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 2pnk_1_G DATA FIRST_RESID 2 DATA SEQUENCE SINSREVLAE KVKNAVNNQP VTDXHTHLFS PNFGEILLWD IDELLTYHYL DATA SEQUENCE VAEVXRWTDV SIEAFWAXSK REQADLIWEE LFIKRSPVSE ACRGVLTCLQ DATA SEQUENCE GLGLDPATRD LQVYREYFAK KTSEEQVDTV LQLANVSDVV XTNDPFDDNE DATA SEQUENCE RISWLEGKQP DSRFHAALRL DPLLNEYEQT KHRLRDWGYK VNDEWNEGSI DATA SEQUENCE QEVKRFLTDW IERXDPVYXA VSLPPTFSFP EESNRGRIIR DCLLPVAEKH DATA SEQUENCE NIPFAXXIGV KKRVHPALGD AGDFVGKASX DGVEHLLREY PNNKFLVTXL DATA SEQUENCE SRENQHELVV LARKFSNLXI FGCWWFXNNP EIINEXTRXR XEXLGTSFIP DATA SEQUENCE QHSDARVLEQ LIYKWHHSKS IIAEVLIDKY DDILQAGWEV TEEEIKRDVA DATA SEQUENCE DLFSRNFWRF VGRNDHVTSV KV 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.584 174.600 -0.027 0.000 1.055 2 S CA 0.000 58.180 58.200 -0.034 0.000 1.107 2 S CB 0.000 63.178 63.200 -0.036 0.000 0.593 3 I N 3.734 124.285 120.570 -0.031 0.000 2.379 3 I HA 0.249 4.417 4.170 -0.003 0.000 0.290 3 I C 0.700 176.811 176.117 -0.010 0.000 1.063 3 I CA 0.046 61.332 61.300 -0.023 0.000 1.351 3 I CB 0.308 38.286 38.000 -0.037 0.000 1.410 3 I HN 0.646 nan 8.210 nan 0.000 0.505 4 N N 4.539 123.240 118.700 0.001 0.000 2.390 4 N HA 0.072 4.810 4.740 -0.003 0.000 0.259 4 N C -0.737 174.785 175.510 0.019 0.000 1.395 4 N CA -0.300 52.755 53.050 0.009 0.000 0.852 4 N CB 0.655 39.144 38.487 0.003 0.000 1.371 4 N HN 0.543 nan 8.380 nan 0.000 0.491 5 S N -1.311 114.403 115.700 0.024 0.000 2.565 5 S HA 0.415 4.883 4.470 -0.003 0.000 0.269 5 S C 0.457 175.080 174.600 0.038 0.000 1.153 5 S CA -0.859 57.359 58.200 0.030 0.000 0.835 5 S CB 2.537 65.751 63.200 0.023 0.000 1.122 5 S HN 0.099 nan 8.310 nan 0.000 0.462 6 R N 0.636 121.163 120.500 0.045 0.000 2.120 6 R HA -0.099 4.240 4.340 -0.003 0.000 0.234 6 R C 1.995 178.324 176.300 0.047 0.000 1.123 6 R CA 1.877 58.010 56.100 0.055 0.000 0.975 6 R CB -0.360 29.973 30.300 0.055 0.000 0.866 6 R HN 0.897 nan 8.270 nan 0.000 0.446 7 E N -0.195 120.027 120.200 0.036 0.000 2.051 7 E HA -0.157 4.192 4.350 -0.003 0.000 0.192 7 E C 1.790 178.406 176.600 0.027 0.000 0.991 7 E CA 1.552 57.970 56.400 0.030 0.000 0.799 7 E CB 0.114 29.829 29.700 0.024 0.000 0.748 7 E HN 0.196 nan 8.360 nan 0.000 0.449 8 V N 1.278 121.205 119.914 0.022 0.000 2.358 8 V HA -0.233 3.886 4.120 -0.003 0.000 0.246 8 V C 2.460 178.563 176.094 0.015 0.000 1.047 8 V CA 1.369 63.677 62.300 0.014 0.000 1.035 8 V CB -0.498 31.329 31.823 0.007 0.000 0.658 8 V HN 0.320 nan 8.190 nan 0.000 0.452 9 L N 0.935 122.172 121.223 0.023 0.000 2.042 9 L HA -0.140 4.199 4.340 -0.003 0.000 0.210 9 L C 2.491 179.391 176.870 0.050 0.000 1.076 9 L CA 2.378 57.236 54.840 0.030 0.000 0.749 9 L CB -0.923 41.170 42.059 0.057 0.000 0.893 9 L HN 0.243 nan 8.230 nan 0.000 0.432 10 A N -0.954 121.900 122.820 0.057 0.000 1.902 10 A HA -0.288 4.030 4.320 -0.003 0.000 0.217 10 A C 2.320 179.933 177.584 0.049 0.000 1.181 10 A CA 1.865 53.940 52.037 0.063 0.000 0.623 10 A CB -0.727 18.306 19.000 0.055 0.000 0.818 10 A HN 0.625 nan 8.150 nan 0.000 0.443 11 E N -0.319 119.900 120.200 0.033 0.000 2.077 11 E HA -0.214 4.135 4.350 -0.003 0.000 0.193 11 E C 1.798 178.409 176.600 0.018 0.000 0.989 11 E CA 1.308 57.721 56.400 0.022 0.000 0.800 11 E CB -0.023 29.686 29.700 0.014 0.000 0.746 11 E HN 0.360 nan 8.360 nan 0.000 0.452 12 K N 0.245 120.653 120.400 0.013 0.000 2.097 12 K HA -0.074 4.245 4.320 -0.003 0.000 0.205 12 K C 2.220 178.831 176.600 0.018 0.000 1.050 12 K CA 0.921 57.209 56.287 0.002 0.000 0.938 12 K CB -0.389 32.098 32.500 -0.022 0.000 0.718 12 K HN 0.142 nan 8.250 nan 0.000 0.442 13 V N 1.799 121.741 119.914 0.047 0.000 2.307 13 V HA -0.202 3.916 4.120 -0.003 0.000 0.245 13 V C 2.280 178.425 176.094 0.084 0.000 1.045 13 V CA 1.603 63.964 62.300 0.100 0.000 1.024 13 V CB -0.401 31.530 31.823 0.180 0.000 0.651 13 V HN 0.296 nan 8.190 nan 0.000 0.449 14 K N 0.322 120.761 120.400 0.064 0.000 2.063 14 K HA -0.173 4.146 4.320 -0.003 0.000 0.208 14 K C 2.090 178.698 176.600 0.013 0.000 1.048 14 K CA 1.644 57.957 56.287 0.043 0.000 0.928 14 K CB -0.332 32.189 32.500 0.035 0.000 0.713 14 K HN 0.441 nan 8.250 nan 0.000 0.442 15 N N 0.860 119.565 118.700 0.008 0.000 2.120 15 N HA -0.144 4.594 4.740 -0.003 0.000 0.188 15 N C 1.821 177.321 175.510 -0.015 0.000 1.024 15 N CA 1.351 54.396 53.050 -0.009 0.000 0.852 15 N CB -0.233 38.250 38.487 -0.007 0.000 1.003 15 N HN 0.188 nan 8.380 nan 0.000 0.424 16 A N 0.996 123.818 122.820 0.003 0.000 1.877 16 A HA -0.082 4.236 4.320 -0.003 0.000 0.216 16 A C 2.582 180.153 177.584 -0.021 0.000 1.186 16 A CA 1.326 53.366 52.037 0.006 0.000 0.620 16 A CB -0.817 18.207 19.000 0.041 0.000 0.822 16 A HN 0.105 nan 8.150 nan 0.000 0.443 17 V N 0.663 120.571 119.914 -0.010 0.000 2.358 17 V HA -0.237 3.881 4.120 -0.003 0.000 0.246 17 V C 2.437 178.410 176.094 -0.202 0.000 1.047 17 V CA 2.298 64.540 62.300 -0.096 0.000 1.035 17 V CB -1.045 30.791 31.823 0.021 0.000 0.658 17 V HN 0.720 nan 8.190 nan 0.000 0.452 18 N N 0.901 119.531 118.700 -0.116 0.000 2.120 18 N HA -0.160 4.578 4.740 -0.003 0.000 0.188 18 N C 1.532 176.963 175.510 -0.133 0.000 1.024 18 N CA 1.637 54.611 53.050 -0.127 0.000 0.852 18 N CB -0.244 38.189 38.487 -0.089 0.000 1.003 18 N HN 0.425 nan 8.380 nan 0.000 0.424 19 N N 0.042 118.679 118.700 -0.104 0.000 2.409 19 N HA -0.081 4.658 4.740 -0.003 0.000 0.179 19 N C -0.025 175.420 175.510 -0.108 0.000 1.032 19 N CA 0.218 53.215 53.050 -0.087 0.000 0.898 19 N CB -0.277 38.177 38.487 -0.054 0.000 0.971 19 N HN 0.402 nan 8.380 nan 0.000 0.441 20 Q N 2.471 122.180 119.800 -0.153 0.000 2.262 20 Q HA 0.160 4.498 4.340 -0.003 0.000 0.272 20 Q C -2.551 173.333 176.000 -0.194 0.000 1.076 20 Q CA -1.586 54.125 55.803 -0.153 0.000 0.905 20 Q CB 0.692 29.327 28.738 -0.173 0.000 1.182 20 Q HN 0.033 nan 8.270 nan 0.000 0.390 21 P HA -0.025 nan 4.420 nan 0.000 0.267 21 P C -1.048 176.158 177.300 -0.157 0.000 1.205 21 P CA -0.041 62.977 63.100 -0.136 0.000 0.765 21 P CB 0.697 32.352 31.700 -0.075 0.000 0.828 22 V N 4.182 123.930 119.914 -0.278 0.000 2.509 22 V HA 0.213 4.331 4.120 -0.003 0.000 0.284 22 V C 0.627 176.569 176.094 -0.253 0.000 1.047 22 V CA -0.010 62.062 62.300 -0.379 0.000 0.952 22 V CB 1.242 32.504 31.823 -0.936 0.000 0.988 22 V HN 0.476 nan 8.190 nan 0.000 0.469 23 T N 4.279 118.760 114.554 -0.122 0.000 2.733 23 T HA 0.245 4.594 4.350 -0.003 0.000 0.294 23 T C -0.163 174.419 174.700 -0.196 0.000 0.956 23 T CA -0.129 61.926 62.100 -0.074 0.000 0.987 23 T CB 0.766 69.677 68.868 0.070 0.000 0.920 23 T HN 0.799 nan 8.240 nan 0.000 0.470 27 T N 1.242 115.477 114.554 -0.531 0.000 2.838 27 T HA 0.345 4.694 4.350 -0.003 0.000 0.292 27 T C -0.404 173.856 174.700 -0.733 0.000 1.113 27 T CA -0.880 60.963 62.100 -0.430 0.000 1.008 27 T CB 1.704 70.472 68.868 -0.168 0.000 1.259 27 T HN 0.699 nan 8.240 nan 0.000 0.520 28 H N 0.695 119.619 119.070 -0.244 0.000 2.481 28 H HA 0.424 4.979 4.556 -0.002 0.000 0.273 28 H C -0.203 174.936 175.328 -0.316 0.000 1.145 28 H CA -0.176 55.719 56.048 -0.254 0.000 0.964 28 H CB 0.029 29.750 29.762 -0.069 0.000 1.722 28 H HN 0.307 nan 8.280 nan 0.000 0.573 29 L N 0.269 121.324 121.223 -0.280 0.000 2.387 29 L HA 0.426 4.764 4.340 -0.003 0.000 0.266 29 L C -0.504 176.069 176.870 -0.494 0.000 1.059 29 L CA -0.699 54.038 54.840 -0.171 0.000 0.801 29 L CB 1.032 43.131 42.059 0.067 0.000 1.223 29 L HN -0.054 nan 8.230 nan 0.000 0.456 30 F N -0.904 119.043 119.950 -0.005 0.000 2.576 30 F HA 0.300 4.825 4.527 -0.003 0.000 0.313 30 F C 0.503 175.868 175.800 -0.724 0.000 1.078 30 F CA -0.705 57.120 58.000 -0.291 0.000 0.921 30 F CB 1.967 40.852 39.000 -0.192 0.000 1.232 30 F HN 0.295 nan 8.300 nan 0.000 0.459 31 S N 3.039 118.083 115.700 -1.093 0.000 2.558 31 S HA 0.052 4.521 4.470 -0.003 0.000 0.293 31 S C -1.397 172.826 174.600 -0.629 0.000 1.292 31 S CA -0.918 56.422 58.200 -1.433 0.000 1.063 31 S CB 0.628 63.162 63.200 -1.109 0.000 0.831 31 S HN 0.413 nan 8.310 nan 0.000 0.499 32 P HA -0.099 nan 4.420 nan 0.000 0.222 32 P C 0.912 178.168 177.300 -0.073 0.000 1.147 32 P CA 0.843 63.829 63.100 -0.191 0.000 0.790 32 P CB -0.265 31.331 31.700 -0.172 0.000 0.780 33 N N -0.590 118.070 118.700 -0.067 0.000 2.550 33 N HA -0.123 4.615 4.740 -0.003 0.000 0.186 33 N C 1.021 176.599 175.510 0.113 0.000 1.110 33 N CA 0.638 53.699 53.050 0.018 0.000 0.912 33 N CB -1.235 37.254 38.487 0.004 0.000 0.968 33 N HN 0.071 nan 8.380 nan 0.000 0.448 34 F N 0.831 120.653 119.950 -0.212 0.000 2.802 34 F HA 0.275 4.800 4.527 -0.003 0.000 0.300 34 F C 2.071 177.764 175.800 -0.179 0.000 1.168 34 F CA 0.073 57.931 58.000 -0.238 0.000 1.433 34 F CB -0.658 38.166 39.000 -0.292 0.000 1.115 34 F HN 0.330 nan 8.300 nan 0.000 0.582 35 G N 0.319 109.149 108.800 0.050 0.000 2.488 35 G HA2 -0.267 3.692 3.960 -0.003 0.000 0.237 35 G HA3 -0.267 3.692 3.960 -0.003 0.000 0.237 35 G C 0.788 175.726 174.900 0.063 0.000 1.209 35 G CA 0.016 45.133 45.100 0.028 0.000 0.929 35 G HN 0.110 nan 8.290 nan 0.000 0.578 36 E N 0.804 121.030 120.200 0.044 0.000 2.482 36 E HA 0.017 4.366 4.350 -0.003 0.000 0.196 36 E C 2.558 179.202 176.600 0.073 0.000 1.047 36 E CA 0.991 57.434 56.400 0.071 0.000 0.869 36 E CB -0.238 29.485 29.700 0.038 0.000 0.836 36 E HN 0.784 nan 8.360 nan 0.000 0.520 37 I N -1.501 119.084 120.570 0.025 0.000 2.567 37 I HA -0.121 4.047 4.170 -0.003 0.000 0.257 37 I C 1.100 177.354 176.117 0.228 0.000 1.184 37 I CA 0.171 61.489 61.300 0.030 0.000 1.451 37 I CB -0.368 37.475 38.000 -0.262 0.000 1.089 37 I HN -0.060 nan 8.210 nan 0.000 0.441 38 L N 3.542 124.915 121.223 0.250 0.000 2.485 38 L HA 0.307 4.645 4.340 -0.003 0.000 0.279 38 L C -0.297 176.773 176.870 0.333 0.000 1.124 38 L CA 0.175 55.205 54.840 0.317 0.000 0.888 38 L CB -0.044 42.154 42.059 0.232 0.000 1.217 38 L HN 0.148 nan 8.230 nan 0.000 0.464 39 L N 6.892 128.289 121.223 0.291 0.000 2.326 39 L HA 0.466 4.804 4.340 -0.003 0.000 0.278 39 L C -0.403 176.660 176.870 0.321 0.000 1.092 39 L CA -0.380 54.595 54.840 0.224 0.000 0.810 39 L CB 0.619 42.769 42.059 0.151 0.000 1.153 39 L HN 0.723 nan 8.230 nan 0.000 0.439 40 W N 3.175 124.488 121.300 0.022 0.000 3.213 40 W HA 0.594 5.253 4.660 -0.002 0.000 0.318 40 W C -1.537 174.922 176.519 -0.101 0.000 1.248 40 W CA -1.166 56.177 57.345 -0.003 0.000 1.187 40 W CB 1.099 30.599 29.460 0.066 0.000 1.403 40 W HN 0.683 nan 8.180 nan 0.000 0.556 41 D N -0.344 119.981 120.400 -0.125 0.000 10.517 41 D HA -0.224 4.414 4.640 -0.003 0.000 0.323 41 D C -0.559 175.284 176.300 -0.761 0.000 3.166 41 D CA 0.069 53.571 54.000 -0.830 0.000 2.744 41 D CB -0.721 39.545 40.800 -0.889 0.000 1.278 41 D HN 0.372 nan 8.370 nan 0.000 0.959 42 I N 0.608 120.523 120.570 -1.091 0.000 2.286 42 I HA -0.108 4.060 4.170 -0.003 0.000 0.248 42 I C 1.469 177.423 176.117 -0.270 0.000 1.115 42 I CA 1.741 62.744 61.300 -0.495 0.000 1.392 42 I CB -0.546 37.282 38.000 -0.286 0.000 1.065 42 I HN 0.451 nan 8.210 nan 0.000 0.418 43 D N 0.389 120.627 120.400 -0.270 0.000 2.178 43 D HA -0.137 4.501 4.640 -0.003 0.000 0.202 43 D C 2.055 178.306 176.300 -0.082 0.000 0.974 43 D CA 0.877 54.789 54.000 -0.146 0.000 0.841 43 D CB -0.141 40.573 40.800 -0.143 0.000 0.953 43 D HN 0.416 nan 8.370 nan 0.000 0.478 44 E N 0.643 120.767 120.200 -0.128 0.000 2.072 44 E HA -0.074 4.274 4.350 -0.003 0.000 0.191 44 E C 2.546 179.150 176.600 0.007 0.000 0.985 44 E CA 0.212 56.587 56.400 -0.042 0.000 0.801 44 E CB -0.325 29.333 29.700 -0.070 0.000 0.750 44 E HN 0.346 nan 8.360 nan 0.000 0.452 45 L N 0.444 121.638 121.223 -0.049 0.000 2.012 45 L HA -0.182 4.157 4.340 -0.003 0.000 0.210 45 L C 2.585 179.513 176.870 0.097 0.000 1.073 45 L CA 0.955 55.788 54.840 -0.012 0.000 0.748 45 L CB -0.409 41.628 42.059 -0.036 0.000 0.891 45 L HN 0.094 nan 8.230 nan 0.000 0.431 46 L N -0.686 120.590 121.223 0.089 0.000 2.291 46 L HA -0.114 4.224 4.340 -0.003 0.000 0.214 46 L C 2.217 179.232 176.870 0.242 0.000 1.120 46 L CA 1.405 56.353 54.840 0.180 0.000 0.799 46 L CB -0.474 41.660 42.059 0.125 0.000 0.925 46 L HN 0.435 nan 8.230 nan 0.000 0.446 47 T N -5.003 109.686 114.554 0.225 0.000 3.092 47 T HA 0.013 4.362 4.350 -0.003 0.000 0.258 47 T C 0.495 175.408 174.700 0.355 0.000 1.031 47 T CA -0.443 61.834 62.100 0.295 0.000 0.925 47 T CB -0.327 68.695 68.868 0.256 0.000 1.036 47 T HN 0.018 nan 8.240 nan 0.000 0.544 48 Y N 4.459 124.853 120.300 0.158 0.000 2.993 48 Y HA -0.039 4.509 4.550 -0.003 0.000 0.340 48 Y C 1.589 177.601 175.900 0.186 0.000 1.273 48 Y CA -0.145 58.024 58.100 0.115 0.000 1.545 48 Y CB 0.363 38.821 38.460 -0.004 0.000 1.275 48 Y HN 0.563 nan 8.280 nan 0.000 0.617 49 H N 2.465 121.614 119.070 0.131 0.000 2.489 49 H HA -0.150 4.404 4.556 -0.003 0.000 0.293 49 H C 1.129 176.502 175.328 0.075 0.000 1.066 49 H CA 1.920 58.039 56.048 0.119 0.000 1.305 49 H CB -0.629 29.212 29.762 0.132 0.000 1.386 49 H HN 0.658 nan 8.280 nan 0.000 0.551 50 Y N 0.831 120.675 120.300 -0.761 0.000 2.274 50 Y HA -0.074 4.475 4.550 -0.003 0.000 0.290 50 Y C 2.265 178.117 175.900 -0.080 0.000 1.145 50 Y CA 0.916 58.780 58.100 -0.394 0.000 1.203 50 Y CB -0.263 37.907 38.460 -0.483 0.000 0.984 50 Y HN 0.286 nan 8.280 nan 0.000 0.533 51 L N -1.929 119.397 121.223 0.171 0.000 2.307 51 L HA -0.073 4.265 4.340 -0.003 0.000 0.211 51 L C 2.184 179.104 176.870 0.083 0.000 1.099 51 L CA 0.113 55.058 54.840 0.175 0.000 0.816 51 L CB -0.503 41.715 42.059 0.264 0.000 0.952 51 L HN -0.016 nan 8.230 nan 0.000 0.455 52 V N 0.704 120.643 119.914 0.042 0.000 2.255 52 V HA -0.350 3.769 4.120 -0.003 0.000 0.247 52 V C 2.849 178.830 176.094 -0.188 0.000 1.051 52 V CA 2.069 64.253 62.300 -0.193 0.000 1.018 52 V CB -0.951 30.765 31.823 -0.178 0.000 0.641 52 V HN 0.495 nan 8.190 nan 0.000 0.445 53 A N -0.492 122.298 122.820 -0.051 0.000 1.908 53 A HA -0.286 4.032 4.320 -0.003 0.000 0.218 53 A C 2.185 179.735 177.584 -0.057 0.000 1.181 53 A CA 2.187 54.194 52.037 -0.049 0.000 0.627 53 A CB -0.517 18.498 19.000 0.026 0.000 0.818 53 A HN 0.659 nan 8.150 nan 0.000 0.445 54 E N -0.820 119.376 120.200 -0.006 0.000 2.107 54 E HA 0.034 4.383 4.350 -0.003 0.000 0.191 54 E C 0.981 177.614 176.600 0.055 0.000 0.982 54 E CA 0.422 56.835 56.400 0.022 0.000 0.809 54 E CB -0.174 29.569 29.700 0.071 0.000 0.756 54 E HN 0.385 nan 8.360 nan 0.000 0.459 58 W N 0.642 121.911 121.300 -0.052 0.000 3.471 58 W HA 0.212 4.870 4.660 -0.003 0.000 0.230 58 W C 1.038 177.540 176.519 -0.029 0.000 1.105 58 W CA 0.209 57.530 57.345 -0.039 0.000 1.631 58 W CB 0.602 30.039 29.460 -0.038 0.000 0.848 58 W HN -0.219 nan 8.180 nan 0.000 0.766 59 T N 0.753 115.429 114.554 0.203 0.000 2.913 59 T HA 0.026 4.375 4.350 -0.003 0.000 0.297 59 T C 0.651 175.398 174.700 0.078 0.000 1.029 59 T CA 0.036 62.211 62.100 0.124 0.000 1.104 59 T CB 0.949 69.871 68.868 0.090 0.000 0.964 59 T HN -0.117 nan 8.240 nan 0.000 0.532 60 D N 1.989 122.433 120.400 0.072 0.000 2.269 60 D HA 0.033 4.671 4.640 -0.003 0.000 0.208 60 D C 0.680 177.007 176.300 0.046 0.000 0.963 60 D CA 0.462 54.493 54.000 0.052 0.000 0.864 60 D CB -0.171 40.659 40.800 0.050 0.000 0.936 60 D HN 0.323 nan 8.370 nan 0.000 0.505 61 V N 2.046 121.993 119.914 0.055 0.000 2.540 61 V HA 0.001 4.119 4.120 -0.003 0.000 0.297 61 V C 0.978 177.099 176.094 0.045 0.000 1.024 61 V CA -0.408 61.928 62.300 0.062 0.000 1.105 61 V CB 0.656 32.536 31.823 0.096 0.000 0.938 61 V HN 0.191 nan 8.190 nan 0.000 0.482 62 S N 4.996 120.725 115.700 0.048 0.000 2.579 62 S HA 0.156 4.624 4.470 -0.003 0.000 0.275 62 S C 1.005 175.628 174.600 0.039 0.000 1.345 62 S CA -0.313 57.912 58.200 0.041 0.000 1.031 62 S CB 0.742 63.975 63.200 0.055 0.000 0.892 62 S HN 0.612 nan 8.310 nan 0.000 0.529 63 I N 1.487 122.063 120.570 0.010 0.000 2.286 63 I HA -0.062 4.106 4.170 -0.003 0.000 0.248 63 I C 2.032 178.188 176.117 0.066 0.000 1.115 63 I CA 1.619 62.890 61.300 -0.049 0.000 1.392 63 I CB -0.831 37.141 38.000 -0.046 0.000 1.065 63 I HN 0.843 nan 8.210 nan 0.000 0.418 64 E N 0.827 121.115 120.200 0.146 0.000 2.051 64 E HA -0.137 4.212 4.350 -0.003 0.000 0.192 64 E C 2.300 179.003 176.600 0.172 0.000 0.991 64 E CA 1.649 58.171 56.400 0.204 0.000 0.799 64 E CB -0.687 29.103 29.700 0.149 0.000 0.748 64 E HN 0.572 nan 8.360 nan 0.000 0.449 65 A N 0.241 123.131 122.820 0.117 0.000 1.940 65 A HA -0.189 4.130 4.320 -0.003 0.000 0.219 65 A C 2.109 179.741 177.584 0.081 0.000 1.176 65 A CA 1.333 53.424 52.037 0.090 0.000 0.631 65 A CB -0.829 18.215 19.000 0.072 0.000 0.814 65 A HN 0.353 nan 8.150 nan 0.000 0.446 66 F N -1.004 118.897 119.950 -0.081 0.000 2.102 66 F HA -0.173 4.352 4.527 -0.003 0.000 0.298 66 F C 1.990 177.721 175.800 -0.115 0.000 1.105 66 F CA 1.744 59.637 58.000 -0.178 0.000 1.239 66 F CB -0.369 38.403 39.000 -0.380 0.000 0.991 66 F HN 0.405 nan 8.300 nan 0.000 0.474 67 W N 0.710 122.098 121.300 0.147 0.000 2.519 67 W HA 0.158 4.816 4.660 -0.003 0.000 0.266 67 W C 1.701 178.197 176.519 -0.039 0.000 1.253 67 W CA 0.163 57.538 57.345 0.050 0.000 1.274 67 W CB -0.614 28.923 29.460 0.128 0.000 1.114 67 W HN 0.056 nan 8.180 nan 0.000 0.596 71 K N 0.763 121.127 120.400 -0.061 0.000 2.063 71 K HA -0.073 4.245 4.320 -0.003 0.000 0.208 71 K C 2.270 178.833 176.600 -0.062 0.000 1.048 71 K CA 1.717 57.971 56.287 -0.054 0.000 0.928 71 K CB -0.255 32.226 32.500 -0.031 0.000 0.713 71 K HN 0.588 nan 8.250 nan 0.000 0.442 72 R N 0.726 121.188 120.500 -0.063 0.000 2.120 72 R HA -0.123 4.215 4.340 -0.003 0.000 0.234 72 R C 1.739 178.008 176.300 -0.051 0.000 1.123 72 R CA 1.830 57.894 56.100 -0.061 0.000 0.975 72 R CB 0.054 30.318 30.300 -0.060 0.000 0.866 72 R HN 0.315 nan 8.270 nan 0.000 0.446 73 E N -0.242 119.921 120.200 -0.062 0.000 2.107 73 E HA -0.196 4.153 4.350 -0.003 0.000 0.191 73 E C 2.114 178.677 176.600 -0.062 0.000 0.982 73 E CA 1.148 57.514 56.400 -0.055 0.000 0.809 73 E CB 0.059 29.719 29.700 -0.067 0.000 0.756 73 E HN 0.464 nan 8.360 nan 0.000 0.459 74 Q N 0.460 120.174 119.800 -0.143 0.000 2.020 74 Q HA -0.165 4.174 4.340 -0.003 0.000 0.202 74 Q C 2.292 178.344 176.000 0.086 0.000 0.982 74 Q CA 1.500 57.204 55.803 -0.165 0.000 0.838 74 Q CB -0.224 28.267 28.738 -0.413 0.000 0.899 74 Q HN 0.234 nan 8.270 nan 0.000 0.423 75 A N 1.433 124.286 122.820 0.055 0.000 1.908 75 A HA -0.256 4.062 4.320 -0.003 0.000 0.218 75 A C 1.651 179.301 177.584 0.109 0.000 1.181 75 A CA 1.926 54.015 52.037 0.086 0.000 0.627 75 A CB -0.616 18.386 19.000 0.004 0.000 0.818 75 A HN 0.267 nan 8.150 nan 0.000 0.445 76 D N -0.571 119.866 120.400 0.061 0.000 2.123 76 D HA -0.143 4.495 4.640 -0.003 0.000 0.196 76 D C 1.828 178.228 176.300 0.167 0.000 0.992 76 D CA 1.359 55.413 54.000 0.089 0.000 0.833 76 D CB -0.374 40.449 40.800 0.038 0.000 0.954 76 D HN 0.367 nan 8.370 nan 0.000 0.455 77 L N 0.478 121.794 121.223 0.155 0.000 2.027 77 L HA -0.061 4.277 4.340 -0.003 0.000 0.206 77 L C 2.182 179.187 176.870 0.225 0.000 1.074 77 L CA 1.229 56.176 54.840 0.178 0.000 0.745 77 L CB -0.331 41.844 42.059 0.193 0.000 0.898 77 L HN -0.029 nan 8.230 nan 0.000 0.433 78 I N -1.613 119.123 120.570 0.275 0.000 2.286 78 I HA -0.342 3.826 4.170 -0.003 0.000 0.248 78 I C 2.338 178.701 176.117 0.410 0.000 1.115 78 I CA 1.553 63.041 61.300 0.313 0.000 1.392 78 I CB -0.518 37.683 38.000 0.334 0.000 1.065 78 I HN 0.551 nan 8.210 nan 0.000 0.418 79 W N 1.965 123.357 121.300 0.153 0.000 2.355 79 W HA -0.278 4.380 4.660 -0.003 0.000 0.309 79 W C 2.461 179.088 176.519 0.181 0.000 1.206 79 W CA 2.045 59.447 57.345 0.096 0.000 1.284 79 W CB -0.084 29.327 29.460 -0.082 0.000 1.145 79 W HN 0.146 nan 8.180 nan 0.000 0.502 80 E N 0.628 120.977 120.200 0.249 0.000 2.051 80 E HA -0.231 4.117 4.350 -0.003 0.000 0.192 80 E C 1.997 178.600 176.600 0.005 0.000 0.991 80 E CA 1.995 58.453 56.400 0.097 0.000 0.799 80 E CB -0.428 29.342 29.700 0.116 0.000 0.748 80 E HN 0.171 nan 8.360 nan 0.000 0.449 81 E N -0.316 119.908 120.200 0.041 0.000 2.112 81 E HA -0.031 4.317 4.350 -0.003 0.000 0.190 81 E C 2.093 178.599 176.600 -0.157 0.000 0.979 81 E CA 0.696 57.064 56.400 -0.053 0.000 0.814 81 E CB 0.063 29.786 29.700 0.037 0.000 0.762 81 E HN 0.370 nan 8.360 nan 0.000 0.460 82 L N -0.991 120.212 121.223 -0.033 0.000 2.513 82 L HA 0.147 4.485 4.340 -0.003 0.000 0.222 82 L C 1.458 178.082 176.870 -0.410 0.000 1.096 82 L CA 0.195 54.926 54.840 -0.181 0.000 0.857 82 L CB 0.105 42.106 42.059 -0.097 0.000 1.026 82 L HN 0.006 nan 8.230 nan 0.000 0.469 83 F N -1.345 118.393 119.950 -0.353 0.000 2.619 83 F HA 0.181 4.706 4.527 -0.003 0.000 0.281 83 F C 1.981 177.491 175.800 -0.484 0.000 1.065 83 F CA 0.076 57.758 58.000 -0.530 0.000 1.304 83 F CB 0.247 38.608 39.000 -1.064 0.000 1.059 83 F HN -0.200 nan 8.300 nan 0.000 0.648 84 I N 0.092 120.511 120.570 -0.252 0.000 2.628 84 I HA -0.004 4.164 4.170 -0.003 0.000 0.255 84 I C 1.750 177.766 176.117 -0.169 0.000 1.119 84 I CA 1.064 62.248 61.300 -0.192 0.000 1.448 84 I CB -1.028 36.891 38.000 -0.135 0.000 1.133 84 I HN 0.058 nan 8.210 nan 0.000 0.438 85 K N 0.499 120.779 120.400 -0.200 0.000 2.296 85 K HA 0.023 4.341 4.320 -0.003 0.000 0.200 85 K C 0.184 176.584 176.600 -0.333 0.000 1.048 85 K CA 0.571 56.713 56.287 -0.242 0.000 0.966 85 K CB 0.276 32.621 32.500 -0.258 0.000 0.754 85 K HN 0.140 nan 8.250 nan 0.000 0.466 86 R N -0.774 119.505 120.500 -0.369 0.000 2.774 86 R HA 0.290 4.628 4.340 -0.003 0.000 0.272 86 R C -1.133 175.002 176.300 -0.275 0.000 1.000 86 R CA -0.522 55.360 56.100 -0.364 0.000 0.906 86 R CB 2.020 32.000 30.300 -0.533 0.000 1.227 86 R HN -0.150 nan 8.270 nan 0.000 0.468 87 S N 3.049 118.627 115.700 -0.203 0.000 2.549 87 S HA 0.202 4.670 4.470 -0.003 0.000 0.279 87 S C -2.002 172.457 174.600 -0.234 0.000 1.321 87 S CA -0.794 57.297 58.200 -0.181 0.000 1.054 87 S CB 0.695 63.825 63.200 -0.116 0.000 0.899 87 S HN 0.429 nan 8.310 nan 0.000 0.497 88 P HA 0.095 nan 4.420 nan 0.000 0.226 88 P C 0.837 177.978 177.300 -0.266 0.000 1.783 88 P CA -0.159 62.660 63.100 -0.470 0.000 0.980 88 P CB -0.570 30.697 31.700 -0.723 0.000 1.967 89 V N -1.014 118.799 119.914 -0.170 0.000 3.129 89 V HA -0.010 4.108 4.120 -0.003 0.000 0.259 89 V C 1.182 177.238 176.094 -0.063 0.000 1.116 89 V CA 0.593 62.837 62.300 -0.093 0.000 1.127 89 V CB -1.328 30.460 31.823 -0.059 0.000 0.742 89 V HN 0.373 nan 8.190 nan 0.000 0.474 90 S N 0.580 116.239 115.700 -0.068 0.000 2.576 90 S HA 0.084 4.553 4.470 -0.003 0.000 0.272 90 S C 1.111 175.716 174.600 0.009 0.000 1.352 90 S CA 0.625 58.816 58.200 -0.015 0.000 1.021 90 S CB 1.265 64.465 63.200 0.001 0.000 0.887 90 S HN 0.529 nan 8.310 nan 0.000 0.542 91 E N 2.362 122.606 120.200 0.073 0.000 2.085 91 E HA -0.128 4.220 4.350 -0.003 0.000 0.194 91 E C 2.045 178.714 176.600 0.115 0.000 0.994 91 E CA 2.031 58.510 56.400 0.131 0.000 0.801 91 E CB -0.936 28.888 29.700 0.208 0.000 0.743 91 E HN 0.825 nan 8.360 nan 0.000 0.453 92 A N -0.316 122.595 122.820 0.151 0.000 1.930 92 A HA -0.151 4.168 4.320 -0.003 0.000 0.217 92 A C 2.582 180.173 177.584 0.011 0.000 1.175 92 A CA 1.392 53.515 52.037 0.143 0.000 0.627 92 A CB -0.913 18.276 19.000 0.316 0.000 0.815 92 A HN 0.500 nan 8.150 nan 0.000 0.443 93 C N -1.261 118.029 119.300 -0.016 0.000 2.453 93 C HA -0.023 4.436 4.460 -0.003 0.000 0.277 93 C C 2.764 177.743 174.990 -0.019 0.000 1.262 93 C CA 0.996 59.953 59.018 -0.101 0.000 1.718 93 C CB -1.163 26.259 27.740 -0.531 0.000 2.031 93 C HN 0.703 nan 8.230 nan 0.000 0.480 94 R N 1.000 121.468 120.500 -0.053 0.000 2.113 94 R HA -0.166 4.172 4.340 -0.003 0.000 0.244 94 R C 2.226 178.521 176.300 -0.010 0.000 1.142 94 R CA 2.221 58.327 56.100 0.009 0.000 0.953 94 R CB -0.868 29.441 30.300 0.014 0.000 0.860 94 R HN 0.590 nan 8.270 nan 0.000 0.438 95 G N 0.072 108.694 108.800 -0.296 0.000 2.440 95 G HA2 -0.232 3.726 3.960 -0.003 0.000 0.218 95 G HA3 -0.232 3.726 3.960 -0.003 0.000 0.218 95 G C 1.468 175.988 174.900 -0.632 0.000 1.154 95 G CA 0.974 45.361 45.100 -1.190 0.000 0.767 95 G HN 0.261 nan 8.290 nan 0.000 0.552 96 V N 1.022 120.785 119.914 -0.251 0.000 2.332 96 V HA -0.158 3.961 4.120 -0.003 0.000 0.248 96 V C 2.913 179.042 176.094 0.059 0.000 1.055 96 V CA 1.554 63.862 62.300 0.013 0.000 1.038 96 V CB -0.427 31.535 31.823 0.232 0.000 0.651 96 V HN 0.362 nan 8.190 nan 0.000 0.450 97 L N -0.563 120.733 121.223 0.122 0.000 2.056 97 L HA -0.144 4.195 4.340 -0.003 0.000 0.207 97 L C 2.643 179.552 176.870 0.066 0.000 1.078 97 L CA 1.860 56.770 54.840 0.118 0.000 0.749 97 L CB -1.153 41.003 42.059 0.161 0.000 0.901 97 L HN 0.321 nan 8.230 nan 0.000 0.433 98 T N -0.765 113.842 114.554 0.088 0.000 2.720 98 T HA -0.211 4.137 4.350 -0.003 0.000 0.268 98 T C 2.059 176.788 174.700 0.048 0.000 1.037 98 T CA 1.597 63.773 62.100 0.127 0.000 1.144 98 T CB -0.365 68.667 68.868 0.273 0.000 0.864 98 T HN 0.392 nan 8.240 nan 0.000 0.444 99 C N 0.812 120.126 119.300 0.023 0.000 2.453 99 C HA 0.079 4.537 4.460 -0.003 0.000 0.277 99 C C 2.699 177.670 174.990 -0.032 0.000 1.262 99 C CA 0.265 59.290 59.018 0.011 0.000 1.718 99 C CB -1.379 26.396 27.740 0.058 0.000 2.031 99 C HN 0.520 nan 8.230 nan 0.000 0.480 100 L N 0.385 121.565 121.223 -0.070 0.000 2.012 100 L HA -0.254 4.084 4.340 -0.003 0.000 0.210 100 L C 2.815 179.580 176.870 -0.175 0.000 1.073 100 L CA 1.753 56.476 54.840 -0.196 0.000 0.748 100 L CB -0.865 40.977 42.059 -0.360 0.000 0.891 100 L HN 0.475 nan 8.230 nan 0.000 0.431 101 Q N 0.006 119.756 119.800 -0.084 0.000 2.084 101 Q HA -0.185 4.153 4.340 -0.003 0.000 0.202 101 Q C 2.154 178.141 176.000 -0.022 0.000 0.978 101 Q CA 1.735 57.517 55.803 -0.034 0.000 0.844 101 Q CB -0.242 28.513 28.738 0.029 0.000 0.898 101 Q HN 0.560 nan 8.270 nan 0.000 0.426 102 G N 0.591 109.387 108.800 -0.007 0.000 2.448 102 G HA2 -0.186 3.772 3.960 -0.003 0.000 0.219 102 G HA3 -0.186 3.772 3.960 -0.003 0.000 0.219 102 G C 1.240 176.118 174.900 -0.036 0.000 1.127 102 G CA 0.376 45.485 45.100 0.015 0.000 0.766 102 G HN 0.311 nan 8.290 nan 0.000 0.552 103 L N 0.104 121.252 121.223 -0.124 0.000 2.599 103 L HA 0.249 4.588 4.340 -0.003 0.000 0.230 103 L C 2.038 178.757 176.870 -0.252 0.000 1.141 103 L CA 0.493 55.189 54.840 -0.240 0.000 0.877 103 L CB 0.109 41.876 42.059 -0.488 0.000 1.009 103 L HN 0.372 nan 8.230 nan 0.000 0.447 104 G N 0.102 108.812 108.800 -0.150 0.000 2.157 104 G HA2 -0.249 3.709 3.960 -0.003 0.000 0.248 104 G HA3 -0.249 3.709 3.960 -0.003 0.000 0.248 104 G C 0.122 174.958 174.900 -0.108 0.000 0.979 104 G CA -0.233 44.812 45.100 -0.093 0.000 0.650 104 G HN 0.198 nan 8.290 nan 0.000 0.529 105 L N 0.312 121.423 121.223 -0.188 0.000 2.399 105 L HA 0.616 4.954 4.340 -0.003 0.000 0.265 105 L C 0.068 176.893 176.870 -0.074 0.000 1.089 105 L CA -0.826 53.932 54.840 -0.136 0.000 0.802 105 L CB 1.056 42.938 42.059 -0.294 0.000 1.180 105 L HN 0.090 nan 8.230 nan 0.000 0.454 106 D N 1.400 121.841 120.400 0.067 0.000 2.460 106 D HA 0.271 4.909 4.640 -0.003 0.000 0.232 106 D C -1.877 174.534 176.300 0.185 0.000 1.079 106 D CA -2.083 51.979 54.000 0.104 0.000 0.864 106 D CB 1.603 42.479 40.800 0.126 0.000 1.048 106 D HN 0.092 nan 8.370 nan 0.000 0.523 107 P HA -0.125 nan 4.420 nan 0.000 0.218 107 P C 1.038 178.491 177.300 0.255 0.000 1.146 107 P CA 1.004 64.225 63.100 0.201 0.000 0.813 107 P CB 0.260 32.036 31.700 0.127 0.000 0.778 108 A N -0.306 122.620 122.820 0.177 0.000 1.978 108 A HA -0.200 4.118 4.320 -0.003 0.000 0.220 108 A C 2.203 179.881 177.584 0.158 0.000 1.170 108 A CA 2.394 54.516 52.037 0.142 0.000 0.636 108 A CB -1.847 17.212 19.000 0.099 0.000 0.810 108 A HN 0.367 nan 8.150 nan 0.000 0.448 109 T N -3.836 110.833 114.554 0.190 0.000 3.023 109 T HA 0.010 4.358 4.350 -0.003 0.000 0.266 109 T C 0.925 175.721 174.700 0.161 0.000 1.093 109 T CA 0.602 62.788 62.100 0.143 0.000 1.129 109 T CB -0.385 68.547 68.868 0.106 0.000 0.899 109 T HN 0.588 nan 8.240 nan 0.000 0.491 110 R N 0.996 121.685 120.500 0.315 0.000 3.627 110 R HA -0.132 4.207 4.340 -0.003 0.000 0.281 110 R C -0.805 175.570 176.300 0.125 0.000 1.140 110 R CA 0.812 57.188 56.100 0.460 0.000 0.761 110 R CB -2.164 28.375 30.300 0.398 0.000 1.181 110 R HN 0.419 nan 8.270 nan 0.000 0.472 111 D N 0.927 121.123 120.400 -0.340 0.000 2.563 111 D HA 0.076 4.714 4.640 -0.003 0.000 0.222 111 D C 1.043 176.647 176.300 -1.160 0.000 1.145 111 D CA -0.273 53.377 54.000 -0.583 0.000 1.001 111 D CB 0.633 41.194 40.800 -0.399 0.000 1.049 111 D HN 0.059 nan 8.370 nan 0.000 0.515 112 L N 3.082 123.775 121.223 -0.883 0.000 2.081 112 L HA -0.205 4.133 4.340 -0.003 0.000 0.212 112 L C 2.055 178.633 176.870 -0.486 0.000 1.080 112 L CA 1.896 56.235 54.840 -0.835 0.000 0.754 112 L CB -0.431 41.082 42.059 -0.910 0.000 0.893 112 L HN 0.311 nan 8.230 nan 0.000 0.433 113 Q N -1.023 118.564 119.800 -0.355 0.000 2.119 113 Q HA -0.112 4.226 4.340 -0.003 0.000 0.201 113 Q C 2.110 178.020 176.000 -0.151 0.000 0.972 113 Q CA 2.076 57.762 55.803 -0.195 0.000 0.847 113 Q CB -0.460 28.196 28.738 -0.138 0.000 0.903 113 Q HN 0.398 nan 8.270 nan 0.000 0.433 114 V N 0.287 120.062 119.914 -0.232 0.000 2.427 114 V HA -0.241 3.877 4.120 -0.003 0.000 0.248 114 V C 1.810 177.923 176.094 0.032 0.000 1.051 114 V CA 1.705 63.935 62.300 -0.117 0.000 1.048 114 V CB -0.778 30.961 31.823 -0.139 0.000 0.666 114 V HN 0.348 nan 8.190 nan 0.000 0.456 115 Y N 0.941 121.236 120.300 -0.009 0.000 2.128 115 Y HA -0.195 4.354 4.550 -0.003 0.000 0.284 115 Y C 2.624 178.657 175.900 0.223 0.000 1.154 115 Y CA 1.064 59.199 58.100 0.058 0.000 1.149 115 Y CB -1.123 37.330 38.460 -0.011 0.000 0.976 115 Y HN 0.182 nan 8.280 nan 0.000 0.505 116 R N 0.313 120.974 120.500 0.269 0.000 2.105 116 R HA -0.172 4.166 4.340 -0.003 0.000 0.239 116 R C 2.062 178.517 176.300 0.257 0.000 1.135 116 R CA 1.599 57.854 56.100 0.259 0.000 0.967 116 R CB -0.347 29.986 30.300 0.056 0.000 0.861 116 R HN 0.500 nan 8.270 nan 0.000 0.442 117 E N -0.369 119.926 120.200 0.159 0.000 2.153 117 E HA -0.252 4.097 4.350 -0.003 0.000 0.194 117 E C 1.597 178.269 176.600 0.120 0.000 0.988 117 E CA 1.188 57.654 56.400 0.110 0.000 0.811 117 E CB -0.192 29.545 29.700 0.062 0.000 0.746 117 E HN 0.395 nan 8.360 nan 0.000 0.466 118 Y N 0.376 120.677 120.300 0.003 0.000 2.165 118 Y HA -0.277 4.271 4.550 -0.003 0.000 0.286 118 Y C 1.664 177.460 175.900 -0.172 0.000 1.155 118 Y CA 1.702 59.705 58.100 -0.160 0.000 1.164 118 Y CB -0.231 38.013 38.460 -0.361 0.000 0.978 118 Y HN -0.047 nan 8.280 nan 0.000 0.513 119 F N -0.419 119.671 119.950 0.234 0.000 2.367 119 F HA 0.087 4.612 4.527 -0.003 0.000 0.298 119 F C 2.495 178.362 175.800 0.113 0.000 1.094 119 F CA 0.766 58.906 58.000 0.233 0.000 1.409 119 F CB -0.882 38.254 39.000 0.227 0.000 1.064 119 F HN 0.111 nan 8.300 nan 0.000 0.528 120 A N 0.078 123.015 122.820 0.195 0.000 2.121 120 A HA -0.143 4.175 4.320 -0.003 0.000 0.218 120 A C 2.072 179.698 177.584 0.070 0.000 1.154 120 A CA 1.172 53.270 52.037 0.101 0.000 0.679 120 A CB -0.571 18.465 19.000 0.060 0.000 0.795 120 A HN 0.327 nan 8.150 nan 0.000 0.458 121 K N -0.284 120.124 120.400 0.013 0.000 2.366 121 K HA 0.029 4.347 4.320 -0.003 0.000 0.198 121 K C 0.020 176.607 176.600 -0.023 0.000 1.044 121 K CA 0.608 56.872 56.287 -0.038 0.000 0.973 121 K CB 0.113 32.536 32.500 -0.128 0.000 0.767 121 K HN 0.416 nan 8.250 nan 0.000 0.475 122 K N 0.734 121.165 120.400 0.053 0.000 2.281 122 K HA 0.179 4.497 4.320 -0.003 0.000 0.242 122 K C -0.033 176.662 176.600 0.159 0.000 0.971 122 K CA -0.655 55.654 56.287 0.036 0.000 0.834 122 K CB 1.822 34.285 32.500 -0.063 0.000 1.181 122 K HN -0.060 nan 8.250 nan 0.000 0.435 123 T N -2.027 112.544 114.554 0.029 0.000 2.847 123 T HA 0.109 4.457 4.350 -0.003 0.000 0.279 123 T C 1.120 175.697 174.700 -0.204 0.000 0.984 123 T CA -0.631 61.493 62.100 0.039 0.000 0.988 123 T CB 1.245 70.113 68.868 -0.001 0.000 1.040 123 T HN 0.403 nan 8.240 nan 0.000 0.528 124 S N 0.722 116.323 115.700 -0.164 0.000 2.370 124 S HA -0.124 4.344 4.470 -0.003 0.000 0.226 124 S C 1.915 176.271 174.600 -0.407 0.000 1.033 124 S CA 1.526 59.425 58.200 -0.501 0.000 1.011 124 S CB -0.530 62.593 63.200 -0.128 0.000 0.852 124 S HN 0.834 nan 8.310 nan 0.000 0.457 125 E N 1.292 121.366 120.200 -0.211 0.000 2.072 125 E HA -0.097 4.252 4.350 -0.003 0.000 0.191 125 E C 2.098 178.607 176.600 -0.151 0.000 0.985 125 E CA 1.031 57.342 56.400 -0.148 0.000 0.801 125 E CB -0.186 29.460 29.700 -0.089 0.000 0.750 125 E HN 0.582 nan 8.360 nan 0.000 0.452 126 E N 0.122 120.222 120.200 -0.167 0.000 2.051 126 E HA -0.243 4.105 4.350 -0.003 0.000 0.192 126 E C 2.078 178.570 176.600 -0.180 0.000 0.991 126 E CA 1.153 57.466 56.400 -0.146 0.000 0.799 126 E CB -0.042 29.578 29.700 -0.134 0.000 0.748 126 E HN 0.068 nan 8.360 nan 0.000 0.449 127 Q N 0.683 120.288 119.800 -0.325 0.000 2.167 127 Q HA -0.111 4.227 4.340 -0.003 0.000 0.202 127 Q C 2.018 177.898 176.000 -0.199 0.000 0.970 127 Q CA 1.001 56.611 55.803 -0.322 0.000 0.855 127 Q CB -0.047 28.252 28.738 -0.730 0.000 0.911 127 Q HN 0.103 nan 8.270 nan 0.000 0.438 128 V N 1.005 120.793 119.914 -0.210 0.000 2.295 128 V HA -0.264 3.854 4.120 -0.003 0.000 0.246 128 V C 1.671 177.750 176.094 -0.024 0.000 1.049 128 V CA 2.129 64.388 62.300 -0.067 0.000 1.024 128 V CB -0.624 31.191 31.823 -0.013 0.000 0.648 128 V HN 0.406 nan 8.190 nan 0.000 0.447 129 D N -0.091 120.284 120.400 -0.041 0.000 2.104 129 D HA -0.152 4.486 4.640 -0.003 0.000 0.194 129 D C 2.283 178.574 176.300 -0.014 0.000 0.994 129 D CA 2.017 56.004 54.000 -0.021 0.000 0.830 129 D CB -0.557 40.226 40.800 -0.028 0.000 0.959 129 D HN 0.397 nan 8.370 nan 0.000 0.452 130 T N 0.668 115.211 114.554 -0.019 0.000 2.684 130 T HA -0.104 4.245 4.350 -0.003 0.000 0.267 130 T C 2.254 176.967 174.700 0.022 0.000 1.036 130 T CA 1.031 63.137 62.100 0.011 0.000 1.148 130 T CB -0.392 68.497 68.868 0.035 0.000 0.863 130 T HN -0.027 nan 8.240 nan 0.000 0.436 131 V N 1.380 121.306 119.914 0.020 0.000 2.358 131 V HA -0.048 4.070 4.120 -0.003 0.000 0.246 131 V C 2.495 178.596 176.094 0.012 0.000 1.047 131 V CA 1.247 63.565 62.300 0.030 0.000 1.035 131 V CB -0.650 31.200 31.823 0.046 0.000 0.658 131 V HN 0.433 nan 8.190 nan 0.000 0.452 132 L N -0.385 120.836 121.223 -0.003 0.000 2.083 132 L HA -0.234 4.104 4.340 -0.003 0.000 0.209 132 L C 2.610 179.466 176.870 -0.023 0.000 1.083 132 L CA 1.803 56.625 54.840 -0.029 0.000 0.752 132 L CB -0.546 41.485 42.059 -0.047 0.000 0.899 132 L HN 0.424 nan 8.230 nan 0.000 0.433 133 Q N 0.486 120.282 119.800 -0.006 0.000 2.020 133 Q HA -0.205 4.134 4.340 -0.003 0.000 0.202 133 Q C 2.385 178.396 176.000 0.019 0.000 0.982 133 Q CA 1.556 57.360 55.803 0.001 0.000 0.838 133 Q CB -0.038 28.704 28.738 0.006 0.000 0.899 133 Q HN 0.471 nan 8.270 nan 0.000 0.423 134 L N -0.119 121.125 121.223 0.036 0.000 2.083 134 L HA -0.115 4.223 4.340 -0.003 0.000 0.209 134 L C 2.327 179.273 176.870 0.126 0.000 1.083 134 L CA 0.979 55.863 54.840 0.073 0.000 0.752 134 L CB -0.402 41.691 42.059 0.057 0.000 0.899 134 L HN 0.260 nan 8.230 nan 0.000 0.433 135 A N -1.077 121.786 122.820 0.072 0.000 2.178 135 A HA -0.062 4.256 4.320 -0.003 0.000 0.211 135 A C 0.954 178.561 177.584 0.038 0.000 1.157 135 A CA 0.307 52.406 52.037 0.104 0.000 0.780 135 A CB -0.315 18.723 19.000 0.064 0.000 0.828 135 A HN 0.536 nan 8.150 nan 0.000 0.476 136 N N -0.902 117.790 118.700 -0.012 0.000 2.727 136 N HA -0.137 4.602 4.740 -0.003 0.000 0.251 136 N C -0.963 174.438 175.510 -0.182 0.000 1.040 136 N CA 0.923 53.924 53.050 -0.081 0.000 0.712 136 N CB -1.602 36.836 38.487 -0.082 0.000 0.912 136 N HN 0.167 nan 8.380 nan 0.000 0.545 137 V N 1.210 121.018 119.914 -0.177 0.000 2.357 137 V HA 0.324 4.442 4.120 -0.003 0.000 0.284 137 V C 1.448 177.451 176.094 -0.151 0.000 1.018 137 V CA 0.129 62.283 62.300 -0.243 0.000 0.841 137 V CB 1.522 33.196 31.823 -0.247 0.000 0.991 137 V HN 0.500 nan 8.190 nan 0.000 0.437 138 S N 2.093 117.723 115.700 -0.118 0.000 2.439 138 S HA 0.157 4.625 4.470 -0.003 0.000 0.224 138 S C 0.353 174.949 174.600 -0.007 0.000 1.029 138 S CA 0.185 58.362 58.200 -0.039 0.000 0.946 138 S CB 0.243 63.439 63.200 -0.006 0.000 0.797 138 S HN 0.721 nan 8.310 nan 0.000 0.504 139 D N 0.539 120.931 120.400 -0.013 0.000 2.990 139 D HA 0.474 5.112 4.640 -0.003 0.000 0.227 139 D C -1.723 174.560 176.300 -0.029 0.000 1.249 139 D CA -0.322 53.734 54.000 0.093 0.000 0.891 139 D CB 2.671 43.689 40.800 0.364 0.000 1.647 139 D HN 0.044 nan 8.370 nan 0.000 0.530 140 V N 2.214 122.047 119.914 -0.135 0.000 2.448 140 V HA 0.345 4.464 4.120 -0.003 0.000 0.295 140 V C 0.473 176.560 176.094 -0.012 0.000 1.025 140 V CA -0.622 61.557 62.300 -0.200 0.000 0.859 140 V CB 1.949 33.443 31.823 -0.548 0.000 0.988 140 V HN 0.320 nan 8.190 nan 0.000 0.431 144 N N 2.295 121.101 118.700 0.176 0.000 2.446 144 N HA 0.480 5.218 4.740 -0.003 0.000 0.265 144 N C -1.386 174.219 175.510 0.158 0.000 0.975 144 N CA -0.800 52.437 53.050 0.311 0.000 0.928 144 N CB 1.209 39.878 38.487 0.305 0.000 1.160 144 N HN 0.416 nan 8.380 nan 0.000 0.495 145 D N 2.820 123.352 120.400 0.219 0.000 2.441 145 D HA 0.268 4.906 4.640 -0.003 0.000 0.231 145 D C -1.963 174.337 176.300 0.000 0.000 1.073 145 D CA -2.410 51.681 54.000 0.152 0.000 0.850 145 D CB 1.702 42.661 40.800 0.265 0.000 1.062 145 D HN 0.239 nan 8.370 nan 0.000 0.524 146 P HA -0.013 nan 4.420 nan 0.000 0.225 146 P C 0.846 177.958 177.300 -0.313 0.000 1.148 146 P CA 0.710 63.373 63.100 -0.729 0.000 0.779 146 P CB 0.019 30.781 31.700 -1.564 0.000 0.780 147 F N -1.132 118.898 119.950 0.132 0.000 2.743 147 F HA 0.059 4.585 4.527 -0.003 0.000 0.297 147 F C 1.037 176.964 175.800 0.212 0.000 1.131 147 F CA 0.166 58.347 58.000 0.302 0.000 1.426 147 F CB -0.364 38.782 39.000 0.244 0.000 1.116 147 F HN -0.158 nan 8.300 nan 0.000 0.583 148 D N 0.566 121.141 120.400 0.292 0.000 2.365 148 D HA 0.016 4.654 4.640 -0.003 0.000 0.237 148 D C 0.740 177.132 176.300 0.154 0.000 1.190 148 D CA 0.033 54.159 54.000 0.210 0.000 0.867 148 D CB 0.515 41.431 40.800 0.194 0.000 1.050 148 D HN -0.009 nan 8.370 nan 0.000 0.491 149 D N 2.745 123.234 120.400 0.149 0.000 2.182 149 D HA -0.160 4.478 4.640 -0.003 0.000 0.201 149 D C 1.253 177.587 176.300 0.057 0.000 0.986 149 D CA 0.773 54.843 54.000 0.116 0.000 0.847 149 D CB 0.178 41.047 40.800 0.116 0.000 0.942 149 D HN 0.466 nan 8.370 nan 0.000 0.467 150 N N 0.558 119.279 118.700 0.036 0.000 2.309 150 N HA -0.138 4.600 4.740 -0.003 0.000 0.182 150 N C 1.612 177.074 175.510 -0.081 0.000 1.018 150 N CA 0.545 53.583 53.050 -0.021 0.000 0.876 150 N CB 0.072 38.547 38.487 -0.021 0.000 0.972 150 N HN 0.471 nan 8.380 nan 0.000 0.434 151 E N 1.072 121.243 120.200 -0.047 0.000 2.127 151 E HA -0.002 4.346 4.350 -0.003 0.000 0.191 151 E C 1.979 178.596 176.600 0.029 0.000 0.964 151 E CA -0.118 56.238 56.400 -0.072 0.000 0.832 151 E CB 0.264 29.986 29.700 0.037 0.000 0.790 151 E HN 0.116 nan 8.360 nan 0.000 0.465 152 R N 0.776 121.344 120.500 0.114 0.000 2.119 152 R HA -0.211 4.127 4.340 -0.003 0.000 0.246 152 R C 2.401 178.772 176.300 0.119 0.000 1.146 152 R CA 1.665 57.870 56.100 0.175 0.000 0.962 152 R CB -0.454 29.908 30.300 0.104 0.000 0.863 152 R HN 0.259 nan 8.270 nan 0.000 0.442 153 I N 0.823 121.395 120.570 0.004 0.000 2.194 153 I HA -0.297 3.871 4.170 -0.003 0.000 0.246 153 I C 1.792 177.813 176.117 -0.159 0.000 1.093 153 I CA 1.842 63.108 61.300 -0.056 0.000 1.355 153 I CB -0.328 37.628 38.000 -0.075 0.000 1.046 153 I HN 0.126 nan 8.210 nan 0.000 0.413 154 S N -0.390 115.092 115.700 -0.363 0.000 2.368 154 S HA -0.193 4.275 4.470 -0.003 0.000 0.224 154 S C 1.619 175.869 174.600 -0.582 0.000 1.029 154 S CA 1.638 59.421 58.200 -0.695 0.000 0.988 154 S CB -0.666 61.632 63.200 -1.503 0.000 0.838 154 S HN 0.649 nan 8.310 nan 0.000 0.462 155 W N 1.842 122.988 121.300 -0.257 0.000 2.355 155 W HA 0.005 4.663 4.660 -0.004 0.000 0.309 155 W C 1.987 178.474 176.519 -0.054 0.000 1.206 155 W CA 0.390 57.709 57.345 -0.043 0.000 1.284 155 W CB -0.576 29.018 29.460 0.223 0.000 1.145 155 W HN 0.207 nan 8.180 nan 0.000 0.502 156 L N 0.059 121.384 121.223 0.169 0.000 2.201 156 L HA -0.164 4.174 4.340 -0.003 0.000 0.212 156 L C 1.918 178.782 176.870 -0.009 0.000 1.105 156 L CA 1.257 56.132 54.840 0.057 0.000 0.775 156 L CB -0.707 41.378 42.059 0.043 0.000 0.913 156 L HN 0.078 nan 8.230 nan 0.000 0.440 157 E N -0.113 120.056 120.200 -0.052 0.000 2.418 157 E HA -0.047 4.302 4.350 -0.003 0.000 0.197 157 E C 1.362 177.923 176.600 -0.066 0.000 1.026 157 E CA 0.518 56.874 56.400 -0.074 0.000 0.862 157 E CB 0.062 29.691 29.700 -0.119 0.000 0.799 157 E HN 0.563 nan 8.360 nan 0.000 0.518 158 G N 1.773 110.545 108.800 -0.046 0.000 2.141 158 G HA2 -0.284 3.674 3.960 -0.003 0.000 0.242 158 G HA3 -0.284 3.674 3.960 -0.003 0.000 0.242 158 G C -0.007 174.866 174.900 -0.045 0.000 0.982 158 G CA -0.123 44.965 45.100 -0.021 0.000 0.662 158 G HN 0.123 nan 8.290 nan 0.000 0.527 159 K N 0.329 120.647 120.400 -0.137 0.000 2.382 159 K HA 0.370 4.688 4.320 -0.003 0.000 0.275 159 K C 0.178 176.718 176.600 -0.100 0.000 1.009 159 K CA 0.196 56.381 56.287 -0.170 0.000 0.970 159 K CB 0.424 32.708 32.500 -0.360 0.000 0.934 159 K HN 0.196 nan 8.250 nan 0.000 0.479 160 Q N 2.307 122.104 119.800 -0.005 0.000 2.342 160 Q HA 0.379 4.717 4.340 -0.003 0.000 0.267 160 Q C -2.373 173.658 176.000 0.052 0.000 1.038 160 Q CA -2.306 53.531 55.803 0.057 0.000 0.832 160 Q CB 1.498 30.272 28.738 0.061 0.000 1.323 160 Q HN 0.423 nan 8.270 nan 0.000 0.448 161 P HA -0.013 nan 4.420 nan 0.000 0.272 161 P C -0.421 176.822 177.300 -0.095 0.000 1.223 161 P CA -0.232 62.778 63.100 -0.150 0.000 0.784 161 P CB 0.441 32.041 31.700 -0.167 0.000 0.923 162 D N 0.115 120.439 120.400 -0.127 0.000 2.361 162 D HA -0.049 4.590 4.640 -0.003 0.000 0.239 162 D C 0.998 177.243 176.300 -0.092 0.000 1.200 162 D CA -0.178 53.777 54.000 -0.075 0.000 0.915 162 D CB 0.247 41.013 40.800 -0.057 0.000 1.170 162 D HN 0.240 nan 8.370 nan 0.000 0.444 163 S N 1.031 116.596 115.700 -0.225 0.000 2.507 163 S HA -0.148 4.321 4.470 -0.003 0.000 0.235 163 S C 1.519 175.793 174.600 -0.543 0.000 0.988 163 S CA 0.345 58.302 58.200 -0.404 0.000 0.944 163 S CB -0.356 62.502 63.200 -0.571 0.000 0.762 163 S HN 0.566 nan 8.310 nan 0.000 0.526 164 R N -0.301 119.975 120.500 -0.373 0.000 2.299 164 R HA 0.279 4.617 4.340 -0.003 0.000 0.197 164 R C -0.738 175.302 176.300 -0.433 0.000 0.971 164 R CA 0.304 56.214 56.100 -0.316 0.000 1.030 164 R CB -0.037 30.109 30.300 -0.257 0.000 0.932 164 R HN 0.394 nan 8.270 nan 0.000 0.477 165 F N 0.371 120.108 119.950 -0.355 0.000 2.467 165 F HA 0.351 4.876 4.527 -0.003 0.000 0.336 165 F C 0.463 176.033 175.800 -0.383 0.000 1.123 165 F CA -0.877 56.966 58.000 -0.262 0.000 0.964 165 F CB 1.229 40.085 39.000 -0.240 0.000 1.136 165 F HN -0.083 nan 8.300 nan 0.000 0.447 166 H N 1.505 120.672 119.070 0.162 0.000 2.524 166 H HA 0.692 5.246 4.556 -0.004 0.000 0.353 166 H C -0.510 174.894 175.328 0.126 0.000 1.136 166 H CA -1.026 55.127 56.048 0.176 0.000 1.193 166 H CB 1.995 31.913 29.762 0.261 0.000 1.558 166 H HN 0.732 nan 8.280 nan 0.000 0.515 167 A N 1.612 124.583 122.820 0.252 0.000 2.340 167 A HA 0.659 4.977 4.320 -0.003 0.000 0.268 167 A C -0.260 177.311 177.584 -0.022 0.000 1.100 167 A CA -0.143 51.998 52.037 0.174 0.000 0.803 167 A CB 0.341 19.471 19.000 0.217 0.000 1.043 167 A HN 0.777 nan 8.150 nan 0.000 0.488 168 A N 1.503 124.253 122.820 -0.117 0.000 2.408 168 A HA 0.560 4.879 4.320 -0.003 0.000 0.295 168 A C -1.043 176.457 177.584 -0.141 0.000 1.040 168 A CA -0.495 51.344 52.037 -0.329 0.000 0.707 168 A CB 0.940 19.491 19.000 -0.749 0.000 1.235 168 A HN 1.416 nan 8.150 nan 0.000 0.418 169 L N 2.621 123.782 121.223 -0.104 0.000 2.325 169 L HA 0.398 4.736 4.340 -0.003 0.000 0.284 169 L C 0.668 177.569 176.870 0.052 0.000 1.089 169 L CA 0.143 54.951 54.840 -0.052 0.000 0.836 169 L CB 0.253 42.271 42.059 -0.069 0.000 1.184 169 L HN 0.724 nan 8.230 nan 0.000 0.444 170 R N 4.983 125.535 120.500 0.086 0.000 2.298 170 R HA 0.308 4.646 4.340 -0.003 0.000 0.310 170 R C -0.132 176.285 176.300 0.195 0.000 1.068 170 R CA -0.221 55.976 56.100 0.162 0.000 0.957 170 R CB 0.501 30.916 30.300 0.193 0.000 1.003 170 R HN 0.884 nan 8.270 nan 0.000 0.454 171 L N 3.683 125.029 121.223 0.206 0.000 3.016 171 L HA 0.145 4.484 4.340 -0.003 0.000 0.267 171 L C 0.503 177.468 176.870 0.158 0.000 1.182 171 L CA -0.223 54.755 54.840 0.229 0.000 0.997 171 L CB 0.562 42.757 42.059 0.227 0.000 1.354 171 L HN 0.653 nan 8.230 nan 0.000 0.569 172 D N 1.297 121.774 120.400 0.127 0.000 2.133 172 D HA -0.178 4.461 4.640 -0.003 0.000 0.195 172 D C -0.781 175.505 176.300 -0.022 0.000 0.997 172 D CA 1.523 55.568 54.000 0.075 0.000 0.840 172 D CB -1.069 39.789 40.800 0.096 0.000 0.947 172 D HN 0.252 nan 8.370 nan 0.000 0.452 173 P HA -0.076 nan 4.420 nan 0.000 0.217 173 P C 1.626 178.727 177.300 -0.332 0.000 1.150 173 P CA 0.580 63.437 63.100 -0.404 0.000 0.832 173 P CB 0.067 31.153 31.700 -1.023 0.000 0.787 174 L N -1.156 119.937 121.223 -0.217 0.000 2.027 174 L HA -0.077 4.261 4.340 -0.003 0.000 0.206 174 L C 2.118 179.034 176.870 0.077 0.000 1.074 174 L CA 1.833 56.684 54.840 0.017 0.000 0.745 174 L CB -1.085 41.078 42.059 0.175 0.000 0.898 174 L HN -0.144 nan 8.230 nan 0.000 0.433 175 L N -0.722 120.538 121.223 0.062 0.000 2.209 175 L HA -0.017 4.321 4.340 -0.003 0.000 0.207 175 L C 1.687 178.595 176.870 0.064 0.000 1.094 175 L CA 0.586 55.462 54.840 0.060 0.000 0.790 175 L CB -0.470 41.651 42.059 0.104 0.000 0.932 175 L HN 0.343 nan 8.230 nan 0.000 0.447 176 N N -0.205 118.530 118.700 0.058 0.000 2.368 176 N HA -0.002 4.736 4.740 -0.003 0.000 0.178 176 N C 0.255 175.794 175.510 0.048 0.000 1.076 176 N CA 0.516 53.604 53.050 0.063 0.000 0.889 176 N CB 0.539 39.065 38.487 0.065 0.000 1.040 176 N HN 0.347 nan 8.380 nan 0.000 0.463 177 E N -0.674 119.541 120.200 0.024 0.000 3.428 177 E HA 0.078 4.426 4.350 -0.003 0.000 0.191 177 E C -0.120 176.486 176.600 0.010 0.000 0.980 177 E CA -0.244 56.159 56.400 0.004 0.000 1.305 177 E CB 0.192 29.864 29.700 -0.046 0.000 1.105 177 E HN 0.118 nan 8.360 nan 0.000 0.455 178 Y N 1.770 122.029 120.300 -0.070 0.000 2.207 178 Y HA -0.262 4.286 4.550 -0.003 0.000 0.287 178 Y C 2.139 178.005 175.900 -0.056 0.000 1.156 178 Y CA 1.979 60.035 58.100 -0.073 0.000 1.182 178 Y CB 0.265 38.681 38.460 -0.072 0.000 0.979 178 Y HN 0.107 nan 8.280 nan 0.000 0.521 179 E N -0.351 119.801 120.200 -0.081 0.000 2.110 179 E HA -0.178 4.170 4.350 -0.003 0.000 0.193 179 E C 2.270 178.820 176.600 -0.083 0.000 0.988 179 E CA 1.707 58.031 56.400 -0.127 0.000 0.804 179 E CB -0.187 29.517 29.700 0.006 0.000 0.745 179 E HN 0.507 nan 8.360 nan 0.000 0.458 180 Q N -1.426 118.355 119.800 -0.032 0.000 2.137 180 Q HA -0.005 4.334 4.340 -0.003 0.000 0.198 180 Q C 2.408 178.415 176.000 0.012 0.000 0.960 180 Q CA 1.497 57.326 55.803 0.042 0.000 0.847 180 Q CB -0.725 28.011 28.738 -0.003 0.000 0.915 180 Q HN 0.459 nan 8.270 nan 0.000 0.448 181 T N 0.963 115.436 114.554 -0.136 0.000 2.915 181 T HA -0.065 4.283 4.350 -0.003 0.000 0.269 181 T C 1.706 176.261 174.700 -0.241 0.000 1.071 181 T CA 1.026 63.022 62.100 -0.173 0.000 1.132 181 T CB -0.180 68.552 68.868 -0.227 0.000 0.878 181 T HN 0.348 nan 8.240 nan 0.000 0.479 182 K N 0.417 120.529 120.400 -0.479 0.000 2.097 182 K HA -0.249 4.070 4.320 -0.003 0.000 0.214 182 K C 2.045 178.373 176.600 -0.453 0.000 1.052 182 K CA 2.034 57.950 56.287 -0.618 0.000 0.932 182 K CB -0.246 31.707 32.500 -0.913 0.000 0.716 182 K HN 0.576 nan 8.250 nan 0.000 0.455 183 H N -1.093 117.863 119.070 -0.190 0.000 2.423 183 H HA -0.031 4.523 4.556 -0.003 0.000 0.297 183 H C 2.102 177.309 175.328 -0.203 0.000 1.075 183 H CA 1.366 57.324 56.048 -0.151 0.000 1.342 183 H CB 0.044 29.731 29.762 -0.124 0.000 1.395 183 H HN 0.102 nan 8.280 nan 0.000 0.530 184 R N 0.672 121.060 120.500 -0.188 0.000 2.090 184 R HA -0.022 4.316 4.340 -0.003 0.000 0.228 184 R C 1.869 177.744 176.300 -0.709 0.000 1.110 184 R CA 0.632 56.429 56.100 -0.504 0.000 0.973 184 R CB -0.160 29.818 30.300 -0.536 0.000 0.869 184 R HN 0.258 nan 8.270 nan 0.000 0.440 185 L N 0.084 121.096 121.223 -0.352 0.000 2.042 185 L HA -0.223 4.115 4.340 -0.003 0.000 0.210 185 L C 2.591 179.553 176.870 0.153 0.000 1.076 185 L CA 1.655 56.501 54.840 0.009 0.000 0.749 185 L CB -0.410 41.675 42.059 0.042 0.000 0.893 185 L HN 0.229 nan 8.230 nan 0.000 0.432 186 R N -0.175 120.328 120.500 0.005 0.000 2.073 186 R HA -0.158 4.181 4.340 -0.003 0.000 0.234 186 R C 1.972 178.289 176.300 0.029 0.000 1.134 186 R CA 1.522 57.642 56.100 0.034 0.000 0.952 186 R CB -0.371 29.926 30.300 -0.005 0.000 0.850 186 R HN 0.334 nan 8.270 nan 0.000 0.433 187 D N -0.461 119.910 120.400 -0.049 0.000 2.158 187 D HA -0.206 4.432 4.640 -0.003 0.000 0.197 187 D C 1.228 177.606 176.300 0.130 0.000 0.995 187 D CA 0.977 54.962 54.000 -0.025 0.000 0.846 187 D CB -0.096 40.614 40.800 -0.150 0.000 0.941 187 D HN 0.346 nan 8.370 nan 0.000 0.456 188 W N 0.115 121.480 121.300 0.109 0.000 3.256 188 W HA 0.347 5.006 4.660 -0.002 0.000 0.269 188 W C 1.454 177.878 176.519 -0.158 0.000 1.310 188 W CA 0.623 58.017 57.345 0.081 0.000 1.673 188 W CB -0.572 29.077 29.460 0.315 0.000 1.115 188 W HN 0.100 nan 8.180 nan 0.000 0.686 189 G N -0.314 108.521 108.800 0.059 0.000 2.157 189 G HA2 -0.318 3.640 3.960 -0.003 0.000 0.248 189 G HA3 -0.318 3.640 3.960 -0.003 0.000 0.248 189 G C -0.361 174.421 174.900 -0.197 0.000 0.979 189 G CA -0.347 44.690 45.100 -0.105 0.000 0.650 189 G HN 0.223 nan 8.290 nan 0.000 0.529 190 Y N 1.345 121.758 120.300 0.189 0.000 2.600 190 Y HA 0.438 4.987 4.550 -0.003 0.000 0.351 190 Y C 1.004 176.966 175.900 0.102 0.000 1.042 190 Y CA -0.769 57.432 58.100 0.168 0.000 1.333 190 Y CB 0.897 39.500 38.460 0.238 0.000 1.172 190 Y HN -0.098 nan 8.280 nan 0.000 0.517 191 K N 4.066 124.567 120.400 0.169 0.000 2.480 191 K HA 0.145 4.463 4.320 -0.003 0.000 0.241 191 K C -0.091 176.567 176.600 0.097 0.000 1.261 191 K CA -0.232 56.114 56.287 0.099 0.000 1.193 191 K CB -0.529 32.005 32.500 0.057 0.000 1.598 191 K HN 0.545 nan 8.250 nan 0.000 0.278 192 V N -0.448 119.538 119.914 0.119 0.000 2.843 192 V HA 0.140 4.258 4.120 -0.003 0.000 0.305 192 V C 0.450 176.585 176.094 0.069 0.000 1.065 192 V CA -0.732 61.638 62.300 0.116 0.000 1.116 192 V CB 0.489 32.435 31.823 0.205 0.000 0.968 192 V HN 0.304 nan 8.190 nan 0.000 0.487 193 N N 2.656 121.395 118.700 0.065 0.000 2.458 193 N HA 0.264 5.002 4.740 -0.003 0.000 0.271 193 N C 0.586 176.147 175.510 0.085 0.000 1.210 193 N CA -0.437 52.643 53.050 0.050 0.000 0.978 193 N CB 1.072 39.571 38.487 0.021 0.000 1.206 193 N HN 0.753 nan 8.380 nan 0.000 0.536 194 D N 0.251 120.691 120.400 0.066 0.000 2.144 194 D HA -0.078 4.560 4.640 -0.003 0.000 0.199 194 D C 0.017 176.394 176.300 0.129 0.000 0.984 194 D CA 1.452 55.499 54.000 0.080 0.000 0.834 194 D CB 0.240 41.075 40.800 0.057 0.000 0.955 194 D HN 0.453 nan 8.370 nan 0.000 0.465 195 E N -0.270 120.000 120.200 0.117 0.000 2.319 195 E HA 0.054 4.402 4.350 -0.003 0.000 0.268 195 E C -0.102 176.622 176.600 0.207 0.000 1.050 195 E CA -0.521 55.969 56.400 0.150 0.000 0.878 195 E CB 1.033 30.788 29.700 0.092 0.000 1.066 195 E HN 0.232 nan 8.360 nan 0.000 0.406 196 W N 5.421 126.754 121.300 0.055 0.000 2.430 196 W HA 0.022 4.679 4.660 -0.003 0.000 0.380 196 W C -0.650 175.889 176.519 0.034 0.000 1.045 196 W CA -0.221 57.151 57.345 0.045 0.000 1.547 196 W CB -0.225 29.248 29.460 0.022 0.000 1.554 196 W HN 0.513 nan 8.180 nan 0.000 0.378 197 N N 1.269 119.758 118.700 -0.351 0.000 3.283 197 N HA 0.282 5.020 4.740 -0.003 0.000 0.338 197 N C 0.930 176.214 175.510 -0.376 0.000 1.517 197 N CA 0.231 53.119 53.050 -0.269 0.000 0.733 197 N CB -0.218 38.206 38.487 -0.105 0.000 1.797 197 N HN 0.138 nan 8.380 nan 0.000 0.637 198 E N -0.460 119.614 120.200 -0.211 0.000 2.118 198 E HA -0.042 4.306 4.350 -0.003 0.000 0.195 198 E C 1.807 178.299 176.600 -0.180 0.000 0.992 198 E CA 1.894 58.187 56.400 -0.178 0.000 0.804 198 E CB -1.663 27.983 29.700 -0.090 0.000 0.741 198 E HN 0.742 nan 8.360 nan 0.000 0.458 199 G N 0.145 108.857 108.800 -0.146 0.000 2.422 199 G HA2 -0.177 3.781 3.960 -0.003 0.000 0.218 199 G HA3 -0.177 3.781 3.960 -0.003 0.000 0.218 199 G C 2.143 176.959 174.900 -0.140 0.000 1.146 199 G CA 1.375 46.413 45.100 -0.103 0.000 0.769 199 G HN 0.519 nan 8.290 nan 0.000 0.547 200 S N 0.400 115.936 115.700 -0.273 0.000 2.371 200 S HA 0.006 4.474 4.470 -0.003 0.000 0.224 200 S C 2.276 176.568 174.600 -0.513 0.000 1.029 200 S CA 0.683 58.675 58.200 -0.347 0.000 0.978 200 S CB -0.174 62.737 63.200 -0.482 0.000 0.833 200 S HN 0.375 nan 8.310 nan 0.000 0.466 201 I N 1.817 121.952 120.570 -0.726 0.000 2.163 201 I HA -0.273 3.895 4.170 -0.003 0.000 0.243 201 I C 2.856 178.902 176.117 -0.119 0.000 1.085 201 I CA 1.525 62.563 61.300 -0.435 0.000 1.347 201 I CB -0.428 37.363 38.000 -0.348 0.000 1.044 201 I HN 0.381 nan 8.210 nan 0.000 0.408 202 Q N 0.915 120.658 119.800 -0.095 0.000 2.050 202 Q HA -0.245 4.093 4.340 -0.003 0.000 0.202 202 Q C 1.986 178.029 176.000 0.071 0.000 0.980 202 Q CA 1.568 57.372 55.803 0.000 0.000 0.840 202 Q CB -0.011 28.725 28.738 -0.002 0.000 0.898 202 Q HN 0.441 nan 8.270 nan 0.000 0.424 203 E N 0.007 120.258 120.200 0.085 0.000 2.152 203 E HA -0.090 4.258 4.350 -0.003 0.000 0.192 203 E C 2.199 178.942 176.600 0.239 0.000 0.983 203 E CA 0.867 57.395 56.400 0.212 0.000 0.818 203 E CB -0.000 29.836 29.700 0.227 0.000 0.758 203 E HN 0.266 nan 8.360 nan 0.000 0.467 204 V N 1.634 121.659 119.914 0.185 0.000 2.358 204 V HA -0.235 3.883 4.120 -0.003 0.000 0.246 204 V C 2.296 178.527 176.094 0.227 0.000 1.047 204 V CA 1.618 64.057 62.300 0.230 0.000 1.035 204 V CB -0.373 31.628 31.823 0.296 0.000 0.658 204 V HN 0.193 nan 8.190 nan 0.000 0.452 205 K N -0.161 120.340 120.400 0.169 0.000 2.063 205 K HA -0.235 4.083 4.320 -0.003 0.000 0.208 205 K C 2.402 179.084 176.600 0.137 0.000 1.048 205 K CA 1.782 58.152 56.287 0.139 0.000 0.928 205 K CB -0.261 32.303 32.500 0.106 0.000 0.713 205 K HN 0.285 nan 8.250 nan 0.000 0.442 206 R N 0.278 120.880 120.500 0.171 0.000 2.091 206 R HA -0.176 4.162 4.340 -0.003 0.000 0.238 206 R C 2.191 178.606 176.300 0.193 0.000 1.136 206 R CA 1.511 57.734 56.100 0.205 0.000 0.959 206 R CB -0.333 30.149 30.300 0.303 0.000 0.856 206 R HN 0.176 nan 8.270 nan 0.000 0.437 207 F N 1.161 121.042 119.950 -0.114 0.000 2.069 207 F HA -0.217 4.309 4.527 -0.002 0.000 0.298 207 F C 1.685 177.475 175.800 -0.015 0.000 1.113 207 F CA 1.655 59.408 58.000 -0.411 0.000 1.214 207 F CB -0.404 38.205 39.000 -0.651 0.000 0.978 207 F HN -0.015 nan 8.300 nan 0.000 0.474 208 L N 0.109 121.299 121.223 -0.055 0.000 1.989 208 L HA -0.260 4.078 4.340 -0.003 0.000 0.211 208 L C 2.695 179.470 176.870 -0.158 0.000 1.071 208 L CA 2.145 56.912 54.840 -0.123 0.000 0.749 208 L CB -1.546 40.532 42.059 0.031 0.000 0.890 208 L HN 0.384 nan 8.230 nan 0.000 0.431 209 T N -3.979 110.521 114.554 -0.091 0.000 2.788 209 T HA -0.177 4.172 4.350 -0.003 0.000 0.268 209 T C 1.520 176.113 174.700 -0.179 0.000 1.044 209 T CA 1.274 63.299 62.100 -0.126 0.000 1.139 209 T CB -0.398 68.469 68.868 -0.003 0.000 0.867 209 T HN 0.192 nan 8.240 nan 0.000 0.454 210 D N 0.765 121.054 120.400 -0.186 0.000 2.104 210 D HA -0.072 4.566 4.640 -0.003 0.000 0.194 210 D C 1.581 177.565 176.300 -0.526 0.000 0.994 210 D CA 1.099 54.903 54.000 -0.326 0.000 0.830 210 D CB -0.473 40.132 40.800 -0.325 0.000 0.959 210 D HN 0.626 nan 8.370 nan 0.000 0.452 211 W N 0.780 121.833 121.300 -0.412 0.000 2.436 211 W HA 0.107 4.765 4.660 -0.003 0.000 0.284 211 W C 2.377 178.664 176.519 -0.386 0.000 1.225 211 W CA -0.026 57.038 57.345 -0.469 0.000 1.271 211 W CB -0.316 28.760 29.460 -0.641 0.000 1.114 211 W HN -0.078 nan 8.180 nan 0.000 0.559 212 I N 0.406 120.876 120.570 -0.167 0.000 2.163 212 I HA -0.328 3.840 4.170 -0.003 0.000 0.243 212 I C 2.117 178.118 176.117 -0.194 0.000 1.085 212 I CA 1.611 62.785 61.300 -0.211 0.000 1.347 212 I CB -0.616 37.171 38.000 -0.354 0.000 1.044 212 I HN 0.030 nan 8.210 nan 0.000 0.408 213 E N 0.209 120.281 120.200 -0.212 0.000 2.085 213 E HA -0.213 4.135 4.350 -0.003 0.000 0.194 213 E C 1.403 177.914 176.600 -0.149 0.000 0.994 213 E CA 0.683 56.986 56.400 -0.162 0.000 0.801 213 E CB -0.038 29.565 29.700 -0.161 0.000 0.743 213 E HN 0.217 nan 8.360 nan 0.000 0.453 217 P HA 0.103 nan 4.420 nan 0.000 0.271 217 P C 1.361 178.649 177.300 -0.020 0.000 1.216 217 P CA -0.435 62.642 63.100 -0.038 0.000 0.776 217 P CB 1.508 33.153 31.700 -0.092 0.000 0.881 218 V N 0.108 119.998 119.914 -0.039 0.000 2.719 218 V HA 0.035 4.153 4.120 -0.003 0.000 0.252 218 V C 0.597 176.706 176.094 0.024 0.000 1.065 218 V CA 1.027 63.331 62.300 0.006 0.000 1.086 218 V CB -1.797 30.072 31.823 0.077 0.000 0.700 218 V HN 0.666 nan 8.190 nan 0.000 0.467 222 V N 0.960 120.912 119.914 0.064 0.000 2.851 222 V HA 0.743 4.861 4.120 -0.003 0.000 0.307 222 V C -0.538 175.521 176.094 -0.058 0.000 1.129 222 V CA -0.194 62.142 62.300 0.060 0.000 0.932 222 V CB 2.404 34.307 31.823 0.132 0.000 1.024 222 V HN 1.301 nan 8.190 nan 0.000 0.426 223 S N 6.786 122.502 115.700 0.026 0.000 2.508 223 S HA 0.795 5.263 4.470 -0.003 0.000 0.284 223 S C -0.652 173.984 174.600 0.060 0.000 1.192 223 S CA -0.427 57.807 58.200 0.058 0.000 1.070 223 S CB 1.044 64.385 63.200 0.236 0.000 1.004 223 S HN 0.590 nan 8.310 nan 0.000 0.493 224 L N 4.059 125.302 121.223 0.032 0.000 2.371 224 L HA 0.601 4.940 4.340 -0.003 0.000 0.262 224 L C -2.350 174.575 176.870 0.092 0.000 1.006 224 L CA -2.419 52.415 54.840 -0.010 0.000 0.818 224 L CB 2.509 44.381 42.059 -0.311 0.000 1.354 224 L HN 0.395 nan 8.230 nan 0.000 0.415 225 P HA 0.264 nan 4.420 nan 0.000 0.278 225 P C -2.479 174.897 177.300 0.127 0.000 1.266 225 P CA -1.691 61.484 63.100 0.124 0.000 0.807 225 P CB 0.535 32.307 31.700 0.121 0.000 1.094 226 P HA -0.113 nan 4.420 nan 0.000 0.219 226 P C 1.232 178.582 177.300 0.082 0.000 1.146 226 P CA 1.937 65.069 63.100 0.055 0.000 0.808 226 P CB -0.691 31.003 31.700 -0.011 0.000 0.779 227 T N -4.863 109.745 114.554 0.089 0.000 3.194 227 T HA 0.035 4.384 4.350 -0.003 0.000 0.251 227 T C 0.356 175.121 174.700 0.108 0.000 1.132 227 T CA -0.486 61.659 62.100 0.074 0.000 1.028 227 T CB -1.264 67.635 68.868 0.052 0.000 0.976 227 T HN -0.128 nan 8.240 nan 0.000 0.535 228 F N 3.338 123.304 119.950 0.027 0.000 2.623 228 F HA 0.364 4.889 4.527 -0.003 0.000 0.383 228 F C -0.016 175.810 175.800 0.042 0.000 1.077 228 F CA -0.227 57.797 58.000 0.040 0.000 1.268 228 F CB 0.131 39.157 39.000 0.042 0.000 1.053 228 F HN 0.056 nan 8.300 nan 0.000 0.571 229 S N 6.314 121.457 115.700 -0.929 0.000 2.549 229 S HA 0.720 5.188 4.470 -0.003 0.000 0.280 229 S C -1.709 172.431 174.600 -0.767 0.000 1.109 229 S CA -0.570 57.207 58.200 -0.704 0.000 0.905 229 S CB 1.867 64.871 63.200 -0.327 0.000 1.081 229 S HN 0.576 nan 8.310 nan 0.000 0.477 230 F N 2.472 122.049 119.950 -0.623 0.000 2.635 230 F HA 0.531 5.057 4.527 -0.002 0.000 0.314 230 F C -2.883 172.667 175.800 -0.417 0.000 1.119 230 F CA -1.481 56.276 58.000 -0.406 0.000 1.000 230 F CB 1.414 40.272 39.000 -0.236 0.000 1.278 230 F HN 0.354 nan 8.300 nan 0.000 0.446 231 P HA 0.270 nan 4.420 nan 0.000 0.271 231 P C -1.622 175.270 177.300 -0.680 0.000 1.233 231 P CA -0.001 62.319 63.100 -1.301 0.000 0.789 231 P CB 0.724 31.887 31.700 -0.895 0.000 0.951 232 E N 0.074 119.939 120.200 -0.558 0.000 2.381 232 E HA 0.115 4.463 4.350 -0.003 0.000 0.286 232 E C -1.099 175.360 176.600 -0.236 0.000 0.960 232 E CA -0.442 55.771 56.400 -0.311 0.000 0.793 232 E CB 1.046 30.602 29.700 -0.241 0.000 1.225 232 E HN 0.201 nan 8.360 nan 0.000 0.420 233 E N 2.299 122.396 120.200 -0.173 0.000 1.892 233 E HA 0.196 4.545 4.350 -0.003 0.000 0.271 233 E C -0.856 175.674 176.600 -0.117 0.000 1.146 233 E CA 0.044 56.363 56.400 -0.135 0.000 1.096 233 E CB 0.452 30.095 29.700 -0.095 0.000 1.155 233 E HN 0.470 nan 8.360 nan 0.000 0.458 234 S N 0.440 116.056 115.700 -0.139 0.000 2.697 234 S HA 0.404 4.872 4.470 -0.003 0.000 0.289 234 S C 0.876 175.359 174.600 -0.195 0.000 1.149 234 S CA -0.847 57.284 58.200 -0.116 0.000 0.850 234 S CB 1.262 64.418 63.200 -0.073 0.000 1.151 234 S HN 0.060 nan 8.310 nan 0.000 0.491 235 N N 0.944 119.535 118.700 -0.181 0.000 2.120 235 N HA -0.100 4.638 4.740 -0.003 0.000 0.188 235 N C 1.746 177.044 175.510 -0.353 0.000 1.024 235 N CA 1.359 54.205 53.050 -0.340 0.000 0.852 235 N CB -0.628 37.775 38.487 -0.141 0.000 1.003 235 N HN 0.702 nan 8.380 nan 0.000 0.424 236 R N 0.451 120.867 120.500 -0.139 0.000 2.083 236 R HA -0.087 4.252 4.340 -0.003 0.000 0.237 236 R C 2.240 178.537 176.300 -0.004 0.000 1.137 236 R CA 1.820 57.900 56.100 -0.034 0.000 0.951 236 R CB -0.651 29.712 30.300 0.105 0.000 0.851 236 R HN 0.232 nan 8.270 nan 0.000 0.434 237 G N 0.140 108.931 108.800 -0.016 0.000 2.418 237 G HA2 -0.244 3.714 3.960 -0.003 0.000 0.217 237 G HA3 -0.244 3.714 3.960 -0.003 0.000 0.217 237 G C 1.379 176.258 174.900 -0.035 0.000 1.158 237 G CA 0.630 45.746 45.100 0.027 0.000 0.771 237 G HN 0.316 nan 8.290 nan 0.000 0.545 238 R N -0.245 120.109 120.500 -0.244 0.000 2.090 238 R HA 0.125 4.464 4.340 -0.003 0.000 0.228 238 R C 2.562 178.684 176.300 -0.298 0.000 1.110 238 R CA 0.854 56.747 56.100 -0.346 0.000 0.973 238 R CB -0.338 29.461 30.300 -0.836 0.000 0.869 238 R HN 0.375 nan 8.270 nan 0.000 0.440 239 I N 0.671 120.973 120.570 -0.446 0.000 2.252 239 I HA -0.264 3.904 4.170 -0.003 0.000 0.245 239 I C 2.214 178.311 176.117 -0.032 0.000 1.102 239 I CA 1.327 62.486 61.300 -0.236 0.000 1.385 239 I CB -0.194 37.621 38.000 -0.309 0.000 1.064 239 I HN 0.095 nan 8.210 nan 0.000 0.414 240 I N 0.199 120.765 120.570 -0.006 0.000 2.179 240 I HA -0.292 3.876 4.170 -0.003 0.000 0.242 240 I C 2.814 178.948 176.117 0.029 0.000 1.088 240 I CA 1.324 62.612 61.300 -0.021 0.000 1.357 240 I CB -0.377 37.672 38.000 0.083 0.000 1.051 240 I HN 0.168 nan 8.210 nan 0.000 0.409 241 R N 0.797 121.428 120.500 0.219 0.000 2.070 241 R HA -0.188 4.150 4.340 -0.003 0.000 0.233 241 R C 1.638 178.060 176.300 0.203 0.000 1.137 241 R CA 2.118 58.384 56.100 0.276 0.000 0.945 241 R CB -0.079 30.406 30.300 0.307 0.000 0.845 241 R HN 0.293 nan 8.270 nan 0.000 0.430 242 D N -1.251 119.282 120.400 0.222 0.000 2.305 242 D HA 0.007 4.646 4.640 -0.003 0.000 0.206 242 D C 1.459 177.879 176.300 0.199 0.000 0.974 242 D CA 0.625 54.778 54.000 0.255 0.000 0.871 242 D CB 0.289 41.345 40.800 0.427 0.000 0.947 242 D HN 0.304 nan 8.370 nan 0.000 0.516 243 C N -0.588 118.815 119.300 0.172 0.000 2.403 243 C HA 0.293 4.751 4.460 -0.003 0.000 0.380 243 C C 2.516 177.528 174.990 0.036 0.000 1.490 243 C CA -0.463 58.632 59.018 0.128 0.000 2.457 243 C CB -0.609 27.245 27.740 0.189 0.000 2.341 243 C HN 0.202 nan 8.230 nan 0.000 0.626 244 L N 1.055 122.252 121.223 -0.044 0.000 2.005 244 L HA -0.054 4.285 4.340 -0.003 0.000 0.207 244 L C 2.392 179.132 176.870 -0.217 0.000 1.072 244 L CA 1.703 56.438 54.840 -0.174 0.000 0.744 244 L CB -0.388 41.449 42.059 -0.369 0.000 0.895 244 L HN 0.335 nan 8.230 nan 0.000 0.433 245 L N -0.356 120.725 121.223 -0.236 0.000 2.017 245 L HA -0.146 4.192 4.340 -0.003 0.000 0.208 245 L C -0.257 176.566 176.870 -0.079 0.000 1.073 245 L CA 1.287 55.989 54.840 -0.229 0.000 0.745 245 L CB -1.925 39.920 42.059 -0.357 0.000 0.894 245 L HN 0.261 nan 8.230 nan 0.000 0.432 246 P HA -0.134 nan 4.420 nan 0.000 0.215 246 P C 1.962 179.273 177.300 0.017 0.000 1.157 246 P CA 1.166 64.286 63.100 0.034 0.000 0.868 246 P CB 0.043 31.780 31.700 0.062 0.000 0.788 247 V N 0.231 120.163 119.914 0.031 0.000 2.295 247 V HA -0.259 3.859 4.120 -0.003 0.000 0.246 247 V C 2.503 178.669 176.094 0.120 0.000 1.049 247 V CA 2.295 64.655 62.300 0.100 0.000 1.024 247 V CB -1.761 30.124 31.823 0.104 0.000 0.648 247 V HN 0.100 nan 8.190 nan 0.000 0.447 248 A N -0.518 122.304 122.820 0.003 0.000 1.902 248 A HA -0.280 4.038 4.320 -0.003 0.000 0.217 248 A C 2.302 179.866 177.584 -0.033 0.000 1.181 248 A CA 2.055 54.074 52.037 -0.031 0.000 0.623 248 A CB -0.492 18.422 19.000 -0.142 0.000 0.818 248 A HN 0.642 nan 8.150 nan 0.000 0.443 249 E N -0.128 120.044 120.200 -0.047 0.000 2.047 249 E HA -0.238 4.110 4.350 -0.003 0.000 0.191 249 E C 2.096 178.662 176.600 -0.058 0.000 0.987 249 E CA 1.448 57.821 56.400 -0.047 0.000 0.799 249 E CB -0.173 29.521 29.700 -0.009 0.000 0.752 249 E HN 0.613 nan 8.360 nan 0.000 0.449 250 K N -0.406 119.945 120.400 -0.081 0.000 2.063 250 K HA -0.205 4.114 4.320 -0.003 0.000 0.208 250 K C 1.446 177.872 176.600 -0.289 0.000 1.048 250 K CA 1.946 58.111 56.287 -0.202 0.000 0.928 250 K CB -0.146 32.181 32.500 -0.289 0.000 0.713 250 K HN 0.280 nan 8.250 nan 0.000 0.442 251 H N -0.692 118.353 119.070 -0.040 0.000 2.539 251 H HA 0.134 4.688 4.556 -0.004 0.000 0.269 251 H C -0.108 175.188 175.328 -0.054 0.000 0.980 251 H CA 0.306 56.329 56.048 -0.041 0.000 1.152 251 H CB 0.319 30.058 29.762 -0.039 0.000 1.407 251 H HN 0.312 nan 8.280 nan 0.000 0.564 252 N N 0.850 119.553 118.700 0.005 0.000 2.725 252 N HA -0.182 4.556 4.740 -0.003 0.000 0.251 252 N C -1.268 174.208 175.510 -0.057 0.000 1.031 252 N CA 0.293 53.313 53.050 -0.050 0.000 0.720 252 N CB -1.352 37.101 38.487 -0.056 0.000 0.930 252 N HN 0.420 nan 8.380 nan 0.000 0.543 253 I N 0.540 121.087 120.570 -0.038 0.000 2.378 253 I HA 0.397 4.565 4.170 -0.003 0.000 0.291 253 I C -1.876 174.196 176.117 -0.075 0.000 0.992 253 I CA -2.125 59.152 61.300 -0.038 0.000 1.154 253 I CB 1.690 39.690 38.000 0.001 0.000 1.315 253 I HN -0.001 nan 8.210 nan 0.000 0.448 254 P HA 0.052 nan 4.420 nan 0.000 0.272 254 P C -0.920 176.419 177.300 0.065 0.000 1.230 254 P CA -0.159 62.894 63.100 -0.079 0.000 0.788 254 P CB 0.452 32.128 31.700 -0.041 0.000 0.949 255 F N 1.806 121.632 119.950 -0.207 0.000 2.388 255 F HA 0.636 5.160 4.527 -0.004 0.000 0.358 255 F C -0.189 175.584 175.800 -0.044 0.000 1.122 255 F CA -1.414 56.515 58.000 -0.119 0.000 1.056 255 F CB 0.118 38.996 39.000 -0.202 0.000 1.155 255 F HN 0.356 nan 8.300 nan 0.000 0.461 260 G N 3.431 112.341 108.800 0.183 0.000 2.227 260 G HA2 -0.127 3.831 3.960 -0.003 0.000 0.168 260 G HA3 -0.127 3.831 3.960 -0.003 0.000 0.168 260 G C -0.349 174.546 174.900 -0.008 0.000 1.006 260 G CA -0.023 45.119 45.100 0.070 0.000 0.684 260 G HN 0.647 nan 8.290 nan 0.000 0.489 261 V N 1.504 121.470 119.914 0.087 0.000 2.455 261 V HA 0.554 4.673 4.120 -0.003 0.000 0.273 261 V C 0.310 176.435 176.094 0.053 0.000 1.045 261 V CA -0.143 62.173 62.300 0.025 0.000 0.976 261 V CB 0.787 32.754 31.823 0.240 0.000 0.993 261 V HN 0.217 nan 8.190 nan 0.000 0.475 262 K N 6.899 127.303 120.400 0.006 0.000 2.266 262 K HA 0.372 4.690 4.320 -0.003 0.000 0.274 262 K C -0.389 176.291 176.600 0.133 0.000 1.090 262 K CA -0.592 55.736 56.287 0.069 0.000 0.925 262 K CB 0.670 33.210 32.500 0.066 0.000 1.225 262 K HN 0.529 nan 8.250 nan 0.000 0.458 263 K N 2.680 123.162 120.400 0.138 0.000 2.350 263 K HA 0.112 4.430 4.320 -0.003 0.000 0.279 263 K C 0.246 176.928 176.600 0.137 0.000 1.027 263 K CA -0.178 56.201 56.287 0.153 0.000 0.969 263 K CB 0.655 33.238 32.500 0.138 0.000 0.954 263 K HN 0.437 nan 8.250 nan 0.000 0.474 264 R N 0.427 121.014 120.500 0.146 0.000 3.264 264 R HA -0.129 4.209 4.340 -0.003 0.000 0.251 264 R C 0.980 177.349 176.300 0.115 0.000 0.971 264 R CA 0.825 57.001 56.100 0.126 0.000 0.658 264 R CB -2.867 27.493 30.300 0.100 0.000 1.095 264 R HN 0.664 nan 8.270 nan 0.000 0.443 265 V N -2.957 117.030 119.914 0.122 0.000 2.970 265 V HA -0.011 4.107 4.120 -0.003 0.000 0.260 265 V C 1.033 177.165 176.094 0.064 0.000 1.100 265 V CA 1.743 64.082 62.300 0.066 0.000 1.122 265 V CB -0.245 31.589 31.823 0.019 0.000 0.721 265 V HN 0.544 nan 8.190 nan 0.000 0.483 266 H N 0.369 119.444 119.070 0.009 0.000 2.569 266 H HA 0.409 4.963 4.556 -0.003 0.000 0.247 266 H C -2.212 173.148 175.328 0.054 0.000 1.346 266 H CA -1.949 54.106 56.048 0.012 0.000 1.502 266 H CB 1.850 31.605 29.762 -0.011 0.000 1.512 266 H HN 0.163 nan 8.280 nan 0.000 0.502 267 P HA -0.178 nan 4.420 nan 0.000 0.218 267 P C 1.415 178.807 177.300 0.152 0.000 1.148 267 P CA 1.506 64.698 63.100 0.154 0.000 0.822 267 P CB 0.232 32.000 31.700 0.114 0.000 0.784 268 A N -0.678 122.271 122.820 0.216 0.000 2.024 268 A HA -0.140 4.178 4.320 -0.003 0.000 0.220 268 A C 2.018 179.735 177.584 0.222 0.000 1.164 268 A CA 1.246 53.404 52.037 0.202 0.000 0.643 268 A CB -1.540 17.600 19.000 0.232 0.000 0.806 268 A HN 0.181 nan 8.150 nan 0.000 0.451 269 L N -1.321 119.914 121.223 0.020 0.000 2.599 269 L HA 0.175 4.513 4.340 -0.003 0.000 0.230 269 L C 1.818 178.859 176.870 0.284 0.000 1.141 269 L CA 0.241 55.138 54.840 0.095 0.000 0.877 269 L CB -0.813 41.149 42.059 -0.162 0.000 1.009 269 L HN 0.634 nan 8.230 nan 0.000 0.447 270 G N 0.863 109.770 108.800 0.179 0.000 2.591 270 G HA2 -0.398 3.560 3.960 -0.003 0.000 0.298 270 G HA3 -0.398 3.560 3.960 -0.003 0.000 0.298 270 G C 0.553 175.489 174.900 0.059 0.000 1.195 270 G CA 0.420 45.565 45.100 0.075 0.000 0.989 270 G HN 0.277 nan 8.290 nan 0.000 0.551 271 D N 1.289 121.694 120.400 0.009 0.000 2.263 271 D HA 0.129 4.768 4.640 -0.003 0.000 0.208 271 D C 2.468 178.630 176.300 -0.230 0.000 0.971 271 D CA 1.520 55.413 54.000 -0.179 0.000 0.867 271 D CB -0.485 40.108 40.800 -0.344 0.000 0.929 271 D HN 0.802 nan 8.370 nan 0.000 0.492 272 A N 0.284 123.136 122.820 0.053 0.000 2.259 272 A HA 0.267 4.585 4.320 -0.003 0.000 0.208 272 A C 2.000 179.688 177.584 0.172 0.000 1.201 272 A CA 0.742 52.900 52.037 0.202 0.000 0.824 272 A CB -0.164 18.962 19.000 0.210 0.000 0.838 272 A HN 0.224 nan 8.150 nan 0.000 0.485 273 G N -0.802 108.087 108.800 0.147 0.000 3.088 273 G HA2 0.204 4.163 3.960 -0.003 0.000 0.217 273 G HA3 0.204 4.163 3.960 -0.003 0.000 0.217 273 G C -0.254 174.765 174.900 0.198 0.000 1.159 273 G CA -0.128 45.064 45.100 0.152 0.000 0.760 273 G HN 0.348 nan 8.290 nan 0.000 0.550 274 D N -0.241 120.322 120.400 0.272 0.000 2.283 274 D HA 0.520 5.159 4.640 -0.003 0.000 0.248 274 D C -0.756 175.714 176.300 0.284 0.000 1.072 274 D CA -0.319 53.852 54.000 0.285 0.000 0.929 274 D CB 2.005 43.040 40.800 0.391 0.000 1.182 274 D HN -0.019 nan 8.370 nan 0.000 0.433 275 F N 0.548 120.488 119.950 -0.018 0.000 2.835 275 F HA 0.654 5.180 4.527 -0.003 0.000 0.373 275 F C -1.119 174.582 175.800 -0.165 0.000 1.209 275 F CA -1.240 56.673 58.000 -0.145 0.000 1.082 275 F CB 1.090 40.017 39.000 -0.122 0.000 1.472 275 F HN 0.087 nan 8.300 nan 0.000 0.519 276 V N 0.693 119.964 119.914 -1.071 0.000 3.049 276 V HA 0.928 5.046 4.120 -0.003 0.000 0.309 276 V C -0.985 174.609 176.094 -0.833 0.000 1.148 276 V CA 0.076 61.926 62.300 -0.749 0.000 0.990 276 V CB 1.695 33.166 31.823 -0.586 0.000 1.039 276 V HN 1.157 nan 8.190 nan 0.000 0.430 277 G N 3.129 111.674 108.800 -0.425 0.000 2.696 277 G HA2 0.464 4.423 3.960 -0.003 0.000 0.295 277 G HA3 0.464 4.423 3.960 -0.003 0.000 0.295 277 G C -1.611 173.189 174.900 -0.167 0.000 1.398 277 G CA -0.876 44.044 45.100 -0.299 0.000 0.920 277 G HN 0.895 nan 8.290 nan 0.000 0.492 278 K N 0.576 120.902 120.400 -0.124 0.000 2.368 278 K HA 0.564 4.882 4.320 -0.003 0.000 0.282 278 K C 0.358 176.941 176.600 -0.028 0.000 1.035 278 K CA -0.220 56.028 56.287 -0.066 0.000 0.973 278 K CB 0.764 33.229 32.500 -0.058 0.000 0.957 278 K HN 0.604 nan 8.250 nan 0.000 0.474 279 A N 2.932 125.752 122.820 0.000 0.000 2.282 279 A HA 0.319 4.638 4.320 -0.003 0.000 0.319 279 A C -0.052 177.551 177.584 0.032 0.000 1.121 279 A CA -0.566 51.492 52.037 0.035 0.000 0.836 279 A CB 1.340 20.383 19.000 0.072 0.000 1.146 279 A HN 0.811 nan 8.150 nan 0.000 0.494 283 G N 1.176 110.000 108.800 0.041 0.000 2.403 283 G HA2 -0.086 3.872 3.960 -0.003 0.000 0.216 283 G HA3 -0.086 3.872 3.960 -0.003 0.000 0.216 283 G C 1.592 176.577 174.900 0.141 0.000 1.154 283 G CA 1.403 46.541 45.100 0.064 0.000 0.784 283 G HN 0.246 nan 8.290 nan 0.000 0.538 284 V N 0.665 120.637 119.914 0.096 0.000 2.307 284 V HA -0.144 3.974 4.120 -0.003 0.000 0.245 284 V C 2.537 178.530 176.094 -0.168 0.000 1.045 284 V CA 2.082 64.348 62.300 -0.057 0.000 1.024 284 V CB -0.414 31.375 31.823 -0.056 0.000 0.651 284 V HN 0.534 nan 8.190 nan 0.000 0.449 285 E N 0.057 120.211 120.200 -0.077 0.000 2.097 285 E HA -0.346 4.003 4.350 -0.003 0.000 0.196 285 E C 2.182 178.694 176.600 -0.145 0.000 1.000 285 E CA 2.103 58.434 56.400 -0.115 0.000 0.804 285 E CB -0.214 29.513 29.700 0.044 0.000 0.740 285 E HN 0.830 nan 8.360 nan 0.000 0.454 286 H N -0.048 118.984 119.070 -0.064 0.000 2.353 286 H HA -0.065 4.489 4.556 -0.003 0.000 0.300 286 H C 2.189 177.535 175.328 0.029 0.000 1.090 286 H CA 1.759 57.823 56.048 0.026 0.000 1.327 286 H CB -0.074 29.772 29.762 0.140 0.000 1.383 286 H HN 0.136 nan 8.280 nan 0.000 0.508 287 L N -0.170 121.088 121.223 0.058 0.000 2.017 287 L HA -0.179 4.159 4.340 -0.003 0.000 0.208 287 L C 2.466 179.161 176.870 -0.291 0.000 1.073 287 L CA 1.073 55.856 54.840 -0.095 0.000 0.745 287 L CB -0.318 41.430 42.059 -0.518 0.000 0.894 287 L HN 0.354 nan 8.230 nan 0.000 0.432 288 L N -0.808 120.049 121.223 -0.610 0.000 2.056 288 L HA -0.210 4.128 4.340 -0.003 0.000 0.207 288 L C 2.811 179.359 176.870 -0.537 0.000 1.078 288 L CA 1.189 55.628 54.840 -0.669 0.000 0.749 288 L CB -0.474 40.921 42.059 -1.106 0.000 0.901 288 L HN 0.237 nan 8.230 nan 0.000 0.433 289 R N 0.109 120.238 120.500 -0.618 0.000 2.066 289 R HA -0.142 4.196 4.340 -0.003 0.000 0.232 289 R C 1.918 178.135 176.300 -0.137 0.000 1.131 289 R CA 1.361 57.331 56.100 -0.217 0.000 0.955 289 R CB 0.090 30.332 30.300 -0.097 0.000 0.851 289 R HN 0.262 nan 8.270 nan 0.000 0.432 290 E N -0.615 119.440 120.200 -0.241 0.000 2.478 290 E HA -0.056 4.292 4.350 -0.003 0.000 0.194 290 E C -0.249 176.040 176.600 -0.519 0.000 1.045 290 E CA 0.528 56.696 56.400 -0.388 0.000 0.868 290 E CB 0.447 29.793 29.700 -0.591 0.000 0.885 290 E HN 0.437 nan 8.360 nan 0.000 0.505 291 Y N 0.816 121.140 120.300 0.040 0.000 2.562 291 Y HA 0.217 4.765 4.550 -0.003 0.000 0.363 291 Y C -1.624 174.377 175.900 0.168 0.000 0.991 291 Y CA -1.905 56.278 58.100 0.139 0.000 1.121 291 Y CB 1.226 39.841 38.460 0.258 0.000 1.159 291 Y HN -0.043 nan 8.280 nan 0.000 0.651 292 P HA -0.087 nan 4.420 nan 0.000 0.226 292 P C 0.333 177.722 177.300 0.148 0.000 1.153 292 P CA 1.240 64.440 63.100 0.167 0.000 0.777 292 P CB 0.548 32.313 31.700 0.109 0.000 0.794 293 N N -0.215 118.563 118.700 0.130 0.000 2.280 293 N HA 0.052 4.790 4.740 -0.003 0.000 0.192 293 N C 0.068 175.599 175.510 0.034 0.000 1.109 293 N CA 0.162 53.255 53.050 0.071 0.000 0.855 293 N CB -0.133 38.386 38.487 0.055 0.000 0.974 293 N HN 0.247 nan 8.380 nan 0.000 0.482 294 N N 0.425 119.164 118.700 0.066 0.000 2.456 294 N HA 0.240 4.978 4.740 -0.003 0.000 0.296 294 N C -0.521 174.857 175.510 -0.219 0.000 1.102 294 N CA -0.244 52.717 53.050 -0.148 0.000 0.924 294 N CB 1.632 39.956 38.487 -0.271 0.000 1.186 294 N HN -0.149 nan 8.380 nan 0.000 0.492 295 K N 1.294 121.450 120.400 -0.407 0.000 2.182 295 K HA 0.469 4.787 4.320 -0.003 0.000 0.262 295 K C -1.208 175.170 176.600 -0.370 0.000 0.957 295 K CA -0.414 55.712 56.287 -0.267 0.000 0.842 295 K CB 1.140 33.331 32.500 -0.514 0.000 1.099 295 K HN 0.359 nan 8.250 nan 0.000 0.438 296 F N 2.396 122.513 119.950 0.278 0.000 2.529 296 F HA 0.407 4.933 4.527 -0.002 0.000 0.320 296 F C -0.327 175.562 175.800 0.150 0.000 1.118 296 F CA -0.862 57.230 58.000 0.153 0.000 0.915 296 F CB 1.252 40.279 39.000 0.046 0.000 1.161 296 F HN 0.115 nan 8.300 nan 0.000 0.445 297 L N 4.175 125.498 121.223 0.166 0.000 2.296 297 L HA 0.771 5.109 4.340 -0.003 0.000 0.286 297 L C -1.014 175.904 176.870 0.080 0.000 1.023 297 L CA -0.809 54.058 54.840 0.045 0.000 0.812 297 L CB 1.663 43.585 42.059 -0.228 0.000 1.223 297 L HN 0.346 nan 8.230 nan 0.000 0.421 298 V N 2.265 122.229 119.914 0.084 0.000 2.686 298 V HA 0.581 4.699 4.120 -0.003 0.000 0.306 298 V C -0.189 175.634 176.094 -0.452 0.000 1.065 298 V CA -0.414 61.802 62.300 -0.140 0.000 0.894 298 V CB 2.128 33.867 31.823 -0.141 0.000 1.004 298 V HN 0.783 nan 8.190 nan 0.000 0.424 302 S N 0.275 115.942 115.700 -0.054 0.000 2.545 302 S HA 0.254 4.722 4.470 -0.003 0.000 0.275 302 S C 1.362 175.935 174.600 -0.044 0.000 1.299 302 S CA -0.059 58.091 58.200 -0.084 0.000 1.048 302 S CB 1.230 64.376 63.200 -0.089 0.000 0.938 302 S HN 0.326 nan 8.310 nan 0.000 0.496 303 R N 2.367 122.836 120.500 -0.052 0.000 2.105 303 R HA -0.104 4.235 4.340 -0.003 0.000 0.239 303 R C 1.001 177.288 176.300 -0.022 0.000 1.135 303 R CA 1.865 57.947 56.100 -0.029 0.000 0.967 303 R CB -0.157 30.120 30.300 -0.038 0.000 0.861 303 R HN 0.671 nan 8.270 nan 0.000 0.442 304 E N -0.379 119.800 120.200 -0.035 0.000 2.482 304 E HA -0.042 4.306 4.350 -0.003 0.000 0.196 304 E C 0.751 177.347 176.600 -0.007 0.000 1.047 304 E CA 0.671 57.056 56.400 -0.025 0.000 0.869 304 E CB 0.048 29.725 29.700 -0.039 0.000 0.836 304 E HN 0.453 nan 8.360 nan 0.000 0.520 305 N N -0.377 118.319 118.700 -0.007 0.000 2.353 305 N HA -0.035 4.703 4.740 -0.003 0.000 0.185 305 N C 1.251 176.764 175.510 0.005 0.000 1.098 305 N CA -0.056 52.996 53.050 0.003 0.000 0.872 305 N CB 0.344 38.830 38.487 -0.002 0.000 0.970 305 N HN 0.009 nan 8.380 nan 0.000 0.467 306 Q N 0.116 119.922 119.800 0.010 0.000 2.049 306 Q HA -0.137 4.201 4.340 -0.003 0.000 0.198 306 Q C 1.782 177.776 176.000 -0.009 0.000 0.971 306 Q CA 1.209 57.008 55.803 -0.006 0.000 0.833 306 Q CB -0.617 28.119 28.738 -0.003 0.000 0.896 306 Q HN 0.571 nan 8.270 nan 0.000 0.434 307 H N 1.786 120.825 119.070 -0.052 0.000 2.353 307 H HA -0.111 4.443 4.556 -0.003 0.000 0.300 307 H C 1.731 177.029 175.328 -0.050 0.000 1.090 307 H CA 1.810 57.824 56.048 -0.057 0.000 1.327 307 H CB 0.392 30.125 29.762 -0.047 0.000 1.383 307 H HN 0.482 nan 8.280 nan 0.000 0.508 308 E N 0.429 120.649 120.200 0.033 0.000 2.204 308 E HA -0.133 4.215 4.350 -0.003 0.000 0.194 308 E C 2.379 178.935 176.600 -0.073 0.000 0.989 308 E CA 0.724 57.115 56.400 -0.015 0.000 0.824 308 E CB -0.406 29.327 29.700 0.056 0.000 0.756 308 E HN 0.327 nan 8.360 nan 0.000 0.477 309 L N 1.551 122.731 121.223 -0.073 0.000 2.056 309 L HA -0.126 4.213 4.340 -0.003 0.000 0.207 309 L C 2.315 179.114 176.870 -0.119 0.000 1.078 309 L CA 1.254 56.047 54.840 -0.079 0.000 0.749 309 L CB -0.281 41.732 42.059 -0.078 0.000 0.901 309 L HN 0.027 nan 8.230 nan 0.000 0.433 310 V N -1.216 118.585 119.914 -0.188 0.000 2.343 310 V HA -0.271 3.847 4.120 -0.003 0.000 0.247 310 V C 2.502 178.466 176.094 -0.218 0.000 1.051 310 V CA 1.650 63.810 62.300 -0.233 0.000 1.036 310 V CB -0.712 30.925 31.823 -0.309 0.000 0.654 310 V HN 0.345 nan 8.190 nan 0.000 0.451 311 V N -0.359 119.395 119.914 -0.266 0.000 2.343 311 V HA -0.234 3.885 4.120 -0.003 0.000 0.247 311 V C 2.378 178.420 176.094 -0.086 0.000 1.051 311 V CA 1.932 64.119 62.300 -0.189 0.000 1.036 311 V CB -0.619 31.097 31.823 -0.179 0.000 0.654 311 V HN 0.480 nan 8.190 nan 0.000 0.451 312 L N 0.861 122.061 121.223 -0.039 0.000 2.083 312 L HA -0.074 4.264 4.340 -0.003 0.000 0.209 312 L C 2.456 179.382 176.870 0.093 0.000 1.083 312 L CA 2.207 57.086 54.840 0.066 0.000 0.752 312 L CB -0.943 41.165 42.059 0.082 0.000 0.899 312 L HN 0.242 nan 8.230 nan 0.000 0.433 313 A N -0.677 122.153 122.820 0.017 0.000 1.972 313 A HA -0.215 4.103 4.320 -0.003 0.000 0.219 313 A C 2.386 179.967 177.584 -0.004 0.000 1.169 313 A CA 1.565 53.615 52.037 0.021 0.000 0.635 313 A CB -0.522 18.460 19.000 -0.030 0.000 0.810 313 A HN 0.480 nan 8.150 nan 0.000 0.446 314 R N -0.372 120.096 120.500 -0.054 0.000 2.105 314 R HA -0.117 4.222 4.340 -0.003 0.000 0.239 314 R C 1.707 177.939 176.300 -0.113 0.000 1.135 314 R CA 1.414 57.469 56.100 -0.075 0.000 0.967 314 R CB -0.161 30.084 30.300 -0.092 0.000 0.861 314 R HN 0.335 nan 8.270 nan 0.000 0.442 315 K N -0.329 119.972 120.400 -0.164 0.000 2.228 315 K HA 0.026 4.344 4.320 -0.003 0.000 0.202 315 K C 0.036 176.242 176.600 -0.656 0.000 1.051 315 K CA 0.787 56.814 56.287 -0.433 0.000 0.960 315 K CB 0.292 32.450 32.500 -0.569 0.000 0.743 315 K HN 0.034 nan 8.250 nan 0.000 0.458 316 F N 0.523 120.480 119.950 0.012 0.000 2.612 316 F HA 0.113 4.637 4.527 -0.004 0.000 0.332 316 F C 1.066 176.907 175.800 0.069 0.000 1.167 316 F CA -0.851 57.174 58.000 0.041 0.000 0.970 316 F CB 1.715 40.739 39.000 0.039 0.000 1.234 316 F HN -0.155 nan 8.300 nan 0.000 0.453 317 S N 0.244 116.084 115.700 0.234 0.000 2.481 317 S HA -0.154 4.314 4.470 -0.003 0.000 0.231 317 S C 1.345 176.124 174.600 0.299 0.000 0.996 317 S CA 0.925 59.249 58.200 0.205 0.000 0.942 317 S CB -0.400 62.891 63.200 0.151 0.000 0.768 317 S HN 0.690 nan 8.310 nan 0.000 0.520 318 N N 1.162 120.070 118.700 0.346 0.000 2.449 318 N HA 0.114 4.852 4.740 -0.003 0.000 0.191 318 N C 0.230 176.051 175.510 0.518 0.000 1.161 318 N CA -0.116 53.188 53.050 0.423 0.000 0.863 318 N CB -0.413 38.286 38.487 0.353 0.000 0.980 318 N HN 0.448 nan 8.380 nan 0.000 0.458 322 F N 3.213 123.126 119.950 -0.062 0.000 2.581 322 F HA 0.987 5.513 4.527 -0.002 0.000 0.311 322 F C 0.155 176.006 175.800 0.086 0.000 1.113 322 F CA -0.121 57.871 58.000 -0.013 0.000 0.935 322 F CB 1.356 40.282 39.000 -0.125 0.000 1.232 322 F HN 1.310 nan 8.300 nan 0.000 0.445 323 G N 0.981 109.936 108.800 0.259 0.000 2.814 323 G HA2 -0.090 3.868 3.960 -0.003 0.000 0.677 323 G HA3 -0.090 3.868 3.960 -0.003 0.000 0.677 323 G C -1.323 173.662 174.900 0.141 0.000 1.429 323 G CA -0.662 44.641 45.100 0.339 0.000 0.868 323 G HN 1.333 nan 8.290 nan 0.000 0.553 324 C N 0.210 119.568 119.300 0.096 0.000 2.492 324 C HA 0.438 4.896 4.460 -0.003 0.000 0.284 324 C C 0.129 175.213 174.990 0.157 0.000 1.082 324 C CA -0.725 58.352 59.018 0.099 0.000 1.555 324 C CB -0.532 27.244 27.740 0.059 0.000 1.798 324 C HN 0.674 nan 8.230 nan 0.000 0.413 325 W N 4.699 126.030 121.300 0.051 0.000 2.356 325 W HA 0.435 5.094 4.660 -0.002 0.000 0.311 325 W C 0.653 177.310 176.519 0.230 0.000 1.328 325 W CA 0.123 57.565 57.345 0.161 0.000 1.251 325 W CB 0.052 29.624 29.460 0.187 0.000 1.280 325 W HN 0.855 nan 8.180 nan 0.000 0.524 326 W N 4.265 125.519 121.300 -0.076 0.000 2.207 326 W HA -0.392 4.266 4.660 -0.003 0.000 0.296 326 W C 0.067 176.383 176.519 -0.339 0.000 1.856 326 W CA 1.154 58.278 57.345 -0.368 0.000 2.040 326 W CB -2.246 26.575 29.460 -1.066 0.000 0.938 326 W HN 0.247 nan 8.180 nan 0.000 0.450 330 N N 0.487 119.273 118.700 0.142 0.000 2.260 330 N HA 0.370 5.108 4.740 -0.003 0.000 0.293 330 N C -2.125 173.447 175.510 0.102 0.000 1.058 330 N CA -1.026 52.106 53.050 0.137 0.000 0.824 330 N CB 2.601 41.158 38.487 0.117 0.000 1.551 330 N HN -0.056 nan 8.380 nan 0.000 0.475 331 P HA -0.185 nan 4.420 nan 0.000 0.217 331 P C 1.168 178.501 177.300 0.055 0.000 1.151 331 P CA 1.388 64.532 63.100 0.073 0.000 0.849 331 P CB 0.592 32.323 31.700 0.051 0.000 0.787 332 E N -0.355 119.872 120.200 0.045 0.000 2.110 332 E HA -0.154 4.194 4.350 -0.003 0.000 0.193 332 E C 1.816 178.435 176.600 0.033 0.000 0.988 332 E CA 1.326 57.745 56.400 0.032 0.000 0.804 332 E CB -0.960 28.754 29.700 0.023 0.000 0.745 332 E HN 0.206 nan 8.360 nan 0.000 0.458 333 I N -0.369 120.225 120.570 0.040 0.000 2.400 333 I HA -0.106 4.062 4.170 -0.003 0.000 0.248 333 I C 2.152 178.296 176.117 0.044 0.000 1.109 333 I CA 0.442 61.764 61.300 0.037 0.000 1.425 333 I CB -0.155 37.870 38.000 0.042 0.000 1.094 333 I HN 0.079 nan 8.210 nan 0.000 0.425 334 I N 1.268 121.873 120.570 0.058 0.000 2.264 334 I HA -0.328 3.840 4.170 -0.003 0.000 0.248 334 I C 2.339 178.494 176.117 0.063 0.000 1.111 334 I CA 1.623 62.963 61.300 0.065 0.000 1.382 334 I CB -0.517 37.530 38.000 0.077 0.000 1.060 334 I HN 0.327 nan 8.210 nan 0.000 0.418 335 N N 1.030 119.763 118.700 0.056 0.000 2.058 335 N HA -0.188 4.550 4.740 -0.003 0.000 0.191 335 N C 0.979 176.510 175.510 0.035 0.000 1.037 335 N CA 1.092 54.172 53.050 0.050 0.000 0.848 335 N CB -0.167 38.346 38.487 0.043 0.000 1.021 335 N HN 0.492 nan 8.380 nan 0.000 0.422 346 G N 2.055 110.882 108.800 0.044 0.000 2.596 346 G HA2 -0.447 3.511 3.960 -0.003 0.000 0.304 346 G HA3 -0.447 3.511 3.960 -0.003 0.000 0.304 346 G C 0.704 175.704 174.900 0.166 0.000 1.189 346 G CA 1.220 46.356 45.100 0.062 0.000 0.986 346 G HN 0.431 nan 8.290 nan 0.000 0.548 347 T N -1.922 112.692 114.554 0.100 0.000 3.145 347 T HA 0.496 4.844 4.350 -0.003 0.000 0.255 347 T C 1.363 176.080 174.700 0.029 0.000 1.039 347 T CA 1.141 63.265 62.100 0.040 0.000 0.928 347 T CB 0.071 68.930 68.868 -0.015 0.000 1.029 347 T HN 1.613 nan 8.240 nan 0.000 0.554 348 S N 1.553 117.352 115.700 0.165 0.000 2.849 348 S HA 0.533 5.001 4.470 -0.003 0.000 0.244 348 S C -0.152 174.571 174.600 0.205 0.000 1.297 348 S CA -1.094 57.178 58.200 0.121 0.000 1.241 348 S CB -1.437 61.816 63.200 0.088 0.000 0.958 348 S HN 0.619 nan 8.310 nan 0.000 0.489 349 F N -1.900 118.014 119.950 -0.059 0.000 2.715 349 F HA 0.731 5.256 4.527 -0.002 0.000 0.318 349 F C -1.385 174.381 175.800 -0.057 0.000 1.141 349 F CA -2.165 55.793 58.000 -0.070 0.000 0.950 349 F CB 0.713 39.673 39.000 -0.066 0.000 1.374 349 F HN -0.055 nan 8.300 nan 0.000 0.477 350 I N 2.771 123.318 120.570 -0.037 0.000 2.330 350 I HA 0.312 4.480 4.170 -0.003 0.000 0.286 350 I C -1.777 174.344 176.117 0.007 0.000 1.025 350 I CA -1.877 59.359 61.300 -0.106 0.000 1.197 350 I CB 1.698 39.725 38.000 0.045 0.000 1.358 350 I HN 0.419 nan 8.210 nan 0.000 0.467 351 P HA -0.101 nan 4.420 nan 0.000 0.221 351 P C 0.179 177.559 177.300 0.134 0.000 1.150 351 P CA 1.120 64.260 63.100 0.067 0.000 0.800 351 P CB 0.334 31.962 31.700 -0.119 0.000 0.787 352 Q N -0.809 119.077 119.800 0.142 0.000 2.435 352 Q HA 0.343 4.681 4.340 -0.003 0.000 0.282 352 Q C -1.234 174.961 176.000 0.325 0.000 1.020 352 Q CA -0.739 55.159 55.803 0.158 0.000 0.820 352 Q CB 1.189 29.948 28.738 0.035 0.000 1.436 352 Q HN 0.215 nan 8.270 nan 0.000 0.395 353 H N -0.587 118.545 119.070 0.103 0.000 2.946 353 H HA 0.552 5.107 4.556 -0.003 0.000 0.365 353 H C -0.487 174.776 175.328 -0.107 0.000 1.197 353 H CA -0.168 55.964 56.048 0.141 0.000 1.131 353 H CB 1.477 31.388 29.762 0.249 0.000 1.849 353 H HN 0.656 nan 8.280 nan 0.000 0.555 354 S N -0.562 115.072 115.700 -0.110 0.000 2.456 354 S HA -0.054 4.414 4.470 -0.003 0.000 0.224 354 S C 0.293 174.834 174.600 -0.099 0.000 1.035 354 S CA 0.646 58.659 58.200 -0.312 0.000 0.940 354 S CB -0.275 62.753 63.200 -0.287 0.000 0.799 354 S HN 0.725 nan 8.310 nan 0.000 0.508 355 D N 1.638 122.134 120.400 0.161 0.000 2.911 355 D HA -0.141 4.498 4.640 -0.003 0.000 0.227 355 D C 0.217 176.599 176.300 0.137 0.000 1.164 355 D CA 0.948 55.092 54.000 0.240 0.000 0.782 355 D CB -1.499 39.549 40.800 0.413 0.000 1.094 355 D HN 0.760 nan 8.370 nan 0.000 0.425 356 A N 0.043 122.858 122.820 -0.007 0.000 2.546 356 A HA 0.151 4.470 4.320 -0.003 0.000 0.243 356 A C 1.421 179.015 177.584 0.017 0.000 1.063 356 A CA 0.482 52.468 52.037 -0.084 0.000 0.757 356 A CB 0.432 19.369 19.000 -0.105 0.000 0.991 356 A HN 0.305 nan 8.150 nan 0.000 0.503 357 R N 1.436 121.927 120.500 -0.015 0.000 2.254 357 R HA 0.178 4.517 4.340 -0.003 0.000 0.193 357 R C -0.500 175.833 176.300 0.054 0.000 0.929 357 R CA 0.332 56.484 56.100 0.088 0.000 1.038 357 R CB 0.464 30.872 30.300 0.180 0.000 1.009 357 R HN 0.533 nan 8.270 nan 0.000 0.512 358 V N 1.679 121.555 119.914 -0.064 0.000 2.555 358 V HA 0.053 4.171 4.120 -0.003 0.000 0.302 358 V C 0.908 177.010 176.094 0.013 0.000 1.038 358 V CA -0.475 61.822 62.300 -0.005 0.000 0.887 358 V CB 1.935 33.717 31.823 -0.069 0.000 0.991 358 V HN 0.039 nan 8.190 nan 0.000 0.434 359 L N 4.190 125.485 121.223 0.119 0.000 1.990 359 L HA -0.157 4.181 4.340 -0.003 0.000 0.213 359 L C 2.171 179.089 176.870 0.079 0.000 1.072 359 L CA 2.198 57.110 54.840 0.120 0.000 0.755 359 L CB -0.482 41.684 42.059 0.178 0.000 0.889 359 L HN 0.803 nan 8.230 nan 0.000 0.432 360 E N -0.498 119.769 120.200 0.112 0.000 2.265 360 E HA -0.230 4.118 4.350 -0.003 0.000 0.196 360 E C 2.145 178.754 176.600 0.015 0.000 0.996 360 E CA 1.089 57.547 56.400 0.096 0.000 0.832 360 E CB -0.292 29.506 29.700 0.165 0.000 0.756 360 E HN 0.647 nan 8.360 nan 0.000 0.491 361 Q N 0.032 119.797 119.800 -0.059 0.000 2.248 361 Q HA -0.150 4.188 4.340 -0.003 0.000 0.208 361 Q C 1.956 177.760 176.000 -0.326 0.000 0.984 361 Q CA 0.789 56.462 55.803 -0.218 0.000 0.875 361 Q CB -0.220 28.279 28.738 -0.398 0.000 0.910 361 Q HN 0.360 nan 8.270 nan 0.000 0.433 362 L N 0.223 121.368 121.223 -0.130 0.000 2.129 362 L HA -0.249 4.089 4.340 -0.003 0.000 0.212 362 L C 2.172 179.057 176.870 0.025 0.000 1.087 362 L CA 1.055 55.911 54.840 0.026 0.000 0.757 362 L CB -0.443 41.676 42.059 0.100 0.000 0.896 362 L HN 0.320 nan 8.230 nan 0.000 0.434 363 I N -0.827 119.685 120.570 -0.097 0.000 2.113 363 I HA -0.354 3.814 4.170 -0.003 0.000 0.238 363 I C 2.631 178.535 176.117 -0.355 0.000 1.070 363 I CA 1.893 63.031 61.300 -0.271 0.000 1.332 363 I CB -0.552 37.314 38.000 -0.223 0.000 1.044 363 I HN 0.284 nan 8.210 nan 0.000 0.402 364 Y N 1.377 121.472 120.300 -0.342 0.000 2.263 364 Y HA -0.030 4.519 4.550 -0.002 0.000 0.292 364 Y C 2.274 177.868 175.900 -0.508 0.000 1.130 364 Y CA 0.786 58.587 58.100 -0.498 0.000 1.179 364 Y CB -0.605 37.512 38.460 -0.572 0.000 0.998 364 Y HN -0.110 nan 8.280 nan 0.000 0.532 365 K N 0.359 120.232 120.400 -0.878 0.000 2.026 365 K HA -0.186 4.132 4.320 -0.003 0.000 0.208 365 K C 1.761 178.035 176.600 -0.544 0.000 1.048 365 K CA 2.018 57.797 56.287 -0.846 0.000 0.929 365 K CB -0.945 30.975 32.500 -0.967 0.000 0.713 365 K HN 0.545 nan 8.250 nan 0.000 0.439 366 W N 0.488 121.736 121.300 -0.087 0.000 2.418 366 W HA -0.093 4.566 4.660 -0.001 0.000 0.292 366 W C 2.389 179.038 176.519 0.217 0.000 1.213 366 W CA 0.587 57.979 57.345 0.077 0.000 1.283 366 W CB -0.444 29.053 29.460 0.062 0.000 1.119 366 W HN 0.230 nan 8.180 nan 0.000 0.542 367 H N -1.305 117.900 119.070 0.224 0.000 2.321 367 H HA -0.132 4.422 4.556 -0.003 0.000 0.300 367 H C 1.920 177.428 175.328 0.300 0.000 1.087 367 H CA 1.927 58.112 56.048 0.230 0.000 1.319 367 H CB -1.042 28.852 29.762 0.219 0.000 1.379 367 H HN 0.335 nan 8.280 nan 0.000 0.501 368 H N -0.794 118.438 119.070 0.270 0.000 2.353 368 H HA -0.079 4.475 4.556 -0.003 0.000 0.300 368 H C 2.247 177.667 175.328 0.152 0.000 1.090 368 H CA 1.033 57.196 56.048 0.192 0.000 1.327 368 H CB 0.255 30.138 29.762 0.201 0.000 1.383 368 H HN 0.205 nan 8.280 nan 0.000 0.508 369 S N 0.351 116.206 115.700 0.259 0.000 2.371 369 S HA -0.073 4.395 4.470 -0.003 0.000 0.224 369 S C 1.931 176.707 174.600 0.293 0.000 1.029 369 S CA 0.717 59.036 58.200 0.199 0.000 0.978 369 S CB 0.055 63.279 63.200 0.041 0.000 0.833 369 S HN 0.332 nan 8.310 nan 0.000 0.466 370 K N 1.432 122.045 120.400 0.356 0.000 2.103 370 K HA -0.108 4.210 4.320 -0.003 0.000 0.207 370 K C 2.559 179.293 176.600 0.223 0.000 1.048 370 K CA 1.582 58.063 56.287 0.323 0.000 0.930 370 K CB -0.298 32.317 32.500 0.192 0.000 0.716 370 K HN 0.471 nan 8.250 nan 0.000 0.444 371 S N 1.016 116.829 115.700 0.187 0.000 2.383 371 S HA -0.126 4.342 4.470 -0.003 0.000 0.227 371 S C 2.019 176.699 174.600 0.133 0.000 1.026 371 S CA 0.924 59.205 58.200 0.135 0.000 0.981 371 S CB -0.437 62.832 63.200 0.114 0.000 0.818 371 S HN 0.204 nan 8.310 nan 0.000 0.472 372 I N 1.217 121.875 120.570 0.147 0.000 2.202 372 I HA -0.070 4.098 4.170 -0.003 0.000 0.242 372 I C 2.412 178.614 176.117 0.141 0.000 1.091 372 I CA 1.257 62.633 61.300 0.126 0.000 1.368 372 I CB -0.345 37.726 38.000 0.119 0.000 1.058 372 I HN 0.281 nan 8.210 nan 0.000 0.410 373 I N 0.723 121.406 120.570 0.188 0.000 2.315 373 I HA -0.259 3.910 4.170 -0.003 0.000 0.248 373 I C 2.791 179.024 176.117 0.194 0.000 1.117 373 I CA 1.148 62.569 61.300 0.201 0.000 1.404 373 I CB -0.474 37.699 38.000 0.288 0.000 1.071 373 I HN 0.175 nan 8.210 nan 0.000 0.419 374 A N 0.602 123.545 122.820 0.205 0.000 1.883 374 A HA -0.221 4.097 4.320 -0.003 0.000 0.217 374 A C 2.236 179.902 177.584 0.136 0.000 1.186 374 A CA 1.634 53.775 52.037 0.172 0.000 0.624 374 A CB -0.459 18.625 19.000 0.141 0.000 0.822 374 A HN 0.350 nan 8.150 nan 0.000 0.444 375 E N -0.160 120.108 120.200 0.114 0.000 2.110 375 E HA -0.113 4.235 4.350 -0.003 0.000 0.193 375 E C 2.198 178.847 176.600 0.082 0.000 0.988 375 E CA 1.307 57.761 56.400 0.091 0.000 0.804 375 E CB -0.548 29.198 29.700 0.076 0.000 0.745 375 E HN 0.440 nan 8.360 nan 0.000 0.458 376 V N 1.502 121.465 119.914 0.081 0.000 2.358 376 V HA -0.219 3.899 4.120 -0.003 0.000 0.246 376 V C 2.553 178.664 176.094 0.027 0.000 1.047 376 V CA 1.212 63.546 62.300 0.056 0.000 1.035 376 V CB -0.538 31.325 31.823 0.066 0.000 0.658 376 V HN 0.177 nan 8.190 nan 0.000 0.452 377 L N -0.577 120.669 121.223 0.038 0.000 2.042 377 L HA -0.210 4.129 4.340 -0.003 0.000 0.210 377 L C 2.370 179.276 176.870 0.061 0.000 1.076 377 L CA 1.715 56.533 54.840 -0.036 0.000 0.749 377 L CB -0.533 41.574 42.059 0.080 0.000 0.893 377 L HN 0.270 nan 8.230 nan 0.000 0.432 378 I N -0.342 120.320 120.570 0.154 0.000 2.127 378 I HA -0.329 3.839 4.170 -0.003 0.000 0.241 378 I C 2.197 178.396 176.117 0.136 0.000 1.075 378 I CA 1.367 62.777 61.300 0.184 0.000 1.334 378 I CB -0.477 37.604 38.000 0.134 0.000 1.040 378 I HN 0.269 nan 8.210 nan 0.000 0.405 379 D N 0.890 121.338 120.400 0.080 0.000 2.104 379 D HA -0.184 4.455 4.640 -0.003 0.000 0.194 379 D C 2.192 178.517 176.300 0.042 0.000 0.994 379 D CA 1.416 55.450 54.000 0.057 0.000 0.830 379 D CB -0.139 40.683 40.800 0.038 0.000 0.959 379 D HN 0.131 nan 8.370 nan 0.000 0.452 380 K N -0.289 120.107 120.400 -0.006 0.000 2.062 380 K HA -0.063 4.256 4.320 -0.003 0.000 0.205 380 K C 2.089 178.682 176.600 -0.011 0.000 1.051 380 K CA 0.661 56.914 56.287 -0.057 0.000 0.941 380 K CB -0.669 31.736 32.500 -0.157 0.000 0.719 380 K HN 0.218 nan 8.250 nan 0.000 0.440 381 Y N 0.954 121.289 120.300 0.059 0.000 2.224 381 Y HA -0.177 4.371 4.550 -0.003 0.000 0.289 381 Y C 2.069 178.016 175.900 0.079 0.000 1.146 381 Y CA 1.352 59.498 58.100 0.075 0.000 1.182 381 Y CB -0.680 37.833 38.460 0.088 0.000 0.983 381 Y HN 0.184 nan 8.280 nan 0.000 0.524 382 D N -0.306 120.229 120.400 0.226 0.000 2.144 382 D HA -0.159 4.479 4.640 -0.003 0.000 0.199 382 D C 1.562 177.934 176.300 0.119 0.000 0.984 382 D CA 1.446 55.536 54.000 0.151 0.000 0.834 382 D CB -0.084 40.783 40.800 0.112 0.000 0.955 382 D HN 0.156 nan 8.370 nan 0.000 0.465 383 D N -0.217 120.239 120.400 0.095 0.000 2.117 383 D HA -0.123 4.516 4.640 -0.003 0.000 0.197 383 D C 2.207 178.554 176.300 0.078 0.000 0.987 383 D CA 1.057 55.097 54.000 0.066 0.000 0.829 383 D CB -0.324 40.497 40.800 0.035 0.000 0.961 383 D HN 0.563 nan 8.370 nan 0.000 0.460 384 I N -1.450 119.180 120.570 0.100 0.000 2.500 384 I HA -0.076 4.092 4.170 -0.003 0.000 0.252 384 I C 2.268 178.516 176.117 0.218 0.000 1.142 384 I CA 0.518 61.890 61.300 0.120 0.000 1.451 384 I CB -0.354 37.669 38.000 0.038 0.000 1.093 384 I HN -0.105 nan 8.210 nan 0.000 0.430 385 L N 1.440 122.793 121.223 0.217 0.000 2.042 385 L HA -0.208 4.130 4.340 -0.003 0.000 0.210 385 L C 2.551 179.502 176.870 0.134 0.000 1.076 385 L CA 1.926 56.877 54.840 0.185 0.000 0.749 385 L CB -0.814 41.332 42.059 0.145 0.000 0.893 385 L HN 0.259 nan 8.230 nan 0.000 0.432 386 Q N -0.210 119.655 119.800 0.109 0.000 2.297 386 Q HA 0.037 4.375 4.340 -0.003 0.000 0.204 386 Q C 2.136 178.185 176.000 0.083 0.000 0.962 386 Q CA 1.237 57.089 55.803 0.082 0.000 0.879 386 Q CB -0.519 28.258 28.738 0.065 0.000 0.947 386 Q HN 0.688 nan 8.270 nan 0.000 0.462 387 A N -0.302 122.579 122.820 0.101 0.000 2.235 387 A HA 0.338 4.656 4.320 -0.003 0.000 0.208 387 A C 1.473 179.135 177.584 0.130 0.000 1.172 387 A CA 1.099 53.196 52.037 0.099 0.000 0.786 387 A CB -0.084 18.969 19.000 0.088 0.000 0.804 387 A HN 0.415 nan 8.150 nan 0.000 0.479 388 G N -2.967 105.922 108.800 0.148 0.000 2.192 388 G HA2 -0.216 3.742 3.960 -0.003 0.000 0.193 388 G HA3 -0.216 3.742 3.960 -0.003 0.000 0.193 388 G C 0.013 175.023 174.900 0.183 0.000 0.999 388 G CA -0.099 45.083 45.100 0.137 0.000 0.659 388 G HN 0.535 nan 8.290 nan 0.000 0.503 389 W N 2.324 123.644 121.300 0.033 0.000 2.253 389 W HA 0.523 5.180 4.660 -0.004 0.000 0.322 389 W C 0.053 176.589 176.519 0.028 0.000 1.342 389 W CA 0.018 57.384 57.345 0.036 0.000 1.218 389 W CB 0.724 30.216 29.460 0.053 0.000 1.205 389 W HN 0.199 nan 8.180 nan 0.000 0.551 390 E N 4.378 124.317 120.200 -0.436 0.000 2.105 390 E HA 0.187 4.535 4.350 -0.003 0.000 0.285 390 E C -0.892 175.537 176.600 -0.286 0.000 1.055 390 E CA -0.283 55.936 56.400 -0.302 0.000 0.843 390 E CB 0.901 30.421 29.700 -0.300 0.000 1.067 390 E HN 0.161 nan 8.360 nan 0.000 0.398 391 V N 4.836 124.736 119.914 -0.023 0.000 2.461 391 V HA 0.145 4.264 4.120 -0.003 0.000 0.275 391 V C 0.704 176.753 176.094 -0.075 0.000 1.047 391 V CA -0.450 61.861 62.300 0.018 0.000 0.955 391 V CB 1.105 32.920 31.823 -0.013 0.000 0.988 391 V HN 0.774 nan 8.190 nan 0.000 0.471 392 T N 0.428 114.942 114.554 -0.068 0.000 2.934 392 T HA 0.341 4.689 4.350 -0.003 0.000 0.283 392 T C 0.919 175.571 174.700 -0.080 0.000 1.005 392 T CA -0.439 61.619 62.100 -0.070 0.000 1.041 392 T CB 1.715 70.552 68.868 -0.052 0.000 1.042 392 T HN 0.709 nan 8.240 nan 0.000 0.505 393 E N 0.264 120.425 120.200 -0.066 0.000 2.110 393 E HA -0.188 4.160 4.350 -0.003 0.000 0.193 393 E C 1.594 178.174 176.600 -0.034 0.000 0.988 393 E CA 1.305 57.670 56.400 -0.058 0.000 0.804 393 E CB -0.011 29.665 29.700 -0.040 0.000 0.745 393 E HN 0.779 nan 8.360 nan 0.000 0.458 394 E N 0.678 120.866 120.200 -0.020 0.000 2.110 394 E HA -0.181 4.167 4.350 -0.003 0.000 0.193 394 E C 1.812 178.424 176.600 0.020 0.000 0.988 394 E CA 1.310 57.710 56.400 0.001 0.000 0.804 394 E CB -0.048 29.654 29.700 0.002 0.000 0.745 394 E HN 0.358 nan 8.360 nan 0.000 0.458 395 E N 0.070 120.282 120.200 0.019 0.000 2.072 395 E HA -0.122 4.227 4.350 -0.003 0.000 0.191 395 E C 2.054 178.695 176.600 0.068 0.000 0.985 395 E CA 0.801 57.238 56.400 0.061 0.000 0.801 395 E CB -0.119 29.634 29.700 0.088 0.000 0.750 395 E HN 0.254 nan 8.360 nan 0.000 0.452 396 I N 1.267 121.822 120.570 -0.025 0.000 2.179 396 I HA -0.310 3.858 4.170 -0.003 0.000 0.242 396 I C 2.284 178.457 176.117 0.093 0.000 1.088 396 I CA 1.299 62.591 61.300 -0.013 0.000 1.357 396 I CB -0.227 37.674 38.000 -0.164 0.000 1.051 396 I HN 0.015 nan 8.210 nan 0.000 0.409 397 K N 0.308 120.739 120.400 0.052 0.000 2.063 397 K HA -0.225 4.093 4.320 -0.003 0.000 0.208 397 K C 2.287 178.938 176.600 0.085 0.000 1.048 397 K CA 1.290 57.615 56.287 0.062 0.000 0.928 397 K CB -0.266 32.254 32.500 0.032 0.000 0.713 397 K HN 0.261 nan 8.250 nan 0.000 0.442 398 R N 1.334 121.884 120.500 0.083 0.000 2.070 398 R HA -0.180 4.159 4.340 -0.003 0.000 0.233 398 R C 1.384 177.752 176.300 0.114 0.000 1.137 398 R CA 2.131 58.285 56.100 0.090 0.000 0.945 398 R CB -0.182 30.169 30.300 0.084 0.000 0.845 398 R HN 0.134 nan 8.270 nan 0.000 0.430 399 D N 0.102 120.590 120.400 0.147 0.000 2.117 399 D HA -0.131 4.507 4.640 -0.003 0.000 0.197 399 D C 1.997 178.384 176.300 0.146 0.000 0.987 399 D CA 1.191 55.283 54.000 0.155 0.000 0.829 399 D CB -0.235 40.712 40.800 0.246 0.000 0.961 399 D HN 0.123 nan 8.370 nan 0.000 0.460 400 V N 1.340 121.374 119.914 0.200 0.000 2.427 400 V HA -0.206 3.913 4.120 -0.003 0.000 0.248 400 V C 2.494 178.762 176.094 0.290 0.000 1.051 400 V CA 1.658 64.126 62.300 0.279 0.000 1.048 400 V CB -0.679 31.298 31.823 0.257 0.000 0.666 400 V HN 0.182 nan 8.190 nan 0.000 0.456 401 A N -0.233 122.695 122.820 0.180 0.000 1.902 401 A HA -0.245 4.074 4.320 -0.003 0.000 0.217 401 A C 2.019 179.688 177.584 0.142 0.000 1.181 401 A CA 1.943 54.073 52.037 0.155 0.000 0.623 401 A CB -0.628 18.435 19.000 0.104 0.000 0.818 401 A HN 0.513 nan 8.150 nan 0.000 0.443 402 D N 0.089 120.549 120.400 0.100 0.000 2.116 402 D HA -0.146 4.492 4.640 -0.003 0.000 0.193 402 D C 1.922 178.214 176.300 -0.013 0.000 0.998 402 D CA 1.271 55.303 54.000 0.055 0.000 0.836 402 D CB -0.328 40.491 40.800 0.033 0.000 0.951 402 D HN 0.460 nan 8.370 nan 0.000 0.449 403 L N -0.924 120.252 121.223 -0.079 0.000 2.109 403 L HA -0.091 4.247 4.340 -0.003 0.000 0.207 403 L C 2.025 178.675 176.870 -0.367 0.000 1.086 403 L CA 0.736 55.382 54.840 -0.323 0.000 0.760 403 L CB -0.199 41.580 42.059 -0.468 0.000 0.910 403 L HN -0.035 nan 8.230 nan 0.000 0.437 404 F N -2.429 117.510 119.950 -0.018 0.000 2.754 404 F HA 0.053 4.577 4.527 -0.004 0.000 0.297 404 F C 2.222 177.999 175.800 -0.038 0.000 1.122 404 F CA 0.508 58.489 58.000 -0.032 0.000 1.400 404 F CB 0.464 39.429 39.000 -0.057 0.000 1.117 404 F HN -0.061 nan 8.300 nan 0.000 0.587 405 S N -1.196 114.609 115.700 0.175 0.000 3.640 405 S HA 0.147 4.615 4.470 -0.003 0.000 0.246 405 S C 1.788 176.563 174.600 0.291 0.000 1.133 405 S CA -0.172 58.164 58.200 0.226 0.000 0.882 405 S CB -0.099 63.252 63.200 0.252 0.000 1.015 405 S HN 0.060 nan 8.310 nan 0.000 0.469 406 R N 1.499 122.138 120.500 0.232 0.000 2.115 406 R HA 0.169 4.507 4.340 -0.003 0.000 0.226 406 R C 1.650 178.061 176.300 0.184 0.000 1.100 406 R CA 1.345 57.592 56.100 0.244 0.000 0.980 406 R CB -0.322 30.077 30.300 0.165 0.000 0.875 406 R HN 0.338 nan 8.270 nan 0.000 0.445 407 N N 0.862 119.628 118.700 0.110 0.000 2.104 407 N HA -0.201 4.537 4.740 -0.003 0.000 0.190 407 N C 1.413 176.982 175.510 0.097 0.000 1.024 407 N CA 1.216 54.311 53.050 0.075 0.000 0.853 407 N CB -0.345 38.139 38.487 -0.004 0.000 1.008 407 N HN 0.127 nan 8.380 nan 0.000 0.424 408 F N -0.076 119.817 119.950 -0.096 0.000 2.075 408 F HA -0.114 4.412 4.527 -0.002 0.000 0.297 408 F C 1.912 177.594 175.800 -0.198 0.000 1.113 408 F CA 1.344 59.207 58.000 -0.229 0.000 1.218 408 F CB -0.625 38.088 39.000 -0.478 0.000 0.984 408 F HN 0.032 nan 8.300 nan 0.000 0.472 409 W N 0.661 121.968 121.300 0.012 0.000 2.358 409 W HA -0.100 4.560 4.660 -0.000 0.000 0.303 409 W C 2.819 179.266 176.519 -0.120 0.000 1.208 409 W CA 1.393 58.665 57.345 -0.121 0.000 1.274 409 W CB -0.522 28.944 29.460 0.009 0.000 1.138 409 W HN -0.094 nan 8.180 nan 0.000 0.515 410 R N -0.101 120.498 120.500 0.166 0.000 2.073 410 R HA -0.218 4.120 4.340 -0.003 0.000 0.234 410 R C 2.172 178.509 176.300 0.061 0.000 1.134 410 R CA 1.850 58.017 56.100 0.110 0.000 0.952 410 R CB -0.982 29.392 30.300 0.123 0.000 0.850 410 R HN 0.189 nan 8.270 nan 0.000 0.433 411 F N 1.202 121.079 119.950 -0.120 0.000 2.134 411 F HA -0.177 4.348 4.527 -0.003 0.000 0.299 411 F C 2.063 177.741 175.800 -0.204 0.000 1.097 411 F CA 1.703 59.615 58.000 -0.148 0.000 1.264 411 F CB -0.209 38.696 39.000 -0.159 0.000 1.001 411 F HN -0.037 nan 8.300 nan 0.000 0.479 412 V N -1.354 118.369 119.914 -0.319 0.000 3.380 412 V HA 0.316 4.434 4.120 -0.003 0.000 0.268 412 V C 1.345 177.325 176.094 -0.190 0.000 1.168 412 V CA 0.613 62.702 62.300 -0.351 0.000 1.156 412 V CB -1.115 30.394 31.823 -0.523 0.000 0.785 412 V HN 0.655 nan 8.190 nan 0.000 0.487 413 G N 0.348 109.076 108.800 -0.121 0.000 2.324 413 G HA2 -0.256 3.703 3.960 -0.003 0.000 0.292 413 G HA3 -0.256 3.703 3.960 -0.003 0.000 0.292 413 G C 0.006 174.912 174.900 0.010 0.000 1.079 413 G CA 0.712 45.778 45.100 -0.056 0.000 1.026 413 G HN 0.818 nan 8.290 nan 0.000 0.506 414 R N -1.194 119.361 120.500 0.091 0.000 2.781 414 R HA 0.513 4.851 4.340 -0.003 0.000 0.268 414 R C -1.171 175.191 176.300 0.103 0.000 1.047 414 R CA -1.032 55.148 56.100 0.134 0.000 0.925 414 R CB 0.871 31.312 30.300 0.235 0.000 1.246 414 R HN 0.176 nan 8.270 nan 0.000 0.456 415 N N 0.823 119.453 118.700 -0.117 0.000 2.284 415 N HA 0.157 4.895 4.740 -0.003 0.000 0.300 415 N C -1.374 173.590 175.510 -0.911 0.000 1.047 415 N CA -0.504 52.320 53.050 -0.377 0.000 0.821 415 N CB 1.638 40.002 38.487 -0.205 0.000 1.337 415 N HN 0.541 nan 8.380 nan 0.000 0.482 416 D N -0.662 118.976 120.400 -1.270 0.000 2.414 416 D HA -0.035 4.603 4.640 -0.003 0.000 0.251 416 D C 1.143 177.201 176.300 -0.403 0.000 1.252 416 D CA 0.160 53.401 54.000 -1.265 0.000 0.999 416 D CB 0.380 40.555 40.800 -1.042 0.000 1.093 416 D HN 0.579 nan 8.370 nan 0.000 0.515 417 H N -0.904 118.039 119.070 -0.212 0.000 2.353 417 H HA -0.110 4.444 4.556 -0.002 0.000 0.300 417 H C 1.654 176.924 175.328 -0.097 0.000 1.090 417 H CA 1.532 57.533 56.048 -0.078 0.000 1.327 417 H CB 0.234 29.990 29.762 -0.009 0.000 1.383 417 H HN 0.182 nan 8.280 nan 0.000 0.508 418 V N 0.541 120.278 119.914 -0.296 0.000 2.515 418 V HA -0.185 3.933 4.120 -0.003 0.000 0.250 418 V C 2.410 178.377 176.094 -0.211 0.000 1.058 418 V CA 1.990 64.103 62.300 -0.311 0.000 1.064 418 V CB -0.543 31.159 31.823 -0.202 0.000 0.675 418 V HN 0.507 nan 8.190 nan 0.000 0.461 419 T N -0.678 113.763 114.554 -0.189 0.000 2.942 419 T HA -0.088 4.261 4.350 -0.003 0.000 0.265 419 T C 2.126 176.754 174.700 -0.120 0.000 1.062 419 T CA 1.489 63.500 62.100 -0.148 0.000 1.139 419 T CB -0.070 68.698 68.868 -0.167 0.000 0.883 419 T HN 0.474 nan 8.240 nan 0.000 0.468 420 S N 1.026 116.656 115.700 -0.117 0.000 2.387 420 S HA -0.019 4.449 4.470 -0.003 0.000 0.226 420 S C 2.246 176.825 174.600 -0.036 0.000 1.026 420 S CA 0.560 58.725 58.200 -0.057 0.000 0.972 420 S CB -0.249 62.944 63.200 -0.013 0.000 0.814 420 S HN 0.273 nan 8.310 nan 0.000 0.477 421 V N 1.933 121.813 119.914 -0.057 0.000 2.809 421 V HA -0.079 4.039 4.120 -0.003 0.000 0.256 421 V C 2.132 178.192 176.094 -0.056 0.000 1.080 421 V CA 1.341 63.612 62.300 -0.048 0.000 1.102 421 V CB -0.505 31.265 31.823 -0.088 0.000 0.705 421 V HN 0.393 nan 8.190 nan 0.000 0.475 422 K N 0.192 120.548 120.400 -0.072 0.000 2.044 422 K HA 0.105 4.424 4.320 -0.003 0.000 0.204 422 K C 1.025 177.600 176.600 -0.041 0.000 1.049 422 K CA 1.199 57.452 56.287 -0.057 0.000 0.945 422 K CB -0.252 32.209 32.500 -0.065 0.000 0.724 422 K HN 0.462 nan 8.250 nan 0.000 0.440 423 V N 0.000 119.889 119.914 -0.042 0.000 2.409 423 V HA 0.000 4.118 4.120 -0.003 0.000 0.244 423 V CA 0.000 62.281 62.300 -0.031 0.000 1.235 423 V CB 0.000 31.802 31.823 -0.035 0.000 1.184 423 V HN 0.000 nan 8.190 nan 0.000 0.556