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 2w7s_1_D DATA FIRST_RESID 1 DATA SEQUENCE EKNVKEITDA TKEPYNSVVA FVGGTGVVVG KNTIVTNKHI AXXNDIFKNR DATA SEQUENCE VSAHHSXXXX GGGNYDVKDI VEYPGKEDLA IVHVHETSTE GLNFNKNVSY DATA SEQUENCE TKFADGAKVK DRISVIGYPK GAQTKYKMFE STGTINHISG TFMEFDAYAQ DATA SEQUENCE PGNSGSPVLN SKHELIGILY AGSGKDESEK NFGVYFTPQL KEFIQNNIEK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.644 176.600 0.074 0.000 1.382 1 E CA 0.000 56.434 56.400 0.056 0.000 0.976 1 E CB 0.000 29.736 29.700 0.060 0.000 0.812 2 K N 3.363 123.766 120.400 0.005 0.000 2.499 2 K HA 0.302 4.622 4.320 -0.000 0.000 0.215 2 K C -0.806 175.751 176.600 -0.072 0.000 1.041 2 K CA -0.308 55.925 56.287 -0.091 0.000 1.031 2 K CB 0.636 32.995 32.500 -0.234 0.000 1.479 2 K HN 0.339 nan 8.250 nan 0.000 0.518 3 N N 2.299 120.996 118.700 -0.005 0.000 2.762 3 N HA 0.131 4.870 4.740 -0.000 0.000 0.252 3 N C -1.637 173.899 175.510 0.043 0.000 1.269 3 N CA -0.329 52.725 53.050 0.008 0.000 0.799 3 N CB 1.302 39.804 38.487 0.024 0.000 1.173 3 N HN 0.144 nan 8.380 nan 0.000 0.516 4 V N 0.816 120.749 119.914 0.032 0.000 2.444 4 V HA 0.849 4.968 4.120 -0.000 0.000 0.294 4 V C -0.718 175.452 176.094 0.127 0.000 1.022 4 V CA -0.272 62.088 62.300 0.099 0.000 0.850 4 V CB 0.925 32.818 31.823 0.117 0.000 0.992 4 V HN 0.464 nan 8.190 nan 0.000 0.426 5 K N 3.850 124.336 120.400 0.144 0.000 2.259 5 K HA 0.658 4.977 4.320 -0.000 0.000 0.252 5 K C -0.137 176.522 176.600 0.099 0.000 0.936 5 K CA -0.438 55.920 56.287 0.118 0.000 0.810 5 K CB 1.690 nan 32.500 nan 0.000 1.143 5 K HN 0.993 nan 8.250 nan 0.000 0.427 6 E N 1.509 121.701 120.200 -0.015 0.000 2.384 6 E HA 0.151 4.501 4.350 -0.000 0.000 0.266 6 E C -0.782 175.591 176.600 -0.378 0.000 1.012 6 E CA -0.172 55.929 56.400 -0.498 0.000 0.901 6 E CB 0.340 29.668 29.700 -0.620 0.000 0.967 6 E HN 0.516 nan 8.360 nan 0.000 0.435 7 I N 5.089 125.381 120.570 -0.464 0.000 2.269 7 I HA 0.010 4.180 4.170 -0.000 0.000 0.293 7 I C 1.218 177.106 176.117 -0.381 0.000 1.106 7 I CA -0.096 60.928 61.300 -0.460 0.000 1.248 7 I CB 1.039 38.656 38.000 -0.639 0.000 1.444 7 I HN 0.586 nan 8.210 nan 0.000 0.497 8 T N 2.490 116.865 114.554 -0.297 0.000 2.904 8 T HA -0.104 4.246 4.350 -0.000 0.000 0.267 8 T C 0.466 175.058 174.700 -0.180 0.000 1.059 8 T CA 1.128 63.096 62.100 -0.219 0.000 1.137 8 T CB -0.193 68.578 68.868 -0.162 0.000 0.879 8 T HN 0.552 nan 8.240 nan 0.000 0.467 9 D N 0.203 120.485 120.400 -0.196 0.000 2.542 9 D HA 0.498 5.138 4.640 -0.000 0.000 0.252 9 D C -0.410 175.787 176.300 -0.173 0.000 1.222 9 D CA -0.692 53.219 54.000 -0.148 0.000 0.895 9 D CB 1.095 41.825 40.800 -0.117 0.000 1.207 9 D HN 0.021 nan 8.370 nan 0.000 0.558 10 A N 3.091 125.839 122.820 -0.121 0.000 2.708 10 A HA 0.251 4.570 4.320 -0.000 0.000 0.293 10 A C 1.324 178.746 177.584 -0.270 0.000 1.303 10 A CA -0.275 51.698 52.037 -0.107 0.000 0.949 10 A CB -0.176 18.838 19.000 0.022 0.000 1.121 10 A HN 0.558 nan 8.150 nan 0.000 0.542 11 T N 0.496 114.910 114.554 -0.234 0.000 2.904 11 T HA 0.142 4.491 4.350 -0.000 0.000 0.267 11 T C 1.307 175.846 174.700 -0.269 0.000 1.059 11 T CA 1.836 63.752 62.100 -0.307 0.000 1.137 11 T CB -0.178 68.606 68.868 -0.139 0.000 0.879 11 T HN 0.733 nan 8.240 nan 0.000 0.467 12 K N 1.621 121.936 120.400 -0.143 0.000 2.245 12 K HA 0.509 4.829 4.320 -0.000 0.000 0.234 12 K C -0.224 176.315 176.600 -0.102 0.000 1.021 12 K CA -0.807 55.417 56.287 -0.105 0.000 0.898 12 K CB 0.349 32.813 32.500 -0.060 0.000 1.163 12 K HN 0.433 nan 8.250 nan 0.000 0.459 13 E N 1.321 121.435 120.200 -0.143 0.000 2.383 13 E HA 0.123 4.473 4.350 -0.000 0.000 0.264 13 E C -1.662 174.710 176.600 -0.379 0.000 1.050 13 E CA -1.558 54.713 56.400 -0.214 0.000 0.896 13 E CB 0.907 30.503 29.700 -0.173 0.000 0.982 13 E HN 0.506 nan 8.360 nan 0.000 0.424 14 P HA 0.010 nan 4.420 nan 0.000 0.262 14 P C 0.125 177.204 177.300 -0.368 0.000 1.304 14 P CA 0.400 63.231 63.100 -0.448 0.000 0.859 14 P CB 0.145 31.580 31.700 -0.443 0.000 1.310 15 Y N 1.978 122.195 120.300 -0.138 0.000 2.352 15 Y HA -0.118 4.431 4.550 -0.000 0.000 0.292 15 Y C 2.166 178.026 175.900 -0.066 0.000 1.136 15 Y CA 1.231 59.274 58.100 -0.095 0.000 1.227 15 Y CB -1.312 37.076 38.460 -0.120 0.000 0.991 15 Y HN 0.131 nan 8.280 nan 0.000 0.545 16 N N -0.189 118.487 118.700 -0.040 0.000 2.521 16 N HA -0.080 4.660 4.740 -0.000 0.000 0.188 16 N C 0.893 176.435 175.510 0.053 0.000 1.146 16 N CA 0.975 53.961 53.050 -0.108 0.000 0.893 16 N CB -0.570 37.716 38.487 -0.336 0.000 0.975 16 N HN 0.337 nan 8.380 nan 0.000 0.451 17 S N -1.451 114.272 115.700 0.039 0.000 2.540 17 S HA 0.216 4.686 4.470 -0.000 0.000 0.218 17 S C 0.357 175.039 174.600 0.138 0.000 0.977 17 S CA -0.588 57.653 58.200 0.068 0.000 0.918 17 S CB -0.075 63.145 63.200 0.033 0.000 0.806 17 S HN -0.011 nan 8.310 nan 0.000 0.496 18 V N 3.360 123.385 119.914 0.185 0.000 2.498 18 V HA 0.539 4.658 4.120 -0.000 0.000 0.279 18 V C 0.249 176.532 176.094 0.316 0.000 1.048 18 V CA -0.600 61.854 62.300 0.256 0.000 0.967 18 V CB 1.061 33.043 31.823 0.265 0.000 0.988 18 V HN 0.453 nan 8.190 nan 0.000 0.473 19 V N 2.247 122.342 119.914 0.302 0.000 2.815 19 V HA 0.996 5.115 4.120 -0.000 0.000 0.314 19 V C 0.051 176.227 176.094 0.136 0.000 1.064 19 V CA -0.966 61.439 62.300 0.175 0.000 0.952 19 V CB 1.760 33.605 31.823 0.038 0.000 1.020 19 V HN 0.983 nan 8.190 nan 0.000 0.439 20 A N 3.301 125.976 122.820 -0.241 0.000 2.276 20 A HA 0.855 5.175 4.320 -0.000 0.000 0.316 20 A C -0.773 176.543 177.584 -0.447 0.000 1.229 20 A CA -0.428 51.278 52.037 -0.552 0.000 0.851 20 A CB 0.173 18.441 19.000 -1.220 0.000 1.165 20 A HN 0.750 nan 8.150 nan 0.000 0.513 21 F N 1.362 121.210 119.950 -0.169 0.000 2.457 21 F HA 0.374 4.901 4.527 -0.001 0.000 0.330 21 F C 1.881 177.593 175.800 -0.147 0.000 1.069 21 F CA -0.137 57.785 58.000 -0.131 0.000 1.009 21 F CB 1.351 40.326 39.000 -0.041 0.000 1.276 21 F HN 0.470 nan 8.300 nan 0.000 0.492 22 V N -0.435 119.524 119.914 0.075 0.000 2.282 22 V HA -0.162 3.958 4.120 -0.000 0.000 0.249 22 V C 1.635 177.856 176.094 0.211 0.000 1.057 22 V CA 2.154 64.488 62.300 0.056 0.000 1.032 22 V CB -1.611 30.223 31.823 0.018 0.000 0.645 22 V HN 0.946 nan 8.190 nan 0.000 0.447 23 G N -0.818 108.091 108.800 0.181 0.000 3.233 23 G HA2 0.601 4.561 3.960 -0.000 0.000 0.234 23 G HA3 0.601 4.561 3.960 -0.000 0.000 0.234 23 G C 0.337 175.349 174.900 0.187 0.000 1.137 23 G CA 0.585 45.789 45.100 0.173 0.000 0.763 23 G HN 1.130 nan 8.290 nan 0.000 0.549 24 G N -1.071 107.864 108.800 0.225 0.000 2.500 24 G HA2 0.506 4.466 3.960 -0.000 0.000 0.299 24 G HA3 0.506 4.466 3.960 -0.000 0.000 0.299 24 G C -1.354 173.751 174.900 0.342 0.000 1.242 24 G CA -0.144 45.094 45.100 0.230 0.000 0.859 24 G HN 0.217 nan 8.290 nan 0.000 0.481 25 T N -1.128 113.624 114.554 0.331 0.000 2.901 25 T HA 0.833 5.183 4.350 -0.000 0.000 0.293 25 T C -0.040 174.913 174.700 0.422 0.000 1.084 25 T CA 0.129 62.502 62.100 0.455 0.000 1.008 25 T CB 1.907 71.036 68.868 0.436 0.000 1.170 25 T HN 1.578 nan 8.240 nan 0.000 0.509 26 G N -0.524 108.576 108.800 0.500 0.000 2.687 26 G HA2 0.682 4.642 3.960 -0.000 0.000 0.291 26 G HA3 0.682 4.642 3.960 -0.000 0.000 0.291 26 G C -2.002 173.100 174.900 0.336 0.000 1.420 26 G CA -0.593 44.768 45.100 0.434 0.000 0.796 26 G HN 0.780 nan 8.290 nan 0.000 0.485 27 V N -0.178 119.903 119.914 0.278 0.000 2.808 27 V HA 0.606 4.726 4.120 -0.000 0.000 0.308 27 V C -0.690 175.519 176.094 0.191 0.000 1.099 27 V CA -0.638 61.792 62.300 0.218 0.000 0.920 27 V CB 1.872 33.806 31.823 0.185 0.000 1.014 27 V HN 0.733 nan 8.190 nan 0.000 0.425 28 V N 7.151 127.172 119.914 0.178 0.000 2.555 28 V HA 0.217 4.337 4.120 -0.000 0.000 0.286 28 V C 0.983 177.138 176.094 0.102 0.000 1.044 28 V CA 0.683 63.093 62.300 0.183 0.000 1.026 28 V CB 1.246 33.207 31.823 0.230 0.000 0.981 28 V HN 0.991 nan 8.190 nan 0.000 0.480 29 V N 1.335 121.250 119.914 0.002 0.000 3.432 29 V HA 0.824 4.944 4.120 -0.000 0.000 0.298 29 V C 0.566 176.480 176.094 -0.300 0.000 1.464 29 V CA 0.624 62.841 62.300 -0.137 0.000 1.046 29 V CB 0.005 31.728 31.823 -0.167 0.000 0.887 29 V HN 1.092 nan 8.190 nan 0.000 0.441 30 G N 0.078 108.557 108.800 -0.535 0.000 2.322 30 G HA2 0.292 4.252 3.960 -0.000 0.000 0.295 30 G HA3 0.292 4.252 3.960 -0.000 0.000 0.295 30 G C -1.256 173.080 174.900 -0.941 0.000 1.369 30 G CA -0.603 43.888 45.100 -1.015 0.000 0.821 30 G HN 0.272 nan 8.290 nan 0.000 0.536 31 K N 0.810 120.790 120.400 -0.700 0.000 2.466 31 K HA 0.002 4.322 4.320 -0.000 0.000 0.278 31 K C 0.552 177.140 176.600 -0.021 0.000 1.048 31 K CA 0.804 56.991 56.287 -0.165 0.000 1.088 31 K CB -0.136 32.337 32.500 -0.045 0.000 0.884 31 K HN 0.525 nan 8.250 nan 0.000 0.478 32 N N 1.683 120.475 118.700 0.154 0.000 2.681 32 N HA -0.171 4.569 4.740 -0.000 0.000 0.250 32 N C -1.131 174.275 175.510 -0.173 0.000 1.133 32 N CA 1.668 54.618 53.050 -0.168 0.000 0.732 32 N CB -1.243 37.148 38.487 -0.159 0.000 1.107 32 N HN 0.596 nan 8.380 nan 0.000 0.559 33 T N 0.799 115.344 114.554 -0.015 0.000 2.812 33 T HA 0.730 5.080 4.350 -0.000 0.000 0.282 33 T C 0.476 175.176 174.700 -0.001 0.000 0.990 33 T CA -0.427 61.655 62.100 -0.030 0.000 0.960 33 T CB 1.864 70.713 68.868 -0.030 0.000 0.948 33 T HN 0.042 nan 8.240 nan 0.000 0.438 34 I N 2.762 123.319 120.570 -0.022 0.000 2.689 34 I HA 0.607 4.776 4.170 -0.000 0.000 0.299 34 I C -0.270 175.891 176.117 0.074 0.000 1.059 34 I CA -1.343 60.012 61.300 0.092 0.000 1.055 34 I CB 2.233 40.343 38.000 0.183 0.000 1.243 34 I HN 0.396 nan 8.210 nan 0.000 0.425 35 V N 1.327 121.322 119.914 0.136 0.000 2.581 35 V HA 0.908 5.028 4.120 -0.000 0.000 0.303 35 V C -0.412 175.786 176.094 0.173 0.000 1.041 35 V CA -0.076 62.314 62.300 0.149 0.000 0.907 35 V CB 1.526 33.468 31.823 0.200 0.000 0.994 35 V HN 0.894 nan 8.190 nan 0.000 0.442 36 T N 1.709 116.324 114.554 0.102 0.000 2.653 36 T HA 0.374 4.723 4.350 -0.000 0.000 0.306 36 T C -1.159 173.532 174.700 -0.014 0.000 1.426 36 T CA -0.708 61.395 62.100 0.006 0.000 1.008 36 T CB 1.674 70.391 68.868 -0.252 0.000 1.692 36 T HN 0.870 nan 8.240 nan 0.000 0.483 37 N N 1.324 119.959 118.700 -0.107 0.000 2.483 37 N HA 0.344 5.083 4.740 -0.000 0.000 0.269 37 N C 0.965 176.386 175.510 -0.148 0.000 1.209 37 N CA -0.329 52.671 53.050 -0.083 0.000 0.969 37 N CB 0.816 39.227 38.487 -0.127 0.000 1.173 37 N HN 0.532 nan 8.380 nan 0.000 0.475 38 K N 0.293 120.684 120.400 -0.014 0.000 2.057 38 K HA -0.171 4.148 4.320 -0.000 0.000 0.207 38 K C 1.742 178.338 176.600 -0.006 0.000 1.049 38 K CA 1.198 57.491 56.287 0.010 0.000 0.931 38 K CB -0.210 32.333 32.500 0.071 0.000 0.714 38 K HN 0.613 nan 8.250 nan 0.000 0.440 39 H N 0.515 119.587 119.070 0.002 0.000 2.423 39 H HA -0.026 4.529 4.556 -0.001 0.000 0.297 39 H C 1.804 177.115 175.328 -0.028 0.000 1.075 39 H CA 0.883 56.934 56.048 0.006 0.000 1.342 39 H CB -0.120 29.661 29.762 0.032 0.000 1.395 39 H HN 0.056 nan 8.280 nan 0.000 0.530 40 I N 1.956 122.196 120.570 -0.550 0.000 2.286 40 I HA 0.017 4.186 4.170 -0.000 0.000 0.245 40 I C 2.002 177.865 176.117 -0.423 0.000 1.104 40 I CA 0.549 61.558 61.300 -0.485 0.000 1.397 40 I CB -1.409 36.174 38.000 -0.695 0.000 1.072 40 I HN 0.240 nan 8.210 nan 0.000 0.417 45 D N 2.165 122.577 120.400 0.020 0.000 2.220 45 D HA -0.193 4.447 4.640 -0.000 0.000 0.198 45 D C 1.807 178.062 176.300 -0.076 0.000 1.001 45 D CA 2.134 56.127 54.000 -0.011 0.000 0.875 45 D CB -0.604 nan 40.800 nan 0.000 0.921 45 D HN 0.604 nan 8.370 nan 0.000 0.454 46 I N -4.433 116.014 120.570 -0.205 0.000 2.676 46 I HA 0.189 4.359 4.170 -0.000 0.000 0.259 46 I C 0.179 176.013 176.117 -0.472 0.000 1.194 46 I CA 0.319 61.373 61.300 -0.410 0.000 1.473 46 I CB -0.140 37.474 38.000 -0.643 0.000 1.096 46 I HN 0.108 nan 8.210 nan 0.000 0.443 47 F N 2.347 122.316 119.950 0.031 0.000 2.458 47 F HA 0.472 4.999 4.527 -0.000 0.000 0.336 47 F C 0.512 176.332 175.800 0.033 0.000 1.114 47 F CA -1.245 56.774 58.000 0.032 0.000 0.987 47 F CB 0.972 39.995 39.000 0.038 0.000 1.130 47 F HN -0.261 nan 8.300 nan 0.000 0.458 48 K N 2.501 123.028 120.400 0.210 0.000 2.430 48 K HA -0.046 4.274 4.320 -0.000 0.000 0.280 48 K C -0.339 176.341 176.600 0.132 0.000 1.063 48 K CA 0.107 56.472 56.287 0.131 0.000 1.071 48 K CB 0.169 32.722 32.500 0.089 0.000 0.899 48 K HN 0.510 nan 8.250 nan 0.000 0.473 49 N N 3.842 122.618 118.700 0.126 0.000 2.452 49 N HA 0.022 4.762 4.740 -0.000 0.000 0.266 49 N C -0.377 175.191 175.510 0.097 0.000 1.175 49 N CA 0.037 53.166 53.050 0.132 0.000 0.945 49 N CB 0.381 38.952 38.487 0.140 0.000 1.063 49 N HN 0.562 nan 8.380 nan 0.000 0.472 50 R N 0.529 121.064 120.500 0.059 0.000 2.752 50 R HA 0.710 5.050 4.340 -0.000 0.000 0.271 50 R C -1.513 174.680 176.300 -0.178 0.000 1.026 50 R CA -1.017 55.069 56.100 -0.022 0.000 0.901 50 R CB 0.584 30.871 30.300 -0.022 0.000 1.243 50 R HN 0.086 nan 8.270 nan 0.000 0.463 51 V N -1.630 118.143 119.914 -0.234 0.000 2.769 51 V HA 0.732 4.852 4.120 -0.000 0.000 0.312 51 V C -0.584 175.388 176.094 -0.204 0.000 1.061 51 V CA -0.766 61.272 62.300 -0.437 0.000 0.931 51 V CB 1.754 33.263 31.823 -0.524 0.000 1.010 51 V HN 0.793 nan 8.190 nan 0.000 0.433 52 S N 2.628 118.159 115.700 -0.282 0.000 2.456 52 S HA 0.751 5.221 4.470 -0.000 0.000 0.316 52 S C 0.133 174.682 174.600 -0.085 0.000 1.089 52 S CA 0.030 58.131 58.200 -0.165 0.000 1.101 52 S CB 0.724 63.743 63.200 -0.303 0.000 0.995 52 S HN 1.815 nan 8.310 nan 0.000 0.468 53 A N 5.479 128.304 122.820 0.009 0.000 2.396 53 A HA 0.356 4.676 4.320 -0.000 0.000 0.279 53 A C 0.945 178.306 177.584 -0.371 0.000 1.165 53 A CA 0.052 52.030 52.037 -0.098 0.000 0.824 53 A CB -0.592 18.363 19.000 -0.075 0.000 1.100 53 A HN 1.613 nan 8.150 nan 0.000 0.516 54 H N 2.110 121.280 119.070 0.166 0.000 2.445 54 H HA -0.230 4.326 4.556 -0.000 0.000 0.322 54 H C 0.105 175.572 175.328 0.232 0.000 1.053 54 H CA 0.919 57.097 56.048 0.217 0.000 1.109 54 H CB -2.009 27.827 29.762 0.123 0.000 1.546 54 H HN 0.857 nan 8.280 nan 0.000 0.397 55 H N 0.648 119.838 119.070 0.201 0.000 2.948 55 H HA 0.287 4.843 4.556 -0.000 0.000 0.351 55 H C -0.252 175.253 175.328 0.296 0.000 1.079 55 H CA 1.167 57.320 56.048 0.174 0.000 1.407 55 H CB 1.097 30.893 29.762 0.056 0.000 1.373 55 H HN 0.530 nan 8.280 nan 0.000 0.605 62 G N -0.555 108.252 108.800 0.011 0.000 5.356 62 G HA2 0.450 4.410 3.960 -0.000 0.000 0.309 62 G HA3 0.450 4.410 3.960 -0.000 0.000 0.309 62 G C 1.795 176.711 174.900 0.028 0.000 1.451 62 G CA 1.606 46.544 45.100 -0.270 0.000 0.978 62 G HN 3.053 nan 8.290 nan 0.000 0.771 63 G N -0.832 107.949 108.800 -0.032 0.000 2.570 63 G HA2 0.354 4.314 3.960 -0.000 0.000 0.686 63 G HA3 0.354 4.314 3.960 -0.000 0.000 0.686 63 G C -0.972 173.795 174.900 -0.221 0.000 1.257 63 G CA 0.396 45.397 45.100 -0.166 0.000 0.846 63 G HN 1.444 nan 8.290 nan 0.000 0.627 64 N N -0.329 118.136 118.700 -0.392 0.000 2.430 64 N HA 0.721 5.461 4.740 -0.000 0.000 0.292 64 N C -1.104 174.108 175.510 -0.497 0.000 1.051 64 N CA -0.201 52.675 53.050 -0.289 0.000 0.917 64 N CB 1.039 39.412 38.487 -0.190 0.000 1.164 64 N HN 0.488 nan 8.380 nan 0.000 0.484 65 Y N -0.097 120.179 120.300 -0.040 0.000 2.361 65 Y HA 0.277 4.827 4.550 -0.001 0.000 0.337 65 Y C -0.132 175.747 175.900 -0.034 0.000 0.965 65 Y CA -1.082 57.008 58.100 -0.018 0.000 1.091 65 Y CB 1.354 39.804 38.460 -0.015 0.000 1.182 65 Y HN 0.327 nan 8.280 nan 0.000 0.450 66 D N 2.034 122.521 120.400 0.146 0.000 2.414 66 D HA 0.093 4.732 4.640 -0.000 0.000 0.242 66 D C -0.317 176.079 176.300 0.161 0.000 1.129 66 D CA 0.179 54.273 54.000 0.157 0.000 0.885 66 D CB 1.632 42.553 40.800 0.202 0.000 1.198 66 D HN 0.186 nan 8.370 nan 0.000 0.437 67 V N 3.554 123.529 119.914 0.102 0.000 2.470 67 V HA -0.010 4.110 4.120 -0.000 0.000 0.276 67 V C 1.652 177.748 176.094 0.002 0.000 1.040 67 V CA 0.149 62.473 62.300 0.039 0.000 1.008 67 V CB 1.286 33.157 31.823 0.080 0.000 0.990 67 V HN 0.531 nan 8.190 nan 0.000 0.477 68 K N 3.392 123.670 120.400 -0.203 0.000 2.067 68 K HA 0.035 4.355 4.320 -0.000 0.000 0.203 68 K C 0.307 176.845 176.600 -0.103 0.000 1.048 68 K CA 1.444 57.496 56.287 -0.393 0.000 0.954 68 K CB 0.377 32.423 32.500 -0.756 0.000 0.737 68 K HN 1.016 nan 8.250 nan 0.000 0.444 69 D N -1.944 118.437 120.400 -0.032 0.000 2.725 69 D HA 0.319 4.958 4.640 -0.000 0.000 0.292 69 D C -1.144 175.184 176.300 0.046 0.000 1.288 69 D CA -0.751 53.270 54.000 0.035 0.000 0.784 69 D CB 1.068 41.900 40.800 0.053 0.000 1.308 69 D HN 0.001 nan 8.370 nan 0.000 0.429 70 I N 0.061 120.658 120.570 0.046 0.000 2.686 70 I HA 0.525 4.695 4.170 -0.000 0.000 0.295 70 I C -1.127 175.015 176.117 0.043 0.000 1.114 70 I CA -1.101 60.207 61.300 0.014 0.000 1.038 70 I CB 2.482 40.497 38.000 0.025 0.000 1.238 70 I HN 0.351 nan 8.210 nan 0.000 0.420 71 V N 5.012 124.948 119.914 0.036 0.000 2.407 71 V HA 0.336 4.456 4.120 -0.000 0.000 0.291 71 V C -0.252 175.978 176.094 0.227 0.000 1.018 71 V CA -0.725 61.649 62.300 0.123 0.000 0.842 71 V CB 1.516 33.409 31.823 0.116 0.000 0.996 71 V HN 0.643 nan 8.190 nan 0.000 0.426 72 E N 2.816 123.123 120.200 0.178 0.000 2.283 72 E HA 0.247 4.597 4.350 -0.000 0.000 0.278 72 E C -0.950 175.714 176.600 0.105 0.000 1.027 72 E CA -0.639 55.847 56.400 0.143 0.000 0.843 72 E CB 1.508 31.245 29.700 0.061 0.000 1.062 72 E HN 0.633 nan 8.360 nan 0.000 0.401 73 Y N 5.213 125.380 120.300 -0.221 0.000 2.632 73 Y HA 0.026 4.576 4.550 0.000 0.000 0.329 73 Y C -1.857 173.862 175.900 -0.301 0.000 1.174 73 Y CA -1.824 55.881 58.100 -0.658 0.000 1.469 73 Y CB 0.613 38.594 38.460 -0.797 0.000 1.242 73 Y HN 0.298 nan 8.280 nan 0.000 0.540 74 P HA 0.332 nan 4.420 nan 0.000 0.225 74 P C -0.375 176.555 177.300 -0.617 0.000 1.830 74 P CA 0.292 63.066 63.100 -0.544 0.000 1.051 74 P CB 0.175 31.645 31.700 -0.383 0.000 1.929 75 G N 1.316 109.885 108.800 -0.385 0.000 2.342 75 G HA2 0.143 4.102 3.960 -0.000 0.000 0.297 75 G HA3 0.143 4.102 3.960 -0.000 0.000 0.297 75 G C 0.176 175.110 174.900 0.055 0.000 1.313 75 G CA -0.604 44.419 45.100 -0.128 0.000 0.830 75 G HN -0.122 nan 8.290 nan 0.000 0.506 76 K N -0.097 120.344 120.400 0.069 0.000 2.160 76 K HA 0.009 4.329 4.320 -0.000 0.000 0.206 76 K C 0.897 177.506 176.600 0.014 0.000 1.047 76 K CA 1.066 57.370 56.287 0.028 0.000 0.930 76 K CB -0.233 32.271 32.500 0.008 0.000 0.720 76 K HN 0.497 nan 8.250 nan 0.000 0.450 77 E N 1.152 121.389 120.200 0.062 0.000 2.415 77 E HA -0.043 4.307 4.350 -0.000 0.000 0.263 77 E C -0.399 176.160 176.600 -0.068 0.000 0.995 77 E CA 0.166 56.522 56.400 -0.073 0.000 0.915 77 E CB 0.506 30.076 29.700 -0.216 0.000 0.951 77 E HN 0.002 nan 8.360 nan 0.000 0.449 78 D N 3.107 123.407 120.400 -0.167 0.000 2.671 78 D HA 0.101 4.740 4.640 -0.000 0.000 0.228 78 D C -1.353 174.957 176.300 0.017 0.000 1.102 78 D CA -0.219 53.741 54.000 -0.066 0.000 1.044 78 D CB -0.414 40.330 40.800 -0.092 0.000 1.113 78 D HN 0.125 nan 8.370 nan 0.000 0.480 79 L N 1.507 122.742 121.223 0.020 0.000 2.385 79 L HA 0.770 5.110 4.340 -0.000 0.000 0.273 79 L C -1.408 175.521 176.870 0.098 0.000 0.990 79 L CA -0.659 54.218 54.840 0.062 0.000 0.821 79 L CB 1.797 43.837 42.059 -0.030 0.000 1.279 79 L HN 0.100 nan 8.230 nan 0.000 0.412 80 A N 5.283 128.179 122.820 0.126 0.000 2.498 80 A HA 0.826 5.145 4.320 -0.000 0.000 0.298 80 A C -1.330 176.337 177.584 0.138 0.000 1.075 80 A CA -0.612 51.514 52.037 0.148 0.000 0.714 80 A CB 1.306 20.338 19.000 0.053 0.000 1.299 80 A HN 0.551 nan 8.150 nan 0.000 0.407 81 I N 1.945 122.585 120.570 0.116 0.000 2.359 81 I HA 0.382 4.552 4.170 -0.000 0.000 0.294 81 I C -0.560 175.441 176.117 -0.193 0.000 0.987 81 I CA -0.422 60.827 61.300 -0.085 0.000 1.225 81 I CB 1.269 39.126 38.000 -0.239 0.000 1.366 81 I HN 0.281 nan 8.210 nan 0.000 0.466 82 V N 6.239 126.031 119.914 -0.202 0.000 2.384 82 V HA 0.329 4.449 4.120 -0.000 0.000 0.287 82 V C -0.128 175.776 176.094 -0.318 0.000 1.020 82 V CA -0.729 61.473 62.300 -0.163 0.000 0.850 82 V CB 1.485 33.364 31.823 0.092 0.000 0.987 82 V HN 0.558 nan 8.190 nan 0.000 0.436 83 H N 3.564 122.582 119.070 -0.087 0.000 2.489 83 H HA 0.559 5.115 4.556 -0.001 0.000 0.322 83 H C -0.107 175.074 175.328 -0.245 0.000 1.091 83 H CA -0.341 55.599 56.048 -0.180 0.000 1.291 83 H CB 2.033 31.692 29.762 -0.171 0.000 1.436 83 H HN 0.570 nan 8.280 nan 0.000 0.480 84 V N 0.551 120.314 119.914 -0.253 0.000 2.713 84 V HA 0.284 4.404 4.120 -0.000 0.000 0.307 84 V C 0.548 176.473 176.094 -0.282 0.000 1.052 84 V CA -1.040 61.074 62.300 -0.310 0.000 0.967 84 V CB 1.655 33.158 31.823 -0.534 0.000 1.019 84 V HN 0.679 nan 8.190 nan 0.000 0.459 85 H N 1.689 120.727 119.070 -0.053 0.000 2.886 85 H HA 0.101 4.657 4.556 -0.001 0.000 0.329 85 H C 0.902 176.257 175.328 0.045 0.000 1.044 85 H CA 1.030 57.078 56.048 -0.000 0.000 1.456 85 H CB 1.397 31.179 29.762 0.033 0.000 1.464 85 H HN 0.977 nan 8.280 nan 0.000 0.573 86 E N 2.120 122.419 120.200 0.164 0.000 2.204 86 E HA -0.068 4.282 4.350 -0.000 0.000 0.194 86 E C -0.219 176.580 176.600 0.330 0.000 0.989 86 E CA 0.595 57.102 56.400 0.178 0.000 0.824 86 E CB 0.413 30.197 29.700 0.139 0.000 0.756 86 E HN 0.421 nan 8.360 nan 0.000 0.477 87 T N 1.182 115.903 114.554 0.278 0.000 2.749 87 T HA 0.152 4.502 4.350 -0.000 0.000 0.287 87 T C -0.192 174.598 174.700 0.150 0.000 0.970 87 T CA -0.339 61.894 62.100 0.223 0.000 0.980 87 T CB 1.394 70.327 68.868 0.109 0.000 0.924 87 T HN 0.211 nan 8.240 nan 0.000 0.456 88 S N 2.606 118.311 115.700 0.009 0.000 2.572 88 S HA -0.013 4.457 4.470 -0.000 0.000 0.267 88 S C 1.825 176.279 174.600 -0.243 0.000 1.361 88 S CA 0.241 58.145 58.200 -0.494 0.000 1.009 88 S CB 0.337 63.114 63.200 -0.704 0.000 0.888 88 S HN 0.836 nan 8.310 nan 0.000 0.553 89 T N -1.720 112.671 114.554 -0.273 0.000 3.098 89 T HA -0.015 4.335 4.350 -0.000 0.000 0.266 89 T C 0.969 175.599 174.700 -0.117 0.000 1.145 89 T CA 1.022 63.032 62.100 -0.151 0.000 1.092 89 T CB -0.457 68.331 68.868 -0.133 0.000 0.908 89 T HN 0.856 nan 8.240 nan 0.000 0.526 90 E N 0.343 120.462 120.200 -0.135 0.000 2.660 90 E HA 0.324 4.674 4.350 -0.000 0.000 0.216 90 E C 1.232 177.795 176.600 -0.062 0.000 0.986 90 E CA 0.253 56.601 56.400 -0.086 0.000 1.037 90 E CB -0.076 29.575 29.700 -0.082 0.000 1.041 90 E HN 0.541 nan 8.360 nan 0.000 0.480 91 G N 1.363 110.127 108.800 -0.060 0.000 2.176 91 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.232 91 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.232 91 G C 0.097 175.003 174.900 0.010 0.000 0.986 91 G CA 0.157 45.246 45.100 -0.018 0.000 0.643 91 G HN 0.242 nan 8.290 nan 0.000 0.522 92 L N 0.322 121.545 121.223 -0.000 0.000 2.418 92 L HA 0.394 4.734 4.340 -0.000 0.000 0.265 92 L C 0.753 177.737 176.870 0.190 0.000 1.143 92 L CA -0.692 54.190 54.840 0.070 0.000 0.809 92 L CB 0.872 42.966 42.059 0.059 0.000 1.124 92 L HN 0.239 nan 8.230 nan 0.000 0.456 93 N N 0.252 119.072 118.700 0.200 0.000 2.434 93 N HA 0.085 4.825 4.740 -0.000 0.000 0.272 93 N C 0.507 176.201 175.510 0.306 0.000 1.040 93 N CA -0.241 52.959 53.050 0.249 0.000 0.956 93 N CB 0.744 39.318 38.487 0.145 0.000 1.108 93 N HN 0.458 nan 8.380 nan 0.000 0.481 94 F N 4.034 124.086 119.950 0.171 0.000 2.025 94 F HA -0.244 4.283 4.527 -0.000 0.000 0.297 94 F C 1.685 177.442 175.800 -0.072 0.000 1.132 94 F CA 1.647 59.516 58.000 -0.219 0.000 1.191 94 F CB -0.014 38.713 39.000 -0.455 0.000 0.963 94 F HN 0.597 nan 8.300 nan 0.000 0.481 95 N N 0.538 119.269 118.700 0.051 0.000 2.443 95 N HA -0.154 4.586 4.740 -0.000 0.000 0.184 95 N C 1.773 177.218 175.510 -0.109 0.000 1.037 95 N CA 1.480 54.521 53.050 -0.014 0.000 0.896 95 N CB -0.432 38.178 38.487 0.205 0.000 0.959 95 N HN 0.485 nan 8.380 nan 0.000 0.442 96 K N 0.846 121.216 120.400 -0.049 0.000 2.418 96 K HA 0.112 4.432 4.320 -0.000 0.000 0.195 96 K C 1.380 177.943 176.600 -0.062 0.000 1.035 96 K CA 0.552 56.811 56.287 -0.047 0.000 1.003 96 K CB -0.198 nan 32.500 nan 0.000 0.793 96 K HN 0.214 nan 8.250 nan 0.000 0.494 97 N N 0.255 118.900 118.700 -0.091 0.000 2.184 97 N HA 0.106 4.846 4.740 -0.000 0.000 0.206 97 N C -0.045 175.442 175.510 -0.038 0.000 1.151 97 N CA 0.817 53.859 53.050 -0.013 0.000 0.878 97 N CB 1.209 39.738 38.487 0.071 0.000 1.014 97 N HN 0.411 nan 8.380 nan 0.000 0.512 98 V N -1.848 117.916 119.914 -0.250 0.000 3.158 98 V HA 0.764 4.884 4.120 -0.000 0.000 0.311 98 V C -0.129 175.804 176.094 -0.268 0.000 1.181 98 V CA -0.873 61.282 62.300 -0.243 0.000 1.054 98 V CB 1.641 33.170 31.823 -0.490 0.000 1.085 98 V HN 0.060 nan 8.190 nan 0.000 0.446 99 S N -0.343 115.235 115.700 -0.202 0.000 2.566 99 S HA 0.709 5.179 4.470 -0.000 0.000 0.298 99 S C -1.082 173.471 174.600 -0.078 0.000 1.083 99 S CA -0.730 57.310 58.200 -0.267 0.000 0.978 99 S CB 1.354 64.437 63.200 -0.195 0.000 1.073 99 S HN 0.757 nan 8.310 nan 0.000 0.491 100 Y N 1.055 121.300 120.300 -0.091 0.000 2.350 100 Y HA 0.289 4.839 4.550 -0.000 0.000 0.340 100 Y C 0.952 176.786 175.900 -0.110 0.000 1.006 100 Y CA -0.996 57.051 58.100 -0.089 0.000 1.166 100 Y CB 0.810 39.219 38.460 -0.085 0.000 1.168 100 Y HN 0.552 nan 8.280 nan 0.000 0.502 101 T N 3.326 117.906 114.554 0.043 0.000 2.870 101 T HA 0.261 4.611 4.350 -0.000 0.000 0.300 101 T C 0.430 175.039 174.700 -0.152 0.000 0.989 101 T CA -0.508 61.566 62.100 -0.044 0.000 1.139 101 T CB 0.436 69.289 68.868 -0.024 0.000 0.920 101 T HN 0.682 nan 8.240 nan 0.000 0.537 102 K N 2.614 122.948 120.400 -0.110 0.000 2.118 102 K HA 0.548 4.868 4.320 -0.000 0.000 0.267 102 K C -0.331 176.218 176.600 -0.085 0.000 0.991 102 K CA -0.644 55.558 56.287 -0.142 0.000 0.916 102 K CB 0.223 32.700 32.500 -0.039 0.000 1.041 102 K HN 0.521 nan 8.250 nan 0.000 0.455 103 F N 1.453 121.430 119.950 0.044 0.000 2.495 103 F HA 0.412 4.938 4.527 -0.001 0.000 0.365 103 F C 1.455 177.269 175.800 0.024 0.000 1.090 103 F CA -0.610 57.419 58.000 0.049 0.000 1.235 103 F CB 0.603 39.629 39.000 0.043 0.000 1.119 103 F HN 0.724 nan 8.300 nan 0.000 0.562 104 A N 3.138 126.092 122.820 0.223 0.000 2.466 104 A HA 0.114 4.434 4.320 -0.000 0.000 0.238 104 A C 0.851 178.489 177.584 0.092 0.000 1.074 104 A CA -0.470 51.631 52.037 0.106 0.000 0.774 104 A CB 0.062 19.091 19.000 0.050 0.000 1.015 104 A HN 0.752 nan 8.150 nan 0.000 0.498 105 D N 0.584 121.020 120.400 0.060 0.000 1.799 105 D HA 0.226 4.866 4.640 -0.000 0.000 0.258 105 D C 1.503 177.820 176.300 0.027 0.000 1.087 105 D CA 1.264 55.290 54.000 0.044 0.000 0.939 105 D CB -0.371 40.454 40.800 0.042 0.000 1.307 105 D HN 0.662 nan 8.370 nan 0.000 0.466 106 G N -1.500 107.333 108.800 0.056 0.000 2.479 106 G HA2 0.460 4.420 3.960 -0.000 0.000 0.275 106 G HA3 0.460 4.420 3.960 -0.000 0.000 0.275 106 G C -0.870 174.120 174.900 0.150 0.000 1.421 106 G CA 0.526 45.701 45.100 0.124 0.000 1.059 106 G HN 0.568 nan 8.290 nan 0.000 0.535 107 A N -2.755 120.252 122.820 0.312 0.000 2.498 107 A HA 0.895 5.215 4.320 -0.000 0.000 0.298 107 A C -0.122 177.532 177.584 0.117 0.000 1.075 107 A CA 0.103 52.267 52.037 0.213 0.000 0.714 107 A CB 1.344 20.517 19.000 0.290 0.000 1.299 107 A HN 1.423 nan 8.150 nan 0.000 0.407 108 K N 0.204 120.637 120.400 0.055 0.000 2.203 108 K HA 0.792 5.111 4.320 -0.000 0.000 0.251 108 K C 0.064 176.665 176.600 0.002 0.000 0.944 108 K CA -0.118 56.175 56.287 0.010 0.000 0.829 108 K CB 1.238 33.745 32.500 0.011 0.000 1.125 108 K HN 2.226 nan 8.250 nan 0.000 0.430 109 V N 0.866 120.767 119.914 -0.022 0.000 2.788 109 V HA 0.423 4.543 4.120 -0.000 0.000 0.307 109 V C 1.181 177.284 176.094 0.016 0.000 1.069 109 V CA 2.494 64.793 62.300 -0.002 0.000 1.173 109 V CB -0.235 31.582 31.823 -0.010 0.000 0.925 109 V HN 2.215 nan 8.190 nan 0.000 0.492 110 K N 2.490 122.909 120.400 0.030 0.000 3.595 110 K HA -0.153 4.167 4.320 -0.000 0.000 0.264 110 K C 0.180 176.794 176.600 0.023 0.000 1.163 110 K CA 1.155 57.460 56.287 0.029 0.000 1.011 110 K CB -3.018 nan 32.500 nan 0.000 1.297 110 K HN 0.984 nan 8.250 nan 0.000 0.520 111 D N 1.391 121.803 120.400 0.021 0.000 2.443 111 D HA 0.214 4.854 4.640 -0.000 0.000 0.239 111 D C 0.551 176.857 176.300 0.011 0.000 1.136 111 D CA -0.309 53.699 54.000 0.013 0.000 0.879 111 D CB 0.596 41.404 40.800 0.013 0.000 1.195 111 D HN 0.381 nan 8.370 nan 0.000 0.443 112 R N 1.831 122.332 120.500 0.002 0.000 2.438 112 R HA 0.407 4.747 4.340 -0.000 0.000 0.287 112 R C 0.106 176.395 176.300 -0.018 0.000 1.077 112 R CA -0.421 55.678 56.100 -0.000 0.000 1.034 112 R CB 0.173 30.472 30.300 -0.001 0.000 0.993 112 R HN 0.435 nan 8.270 nan 0.000 0.459 113 I N -2.133 118.425 120.570 -0.021 0.000 3.174 113 I HA 0.555 4.725 4.170 -0.000 0.000 0.313 113 I C -0.258 175.838 176.117 -0.035 0.000 1.155 113 I CA -0.888 60.380 61.300 -0.054 0.000 0.977 113 I CB 2.191 40.117 38.000 -0.125 0.000 1.248 113 I HN 0.509 nan 8.210 nan 0.000 0.453 114 S N 1.358 117.035 115.700 -0.038 0.000 2.566 114 S HA 0.926 5.396 4.470 -0.000 0.000 0.298 114 S C -0.835 173.737 174.600 -0.046 0.000 1.083 114 S CA -0.752 57.449 58.200 0.002 0.000 0.978 114 S CB 1.783 65.025 63.200 0.072 0.000 1.073 114 S HN 0.677 nan 8.310 nan 0.000 0.491 115 V N 2.198 122.110 119.914 -0.003 0.000 2.487 115 V HA 0.513 4.633 4.120 -0.000 0.000 0.298 115 V C -0.699 175.440 176.094 0.075 0.000 1.028 115 V CA -0.618 61.683 62.300 0.001 0.000 0.860 115 V CB 1.041 32.877 31.823 0.021 0.000 0.991 115 V HN 0.890 nan 8.190 nan 0.000 0.427 116 I N 3.853 124.473 120.570 0.084 0.000 2.404 116 I HA 0.930 5.100 4.170 -0.000 0.000 0.293 116 I C 0.704 176.876 176.117 0.092 0.000 0.992 116 I CA -0.034 61.329 61.300 0.104 0.000 1.149 116 I CB 1.799 39.887 38.000 0.147 0.000 1.315 116 I HN 0.824 nan 8.210 nan 0.000 0.446 117 G N 3.916 112.727 108.800 0.019 0.000 2.364 117 G HA2 0.345 4.305 3.960 -0.000 0.000 0.286 117 G HA3 0.345 4.305 3.960 -0.000 0.000 0.286 117 G C -1.890 172.911 174.900 -0.166 0.000 1.241 117 G CA -0.421 44.695 45.100 0.027 0.000 0.887 117 G HN 0.323 nan 8.290 nan 0.000 0.484 118 Y N 1.705 122.166 120.300 0.268 0.000 2.480 118 Y HA 0.379 4.929 4.550 -0.000 0.000 0.356 118 Y C -2.099 173.927 175.900 0.210 0.000 0.922 118 Y CA -1.951 56.333 58.100 0.307 0.000 1.146 118 Y CB 1.281 39.954 38.460 0.355 0.000 1.185 118 Y HN 0.147 nan 8.280 nan 0.000 0.624 119 P HA 0.003 nan 4.420 nan 0.000 0.260 119 P C 0.680 177.994 177.300 0.023 0.000 1.185 119 P CA 1.088 64.219 63.100 0.053 0.000 0.763 119 P CB 0.526 32.176 31.700 -0.083 0.000 0.776 120 K N 2.220 122.631 120.400 0.019 0.000 3.230 120 K HA -0.198 4.122 4.320 -0.000 0.000 0.285 120 K C 1.506 178.075 176.600 -0.052 0.000 1.196 120 K CA 1.678 57.952 56.287 -0.021 0.000 0.838 120 K CB -2.803 29.666 32.500 -0.052 0.000 1.262 120 K HN 0.696 nan 8.250 nan 0.000 0.492 121 G N -0.176 108.615 108.800 -0.014 0.000 2.574 121 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.220 121 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.220 121 G C 2.025 176.338 174.900 -0.979 0.000 1.173 121 G CA 2.591 47.513 45.100 -0.297 0.000 0.772 121 G HN 1.904 nan 8.290 nan 0.000 0.585 122 A N -0.073 122.364 122.820 -0.639 0.000 1.917 122 A HA -0.139 4.180 4.320 -0.000 0.000 0.219 122 A C 2.404 179.805 177.584 -0.306 0.000 1.182 122 A CA 2.379 54.134 52.037 -0.471 0.000 0.633 122 A CB -0.384 nan 19.000 nan 0.000 0.819 122 A HN 0.405 nan 8.150 nan 0.000 0.448 123 Q N -0.576 119.107 119.800 -0.195 0.000 2.269 123 Q HA 0.103 4.443 4.340 -0.000 0.000 0.201 123 Q C 1.019 176.971 176.000 -0.080 0.000 0.946 123 Q CA 1.071 56.813 55.803 -0.102 0.000 0.877 123 Q CB -0.238 28.465 28.738 -0.059 0.000 0.963 123 Q HN 0.621 nan 8.270 nan 0.000 0.472 124 T N -0.036 114.459 114.554 -0.099 0.000 2.833 124 T HA 0.372 4.721 4.350 -0.000 0.000 0.292 124 T C 0.922 175.604 174.700 -0.030 0.000 1.031 124 T CA 0.097 62.194 62.100 -0.005 0.000 0.937 124 T CB 0.482 69.421 68.868 0.119 0.000 1.256 124 T HN 0.095 nan 8.240 nan 0.000 0.551 125 K N -0.340 120.117 120.400 0.096 0.000 2.745 125 K HA 0.190 4.510 4.320 -0.000 0.000 0.223 125 K C -0.004 176.805 176.600 0.348 0.000 1.057 125 K CA -0.113 56.281 56.287 0.179 0.000 1.217 125 K CB -1.900 nan 32.500 nan 0.000 0.993 125 K HN 0.719 nan 8.250 nan 0.000 0.478 126 Y N 0.132 120.556 120.300 0.206 0.000 3.108 126 Y HA -0.291 4.258 4.550 -0.000 0.000 0.208 126 Y C 0.365 176.616 175.900 0.585 0.000 1.245 126 Y CA 0.711 58.994 58.100 0.305 0.000 1.171 126 Y CB -2.155 36.261 38.460 -0.073 0.000 1.331 126 Y HN 0.452 nan 8.280 nan 0.000 0.534 127 K N 0.457 121.151 120.400 0.489 0.000 2.382 127 K HA 0.272 4.591 4.320 -0.000 0.000 0.275 127 K C 0.606 177.264 176.600 0.097 0.000 1.009 127 K CA -0.369 56.054 56.287 0.227 0.000 0.970 127 K CB 0.710 33.217 32.500 0.011 0.000 0.934 127 K HN 0.355 nan 8.250 nan 0.000 0.479 128 M N 3.456 122.911 119.600 -0.242 0.000 2.233 128 M HA 0.328 4.808 4.480 -0.000 0.000 0.355 128 M C -1.476 174.468 176.300 -0.593 0.000 1.191 128 M CA -0.169 54.830 55.300 -0.502 0.000 1.101 128 M CB 0.422 32.775 32.600 -0.412 0.000 1.592 128 M HN 0.420 nan 8.290 nan 0.000 0.461 129 F N 2.090 121.916 119.950 -0.208 0.000 2.563 129 F HA 0.438 4.965 4.527 -0.001 0.000 0.316 129 F C -0.329 175.436 175.800 -0.059 0.000 1.076 129 F CA -0.724 57.219 58.000 -0.095 0.000 0.921 129 F CB 1.837 40.820 39.000 -0.028 0.000 1.209 129 F HN 0.517 nan 8.300 nan 0.000 0.462 130 E N 1.264 121.551 120.200 0.145 0.000 2.158 130 E HA 0.481 4.831 4.350 -0.000 0.000 0.271 130 E C -1.440 175.251 176.600 0.152 0.000 0.911 130 E CA -0.451 56.034 56.400 0.142 0.000 0.767 130 E CB 1.662 31.450 29.700 0.146 0.000 1.120 130 E HN 0.498 nan 8.360 nan 0.000 0.405 131 S N 3.174 118.958 115.700 0.140 0.000 2.478 131 S HA 0.393 4.862 4.470 -0.000 0.000 0.312 131 S C -0.627 174.038 174.600 0.108 0.000 1.094 131 S CA -0.609 57.674 58.200 0.138 0.000 1.081 131 S CB 1.018 64.318 63.200 0.166 0.000 1.007 131 S HN 0.582 nan 8.310 nan 0.000 0.475 132 T N 1.997 116.609 114.554 0.096 0.000 2.928 132 T HA 0.897 5.247 4.350 -0.000 0.000 0.284 132 T C 0.538 175.286 174.700 0.078 0.000 1.008 132 T CA -0.153 61.991 62.100 0.073 0.000 1.057 132 T CB 1.363 70.268 68.868 0.061 0.000 1.018 132 T HN 0.984 nan 8.240 nan 0.000 0.493 133 G N 0.100 108.939 108.800 0.065 0.000 2.428 133 G HA2 0.562 4.522 3.960 -0.000 0.000 0.305 133 G HA3 0.562 4.522 3.960 -0.000 0.000 0.305 133 G C -0.901 174.037 174.900 0.063 0.000 1.260 133 G CA -0.106 45.040 45.100 0.078 0.000 0.853 133 G HN 1.128 nan 8.290 nan 0.000 0.480 134 T N -1.249 113.355 114.554 0.084 0.000 2.896 134 T HA 0.663 5.013 4.350 -0.000 0.000 0.297 134 T C -0.734 174.034 174.700 0.112 0.000 1.108 134 T CA -0.644 61.498 62.100 0.071 0.000 1.004 134 T CB 1.418 70.318 68.868 0.052 0.000 1.159 134 T HN 0.585 nan 8.240 nan 0.000 0.499 135 I N 4.195 124.820 120.570 0.090 0.000 2.416 135 I HA 0.262 4.431 4.170 -0.000 0.000 0.288 135 I C 0.871 177.048 176.117 0.100 0.000 1.051 135 I CA -0.649 60.722 61.300 0.118 0.000 1.375 135 I CB 0.975 39.021 38.000 0.076 0.000 1.407 135 I HN 0.678 nan 8.210 nan 0.000 0.516 136 N N 3.742 122.517 118.700 0.126 0.000 2.414 136 N HA 0.043 4.783 4.740 -0.000 0.000 0.177 136 N C 0.139 175.763 175.510 0.190 0.000 1.062 136 N CA 0.588 53.716 53.050 0.129 0.000 0.890 136 N CB 0.520 39.079 38.487 0.119 0.000 1.070 136 N HN 0.578 nan 8.380 nan 0.000 0.454 137 H N -0.269 118.838 119.070 0.063 0.000 3.026 137 H HA 0.403 4.959 4.556 -0.000 0.000 0.352 137 H C -1.448 173.888 175.328 0.012 0.000 1.090 137 H CA -0.370 55.726 56.048 0.080 0.000 1.268 137 H CB 1.583 31.465 29.762 0.199 0.000 1.816 137 H HN -0.160 nan 8.280 nan 0.000 0.518 138 I N 3.225 123.551 120.570 -0.407 0.000 2.499 138 I HA 0.212 4.382 4.170 -0.000 0.000 0.288 138 I C -0.509 175.365 176.117 -0.404 0.000 1.048 138 I CA -0.513 60.548 61.300 -0.398 0.000 1.062 138 I CB 2.068 39.748 38.000 -0.534 0.000 1.238 138 I HN 0.409 nan 8.210 nan 0.000 0.426 139 S N 4.396 120.022 115.700 -0.124 0.000 2.680 139 S HA 0.639 5.109 4.470 -0.000 0.000 0.262 139 S C 0.110 174.764 174.600 0.089 0.000 1.138 139 S CA 0.279 58.478 58.200 -0.003 0.000 1.072 139 S CB 0.851 64.152 63.200 0.168 0.000 1.097 139 S HN 1.205 nan 8.310 nan 0.000 0.468 140 G N 4.087 112.904 108.800 0.029 0.000 2.651 140 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.315 140 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.315 140 G C 0.874 175.874 174.900 0.167 0.000 1.258 140 G CA 1.189 46.342 45.100 0.088 0.000 1.002 140 G HN 1.876 nan 8.290 nan 0.000 0.551 141 T N -1.678 112.992 114.554 0.193 0.000 3.272 141 T HA 0.504 4.854 4.350 -0.000 0.000 0.250 141 T C 0.271 175.147 174.700 0.293 0.000 1.082 141 T CA 0.972 63.213 62.100 0.234 0.000 0.968 141 T CB -0.125 68.814 68.868 0.119 0.000 1.015 141 T HN 0.992 nan 8.240 nan 0.000 0.563 142 F N 2.926 122.960 119.950 0.139 0.000 2.469 142 F HA 0.711 5.237 4.527 -0.001 0.000 0.332 142 F C -0.620 175.293 175.800 0.188 0.000 1.103 142 F CA -1.750 56.359 58.000 0.182 0.000 0.979 142 F CB 1.663 40.743 39.000 0.134 0.000 1.137 142 F HN 0.191 nan 8.300 nan 0.000 0.463 143 M N 3.975 123.160 119.600 -0.691 0.000 2.531 143 M HA 0.567 5.047 4.480 -0.000 0.000 0.286 143 M C -2.006 173.902 176.300 -0.653 0.000 1.232 143 M CA -0.754 54.225 55.300 -0.534 0.000 0.877 143 M CB 2.417 35.010 32.600 -0.011 0.000 1.726 143 M HN 0.679 nan 8.290 nan 0.000 0.463 144 E N 2.325 122.393 120.200 -0.221 0.000 2.222 144 E HA 0.756 5.106 4.350 -0.000 0.000 0.267 144 E C -2.044 174.570 176.600 0.024 0.000 0.884 144 E CA -0.686 55.661 56.400 -0.088 0.000 0.764 144 E CB 1.898 31.719 29.700 0.202 0.000 1.169 144 E HN 0.650 nan 8.360 nan 0.000 0.413 145 F N 1.301 121.195 119.950 -0.094 0.000 2.662 145 F HA 0.448 4.975 4.527 -0.001 0.000 0.312 145 F C -0.475 175.267 175.800 -0.097 0.000 1.113 145 F CA -1.065 56.894 58.000 -0.069 0.000 0.951 145 F CB 1.025 39.991 39.000 -0.058 0.000 1.344 145 F HN 0.273 nan 8.300 nan 0.000 0.462 146 D N 0.357 120.850 120.400 0.156 0.000 2.571 146 D HA 0.354 4.994 4.640 -0.000 0.000 0.239 146 D C 0.019 176.382 176.300 0.106 0.000 1.267 146 D CA -0.132 53.894 54.000 0.042 0.000 0.823 146 D CB 0.214 41.029 40.800 0.026 0.000 1.056 146 D HN 0.830 nan 8.370 nan 0.000 0.494 147 A N 0.671 123.618 122.820 0.211 0.000 2.488 147 A HA 0.257 4.576 4.320 -0.000 0.000 0.249 147 A C -0.291 177.390 177.584 0.162 0.000 1.083 147 A CA -0.489 51.661 52.037 0.188 0.000 0.768 147 A CB -0.256 18.863 19.000 0.199 0.000 1.017 147 A HN 0.346 nan 8.150 nan 0.000 0.496 148 Y N 1.906 122.222 120.300 0.026 0.000 2.881 148 Y HA 0.187 4.737 4.550 -0.000 0.000 0.335 148 Y C 0.569 176.472 175.900 0.004 0.000 1.263 148 Y CA 1.311 59.408 58.100 -0.006 0.000 1.572 148 Y CB -0.059 38.391 38.460 -0.017 0.000 1.237 148 Y HN 0.910 nan 8.280 nan 0.000 0.568 149 A N 6.238 128.791 122.820 -0.444 0.000 2.469 149 A HA 0.786 5.106 4.320 -0.000 0.000 0.299 149 A C -1.253 176.029 177.584 -0.503 0.000 1.098 149 A CA -0.891 50.946 52.037 -0.333 0.000 0.737 149 A CB 1.718 20.630 19.000 -0.147 0.000 1.312 149 A HN 0.754 nan 8.150 nan 0.000 0.414 150 Q N 0.092 119.724 119.800 -0.280 0.000 2.495 150 Q HA 0.463 4.803 4.340 -0.000 0.000 0.287 150 Q C -2.758 173.194 176.000 -0.080 0.000 1.078 150 Q CA -2.260 53.416 55.803 -0.212 0.000 0.793 150 Q CB 1.778 30.408 28.738 -0.181 0.000 1.459 150 Q HN 0.425 nan 8.270 nan 0.000 0.422 151 P HA -0.118 nan 4.420 nan 0.000 0.259 151 P C 0.471 177.803 177.300 0.054 0.000 1.163 151 P CA 1.845 64.953 63.100 0.013 0.000 0.760 151 P CB 0.112 31.816 31.700 0.007 0.000 0.762 152 G N 3.368 112.233 108.800 0.110 0.000 2.316 152 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.203 152 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.203 152 G C 1.077 176.104 174.900 0.212 0.000 0.999 152 G CA -0.287 44.920 45.100 0.179 0.000 0.649 152 G HN 0.496 nan 8.290 nan 0.000 0.489 153 N N 1.080 119.868 118.700 0.148 0.000 2.398 153 N HA 0.156 4.896 4.740 -0.000 0.000 0.188 153 N C 0.656 176.261 175.510 0.158 0.000 1.122 153 N CA 0.609 53.750 53.050 0.152 0.000 0.866 153 N CB 0.214 38.754 38.487 0.088 0.000 0.970 153 N HN 0.392 nan 8.380 nan 0.000 0.462 154 S N -0.557 115.238 115.700 0.159 0.000 2.537 154 S HA 0.307 4.777 4.470 -0.000 0.000 0.286 154 S C 1.397 176.071 174.600 0.123 0.000 1.299 154 S CA 0.522 58.821 58.200 0.166 0.000 1.067 154 S CB 0.853 64.196 63.200 0.238 0.000 0.864 154 S HN 0.550 nan 8.310 nan 0.000 0.494 155 G N 2.789 111.668 108.800 0.132 0.000 2.199 155 G HA2 -0.277 3.682 3.960 -0.000 0.000 0.254 155 G HA3 -0.277 3.682 3.960 -0.000 0.000 0.254 155 G C 0.255 175.254 174.900 0.165 0.000 0.982 155 G CA 0.101 45.269 45.100 0.114 0.000 0.632 155 G HN 0.728 nan 8.290 nan 0.000 0.529 156 S N 3.347 119.152 115.700 0.176 0.000 2.552 156 S HA 0.408 4.878 4.470 -0.000 0.000 0.289 156 S C -1.606 173.063 174.600 0.115 0.000 1.304 156 S CA -0.062 58.240 58.200 0.170 0.000 1.063 156 S CB 1.143 64.437 63.200 0.156 0.000 0.848 156 S HN 0.445 nan 8.310 nan 0.000 0.499 157 P HA 0.100 nan 4.420 nan 0.000 0.268 157 P C -0.939 176.338 177.300 -0.038 0.000 1.204 157 P CA -0.212 62.920 63.100 0.053 0.000 0.768 157 P CB 0.374 32.124 31.700 0.084 0.000 0.842 158 V N 5.226 125.061 119.914 -0.132 0.000 2.328 158 V HA 0.259 4.379 4.120 -0.000 0.000 0.278 158 V C 0.562 176.562 176.094 -0.157 0.000 1.021 158 V CA -0.408 61.742 62.300 -0.249 0.000 0.838 158 V CB 0.653 32.193 31.823 -0.471 0.000 0.999 158 V HN 0.391 nan 8.190 nan 0.000 0.447 159 L N 5.112 126.273 121.223 -0.103 0.000 2.317 159 L HA 0.536 4.876 4.340 -0.000 0.000 0.281 159 L C 0.445 177.281 176.870 -0.056 0.000 1.024 159 L CA -0.677 54.138 54.840 -0.042 0.000 0.810 159 L CB 1.964 44.034 42.059 0.019 0.000 1.240 159 L HN 0.773 nan 8.230 nan 0.000 0.427 160 N N 0.436 119.106 118.700 -0.051 0.000 2.328 160 N HA 0.005 4.744 4.740 -0.000 0.000 0.277 160 N C 0.875 176.312 175.510 -0.123 0.000 1.286 160 N CA -0.003 53.007 53.050 -0.066 0.000 0.949 160 N CB 0.177 38.636 38.487 -0.046 0.000 1.136 160 N HN 0.558 nan 8.380 nan 0.000 0.550 161 S N -1.511 114.104 115.700 -0.141 0.000 2.453 161 S HA -0.040 4.429 4.470 -0.000 0.000 0.231 161 S C 1.065 175.419 174.600 -0.410 0.000 1.005 161 S CA 0.604 58.668 58.200 -0.226 0.000 0.949 161 S CB -0.395 62.725 63.200 -0.135 0.000 0.774 161 S HN 0.612 nan 8.310 nan 0.000 0.510 162 K N 0.208 120.439 120.400 -0.281 0.000 2.458 162 K HA 0.165 4.484 4.320 -0.000 0.000 0.194 162 K C -0.547 175.932 176.600 -0.202 0.000 1.024 162 K CA 0.133 56.269 56.287 -0.252 0.000 1.108 162 K CB -0.219 32.223 32.500 -0.097 0.000 0.846 162 K HN 0.588 nan 8.250 nan 0.000 0.518 163 H N -0.527 118.509 119.070 -0.058 0.000 2.899 163 H HA -0.165 4.391 4.556 -0.000 0.000 0.282 163 H C -0.765 174.523 175.328 -0.067 0.000 1.198 163 H CA 0.395 56.391 56.048 -0.087 0.000 1.140 163 H CB -1.573 28.107 29.762 -0.137 0.000 1.317 163 H HN 0.336 nan 8.280 nan 0.000 0.375 164 E N 0.526 120.745 120.200 0.031 0.000 2.283 164 E HA 0.387 4.737 4.350 -0.000 0.000 0.271 164 E C -0.165 176.464 176.600 0.049 0.000 1.031 164 E CA -1.134 55.289 56.400 0.039 0.000 0.868 164 E CB 1.588 31.312 29.700 0.040 0.000 1.094 164 E HN 0.074 nan 8.360 nan 0.000 0.401 165 L N 3.205 124.486 121.223 0.097 0.000 2.315 165 L HA 0.197 4.536 4.340 -0.000 0.000 0.283 165 L C -0.011 176.946 176.870 0.145 0.000 1.089 165 L CA 0.738 55.660 54.840 0.136 0.000 0.833 165 L CB 0.319 42.517 42.059 0.231 0.000 1.170 165 L HN 0.681 nan 8.230 nan 0.000 0.442 166 I N 3.667 124.214 120.570 -0.039 0.000 3.081 166 I HA 0.364 4.534 4.170 -0.000 0.000 0.274 166 I C 1.171 176.996 176.117 -0.487 0.000 1.178 166 I CA 0.659 61.849 61.300 -0.183 0.000 1.460 166 I CB -0.045 37.867 38.000 -0.147 0.000 1.137 166 I HN 0.777 nan 8.210 nan 0.000 0.443 167 G N 1.145 109.594 108.800 -0.585 0.000 2.335 167 G HA2 0.415 4.375 3.960 -0.000 0.000 0.291 167 G HA3 0.415 4.375 3.960 -0.000 0.000 0.291 167 G C -1.723 172.838 174.900 -0.565 0.000 1.261 167 G CA -0.551 43.812 45.100 -1.228 0.000 0.871 167 G HN 0.098 nan 8.290 nan 0.000 0.491 168 I N -1.631 118.713 120.570 -0.378 0.000 2.647 168 I HA 0.780 4.950 4.170 -0.000 0.000 0.295 168 I C -0.356 175.843 176.117 0.137 0.000 1.078 168 I CA -1.177 60.107 61.300 -0.026 0.000 1.048 168 I CB 2.266 40.339 38.000 0.122 0.000 1.239 168 I HN 0.665 nan 8.210 nan 0.000 0.421 169 L N 4.964 126.311 121.223 0.207 0.000 2.453 169 L HA 0.119 4.459 4.340 -0.000 0.000 0.272 169 L C 0.174 177.218 176.870 0.289 0.000 1.182 169 L CA 0.183 55.218 54.840 0.325 0.000 0.858 169 L CB 0.591 42.852 42.059 0.337 0.000 1.120 169 L HN 0.866 nan 8.230 nan 0.000 0.474 170 Y N 2.972 123.393 120.300 0.201 0.000 2.423 170 Y HA 0.763 5.313 4.550 -0.000 0.000 0.257 170 Y C -0.014 176.012 175.900 0.209 0.000 1.087 170 Y CA -0.003 58.221 58.100 0.207 0.000 1.258 170 Y CB 0.073 38.653 38.460 0.200 0.000 1.237 170 Y HN 0.524 nan 8.280 nan 0.000 0.517 171 A N 0.277 122.911 122.820 -0.310 0.000 2.608 171 A HA 0.739 5.059 4.320 -0.000 0.000 0.292 171 A C -0.447 176.975 177.584 -0.269 0.000 1.066 171 A CA -0.404 51.528 52.037 -0.175 0.000 0.676 171 A CB 0.601 19.558 19.000 -0.073 0.000 1.277 171 A HN 0.599 nan 8.150 nan 0.000 0.413 172 G N -0.730 107.953 108.800 -0.196 0.000 2.887 172 G HA2 0.537 4.497 3.960 -0.000 0.000 0.277 172 G HA3 0.537 4.497 3.960 -0.000 0.000 0.277 172 G C 0.465 175.230 174.900 -0.225 0.000 1.346 172 G CA 0.514 45.427 45.100 -0.311 0.000 1.058 172 G HN 0.879 nan 8.290 nan 0.000 0.535 173 S N -1.219 114.333 115.700 -0.246 0.000 2.566 173 S HA 0.278 4.747 4.470 -0.000 0.000 0.234 173 S C 1.197 175.752 174.600 -0.075 0.000 1.075 173 S CA 0.415 58.548 58.200 -0.111 0.000 0.926 173 S CB 0.285 63.404 63.200 -0.135 0.000 0.811 173 S HN 0.870 nan 8.310 nan 0.000 0.518 174 G N 0.936 109.673 108.800 -0.106 0.000 2.477 174 G HA2 0.495 4.455 3.960 -0.000 0.000 0.304 174 G HA3 0.495 4.455 3.960 -0.000 0.000 0.304 174 G C 0.811 175.669 174.900 -0.069 0.000 1.175 174 G CA 0.116 45.171 45.100 -0.076 0.000 0.907 174 G HN 0.351 nan 8.290 nan 0.000 0.509 175 K N -1.065 119.307 120.400 -0.047 0.000 1.978 175 K HA 0.026 4.346 4.320 -0.000 0.000 0.214 175 K C 1.980 178.552 176.600 -0.047 0.000 1.049 175 K CA 2.558 58.822 56.287 -0.037 0.000 0.939 175 K CB -1.375 31.111 32.500 -0.023 0.000 0.721 175 K HN 0.891 nan 8.250 nan 0.000 0.441 176 D N 0.309 120.679 120.400 -0.051 0.000 2.433 176 D HA 0.284 4.923 4.640 -0.000 0.000 0.211 176 D C 0.406 176.644 176.300 -0.103 0.000 1.114 176 D CA 0.560 54.526 54.000 -0.057 0.000 0.837 176 D CB 0.183 nan 40.800 nan 0.000 0.984 176 D HN 0.771 nan 8.370 nan 0.000 0.505 177 E N -1.890 118.227 120.200 -0.138 0.000 2.401 177 E HA 0.503 4.852 4.350 -0.000 0.000 0.280 177 E C -1.704 174.746 176.600 -0.250 0.000 1.039 177 E CA -0.690 55.543 56.400 -0.278 0.000 0.814 177 E CB 1.485 31.074 29.700 -0.185 0.000 1.275 177 E HN 0.104 nan 8.360 nan 0.000 0.448 178 S N 0.406 115.884 115.700 -0.371 0.000 2.548 178 S HA 0.260 4.729 4.470 -0.000 0.000 0.278 178 S C -1.133 173.324 174.600 -0.238 0.000 1.150 178 S CA -0.444 57.602 58.200 -0.257 0.000 0.907 178 S CB 1.614 64.648 63.200 -0.277 0.000 1.108 178 S HN 0.594 nan 8.310 nan 0.000 0.459 179 E N 1.945 122.064 120.200 -0.134 0.000 2.624 179 E HA 0.223 4.573 4.350 -0.000 0.000 0.210 179 E C -0.462 176.040 176.600 -0.163 0.000 0.997 179 E CA -0.129 56.222 56.400 -0.082 0.000 0.999 179 E CB 0.777 30.494 29.700 0.029 0.000 1.040 179 E HN 0.355 nan 8.360 nan 0.000 0.469 180 K N 1.613 121.843 120.400 -0.284 0.000 2.579 180 K HA 0.314 4.634 4.320 -0.000 0.000 0.225 180 K C -1.395 174.714 176.600 -0.818 0.000 0.992 180 K CA -0.233 55.805 56.287 -0.416 0.000 1.018 180 K CB 0.426 32.758 32.500 -0.281 0.000 1.249 180 K HN -0.009 nan 8.250 nan 0.000 0.489 181 N N 2.111 120.204 118.700 -1.012 0.000 2.272 181 N HA 0.504 5.244 4.740 -0.000 0.000 0.305 181 N C -1.526 173.009 175.510 -1.624 0.000 1.103 181 N CA -0.639 51.614 53.050 -1.329 0.000 0.791 181 N CB 1.147 38.982 38.487 -1.086 0.000 1.356 181 N HN 0.116 nan 8.380 nan 0.000 0.486 182 F N -0.044 119.398 119.950 -0.847 0.000 2.508 182 F HA 0.759 5.286 4.527 -0.000 0.000 0.325 182 F C 0.856 176.343 175.800 -0.521 0.000 1.090 182 F CA -0.942 56.629 58.000 -0.716 0.000 0.945 182 F CB 1.812 40.482 39.000 -0.551 0.000 1.156 182 F HN 0.407 nan 8.300 nan 0.000 0.463 183 G N 0.385 109.264 108.800 0.133 0.000 2.605 183 G HA2 0.575 4.534 3.960 -0.000 0.000 0.296 183 G HA3 0.575 4.534 3.960 -0.000 0.000 0.296 183 G C -1.751 173.437 174.900 0.481 0.000 1.304 183 G CA -0.931 44.429 45.100 0.435 0.000 0.941 183 G HN 0.452 nan 8.290 nan 0.000 0.475 184 V N 1.243 121.382 119.914 0.376 0.000 2.439 184 V HA 0.134 4.254 4.120 -0.000 0.000 0.271 184 V C -0.436 175.644 176.094 -0.024 0.000 1.040 184 V CA -0.395 62.004 62.300 0.164 0.000 1.002 184 V CB 0.271 32.179 31.823 0.141 0.000 1.000 184 V HN 0.585 nan 8.190 nan 0.000 0.477 185 Y N 6.269 126.542 120.300 -0.045 0.000 2.365 185 Y HA 0.469 5.018 4.550 -0.000 0.000 0.340 185 Y C -0.143 175.773 175.900 0.026 0.000 1.016 185 Y CA -0.982 57.060 58.100 -0.097 0.000 1.196 185 Y CB 0.565 39.011 38.460 -0.024 0.000 1.167 185 Y HN 0.531 nan 8.280 nan 0.000 0.509 186 F N 5.203 124.865 119.950 -0.480 0.000 2.462 186 F HA 0.147 4.674 4.527 -0.000 0.000 0.360 186 F C 0.909 176.440 175.800 -0.448 0.000 1.134 186 F CA -0.912 56.841 58.000 -0.412 0.000 1.148 186 F CB -0.473 38.262 39.000 -0.441 0.000 1.147 186 F HN 0.471 nan 8.300 nan 0.000 0.550 187 T N 1.598 116.146 114.554 -0.010 0.000 2.816 187 T HA 0.273 4.622 4.350 -0.000 0.000 0.282 187 T C -1.731 172.918 174.700 -0.085 0.000 0.993 187 T CA -1.820 60.282 62.100 0.003 0.000 0.994 187 T CB 1.295 70.210 68.868 0.077 0.000 1.025 187 T HN 0.161 nan 8.240 nan 0.000 0.529 188 P HA -0.175 nan 4.420 nan 0.000 0.216 188 P C 1.986 179.253 177.300 -0.055 0.000 1.150 188 P CA 1.060 64.119 63.100 -0.068 0.000 0.843 188 P CB -0.090 31.599 31.700 -0.019 0.000 0.787 189 Q N -0.620 119.170 119.800 -0.017 0.000 2.119 189 Q HA -0.103 4.236 4.340 -0.000 0.000 0.201 189 Q C 2.167 178.170 176.000 0.005 0.000 0.972 189 Q CA 1.078 56.892 55.803 0.019 0.000 0.847 189 Q CB -1.371 27.396 28.738 0.050 0.000 0.903 189 Q HN 0.270 nan 8.270 nan 0.000 0.433 190 L N -0.132 121.039 121.223 -0.088 0.000 2.093 190 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 190 L C 2.832 179.574 176.870 -0.215 0.000 1.085 190 L CA 1.806 56.529 54.840 -0.196 0.000 0.755 190 L CB -0.468 41.449 42.059 -0.236 0.000 0.904 190 L HN 0.342 nan 8.230 nan 0.000 0.435 191 K N -0.121 120.099 120.400 -0.301 0.000 2.097 191 K HA -0.220 4.100 4.320 -0.000 0.000 0.205 191 K C 1.987 178.508 176.600 -0.132 0.000 1.050 191 K CA 1.200 57.245 56.287 -0.404 0.000 0.938 191 K CB -0.050 32.125 32.500 -0.541 0.000 0.718 191 K HN 0.292 nan 8.250 nan 0.000 0.442 192 E N 0.607 120.781 120.200 -0.043 0.000 2.051 192 E HA -0.231 4.119 4.350 -0.000 0.000 0.192 192 E C 1.879 178.516 176.600 0.063 0.000 0.991 192 E CA 1.154 57.568 56.400 0.023 0.000 0.799 192 E CB -0.144 29.584 29.700 0.048 0.000 0.748 192 E HN 0.258 nan 8.360 nan 0.000 0.449 193 F N 1.481 121.426 119.950 -0.010 0.000 2.091 193 F HA -0.238 4.288 4.527 -0.001 0.000 0.299 193 F C 1.947 177.748 175.800 0.001 0.000 1.103 193 F CA 1.807 59.829 58.000 0.038 0.000 1.228 193 F CB -0.278 38.808 39.000 0.144 0.000 0.984 193 F HN 0.018 nan 8.300 nan 0.000 0.477 194 I N 0.204 120.689 120.570 -0.141 0.000 2.142 194 I HA -0.310 3.860 4.170 -0.000 0.000 0.240 194 I C 2.553 178.575 176.117 -0.159 0.000 1.078 194 I CA 1.174 62.341 61.300 -0.222 0.000 1.343 194 I CB -0.744 37.226 38.000 -0.051 0.000 1.046 194 I HN 0.225 nan 8.210 nan 0.000 0.405 195 Q N 0.759 120.530 119.800 -0.048 0.000 2.077 195 Q HA -0.218 4.122 4.340 -0.000 0.000 0.206 195 Q C 1.914 177.870 176.000 -0.074 0.000 0.989 195 Q CA 1.537 57.327 55.803 -0.021 0.000 0.853 195 Q CB -0.729 28.023 28.738 0.023 0.000 0.907 195 Q HN 0.540 nan 8.270 nan 0.000 0.418 196 N N 0.800 119.440 118.700 -0.099 0.000 2.519 196 N HA -0.078 4.662 4.740 -0.000 0.000 0.186 196 N C 0.720 176.147 175.510 -0.138 0.000 1.062 196 N CA 0.582 53.573 53.050 -0.098 0.000 0.910 196 N CB -0.057 38.388 38.487 -0.069 0.000 0.958 196 N HN 0.287 nan 8.380 nan 0.000 0.445 197 N N 0.092 118.664 118.700 -0.212 0.000 2.200 197 N HA 0.186 4.925 4.740 -0.000 0.000 0.224 197 N C -0.263 175.244 175.510 -0.004 0.000 1.179 197 N CA -0.095 52.858 53.050 -0.162 0.000 0.877 197 N CB 1.428 39.683 38.487 -0.386 0.000 1.072 197 N HN 0.174 nan 8.380 nan 0.000 0.519 198 I N 1.642 122.180 120.570 -0.053 0.000 2.416 198 I HA 0.021 4.191 4.170 -0.000 0.000 0.288 198 I C 1.019 177.106 176.117 -0.049 0.000 1.051 198 I CA -0.172 61.110 61.300 -0.031 0.000 1.375 198 I CB 0.784 38.724 38.000 -0.099 0.000 1.407 198 I HN -0.097 nan 8.210 nan 0.000 0.516 199 E N 5.407 125.573 120.200 -0.056 0.000 2.480 199 E HA -0.006 4.343 4.350 -0.000 0.000 0.258 199 E C -0.310 176.228 176.600 -0.103 0.000 0.984 199 E CA 0.098 56.408 56.400 -0.149 0.000 0.930 199 E CB 0.659 30.251 29.700 -0.180 0.000 0.936 199 E HN 0.322 nan 8.360 nan 0.000 0.466 200 K N 0.000 120.344 120.400 -0.093 0.000 2.780 200 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 200 K CA 0.000 56.252 56.287 -0.059 0.000 0.838 200 K CB 0.000 32.469 32.500 -0.051 0.000 1.064 200 K HN 0.000 nan 8.250 nan 0.000 0.543