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 1es2_1_A DATA FIRST_RESID 3 DATA SEQUENCE KPTIAAVGGY AMNNGTGTTL YTKAADTRRS TGSTTKIMTA KVVLAQSNLN DATA SEQUENCE LDAKVTIQKA YSDYVVANNA SQAHLIVGDK VTVRQLLYGL MLPAGCDAAY DATA SEQUENCE ALADKYGSGS TRAARVKSFI GKMNTAATNL GLHNTHFDSF DGIGNGANYS DATA SEQUENCE TPRDLTKIAS SAMKNSTFRT VVKTKAYTAK TVTKTGSIRT MDTWKNTNGL DATA SEQUENCE LSSYSGAIGV KTGSGPEAKY CLVFAATRGG KTVIGTVLAS TSIPARESDA DATA SEQUENCE TKIMNYGFAL 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.387 176.600 -0.354 0.000 0.988 3 K CA 0.000 55.919 56.287 -0.613 0.000 0.838 3 K CB 0.000 32.328 32.500 -0.286 0.000 1.064 4 P HA 0.265 nan 4.420 nan 0.000 0.279 4 P C -0.818 176.442 177.300 -0.066 0.000 1.252 4 P CA -0.310 62.683 63.100 -0.178 0.000 0.811 4 P CB 1.117 32.699 31.700 -0.197 0.000 1.035 5 T N 1.906 116.434 114.554 -0.043 0.000 2.799 5 T HA 0.570 4.920 4.350 0.000 0.000 0.286 5 T C 0.365 175.057 174.700 -0.013 0.000 0.973 5 T CA -0.381 61.717 62.100 -0.003 0.000 1.035 5 T CB 0.071 68.935 68.868 -0.007 0.000 0.932 5 T HN 0.405 nan 8.240 nan 0.000 0.469 6 I N -0.318 120.264 120.570 0.021 0.000 2.785 6 I HA 0.805 4.975 4.170 0.000 0.000 0.302 6 I C 0.836 176.968 176.117 0.026 0.000 1.069 6 I CA -1.363 59.937 61.300 0.001 0.000 1.045 6 I CB 1.836 39.828 38.000 -0.013 0.000 1.236 6 I HN 0.595 nan 8.210 nan 0.000 0.429 7 A N 3.618 126.447 122.820 0.016 0.000 2.016 7 A HA 0.421 4.741 4.320 0.000 0.000 0.217 7 A C 1.459 179.075 177.584 0.052 0.000 1.162 7 A CA 0.883 52.937 52.037 0.028 0.000 0.662 7 A CB -0.616 18.393 19.000 0.016 0.000 0.812 7 A HN 1.008 nan 8.150 nan 0.000 0.450 8 A N -0.015 122.844 122.820 0.065 0.000 2.531 8 A HA 0.347 4.667 4.320 0.000 0.000 0.236 8 A C 1.267 178.907 177.584 0.093 0.000 1.062 8 A CA 0.392 52.483 52.037 0.091 0.000 0.760 8 A CB 0.134 19.201 19.000 0.112 0.000 0.995 8 A HN 1.197 nan 8.150 nan 0.000 0.501 9 V N 0.589 120.554 119.914 0.085 0.000 3.541 9 V HA 0.453 4.573 4.120 0.000 0.000 0.267 9 V C 0.858 177.002 176.094 0.082 0.000 1.213 9 V CA 0.678 63.021 62.300 0.072 0.000 1.149 9 V CB -0.936 30.918 31.823 0.052 0.000 0.822 9 V HN 1.161 nan 8.190 nan 0.000 0.462 10 G N -0.941 107.924 108.800 0.107 0.000 2.687 10 G HA2 0.699 4.659 3.960 0.000 0.000 0.301 10 G HA3 0.699 4.659 3.960 0.000 0.000 0.301 10 G C -0.604 174.409 174.900 0.189 0.000 1.416 10 G CA -0.195 44.979 45.100 0.123 0.000 1.005 10 G HN 0.781 nan 8.290 nan 0.000 0.509 11 G N -0.512 108.438 108.800 0.250 0.000 2.742 11 G HA2 0.648 4.608 3.960 0.000 0.000 0.296 11 G HA3 0.648 4.608 3.960 0.000 0.000 0.296 11 G C -2.329 172.853 174.900 0.470 0.000 1.436 11 G CA -0.665 44.668 45.100 0.389 0.000 0.928 11 G HN 0.979 nan 8.290 nan 0.000 0.520 12 Y N 0.064 120.556 120.300 0.321 0.000 2.565 12 Y HA 0.710 5.261 4.550 0.000 0.000 0.330 12 Y C -1.043 174.990 175.900 0.222 0.000 1.150 12 Y CA -0.261 57.989 58.100 0.249 0.000 1.055 12 Y CB 2.067 40.582 38.460 0.091 0.000 1.337 12 Y HN 1.364 nan 8.280 nan 0.000 0.457 13 A N 6.260 128.656 122.820 -0.706 0.000 2.566 13 A HA 0.828 5.148 4.320 0.000 0.000 0.297 13 A C -1.493 175.702 177.584 -0.647 0.000 1.059 13 A CA -0.403 51.375 52.037 -0.433 0.000 0.691 13 A CB 1.341 20.338 19.000 -0.004 0.000 1.282 13 A HN 1.042 nan 8.150 nan 0.000 0.401 14 M N 1.146 120.538 119.600 -0.346 0.000 2.664 14 M HA 0.606 5.086 4.480 0.000 0.000 0.279 14 M C -1.146 175.086 176.300 -0.114 0.000 1.275 14 M CA -0.805 54.377 55.300 -0.197 0.000 0.829 14 M CB 1.864 34.451 32.600 -0.021 0.000 1.727 14 M HN 0.590 nan 8.290 nan 0.000 0.459 15 N N 2.014 120.669 118.700 -0.075 0.000 2.411 15 N HA 0.091 4.831 4.740 0.000 0.000 0.259 15 N C -0.259 175.240 175.510 -0.017 0.000 1.103 15 N CA 0.308 53.326 53.050 -0.053 0.000 0.954 15 N CB 0.726 39.194 38.487 -0.033 0.000 1.085 15 N HN 0.967 nan 8.380 nan 0.000 0.485 16 N N 2.905 121.599 118.700 -0.010 0.000 2.289 16 N HA -0.127 4.613 4.740 0.000 0.000 0.184 16 N C 1.332 176.849 175.510 0.012 0.000 1.016 16 N CA 1.223 54.275 53.050 0.004 0.000 0.872 16 N CB 0.083 38.577 38.487 0.011 0.000 0.973 16 N HN 0.693 nan 8.380 nan 0.000 0.433 17 G N -0.433 108.377 108.800 0.018 0.000 2.408 17 G HA2 -0.178 3.782 3.960 0.000 0.000 0.215 17 G HA3 -0.178 3.782 3.960 0.000 0.000 0.215 17 G C 1.518 176.426 174.900 0.015 0.000 1.156 17 G CA 1.420 46.532 45.100 0.019 0.000 0.793 17 G HN 0.530 nan 8.290 nan 0.000 0.535 18 T N -3.807 110.755 114.554 0.013 0.000 3.014 18 T HA 0.390 4.740 4.350 0.000 0.000 0.250 18 T C 1.930 176.639 174.700 0.016 0.000 1.060 18 T CA 0.986 63.094 62.100 0.013 0.000 1.040 18 T CB 0.373 69.247 68.868 0.011 0.000 0.971 18 T HN 1.325 nan 8.240 nan 0.000 0.497 19 G N 1.244 110.056 108.800 0.020 0.000 2.179 19 G HA2 -0.252 3.708 3.960 0.000 0.000 0.260 19 G HA3 -0.252 3.708 3.960 0.000 0.000 0.260 19 G C 0.217 175.148 174.900 0.051 0.000 0.977 19 G CA 0.260 45.383 45.100 0.039 0.000 0.641 19 G HN 0.724 nan 8.290 nan 0.000 0.533 20 T N 2.281 116.851 114.554 0.026 0.000 2.916 20 T HA 0.449 4.799 4.350 0.000 0.000 0.303 20 T C 0.791 175.496 174.700 0.008 0.000 1.025 20 T CA 0.829 62.942 62.100 0.021 0.000 1.142 20 T CB 1.004 69.873 68.868 0.002 0.000 0.947 20 T HN 0.253 nan 8.240 nan 0.000 0.544 21 T N 4.400 118.973 114.554 0.032 0.000 2.870 21 T HA 0.219 4.569 4.350 0.000 0.000 0.300 21 T C 1.317 175.980 174.700 -0.062 0.000 0.989 21 T CA -0.281 61.812 62.100 -0.012 0.000 1.139 21 T CB 0.339 69.269 68.868 0.104 0.000 0.920 21 T HN 0.424 nan 8.240 nan 0.000 0.537 22 L N 2.124 123.270 121.223 -0.129 0.000 2.609 22 L HA 0.417 4.757 4.340 0.000 0.000 0.230 22 L C -0.116 176.828 176.870 0.123 0.000 1.064 22 L CA -0.042 54.758 54.840 -0.066 0.000 0.873 22 L CB 0.391 42.373 42.059 -0.129 0.000 1.139 22 L HN 0.622 nan 8.230 nan 0.000 0.490 23 Y N 0.495 120.743 120.300 -0.086 0.000 2.521 23 Y HA 0.462 5.012 4.550 -0.000 0.000 0.332 23 Y C -1.005 174.883 175.900 -0.020 0.000 1.121 23 Y CA -1.010 57.117 58.100 0.045 0.000 1.037 23 Y CB 1.724 40.257 38.460 0.121 0.000 1.330 23 Y HN -0.038 nan 8.280 nan 0.000 0.452 24 T N 2.532 116.681 114.554 -0.674 0.000 2.916 24 T HA 0.603 4.953 4.350 0.000 0.000 0.305 24 T C -1.542 172.841 174.700 -0.528 0.000 1.119 24 T CA -1.018 60.885 62.100 -0.328 0.000 1.008 24 T CB 2.072 70.919 68.868 -0.036 0.000 1.129 24 T HN 0.746 nan 8.240 nan 0.000 0.480 25 K N 1.870 122.180 120.400 -0.149 0.000 2.729 25 K HA 0.522 4.842 4.320 0.000 0.000 0.269 25 K C 0.117 176.740 176.600 0.038 0.000 1.065 25 K CA -0.001 56.250 56.287 -0.059 0.000 1.000 25 K CB 0.550 33.089 32.500 0.066 0.000 1.283 25 K HN 1.588 nan 8.250 nan 0.000 0.491 26 A N 2.613 125.440 122.820 0.011 0.000 2.704 26 A HA -0.266 4.054 4.320 0.000 0.000 0.299 26 A C 1.253 178.859 177.584 0.038 0.000 1.507 26 A CA 1.285 53.334 52.037 0.019 0.000 0.776 26 A CB -1.964 17.050 19.000 0.024 0.000 1.027 26 A HN 1.001 nan 8.150 nan 0.000 0.475 27 A N -0.722 122.129 122.820 0.052 0.000 2.076 27 A HA -0.059 4.261 4.320 0.000 0.000 0.220 27 A C 1.407 178.974 177.584 -0.028 0.000 1.160 27 A CA 1.771 53.846 52.037 0.063 0.000 0.653 27 A CB -0.177 18.906 19.000 0.139 0.000 0.801 27 A HN 0.679 nan 8.150 nan 0.000 0.455 28 D N -0.710 119.673 120.400 -0.028 0.000 2.462 28 D HA 0.100 4.740 4.640 0.000 0.000 0.221 28 D C -0.496 175.787 176.300 -0.028 0.000 1.173 28 D CA 0.198 54.173 54.000 -0.042 0.000 0.831 28 D CB 0.425 41.198 40.800 -0.045 0.000 1.001 28 D HN 0.154 nan 8.370 nan 0.000 0.499 29 T N 1.319 115.862 114.554 -0.018 0.000 2.744 29 T HA 0.262 4.612 4.350 0.000 0.000 0.291 29 T C 0.630 175.316 174.700 -0.024 0.000 0.957 29 T CA -0.521 61.564 62.100 -0.025 0.000 1.002 29 T CB 1.415 70.274 68.868 -0.016 0.000 0.919 29 T HN -0.090 nan 8.240 nan 0.000 0.468 30 R N 3.356 123.821 120.500 -0.058 0.000 2.489 30 R HA 0.417 4.757 4.340 0.000 0.000 0.287 30 R C 0.461 176.731 176.300 -0.050 0.000 1.053 30 R CA 0.107 56.168 56.100 -0.066 0.000 1.036 30 R CB 0.531 30.679 30.300 -0.253 0.000 0.966 30 R HN 0.522 nan 8.270 nan 0.000 0.432 31 R N 0.898 121.410 120.500 0.019 0.000 2.781 31 R HA 0.289 4.629 4.340 0.000 0.000 0.269 31 R C -0.819 175.524 176.300 0.073 0.000 1.025 31 R CA -0.959 55.158 56.100 0.027 0.000 0.914 31 R CB 1.796 32.114 30.300 0.029 0.000 1.236 31 R HN 0.472 nan 8.270 nan 0.000 0.465 32 S N 0.681 116.414 115.700 0.055 0.000 2.562 32 S HA 0.010 4.480 4.470 0.000 0.000 0.281 32 S C 1.300 175.930 174.600 0.049 0.000 1.333 32 S CA -0.066 58.170 58.200 0.060 0.000 1.052 32 S CB 1.162 64.380 63.200 0.030 0.000 0.884 32 S HN 0.766 nan 8.310 nan 0.000 0.506 33 T N 0.264 114.849 114.554 0.052 0.000 3.044 33 T HA 0.397 4.747 4.350 0.000 0.000 0.255 33 T C 1.232 175.957 174.700 0.041 0.000 1.073 33 T CA 0.581 62.714 62.100 0.055 0.000 1.125 33 T CB -0.620 68.296 68.868 0.080 0.000 0.908 33 T HN 1.136 nan 8.240 nan 0.000 0.480 34 G N 1.550 110.364 108.800 0.023 0.000 2.528 34 G HA2 -0.319 3.641 3.960 0.000 0.000 0.262 34 G HA3 -0.319 3.641 3.960 0.000 0.000 0.262 34 G C 0.952 175.863 174.900 0.018 0.000 1.200 34 G CA 0.446 45.546 45.100 -0.001 0.000 0.951 34 G HN 0.910 nan 8.290 nan 0.000 0.566 35 S N 0.520 116.227 115.700 0.012 0.000 2.561 35 S HA 0.060 4.530 4.470 0.000 0.000 0.225 35 S C 2.324 176.948 174.600 0.040 0.000 0.977 35 S CA 1.955 60.168 58.200 0.023 0.000 0.926 35 S CB -0.314 62.892 63.200 0.011 0.000 0.769 35 S HN 1.774 nan 8.310 nan 0.000 0.533 36 T N -0.385 114.201 114.554 0.054 0.000 3.025 36 T HA -0.095 4.255 4.350 0.000 0.000 0.270 36 T C 1.605 176.358 174.700 0.089 0.000 1.126 36 T CA 1.492 63.634 62.100 0.070 0.000 1.105 36 T CB -1.023 67.890 68.868 0.075 0.000 0.884 36 T HN 0.287 nan 8.240 nan 0.000 0.522 37 T N 1.795 116.411 114.554 0.103 0.000 2.881 37 T HA -0.022 4.328 4.350 0.000 0.000 0.270 37 T C 1.781 176.489 174.700 0.014 0.000 1.068 37 T CA 1.083 63.260 62.100 0.127 0.000 1.131 37 T CB -0.274 68.686 68.868 0.153 0.000 0.871 37 T HN 0.551 nan 8.240 nan 0.000 0.479 38 K N 0.536 120.955 120.400 0.032 0.000 2.281 38 K HA 0.021 4.341 4.320 0.000 0.000 0.203 38 K C 1.934 178.560 176.600 0.042 0.000 1.046 38 K CA 0.798 57.100 56.287 0.024 0.000 0.938 38 K CB -0.243 32.265 32.500 0.013 0.000 0.737 38 K HN 0.397 nan 8.250 nan 0.000 0.458 39 I N 0.391 121.004 120.570 0.072 0.000 2.226 39 I HA -0.290 3.880 4.170 0.000 0.000 0.245 39 I C 2.425 178.572 176.117 0.050 0.000 1.100 39 I CA 0.893 62.285 61.300 0.153 0.000 1.374 39 I CB -0.117 37.970 38.000 0.144 0.000 1.057 39 I HN 0.205 nan 8.210 nan 0.000 0.413 40 M N 0.562 120.121 119.600 -0.069 0.000 2.175 40 M HA -0.149 4.331 4.480 0.000 0.000 0.264 40 M C 2.222 178.431 176.300 -0.152 0.000 1.063 40 M CA 2.015 57.190 55.300 -0.208 0.000 1.119 40 M CB -0.773 31.495 32.600 -0.552 0.000 1.377 40 M HN 0.066 nan 8.290 nan 0.000 0.415 41 T N 0.705 115.229 114.554 -0.049 0.000 2.684 41 T HA -0.114 4.236 4.350 0.000 0.000 0.267 41 T C 1.830 176.621 174.700 0.153 0.000 1.036 41 T CA 1.774 63.978 62.100 0.174 0.000 1.148 41 T CB -0.773 68.177 68.868 0.137 0.000 0.863 41 T HN 0.558 nan 8.240 nan 0.000 0.436 42 A N 1.673 124.547 122.820 0.090 0.000 1.883 42 A HA -0.156 4.164 4.320 0.000 0.000 0.217 42 A C 2.222 179.855 177.584 0.082 0.000 1.186 42 A CA 2.167 54.270 52.037 0.109 0.000 0.624 42 A CB -0.633 18.505 19.000 0.231 0.000 0.822 42 A HN 0.523 nan 8.150 nan 0.000 0.444 43 K N -0.377 120.032 120.400 0.016 0.000 2.032 43 K HA -0.126 4.194 4.320 0.000 0.000 0.209 43 K C 1.799 178.329 176.600 -0.117 0.000 1.048 43 K CA 1.821 58.040 56.287 -0.112 0.000 0.927 43 K CB -0.328 32.049 32.500 -0.205 0.000 0.712 43 K HN 0.206 nan 8.250 nan 0.000 0.441 44 V N 0.698 120.538 119.914 -0.123 0.000 2.343 44 V HA -0.221 3.899 4.120 0.000 0.000 0.247 44 V C 2.343 178.356 176.094 -0.134 0.000 1.051 44 V CA 1.506 63.695 62.300 -0.185 0.000 1.036 44 V CB -0.091 31.499 31.823 -0.390 0.000 0.654 44 V HN 0.201 nan 8.190 nan 0.000 0.451 45 V N -0.184 119.708 119.914 -0.037 0.000 2.261 45 V HA -0.265 3.855 4.120 0.000 0.000 0.246 45 V C 2.256 178.165 176.094 -0.309 0.000 1.047 45 V CA 2.127 64.299 62.300 -0.214 0.000 1.015 45 V CB -0.504 31.256 31.823 -0.106 0.000 0.642 45 V HN 0.458 nan 8.190 nan 0.000 0.446 46 L N -0.067 121.063 121.223 -0.156 0.000 2.353 46 L HA -0.075 4.265 4.340 0.000 0.000 0.220 46 L C 2.180 178.975 176.870 -0.126 0.000 1.133 46 L CA 1.112 55.880 54.840 -0.120 0.000 0.798 46 L CB -0.481 41.555 42.059 -0.039 0.000 0.922 46 L HN 0.367 nan 8.230 nan 0.000 0.445 47 A N -2.047 120.687 122.820 -0.145 0.000 2.308 47 A HA 0.099 4.419 4.320 0.000 0.000 0.217 47 A C 0.751 178.257 177.584 -0.129 0.000 1.216 47 A CA -0.220 51.742 52.037 -0.124 0.000 0.864 47 A CB 0.067 18.993 19.000 -0.123 0.000 0.902 47 A HN 0.152 nan 8.150 nan 0.000 0.499 48 Q N 0.845 120.533 119.800 -0.186 0.000 2.311 48 Q HA 0.090 4.430 4.340 0.000 0.000 0.272 48 Q C 1.492 177.442 176.000 -0.084 0.000 1.012 48 Q CA 0.663 56.371 55.803 -0.158 0.000 0.891 48 Q CB 1.030 29.582 28.738 -0.310 0.000 1.201 48 Q HN 0.595 nan 8.270 nan 0.000 0.391 49 S N 2.311 117.990 115.700 -0.034 0.000 2.370 49 S HA -0.186 4.284 4.470 0.000 0.000 0.226 49 S C 0.974 175.582 174.600 0.014 0.000 1.033 49 S CA 1.442 59.636 58.200 -0.010 0.000 1.011 49 S CB -0.140 63.060 63.200 0.001 0.000 0.852 49 S HN 0.739 nan 8.310 nan 0.000 0.457 50 N N 1.750 120.480 118.700 0.050 0.000 2.410 50 N HA 0.106 4.846 4.740 0.000 0.000 0.231 50 N C -0.112 175.484 175.510 0.142 0.000 1.172 50 N CA -0.366 52.740 53.050 0.094 0.000 0.849 50 N CB -0.552 38.009 38.487 0.123 0.000 1.116 50 N HN 0.464 nan 8.380 nan 0.000 0.485 51 L N 1.154 122.408 121.223 0.050 0.000 2.462 51 L HA 0.294 4.634 4.340 0.000 0.000 0.272 51 L C -0.475 176.443 176.870 0.080 0.000 1.166 51 L CA 0.208 55.062 54.840 0.023 0.000 0.880 51 L CB 0.184 42.184 42.059 -0.099 0.000 1.142 51 L HN 0.175 nan 8.230 nan 0.000 0.473 52 N N 4.612 123.400 118.700 0.146 0.000 2.577 52 N HA 0.216 4.956 4.740 0.000 0.000 0.275 52 N C 0.396 175.977 175.510 0.118 0.000 1.091 52 N CA -0.452 52.664 53.050 0.109 0.000 0.843 52 N CB 0.742 39.289 38.487 0.100 0.000 1.295 52 N HN 0.762 nan 8.380 nan 0.000 0.530 53 L N 0.961 122.236 121.223 0.087 0.000 2.265 53 L HA -0.069 4.271 4.340 0.000 0.000 0.215 53 L C 0.661 177.588 176.870 0.096 0.000 1.117 53 L CA 0.999 55.894 54.840 0.090 0.000 0.782 53 L CB 0.051 42.155 42.059 0.076 0.000 0.914 53 L HN 0.496 nan 8.230 nan 0.000 0.441 54 D N 0.306 120.755 120.400 0.082 0.000 2.349 54 D HA 0.093 4.733 4.640 0.000 0.000 0.215 54 D C 0.994 177.333 176.300 0.064 0.000 1.016 54 D CA 0.229 54.273 54.000 0.073 0.000 0.870 54 D CB 0.264 41.099 40.800 0.058 0.000 0.917 54 D HN 0.185 nan 8.370 nan 0.000 0.524 55 A N 1.265 124.127 122.820 0.070 0.000 2.520 55 A HA 0.088 4.408 4.320 0.000 0.000 0.245 55 A C 0.416 178.024 177.584 0.040 0.000 1.072 55 A CA 0.293 52.359 52.037 0.049 0.000 0.761 55 A CB 0.298 19.330 19.000 0.053 0.000 1.004 55 A HN -0.070 nan 8.150 nan 0.000 0.499 56 K N 1.189 121.602 120.400 0.021 0.000 2.130 56 K HA 0.590 4.910 4.320 0.000 0.000 0.268 56 K C -1.026 175.573 176.600 -0.002 0.000 0.983 56 K CA -0.316 55.983 56.287 0.020 0.000 0.893 56 K CB 1.797 34.309 32.500 0.019 0.000 1.066 56 K HN 0.419 nan 8.250 nan 0.000 0.450 57 V N 2.193 122.111 119.914 0.006 0.000 2.604 57 V HA 0.257 4.377 4.120 0.000 0.000 0.305 57 V C -0.584 175.522 176.094 0.020 0.000 1.043 57 V CA -0.785 61.512 62.300 -0.005 0.000 0.888 57 V CB 2.290 34.104 31.823 -0.014 0.000 0.995 57 V HN 0.796 nan 8.190 nan 0.000 0.429 58 T N 6.205 120.760 114.554 0.001 0.000 2.780 58 T HA 0.391 4.741 4.350 0.000 0.000 0.294 58 T C 0.147 174.838 174.700 -0.015 0.000 0.949 58 T CA -0.251 61.840 62.100 -0.014 0.000 1.074 58 T CB 0.256 69.093 68.868 -0.051 0.000 0.910 58 T HN 0.293 nan 8.240 nan 0.000 0.501 59 I N 4.698 125.272 120.570 0.006 0.000 2.578 59 I HA 0.051 4.221 4.170 0.000 0.000 0.286 59 I C 0.891 176.840 176.117 -0.280 0.000 1.126 59 I CA -0.066 61.236 61.300 0.003 0.000 1.380 59 I CB -0.299 37.750 38.000 0.082 0.000 1.408 59 I HN 0.502 nan 8.210 nan 0.000 0.532 60 Q N 4.938 124.230 119.800 -0.846 0.000 2.306 60 Q HA 0.073 4.414 4.340 0.000 0.000 0.241 60 Q C 1.092 176.734 176.000 -0.596 0.000 0.948 60 Q CA -0.450 54.848 55.803 -0.843 0.000 0.886 60 Q CB 1.191 29.194 28.738 -1.225 0.000 1.227 60 Q HN 0.320 nan 8.270 nan 0.000 0.457 61 K N 1.984 122.187 120.400 -0.329 0.000 2.152 61 K HA -0.137 4.183 4.320 0.000 0.000 0.206 61 K C 1.617 178.139 176.600 -0.130 0.000 1.048 61 K CA 1.760 57.949 56.287 -0.164 0.000 0.933 61 K CB -0.493 31.946 32.500 -0.100 0.000 0.721 61 K HN 0.632 nan 8.250 nan 0.000 0.447 62 A N -0.107 122.579 122.820 -0.223 0.000 1.940 62 A HA -0.166 4.154 4.320 0.000 0.000 0.219 62 A C 1.883 179.524 177.584 0.094 0.000 1.176 62 A CA 1.632 53.628 52.037 -0.069 0.000 0.631 62 A CB -0.915 17.996 19.000 -0.149 0.000 0.814 62 A HN 0.405 nan 8.150 nan 0.000 0.446 63 Y N 0.011 120.193 120.300 -0.195 0.000 2.181 63 Y HA -0.120 4.430 4.550 -0.000 0.000 0.288 63 Y C 3.106 179.087 175.900 0.135 0.000 1.146 63 Y CA 0.561 58.601 58.100 -0.099 0.000 1.164 63 Y CB -1.381 36.959 38.460 -0.200 0.000 0.982 63 Y HN 0.375 nan 8.280 nan 0.000 0.515 64 S N -0.182 115.646 115.700 0.213 0.000 2.355 64 S HA -0.155 4.315 4.470 0.000 0.000 0.222 64 S C 1.737 176.443 174.600 0.178 0.000 1.031 64 S CA 1.450 59.752 58.200 0.170 0.000 0.993 64 S CB -0.330 62.927 63.200 0.095 0.000 0.859 64 S HN 0.368 nan 8.310 nan 0.000 0.453 65 D N -0.242 120.258 120.400 0.167 0.000 2.178 65 D HA -0.087 4.553 4.640 0.000 0.000 0.201 65 D C 1.534 177.958 176.300 0.207 0.000 0.980 65 D CA 1.028 55.120 54.000 0.153 0.000 0.842 65 D CB -0.438 40.441 40.800 0.131 0.000 0.948 65 D HN 0.625 nan 8.370 nan 0.000 0.472 66 Y N 1.557 121.976 120.300 0.199 0.000 2.145 66 Y HA -0.252 4.298 4.550 0.000 0.000 0.286 66 Y C 2.268 178.257 175.900 0.148 0.000 1.145 66 Y CA 1.853 60.090 58.100 0.228 0.000 1.148 66 Y CB -0.310 38.420 38.460 0.450 0.000 0.981 66 Y HN -0.063 nan 8.280 nan 0.000 0.507 67 V N -2.442 117.620 119.914 0.245 0.000 2.407 67 V HA -0.217 3.903 4.120 0.000 0.000 0.248 67 V C 2.016 178.100 176.094 -0.017 0.000 1.055 67 V CA 1.769 64.117 62.300 0.080 0.000 1.049 67 V CB -1.559 30.342 31.823 0.130 0.000 0.662 67 V HN 0.292 nan 8.190 nan 0.000 0.455 68 V N 1.240 121.170 119.914 0.025 0.000 2.270 68 V HA -0.124 3.996 4.120 0.000 0.000 0.245 68 V C 3.141 179.216 176.094 -0.033 0.000 1.043 68 V CA 2.199 64.505 62.300 0.010 0.000 1.014 68 V CB -1.376 30.471 31.823 0.040 0.000 0.645 68 V HN 0.638 nan 8.190 nan 0.000 0.447 69 A N 0.085 122.874 122.820 -0.050 0.000 1.972 69 A HA -0.189 4.131 4.320 0.000 0.000 0.219 69 A C 1.867 179.366 177.584 -0.141 0.000 1.169 69 A CA 1.880 53.872 52.037 -0.076 0.000 0.635 69 A CB -0.481 18.485 19.000 -0.057 0.000 0.810 69 A HN 0.647 nan 8.150 nan 0.000 0.446 70 N N -0.341 118.215 118.700 -0.241 0.000 2.203 70 N HA -0.001 4.739 4.740 0.000 0.000 0.207 70 N C -0.457 174.957 175.510 -0.160 0.000 1.130 70 N CA -0.037 52.859 53.050 -0.257 0.000 0.861 70 N CB 0.159 38.357 38.487 -0.480 0.000 1.005 70 N HN 0.317 nan 8.380 nan 0.000 0.507 71 N N 1.132 119.769 118.700 -0.104 0.000 2.716 71 N HA -0.172 4.568 4.740 0.000 0.000 0.250 71 N C -0.445 175.031 175.510 -0.056 0.000 1.033 71 N CA 0.542 53.558 53.050 -0.056 0.000 0.727 71 N CB -0.891 37.571 38.487 -0.042 0.000 0.950 71 N HN 0.345 nan 8.380 nan 0.000 0.541 72 A N -0.114 122.664 122.820 -0.070 0.000 2.316 72 A HA 0.532 4.852 4.320 0.000 0.000 0.284 72 A C 0.782 178.357 177.584 -0.015 0.000 1.115 72 A CA -0.081 51.932 52.037 -0.040 0.000 0.812 72 A CB 1.043 20.025 19.000 -0.029 0.000 1.064 72 A HN 0.294 nan 8.150 nan 0.000 0.489 73 S N 0.180 115.873 115.700 -0.012 0.000 2.573 73 S HA 0.403 4.873 4.470 0.000 0.000 0.277 73 S C 0.011 174.572 174.600 -0.064 0.000 1.346 73 S CA 0.378 58.561 58.200 -0.029 0.000 1.034 73 S CB 0.038 63.227 63.200 -0.019 0.000 0.879 73 S HN 0.857 nan 8.310 nan 0.000 0.528 74 Q N 1.308 121.012 119.800 -0.159 0.000 2.511 74 Q HA 0.748 5.088 4.340 0.000 0.000 0.289 74 Q C -0.452 175.333 176.000 -0.358 0.000 1.021 74 Q CA -0.872 54.786 55.803 -0.241 0.000 0.785 74 Q CB 1.273 29.849 28.738 -0.269 0.000 1.472 74 Q HN 0.528 nan 8.270 nan 0.000 0.411 75 A N 0.114 122.774 122.820 -0.267 0.000 2.308 75 A HA 0.149 4.469 4.320 0.000 0.000 0.217 75 A C 0.032 177.798 177.584 0.302 0.000 1.216 75 A CA 0.179 52.106 52.037 -0.183 0.000 0.864 75 A CB -0.540 18.195 19.000 -0.441 0.000 0.902 75 A HN 0.806 nan 8.150 nan 0.000 0.499 76 H N -1.243 117.952 119.070 0.207 0.000 2.839 76 H HA -0.135 4.421 4.556 0.000 0.000 0.298 76 H C -0.408 175.058 175.328 0.229 0.000 1.224 76 H CA 0.760 56.937 56.048 0.215 0.000 1.144 76 H CB -2.220 27.678 29.762 0.226 0.000 1.372 76 H HN 0.455 nan 8.280 nan 0.000 0.408 77 L N 1.189 122.575 121.223 0.272 0.000 2.490 77 L HA 0.104 4.444 4.340 0.000 0.000 0.274 77 L C 1.310 178.290 176.870 0.184 0.000 1.201 77 L CA 0.393 55.381 54.840 0.247 0.000 0.869 77 L CB 0.350 42.535 42.059 0.210 0.000 1.123 77 L HN 0.106 nan 8.230 nan 0.000 0.484 78 I N 3.157 123.817 120.570 0.149 0.000 2.342 78 I HA 0.120 4.290 4.170 0.000 0.000 0.291 78 I C 0.120 176.275 176.117 0.063 0.000 1.010 78 I CA -0.568 60.792 61.300 0.099 0.000 1.308 78 I CB 1.435 39.481 38.000 0.077 0.000 1.400 78 I HN 0.221 nan 8.210 nan 0.000 0.488 79 V N 6.770 126.707 119.914 0.038 0.000 2.617 79 V HA 0.154 4.274 4.120 0.000 0.000 0.304 79 V C 1.286 177.372 176.094 -0.014 0.000 1.040 79 V CA 1.542 63.836 62.300 -0.010 0.000 1.149 79 V CB 0.088 31.894 31.823 -0.028 0.000 0.914 79 V HN 1.183 nan 8.190 nan 0.000 0.487 80 G N 3.960 112.740 108.800 -0.034 0.000 2.308 80 G HA2 -0.197 3.763 3.960 0.000 0.000 0.221 80 G HA3 -0.197 3.763 3.960 0.000 0.000 0.221 80 G C 0.004 174.898 174.900 -0.009 0.000 1.032 80 G CA 0.052 45.135 45.100 -0.027 0.000 0.623 80 G HN 0.677 nan 8.290 nan 0.000 0.506 81 D N 1.409 121.815 120.400 0.011 0.000 2.400 81 D HA 0.509 5.149 4.640 0.000 0.000 0.238 81 D C 0.587 176.904 176.300 0.027 0.000 1.157 81 D CA 0.491 54.505 54.000 0.025 0.000 0.889 81 D CB 0.587 41.416 40.800 0.047 0.000 1.199 81 D HN 0.361 nan 8.370 nan 0.000 0.436 82 K N 0.695 121.112 120.400 0.027 0.000 2.293 82 K HA 0.510 4.830 4.320 0.000 0.000 0.267 82 K C -1.087 175.542 176.600 0.049 0.000 1.010 82 K CA -0.656 55.648 56.287 0.029 0.000 0.875 82 K CB 1.588 34.098 32.500 0.016 0.000 1.106 82 K HN 0.070 nan 8.250 nan 0.000 0.450 83 V N 2.283 122.236 119.914 0.066 0.000 2.604 83 V HA 0.320 4.440 4.120 0.000 0.000 0.305 83 V C 0.295 176.442 176.094 0.087 0.000 1.043 83 V CA -1.012 61.346 62.300 0.096 0.000 0.888 83 V CB 1.832 33.735 31.823 0.135 0.000 0.995 83 V HN 0.923 nan 8.190 nan 0.000 0.429 84 T N 1.092 115.709 114.554 0.106 0.000 2.868 84 T HA 0.310 4.660 4.350 0.000 0.000 0.292 84 T C 1.214 175.980 174.700 0.110 0.000 1.028 84 T CA -0.353 61.807 62.100 0.100 0.000 1.059 84 T CB 1.390 70.326 68.868 0.113 0.000 0.991 84 T HN 0.230 nan 8.240 nan 0.000 0.531 85 V N 1.543 121.519 119.914 0.103 0.000 2.332 85 V HA -0.147 3.973 4.120 0.000 0.000 0.248 85 V C 2.994 179.149 176.094 0.101 0.000 1.055 85 V CA 2.234 64.601 62.300 0.113 0.000 1.038 85 V CB -1.035 30.893 31.823 0.174 0.000 0.651 85 V HN 0.956 nan 8.190 nan 0.000 0.450 86 R N -0.153 120.422 120.500 0.125 0.000 2.083 86 R HA -0.236 4.104 4.340 0.000 0.000 0.237 86 R C 2.396 178.838 176.300 0.237 0.000 1.137 86 R CA 2.122 58.314 56.100 0.153 0.000 0.951 86 R CB -0.267 30.157 30.300 0.207 0.000 0.851 86 R HN 0.569 nan 8.270 nan 0.000 0.434 87 Q N 0.194 120.157 119.800 0.272 0.000 2.135 87 Q HA -0.144 4.196 4.340 0.000 0.000 0.204 87 Q C 2.248 178.440 176.000 0.321 0.000 0.981 87 Q CA 1.649 57.676 55.803 0.374 0.000 0.856 87 Q CB -0.058 28.896 28.738 0.362 0.000 0.902 87 Q HN 0.412 nan 8.270 nan 0.000 0.425 88 L N 0.049 121.369 121.223 0.161 0.000 2.093 88 L HA -0.194 4.146 4.340 0.000 0.000 0.208 88 L C 2.193 179.018 176.870 -0.075 0.000 1.085 88 L CA 0.824 55.682 54.840 0.030 0.000 0.755 88 L CB -0.324 41.728 42.059 -0.013 0.000 0.904 88 L HN 0.285 nan 8.230 nan 0.000 0.435 89 L N -1.789 119.390 121.223 -0.073 0.000 2.093 89 L HA -0.232 4.108 4.340 0.000 0.000 0.208 89 L C 2.456 179.140 176.870 -0.311 0.000 1.085 89 L CA 1.363 56.082 54.840 -0.201 0.000 0.755 89 L CB -0.470 41.447 42.059 -0.237 0.000 0.904 89 L HN 0.180 nan 8.230 nan 0.000 0.435 90 Y N -0.333 119.818 120.300 -0.248 0.000 2.263 90 Y HA -0.108 4.442 4.550 0.000 0.000 0.292 90 Y C 2.539 178.170 175.900 -0.449 0.000 1.130 90 Y CA 1.200 59.106 58.100 -0.322 0.000 1.179 90 Y CB -0.555 37.559 38.460 -0.576 0.000 0.998 90 Y HN 0.117 nan 8.280 nan 0.000 0.532 91 G N -0.493 107.986 108.800 -0.534 0.000 2.443 91 G HA2 -0.216 3.744 3.960 0.000 0.000 0.219 91 G HA3 -0.216 3.744 3.960 0.000 0.000 0.219 91 G C 1.563 176.082 174.900 -0.635 0.000 1.131 91 G CA 0.839 45.208 45.100 -1.218 0.000 0.775 91 G HN 0.344 nan 8.290 nan 0.000 0.547 92 L N -0.062 120.935 121.223 -0.378 0.000 2.044 92 L HA 0.165 4.505 4.340 0.000 0.000 0.205 92 L C 2.489 179.224 176.870 -0.225 0.000 1.075 92 L CA 1.509 56.194 54.840 -0.258 0.000 0.747 92 L CB -0.166 41.775 42.059 -0.196 0.000 0.903 92 L HN 0.054 nan 8.230 nan 0.000 0.435 93 M N -1.514 117.938 119.600 -0.246 0.000 2.435 93 M HA 0.047 4.527 4.480 0.000 0.000 0.265 93 M C 1.949 178.156 176.300 -0.154 0.000 1.104 93 M CA 1.010 56.183 55.300 -0.212 0.000 1.140 93 M CB -0.755 31.658 32.600 -0.312 0.000 1.372 93 M HN 0.237 nan 8.290 nan 0.000 0.456 94 L N 0.601 121.733 121.223 -0.150 0.000 2.194 94 L HA 0.069 4.409 4.340 0.000 0.000 0.197 94 L C -0.814 176.019 176.870 -0.060 0.000 1.106 94 L CA 1.619 56.433 54.840 -0.043 0.000 0.785 94 L CB -1.763 40.358 42.059 0.104 0.000 0.960 94 L HN 0.074 nan 8.230 nan 0.000 0.465 95 P HA 0.142 nan 4.420 nan 0.000 0.256 95 P C -0.083 177.132 177.300 -0.141 0.000 1.384 95 P CA 0.601 63.623 63.100 -0.130 0.000 0.879 95 P CB 0.157 31.714 31.700 -0.238 0.000 1.403 96 A N -0.405 122.331 122.820 -0.140 0.000 2.519 96 A HA -0.061 4.259 4.320 0.000 0.000 0.297 96 A C 0.873 178.380 177.584 -0.128 0.000 1.472 96 A CA 0.495 52.471 52.037 -0.101 0.000 0.739 96 A CB -2.264 16.712 19.000 -0.040 0.000 1.096 96 A HN 0.451 nan 8.150 nan 0.000 0.414 97 G N -0.803 107.873 108.800 -0.207 0.000 2.444 97 G HA2 0.351 4.311 3.960 0.000 0.000 0.303 97 G HA3 0.351 4.311 3.960 0.000 0.000 0.303 97 G C 1.004 175.848 174.900 -0.093 0.000 1.032 97 G CA 0.303 45.285 45.100 -0.198 0.000 1.137 97 G HN 0.947 nan 8.290 nan 0.000 0.430 98 C N 1.853 121.155 119.300 0.003 0.000 2.448 98 C HA -0.033 4.427 4.460 0.000 0.000 0.280 98 C C 2.457 177.536 174.990 0.148 0.000 1.398 98 C CA 0.894 59.995 59.018 0.139 0.000 1.774 98 C CB -0.315 27.576 27.740 0.251 0.000 1.888 98 C HN 0.854 nan 8.230 nan 0.000 0.519 99 D N 1.541 121.989 120.400 0.079 0.000 2.149 99 D HA -0.049 4.591 4.640 0.000 0.000 0.201 99 D C 2.051 178.243 176.300 -0.180 0.000 0.972 99 D CA 1.487 55.514 54.000 0.045 0.000 0.835 99 D CB -0.711 40.147 40.800 0.096 0.000 0.966 99 D HN 0.413 nan 8.370 nan 0.000 0.476 100 A N 1.224 123.942 122.820 -0.171 0.000 1.930 100 A HA 0.146 4.466 4.320 0.000 0.000 0.217 100 A C 2.440 179.834 177.584 -0.317 0.000 1.175 100 A CA 2.189 54.084 52.037 -0.236 0.000 0.627 100 A CB -0.891 17.973 19.000 -0.227 0.000 0.815 100 A HN 0.339 nan 8.150 nan 0.000 0.443 101 A N -1.314 121.356 122.820 -0.250 0.000 1.877 101 A HA -0.140 4.180 4.320 0.000 0.000 0.216 101 A C 2.177 179.305 177.584 -0.760 0.000 1.186 101 A CA 1.733 53.592 52.037 -0.296 0.000 0.620 101 A CB -0.842 18.177 19.000 0.032 0.000 0.822 101 A HN 0.613 nan 8.150 nan 0.000 0.443 102 Y N 0.678 120.347 120.300 -1.052 0.000 2.145 102 Y HA -0.133 4.417 4.550 0.000 0.000 0.286 102 Y C 2.802 177.897 175.900 -1.341 0.000 1.145 102 Y CA 0.782 57.927 58.100 -1.592 0.000 1.148 102 Y CB -1.082 36.759 38.460 -1.032 0.000 0.981 102 Y HN 0.335 nan 8.280 nan 0.000 0.507 103 A N 0.145 122.251 122.820 -1.191 0.000 1.883 103 A HA -0.198 4.122 4.320 0.000 0.000 0.217 103 A C 2.485 179.698 177.584 -0.619 0.000 1.186 103 A CA 1.951 53.316 52.037 -1.119 0.000 0.624 103 A CB -1.189 17.377 19.000 -0.723 0.000 0.822 103 A HN 0.505 nan 8.150 nan 0.000 0.444 104 L N -1.000 119.894 121.223 -0.549 0.000 2.056 104 L HA -0.170 4.170 4.340 0.000 0.000 0.207 104 L C 3.110 179.598 176.870 -0.637 0.000 1.078 104 L CA 0.989 55.581 54.840 -0.415 0.000 0.749 104 L CB -0.540 41.319 42.059 -0.334 0.000 0.901 104 L HN 0.447 nan 8.230 nan 0.000 0.433 105 A N -0.262 121.953 122.820 -1.009 0.000 1.902 105 A HA -0.275 4.045 4.320 0.000 0.000 0.217 105 A C 2.029 179.334 177.584 -0.466 0.000 1.181 105 A CA 2.064 53.409 52.037 -1.154 0.000 0.623 105 A CB -0.586 17.742 19.000 -1.121 0.000 0.818 105 A HN 0.396 nan 8.150 nan 0.000 0.443 106 D N -0.475 119.695 120.400 -0.383 0.000 2.144 106 D HA -0.157 4.483 4.640 0.000 0.000 0.199 106 D C 1.929 178.121 176.300 -0.181 0.000 0.984 106 D CA 1.549 55.444 54.000 -0.175 0.000 0.834 106 D CB -0.053 40.665 40.800 -0.137 0.000 0.955 106 D HN 0.326 nan 8.370 nan 0.000 0.465 107 K N -0.596 119.629 120.400 -0.292 0.000 2.001 107 K HA -0.099 4.221 4.320 0.000 0.000 0.208 107 K C 1.717 178.016 176.600 -0.502 0.000 1.048 107 K CA 1.392 57.425 56.287 -0.422 0.000 0.932 107 K CB -0.693 31.459 32.500 -0.580 0.000 0.715 107 K HN 0.272 nan 8.250 nan 0.000 0.437 108 Y N -0.130 120.152 120.300 -0.031 0.000 2.457 108 Y HA 0.330 4.880 4.550 -0.000 0.000 0.263 108 Y C 1.132 177.149 175.900 0.194 0.000 1.164 108 Y CA -0.241 57.921 58.100 0.103 0.000 1.274 108 Y CB 0.430 39.002 38.460 0.188 0.000 1.097 108 Y HN 0.082 nan 8.280 nan 0.000 0.523 109 G N -0.016 108.943 108.800 0.266 0.000 2.539 109 G HA2 0.251 4.211 3.960 0.000 0.000 0.258 109 G HA3 0.251 4.211 3.960 0.000 0.000 0.258 109 G C -0.520 174.457 174.900 0.128 0.000 1.202 109 G CA -0.391 44.859 45.100 0.250 0.000 0.851 109 G HN 0.096 nan 8.290 nan 0.000 0.556 110 S N -0.308 115.455 115.700 0.105 0.000 2.480 110 S HA 0.777 5.247 4.470 0.000 0.000 0.286 110 S C 0.318 174.951 174.600 0.055 0.000 1.180 110 S CA 0.395 58.635 58.200 0.066 0.000 1.075 110 S CB 0.552 63.784 63.200 0.054 0.000 0.996 110 S HN 1.799 nan 8.310 nan 0.000 0.487 111 G N 2.285 111.109 108.800 0.039 0.000 2.347 111 G HA2 0.202 4.162 3.960 0.000 0.000 0.303 111 G HA3 0.202 4.162 3.960 0.000 0.000 0.303 111 G C -0.062 174.853 174.900 0.025 0.000 1.481 111 G CA -0.383 44.739 45.100 0.036 0.000 0.914 111 G HN 0.514 nan 8.290 nan 0.000 0.638 112 S N -0.727 114.987 115.700 0.023 0.000 2.548 112 S HA 0.321 4.791 4.470 0.000 0.000 0.215 112 S C 1.129 175.739 174.600 0.017 0.000 0.976 112 S CA 1.114 59.324 58.200 0.016 0.000 0.908 112 S CB 0.095 63.304 63.200 0.014 0.000 0.781 112 S HN 1.395 nan 8.310 nan 0.000 0.519 113 T N -1.595 112.976 114.554 0.028 0.000 2.901 113 T HA 0.531 4.881 4.350 0.000 0.000 0.293 113 T C 0.456 175.186 174.700 0.050 0.000 1.084 113 T CA -0.915 61.205 62.100 0.034 0.000 1.008 113 T CB 2.122 71.014 68.868 0.041 0.000 1.170 113 T HN -0.069 nan 8.240 nan 0.000 0.509 114 R N 0.551 121.088 120.500 0.061 0.000 2.091 114 R HA -0.029 4.311 4.340 0.000 0.000 0.238 114 R C 2.525 178.911 176.300 0.142 0.000 1.136 114 R CA 1.880 58.041 56.100 0.103 0.000 0.959 114 R CB -1.001 29.372 30.300 0.121 0.000 0.856 114 R HN 0.823 nan 8.270 nan 0.000 0.437 115 A N 0.562 123.457 122.820 0.126 0.000 1.883 115 A HA -0.168 4.152 4.320 0.000 0.000 0.217 115 A C 2.360 180.005 177.584 0.101 0.000 1.186 115 A CA 1.907 54.015 52.037 0.119 0.000 0.624 115 A CB -0.947 18.109 19.000 0.094 0.000 0.822 115 A HN 0.554 nan 8.150 nan 0.000 0.444 116 A N -0.355 122.514 122.820 0.082 0.000 1.898 116 A HA -0.145 4.175 4.320 0.000 0.000 0.216 116 A C 2.247 179.882 177.584 0.085 0.000 1.181 116 A CA 1.461 53.541 52.037 0.072 0.000 0.620 116 A CB -0.459 18.573 19.000 0.055 0.000 0.819 116 A HN 0.555 nan 8.150 nan 0.000 0.442 117 R N -0.706 119.846 120.500 0.087 0.000 2.115 117 R HA -0.051 4.289 4.340 0.000 0.000 0.230 117 R C 1.989 178.375 176.300 0.144 0.000 1.111 117 R CA 1.270 57.429 56.100 0.099 0.000 0.976 117 R CB -0.542 29.796 30.300 0.063 0.000 0.870 117 R HN 0.388 nan 8.270 nan 0.000 0.445 118 V N 1.575 121.578 119.914 0.148 0.000 2.343 118 V HA -0.273 3.847 4.120 0.000 0.000 0.247 118 V C 2.426 178.648 176.094 0.213 0.000 1.051 118 V CA 1.770 64.188 62.300 0.197 0.000 1.036 118 V CB -0.413 31.533 31.823 0.206 0.000 0.654 118 V HN 0.300 nan 8.190 nan 0.000 0.451 119 K N -0.056 120.432 120.400 0.146 0.000 2.057 119 K HA -0.206 4.114 4.320 0.000 0.000 0.207 119 K C 2.495 179.160 176.600 0.108 0.000 1.049 119 K CA 1.787 58.142 56.287 0.112 0.000 0.931 119 K CB -0.345 32.204 32.500 0.082 0.000 0.714 119 K HN 0.427 nan 8.250 nan 0.000 0.440 120 S N -0.100 115.667 115.700 0.112 0.000 2.356 120 S HA -0.195 4.275 4.470 0.000 0.000 0.223 120 S C 1.828 176.484 174.600 0.093 0.000 1.032 120 S CA 1.234 59.487 58.200 0.089 0.000 1.005 120 S CB -0.519 62.735 63.200 0.091 0.000 0.867 120 S HN 0.450 nan 8.310 nan 0.000 0.449 121 F N 1.742 121.709 119.950 0.029 0.000 2.134 121 F HA 0.026 4.552 4.527 -0.000 0.000 0.299 121 F C 1.917 177.714 175.800 -0.004 0.000 1.097 121 F CA 1.629 59.639 58.000 0.017 0.000 1.264 121 F CB -0.313 38.699 39.000 0.021 0.000 1.001 121 F HN 0.232 nan 8.300 nan 0.000 0.479 122 I N -0.126 120.539 120.570 0.158 0.000 2.361 122 I HA -0.237 3.933 4.170 0.000 0.000 0.251 122 I C 2.677 178.751 176.117 -0.073 0.000 1.133 122 I CA 1.275 62.599 61.300 0.040 0.000 1.413 122 I CB -1.161 36.890 38.000 0.085 0.000 1.073 122 I HN 0.292 nan 8.210 nan 0.000 0.424 123 G N 0.907 109.679 108.800 -0.047 0.000 2.418 123 G HA2 -0.215 3.745 3.960 0.000 0.000 0.217 123 G HA3 -0.215 3.745 3.960 0.000 0.000 0.217 123 G C 1.713 176.543 174.900 -0.117 0.000 1.158 123 G CA 0.462 45.532 45.100 -0.051 0.000 0.771 123 G HN 0.328 nan 8.290 nan 0.000 0.545 124 K N -0.284 119.987 120.400 -0.214 0.000 2.147 124 K HA 0.052 4.372 4.320 0.000 0.000 0.205 124 K C 2.598 179.000 176.600 -0.329 0.000 1.049 124 K CA 1.022 57.136 56.287 -0.288 0.000 0.936 124 K CB -0.216 32.031 32.500 -0.421 0.000 0.722 124 K HN 0.314 nan 8.250 nan 0.000 0.446 125 M N 0.865 120.220 119.600 -0.409 0.000 2.086 125 M HA -0.156 4.324 4.480 0.000 0.000 0.261 125 M C 1.743 177.993 176.300 -0.084 0.000 1.067 125 M CA 1.364 56.429 55.300 -0.392 0.000 1.116 125 M CB -0.287 31.965 32.600 -0.579 0.000 1.348 125 M HN 0.108 nan 8.290 nan 0.000 0.407 126 N N -0.293 118.407 118.700 0.001 0.000 2.244 126 N HA -0.089 4.652 4.740 0.000 0.000 0.183 126 N C 1.653 177.163 175.510 -0.001 0.000 1.016 126 N CA 1.548 54.631 53.050 0.054 0.000 0.866 126 N CB -0.427 38.053 38.487 -0.012 0.000 0.980 126 N HN 0.328 nan 8.380 nan 0.000 0.430 127 T N 0.994 115.520 114.554 -0.048 0.000 2.821 127 T HA -0.022 4.329 4.350 0.000 0.000 0.267 127 T C 1.957 176.618 174.700 -0.064 0.000 1.046 127 T CA 1.158 63.226 62.100 -0.054 0.000 1.139 127 T CB -0.162 68.663 68.868 -0.071 0.000 0.871 127 T HN 0.312 nan 8.240 nan 0.000 0.454 128 A N 1.401 124.170 122.820 -0.086 0.000 1.902 128 A HA 0.173 4.493 4.320 0.000 0.000 0.217 128 A C 2.633 180.187 177.584 -0.051 0.000 1.181 128 A CA 1.766 53.749 52.037 -0.090 0.000 0.623 128 A CB -1.062 17.856 19.000 -0.136 0.000 0.818 128 A HN 0.495 nan 8.150 nan 0.000 0.443 129 A N -1.048 121.774 122.820 0.003 0.000 1.877 129 A HA -0.107 4.213 4.320 0.000 0.000 0.216 129 A C 2.316 179.856 177.584 -0.073 0.000 1.186 129 A CA 2.348 54.382 52.037 -0.005 0.000 0.620 129 A CB -1.342 17.671 19.000 0.022 0.000 0.822 129 A HN 0.413 nan 8.150 nan 0.000 0.443 130 T N 0.725 115.241 114.554 -0.063 0.000 2.720 130 T HA -0.138 4.212 4.350 0.000 0.000 0.268 130 T C 1.795 176.444 174.700 -0.084 0.000 1.037 130 T CA 1.610 63.663 62.100 -0.078 0.000 1.144 130 T CB -0.435 68.407 68.868 -0.043 0.000 0.864 130 T HN 0.505 nan 8.240 nan 0.000 0.444 131 N N 1.108 119.766 118.700 -0.070 0.000 2.289 131 N HA 0.050 4.790 4.740 0.000 0.000 0.184 131 N C 1.535 176.999 175.510 -0.076 0.000 1.016 131 N CA 0.596 53.606 53.050 -0.067 0.000 0.872 131 N CB -0.372 38.076 38.487 -0.065 0.000 0.973 131 N HN 0.362 nan 8.380 nan 0.000 0.433 132 L N -0.594 120.576 121.223 -0.089 0.000 2.554 132 L HA 0.114 4.454 4.340 0.000 0.000 0.226 132 L C 1.008 177.806 176.870 -0.120 0.000 1.137 132 L CA 0.260 55.043 54.840 -0.094 0.000 0.863 132 L CB -0.279 41.725 42.059 -0.091 0.000 0.985 132 L HN 0.239 nan 8.230 nan 0.000 0.451 133 G N 0.397 109.103 108.800 -0.158 0.000 2.136 133 G HA2 -0.264 3.696 3.960 0.000 0.000 0.242 133 G HA3 -0.264 3.696 3.960 0.000 0.000 0.242 133 G C 0.222 174.835 174.900 -0.479 0.000 0.989 133 G CA -0.182 44.774 45.100 -0.240 0.000 0.682 133 G HN 0.226 nan 8.290 nan 0.000 0.522 134 L N -0.193 120.800 121.223 -0.384 0.000 2.417 134 L HA 0.469 4.809 4.340 0.000 0.000 0.268 134 L C 1.397 177.939 176.870 -0.547 0.000 1.158 134 L CA -0.653 53.964 54.840 -0.372 0.000 0.819 134 L CB 0.597 42.542 42.059 -0.190 0.000 1.112 134 L HN 0.172 nan 8.230 nan 0.000 0.458 135 H N 0.406 119.458 119.070 -0.030 0.000 3.440 135 H HA 0.181 4.737 4.556 -0.000 0.000 0.259 135 H C 0.041 175.379 175.328 0.017 0.000 1.120 135 H CA -0.001 56.040 56.048 -0.011 0.000 1.191 135 H CB 0.860 30.611 29.762 -0.018 0.000 1.537 135 H HN 0.563 nan 8.280 nan 0.000 0.547 136 N N 1.326 120.085 118.700 0.098 0.000 2.351 136 N HA 0.113 4.853 4.740 0.000 0.000 0.254 136 N C -0.456 175.153 175.510 0.166 0.000 1.241 136 N CA 0.187 53.323 53.050 0.143 0.000 0.883 136 N CB 1.623 40.156 38.487 0.077 0.000 1.202 136 N HN 0.025 nan 8.380 nan 0.000 0.512 137 T N -0.209 114.333 114.554 -0.020 0.000 2.886 137 T HA 0.319 4.669 4.350 0.000 0.000 0.292 137 T C -1.363 172.978 174.700 -0.598 0.000 1.012 137 T CA -0.362 61.528 62.100 -0.349 0.000 0.982 137 T CB 2.276 70.906 68.868 -0.396 0.000 1.018 137 T HN 0.211 nan 8.240 nan 0.000 0.451 138 H N 1.243 119.574 119.070 -1.232 0.000 2.954 138 H HA 0.618 5.174 4.556 0.000 0.000 0.361 138 H C -1.916 172.822 175.328 -0.984 0.000 1.122 138 H CA -0.797 54.645 56.048 -1.010 0.000 1.217 138 H CB 0.761 29.974 29.762 -0.916 0.000 1.776 138 H HN 0.455 nan 8.280 nan 0.000 0.533 139 F N 2.461 121.848 119.950 -0.938 0.000 2.469 139 F HA 0.264 4.791 4.527 0.000 0.000 0.332 139 F C 0.482 175.954 175.800 -0.547 0.000 1.103 139 F CA -0.728 56.938 58.000 -0.557 0.000 0.979 139 F CB 1.836 40.625 39.000 -0.352 0.000 1.137 139 F HN 0.622 nan 8.300 nan 0.000 0.463 140 D N 0.222 120.583 120.400 -0.065 0.000 2.556 140 D HA 0.164 4.804 4.640 0.000 0.000 0.237 140 D C -0.658 175.612 176.300 -0.049 0.000 1.296 140 D CA 0.288 54.273 54.000 -0.025 0.000 0.807 140 D CB 0.553 41.377 40.800 0.040 0.000 1.084 140 D HN 0.426 nan 8.370 nan 0.000 0.510 141 S N -1.162 114.499 115.700 -0.064 0.000 2.588 141 S HA 0.350 4.820 4.470 0.000 0.000 0.269 141 S C 0.061 174.557 174.600 -0.174 0.000 1.157 141 S CA -0.939 57.119 58.200 -0.236 0.000 0.824 141 S CB 0.120 63.156 63.200 -0.274 0.000 1.126 141 S HN 0.042 nan 8.310 nan 0.000 0.464 142 F N 0.063 119.992 119.950 -0.035 0.000 2.727 142 F HA 0.462 4.989 4.527 0.000 0.000 0.302 142 F C 0.799 176.558 175.800 -0.069 0.000 1.097 142 F CA -0.030 57.948 58.000 -0.037 0.000 1.330 142 F CB -0.025 38.906 39.000 -0.114 0.000 1.084 142 F HN 0.584 nan 8.300 nan 0.000 0.578 143 D N -1.558 118.789 120.400 -0.088 0.000 2.497 143 D HA 0.202 4.842 4.640 0.000 0.000 0.256 143 D C 1.557 177.852 176.300 -0.008 0.000 1.273 143 D CA 0.311 54.329 54.000 0.031 0.000 0.812 143 D CB 0.073 40.946 40.800 0.122 0.000 1.190 143 D HN 0.247 nan 8.370 nan 0.000 0.524 144 G N 0.823 109.601 108.800 -0.038 0.000 2.157 144 G HA2 -0.225 3.735 3.960 0.000 0.000 0.248 144 G HA3 -0.225 3.735 3.960 0.000 0.000 0.248 144 G C -0.060 174.821 174.900 -0.033 0.000 0.979 144 G CA 0.062 45.161 45.100 -0.000 0.000 0.650 144 G HN 0.331 nan 8.290 nan 0.000 0.529 145 I N 2.350 122.875 120.570 -0.075 0.000 2.483 145 I HA 0.351 4.521 4.170 0.000 0.000 0.291 145 I C 1.587 177.660 176.117 -0.073 0.000 1.112 145 I CA 1.006 62.261 61.300 -0.075 0.000 1.350 145 I CB -0.558 37.391 38.000 -0.085 0.000 1.419 145 I HN 0.896 nan 8.210 nan 0.000 0.523 146 G N 6.878 115.647 108.800 -0.051 0.000 2.978 146 G HA2 -0.272 3.688 3.960 0.000 0.000 0.343 146 G HA3 -0.272 3.688 3.960 0.000 0.000 0.343 146 G C -0.020 174.867 174.900 -0.022 0.000 0.161 146 G CA -0.088 44.990 45.100 -0.036 0.000 1.238 146 G HN 0.817 nan 8.290 nan 0.000 0.578 147 N N 0.607 119.309 118.700 0.003 0.000 5.647 147 N HA 0.142 4.882 4.740 0.000 0.000 0.142 147 N C 1.042 176.590 175.510 0.063 0.000 0.992 147 N CA 0.425 53.490 53.050 0.026 0.000 1.197 147 N CB 0.339 38.839 38.487 0.022 0.000 1.481 147 N HN 0.899 nan 8.380 nan 0.000 1.014 148 G N 0.992 109.832 108.800 0.066 0.000 2.484 148 G HA2 -0.015 3.945 3.960 0.000 0.000 0.218 148 G HA3 -0.015 3.945 3.960 0.000 0.000 0.218 148 G C 1.052 176.065 174.900 0.189 0.000 1.130 148 G CA 1.061 46.215 45.100 0.089 0.000 0.784 148 G HN 0.619 nan 8.290 nan 0.000 0.543 149 A N -0.322 122.602 122.820 0.173 0.000 2.251 149 A HA 0.306 4.626 4.320 0.000 0.000 0.209 149 A C 0.741 178.438 177.584 0.189 0.000 1.187 149 A CA -0.162 52.021 52.037 0.244 0.000 0.823 149 A CB -0.188 18.923 19.000 0.186 0.000 0.846 149 A HN 0.327 nan 8.150 nan 0.000 0.486 150 N N 0.323 119.091 118.700 0.112 0.000 2.511 150 N HA 0.543 5.283 4.740 0.000 0.000 0.249 150 N C -1.134 174.387 175.510 0.018 0.000 0.971 150 N CA -0.489 52.534 53.050 -0.045 0.000 0.938 150 N CB 0.553 39.044 38.487 0.006 0.000 1.131 150 N HN 0.385 nan 8.380 nan 0.000 0.505 151 Y N -0.102 120.132 120.300 -0.111 0.000 2.689 151 Y HA 0.768 5.318 4.550 -0.000 0.000 0.333 151 Y C -0.589 175.195 175.900 -0.193 0.000 1.208 151 Y CA -1.055 56.980 58.100 -0.108 0.000 1.055 151 Y CB 0.966 39.386 38.460 -0.067 0.000 1.304 151 Y HN 0.260 nan 8.280 nan 0.000 0.455 152 S N -0.344 115.433 115.700 0.128 0.000 2.755 152 S HA 0.801 5.271 4.470 0.000 0.000 0.286 152 S C -1.387 173.254 174.600 0.068 0.000 1.207 152 S CA -0.101 58.115 58.200 0.027 0.000 0.892 152 S CB 1.226 64.382 63.200 -0.074 0.000 1.240 152 S HN 1.465 nan 8.310 nan 0.000 0.525 153 T N -0.613 113.951 114.554 0.017 0.000 2.883 153 T HA 0.640 4.990 4.350 0.000 0.000 0.296 153 T C -2.609 172.091 174.700 -0.000 0.000 1.117 153 T CA -1.612 60.493 62.100 0.009 0.000 1.006 153 T CB 1.255 70.111 68.868 -0.019 0.000 1.191 153 T HN 0.264 nan 8.240 nan 0.000 0.508 154 P HA -0.058 nan 4.420 nan 0.000 0.215 154 P C 1.600 178.899 177.300 -0.001 0.000 1.153 154 P CA 0.875 64.020 63.100 0.075 0.000 0.853 154 P CB 0.123 31.926 31.700 0.172 0.000 0.788 155 R N -0.114 120.264 120.500 -0.203 0.000 2.066 155 R HA -0.138 4.202 4.340 0.000 0.000 0.232 155 R C 1.653 177.780 176.300 -0.287 0.000 1.131 155 R CA 1.888 57.640 56.100 -0.580 0.000 0.955 155 R CB -0.717 29.149 30.300 -0.722 0.000 0.851 155 R HN 0.047 nan 8.270 nan 0.000 0.432 156 D N 0.603 120.903 120.400 -0.167 0.000 2.097 156 D HA -0.155 4.485 4.640 0.000 0.000 0.195 156 D C 1.940 178.200 176.300 -0.067 0.000 0.989 156 D CA 1.052 54.987 54.000 -0.109 0.000 0.827 156 D CB -0.133 40.617 40.800 -0.084 0.000 0.966 156 D HN 0.218 nan 8.370 nan 0.000 0.456 157 L N 0.285 121.485 121.223 -0.038 0.000 2.083 157 L HA -0.152 4.188 4.340 0.000 0.000 0.209 157 L C 2.333 179.190 176.870 -0.022 0.000 1.083 157 L CA 1.120 55.958 54.840 -0.003 0.000 0.752 157 L CB -0.433 41.638 42.059 0.019 0.000 0.899 157 L HN 0.072 nan 8.230 nan 0.000 0.433 158 T N -0.722 113.818 114.554 -0.023 0.000 2.821 158 T HA -0.133 4.217 4.350 0.000 0.000 0.267 158 T C 1.892 176.578 174.700 -0.022 0.000 1.046 158 T CA 0.906 63.001 62.100 -0.009 0.000 1.139 158 T CB -0.002 68.953 68.868 0.146 0.000 0.871 158 T HN 0.225 nan 8.240 nan 0.000 0.454 159 K N 0.890 121.264 120.400 -0.044 0.000 2.097 159 K HA 0.100 4.420 4.320 0.000 0.000 0.205 159 K C 2.225 178.782 176.600 -0.071 0.000 1.050 159 K CA 0.848 57.103 56.287 -0.054 0.000 0.938 159 K CB -0.442 32.012 32.500 -0.076 0.000 0.718 159 K HN 0.386 nan 8.250 nan 0.000 0.442 160 I N 1.282 121.813 120.570 -0.065 0.000 2.202 160 I HA -0.258 3.912 4.170 0.000 0.000 0.242 160 I C 2.562 178.597 176.117 -0.137 0.000 1.091 160 I CA 1.115 62.368 61.300 -0.078 0.000 1.368 160 I CB -0.414 37.576 38.000 -0.016 0.000 1.058 160 I HN 0.064 nan 8.210 nan 0.000 0.410 161 A N -0.235 122.522 122.820 -0.105 0.000 1.883 161 A HA -0.264 4.056 4.320 0.000 0.000 0.217 161 A C 2.490 179.972 177.584 -0.171 0.000 1.186 161 A CA 2.300 54.259 52.037 -0.131 0.000 0.624 161 A CB -0.927 18.044 19.000 -0.047 0.000 0.822 161 A HN 0.405 nan 8.150 nan 0.000 0.444 162 S N -0.697 114.938 115.700 -0.110 0.000 2.359 162 S HA -0.178 4.292 4.470 0.000 0.000 0.224 162 S C 2.356 176.877 174.600 -0.133 0.000 1.035 162 S CA 2.070 60.216 58.200 -0.090 0.000 1.018 162 S CB -0.500 62.670 63.200 -0.049 0.000 0.876 162 S HN 0.657 nan 8.310 nan 0.000 0.448 163 S N 0.636 116.245 115.700 -0.152 0.000 2.356 163 S HA -0.032 4.438 4.470 0.000 0.000 0.223 163 S C 2.085 176.527 174.600 -0.262 0.000 1.032 163 S CA 1.499 59.598 58.200 -0.168 0.000 1.005 163 S CB -0.795 62.315 63.200 -0.151 0.000 0.867 163 S HN 0.700 nan 8.310 nan 0.000 0.449 164 A N 1.595 124.156 122.820 -0.431 0.000 1.933 164 A HA 0.035 4.355 4.320 0.000 0.000 0.218 164 A C 2.137 179.271 177.584 -0.749 0.000 1.175 164 A CA 1.469 53.024 52.037 -0.804 0.000 0.628 164 A CB -0.529 17.583 19.000 -1.481 0.000 0.814 164 A HN 0.560 nan 8.150 nan 0.000 0.444 165 M N -0.237 119.096 119.600 -0.446 0.000 2.632 165 M HA -0.039 4.441 4.480 0.000 0.000 0.256 165 M C 1.421 177.697 176.300 -0.040 0.000 1.080 165 M CA 1.010 56.254 55.300 -0.093 0.000 1.084 165 M CB -0.912 31.690 32.600 0.004 0.000 1.439 165 M HN 0.413 nan 8.290 nan 0.000 0.509 166 K N 0.088 120.429 120.400 -0.098 0.000 2.288 166 K HA -0.020 4.300 4.320 0.000 0.000 0.201 166 K C 0.981 177.564 176.600 -0.028 0.000 1.048 166 K CA 0.207 56.462 56.287 -0.053 0.000 0.956 166 K CB 0.017 32.475 32.500 -0.071 0.000 0.746 166 K HN 0.283 nan 8.250 nan 0.000 0.461 167 N N 0.863 119.544 118.700 -0.032 0.000 2.422 167 N HA -0.019 4.721 4.740 0.000 0.000 0.264 167 N C 0.653 176.206 175.510 0.073 0.000 1.063 167 N CA 0.021 53.078 53.050 0.012 0.000 0.959 167 N CB 1.463 39.952 38.487 0.003 0.000 1.087 167 N HN 0.012 nan 8.380 nan 0.000 0.483 168 S N 2.421 118.153 115.700 0.053 0.000 2.399 168 S HA -0.141 4.329 4.470 0.000 0.000 0.231 168 S C 1.607 176.246 174.600 0.065 0.000 1.022 168 S CA 1.377 59.614 58.200 0.061 0.000 0.983 168 S CB -0.360 62.866 63.200 0.044 0.000 0.803 168 S HN 0.624 nan 8.310 nan 0.000 0.480 169 T N 1.621 116.208 114.554 0.055 0.000 2.737 169 T HA 0.040 4.390 4.350 0.000 0.000 0.265 169 T C 1.268 175.966 174.700 -0.003 0.000 1.038 169 T CA 1.310 63.423 62.100 0.021 0.000 1.144 169 T CB -0.581 68.292 68.868 0.007 0.000 0.866 169 T HN 0.477 nan 8.240 nan 0.000 0.434 170 F N 2.233 122.129 119.950 -0.090 0.000 2.126 170 F HA -0.123 4.404 4.527 -0.000 0.000 0.299 170 F C 2.504 178.255 175.800 -0.081 0.000 1.096 170 F CA 1.316 59.252 58.000 -0.106 0.000 1.255 170 F CB -0.070 38.880 39.000 -0.084 0.000 0.997 170 F HN -0.067 nan 8.300 nan 0.000 0.479 171 R N -0.504 120.115 120.500 0.199 0.000 2.083 171 R HA -0.145 4.195 4.340 0.000 0.000 0.237 171 R C 2.122 178.425 176.300 0.006 0.000 1.137 171 R CA 2.021 58.194 56.100 0.122 0.000 0.951 171 R CB -1.139 29.237 30.300 0.126 0.000 0.851 171 R HN 0.276 nan 8.270 nan 0.000 0.434 172 T N 0.919 115.474 114.554 0.002 0.000 2.746 172 T HA -0.101 4.249 4.350 0.000 0.000 0.267 172 T C 2.035 176.715 174.700 -0.034 0.000 1.039 172 T CA 1.346 63.458 62.100 0.019 0.000 1.142 172 T CB -0.175 68.729 68.868 0.059 0.000 0.866 172 T HN -0.003 nan 8.240 nan 0.000 0.444 173 V N 2.082 121.854 119.914 -0.238 0.000 2.261 173 V HA -0.149 3.971 4.120 0.000 0.000 0.246 173 V C 2.813 178.729 176.094 -0.297 0.000 1.047 173 V CA 1.888 63.909 62.300 -0.466 0.000 1.015 173 V CB -0.875 30.460 31.823 -0.812 0.000 0.642 173 V HN 0.550 nan 8.190 nan 0.000 0.446 174 V N 0.349 120.037 119.914 -0.378 0.000 2.913 174 V HA -0.122 3.998 4.120 0.000 0.000 0.260 174 V C 1.930 177.978 176.094 -0.077 0.000 1.098 174 V CA 1.959 64.093 62.300 -0.276 0.000 1.121 174 V CB -1.143 30.444 31.823 -0.394 0.000 0.714 174 V HN 0.788 nan 8.190 nan 0.000 0.487 175 K N 0.340 120.727 120.400 -0.021 0.000 2.374 175 K HA 0.193 4.513 4.320 0.000 0.000 0.196 175 K C 0.318 176.966 176.600 0.079 0.000 1.023 175 K CA 0.119 56.433 56.287 0.045 0.000 1.103 175 K CB -0.049 32.487 32.500 0.061 0.000 0.848 175 K HN 0.395 nan 8.250 nan 0.000 0.528 176 T N 2.318 116.932 114.554 0.100 0.000 2.737 176 T HA 0.169 4.519 4.350 0.000 0.000 0.296 176 T C 0.482 175.277 174.700 0.158 0.000 0.922 176 T CA -0.424 61.779 62.100 0.170 0.000 1.079 176 T CB 1.536 70.594 68.868 0.317 0.000 0.892 176 T HN 0.186 nan 8.240 nan 0.000 0.514 177 K N 1.767 122.250 120.400 0.138 0.000 2.116 177 K HA 0.241 4.561 4.320 0.000 0.000 0.203 177 K C 0.870 177.560 176.600 0.151 0.000 1.052 177 K CA 0.444 56.806 56.287 0.125 0.000 0.952 177 K CB 0.274 32.832 32.500 0.097 0.000 0.729 177 K HN 0.632 nan 8.250 nan 0.000 0.446 178 A N 0.373 123.293 122.820 0.167 0.000 2.515 178 A HA 0.592 4.912 4.320 0.000 0.000 0.298 178 A C -2.042 175.676 177.584 0.223 0.000 1.059 178 A CA -0.568 51.577 52.037 0.180 0.000 0.698 178 A CB 1.113 20.174 19.000 0.101 0.000 1.289 178 A HN 0.182 nan 8.150 nan 0.000 0.404 179 Y N 0.500 120.846 120.300 0.077 0.000 2.442 179 Y HA 0.557 5.107 4.550 0.000 0.000 0.330 179 Y C -0.742 175.064 175.900 -0.156 0.000 1.100 179 Y CA -0.102 57.973 58.100 -0.042 0.000 1.034 179 Y CB 2.206 40.664 38.460 -0.005 0.000 1.285 179 Y HN 0.599 nan 8.280 nan 0.000 0.440 180 T N 5.706 119.857 114.554 -0.671 0.000 2.842 180 T HA 0.674 5.024 4.350 0.000 0.000 0.308 180 T C -0.372 173.846 174.700 -0.803 0.000 1.041 180 T CA -0.396 61.333 62.100 -0.619 0.000 0.964 180 T CB 0.619 69.243 68.868 -0.408 0.000 0.972 180 T HN 0.770 nan 8.240 nan 0.000 0.460 181 A N 3.619 125.989 122.820 -0.751 0.000 2.409 181 A HA 0.591 4.911 4.320 0.000 0.000 0.262 181 A C 0.100 177.497 177.584 -0.312 0.000 1.113 181 A CA -0.471 51.293 52.037 -0.454 0.000 0.790 181 A CB 0.226 18.988 19.000 -0.395 0.000 1.046 181 A HN 0.593 nan 8.150 nan 0.000 0.496 182 K N 2.279 122.558 120.400 -0.202 0.000 2.347 182 K HA 0.399 4.719 4.320 0.000 0.000 0.262 182 K C 0.325 176.887 176.600 -0.063 0.000 1.052 182 K CA -0.077 56.129 56.287 -0.135 0.000 0.946 182 K CB 1.140 33.563 32.500 -0.128 0.000 1.220 182 K HN 0.818 nan 8.250 nan 0.000 0.450 183 T N -1.865 112.662 114.554 -0.045 0.000 2.897 183 T HA 0.583 4.933 4.350 0.000 0.000 0.278 183 T C -0.047 174.651 174.700 -0.004 0.000 0.981 183 T CA -0.880 61.220 62.100 -0.001 0.000 0.973 183 T CB 1.070 69.954 68.868 0.025 0.000 1.092 183 T HN 0.032 nan 8.240 nan 0.000 0.543 184 V N 2.387 122.306 119.914 0.009 0.000 2.370 184 V HA 0.474 4.594 4.120 0.000 0.000 0.283 184 V C 1.147 177.244 176.094 0.005 0.000 1.023 184 V CA -0.770 61.532 62.300 0.003 0.000 0.857 184 V CB 0.808 32.634 31.823 0.005 0.000 0.985 184 V HN 1.273 nan 8.190 nan 0.000 0.443 185 T N 1.693 116.246 114.554 -0.001 0.000 2.726 185 T HA 0.202 4.552 4.350 0.000 0.000 0.294 185 T C 1.172 175.871 174.700 -0.003 0.000 1.013 185 T CA -0.161 61.938 62.100 -0.000 0.000 0.996 185 T CB 0.711 69.576 68.868 -0.004 0.000 1.016 185 T HN 0.577 nan 8.240 nan 0.000 0.529 186 K N -0.029 120.368 120.400 -0.004 0.000 2.113 186 K HA -0.124 4.196 4.320 0.000 0.000 0.208 186 K C 2.236 178.831 176.600 -0.008 0.000 1.047 186 K CA 1.978 58.260 56.287 -0.008 0.000 0.928 186 K CB -0.590 31.904 32.500 -0.010 0.000 0.716 186 K HN 0.889 nan 8.250 nan 0.000 0.446 187 T N -3.658 110.892 114.554 -0.007 0.000 3.129 187 T HA 0.195 4.545 4.350 0.000 0.000 0.251 187 T C 1.156 175.851 174.700 -0.008 0.000 1.117 187 T CA 0.488 62.583 62.100 -0.008 0.000 1.034 187 T CB 0.582 69.445 68.868 -0.008 0.000 0.968 187 T HN 0.360 nan 8.240 nan 0.000 0.526 188 G N 1.448 110.244 108.800 -0.007 0.000 2.175 188 G HA2 -0.269 3.691 3.960 0.000 0.000 0.244 188 G HA3 -0.269 3.691 3.960 0.000 0.000 0.244 188 G C 0.326 175.221 174.900 -0.008 0.000 0.982 188 G CA 0.208 45.304 45.100 -0.007 0.000 0.641 188 G HN 1.270 nan 8.290 nan 0.000 0.527 189 S N 0.233 115.927 115.700 -0.010 0.000 2.632 189 S HA 0.723 5.194 4.470 0.000 0.000 0.267 189 S C 0.304 174.895 174.600 -0.016 0.000 1.276 189 S CA -0.737 57.455 58.200 -0.013 0.000 0.998 189 S CB 1.420 64.612 63.200 -0.014 0.000 0.953 189 S HN 0.479 nan 8.310 nan 0.000 0.547 190 I N 1.922 122.479 120.570 -0.021 0.000 2.312 190 I HA 0.390 4.560 4.170 0.000 0.000 0.291 190 I C 0.712 176.807 176.117 -0.036 0.000 1.031 190 I CA -0.255 61.028 61.300 -0.028 0.000 1.293 190 I CB 0.549 38.529 38.000 -0.034 0.000 1.403 190 I HN 0.774 nan 8.210 nan 0.000 0.484 191 R N 4.405 124.882 120.500 -0.038 0.000 2.346 191 R HA 0.435 4.775 4.340 0.000 0.000 0.311 191 R C -0.740 175.515 176.300 -0.075 0.000 0.983 191 R CA -0.348 55.724 56.100 -0.046 0.000 0.880 191 R CB 1.034 31.316 30.300 -0.030 0.000 1.100 191 R HN 0.577 nan 8.270 nan 0.000 0.453 192 T N 6.310 120.811 114.554 -0.087 0.000 2.747 192 T HA 0.223 4.573 4.350 0.000 0.000 0.301 192 T C 0.596 175.214 174.700 -0.137 0.000 0.952 192 T CA -0.150 61.874 62.100 -0.127 0.000 0.983 192 T CB 0.363 69.160 68.868 -0.118 0.000 0.930 192 T HN 0.465 nan 8.240 nan 0.000 0.494 193 M N 2.271 121.758 119.600 -0.187 0.000 2.198 193 M HA 0.148 4.628 4.480 0.000 0.000 0.315 193 M C 0.577 176.746 176.300 -0.217 0.000 1.134 193 M CA -0.359 54.827 55.300 -0.190 0.000 1.171 193 M CB 0.400 32.839 32.600 -0.269 0.000 1.413 193 M HN 0.460 nan 8.290 nan 0.000 0.467 194 D N 1.545 121.852 120.400 -0.156 0.000 2.414 194 D HA 0.046 4.686 4.640 0.000 0.000 0.242 194 D C -0.245 175.936 176.300 -0.199 0.000 1.129 194 D CA 0.410 54.334 54.000 -0.127 0.000 0.885 194 D CB 0.464 41.222 40.800 -0.070 0.000 1.198 194 D HN 0.497 nan 8.370 nan 0.000 0.437 195 T N 1.957 116.427 114.554 -0.140 0.000 2.928 195 T HA 0.001 4.351 4.350 0.000 0.000 0.305 195 T C 0.150 174.890 174.700 0.067 0.000 1.035 195 T CA -0.164 61.862 62.100 -0.123 0.000 1.145 195 T CB 0.425 69.258 68.868 -0.058 0.000 0.963 195 T HN 0.184 nan 8.240 nan 0.000 0.545 196 W N 3.162 124.525 121.300 0.105 0.000 2.365 196 W HA 0.435 5.095 4.660 0.000 0.000 0.316 196 W C 0.299 176.890 176.519 0.120 0.000 1.164 196 W CA -1.010 56.416 57.345 0.136 0.000 1.204 196 W CB 0.480 30.050 29.460 0.184 0.000 1.213 196 W HN 0.282 nan 8.180 nan 0.000 0.539 197 K N 2.778 123.374 120.400 0.328 0.000 2.270 197 K HA 0.186 4.506 4.320 0.000 0.000 0.255 197 K C -0.014 176.691 176.600 0.175 0.000 0.936 197 K CA -1.106 55.308 56.287 0.212 0.000 0.809 197 K CB 1.653 34.244 32.500 0.153 0.000 1.131 197 K HN 0.337 nan 8.250 nan 0.000 0.427 198 N N 1.464 120.253 118.700 0.149 0.000 2.483 198 N HA -0.048 4.692 4.740 0.000 0.000 0.264 198 N C 0.674 176.235 175.510 0.085 0.000 1.197 198 N CA 0.458 53.570 53.050 0.103 0.000 0.927 198 N CB 0.934 39.477 38.487 0.093 0.000 1.065 198 N HN 0.557 nan 8.380 nan 0.000 0.461 199 T N -0.175 114.418 114.554 0.065 0.000 3.072 199 T HA -0.097 4.253 4.350 0.000 0.000 0.266 199 T C 0.842 175.584 174.700 0.069 0.000 1.127 199 T CA 0.188 62.328 62.100 0.067 0.000 1.107 199 T CB -0.139 68.763 68.868 0.056 0.000 0.910 199 T HN 0.381 nan 8.240 nan 0.000 0.513 200 N N 1.987 120.727 118.700 0.066 0.000 2.466 200 N HA 0.270 5.010 4.740 0.000 0.000 0.263 200 N C 1.360 176.915 175.510 0.075 0.000 1.178 200 N CA -0.146 52.947 53.050 0.073 0.000 0.983 200 N CB 0.418 38.947 38.487 0.071 0.000 1.331 200 N HN 0.317 nan 8.380 nan 0.000 0.500 201 G N 2.871 111.713 108.800 0.070 0.000 2.501 201 G HA2 -0.182 3.778 3.960 0.000 0.000 0.220 201 G HA3 -0.182 3.778 3.960 0.000 0.000 0.220 201 G C 1.401 176.348 174.900 0.078 0.000 1.114 201 G CA 0.383 45.524 45.100 0.067 0.000 0.757 201 G HN 0.617 nan 8.290 nan 0.000 0.559 202 L N -0.088 121.185 121.223 0.083 0.000 2.131 202 L HA -0.013 4.327 4.340 0.000 0.000 0.210 202 L C 2.771 179.725 176.870 0.141 0.000 1.092 202 L CA 0.338 55.245 54.840 0.111 0.000 0.759 202 L CB -0.352 41.749 42.059 0.071 0.000 0.903 202 L HN 0.202 nan 8.230 nan 0.000 0.435 203 L N -0.300 120.991 121.223 0.114 0.000 2.129 203 L HA -0.242 4.098 4.340 0.000 0.000 0.212 203 L C 2.638 179.569 176.870 0.101 0.000 1.087 203 L CA 1.868 56.774 54.840 0.110 0.000 0.757 203 L CB -0.499 41.616 42.059 0.093 0.000 0.896 203 L HN 0.480 nan 8.230 nan 0.000 0.434 204 S N -2.514 113.240 115.700 0.090 0.000 2.514 204 S HA -0.034 4.436 4.470 0.000 0.000 0.223 204 S C 1.960 176.601 174.600 0.068 0.000 1.046 204 S CA 0.269 58.512 58.200 0.071 0.000 0.914 204 S CB 0.186 63.422 63.200 0.059 0.000 0.807 204 S HN 0.413 nan 8.310 nan 0.000 0.497 205 S N -0.280 115.473 115.700 0.088 0.000 2.458 205 S HA 0.188 4.658 4.470 0.000 0.000 0.223 205 S C 0.289 174.956 174.600 0.112 0.000 1.019 205 S CA -0.223 58.027 58.200 0.084 0.000 0.937 205 S CB -0.649 62.601 63.200 0.084 0.000 0.788 205 S HN 0.574 nan 8.310 nan 0.000 0.511 206 Y N 2.740 123.052 120.300 0.020 0.000 2.369 206 Y HA 0.565 5.115 4.550 0.000 0.000 0.337 206 Y C 0.221 176.136 175.900 0.025 0.000 0.961 206 Y CA -0.987 57.126 58.100 0.022 0.000 1.186 206 Y CB 1.321 39.801 38.460 0.034 0.000 1.139 206 Y HN 0.198 nan 8.280 nan 0.000 0.494 207 S N 4.256 119.806 115.700 -0.250 0.000 2.537 207 S HA 0.349 4.819 4.470 0.000 0.000 0.286 207 S C 1.161 175.718 174.600 -0.071 0.000 1.299 207 S CA 1.159 59.265 58.200 -0.156 0.000 1.067 207 S CB -0.253 62.813 63.200 -0.224 0.000 0.864 207 S HN 1.473 nan 8.310 nan 0.000 0.494 208 G N 2.888 111.714 108.800 0.043 0.000 2.199 208 G HA2 -0.155 3.805 3.960 0.000 0.000 0.254 208 G HA3 -0.155 3.805 3.960 0.000 0.000 0.254 208 G C 0.314 175.353 174.900 0.232 0.000 0.982 208 G CA 0.072 45.234 45.100 0.104 0.000 0.632 208 G HN 1.533 nan 8.290 nan 0.000 0.529 209 A N 0.334 123.336 122.820 0.304 0.000 2.511 209 A HA 0.592 4.912 4.320 0.000 0.000 0.242 209 A C 1.330 179.020 177.584 0.178 0.000 1.069 209 A CA 0.937 53.139 52.037 0.275 0.000 0.763 209 A CB -0.095 19.062 19.000 0.263 0.000 1.001 209 A HN 1.582 nan 8.150 nan 0.000 0.498 210 I N -0.680 119.987 120.570 0.162 0.000 4.442 210 I HA 0.602 4.772 4.170 0.000 0.000 0.331 210 I C 0.499 176.680 176.117 0.106 0.000 1.364 210 I CA 0.186 61.561 61.300 0.125 0.000 1.207 210 I CB 0.314 38.390 38.000 0.126 0.000 1.298 210 I HN 0.762 nan 8.210 nan 0.000 0.463 211 G N 0.341 109.210 108.800 0.115 0.000 2.428 211 G HA2 0.470 4.430 3.960 0.000 0.000 0.304 211 G HA3 0.470 4.430 3.960 0.000 0.000 0.304 211 G C -0.647 174.323 174.900 0.117 0.000 1.303 211 G CA 0.182 45.340 45.100 0.096 0.000 0.825 211 G HN -0.232 nan 8.290 nan 0.000 0.484 212 V N -0.797 119.180 119.914 0.105 0.000 3.177 212 V HA 0.528 4.648 4.120 0.000 0.000 0.219 212 V C 0.042 176.164 176.094 0.046 0.000 1.344 212 V CA 1.436 63.790 62.300 0.090 0.000 1.324 212 V CB 1.137 33.046 31.823 0.143 0.000 1.165 212 V HN 0.833 nan 8.190 nan 0.000 0.510 213 K N 0.881 121.322 120.400 0.069 0.000 2.583 213 K HA 0.436 4.756 4.320 0.000 0.000 0.260 213 K C -0.481 176.161 176.600 0.070 0.000 0.931 213 K CA 0.227 56.543 56.287 0.049 0.000 0.849 213 K CB 1.537 34.066 32.500 0.049 0.000 1.347 213 K HN 0.374 nan 8.250 nan 0.000 0.425 214 T N -0.135 114.456 114.554 0.061 0.000 2.816 214 T HA 0.845 5.195 4.350 0.000 0.000 0.282 214 T C 0.403 175.141 174.700 0.062 0.000 0.993 214 T CA -0.181 61.965 62.100 0.077 0.000 0.994 214 T CB 1.414 70.328 68.868 0.077 0.000 1.025 214 T HN 0.756 nan 8.240 nan 0.000 0.529 215 G N -0.340 108.499 108.800 0.066 0.000 2.732 215 G HA2 0.579 4.539 3.960 0.000 0.000 0.296 215 G HA3 0.579 4.539 3.960 0.000 0.000 0.296 215 G C -1.030 173.874 174.900 0.005 0.000 1.448 215 G CA -0.396 44.726 45.100 0.037 0.000 0.911 215 G HN 1.388 nan 8.290 nan 0.000 0.528 216 S N -0.765 114.907 115.700 -0.048 0.000 2.588 216 S HA 0.967 5.437 4.470 0.000 0.000 0.269 216 S C -0.320 174.193 174.600 -0.145 0.000 1.157 216 S CA -0.072 58.030 58.200 -0.164 0.000 0.824 216 S CB 1.842 64.909 63.200 -0.223 0.000 1.126 216 S HN 2.481 nan 8.310 nan 0.000 0.464 217 G N 0.360 109.036 108.800 -0.206 0.000 2.387 217 G HA2 0.565 4.525 3.960 0.000 0.000 0.294 217 G HA3 0.565 4.525 3.960 0.000 0.000 0.294 217 G C -2.864 171.952 174.900 -0.140 0.000 1.509 217 G CA -0.712 44.308 45.100 -0.133 0.000 0.806 217 G HN 0.505 nan 8.290 nan 0.000 0.546 218 P HA -0.041 nan 4.420 nan 0.000 0.218 218 P C 0.907 178.176 177.300 -0.052 0.000 1.149 218 P CA 1.287 64.347 63.100 -0.067 0.000 0.817 218 P CB 0.468 32.141 31.700 -0.045 0.000 0.785 219 E N -0.380 119.793 120.200 -0.045 0.000 2.201 219 E HA 0.120 4.470 4.350 0.000 0.000 0.193 219 E C 2.115 178.700 176.600 -0.026 0.000 0.957 219 E CA 0.828 57.213 56.400 -0.026 0.000 0.858 219 E CB -0.844 28.848 29.700 -0.013 0.000 0.816 219 E HN 0.184 nan 8.360 nan 0.000 0.475 220 A N 1.012 123.808 122.820 -0.040 0.000 2.067 220 A HA -0.033 4.287 4.320 0.000 0.000 0.217 220 A C 0.528 178.079 177.584 -0.054 0.000 1.156 220 A CA 0.533 52.551 52.037 -0.031 0.000 0.683 220 A CB 0.007 18.991 19.000 -0.026 0.000 0.808 220 A HN -0.030 nan 8.150 nan 0.000 0.455 221 K N -2.616 117.708 120.400 -0.127 0.000 1.792 221 K HA -0.221 4.099 4.320 0.000 0.000 0.412 221 K C -0.663 175.729 176.600 -0.346 0.000 1.788 221 K CA 1.526 57.692 56.287 -0.201 0.000 0.707 221 K CB -1.617 30.892 32.500 0.015 0.000 1.113 221 K HN 0.357 nan 8.250 nan 0.000 0.728 222 Y N 0.351 120.672 120.300 0.035 0.000 2.404 222 Y HA 0.356 4.906 4.550 0.000 0.000 0.344 222 Y C 0.601 176.532 175.900 0.052 0.000 0.970 222 Y CA -0.623 57.501 58.100 0.039 0.000 1.180 222 Y CB 0.971 39.451 38.460 0.034 0.000 1.138 222 Y HN 0.316 nan 8.280 nan 0.000 0.510 223 C N 3.951 123.333 119.300 0.137 0.000 2.595 223 C HA 0.831 5.291 4.460 0.000 0.000 0.338 223 C C -0.673 174.403 174.990 0.143 0.000 1.219 223 C CA -1.037 58.057 59.018 0.128 0.000 1.811 223 C CB 1.571 29.362 27.740 0.084 0.000 2.313 223 C HN 0.743 nan 8.230 nan 0.000 0.499 224 L N 1.465 122.785 121.223 0.162 0.000 2.641 224 L HA 0.641 4.981 4.340 0.000 0.000 0.261 224 L C -1.311 175.687 176.870 0.213 0.000 0.926 224 L CA -0.050 54.902 54.840 0.187 0.000 0.917 224 L CB 1.474 43.658 42.059 0.208 0.000 1.361 224 L HN 0.541 nan 8.230 nan 0.000 0.417 225 V N 5.839 125.827 119.914 0.124 0.000 2.394 225 V HA 0.600 4.720 4.120 0.000 0.000 0.282 225 V C -0.290 175.830 176.094 0.044 0.000 1.031 225 V CA -0.249 62.040 62.300 -0.019 0.000 0.881 225 V CB 0.988 32.806 31.823 -0.008 0.000 0.982 225 V HN 0.628 nan 8.190 nan 0.000 0.451 226 F N 2.694 122.655 119.950 0.019 0.000 2.593 226 F HA 1.019 5.546 4.527 -0.000 0.000 0.320 226 F C -0.153 175.642 175.800 -0.007 0.000 1.060 226 F CA -1.305 56.688 58.000 -0.011 0.000 0.940 226 F CB 1.925 40.880 39.000 -0.074 0.000 1.268 226 F HN 0.591 nan 8.300 nan 0.000 0.475 227 A N 1.207 124.155 122.820 0.214 0.000 2.574 227 A HA 0.969 5.289 4.320 0.000 0.000 0.297 227 A C -1.551 176.153 177.584 0.201 0.000 1.062 227 A CA -0.248 51.884 52.037 0.158 0.000 0.686 227 A CB 1.286 20.348 19.000 0.103 0.000 1.285 227 A HN 2.112 nan 8.150 nan 0.000 0.403 228 A N 0.374 123.343 122.820 0.249 0.000 2.608 228 A HA 0.872 5.192 4.320 0.000 0.000 0.292 228 A C -0.715 177.148 177.584 0.466 0.000 1.066 228 A CA -0.331 51.922 52.037 0.360 0.000 0.676 228 A CB 1.284 20.580 19.000 0.493 0.000 1.277 228 A HN 1.199 nan 8.150 nan 0.000 0.413 229 T N 1.508 116.273 114.554 0.352 0.000 2.841 229 T HA 0.688 5.038 4.350 0.000 0.000 0.285 229 T C -0.559 174.167 174.700 0.042 0.000 0.991 229 T CA -0.364 61.900 62.100 0.273 0.000 0.966 229 T CB 0.970 69.934 68.868 0.161 0.000 0.962 229 T HN 0.605 nan 8.240 nan 0.000 0.438 230 R N 0.991 121.406 120.500 -0.142 0.000 2.564 230 R HA 0.552 4.892 4.340 0.000 0.000 0.284 230 R C 0.526 176.706 176.300 -0.200 0.000 1.031 230 R CA -0.764 55.074 56.100 -0.437 0.000 0.904 230 R CB 1.960 31.533 30.300 -1.212 0.000 1.199 230 R HN 0.949 nan 8.270 nan 0.000 0.443 231 G N 1.076 109.801 108.800 -0.124 0.000 2.341 231 G HA2 -0.260 3.700 3.960 0.000 0.000 0.292 231 G HA3 -0.260 3.700 3.960 0.000 0.000 0.292 231 G C 0.824 175.735 174.900 0.019 0.000 1.021 231 G CA 0.956 46.031 45.100 -0.042 0.000 0.905 231 G HN 1.235 nan 8.290 nan 0.000 0.508 232 G N -1.326 107.491 108.800 0.029 0.000 2.168 232 G HA2 -0.272 3.688 3.960 0.000 0.000 0.257 232 G HA3 -0.272 3.688 3.960 0.000 0.000 0.257 232 G C 0.269 175.226 174.900 0.096 0.000 0.997 232 G CA 1.582 46.715 45.100 0.055 0.000 0.708 232 G HN 1.463 nan 8.290 nan 0.000 0.520 233 K N 0.221 120.717 120.400 0.160 0.000 2.270 233 K HA 0.653 4.973 4.320 0.000 0.000 0.255 233 K C -0.598 176.211 176.600 0.348 0.000 0.936 233 K CA -0.459 55.968 56.287 0.233 0.000 0.809 233 K CB 1.307 33.987 32.500 0.299 0.000 1.131 233 K HN -0.006 nan 8.250 nan 0.000 0.427 234 T N 2.938 117.620 114.554 0.213 0.000 2.791 234 T HA 0.318 4.668 4.350 0.000 0.000 0.288 234 T C -0.993 173.740 174.700 0.055 0.000 0.999 234 T CA -0.621 61.596 62.100 0.195 0.000 0.952 234 T CB 1.144 70.088 68.868 0.128 0.000 0.938 234 T HN 0.269 nan 8.240 nan 0.000 0.444 235 V N 5.161 125.055 119.914 -0.033 0.000 2.394 235 V HA 0.565 4.685 4.120 0.000 0.000 0.282 235 V C -0.076 175.992 176.094 -0.043 0.000 1.031 235 V CA -0.763 61.420 62.300 -0.195 0.000 0.881 235 V CB 1.386 32.860 31.823 -0.581 0.000 0.982 235 V HN 0.805 nan 8.190 nan 0.000 0.451 236 I N 3.551 124.073 120.570 -0.080 0.000 2.545 236 I HA 0.902 5.072 4.170 0.000 0.000 0.292 236 I C 0.181 176.108 176.117 -0.318 0.000 1.040 236 I CA 0.109 61.321 61.300 -0.146 0.000 1.068 236 I CB 1.921 39.870 38.000 -0.086 0.000 1.251 236 I HN 0.767 nan 8.210 nan 0.000 0.424 237 G N 3.652 111.941 108.800 -0.850 0.000 2.606 237 G HA2 0.653 4.613 3.960 0.000 0.000 0.300 237 G HA3 0.653 4.613 3.960 0.000 0.000 0.300 237 G C -1.660 172.457 174.900 -1.305 0.000 1.360 237 G CA -0.440 44.070 45.100 -0.984 0.000 0.783 237 G HN 0.475 nan 8.290 nan 0.000 0.484 238 T N -0.200 114.038 114.554 -0.526 0.000 2.956 238 T HA 0.608 4.958 4.350 0.000 0.000 0.312 238 T C -0.679 174.153 174.700 0.219 0.000 1.151 238 T CA -0.403 61.619 62.100 -0.129 0.000 1.024 238 T CB 1.623 70.483 68.868 -0.014 0.000 1.140 238 T HN 1.391 nan 8.240 nan 0.000 0.473 239 V N 1.404 121.494 119.914 0.294 0.000 2.540 239 V HA 0.790 4.910 4.120 0.000 0.000 0.302 239 V C -0.858 175.341 176.094 0.176 0.000 1.035 239 V CA -0.976 61.478 62.300 0.256 0.000 0.873 239 V CB 1.421 33.386 31.823 0.236 0.000 0.992 239 V HN 0.777 nan 8.190 nan 0.000 0.428 240 L N 3.822 125.133 121.223 0.146 0.000 2.365 240 L HA 0.798 5.138 4.340 0.000 0.000 0.273 240 L C 0.793 177.725 176.870 0.103 0.000 1.000 240 L CA -0.584 54.322 54.840 0.111 0.000 0.819 240 L CB 1.826 43.939 42.059 0.090 0.000 1.284 240 L HN 1.190 nan 8.230 nan 0.000 0.418 241 A N 2.172 125.047 122.820 0.093 0.000 2.667 241 A HA -0.164 4.156 4.320 0.000 0.000 0.298 241 A C 0.446 178.103 177.584 0.122 0.000 1.483 241 A CA 0.888 52.980 52.037 0.092 0.000 0.738 241 A CB -1.658 17.381 19.000 0.065 0.000 1.067 241 A HN 0.696 nan 8.150 nan 0.000 0.451 242 S N -0.932 114.864 115.700 0.160 0.000 2.655 242 S HA 0.592 5.062 4.470 0.000 0.000 0.265 242 S C 1.837 176.556 174.600 0.199 0.000 1.240 242 S CA 0.560 58.846 58.200 0.144 0.000 0.986 242 S CB 0.676 63.952 63.200 0.126 0.000 0.985 242 S HN 1.556 nan 8.310 nan 0.000 0.562 243 T N -0.925 113.695 114.554 0.110 0.000 3.081 243 T HA 0.290 4.640 4.350 0.000 0.000 0.255 243 T C 0.565 175.212 174.700 -0.087 0.000 1.113 243 T CA 0.486 62.642 62.100 0.094 0.000 1.082 243 T CB -0.399 68.487 68.868 0.030 0.000 0.939 243 T HN 0.746 nan 8.240 nan 0.000 0.506 244 S N -1.122 114.364 115.700 -0.356 0.000 2.655 244 S HA 0.521 4.991 4.470 0.000 0.000 0.266 244 S C 0.424 174.593 174.600 -0.718 0.000 1.149 244 S CA -0.904 56.711 58.200 -0.976 0.000 0.818 244 S CB 0.322 63.240 63.200 -0.469 0.000 1.130 244 S HN 0.006 nan 8.310 nan 0.000 0.476 245 I N 1.259 121.450 120.570 -0.631 0.000 2.202 245 I HA 0.040 4.210 4.170 0.000 0.000 0.242 245 I C -1.015 175.036 176.117 -0.110 0.000 1.091 245 I CA 0.635 61.823 61.300 -0.187 0.000 1.368 245 I CB -0.990 36.970 38.000 -0.066 0.000 1.058 245 I HN 0.503 nan 8.210 nan 0.000 0.410 246 P HA -0.150 nan 4.420 nan 0.000 0.216 246 P C 1.467 178.726 177.300 -0.069 0.000 1.153 246 P CA 1.700 64.757 63.100 -0.073 0.000 0.848 246 P CB -0.036 31.622 31.700 -0.069 0.000 0.787 247 A N 1.004 123.768 122.820 -0.094 0.000 1.902 247 A HA -0.239 4.082 4.320 0.000 0.000 0.217 247 A C 2.354 179.913 177.584 -0.042 0.000 1.181 247 A CA 2.046 54.044 52.037 -0.065 0.000 0.623 247 A CB -1.231 17.729 19.000 -0.068 0.000 0.818 247 A HN 0.223 nan 8.150 nan 0.000 0.443 248 R N -0.308 120.178 120.500 -0.023 0.000 2.115 248 R HA -0.075 4.265 4.340 0.000 0.000 0.230 248 R C 1.668 177.953 176.300 -0.024 0.000 1.111 248 R CA 1.674 57.785 56.100 0.018 0.000 0.976 248 R CB -0.432 29.926 30.300 0.097 0.000 0.870 248 R HN 0.593 nan 8.270 nan 0.000 0.445 249 E N 1.010 121.191 120.200 -0.030 0.000 2.072 249 E HA -0.102 4.248 4.350 0.000 0.000 0.190 249 E C 2.048 178.597 176.600 -0.085 0.000 0.982 249 E CA 1.585 57.956 56.400 -0.048 0.000 0.803 249 E CB 0.167 29.859 29.700 -0.014 0.000 0.755 249 E HN 0.569 nan 8.360 nan 0.000 0.453 250 S N 1.265 116.924 115.700 -0.067 0.000 2.383 250 S HA -0.152 4.318 4.470 0.000 0.000 0.227 250 S C 1.458 175.986 174.600 -0.120 0.000 1.026 250 S CA 1.046 59.204 58.200 -0.069 0.000 0.981 250 S CB -0.249 62.923 63.200 -0.047 0.000 0.818 250 S HN 0.125 nan 8.310 nan 0.000 0.472 251 D N 2.637 122.961 120.400 -0.127 0.000 2.092 251 D HA -0.027 4.613 4.640 0.000 0.000 0.193 251 D C 2.291 178.393 176.300 -0.330 0.000 0.994 251 D CA 1.666 55.563 54.000 -0.171 0.000 0.828 251 D CB -0.751 39.990 40.800 -0.098 0.000 0.963 251 D HN 0.481 nan 8.370 nan 0.000 0.450 252 A N 0.084 122.650 122.820 -0.423 0.000 1.902 252 A HA -0.173 4.147 4.320 0.000 0.000 0.217 252 A C 2.367 179.481 177.584 -0.783 0.000 1.181 252 A CA 2.234 53.723 52.037 -0.914 0.000 0.623 252 A CB -0.920 17.595 19.000 -0.808 0.000 0.818 252 A HN 0.247 nan 8.150 nan 0.000 0.443 253 T N -0.164 114.141 114.554 -0.415 0.000 2.746 253 T HA -0.124 4.226 4.350 0.000 0.000 0.267 253 T C 1.971 176.612 174.700 -0.098 0.000 1.039 253 T CA 1.852 63.830 62.100 -0.204 0.000 1.142 253 T CB -0.172 68.722 68.868 0.042 0.000 0.866 253 T HN 0.537 nan 8.240 nan 0.000 0.444 254 K N 0.636 120.949 120.400 -0.144 0.000 2.026 254 K HA 0.083 4.403 4.320 0.000 0.000 0.208 254 K C 2.169 178.686 176.600 -0.139 0.000 1.048 254 K CA 1.058 57.285 56.287 -0.100 0.000 0.929 254 K CB -0.296 32.125 32.500 -0.130 0.000 0.713 254 K HN 0.289 nan 8.250 nan 0.000 0.439 255 I N 0.608 120.980 120.570 -0.331 0.000 2.226 255 I HA -0.322 3.848 4.170 0.000 0.000 0.245 255 I C 2.353 178.374 176.117 -0.160 0.000 1.100 255 I CA 1.349 62.435 61.300 -0.357 0.000 1.374 255 I CB -0.186 37.487 38.000 -0.545 0.000 1.057 255 I HN 0.226 nan 8.210 nan 0.000 0.413 256 M N -0.042 119.401 119.600 -0.262 0.000 2.132 256 M HA -0.194 4.286 4.480 0.000 0.000 0.263 256 M C 1.981 178.361 176.300 0.133 0.000 1.065 256 M CA 1.950 57.152 55.300 -0.164 0.000 1.122 256 M CB -0.704 31.707 32.600 -0.315 0.000 1.365 256 M HN 0.287 nan 8.290 nan 0.000 0.411 257 N N -0.414 118.447 118.700 0.269 0.000 2.069 257 N HA -0.236 4.504 4.740 0.000 0.000 0.191 257 N C 1.761 177.425 175.510 0.256 0.000 1.031 257 N CA 1.368 54.627 53.050 0.348 0.000 0.852 257 N CB -0.242 38.395 38.487 0.250 0.000 1.018 257 N HN 0.259 nan 8.380 nan 0.000 0.423 258 Y N 1.594 121.922 120.300 0.048 0.000 2.128 258 Y HA -0.123 4.427 4.550 0.000 0.000 0.284 258 Y C 2.361 178.275 175.900 0.024 0.000 1.154 258 Y CA 1.765 59.884 58.100 0.032 0.000 1.149 258 Y CB -0.894 37.565 38.460 -0.001 0.000 0.976 258 Y HN -0.035 nan 8.280 nan 0.000 0.505 259 G N -0.945 107.774 108.800 -0.135 0.000 2.432 259 G HA2 -0.272 3.688 3.960 0.000 0.000 0.219 259 G HA3 -0.272 3.688 3.960 0.000 0.000 0.219 259 G C 1.372 176.110 174.900 -0.269 0.000 1.135 259 G CA 0.910 45.824 45.100 -0.310 0.000 0.767 259 G HN 0.431 nan 8.290 nan 0.000 0.550 260 F N 1.125 121.063 119.950 -0.021 0.000 2.512 260 F HA 0.313 4.840 4.527 0.000 0.000 0.296 260 F C 2.696 178.479 175.800 -0.029 0.000 1.110 260 F CA 0.323 58.323 58.000 0.000 0.000 1.446 260 F CB 0.042 39.075 39.000 0.056 0.000 1.092 260 F HN 0.224 nan 8.300 nan 0.000 0.554 261 A N -0.421 122.466 122.820 0.112 0.000 2.178 261 A HA 0.190 4.510 4.320 0.000 0.000 0.211 261 A C 1.308 178.870 177.584 -0.036 0.000 1.157 261 A CA -0.017 52.050 52.037 0.051 0.000 0.780 261 A CB -0.554 18.489 19.000 0.073 0.000 0.828 261 A HN 0.159 nan 8.150 nan 0.000 0.476 262 L N 0.000 121.135 121.223 -0.147 0.000 2.949 262 L HA 0.000 4.340 4.340 0.000 0.000 0.249 262 L CA 0.000 54.728 54.840 -0.186 0.000 0.813 262 L CB 0.000 41.872 42.059 -0.312 0.000 0.961 262 L HN 0.000 nan 8.230 nan 0.000 0.502