000 1.104 8 F CA -1.138 56.646 58.000 -0.360 0.000 0.913 8 F CB 1.362 40.265 39.000 -0.160 0.000 1.170 8 F HN 0.200 nan 8.300 nan 0.000 0.450 9 F N 0.407 120.465 119.950 0.180 0.000 2.569 9 F HA 0.660 5.186 4.527 -0.002 0.000 0.312 9 F C -0.298 175.594 175.800 0.153 0.000 1.109 9 F CA -0.835 57.233 58.000 0.115 0.000 0.919 9 F CB 2.563 41.752 39.000 0.316 0.000 1.211 9 F HN 0.220 nan 8.300 nan 0.000 0.446 10 T N 1.447 116.107 114.554 0.176 0.000 2.881 10 T HA 0.601 4.950 4.350 -0.001 0.000 0.290 10 T C -0.940 173.889 174.700 0.216 0.000 1.000 10 T CA -0.883 61.310 62.100 0.156 0.000 0.978 10 T CB 1.674 70.569 68.868 0.045 0.000 0.997 10 T HN 0.463 nan 8.240 nan 0.000 0.443 11 S N 1.787 117.655 115.700 0.280 0.000 2.500 11 S HA 0.725 5.194 4.470 -0.001 0.000 0.301 11 S C -0.662 174.042 174.600 0.174 0.000 1.092 11 S CA -0.772 57.619 58.200 0.318 0.000 1.030 11 S CB 1.674 65.146 63.200 0.453 0.000 1.031 11 S HN 0.522 nan 8.310 nan 0.000 0.483 12 V N 2.904 122.910 119.914 0.155 0.000 2.443 12 V HA 0.467 4.587 4.120 -0.001 0.000 0.293 12 V C 0.247 176.406 176.094 0.107 0.000 1.021 12 V CA -0.887 61.474 62.300 0.102 0.000 0.848 12 V CB 1.677 33.535 31.823 0.058 0.000 0.998 12 V HN 1.011 nan 8.190 nan 0.000 0.424 13 S N 5.088 120.856 115.700 0.114 0.000 2.576 13 S HA 0.540 5.009 4.470 -0.001 0.000 0.276 13 S C 0.077 174.720 174.600 0.071 0.000 1.339 13 S CA -0.662 57.602 58.200 0.107 0.000 1.039 13 S CB 0.526 63.810 63.200 0.139 0.000 0.902 13 S HN 0.847 nan 8.310 nan 0.000 0.516 14 R N 0.365 120.902 120.500 0.063 0.000 2.718 14 R HA 0.342 4.682 4.340 -0.001 0.000 0.266 14 R C -3.363 172.961 176.300 0.040 0.000 1.776 14 R CA -1.701 54.424 56.100 0.041 0.000 1.567 14 R CB 0.151 30.472 30.300 0.035 0.000 1.336 14 R HN 0.355 nan 8.270 nan 0.000 0.619 15 P HA 0.015 nan 4.420 nan 0.000 0.261 15 P C 0.900 178.218 177.300 0.030 0.000 1.203 15 P CA 1.296 64.421 63.100 0.042 0.000 0.767 15 P CB 0.816 32.545 31.700 0.048 0.000 0.785 16 G N 3.536 112.353 108.800 0.028 0.000 2.159 16 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.256 16 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.256 16 G C 0.710 175.621 174.900 0.019 0.000 0.977 16 G CA -0.221 44.892 45.100 0.021 0.000 0.652 16 G HN 0.552 nan 8.290 nan 0.000 0.531 17 R N -0.274 120.240 120.500 0.022 0.000 2.659 17 R HA 0.512 4.851 4.340 -0.001 0.000 0.418 17 R C 0.992 177.307 176.300 0.025 0.000 1.076 17 R CA 0.567 56.679 56.100 0.020 0.000 1.093 17 R CB 0.761 31.071 30.300 0.016 0.000 1.400 17 R HN 1.468 nan 8.270 nan 0.000 0.583 18 G N 0.761 109.579 108.800 0.029 0.000 2.422 18 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.607 18 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.607 18 G C -0.993 173.933 174.900 0.043 0.000 1.270 18 G CA -0.974 44.146 45.100 0.033 0.000 0.992 18 G HN 0.181 nan 8.290 nan 0.000 0.499 19 E N 0.869 121.099 120.200 0.050 0.000 2.345 19 E HA 0.448 4.797 4.350 -0.001 0.000 0.259 19 E C -2.037 174.612 176.600 0.083 0.000 1.117 19 E CA -1.287 55.150 56.400 0.062 0.000 0.913 19 E CB 0.589 30.324 29.700 0.059 0.000 1.057 19 E HN 0.295 nan 8.360 nan 0.000 0.432 20 P HA -0.028 nan 4.420 nan 0.000 0.267 20 P C -0.812 176.588 177.300 0.166 0.000 1.200 20 P CA 0.053 63.233 63.100 0.133 0.000 0.772 20 P CB 0.468 32.266 31.700 0.163 0.000 0.855 21 R N 2.836 123.428 120.500 0.154 0.000 2.389 21 R HA 0.388 4.728 4.340 -0.001 0.000 0.295 21 R C -1.344 175.116 176.300 0.267 0.000 1.075 21 R CA 0.057 56.252 56.100 0.158 0.000 1.005 21 R CB -0.694 29.661 30.300 0.091 0.000 0.987 21 R HN 0.388 nan 8.270 nan 0.000 0.452 22 F N 6.291 126.326 119.950 0.143 0.000 2.529 22 F HA 0.589 5.116 4.527 -0.000 0.000 0.320 22 F C -1.331 174.599 175.800 0.216 0.000 1.118 22 F CA -1.069 57.064 58.000 0.221 0.000 0.915 22 F CB 1.184 40.355 39.000 0.285 0.000 1.161 22 F HN 0.307 nan 8.300 nan 0.000 0.445 23 I N 5.283 125.529 120.570 -0.540 0.000 2.582 23 I HA 0.685 4.854 4.170 -0.001 0.000 0.292 23 I C -0.799 174.964 176.117 -0.589 0.000 1.066 23 I CA -0.826 60.231 61.300 -0.405 0.000 1.053 23 I CB 1.296 39.187 38.000 -0.182 0.000 1.241 23 I HN 0.781 nan 8.210 nan 0.000 0.421 24 A N 5.952 128.551 122.820 -0.368 0.000 2.414 24 A HA 0.921 5.240 4.320 -0.001 0.000 0.306 24 A C -0.832 176.628 177.584 -0.207 0.000 1.054 24 A CA -0.548 51.294 52.037 -0.325 0.000 0.724 24 A CB 2.181 21.135 19.000 -0.076 0.000 1.267 24 A HN 0.691 nan 8.150 nan 0.000 0.418 25 V N -1.081 118.686 119.914 -0.246 0.000 3.087 25 V HA 0.995 5.115 4.120 -0.001 0.000 0.306 25 V C -0.067 175.942 176.094 -0.143 0.000 1.187 25 V CA -0.105 62.097 62.300 -0.163 0.000 0.999 25 V CB 1.435 33.212 31.823 -0.076 0.000 1.049 25 V HN 1.701 nan 8.190 nan 0.000 0.431 26 G N 1.071 109.649 108.800 -0.371 0.000 2.524 26 G HA2 0.743 4.703 3.960 -0.001 0.000 0.310 26 G HA3 0.743 4.703 3.960 -0.001 0.000 0.310 26 G C -2.190 172.490 174.900 -0.367 0.000 1.279 26 G CA -0.740 43.987 45.100 -0.622 0.000 0.974 26 G HN 0.719 nan 8.290 nan 0.000 0.484 27 Y N 0.020 120.364 120.300 0.073 0.000 2.477 27 Y HA 0.506 5.056 4.550 0.001 0.000 0.347 27 Y C -0.158 176.024 175.900 0.470 0.000 0.981 27 Y CA -0.733 57.590 58.100 0.371 0.000 1.033 27 Y CB 2.910 41.565 38.460 0.323 0.000 1.245 27 Y HN 0.386 nan 8.280 nan 0.000 0.455 28 V N 4.542 124.803 119.914 0.578 0.000 2.370 28 V HA 0.271 4.390 4.120 -0.001 0.000 0.283 28 V C -0.208 176.112 176.094 0.377 0.000 1.023 28 V CA -0.648 61.852 62.300 0.332 0.000 0.857 28 V CB 0.775 32.657 31.823 0.097 0.000 0.985 28 V HN 0.988 nan 8.190 nan 0.000 0.443 29 D N 3.444 124.035 120.400 0.319 0.000 3.771 29 D HA -0.245 4.394 4.640 -0.001 0.000 0.145 29 D C 0.540 177.035 176.300 0.325 0.000 0.892 29 D CA 1.842 56.008 54.000 0.276 0.000 1.080 29 D CB -0.355 40.616 40.800 0.286 0.000 0.498 29 D HN 0.712 nan 8.370 nan 0.000 0.499 30 D N 0.799 121.418 120.400 0.365 0.000 2.427 30 D HA 0.151 4.790 4.640 -0.001 0.000 0.224 30 D C -0.285 176.451 176.300 0.727 0.000 1.157 30 D CA 0.369 54.631 54.000 0.437 0.000 0.828 30 D CB 0.260 41.173 40.800 0.189 0.000 0.974 30 D HN 0.061 nan 8.370 nan 0.000 0.498 31 T N 0.934 115.898 114.554 0.682 0.000 2.791 31 T HA 0.167 4.517 4.350 -0.001 0.000 0.288 31 T C 0.036 174.900 174.700 0.274 0.000 0.999 31 T CA -0.536 61.859 62.100 0.492 0.000 0.952 31 T CB 2.484 71.625 68.868 0.455 0.000 0.938 31 T HN -0.040 nan 8.240 nan 0.000 0.444 32 Q N 2.349 122.053 119.800 -0.160 0.000 2.332 32 Q HA 0.275 4.614 4.340 -0.001 0.000 0.263 32 Q C -0.081 175.812 176.000 -0.178 0.000 0.979 32 Q CA -0.059 55.365 55.803 -0.631 0.000 0.885 32 Q CB 0.339 28.649 28.738 -0.713 0.000 1.218 32 Q HN 0.832 nan 8.270 nan 0.000 0.405 33 F N 2.301 122.040 119.950 -0.352 0.000 2.834 33 F HA 0.318 4.844 4.527 -0.002 0.000 0.332 33 F C -0.545 175.098 175.800 -0.262 0.000 1.056 33 F CA -0.418 57.348 58.000 -0.391 0.000 1.178 33 F CB 0.413 39.090 39.000 -0.539 0.000 1.037 33 F HN 0.179 nan 8.300 nan 0.000 0.580 34 V N 0.484 119.991 119.914 -0.679 0.000 3.087 34 V HA 0.878 4.998 4.120 -0.001 0.000 0.306 34 V C -0.921 175.009 176.094 -0.274 0.000 1.187 34 V CA -1.164 60.909 62.300 -0.379 0.000 0.999 34 V CB 1.883 33.502 31.823 -0.341 0.000 1.049 34 V HN 0.591 nan 8.190 nan 0.000 0.431 35 R N 1.902 122.344 120.500 -0.097 0.000 2.764 35 R HA 0.875 5.214 4.340 -0.001 0.000 0.270 35 R C -2.069 174.290 176.300 0.099 0.000 1.014 35 R CA -0.675 55.391 56.100 -0.058 0.000 0.904 35 R CB 1.993 32.230 30.300 -0.105 0.000 1.236 35 R HN 0.924 nan 8.270 nan 0.000 0.466 36 F N 1.023 120.940 119.950 -0.056 0.000 2.581 36 F HA 0.506 5.032 4.527 -0.002 0.000 0.311 36 F C -1.736 174.056 175.800 -0.014 0.000 1.113 36 F CA -0.614 57.395 58.000 0.014 0.000 0.935 36 F CB 2.442 41.516 39.000 0.123 0.000 1.232 36 F HN 0.711 nan 8.300 nan 0.000 0.445 37 D N 2.425 122.424 120.400 -0.668 0.000 2.757 37 D HA 0.202 4.842 4.640 -0.001 0.000 0.249 37 D C 0.401 176.312 176.300 -0.649 0.000 1.168 37 D CA -0.045 53.690 54.000 -0.441 0.000 0.870 37 D CB 2.331 42.976 40.800 -0.259 0.000 1.411 37 D HN 0.550 nan 8.370 nan 0.000 0.525 38 S N 2.390 117.949 115.700 -0.236 0.000 2.447 38 S HA -0.130 4.340 4.470 -0.001 0.000 0.233 38 S C 0.853 175.416 174.600 -0.063 0.000 1.006 38 S CA 0.779 58.958 58.200 -0.036 0.000 0.957 38 S CB 0.098 63.467 63.200 0.281 0.000 0.773 38 S HN 0.376 nan 8.310 nan 0.000 0.507 39 D N 1.894 122.247 120.400 -0.078 0.000 2.339 39 D HA 0.467 5.106 4.640 -0.001 0.000 0.217 39 D C 0.712 176.958 176.300 -0.090 0.000 1.050 39 D CA 0.399 54.365 54.000 -0.056 0.000 0.856 39 D CB 0.269 41.050 40.800 -0.032 0.000 0.922 39 D HN 0.596 nan 8.370 nan 0.000 0.518 40 A N 0.204 122.930 122.820 -0.156 0.000 2.287 40 A HA 0.607 4.927 4.320 -0.001 0.000 0.273 40 A C 1.534 179.052 177.584 -0.110 0.000 1.091 40 A CA 0.172 52.123 52.037 -0.144 0.000 0.817 40 A CB 0.703 19.587 19.000 -0.193 0.000 1.069 40 A HN 0.118 nan 8.150 nan 0.000 0.492 41 A N 0.382 123.154 122.820 -0.081 0.000 1.930 41 A HA -0.024 4.295 4.320 -0.001 0.000 0.217 41 A C 2.362 179.921 177.584 -0.042 0.000 1.175 41 A CA 2.225 54.231 52.037 -0.051 0.000 0.627 41 A CB -1.008 17.966 19.000 -0.043 0.000 0.815 41 A HN 1.608 nan 8.150 nan 0.000 0.443 42 S N -1.685 113.980 115.700 -0.058 0.000 2.406 42 S HA -0.141 4.328 4.470 -0.001 0.000 0.228 42 S C 0.885 175.496 174.600 0.019 0.000 1.020 42 S CA 1.062 59.245 58.200 -0.029 0.000 0.965 42 S CB -0.303 62.870 63.200 -0.046 0.000 0.798 42 S HN 0.523 nan 8.310 nan 0.000 0.488 43 Q N 0.582 120.388 119.800 0.011 0.000 2.457 43 Q HA -0.139 4.201 4.340 -0.001 0.000 0.283 43 Q C -0.735 175.476 176.000 0.351 0.000 1.234 43 Q CA 0.968 56.868 55.803 0.163 0.000 0.877 43 Q CB -1.285 27.548 28.738 0.159 0.000 1.250 43 Q HN 0.657 nan 8.270 nan 0.000 0.481 44 R N -0.294 120.377 120.500 0.286 0.000 2.807 44 R HA 0.524 4.864 4.340 -0.001 0.000 0.276 44 R C 0.188 176.742 176.300 0.424 0.000 0.979 44 R CA -1.348 54.937 56.100 0.309 0.000 0.928 44 R CB 0.867 31.250 30.300 0.137 0.000 1.191 44 R HN 0.160 nan 8.270 nan 0.000 0.471 45 M N 1.786 121.629 119.600 0.406 0.000 2.238 45 M HA 0.072 4.552 4.480 -0.001 0.000 0.350 45 M C -0.499 175.976 176.300 0.292 0.000 1.321 45 M CA 1.173 56.708 55.300 0.392 0.000 1.097 45 M CB 0.293 33.093 32.600 0.333 0.000 1.713 45 M HN 0.364 nan 8.290 nan 0.000 0.455 46 E N 6.606 126.896 120.200 0.150 0.000 2.238 46 E HA 0.502 4.851 4.350 -0.001 0.000 0.267 46 E C -2.538 174.005 176.600 -0.096 0.000 0.887 46 E CA -2.160 54.171 56.400 -0.116 0.000 0.769 46 E CB 1.317 30.947 29.700 -0.117 0.000 1.187 46 E HN 0.481 nan 8.360 nan 0.000 0.416 47 P HA 0.098 nan 4.420 nan 0.000 0.271 47 P C -0.176 177.039 177.300 -0.143 0.000 1.216 47 P CA -0.216 62.822 63.100 -0.104 0.000 0.776 47 P CB 0.931 32.504 31.700 -0.212 0.000 0.881 48 R N 0.613 121.020 120.500 -0.156 0.000 2.549 48 R HA 0.473 4.813 4.340 -0.001 0.000 0.361 48 R C -0.021 176.147 176.300 -0.220 0.000 0.969 48 R CA -0.243 55.746 56.100 -0.184 0.000 1.158 48 R CB 0.785 30.966 30.300 -0.198 0.000 1.456 48 R HN 0.554 nan 8.270 nan 0.000 0.540 49 A N 1.316 123.940 122.820 -0.328 0.000 2.449 49 A HA 0.601 4.920 4.320 -0.001 0.000 0.302 49 A C -2.113 175.162 177.584 -0.514 0.000 1.048 49 A CA -1.242 50.504 52.037 -0.485 0.000 0.708 49 A CB 1.880 20.348 19.000 -0.887 0.000 1.274 49 A HN -0.190 nan 8.150 nan 0.000 0.410 50 P HA -0.132 nan 4.420 nan 0.000 0.218 50 P C 1.202 178.448 177.300 -0.090 0.000 1.148 50 P CA 1.366 64.381 63.100 -0.141 0.000 0.822 50 P CB -0.126 31.567 31.700 -0.012 0.000 0.784 51 W N -1.006 120.307 121.300 0.022 0.000 2.800 51 W HA 0.165 4.824 4.660 -0.002 0.000 0.249 51 W C 1.199 177.738 176.519 0.034 0.000 1.294 51 W CA -0.271 57.087 57.345 0.021 0.000 1.402 51 W CB -1.244 28.214 29.460 -0.003 0.000 1.126 51 W HN -0.132 nan 8.180 nan 0.000 0.652 52 I N 1.577 121.972 120.570 -0.292 0.000 3.419 52 I HA -0.033 4.136 4.170 -0.001 0.000 0.286 52 I C 2.178 178.387 176.117 0.154 0.000 1.268 52 I CA 0.966 62.200 61.300 -0.110 0.000 1.414 52 I CB -0.250 37.593 38.000 -0.261 0.000 1.074 52 I HN -0.132 nan 8.210 nan 0.000 0.457 53 E N 0.285 120.544 120.200 0.098 0.000 2.204 53 E HA -0.261 4.088 4.350 -0.001 0.000 0.194 53 E C 1.844 178.565 176.600 0.202 0.000 0.989 53 E CA 1.090 57.577 56.400 0.145 0.000 0.824 53 E CB -0.093 29.619 29.700 0.019 0.000 0.756 53 E HN 0.689 nan 8.360 nan 0.000 0.477 54 Q N 0.976 120.876 119.800 0.168 0.000 2.437 54 Q HA -0.056 4.283 4.340 -0.001 0.000 0.210 54 Q C 0.092 176.193 176.000 0.168 0.000 0.972 54 Q CA 0.570 56.465 55.803 0.154 0.000 0.903 54 Q CB 0.035 28.852 28.738 0.131 0.000 0.967 54 Q HN 0.016 nan 8.270 nan 0.000 0.486 55 E N 1.878 122.177 120.200 0.165 0.000 2.414 55 E HA 0.163 4.512 4.350 -0.001 0.000 0.263 55 E C 0.244 177.008 176.600 0.274 0.000 1.000 55 E CA 0.548 56.971 56.400 0.038 0.000 0.914 55 E CB 0.772 30.128 29.700 -0.574 0.000 0.948 55 E HN 0.372 nan 8.360 nan 0.000 0.444 56 G N 2.939 111.869 108.800 0.216 0.000 2.621 56 G HA2 0.172 4.131 3.960 -0.001 0.000 0.271 56 G HA3 0.172 4.131 3.960 -0.001 0.000 0.271 56 G C -1.550 173.570 174.900 0.366 0.000 1.236 56 G CA -0.926 44.336 45.100 0.269 0.000 0.958 56 G HN 0.292 nan 8.290 nan 0.000 0.512 57 P HA -0.100 nan 4.420 nan 0.000 0.216 57 P C 1.418 178.868 177.300 0.251 0.000 1.153 57 P CA 1.339 64.619 63.100 0.299 0.000 0.858 57 P CB 0.192 32.005 31.700 0.189 0.000 0.789 58 E N -1.466 118.848 120.200 0.190 0.000 2.070 58 E HA -0.234 4.115 4.350 -0.001 0.000 0.197 58 E C 2.041 178.709 176.600 0.114 0.000 1.004 58 E CA 1.193 57.678 56.400 0.141 0.000 0.805 58 E CB -1.319 28.462 29.700 0.134 0.000 0.744 58 E HN 0.329 nan 8.360 nan 0.000 0.451 59 Y N -0.460 119.829 120.300 -0.019 0.000 2.081 59 Y HA -0.288 4.261 4.550 -0.001 0.000 0.280 59 Y C 1.768 177.492 175.900 -0.292 0.000 1.163 59 Y CA 1.919 59.891 58.100 -0.213 0.000 1.135 59 Y CB -0.411 37.823 38.460 -0.376 0.000 0.970 59 Y HN 0.091 nan 8.280 nan 0.000 0.498 60 W N 0.539 121.960 121.300 0.202 0.000 2.418 60 W HA -0.114 4.545 4.660 -0.002 0.000 0.292 60 W C 2.181 178.697 176.519 -0.005 0.000 1.213 60 W CA 0.946 58.342 57.345 0.085 0.000 1.283 60 W CB -0.428 29.121 29.460 0.148 0.000 1.119 60 W HN 0.048 nan 8.180 nan 0.000 0.542 61 D N -0.291 120.228 120.400 0.199 0.000 2.097 61 D HA -0.142 4.498 4.640 -0.001 0.000 0.195 61 D C 2.401 178.700 176.300 -0.002 0.000 0.989 61 D CA 1.908 55.965 54.000 0.096 0.000 0.827 61 D CB -1.108 39.745 40.800 0.089 0.000 0.966 61 D HN 0.212 nan 8.370 nan 0.000 0.456 62 G N 0.955 109.714 108.800 -0.068 0.000 2.421 62 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.216 62 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.216 62 G C 1.521 176.289 174.900 -0.221 0.000 1.171 62 G CA 0.513 45.530 45.100 -0.138 0.000 0.775 62 G HN 0.146 nan 8.290 nan 0.000 0.543 63 E N 0.511 120.501 120.200 -0.350 0.000 2.150 63 E HA -0.068 4.282 4.350 -0.001 0.000 0.193 63 E C 2.758 179.247 176.600 -0.184 0.000 0.985 63 E CA 1.157 57.342 56.400 -0.359 0.000 0.814 63 E CB -0.789 28.588 29.700 -0.539 0.000 0.752 63 E HN 0.329 nan 8.360 nan 0.000 0.466 64 T N 1.293 115.801 114.554 -0.077 0.000 2.746 64 T HA -0.124 4.225 4.350 -0.001 0.000 0.267 64 T C 1.956 176.576 174.700 -0.134 0.000 1.039 64 T CA 1.134 63.202 62.100 -0.054 0.000 1.142 64 T CB -0.082 68.821 68.868 0.058 0.000 0.866 64 T HN 0.144 nan 8.240 nan 0.000 0.444 65 R N 0.852 121.290 120.500 -0.104 0.000 2.083 65 R HA -0.060 4.279 4.340 -0.001 0.000 0.237 65 R C 2.592 178.809 176.300 -0.138 0.000 1.137 65 R CA 1.422 57.458 56.100 -0.107 0.000 0.951 65 R CB -0.168 30.085 30.300 -0.078 0.000 0.851 65 R HN 0.334 nan 8.270 nan 0.000 0.434 66 K N 0.002 120.313 120.400 -0.148 0.000 2.057 66 K HA -0.114 4.205 4.320 -0.001 0.000 0.207 66 K C 2.020 178.544 176.600 -0.126 0.000 1.049 66 K CA 1.170 57.385 56.287 -0.119 0.000 0.931 66 K CB -0.298 32.105 32.500 -0.162 0.000 0.714 66 K HN -0.008 nan 8.250 nan 0.000 0.440 67 V N 1.414 121.173 119.914 -0.259 0.000 2.548 67 V HA -0.221 3.899 4.120 -0.001 0.000 0.249 67 V C 1.623 177.444 176.094 -0.455 0.000 1.055 67 V CA 1.683 63.785 62.300 -0.330 0.000 1.065 67 V CB -0.163 31.468 31.823 -0.320 0.000 0.681 67 V HN 0.258 nan 8.190 nan 0.000 0.462 68 K N -0.021 120.107 120.400 -0.454 0.000 2.148 68 K HA -0.041 4.279 4.320 -0.001 0.000 0.204 68 K C 2.174 178.593 176.600 -0.301 0.000 1.050 68 K CA 1.293 57.343 56.287 -0.395 0.000 0.942 68 K CB -0.303 32.050 32.500 -0.246 0.000 0.724 68 K HN 0.549 nan 8.250 nan 0.000 0.446 69 A N 0.784 123.476 122.820 -0.215 0.000 1.897 69 A HA -0.143 4.176 4.320 -0.001 0.000 0.215 69 A C 1.621 179.066 177.584 -0.232 0.000 1.181 69 A CA 1.274 53.204 52.037 -0.178 0.000 0.620 69 A CB -0.588 18.333 19.000 -0.131 0.000 0.821 69 A HN 0.232 nan 8.150 nan 0.000 0.443 70 H N -0.533 118.285 119.070 -0.421 0.000 2.353 70 H HA -0.087 4.468 4.556 -0.002 0.000 0.300 70 H C 2.623 177.496 175.328 -0.758 0.000 1.090 70 H CA 1.700 57.411 56.048 -0.561 0.000 1.327 70 H CB -0.175 29.224 29.762 -0.605 0.000 1.383 70 H HN 0.516 nan 8.280 nan 0.000 0.508 71 S N -0.328 114.841 115.700 -0.884 0.000 2.368 71 S HA -0.184 4.285 4.470 -0.001 0.000 0.225 71 S C 2.025 176.366 174.600 -0.432 0.000 1.030 71 S CA 1.067 58.562 58.200 -1.175 0.000 0.999 71 S CB 0.006 62.514 63.200 -1.154 0.000 0.844 71 S HN 0.342 nan 8.310 nan 0.000 0.459 72 Q N 0.569 120.191 119.800 -0.296 0.000 2.079 72 Q HA -0.044 4.295 4.340 -0.001 0.000 0.200 72 Q C 2.403 178.349 176.000 -0.090 0.000 0.974 72 Q CA 1.787 57.501 55.803 -0.148 0.000 0.840 72 Q CB -1.401 27.262 28.738 -0.125 0.000 0.898 72 Q HN 0.571 nan 8.270 nan 0.000 0.430 73 T N 0.363 114.847 114.554 -0.117 0.000 2.684 73 T HA -0.159 4.190 4.350 -0.001 0.000 0.267 73 T C 1.648 176.426 174.700 0.129 0.000 1.036 73 T CA 1.396 63.478 62.100 -0.030 0.000 1.148 73 T CB -0.332 68.480 68.868 -0.093 0.000 0.863 73 T HN 0.484 nan 8.240 nan 0.000 0.436 74 H N 0.339 119.411 119.070 0.004 0.000 2.423 74 H HA 0.056 4.611 4.556 -0.001 0.000 0.297 74 H C 2.743 178.112 175.328 0.068 0.000 1.075 74 H CA 0.668 56.775 56.048 0.098 0.000 1.342 74 H CB 0.151 30.019 29.762 0.175 0.000 1.395 74 H HN 0.213 nan 8.280 nan 0.000 0.530 75 R N 0.236 120.826 120.500 0.149 0.000 2.083 75 R HA -0.122 4.217 4.340 -0.001 0.000 0.237 75 R C 2.422 178.748 176.300 0.043 0.000 1.137 75 R CA 1.354 57.504 56.100 0.084 0.000 0.951 75 R CB -0.252 30.071 30.300 0.039 0.000 0.851 75 R HN 0.115 nan 8.270 nan 0.000 0.434 76 V N 1.552 121.481 119.914 0.025 0.000 2.261 76 V HA -0.253 3.866 4.120 -0.001 0.000 0.246 76 V C 1.617 177.688 176.094 -0.038 0.000 1.047 76 V CA 1.999 64.293 62.300 -0.011 0.000 1.015 76 V CB -0.530 31.282 31.823 -0.018 0.000 0.642 76 V HN 0.262 nan 8.190 nan 0.000 0.446 77 D N 0.331 120.730 120.400 -0.002 0.000 2.133 77 D HA -0.208 4.431 4.640 -0.001 0.000 0.192 77 D C 2.091 178.314 176.300 -0.127 0.000 1.001 77 D CA 1.449 55.414 54.000 -0.059 0.000 0.844 77 D CB -0.469 40.374 40.800 0.071 0.000 0.944 77 D HN 0.351 nan 8.370 nan 0.000 0.447 78 L N 0.310 121.512 121.223 -0.036 0.000 2.081 78 L HA -0.140 4.199 4.340 -0.001 0.000 0.212 78 L C 2.555 179.377 176.870 -0.079 0.000 1.080 78 L CA 1.630 56.456 54.840 -0.023 0.000 0.754 78 L CB -0.601 41.501 42.059 0.072 0.000 0.893 78 L HN 0.117 nan 8.230 nan 0.000 0.433 79 G N -1.489 107.262 108.800 -0.083 0.000 2.394 79 G HA2 -0.180 3.780 3.960 -0.001 0.000 0.215 79 G HA3 -0.180 3.780 3.960 -0.001 0.000 0.215 79 G C 1.568 176.354 174.900 -0.191 0.000 1.165 79 G CA 1.004 46.046 45.100 -0.097 0.000 0.784 79 G HN 0.271 nan 8.290 nan 0.000 0.535 80 T N 1.653 116.044 114.554 -0.271 0.000 2.684 80 T HA -0.085 4.264 4.350 -0.001 0.000 0.267 80 T C 2.430 176.692 174.700 -0.729 0.000 1.036 80 T CA 1.084 62.883 62.100 -0.500 0.000 1.148 80 T CB -0.254 68.285 68.868 -0.548 0.000 0.863 80 T HN 0.136 nan 8.240 nan 0.000 0.436 81 L N 0.201 121.058 121.223 -0.610 0.000 2.093 81 L HA -0.043 4.296 4.340 -0.001 0.000 0.208 81 L C 2.909 179.650 176.870 -0.216 0.000 1.085 81 L CA 1.193 55.700 54.840 -0.555 0.000 0.755 81 L CB -0.474 40.985 42.059 -1.000 0.000 0.904 81 L HN 0.130 nan 8.230 nan 0.000 0.435 82 R N -0.051 120.335 120.500 -0.190 0.000 2.103 82 R HA -0.172 4.167 4.340 -0.001 0.000 0.242 82 R C 2.325 178.611 176.300 -0.023 0.000 1.142 82 R CA 1.567 57.619 56.100 -0.079 0.000 0.960 82 R CB -0.739 29.515 30.300 -0.077 0.000 0.858 82 R HN 0.486 nan 8.270 nan 0.000 0.439 83 G N -0.248 108.498 108.800 -0.090 0.000 2.404 83 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.215 83 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.215 83 G C 0.982 175.916 174.900 0.057 0.000 1.174 83 G CA 0.444 45.521 45.100 -0.039 0.000 0.780 83 G HN 0.237 nan 8.290 nan 0.000 0.537 84 Y N -0.233 119.991 120.300 -0.127 0.000 2.224 84 Y HA -0.014 4.535 4.550 -0.002 0.000 0.289 84 Y C 2.001 177.711 175.900 -0.316 0.000 1.146 84 Y CA 0.059 58.007 58.100 -0.254 0.000 1.182 84 Y CB -0.675 37.556 38.460 -0.382 0.000 0.983 84 Y HN 0.318 nan 8.280 nan 0.000 0.524 85 Y N -0.322 120.056 120.300 0.131 0.000 2.485 85 Y HA 0.158 4.708 4.550 0.001 0.000 0.260 85 Y C 0.916 176.858 175.900 0.070 0.000 1.173 85 Y CA -0.338 57.828 58.100 0.110 0.000 1.252 85 Y CB -0.461 38.093 38.460 0.157 0.000 1.123 85 Y HN 0.143 nan 8.280 nan 0.000 0.524 86 N N 1.880 120.670 118.700 0.151 0.000 2.705 86 N HA -0.246 4.494 4.740 -0.001 0.000 0.255 86 N C -0.767 174.805 175.510 0.103 0.000 1.008 86 N CA 0.032 53.141 53.050 0.098 0.000 0.742 86 N CB -0.463 38.070 38.487 0.077 0.000 0.906 86 N HN 0.532 nan 8.380 nan 0.000 0.541 87 Q N 0.327 120.184 119.800 0.095 0.000 2.214 87 Q HA 0.401 4.740 4.340 -0.001 0.000 0.251 87 Q C 0.352 176.393 176.000 0.069 0.000 0.936 87 Q CA -0.628 55.224 55.803 0.081 0.000 0.894 87 Q CB 1.537 30.287 28.738 0.021 0.000 1.252 87 Q HN 0.440 nan 8.270 nan 0.000 0.448 88 S N 0.014 115.771 115.700 0.095 0.000 2.645 88 S HA 0.028 4.497 4.470 -0.001 0.000 0.266 88 S C 0.932 175.587 174.600 0.091 0.000 1.258 88 S CA -0.536 57.712 58.200 0.080 0.000 0.990 88 S CB 1.174 64.418 63.200 0.072 0.000 0.967 88 S HN 0.825 nan 8.310 nan 0.000 0.556 89 E N 0.914 121.154 120.200 0.066 0.000 2.204 89 E HA -0.149 4.201 4.350 -0.001 0.000 0.195 89 E C 1.751 178.397 176.600 0.077 0.000 0.990 89 E CA 1.410 57.848 56.400 0.063 0.000 0.821 89 E CB -0.506 29.219 29.700 0.042 0.000 0.750 89 E HN 0.791 nan 8.360 nan 0.000 0.477 90 A N 0.683 123.547 122.820 0.074 0.000 2.030 90 A HA 0.241 4.561 4.320 -0.001 0.000 0.215 90 A C 1.415 179.032 177.584 0.055 0.000 1.164 90 A CA 0.762 52.832 52.037 0.055 0.000 0.697 90 A CB -0.234 18.790 19.000 0.040 0.000 0.827 90 A HN 0.252 nan 8.150 nan 0.000 0.457 91 G N -0.609 108.244 108.800 0.087 0.000 2.451 91 G HA2 0.420 4.380 3.960 -0.001 0.000 0.303 91 G HA3 0.420 4.380 3.960 -0.001 0.000 0.303 91 G C -0.147 174.738 174.900 -0.025 0.000 1.166 91 G CA 0.219 45.325 45.100 0.010 0.000 0.884 91 G HN 0.217 nan 8.290 nan 0.000 0.514 92 S N 0.177 115.776 115.700 -0.169 0.000 2.513 92 S HA 0.420 4.889 4.470 -0.001 0.000 0.276 92 S C -0.271 174.093 174.600 -0.393 0.000 1.254 92 S CA -0.662 57.447 58.200 -0.151 0.000 1.053 92 S CB 0.016 63.154 63.200 -0.102 0.000 0.958 92 S HN 0.563 nan 8.310 nan 0.000 0.491 93 H N 2.058 121.127 119.070 -0.002 0.000 2.834 93 H HA 0.511 5.067 4.556 -0.001 0.000 0.369 93 H C -0.618 174.702 175.328 -0.012 0.000 1.174 93 H CA -0.651 55.370 56.048 -0.045 0.000 1.165 93 H CB 2.026 31.808 29.762 0.034 0.000 1.820 93 H HN 0.521 nan 8.280 nan 0.000 0.558 94 T N 1.835 116.417 114.554 0.047 0.000 2.881 94 T HA 0.383 4.732 4.350 -0.001 0.000 0.290 94 T C -0.231 174.517 174.700 0.079 0.000 1.000 94 T CA -0.799 61.323 62.100 0.036 0.000 0.978 94 T CB 1.528 70.377 68.868 -0.032 0.000 0.997 94 T HN 0.469 nan 8.240 nan 0.000 0.443 95 V N 1.334 121.273 119.914 0.041 0.000 2.680 95 V HA 0.810 4.929 4.120 -0.001 0.000 0.309 95 V C -1.035 174.933 176.094 -0.209 0.000 1.052 95 V CA -0.897 61.328 62.300 -0.126 0.000 0.908 95 V CB 1.816 33.468 31.823 -0.284 0.000 1.001 95 V HN 0.881 nan 8.190 nan 0.000 0.431 96 Q N 2.536 122.155 119.800 -0.302 0.000 2.359 96 Q HA 0.661 5.001 4.340 -0.001 0.000 0.274 96 Q C -1.081 174.830 176.000 -0.149 0.000 1.074 96 Q CA -0.702 55.048 55.803 -0.089 0.000 0.810 96 Q CB 3.407 32.159 28.738 0.023 0.000 1.342 96 Q HN 0.871 nan 8.270 nan 0.000 0.427 97 R N 2.481 123.090 120.500 0.182 0.000 2.628 97 R HA 0.663 5.002 4.340 -0.001 0.000 0.288 97 R C -1.663 174.860 176.300 0.373 0.000 0.980 97 R CA -0.530 55.771 56.100 0.334 0.000 0.891 97 R CB 1.706 32.339 30.300 0.556 0.000 1.188 97 R HN 0.645 nan 8.270 nan 0.000 0.450 98 M N 4.786 124.541 119.600 0.259 0.000 2.433 98 M HA 0.393 4.872 4.480 -0.001 0.000 0.290 98 M C -2.084 174.301 176.300 0.142 0.000 1.173 98 M CA -0.607 54.719 55.300 0.042 0.000 0.905 98 M CB 2.130 34.701 32.600 -0.048 0.000 1.692 98 M HN 0.765 nan 8.290 nan 0.000 0.462 99 Y N 0.758 121.134 120.300 0.126 0.000 2.670 99 Y HA 0.926 5.476 4.550 -0.001 0.000 0.334 99 Y C -0.578 175.489 175.900 0.278 0.000 1.185 99 Y CA -0.458 57.769 58.100 0.212 0.000 1.053 99 Y CB 0.854 39.316 38.460 0.004 0.000 1.298 99 Y HN 1.000 nan 8.280 nan 0.000 0.459 100 G N -0.809 108.220 108.800 0.382 0.000 2.341 100 G HA2 0.490 4.449 3.960 -0.001 0.000 0.293 100 G HA3 0.490 4.449 3.960 -0.001 0.000 0.293 100 G C -1.535 173.081 174.900 -0.474 0.000 1.298 100 G CA -0.417 44.780 45.100 0.162 0.000 0.868 100 G HN 1.755 nan 8.290 nan 0.000 0.540 101 c N -1.166 117.315 118.600 -0.198 0.000 3.171 101 c HA 0.938 5.508 4.570 -0.001 0.000 0.308 101 c C -1.420 172.673 174.090 0.004 0.000 1.334 101 c CA -1.143 55.074 56.329 -0.186 0.000 1.473 101 c CB 1.751 44.305 42.510 0.074 0.000 1.866 101 c HN 0.781 nan 8.230 nan 0.000 0.465 102 D N 0.655 121.046 120.400 -0.014 0.000 2.619 102 D HA 0.714 5.354 4.640 -0.001 0.000 0.241 102 D C -0.381 175.896 176.300 -0.039 0.000 1.087 102 D CA -0.077 53.950 54.000 0.045 0.000 0.851 102 D CB 2.172 43.017 40.800 0.075 0.000 1.474 102 D HN 1.014 nan 8.370 nan 0.000 0.478 103 V N -1.300 118.639 119.914 0.041 0.000 3.040 103 V HA 0.999 5.118 4.120 -0.001 0.000 0.312 103 V C 0.502 176.658 176.094 0.104 0.000 1.115 103 V CA -0.748 61.597 62.300 0.075 0.000 0.998 103 V CB 1.583 33.497 31.823 0.150 0.000 1.042 103 V HN 0.496 nan 8.190 nan 0.000 0.433 104 G N 0.767 109.639 108.800 0.121 0.000 2.509 104 G HA2 0.419 4.379 3.960 -0.001 0.000 0.269 104 G HA3 0.419 4.379 3.960 -0.001 0.000 0.269 104 G C 0.790 175.816 174.900 0.209 0.000 1.416 104 G CA 0.169 45.333 45.100 0.106 0.000 1.052 104 G HN 0.962 nan 8.290 nan 0.000 0.542 105 S N 0.513 116.294 115.700 0.134 0.000 2.382 105 S HA -0.138 4.331 4.470 -0.001 0.000 0.228 105 S C 1.815 176.494 174.600 0.132 0.000 1.027 105 S CA 1.769 60.056 58.200 0.145 0.000 0.991 105 S CB -0.253 62.977 63.200 0.050 0.000 0.823 105 S HN 0.761 nan 8.310 nan 0.000 0.469 106 D N -0.750 119.701 120.400 0.085 0.000 2.349 106 D HA -0.096 4.544 4.640 -0.001 0.000 0.224 106 D C -0.157 176.199 176.300 0.093 0.000 1.029 106 D CA -0.046 53.953 54.000 -0.000 0.000 0.879 106 D CB -0.611 40.193 40.800 0.007 0.000 0.906 106 D HN 0.417 nan 8.370 nan 0.000 0.528 107 W N 0.771 122.109 121.300 0.064 0.000 4.233 107 W HA -0.264 4.395 4.660 -0.001 0.000 0.328 107 W C -0.279 176.276 176.519 0.060 0.000 1.212 107 W CA -0.551 56.834 57.345 0.067 0.000 0.752 107 W CB -2.693 26.790 29.460 0.038 0.000 2.277 107 W HN 0.132 nan 8.180 nan 0.000 1.465 108 R N 0.245 120.890 120.500 0.241 0.000 2.500 108 R HA 0.398 4.737 4.340 -0.001 0.000 0.277 108 R C 0.288 176.706 176.300 0.197 0.000 1.026 108 R CA -1.184 55.031 56.100 0.190 0.000 1.058 108 R CB 0.497 30.877 30.300 0.133 0.000 1.078 108 R HN -0.147 nan 8.270 nan 0.000 0.509 109 F N 2.191 122.176 119.950 0.057 0.000 2.612 109 F HA -0.158 4.368 4.527 -0.000 0.000 0.389 109 F C 0.547 176.373 175.800 0.044 0.000 1.055 109 F CA 0.305 58.328 58.000 0.038 0.000 1.232 109 F CB 0.432 39.441 39.000 0.014 0.000 1.044 109 F HN 0.352 nan 8.300 nan 0.000 0.560 110 L N 5.596 126.438 121.223 -0.635 0.000 2.379 110 L HA 0.336 4.676 4.340 -0.001 0.000 0.190 110 L C 0.433 176.799 176.870 -0.840 0.000 1.111 110 L CA 1.078 55.622 54.840 -0.494 0.000 0.820 110 L CB -0.580 41.330 42.059 -0.249 0.000 1.046 110 L HN 0.749 nan 8.230 nan 0.000 0.485 111 R N -2.064 117.828 120.500 -1.012 0.000 2.716 111 R HA 0.652 4.991 4.340 -0.001 0.000 0.271 111 R C -0.779 175.294 176.300 -0.378 0.000 1.028 111 R CA -0.624 55.094 56.100 -0.636 0.000 0.883 111 R CB 0.918 31.138 30.300 -0.133 0.000 1.250 111 R HN 0.044 nan 8.270 nan 0.000 0.465 112 G N 0.222 109.044 108.800 0.036 0.000 2.630 112 G HA2 0.750 4.710 3.960 -0.001 0.000 0.296 112 G HA3 0.750 4.710 3.960 -0.001 0.000 0.296 112 G C -1.736 173.156 174.900 -0.013 0.000 1.285 112 G CA -0.976 44.067 45.100 -0.094 0.000 0.958 112 G HN 0.569 nan 8.290 nan 0.000 0.479 113 Y N -2.023 118.430 120.300 0.255 0.000 2.581 113 Y HA 0.767 5.318 4.550 0.002 0.000 0.337 113 Y C -0.856 175.274 175.900 0.383 0.000 1.108 113 Y CA -1.452 56.804 58.100 0.259 0.000 1.033 113 Y CB 1.837 40.415 38.460 0.196 0.000 1.318 113 Y HN 0.815 nan 8.280 nan 0.000 0.459 114 H N 0.756 120.103 119.070 0.462 0.000 3.240 114 H HA 0.514 5.070 4.556 -0.001 0.000 0.329 114 H C -1.754 173.894 175.328 0.534 0.000 1.024 114 H CA -0.304 56.048 56.048 0.506 0.000 1.487 114 H CB 1.207 31.192 29.762 0.372 0.000 1.909 114 H HN 0.842 nan 8.280 nan 0.000 0.465 115 Q N 3.203 123.372 119.800 0.614 0.000 2.421 115 Q HA 0.367 4.707 4.340 -0.001 0.000 0.280 115 Q C -1.801 174.566 176.000 0.610 0.000 1.085 115 Q CA -1.068 55.079 55.803 0.574 0.000 0.807 115 Q CB 3.289 32.261 28.738 0.389 0.000 1.405 115 Q HN 0.535 nan 8.270 nan 0.000 0.419 116 Y N -0.091 120.478 120.300 0.448 0.000 2.534 116 Y HA 0.746 5.295 4.550 -0.001 0.000 0.345 116 Y C -1.715 174.400 175.900 0.358 0.000 1.031 116 Y CA -0.622 57.724 58.100 0.412 0.000 1.022 116 Y CB 1.986 40.742 38.460 0.494 0.000 1.292 116 Y HN 0.722 nan 8.280 nan 0.000 0.459 117 A N 4.035 126.981 122.820 0.209 0.000 2.449 117 A HA 0.648 4.968 4.320 -0.001 0.000 0.302 117 A C -2.604 175.094 177.584 0.189 0.000 1.048 117 A CA -0.558 51.628 52.037 0.248 0.000 0.708 117 A CB 1.118 20.204 19.000 0.143 0.000 1.274 117 A HN 0.649 nan 8.150 nan 0.000 0.410 118 Y N 1.412 121.781 120.300 0.115 0.000 2.376 118 Y HA 0.445 4.996 4.550 0.001 0.000 0.340 118 Y C -0.143 175.757 175.900 -0.001 0.000 0.965 118 Y CA -1.046 57.055 58.100 0.002 0.000 1.078 118 Y CB 1.202 39.644 38.460 -0.029 0.000 1.193 118 Y HN 0.886 nan 8.280 nan 0.000 0.452 119 D N 4.554 124.726 120.400 -0.381 0.000 2.701 119 D HA -0.183 4.456 4.640 -0.001 0.000 0.235 119 D C 1.126 177.333 176.300 -0.155 0.000 1.155 119 D CA 2.036 55.826 54.000 -0.349 0.000 0.649 119 D CB -1.098 39.366 40.800 -0.560 0.000 1.050 119 D HN 1.252 nan 8.370 nan 0.000 0.425 120 G N -0.821 107.939 108.800 -0.066 0.000 2.175 120 G HA2 -0.343 3.616 3.960 -0.001 0.000 0.244 120 G HA3 -0.343 3.616 3.960 -0.001 0.000 0.244 120 G C 0.315 175.227 174.900 0.019 0.000 0.982 120 G CA 0.585 45.671 45.100 -0.023 0.000 0.641 120 G HN 0.576 nan 8.290 nan 0.000 0.527 121 K N 0.439 120.871 120.400 0.052 0.000 2.375 121 K HA 0.467 4.787 4.320 -0.001 0.000 0.249 121 K C -0.802 175.904 176.600 0.176 0.000 0.942 121 K CA -0.977 55.367 56.287 0.096 0.000 0.806 121 K CB 1.081 33.632 32.500 0.084 0.000 1.227 121 K HN 0.003 nan 8.250 nan 0.000 0.430 122 D N 2.307 122.812 120.400 0.175 0.000 2.583 122 D HA -0.110 4.530 4.640 -0.001 0.000 0.232 122 D C -0.085 176.402 176.300 0.312 0.000 1.128 122 D CA 0.827 54.966 54.000 0.231 0.000 0.859 122 D CB 0.370 41.273 40.800 0.171 0.000 1.169 122 D HN 0.453 nan 8.370 nan 0.000 0.481 123 Y N 2.733 123.185 120.300 0.252 0.000 2.624 123 Y HA 0.400 4.949 4.550 -0.003 0.000 0.260 123 Y C 0.190 176.185 175.900 0.159 0.000 1.090 123 Y CA 0.054 58.300 58.100 0.243 0.000 1.347 123 Y CB 0.593 39.277 38.460 0.373 0.000 1.349 123 Y HN 0.428 nan 8.280 nan 0.000 0.502 124 I N 0.682 121.422 120.570 0.282 0.000 2.827 124 I HA 0.668 4.838 4.170 -0.001 0.000 0.298 124 I C -1.852 174.538 176.117 0.454 0.000 1.235 124 I CA -1.031 60.364 61.300 0.157 0.000 1.021 124 I CB 2.128 40.019 38.000 -0.182 0.000 1.259 124 I HN 0.210 nan 8.210 nan 0.000 0.427 125 A N 5.959 129.089 122.820 0.516 0.000 2.547 125 A HA 0.618 4.937 4.320 -0.001 0.000 0.297 125 A C -1.774 176.149 177.584 0.565 0.000 1.056 125 A CA -0.507 51.872 52.037 0.570 0.000 0.688 125 A CB 1.565 20.796 19.000 0.384 0.000 1.282 125 A HN 0.582 nan 8.150 nan 0.000 0.400 126 L N 1.733 123.196 121.223 0.401 0.000 2.453 126 L HA 0.277 4.616 4.340 -0.001 0.000 0.272 126 L C 0.627 177.512 176.870 0.026 0.000 1.182 126 L CA 0.732 55.508 54.840 -0.105 0.000 0.858 126 L CB 0.142 42.075 42.059 -0.209 0.000 1.120 126 L HN 0.735 nan 8.230 nan 0.000 0.474 127 K N 2.948 123.309 120.400 -0.064 0.000 2.118 127 K HA 0.078 4.398 4.320 -0.001 0.000 0.240 127 K C 0.893 177.506 176.600 0.021 0.000 1.035 127 K CA -0.492 55.805 56.287 0.015 0.000 0.899 127 K CB 0.515 33.015 32.500 -0.000 0.000 1.085 127 K HN 0.618 nan 8.250 nan 0.000 0.498 128 E N 1.392 121.624 120.200 0.053 0.000 2.204 128 E HA -0.216 4.133 4.350 -0.001 0.000 0.195 128 E C 1.001 177.637 176.600 0.060 0.000 0.990 128 E CA 1.519 57.962 56.400 0.072 0.000 0.821 128 E CB 0.098 29.839 29.700 0.068 0.000 0.750 128 E HN 0.579 nan 8.360 nan 0.000 0.477 129 D N 0.220 120.635 120.400 0.025 0.000 2.348 129 D HA -0.181 4.458 4.640 -0.001 0.000 0.216 129 D C 1.220 177.514 176.300 -0.011 0.000 0.970 129 D CA 0.353 54.363 54.000 0.015 0.000 0.889 129 D CB -0.430 40.371 40.800 0.001 0.000 0.912 129 D HN 0.333 nan 8.370 nan 0.000 0.524 130 L N -1.532 119.664 121.223 -0.046 0.000 4.001 130 L HA -0.283 4.057 4.340 -0.001 0.000 0.413 130 L C 0.929 177.694 176.870 -0.175 0.000 1.185 130 L CA 0.578 55.354 54.840 -0.107 0.000 0.963 130 L CB -1.733 40.306 42.059 -0.033 0.000 1.976 130 L HN 0.175 nan 8.230 nan 0.000 0.939 131 R N -1.028 119.364 120.500 -0.179 0.000 2.531 131 R HA 0.252 4.592 4.340 -0.001 0.000 0.316 131 R C 0.438 176.608 176.300 -0.216 0.000 0.955 131 R CA 0.736 56.741 56.100 -0.159 0.000 1.120 131 R CB 1.086 31.346 30.300 -0.067 0.000 1.361 131 R HN 0.484 nan 8.270 nan 0.000 0.534 132 S N -1.307 114.198 115.700 -0.325 0.000 2.656 132 S HA 0.538 5.007 4.470 -0.001 0.000 0.273 132 S C -1.574 172.804 174.600 -0.369 0.000 1.168 132 S CA -1.060 56.982 58.200 -0.263 0.000 0.817 132 S CB 1.260 64.434 63.200 -0.044 0.000 1.146 132 S HN 0.186 nan 8.310 nan 0.000 0.475 133 W N 0.280 121.620 121.300 0.067 0.000 2.761 133 W HA 0.631 5.290 4.660 -0.003 0.000 0.340 133 W C -0.592 175.951 176.519 0.041 0.000 1.072 133 W CA -0.534 56.855 57.345 0.074 0.000 1.215 133 W CB 2.201 31.702 29.460 0.067 0.000 1.420 133 W HN 0.578 nan 8.180 nan 0.000 0.519 134 T N 2.498 117.239 114.554 0.311 0.000 2.758 134 T HA 0.644 4.993 4.350 -0.001 0.000 0.285 134 T C -0.396 174.378 174.700 0.123 0.000 0.981 134 T CA -0.437 61.767 62.100 0.173 0.000 0.965 134 T CB 0.808 69.763 68.868 0.145 0.000 0.927 134 T HN 0.472 nan 8.240 nan 0.000 0.448 135 A N 2.047 124.874 122.820 0.011 0.000 2.303 135 A HA 0.759 5.078 4.320 -0.001 0.000 0.320 135 A C 1.055 178.572 177.584 -0.112 0.000 1.192 135 A CA -0.766 51.188 52.037 -0.137 0.000 0.821 135 A CB 0.805 19.657 19.000 -0.246 0.000 1.188 135 A HN 0.926 nan 8.150 nan 0.000 0.492 136 A N 2.067 124.816 122.820 -0.119 0.000 2.218 136 A HA 0.430 4.750 4.320 -0.001 0.000 0.209 136 A C 0.466 178.035 177.584 -0.024 0.000 1.168 136 A CA 1.306 53.325 52.037 -0.030 0.000 0.804 136 A CB -0.285 18.741 19.000 0.042 0.000 0.834 136 A HN 0.919 nan 8.150 nan 0.000 0.482 137 D N -3.927 116.423 120.400 -0.084 0.000 2.838 137 D HA 0.222 4.862 4.640 -0.001 0.000 0.334 137 D C 0.538 176.756 176.300 -0.136 0.000 1.315 137 D CA -0.620 53.354 54.000 -0.042 0.000 0.917 137 D CB -0.253 40.594 40.800 0.079 0.000 1.435 137 D HN -0.171 nan 8.370 nan 0.000 0.517 138 M N -0.106 119.421 119.600 -0.122 0.000 2.254 138 M HA 0.118 4.598 4.480 -0.001 0.000 0.265 138 M C 1.988 178.089 176.300 -0.331 0.000 1.066 138 M CA 1.591 56.773 55.300 -0.197 0.000 1.123 138 M CB -1.208 31.304 32.600 -0.146 0.000 1.388 138 M HN 0.645 nan 8.290 nan 0.000 0.425 139 A N 0.700 123.299 122.820 -0.368 0.000 1.933 139 A HA 0.032 4.352 4.320 -0.001 0.000 0.218 139 A C 2.435 179.700 177.584 -0.531 0.000 1.175 139 A CA 1.934 53.648 52.037 -0.538 0.000 0.628 139 A CB -0.782 17.841 19.000 -0.627 0.000 0.814 139 A HN 0.473 nan 8.150 nan 0.000 0.444 140 A N -1.259 121.206 122.820 -0.592 0.000 2.015 140 A HA -0.132 4.188 4.320 -0.001 0.000 0.219 140 A C 2.067 179.217 177.584 -0.723 0.000 1.163 140 A CA 1.412 52.856 52.037 -0.989 0.000 0.646 140 A CB -0.371 17.942 19.000 -1.145 0.000 0.806 140 A HN 0.507 nan 8.150 nan 0.000 0.448 141 Q N -0.430 119.021 119.800 -0.582 0.000 2.124 141 Q HA -0.125 4.214 4.340 -0.001 0.000 0.202 141 Q C 2.145 177.548 176.000 -0.996 0.000 0.977 141 Q CA 1.955 57.366 55.803 -0.653 0.000 0.850 141 Q CB -0.895 27.569 28.738 -0.457 0.000 0.901 141 Q HN 0.667 nan 8.270 nan 0.000 0.429 142 T N 0.857 114.946 114.554 -0.774 0.000 2.684 142 T HA -0.140 4.210 4.350 -0.001 0.000 0.267 142 T C 1.920 176.273 174.700 -0.578 0.000 1.036 142 T CA 1.935 63.645 62.100 -0.651 0.000 1.148 142 T CB -0.360 68.055 68.868 -0.756 0.000 0.863 142 T HN 0.338 nan 8.240 nan 0.000 0.436 143 T N 1.533 115.710 114.554 -0.628 0.000 2.708 143 T HA -0.104 4.245 4.350 -0.001 0.000 0.266 143 T C 1.968 176.107 174.700 -0.934 0.000 1.037 143 T CA 1.432 63.077 62.100 -0.759 0.000 1.146 143 T CB -0.223 68.163 68.868 -0.803 0.000 0.865 143 T HN 0.433 nan 8.240 nan 0.000 0.435 144 K N 0.292 120.202 120.400 -0.817 0.000 2.044 144 K HA -0.216 4.103 4.320 -0.001 0.000 0.210 144 K C 2.065 178.478 176.600 -0.311 0.000 1.049 144 K CA 1.820 57.741 56.287 -0.610 0.000 0.927 144 K CB -0.261 31.983 32.500 -0.426 0.000 0.713 144 K HN 0.604 nan 8.250 nan 0.000 0.443 145 H N -0.123 118.802 119.070 -0.242 0.000 2.319 145 H HA -0.102 4.454 4.556 -0.000 0.000 0.299 145 H C 2.082 177.341 175.328 -0.115 0.000 1.092 145 H CA 1.719 57.678 56.048 -0.149 0.000 1.302 145 H CB 0.097 29.771 29.762 -0.147 0.000 1.373 145 H HN 0.217 nan 8.280 nan 0.000 0.497 146 K N -0.041 120.343 120.400 -0.027 0.000 2.097 146 K HA -0.157 4.162 4.320 -0.001 0.000 0.205 146 K C 1.723 178.405 176.600 0.136 0.000 1.050 146 K CA 1.132 57.433 56.287 0.023 0.000 0.938 146 K CB 0.001 32.498 32.500 -0.005 0.000 0.718 146 K HN 0.324 nan 8.250 nan 0.000 0.442 147 W N 1.852 123.026 121.300 -0.210 0.000 2.467 147 W HA -0.014 4.645 4.660 -0.001 0.000 0.275 147 W C 1.678 178.143 176.519 -0.091 0.000 1.239 147 W CA 0.428 57.633 57.345 -0.234 0.000 1.266 147 W CB -0.481 28.642 29.460 -0.561 0.000 1.112 147 W HN 0.186 nan 8.180 nan 0.000 0.576 148 E N -0.063 120.221 120.200 0.141 0.000 2.072 148 E HA -0.096 4.253 4.350 -0.001 0.000 0.190 148 E C 2.351 178.877 176.600 -0.123 0.000 0.982 148 E CA 1.305 57.760 56.400 0.091 0.000 0.803 148 E CB -0.419 29.346 29.700 0.110 0.000 0.755 148 E HN 0.077 nan 8.360 nan 0.000 0.453 149 A N 1.191 123.969 122.820 -0.071 0.000 1.978 149 A HA -0.110 4.210 4.320 -0.001 0.000 0.220 149 A C 2.206 179.715 177.584 -0.126 0.000 1.170 149 A CA 1.689 53.659 52.037 -0.111 0.000 0.636 149 A CB -0.380 18.606 19.000 -0.023 0.000 0.810 149 A HN 0.270 nan 8.150 nan 0.000 0.448 150 A N -2.480 120.312 122.820 -0.047 0.000 2.308 150 A HA 0.279 4.598 4.320 -0.001 0.000 0.217 150 A C 0.605 178.243 177.584 0.090 0.000 1.216 150 A CA 0.356 52.413 52.037 0.034 0.000 0.864 150 A CB -0.448 18.577 19.000 0.041 0.000 0.902 150 A HN 0.594 nan 8.150 nan 0.000 0.499 151 H N -1.483 117.632 119.070 0.076 0.000 2.770 151 H HA -0.140 4.415 4.556 -0.001 0.000 0.309 151 H C 1.176 176.530 175.328 0.042 0.000 1.206 151 H CA 0.610 56.699 56.048 0.068 0.000 1.147 151 H CB -2.004 27.776 29.762 0.030 0.000 1.422 151 H HN 0.302 nan 8.280 nan 0.000 0.420 152 V N -0.095 119.891 119.914 0.119 0.000 2.358 152 V HA -0.257 3.863 4.120 -0.001 0.000 0.246 152 V C 2.649 178.792 176.094 0.082 0.000 1.047 152 V CA 2.090 64.396 62.300 0.011 0.000 1.035 152 V CB -0.587 31.122 31.823 -0.191 0.000 0.658 152 V HN 0.696 nan 8.190 nan 0.000 0.452 153 A N -0.070 122.873 122.820 0.206 0.000 1.972 153 A HA -0.251 4.068 4.320 -0.001 0.000 0.219 153 A C 2.113 179.671 177.584 -0.043 0.000 1.169 153 A CA 1.973 53.998 52.037 -0.021 0.000 0.635 153 A CB -0.450 18.450 19.000 -0.167 0.000 0.810 153 A HN 0.588 nan 8.150 nan 0.000 0.446 154 E N 0.052 120.266 120.200 0.023 0.000 2.110 154 E HA -0.204 4.145 4.350 -0.001 0.000 0.193 154 E C 2.247 178.836 176.600 -0.018 0.000 0.988 154 E CA 1.703 58.107 56.400 0.006 0.000 0.804 154 E CB -0.195 29.528 29.700 0.038 0.000 0.745 154 E HN 0.837 nan 8.360 nan 0.000 0.458 155 Q N -0.342 119.443 119.800 -0.024 0.000 2.212 155 Q HA -0.026 4.313 4.340 -0.001 0.000 0.199 155 Q C 1.756 177.733 176.000 -0.038 0.000 0.950 155 Q CA 0.422 56.202 55.803 -0.039 0.000 0.863 155 Q CB 0.053 28.752 28.738 -0.065 0.000 0.944 155 Q HN 0.149 nan 8.270 nan 0.000 0.465 156 L N 1.247 122.427 121.223 -0.072 0.000 2.056 156 L HA -0.130 4.210 4.340 -0.001 0.000 0.207 156 L C 2.477 179.363 176.870 0.025 0.000 1.078 156 L CA 1.757 56.566 54.840 -0.053 0.000 0.749 156 L CB -0.864 41.103 42.059 -0.153 0.000 0.901 156 L HN 0.188 nan 8.230 nan 0.000 0.433 157 R N -0.345 120.136 120.500 -0.031 0.000 2.081 157 R HA -0.160 4.179 4.340 -0.001 0.000 0.235 157 R C 2.200 178.468 176.300 -0.054 0.000 1.131 157 R CA 1.451 57.524 56.100 -0.045 0.000 0.960 157 R CB -0.216 30.043 30.300 -0.068 0.000 0.856 157 R HN 0.308 nan 8.270 nan 0.000 0.436 158 A N 0.076 122.880 122.820 -0.027 0.000 1.940 158 A HA -0.229 4.090 4.320 -0.001 0.000 0.219 158 A C 2.018 179.609 177.584 0.012 0.000 1.176 158 A CA 1.450 53.473 52.037 -0.024 0.000 0.631 158 A CB -0.871 18.125 19.000 -0.007 0.000 0.814 158 A HN 0.658 nan 8.150 nan 0.000 0.446 159 Y N 0.425 120.691 120.300 -0.057 0.000 2.133 159 Y HA -0.118 4.430 4.550 -0.002 0.000 0.287 159 Y C 1.941 177.837 175.900 -0.006 0.000 1.134 159 Y CA 1.891 59.978 58.100 -0.023 0.000 1.133 159 Y CB -0.395 38.038 38.460 -0.046 0.000 0.987 159 Y HN 0.191 nan 8.280 nan 0.000 0.502 160 L N 0.175 121.350 121.223 -0.081 0.000 2.083 160 L HA -0.198 4.141 4.340 -0.001 0.000 0.209 160 L C 2.075 178.801 176.870 -0.239 0.000 1.083 160 L CA 1.878 56.634 54.840 -0.139 0.000 0.752 160 L CB -0.463 41.636 42.059 0.065 0.000 0.899 160 L HN 0.313 nan 8.230 nan 0.000 0.433 161 E N -0.830 119.143 120.200 -0.379 0.000 2.447 161 E HA 0.042 4.391 4.350 -0.001 0.000 0.195 161 E C 1.609 177.971 176.600 -0.397 0.000 1.028 161 E CA 0.478 56.455 56.400 -0.705 0.000 0.876 161 E CB 0.354 29.633 29.700 -0.701 0.000 0.885 161 E HN 0.534 nan 8.360 nan 0.000 0.500 162 G N 0.716 109.368 108.800 -0.247 0.000 2.463 162 G HA2 -0.074 3.885 3.960 -0.001 0.000 0.211 162 G HA3 -0.074 3.885 3.960 -0.001 0.000 0.211 162 G C 1.356 176.188 174.900 -0.114 0.000 1.881 162 G CA 0.341 45.351 45.100 -0.150 0.000 0.722 162 G HN 0.007 nan 8.290 nan 0.000 0.709 163 T N 0.739 115.252 114.554 -0.068 0.000 2.620 163 T HA -0.303 4.046 4.350 -0.001 0.000 0.267 163 T C 2.303 177.022 174.700 0.032 0.000 1.044 163 T CA 1.845 63.982 62.100 0.061 0.000 1.161 163 T CB -0.803 68.177 68.868 0.188 0.000 0.862 163 T HN 0.394 nan 8.240 nan 0.000 0.438 164 c N 1.124 119.506 118.600 -0.363 0.000 2.413 164 c HA -0.068 4.502 4.570 -0.001 0.000 0.276 164 c C 2.797 176.876 174.090 -0.019 0.000 1.236 164 c CA 0.830 56.985 56.329 -0.289 0.000 1.735 164 c CB -1.269 40.923 42.510 -0.530 0.000 2.031 164 c HN 0.429 nan 8.230 nan 0.000 0.474 165 V N 0.546 120.435 119.914 -0.042 0.000 2.515 165 V HA -0.158 3.961 4.120 -0.001 0.000 0.250 165 V C 2.396 178.466 176.094 -0.040 0.000 1.058 165 V CA 2.260 64.567 62.300 0.011 0.000 1.064 165 V CB -0.764 31.093 31.823 0.056 0.000 0.675 165 V HN 0.607 nan 8.190 nan 0.000 0.461 166 E N -1.149 119.006 120.200 -0.075 0.000 2.072 166 E HA -0.214 4.136 4.350 -0.001 0.000 0.190 166 E C 2.049 178.460 176.600 -0.315 0.000 0.982 166 E CA 1.478 57.768 56.400 -0.183 0.000 0.803 166 E CB -0.172 29.393 29.700 -0.224 0.000 0.755 166 E HN 0.708 nan 8.360 nan 0.000 0.453 167 W N 0.666 121.833 121.300 -0.222 0.000 2.418 167 W HA -0.099 4.560 4.660 -0.001 0.000 0.292 167 W C 2.136 178.267 176.519 -0.648 0.000 1.213 167 W CA 0.131 57.207 57.345 -0.449 0.000 1.283 167 W CB -0.377 28.904 29.460 -0.298 0.000 1.119 167 W HN 0.124 nan 8.180 nan 0.000 0.542 168 L N 1.246 122.399 121.223 -0.117 0.000 2.012 168 L HA -0.191 4.148 4.340 -0.001 0.000 0.210 168 L C 2.311 178.977 176.870 -0.339 0.000 1.073 168 L CA 1.947 56.706 54.840 -0.135 0.000 0.748 168 L CB -0.962 41.061 42.059 -0.061 0.000 0.891 168 L HN -0.050 nan 8.230 nan 0.000 0.431 169 R N -0.831 119.470 120.500 -0.331 0.000 2.105 169 R HA -0.194 4.146 4.340 -0.001 0.000 0.239 169 R C 2.462 178.569 176.300 -0.323 0.000 1.135 169 R CA 1.625 57.492 56.100 -0.389 0.000 0.967 169 R CB -0.484 29.761 30.300 -0.091 0.000 0.861 169 R HN 0.445 nan 8.270 nan 0.000 0.442 170 R N 0.180 120.489 120.500 -0.318 0.000 2.066 170 R HA -0.165 4.174 4.340 -0.001 0.000 0.232 170 R C 1.823 178.026 176.300 -0.162 0.000 1.131 170 R CA 1.522 57.465 56.100 -0.262 0.000 0.955 170 R CB -0.205 29.859 30.300 -0.393 0.000 0.851 170 R HN 0.186 nan 8.270 nan 0.000 0.432 171 Y N 1.089 121.284 120.300 -0.175 0.000 2.181 171 Y HA -0.157 4.392 4.550 -0.001 0.000 0.288 171 Y C 2.254 177.789 175.900 -0.609 0.000 1.146 171 Y CA 0.791 58.699 58.100 -0.321 0.000 1.164 171 Y CB -0.715 37.545 38.460 -0.332 0.000 0.982 171 Y HN 0.053 nan 8.280 nan 0.000 0.515 172 L N -0.348 120.592 121.223 -0.473 0.000 2.083 172 L HA -0.209 4.130 4.340 -0.001 0.000 0.209 172 L C 2.284 178.936 176.870 -0.363 0.000 1.083 172 L CA 1.454 55.906 54.840 -0.647 0.000 0.752 172 L CB -0.429 40.903 42.059 -1.212 0.000 0.899 172 L HN 0.256 nan 8.230 nan 0.000 0.433 173 E N -0.132 119.951 120.200 -0.195 0.000 2.046 173 E HA -0.170 4.179 4.350 -0.001 0.000 0.190 173 E C 1.888 178.460 176.600 -0.048 0.000 0.982 173 E CA 1.051 57.454 56.400 0.006 0.000 0.800 173 E CB -0.028 29.708 29.700 0.060 0.000 0.756 173 E HN 0.437 nan 8.360 nan 0.000 0.449 174 N N 0.048 118.710 118.700 -0.064 0.000 2.244 174 N HA -0.076 4.663 4.740 -0.001 0.000 0.183 174 N C 1.326 176.794 175.510 -0.071 0.000 1.016 174 N CA 1.195 54.245 53.050 0.001 0.000 0.866 174 N CB -0.129 38.435 38.487 0.128 0.000 0.980 174 N HN 0.144 nan 8.380 nan 0.000 0.430 175 G N 0.618 109.185 108.800 -0.389 0.000 3.707 175 G HA2 0.025 3.984 3.960 -0.001 0.000 0.286 175 G HA3 0.025 3.984 3.960 -0.001 0.000 0.286 175 G C 1.144 175.748 174.900 -0.493 0.000 1.112 175 G CA -0.304 44.328 45.100 -0.780 0.000 0.861 175 G HN 0.337 nan 8.290 nan 0.000 0.534 176 K N 0.258 120.519 120.400 -0.232 0.000 2.097 176 K HA -0.072 4.247 4.320 -0.001 0.000 0.206 176 K C 1.675 178.235 176.600 -0.066 0.000 1.049 176 K CA 1.217 57.434 56.287 -0.117 0.000 0.933 176 K CB -0.112 32.380 32.500 -0.013 0.000 0.717 176 K HN 0.298 nan 8.250 nan 0.000 0.442 177 E N 0.647 120.819 120.200 -0.047 0.000 2.110 177 E HA -0.141 4.208 4.350 -0.001 0.000 0.193 177 E C 1.363 177.945 176.600 -0.030 0.000 0.988 177 E CA 1.687 58.080 56.400 -0.013 0.000 0.804 177 E CB 0.083 29.790 29.700 0.010 0.000 0.745 177 E HN 0.459 nan 8.360 nan 0.000 0.458 178 T N 0.584 115.097 114.554 -0.069 0.000 2.852 178 T HA 0.040 4.390 4.350 -0.001 0.000 0.256 178 T C 1.884 176.501 174.700 -0.138 0.000 1.038 178 T CA 0.551 62.597 62.100 -0.090 0.000 1.141 178 T CB 0.053 68.927 68.868 0.010 0.000 0.869 178 T HN 0.101 nan 8.240 nan 0.000 0.439 179 L N 0.380 121.503 121.223 -0.168 0.000 2.354 179 L HA 0.196 4.535 4.340 -0.001 0.000 0.212 179 L C 2.204 179.130 176.870 0.093 0.000 1.091 179 L CA 0.767 55.557 54.840 -0.083 0.000 0.828 179 L CB -0.221 41.647 42.059 -0.318 0.000 0.973 179 L HN 0.169 nan 8.230 nan 0.000 0.461 180 Q N 0.694 120.530 119.800 0.061 0.000 2.280 180 Q HA 0.064 4.403 4.340 -0.001 0.000 0.202 180 Q C 0.317 176.439 176.000 0.203 0.000 0.903 180 Q CA -0.195 55.719 55.803 0.185 0.000 0.948 180 Q CB 0.345 29.178 28.738 0.158 0.000 1.058 180 Q HN 0.437 nan 8.270 nan 0.000 0.493 181 R N -0.329 120.282 120.500 0.184 0.000 2.543 181 R HA 0.435 4.775 4.340 -0.001 0.000 0.268 181 R C -0.691 175.789 176.300 0.300 0.000 1.067 181 R CA -0.079 56.132 56.100 0.185 0.000 1.142 181 R CB 0.868 31.231 30.300 0.106 0.000 1.110 181 R HN -0.304 nan 8.270 nan 0.000 0.549 182 T N 1.141 115.853 114.554 0.264 0.000 2.928 182 T HA 0.249 4.598 4.350 -0.001 0.000 0.296 182 T C -1.597 173.280 174.700 0.295 0.000 1.000 182 T CA -0.804 61.493 62.100 0.328 0.000 0.989 182 T CB 1.491 70.505 68.868 0.244 0.000 1.005 182 T HN 0.524 nan 8.240 nan 0.000 0.442 183 D N 2.331 122.949 120.400 0.363 0.000 2.425 183 D HA 0.539 5.179 4.640 -0.001 0.000 0.240 183 D C -0.101 176.326 176.300 0.212 0.000 1.080 183 D CA -0.359 53.793 54.000 0.252 0.000 0.836 183 D CB 1.789 42.730 40.800 0.236 0.000 1.125 183 D HN 0.671 nan 8.370 nan 0.000 0.525 184 A N 3.848 126.750 122.820 0.137 0.000 2.407 184 A HA 0.470 4.789 4.320 -0.001 0.000 0.248 184 A C -2.112 175.460 177.584 -0.019 0.000 1.082 184 A CA -0.950 51.110 52.037 0.038 0.000 0.785 184 A CB -0.048 18.998 19.000 0.076 0.000 1.020 184 A HN 0.322 nan 8.150 nan 0.000 0.489 185 P HA 0.166 nan 4.420 nan 0.000 0.271 185 P C -1.001 176.325 177.300 0.042 0.000 1.216 185 P CA 0.019 63.108 63.100 -0.019 0.000 0.776 185 P CB 0.489 32.041 31.700 -0.246 0.000 0.881 186 K N 1.525 121.993 120.400 0.115 0.000 2.262 186 K HA 0.374 4.694 4.320 -0.001 0.000 0.282 186 K C 0.514 177.194 176.600 0.132 0.000 1.066 186 K CA -0.380 55.969 56.287 0.105 0.000 0.901 186 K CB 0.564 33.131 32.500 0.111 0.000 1.089 186 K HN 0.475 nan 8.250 nan 0.000 0.476 187 T N 0.278 114.886 114.554 0.090 0.000 2.918 187 T HA 0.501 4.851 4.350 -0.001 0.000 0.286 187 T C -0.439 174.344 174.700 0.139 0.000 1.026 187 T CA -0.866 61.278 62.100 0.073 0.000 1.031 187 T CB 1.249 70.104 68.868 -0.021 0.000 1.046 187 T HN 0.795 nan 8.240 nan 0.000 0.479 188 H N 0.283 119.397 119.070 0.073 0.000 2.967 188 H HA 0.506 5.062 4.556 0.000 0.000 0.318 188 H C -1.940 173.460 175.328 0.121 0.000 1.375 188 H CA -1.317 54.754 56.048 0.037 0.000 1.132 188 H CB 1.202 30.976 29.762 0.021 0.000 1.848 188 H HN 0.655 nan 8.280 nan 0.000 0.524 189 M N 1.796 121.490 119.600 0.157 0.000 2.535 189 M HA 0.404 4.883 4.480 -0.001 0.000 0.314 189 M C -0.429 176.183 176.300 0.520 0.000 1.153 189 M CA -0.798 54.633 55.300 0.219 0.000 0.924 189 M CB 2.571 35.085 32.600 -0.143 0.000 1.710 189 M HN 0.805 nan 8.290 nan 0.000 0.451 190 T N -2.527 112.429 114.554 0.671 0.000 2.932 190 T HA 0.548 4.897 4.350 -0.001 0.000 0.289 190 T C -1.014 174.019 174.700 0.555 0.000 1.039 190 T CA -0.715 61.743 62.100 0.597 0.000 1.024 190 T CB 2.004 71.206 68.868 0.557 0.000 1.090 190 T HN 0.748 nan 8.240 nan 0.000 0.496 191 H N 0.948 120.056 119.070 0.064 0.000 2.782 191 H HA 0.362 4.918 4.556 0.001 0.000 0.347 191 H C -1.465 173.557 175.328 -0.510 0.000 1.038 191 H CA -0.495 55.431 56.048 -0.204 0.000 1.255 191 H CB 1.250 30.771 29.762 -0.402 0.000 1.623 191 H HN 0.771 nan 8.280 nan 0.000 0.525 192 H N 2.580 121.498 119.070 -0.254 0.000 2.856 192 H HA 0.345 4.900 4.556 -0.002 0.000 0.355 192 H C -0.503 174.658 175.328 -0.278 0.000 1.079 192 H CA -0.485 55.477 56.048 -0.144 0.000 1.240 192 H CB 2.032 31.753 29.762 -0.067 0.000 1.701 192 H HN 0.739 nan 8.280 nan 0.000 0.527 193 A N 2.049 124.825 122.820 -0.073 0.000 2.425 193 A HA 0.284 4.603 4.320 -0.001 0.000 0.249 193 A C 1.329 178.846 177.584 -0.111 0.000 1.084 193 A CA -0.061 51.898 52.037 -0.130 0.000 0.781 193 A CB 0.188 19.153 19.000 -0.058 0.000 1.019 193 A HN 0.579 nan 8.150 nan 0.000 0.490 194 V N -0.024 119.795 119.914 -0.158 0.000 3.644 194 V HA 0.340 4.460 4.120 -0.001 0.000 0.267 194 V C 0.577 176.570 176.094 -0.167 0.000 1.277 194 V CA 1.081 63.298 62.300 -0.138 0.000 1.096 194 V CB -1.539 30.203 31.823 -0.134 0.000 0.828 194 V HN 1.294 nan 8.190 nan 0.000 0.446 195 S N 0.333 115.892 115.700 -0.235 0.000 2.724 195 S HA 0.292 4.761 4.470 -0.001 0.000 0.278 195 S C -0.167 174.265 174.600 -0.281 0.000 1.190 195 S CA 0.130 58.148 58.200 -0.303 0.000 0.860 195 S CB 0.979 63.827 63.200 -0.587 0.000 1.206 195 S HN 0.334 nan 8.310 nan 0.000 0.507 196 D N 0.281 120.528 120.400 -0.255 0.000 2.349 196 D HA -0.010 4.630 4.640 -0.001 0.000 0.224 196 D C 1.057 177.323 176.300 -0.056 0.000 1.029 196 D CA 0.676 54.612 54.000 -0.107 0.000 0.879 196 D CB -0.623 40.169 40.800 -0.014 0.000 0.906 196 D HN 0.839 nan 8.370 nan 0.000 0.528 197 H N -1.536 117.514 119.070 -0.033 0.000 3.360 197 H HA 0.420 4.975 4.556 -0.002 0.000 0.262 197 H C -0.246 175.048 175.328 -0.055 0.000 1.149 197 H CA -0.351 55.675 56.048 -0.036 0.000 1.181 197 H CB 0.869 30.614 29.762 -0.029 0.000 1.564 197 H HN 0.018 nan 8.280 nan 0.000 0.565 198 E N 0.965 121.038 120.200 -0.212 0.000 2.317 198 E HA 0.732 5.082 4.350 -0.001 0.000 0.270 198 E C -1.308 175.162 176.600 -0.216 0.000 0.885 198 E CA -1.084 55.226 56.400 -0.151 0.000 0.760 198 E CB 2.990 32.624 29.700 -0.110 0.000 1.227 198 E HN 0.367 nan 8.360 nan 0.000 0.434 199 A N 1.366 124.025 122.820 -0.268 0.000 2.475 199 A HA 0.609 4.928 4.320 -0.001 0.000 0.301 199 A C -0.735 176.597 177.584 -0.420 0.000 1.059 199 A CA -0.673 51.118 52.037 -0.411 0.000 0.710 199 A CB 1.772 20.371 19.000 -0.668 0.000 1.288 199 A HN 0.442 nan 8.150 nan 0.000 0.408 200 T N 2.732 117.059 114.554 -0.378 0.000 2.771 200 T HA 0.528 4.878 4.350 -0.001 0.000 0.291 200 T C -0.282 174.234 174.700 -0.306 0.000 0.954 200 T CA 0.095 62.015 62.100 -0.300 0.000 1.045 200 T CB -0.024 68.737 68.868 -0.178 0.000 0.917 200 T HN 0.410 nan 8.240 nan 0.000 0.484 201 L N 3.909 124.950 121.223 -0.304 0.000 2.313 201 L HA 0.632 4.971 4.340 -0.001 0.000 0.283 201 L C 0.250 177.190 176.870 0.117 0.000 1.013 201 L CA -0.863 53.938 54.840 -0.064 0.000 0.816 201 L CB 1.548 43.428 42.059 -0.298 0.000 1.236 201 L HN 0.441 nan 8.230 nan 0.000 0.419 202 R N 2.559 123.277 120.500 0.364 0.000 2.513 202 R HA 0.481 4.820 4.340 -0.001 0.000 0.301 202 R C -1.392 175.134 176.300 0.378 0.000 0.968 202 R CA -0.417 55.841 56.100 0.264 0.000 0.872 202 R CB 1.884 32.103 30.300 -0.135 0.000 1.177 202 R HN 0.749 nan 8.270 nan 0.000 0.444 203 c N 6.178 124.980 118.600 0.338 0.000 2.295 203 c HA 0.586 5.155 4.570 -0.001 0.000 0.331 203 c C -1.033 173.014 174.090 -0.072 0.000 1.280 203 c CA -0.558 55.800 56.329 0.048 0.000 1.746 203 c CB -0.440 41.866 42.510 -0.340 0.000 2.328 203 c HN 0.892 nan 8.230 nan 0.000 0.521 204 W N 4.199 125.411 121.300 -0.147 0.000 2.606 204 W HA 0.638 5.302 4.660 0.006 0.000 0.332 204 W C -0.097 176.365 176.519 -0.096 0.000 1.052 204 W CA -0.354 56.916 57.345 -0.126 0.000 1.223 204 W CB 1.665 30.841 29.460 -0.474 0.000 1.383 204 W HN 0.934 nan 8.180 nan 0.000 0.524 205 A N 4.272 127.285 122.820 0.320 0.000 2.343 205 A HA 0.901 5.220 4.320 -0.001 0.000 0.308 205 A C -1.450 176.443 177.584 0.516 0.000 1.092 205 A CA -0.593 51.602 52.037 0.263 0.000 0.751 205 A CB 0.785 19.793 19.000 0.014 0.000 1.203 205 A HN 0.687 nan 8.150 nan 0.000 0.452 206 L N 0.993 122.477 121.223 0.435 0.000 2.333 206 L HA 0.549 4.888 4.340 -0.001 0.000 0.263 206 L C 0.502 177.558 176.870 0.310 0.000 1.014 206 L CA -0.831 54.227 54.840 0.365 0.000 0.820 206 L CB 2.140 44.346 42.059 0.245 0.000 1.352 206 L HN 0.910 nan 8.230 nan 0.000 0.421 207 S N 0.786 116.575 115.700 0.147 0.000 3.641 207 S HA -0.211 4.258 4.470 -0.001 0.000 0.346 207 S C -0.385 174.300 174.600 0.142 0.000 1.074 207 S CA 0.921 59.169 58.200 0.080 0.000 1.026 207 S CB -1.987 61.263 63.200 0.084 0.000 0.908 207 S HN 0.559 nan 8.310 nan 0.000 0.479 208 F N -1.024 118.987 119.950 0.102 0.000 2.470 208 F HA 0.890 5.415 4.527 -0.003 0.000 0.329 208 F C -0.476 175.518 175.800 0.323 0.000 1.072 208 F CA -1.568 56.469 58.000 0.061 0.000 0.989 208 F CB 0.859 39.710 39.000 -0.248 0.000 1.193 208 F HN 0.071 nan 8.300 nan 0.000 0.481 209 Y N 2.885 123.445 120.300 0.433 0.000 2.519 209 Y HA 0.500 5.050 4.550 0.000 0.000 0.336 209 Y C -2.856 173.368 175.900 0.540 0.000 1.089 209 Y CA -2.349 56.038 58.100 0.478 0.000 1.025 209 Y CB 2.472 41.118 38.460 0.310 0.000 1.318 209 Y HN 0.528 nan 8.280 nan 0.000 0.452 210 P HA 0.160 nan 4.420 nan 0.000 0.286 210 P C -0.209 177.034 177.300 -0.095 0.000 1.293 210 P CA 0.478 63.146 63.100 -0.721 0.000 0.770 210 P CB 0.861 32.221 31.700 -0.566 0.000 1.206 211 A N -1.015 121.562 122.820 -0.405 0.000 2.066 211 A HA -0.086 4.234 4.320 -0.001 0.000 0.218 211 A C 1.142 178.734 177.584 0.014 0.000 1.157 211 A CA 0.905 52.664 52.037 -0.463 0.000 0.670 211 A CB -1.057 17.295 19.000 -1.079 0.000 0.804 211 A HN 0.596 nan 8.150 nan 0.000 0.453 212 E N 0.038 120.194 120.200 -0.074 0.000 2.417 212 E HA 0.402 4.752 4.350 -0.001 0.000 0.261 212 E C -0.581 176.005 176.600 -0.023 0.000 1.000 212 E CA 0.386 56.740 56.400 -0.076 0.000 0.919 212 E CB 0.016 29.627 29.700 -0.147 0.000 0.955 212 E HN 0.407 nan 8.360 nan 0.000 0.455 213 I N 3.093 123.639 120.570 -0.041 0.000 2.842 213 I HA 0.335 4.504 4.170 -0.001 0.000 0.297 213 I C -1.379 174.677 176.117 -0.102 0.000 1.380 213 I CA -0.366 60.872 61.300 -0.103 0.000 1.018 213 I CB 2.287 40.087 38.000 -0.332 0.000 1.311 213 I HN 0.484 nan 8.210 nan 0.000 0.439 214 T N 6.913 121.403 114.554 -0.106 0.000 2.792 214 T HA 0.588 4.938 4.350 -0.001 0.000 0.280 214 T C -0.997 173.645 174.700 -0.097 0.000 0.990 214 T CA -0.398 61.651 62.100 -0.085 0.000 0.960 214 T CB 1.342 70.170 68.868 -0.066 0.000 0.939 214 T HN 0.187 nan 8.240 nan 0.000 0.439 215 L N 4.214 125.383 121.223 -0.090 0.000 2.325 215 L HA 0.708 5.048 4.340 -0.001 0.000 0.281 215 L C 0.399 177.221 176.870 -0.079 0.000 1.004 215 L CA -0.163 54.610 54.840 -0.111 0.000 0.823 215 L CB 1.463 43.459 42.059 -0.106 0.000 1.236 215 L HN 0.930 nan 8.230 nan 0.000 0.415 216 T N -1.038 113.458 114.554 -0.096 0.000 2.903 216 T HA 0.605 4.954 4.350 -0.001 0.000 0.299 216 T C -1.088 173.593 174.700 -0.032 0.000 1.093 216 T CA -0.761 61.335 62.100 -0.007 0.000 1.002 216 T CB 1.077 69.956 68.868 0.018 0.000 1.127 216 T HN 0.329 nan 8.240 nan 0.000 0.488 217 W N 1.018 122.412 121.300 0.157 0.000 2.520 217 W HA 0.580 5.236 4.660 -0.005 0.000 0.323 217 W C 0.181 176.821 176.519 0.201 0.000 1.062 217 W CA -0.600 56.882 57.345 0.228 0.000 1.215 217 W CB 1.859 31.464 29.460 0.240 0.000 1.340 217 W HN 0.645 nan 8.180 nan 0.000 0.516 218 Q N 2.417 122.525 119.800 0.512 0.000 2.306 218 Q HA 0.530 4.870 4.340 -0.001 0.000 0.265 218 Q C -0.668 175.446 176.000 0.191 0.000 1.022 218 Q CA -1.278 54.688 55.803 0.272 0.000 0.853 218 Q CB 2.798 31.633 28.738 0.161 0.000 1.327 218 Q HN 0.362 nan 8.270 nan 0.000 0.449 219 R N 1.712 122.187 120.500 -0.042 0.000 2.388 219 R HA 0.147 4.486 4.340 -0.001 0.000 0.314 219 R C -1.098 175.100 176.300 -0.170 0.000 0.959 219 R CA -0.178 55.702 56.100 -0.366 0.000 0.851 219 R CB 0.580 30.535 30.300 -0.576 0.000 1.168 219 R HN 0.639 nan 8.270 nan 0.000 0.472 220 D N 3.608 123.939 120.400 -0.115 0.000 2.751 220 D HA -0.186 4.453 4.640 -0.001 0.000 0.233 220 D C 0.793 177.085 176.300 -0.013 0.000 1.149 220 D CA 2.001 55.976 54.000 -0.041 0.000 0.682 220 D CB -1.026 39.744 40.800 -0.050 0.000 1.068 220 D HN 1.072 nan 8.370 nan 0.000 0.429 221 G N -0.209 108.598 108.800 0.012 0.000 2.184 221 G HA2 -0.357 3.602 3.960 -0.001 0.000 0.264 221 G HA3 -0.357 3.602 3.960 -0.001 0.000 0.264 221 G C 0.072 174.959 174.900 -0.021 0.000 0.975 221 G CA 0.685 45.787 45.100 0.004 0.000 0.642 221 G HN 0.743 nan 8.290 nan 0.000 0.536 222 E N 1.226 121.416 120.200 -0.016 0.000 2.197 222 E HA 0.423 4.773 4.350 -0.001 0.000 0.281 222 E C -0.876 175.731 176.600 0.012 0.000 0.995 222 E CA -0.874 55.519 56.400 -0.012 0.000 0.808 222 E CB 0.993 30.683 29.700 -0.016 0.000 1.093 222 E HN 0.205 nan 8.360 nan 0.000 0.394 223 D N 3.458 123.865 120.400 0.011 0.000 2.414 223 D HA -0.001 4.638 4.640 -0.001 0.000 0.242 223 D C 0.143 176.491 176.300 0.081 0.000 1.129 223 D CA 0.230 54.257 54.000 0.045 0.000 0.885 223 D CB 0.985 41.798 40.800 0.021 0.000 1.198 223 D HN 0.467 nan 8.370 nan 0.000 0.437 224 Q N 1.009 120.896 119.800 0.145 0.000 2.302 224 Q HA 0.034 4.374 4.340 -0.001 0.000 0.332 224 Q C 1.266 177.353 176.000 0.145 0.000 0.913 224 Q CA -0.104 55.795 55.803 0.160 0.000 1.098 224 Q CB 0.531 29.419 28.738 0.250 0.000 1.236 224 Q HN 0.535 nan 8.270 nan 0.000 0.436 225 T N -0.344 114.273 114.554 0.105 0.000 2.788 225 T HA -0.180 4.170 4.350 -0.001 0.000 0.268 225 T C 1.483 176.225 174.700 0.070 0.000 1.044 225 T CA 1.555 63.708 62.100 0.088 0.000 1.139 225 T CB 0.310 69.211 68.868 0.055 0.000 0.867 225 T HN 0.355 nan 8.240 nan 0.000 0.454 226 Q N -0.061 119.773 119.800 0.057 0.000 2.364 226 Q HA -0.025 4.314 4.340 -0.001 0.000 0.207 226 Q C 1.290 177.318 176.000 0.047 0.000 0.970 226 Q CA 1.137 56.967 55.803 0.044 0.000 0.888 226 Q CB 0.168 28.927 28.738 0.034 0.000 0.951 226 Q HN 0.577 nan 8.270 nan 0.000 0.469 227 D N -0.424 120.013 120.400 0.062 0.000 2.398 227 D HA 0.060 4.699 4.640 -0.001 0.000 0.210 227 D C -0.335 175.995 176.300 0.050 0.000 1.094 227 D CA 0.317 54.348 54.000 0.051 0.000 0.839 227 D CB 0.791 41.626 40.800 0.059 0.000 0.963 227 D HN 0.018 nan 8.370 nan 0.000 0.506 228 T N 0.809 115.415 114.554 0.087 0.000 2.795 228 T HA 0.196 4.545 4.350 -0.001 0.000 0.282 228 T C -0.035 174.729 174.700 0.107 0.000 0.980 228 T CA -0.528 61.650 62.100 0.129 0.000 1.012 228 T CB 2.543 71.545 68.868 0.224 0.000 0.936 228 T HN -0.065 nan 8.240 nan 0.000 0.457 229 E N 2.822 123.101 120.200 0.131 0.000 2.167 229 E HA 0.408 4.758 4.350 -0.001 0.000 0.284 229 E C -1.308 175.335 176.600 0.072 0.000 1.016 229 E CA -0.705 55.761 56.400 0.110 0.000 0.817 229 E CB 0.545 30.359 29.700 0.189 0.000 1.080 229 E HN 0.301 nan 8.360 nan 0.000 0.397 230 L N 6.700 127.883 121.223 -0.066 0.000 2.343 230 L HA 0.321 4.661 4.340 -0.001 0.000 0.278 230 L C -0.784 175.882 176.870 -0.340 0.000 0.996 230 L CA -0.825 53.920 54.840 -0.158 0.000 0.831 230 L CB 1.512 43.529 42.059 -0.069 0.000 1.232 230 L HN 0.431 nan 8.230 nan 0.000 0.413 231 V N 1.521 121.047 119.914 -0.647 0.000 3.036 231 V HA 0.593 4.712 4.120 -0.001 0.000 0.308 231 V C 0.218 176.101 176.094 -0.352 0.000 1.070 231 V CA -0.812 61.118 62.300 -0.615 0.000 1.056 231 V CB 1.292 32.516 31.823 -0.997 0.000 1.084 231 V HN 0.862 nan 8.190 nan 0.000 0.471 232 E N 1.680 121.736 120.200 -0.240 0.000 2.414 232 E HA 0.171 4.520 4.350 -0.001 0.000 0.263 232 E C 0.117 176.655 176.600 -0.103 0.000 1.000 232 E CA 0.202 56.518 56.400 -0.140 0.000 0.914 232 E CB 0.333 29.972 29.700 -0.102 0.000 0.948 232 E HN 0.913 nan 8.360 nan 0.000 0.444 233 T N 5.901 120.427 114.554 -0.046 0.000 2.908 233 T HA 0.092 4.442 4.350 -0.001 0.000 0.301 233 T C -0.003 174.740 174.700 0.073 0.000 1.019 233 T CA 0.235 62.360 62.100 0.041 0.000 1.152 233 T CB -0.038 68.853 68.868 0.040 0.000 0.966 233 T HN 0.478 nan 8.240 nan 0.000 0.540 234 R N 3.306 123.893 120.500 0.145 0.000 2.750 234 R HA 0.560 4.899 4.340 -0.001 0.000 0.281 234 R C -3.258 173.171 176.300 0.215 0.000 0.972 234 R CA -2.519 53.673 56.100 0.153 0.000 0.912 234 R CB 1.435 31.786 30.300 0.085 0.000 1.187 234 R HN 0.261 nan 8.270 nan 0.000 0.464 235 P HA 0.081 nan 4.420 nan 0.000 0.276 235 P C -0.003 177.220 177.300 -0.128 0.000 1.235 235 P CA -0.098 62.939 63.100 -0.105 0.000 0.772 235 P CB 1.608 33.280 31.700 -0.046 0.000 0.871 236 A N 3.313 125.990 122.820 -0.239 0.000 2.016 236 A HA 0.268 4.587 4.320 -0.001 0.000 0.217 236 A C 1.680 179.196 177.584 -0.113 0.000 1.162 236 A CA 1.533 53.492 52.037 -0.130 0.000 0.662 236 A CB -1.158 17.759 19.000 -0.137 0.000 0.812 236 A HN 0.680 nan 8.150 nan 0.000 0.450 237 G N -0.256 108.447 108.800 -0.160 0.000 2.231 237 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.206 237 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.206 237 G C 0.289 175.121 174.900 -0.114 0.000 0.996 237 G CA 0.725 45.758 45.100 -0.112 0.000 0.645 237 G HN 0.781 nan 8.290 nan 0.000 0.498 238 D N -0.109 120.209 120.400 -0.137 0.000 2.402 238 D HA 0.454 5.093 4.640 -0.001 0.000 0.216 238 D C 1.652 177.872 176.300 -0.134 0.000 1.128 238 D CA 0.447 54.380 54.000 -0.111 0.000 0.833 238 D CB -0.186 40.563 40.800 -0.085 0.000 0.971 238 D HN 1.558 nan 8.370 nan 0.000 0.503 239 G N -0.053 108.631 108.800 -0.193 0.000 2.194 239 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.236 239 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.236 239 G C 0.451 175.205 174.900 -0.242 0.000 0.987 239 G CA 0.364 45.349 45.100 -0.192 0.000 0.635 239 G HN 0.827 nan 8.290 nan 0.000 0.520 240 T N -1.648 112.700 114.554 -0.343 0.000 2.927 240 T HA 0.832 5.182 4.350 -0.001 0.000 0.286 240 T C -0.346 173.901 174.700 -0.754 0.000 1.040 240 T CA -0.922 60.994 62.100 -0.307 0.000 1.010 240 T CB 2.408 71.206 68.868 -0.116 0.000 1.177 240 T HN 0.416 nan 8.240 nan 0.000 0.546 241 F N -0.165 119.515 119.950 -0.450 0.000 2.598 241 F HA 0.652 5.179 4.527 -0.001 0.000 0.327 241 F C 0.378 175.691 175.800 -0.811 0.000 1.057 241 F CA -0.961 56.634 58.000 -0.675 0.000 0.957 241 F CB 2.333 40.850 39.000 -0.805 0.000 1.278 241 F HN 0.576 nan 8.300 nan 0.000 0.484 242 Q N 0.882 120.599 119.800 -0.139 0.000 2.451 242 Q HA 0.658 4.997 4.340 -0.001 0.000 0.281 242 Q C -1.458 174.754 176.000 0.353 0.000 1.099 242 Q CA -1.328 54.596 55.803 0.202 0.000 0.806 242 Q CB 3.721 32.626 28.738 0.278 0.000 1.419 242 Q HN 0.502 nan 8.270 nan 0.000 0.427 243 K N 1.318 121.990 120.400 0.452 0.000 2.578 243 K HA 0.433 4.753 4.320 -0.001 0.000 0.269 243 K C -1.976 174.698 176.600 0.125 0.000 0.941 243 K CA -0.593 55.814 56.287 0.200 0.000 0.847 243 K CB 1.867 34.494 32.500 0.212 0.000 1.397 243 K HN 0.756 nan 8.250 nan 0.000 0.422 244 W N 1.101 122.275 121.300 -0.211 0.000 3.029 244 W HA 0.841 5.502 4.660 0.002 0.000 0.339 244 W C -1.824 174.555 176.519 -0.234 0.000 1.198 244 W CA -1.101 55.987 57.345 -0.430 0.000 1.148 244 W CB 1.358 30.125 29.460 -1.155 0.000 1.451 244 W HN 0.664 nan 8.180 nan 0.000 0.564 245 A N 1.199 124.210 122.820 0.319 0.000 2.422 245 A HA 0.879 5.199 4.320 -0.001 0.000 0.302 245 A C -1.421 176.586 177.584 0.704 0.000 1.041 245 A CA -0.531 51.764 52.037 0.430 0.000 0.708 245 A CB 1.373 20.523 19.000 0.250 0.000 1.257 245 A HN 1.302 nan 8.150 nan 0.000 0.414 246 A N 0.914 124.088 122.820 0.590 0.000 2.454 246 A HA 0.886 5.205 4.320 -0.001 0.000 0.302 246 A C -0.493 177.073 177.584 -0.031 0.000 1.079 246 A CA -0.151 52.052 52.037 0.277 0.000 0.731 246 A CB 1.511 20.567 19.000 0.093 0.000 1.299 246 A HN 2.240 nan 8.150 nan 0.000 0.413 247 V N -1.086 118.583 119.914 -0.409 0.000 3.007 247 V HA 0.846 4.965 4.120 -0.001 0.000 0.311 247 V C -0.707 175.133 176.094 -0.424 0.000 1.120 247 V CA -0.843 61.193 62.300 -0.440 0.000 0.980 247 V CB 1.353 32.764 31.823 -0.686 0.000 1.033 247 V HN 0.730 nan 8.190 nan 0.000 0.429 248 V N 3.247 122.982 119.914 -0.299 0.000 2.398 248 V HA 0.688 4.808 4.120 -0.001 0.000 0.286 248 V C -0.114 175.804 176.094 -0.294 0.000 1.026 248 V CA -0.338 61.797 62.300 -0.275 0.000 0.868 248 V CB 1.452 33.179 31.823 -0.160 0.000 0.982 248 V HN 0.788 nan 8.190 nan 0.000 0.443 249 V N 6.557 126.263 119.914 -0.347 0.000 2.876 249 V HA 0.475 4.594 4.120 -0.001 0.000 0.312 249 V C -2.515 173.472 176.094 -0.178 0.000 1.085 249 V CA -2.273 59.814 62.300 -0.356 0.000 0.945 249 V CB 2.855 34.262 31.823 -0.693 0.000 1.017 249 V HN 0.711 nan 8.190 nan 0.000 0.428 250 P HA 0.139 nan 4.420 nan 0.000 0.267 250 P C -0.336 176.947 177.300 -0.028 0.000 1.209 250 P CA 0.157 63.252 63.100 -0.009 0.000 0.763 250 P CB 0.321 32.042 31.700 0.036 0.000 0.816 251 S N 2.731 118.414 115.700 -0.028 0.000 2.593 251 S HA 0.250 4.719 4.470 -0.001 0.000 0.300 251 S C 1.651 176.253 174.600 0.002 0.000 1.267 251 S CA 1.229 59.417 58.200 -0.020 0.000 1.065 251 S CB -0.512 62.684 63.200 -0.007 0.000 0.807 251 S HN 0.910 nan 8.310 nan 0.000 0.499 252 G N 2.662 111.460 108.800 -0.004 0.000 2.254 252 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.225 252 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.225 252 G C 0.490 175.410 174.900 0.033 0.000 1.003 252 G CA 0.206 45.312 45.100 0.010 0.000 0.622 252 G HN 0.629 nan 8.290 nan 0.000 0.507 253 Q N 0.000 119.832 119.800 0.052 0.000 2.247 253 Q HA 0.264 4.604 4.340 -0.001 0.000 0.204 253 Q C 1.812 177.934 176.000 0.204 0.000 0.872 253 Q CA 0.315 56.197 55.803 0.130 0.000 0.951 253 Q CB 0.256 29.113 28.738 0.198 0.000 1.099 253 Q HN 0.601 nan 8.270 nan 0.000 0.501 254 E N 0.848 121.089 120.200 0.068 0.000 2.130 254 E HA -0.245 4.105 4.350 -0.001 0.000 0.196 254 E C 1.418 178.193 176.600 0.292 0.000 0.998 254 E CA 1.337 57.736 56.400 -0.002 0.000 0.806 254 E CB 0.075 29.562 29.700 -0.356 0.000 0.738 254 E HN 0.249 nan 8.360 nan 0.000 0.459 255 Q N -0.334 119.613 119.800 0.244 0.000 2.435 255 Q HA 0.062 4.401 4.340 -0.001 0.000 0.207 255 Q C 1.554 177.707 176.000 0.255 0.000 0.956 255 Q CA 0.560 56.532 55.803 0.280 0.000 0.917 255 Q CB 0.172 29.016 28.738 0.176 0.000 0.997 255 Q HN 0.174 nan 8.270 nan 0.000 0.497 256 R N -0.996 119.640 120.500 0.227 0.000 2.235 256 R HA -0.012 4.327 4.340 -0.001 0.000 0.213 256 R C -0.184 176.160 176.300 0.074 0.000 1.059 256 R CA 0.535 56.688 56.100 0.088 0.000 0.997 256 R CB 0.184 30.450 30.300 -0.057 0.000 0.884 256 R HN 0.220 nan 8.270 nan 0.000 0.462 257 Y N 0.530 121.017 120.300 0.311 0.000 2.330 257 Y HA 0.203 4.750 4.550 -0.003 0.000 0.336 257 Y C 0.477 176.714 175.900 0.561 0.000 1.036 257 Y CA -0.595 57.771 58.100 0.443 0.000 1.125 257 Y CB 1.841 40.538 38.460 0.396 0.000 1.194 257 Y HN -0.104 nan 8.280 nan 0.000 0.469 258 T N -0.520 114.406 114.554 0.620 0.000 2.893 258 T HA 0.500 4.849 4.350 -0.001 0.000 0.291 258 T C -0.994 173.731 174.700 0.043 0.000 1.028 258 T CA -0.883 61.372 62.100 0.257 0.000 0.995 258 T CB 1.271 70.208 68.868 0.116 0.000 1.051 258 T HN 0.751 nan 8.240 nan 0.000 0.470 259 c N 3.353 121.644 118.600 -0.516 0.000 2.376 259 c HA 0.671 5.240 4.570 -0.001 0.000 0.335 259 c C -0.621 173.063 174.090 -0.676 0.000 1.229 259 c CA -0.331 55.495 56.329 -0.840 0.000 1.867 259 c CB -0.347 41.429 42.510 -1.223 0.000 2.319 259 c HN 1.015 nan 8.230 nan 0.000 0.515 260 H N 3.911 122.784 119.070 -0.329 0.000 2.609 260 H HA 0.539 5.094 4.556 -0.002 0.000 0.344 260 H C -1.020 174.194 175.328 -0.189 0.000 1.040 260 H CA -0.332 55.599 56.048 -0.195 0.000 1.216 260 H CB 1.917 31.606 29.762 -0.121 0.000 1.529 260 H HN 0.519 nan 8.280 nan 0.000 0.519 261 V N 3.996 123.859 119.914 -0.085 0.000 2.487 261 V HA 0.242 4.361 4.120 -0.001 0.000 0.298 261 V C -0.411 175.645 176.094 -0.062 0.000 1.028 261 V CA -0.802 61.436 62.300 -0.105 0.000 0.860 261 V CB 1.958 33.697 31.823 -0.141 0.000 0.991 261 V HN 0.722 nan 8.190 nan 0.000 0.427 262 Q N 4.012 123.775 119.800 -0.062 0.000 2.340 262 Q HA 0.659 4.999 4.340 -0.001 0.000 0.268 262 Q C -0.991 174.996 176.000 -0.021 0.000 1.031 262 Q CA -0.591 55.188 55.803 -0.039 0.000 0.804 262 Q CB 2.647 31.357 28.738 -0.046 0.000 1.286 262 Q HN 0.826 nan 8.270 nan 0.000 0.448 263 H N 1.072 120.072 119.070 -0.116 0.000 3.079 263 H HA 0.031 4.586 4.556 -0.002 0.000 0.356 263 H C -0.180 175.111 175.328 -0.061 0.000 1.221 263 H CA -0.236 55.739 56.048 -0.122 0.000 1.185 263 H CB 1.818 31.471 29.762 -0.182 0.000 1.882 263 H HN 0.906 nan 8.280 nan 0.000 0.543 264 E N 1.690 121.600 120.200 -0.483 0.000 2.265 264 E HA -0.038 4.311 4.350 -0.001 0.000 0.196 264 E C 1.333 177.935 176.600 0.002 0.000 0.996 264 E CA 1.196 57.465 56.400 -0.218 0.000 0.832 264 E CB -0.045 29.495 29.700 -0.267 0.000 0.756 264 E HN 0.617 nan 8.360 nan 0.000 0.491 265 G N 1.020 109.969 108.800 0.248 0.000 2.712 265 G HA2 0.065 4.024 3.960 -0.001 0.000 0.212 265 G HA3 0.065 4.024 3.960 -0.001 0.000 0.212 265 G C 0.529 175.528 174.900 0.165 0.000 1.142 265 G CA -0.260 44.995 45.100 0.258 0.000 0.789 265 G HN 0.094 nan 8.290 nan 0.000 0.535 266 L N 1.512 122.823 121.223 0.146 0.000 2.331 266 L HA 0.227 4.567 4.340 -0.001 0.000 0.278 266 L C -0.762 176.135 176.870 0.044 0.000 1.106 266 L CA -1.660 53.223 54.840 0.073 0.000 0.824 266 L CB 1.610 43.698 42.059 0.049 0.000 1.142 266 L HN -0.030 nan 8.230 nan 0.000 0.443 267 P HA -0.086 nan 4.420 nan 0.000 0.218 267 P C -0.276 177.031 177.300 0.011 0.000 1.149 267 P CA 1.330 64.443 63.100 0.021 0.000 0.817 267 P CB 0.332 32.044 31.700 0.019 0.000 0.785 268 K N -0.534 119.872 120.400 0.009 0.000 2.502 268 K HA 0.447 4.766 4.320 -0.001 0.000 0.257 268 K C -2.947 173.653 176.600 0.000 0.000 0.938 268 K CA -2.361 53.928 56.287 0.003 0.000 0.819 268 K CB 1.748 34.249 32.500 0.001 0.000 1.333 268 K HN -0.210 nan 8.250 nan 0.000 0.434 269 P HA 0.107 nan 4.420 nan 0.000 0.268 269 P C -0.528 176.766 177.300 -0.011 0.000 1.205 269 P CA -0.049 63.049 63.100 -0.003 0.000 0.771 269 P CB 0.471 32.176 31.700 0.008 0.000 0.858 270 L N 2.143 123.343 121.223 -0.037 0.000 2.379 270 L HA 0.456 4.795 4.340 -0.001 0.000 0.269 270 L C 0.555 177.344 176.870 -0.135 0.000 1.084 270 L CA -0.147 54.649 54.840 -0.074 0.000 0.802 270 L CB 1.104 43.109 42.059 -0.091 0.000 1.175 270 L HN 0.288 nan 8.230 nan 0.000 0.448 271 T N 3.619 118.065 114.554 -0.181 0.000 2.840 271 T HA 0.519 4.868 4.350 -0.001 0.000 0.287 271 T C -0.464 174.055 174.700 -0.301 0.000 0.991 271 T CA -0.482 61.404 62.100 -0.357 0.000 0.964 271 T CB 1.040 69.751 68.868 -0.261 0.000 0.954 271 T HN 0.217 nan 8.240 nan 0.000 0.438 272 L N 3.774 124.768 121.223 -0.382 0.000 2.325 272 L HA 0.680 5.020 4.340 -0.001 0.000 0.278 272 L C 0.340 177.009 176.870 -0.335 0.000 1.023 272 L CA -0.873 53.773 54.840 -0.323 0.000 0.811 272 L CB 1.733 43.580 42.059 -0.354 0.000 1.249 272 L HN 0.478 nan 8.230 nan 0.000 0.431 273 R N 1.098 121.428 120.500 -0.284 0.000 2.867 273 R HA 0.315 4.654 4.340 -0.001 0.000 0.268 273 R C -0.667 175.496 176.300 -0.228 0.000 1.014 273 R CA -0.495 55.500 56.100 -0.176 0.000 0.946 273 R CB 1.752 32.029 30.300 -0.038 0.000 1.208 273 R HN 0.567 nan 8.270 nan 0.000 0.477 274 W N 0.834 122.206 121.300 0.120 0.000 3.239 274 W HA 0.145 4.803 4.660 -0.004 0.000 0.368 274 W C 0.185 176.742 176.519 0.064 0.000 1.154 274 W CA -0.160 57.248 57.345 0.105 0.000 1.860 274 W CB 0.708 30.253 29.460 0.141 0.000 1.094 274 W HN 0.527 nan 8.180 nan 0.000 0.643 275 E N 0.000 120.334 120.200 0.223 0.000 2.725 275 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 275 E CA 0.000 56.486 56.400 0.144 0.000 0.976 275 E CB 0.000 29.778 29.700 0.129 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440