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 1es4_1_A DATA FIRST_RESID 3 DATA SEQUENCE KPTIAAVGGY AMNNGTGTTL YTKAADTRRS TGSTTKIMTA KVVLAQSNLN DATA SEQUENCE LDAKVTIQKA YSDYVVANNA SQAHLIVGDK VTVRQLLYGL MLPSGNDAAY DATA SEQUENCE ALADKYGSGS TRAARVKSFI GKMNTAATNL GLHNTHFDSF DGIXXXANYS 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 0.000 176.425 176.600 -0.291 0.000 0.988 3 K CA 0.000 56.001 56.287 -0.477 0.000 0.838 3 K CB 0.000 32.374 32.500 -0.210 0.000 1.064 4 P HA 0.146 nan 4.420 nan 0.000 0.272 4 P C -0.606 176.659 177.300 -0.058 0.000 1.223 4 P CA -0.114 62.883 63.100 -0.172 0.000 0.784 4 P CB 0.653 32.224 31.700 -0.214 0.000 0.923 5 T N 2.200 116.731 114.554 -0.038 0.000 2.795 5 T HA 0.567 4.916 4.350 -0.001 0.000 0.282 5 T C 0.420 175.113 174.700 -0.011 0.000 0.980 5 T CA -0.386 61.714 62.100 -0.000 0.000 1.012 5 T CB 0.141 69.007 68.868 -0.004 0.000 0.936 5 T HN 0.392 nan 8.240 nan 0.000 0.457 6 I N -0.273 120.309 120.570 0.020 0.000 2.846 6 I HA 0.822 4.991 4.170 -0.001 0.000 0.307 6 I C 0.975 177.107 176.117 0.025 0.000 1.053 6 I CA -1.349 59.952 61.300 0.001 0.000 1.050 6 I CB 1.725 39.721 38.000 -0.008 0.000 1.239 6 I HN 0.577 nan 8.210 nan 0.000 0.439 7 A N 3.422 126.251 122.820 0.015 0.000 1.968 7 A HA 0.394 4.714 4.320 -0.001 0.000 0.217 7 A C 1.504 179.118 177.584 0.050 0.000 1.169 7 A CA 0.916 52.970 52.037 0.027 0.000 0.638 7 A CB -0.693 18.317 19.000 0.017 0.000 0.812 7 A HN 1.005 nan 8.150 nan 0.000 0.446 8 A N 0.004 122.861 122.820 0.063 0.000 2.531 8 A HA 0.341 4.660 4.320 -0.001 0.000 0.236 8 A C 1.336 178.973 177.584 0.089 0.000 1.062 8 A CA 0.374 52.464 52.037 0.088 0.000 0.760 8 A CB 0.113 19.179 19.000 0.110 0.000 0.995 8 A HN 1.176 nan 8.150 nan 0.000 0.501 9 V N 0.908 120.870 119.914 0.081 0.000 3.129 9 V HA 0.389 4.508 4.120 -0.001 0.000 0.259 9 V C 0.948 177.089 176.094 0.078 0.000 1.116 9 V CA 0.827 63.168 62.300 0.067 0.000 1.127 9 V CB -1.173 30.679 31.823 0.049 0.000 0.742 9 V HN 1.138 nan 8.190 nan 0.000 0.474 10 G N -0.995 107.866 108.800 0.101 0.000 2.617 10 G HA2 0.702 4.661 3.960 -0.001 0.000 0.306 10 G HA3 0.702 4.661 3.960 -0.001 0.000 0.306 10 G C -0.613 174.394 174.900 0.179 0.000 1.360 10 G CA -0.210 44.960 45.100 0.117 0.000 0.983 10 G HN 0.787 nan 8.290 nan 0.000 0.496 11 G N -0.618 108.326 108.800 0.239 0.000 2.742 11 G HA2 0.648 4.607 3.960 -0.001 0.000 0.296 11 G HA3 0.648 4.607 3.960 -0.001 0.000 0.296 11 G C -2.311 172.860 174.900 0.452 0.000 1.436 11 G CA -0.647 44.672 45.100 0.366 0.000 0.928 11 G HN 1.016 nan 8.290 nan 0.000 0.520 12 Y N 0.047 120.521 120.300 0.291 0.000 2.604 12 Y HA 0.709 5.258 4.550 -0.002 0.000 0.331 12 Y C -1.073 174.934 175.900 0.179 0.000 1.158 12 Y CA -0.211 58.025 58.100 0.226 0.000 1.056 12 Y CB 2.021 40.528 38.460 0.079 0.000 1.330 12 Y HN 1.383 nan 8.280 nan 0.000 0.457 13 A N 6.040 128.453 122.820 -0.679 0.000 2.566 13 A HA 0.830 5.149 4.320 -0.001 0.000 0.297 13 A C -1.515 175.670 177.584 -0.664 0.000 1.059 13 A CA -0.401 51.374 52.037 -0.436 0.000 0.691 13 A CB 1.367 20.334 19.000 -0.056 0.000 1.282 13 A HN 1.059 nan 8.150 nan 0.000 0.401 14 M N 1.106 120.501 119.600 -0.341 0.000 2.664 14 M HA 0.593 5.072 4.480 -0.001 0.000 0.279 14 M C -1.089 175.144 176.300 -0.111 0.000 1.275 14 M CA -0.785 54.398 55.300 -0.195 0.000 0.829 14 M CB 1.869 34.462 32.600 -0.012 0.000 1.727 14 M HN 0.584 nan 8.290 nan 0.000 0.459 15 N N 1.975 120.630 118.700 -0.074 0.000 2.420 15 N HA 0.091 4.830 4.740 -0.001 0.000 0.262 15 N C -0.271 175.227 175.510 -0.020 0.000 1.144 15 N CA 0.328 53.345 53.050 -0.054 0.000 0.952 15 N CB 0.834 39.300 38.487 -0.034 0.000 1.081 15 N HN 0.982 nan 8.380 nan 0.000 0.480 16 N N 2.896 121.588 118.700 -0.013 0.000 2.166 16 N HA -0.132 4.608 4.740 -0.001 0.000 0.186 16 N C 1.380 176.895 175.510 0.008 0.000 1.019 16 N CA 1.298 54.349 53.050 0.001 0.000 0.856 16 N CB 0.044 38.536 38.487 0.009 0.000 0.993 16 N HN 0.687 nan 8.380 nan 0.000 0.426 17 G N -0.549 108.260 108.800 0.014 0.000 2.430 17 G HA2 -0.170 3.789 3.960 -0.001 0.000 0.216 17 G HA3 -0.170 3.789 3.960 -0.001 0.000 0.216 17 G C 1.526 176.433 174.900 0.011 0.000 1.146 17 G CA 1.407 46.516 45.100 0.015 0.000 0.793 17 G HN 0.532 nan 8.290 nan 0.000 0.537 18 T N -3.963 110.597 114.554 0.010 0.000 3.015 18 T HA 0.385 4.734 4.350 -0.001 0.000 0.250 18 T C 1.934 176.642 174.700 0.013 0.000 1.057 18 T CA 1.028 63.134 62.100 0.010 0.000 1.066 18 T CB 0.319 69.192 68.868 0.008 0.000 0.959 18 T HN 1.304 nan 8.240 nan 0.000 0.488 19 G N 1.230 110.040 108.800 0.016 0.000 2.176 19 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.253 19 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.253 19 G C 0.181 175.108 174.900 0.045 0.000 0.979 19 G CA 0.199 45.319 45.100 0.034 0.000 0.641 19 G HN 0.728 nan 8.290 nan 0.000 0.530 20 T N 2.487 117.053 114.554 0.021 0.000 2.834 20 T HA 0.457 4.807 4.350 -0.001 0.000 0.298 20 T C 0.815 175.513 174.700 -0.003 0.000 0.966 20 T CA 0.707 62.816 62.100 0.015 0.000 1.141 20 T CB 1.035 69.902 68.868 -0.001 0.000 0.905 20 T HN 0.267 nan 8.240 nan 0.000 0.535 21 T N 4.524 119.091 114.554 0.021 0.000 2.888 21 T HA 0.152 4.501 4.350 -0.001 0.000 0.301 21 T C 1.346 175.997 174.700 -0.081 0.000 1.001 21 T CA -0.134 61.941 62.100 -0.043 0.000 1.147 21 T CB 0.278 69.192 68.868 0.076 0.000 0.931 21 T HN 0.439 nan 8.240 nan 0.000 0.541 22 L N 1.873 123.007 121.223 -0.148 0.000 2.609 22 L HA 0.408 4.748 4.340 -0.001 0.000 0.230 22 L C -0.102 176.844 176.870 0.126 0.000 1.064 22 L CA -0.020 54.785 54.840 -0.058 0.000 0.873 22 L CB 0.404 42.397 42.059 -0.109 0.000 1.139 22 L HN 0.611 nan 8.230 nan 0.000 0.490 23 Y N 0.625 120.855 120.300 -0.116 0.000 2.519 23 Y HA 0.481 5.030 4.550 -0.001 0.000 0.336 23 Y C -0.926 174.939 175.900 -0.057 0.000 1.089 23 Y CA -0.970 57.134 58.100 0.007 0.000 1.025 23 Y CB 1.846 40.357 38.460 0.086 0.000 1.318 23 Y HN -0.031 nan 8.280 nan 0.000 0.452 24 T N 2.462 116.629 114.554 -0.645 0.000 2.916 24 T HA 0.591 4.940 4.350 -0.001 0.000 0.305 24 T C -1.552 172.831 174.700 -0.528 0.000 1.119 24 T CA -1.048 60.865 62.100 -0.312 0.000 1.008 24 T CB 2.088 70.933 68.868 -0.037 0.000 1.129 24 T HN 0.730 nan 8.240 nan 0.000 0.480 25 K N 1.720 122.024 120.400 -0.160 0.000 2.707 25 K HA 0.513 4.832 4.320 -0.001 0.000 0.283 25 K C 0.049 176.666 176.600 0.028 0.000 1.105 25 K CA -0.003 56.239 56.287 -0.076 0.000 1.018 25 K CB 0.631 33.152 32.500 0.036 0.000 1.315 25 K HN 1.642 nan 8.250 nan 0.000 0.495 26 A N 2.628 125.451 122.820 0.006 0.000 2.704 26 A HA -0.260 4.059 4.320 -0.001 0.000 0.299 26 A C 1.217 178.822 177.584 0.036 0.000 1.507 26 A CA 1.284 53.332 52.037 0.017 0.000 0.776 26 A CB -1.959 17.054 19.000 0.023 0.000 1.027 26 A HN 1.011 nan 8.150 nan 0.000 0.475 27 A N -0.651 122.197 122.820 0.048 0.000 2.076 27 A HA -0.045 4.275 4.320 -0.001 0.000 0.220 27 A C 1.376 178.943 177.584 -0.027 0.000 1.160 27 A CA 1.766 53.838 52.037 0.059 0.000 0.653 27 A CB -0.163 18.921 19.000 0.139 0.000 0.801 27 A HN 0.683 nan 8.150 nan 0.000 0.455 28 D N -0.714 119.671 120.400 -0.024 0.000 2.538 28 D HA 0.109 4.748 4.640 -0.001 0.000 0.231 28 D C -0.548 175.739 176.300 -0.022 0.000 1.229 28 D CA 0.168 54.146 54.000 -0.037 0.000 0.828 28 D CB 0.436 41.214 40.800 -0.037 0.000 1.035 28 D HN 0.134 nan 8.370 nan 0.000 0.495 29 T N 1.271 115.817 114.554 -0.013 0.000 2.744 29 T HA 0.262 4.612 4.350 -0.001 0.000 0.291 29 T C 0.633 175.324 174.700 -0.015 0.000 0.957 29 T CA -0.509 61.580 62.100 -0.019 0.000 1.002 29 T CB 1.375 70.236 68.868 -0.012 0.000 0.919 29 T HN -0.093 nan 8.240 nan 0.000 0.468 30 R N 3.320 123.796 120.500 -0.040 0.000 2.522 30 R HA 0.366 4.705 4.340 -0.001 0.000 0.284 30 R C 0.521 176.804 176.300 -0.028 0.000 1.032 30 R CA 0.117 56.196 56.100 -0.036 0.000 1.049 30 R CB 0.470 30.659 30.300 -0.185 0.000 0.956 30 R HN 0.488 nan 8.270 nan 0.000 0.422 31 R N 1.043 121.564 120.500 0.035 0.000 2.764 31 R HA 0.304 4.644 4.340 -0.001 0.000 0.270 31 R C -0.799 175.550 176.300 0.081 0.000 1.014 31 R CA -0.969 55.153 56.100 0.036 0.000 0.904 31 R CB 1.853 32.173 30.300 0.033 0.000 1.236 31 R HN 0.515 nan 8.270 nan 0.000 0.466 32 S N 0.624 116.360 115.700 0.060 0.000 2.572 32 S HA 0.048 4.517 4.470 -0.001 0.000 0.279 32 S C 1.207 175.836 174.600 0.048 0.000 1.341 32 S CA -0.169 58.070 58.200 0.065 0.000 1.043 32 S CB 1.025 64.246 63.200 0.034 0.000 0.887 32 S HN 0.754 nan 8.310 nan 0.000 0.516 33 T N -0.615 113.967 114.554 0.046 0.000 3.015 33 T HA 0.448 4.797 4.350 -0.001 0.000 0.250 33 T C 1.264 175.987 174.700 0.038 0.000 1.057 33 T CA 0.289 62.417 62.100 0.047 0.000 1.066 33 T CB -0.543 68.363 68.868 0.063 0.000 0.959 33 T HN 1.110 nan 8.240 nan 0.000 0.488 34 G N 2.190 111.005 108.800 0.024 0.000 2.566 34 G HA2 -0.361 3.598 3.960 -0.001 0.000 0.280 34 G HA3 -0.361 3.598 3.960 -0.001 0.000 0.280 34 G C 1.097 176.010 174.900 0.021 0.000 1.225 34 G CA 1.034 46.137 45.100 0.004 0.000 0.966 34 G HN 1.126 nan 8.290 nan 0.000 0.560 35 S N -0.117 115.589 115.700 0.011 0.000 2.547 35 S HA -0.009 4.461 4.470 -0.001 0.000 0.235 35 S C 2.217 176.840 174.600 0.039 0.000 0.980 35 S CA 2.138 60.350 58.200 0.021 0.000 0.941 35 S CB -0.664 62.542 63.200 0.010 0.000 0.763 35 S HN 1.912 nan 8.310 nan 0.000 0.532 36 T N -1.141 113.445 114.554 0.053 0.000 3.051 36 T HA -0.069 4.280 4.350 -0.001 0.000 0.269 36 T C 1.581 176.331 174.700 0.083 0.000 1.127 36 T CA 1.421 63.562 62.100 0.068 0.000 1.107 36 T CB -1.109 67.803 68.868 0.074 0.000 0.898 36 T HN 0.358 nan 8.240 nan 0.000 0.517 37 T N 1.959 116.570 114.554 0.095 0.000 2.849 37 T HA -0.039 4.310 4.350 -0.001 0.000 0.270 37 T C 1.782 176.483 174.700 0.001 0.000 1.066 37 T CA 1.091 63.257 62.100 0.110 0.000 1.130 37 T CB -0.267 68.677 68.868 0.128 0.000 0.864 37 T HN 0.539 nan 8.240 nan 0.000 0.481 38 K N 0.480 120.895 120.400 0.025 0.000 2.360 38 K HA 0.033 4.352 4.320 -0.001 0.000 0.201 38 K C 1.942 178.563 176.600 0.035 0.000 1.046 38 K CA 0.751 57.050 56.287 0.020 0.000 0.945 38 K CB -0.241 32.266 32.500 0.012 0.000 0.750 38 K HN 0.386 nan 8.250 nan 0.000 0.464 39 I N 0.365 120.970 120.570 0.058 0.000 2.226 39 I HA -0.282 3.887 4.170 -0.001 0.000 0.245 39 I C 2.396 178.538 176.117 0.041 0.000 1.100 39 I CA 0.892 62.270 61.300 0.129 0.000 1.374 39 I CB -0.050 38.021 38.000 0.119 0.000 1.057 39 I HN 0.200 nan 8.210 nan 0.000 0.413 40 M N 0.343 119.890 119.600 -0.088 0.000 2.200 40 M HA -0.133 4.347 4.480 -0.001 0.000 0.265 40 M C 2.197 178.396 176.300 -0.167 0.000 1.066 40 M CA 1.965 57.129 55.300 -0.227 0.000 1.127 40 M CB -0.694 31.557 32.600 -0.581 0.000 1.379 40 M HN 0.058 nan 8.290 nan 0.000 0.420 41 T N 0.741 115.255 114.554 -0.065 0.000 2.684 41 T HA -0.132 4.217 4.350 -0.001 0.000 0.267 41 T C 1.832 176.618 174.700 0.143 0.000 1.036 41 T CA 1.845 64.035 62.100 0.151 0.000 1.148 41 T CB -0.801 68.152 68.868 0.142 0.000 0.863 41 T HN 0.555 nan 8.240 nan 0.000 0.436 42 A N 1.533 124.403 122.820 0.084 0.000 1.877 42 A HA -0.139 4.180 4.320 -0.001 0.000 0.216 42 A C 2.235 179.868 177.584 0.081 0.000 1.186 42 A CA 2.077 54.171 52.037 0.096 0.000 0.620 42 A CB -0.627 18.478 19.000 0.176 0.000 0.822 42 A HN 0.489 nan 8.150 nan 0.000 0.443 43 K N -0.346 120.076 120.400 0.036 0.000 2.044 43 K HA -0.143 4.177 4.320 -0.001 0.000 0.210 43 K C 1.876 178.410 176.600 -0.111 0.000 1.049 43 K CA 1.860 58.094 56.287 -0.089 0.000 0.927 43 K CB -0.358 32.030 32.500 -0.187 0.000 0.713 43 K HN 0.235 nan 8.250 nan 0.000 0.443 44 V N 0.724 120.559 119.914 -0.131 0.000 2.255 44 V HA -0.263 3.856 4.120 -0.001 0.000 0.247 44 V C 2.380 178.390 176.094 -0.140 0.000 1.051 44 V CA 1.770 63.953 62.300 -0.194 0.000 1.018 44 V CB -0.335 31.245 31.823 -0.405 0.000 0.641 44 V HN 0.187 nan 8.190 nan 0.000 0.445 45 V N -0.160 119.725 119.914 -0.049 0.000 2.252 45 V HA -0.298 3.821 4.120 -0.001 0.000 0.249 45 V C 2.284 178.191 176.094 -0.312 0.000 1.056 45 V CA 2.249 64.413 62.300 -0.227 0.000 1.022 45 V CB -0.598 31.135 31.823 -0.150 0.000 0.641 45 V HN 0.472 nan 8.190 nan 0.000 0.445 46 L N -0.101 121.025 121.223 -0.162 0.000 2.353 46 L HA -0.087 4.252 4.340 -0.001 0.000 0.220 46 L C 2.241 179.038 176.870 -0.123 0.000 1.133 46 L CA 1.093 55.860 54.840 -0.122 0.000 0.798 46 L CB -0.521 41.516 42.059 -0.037 0.000 0.922 46 L HN 0.378 nan 8.230 nan 0.000 0.445 47 A N -1.904 120.832 122.820 -0.138 0.000 2.308 47 A HA 0.080 4.399 4.320 -0.001 0.000 0.217 47 A C 0.829 178.344 177.584 -0.114 0.000 1.216 47 A CA -0.165 51.802 52.037 -0.117 0.000 0.864 47 A CB 0.040 18.969 19.000 -0.119 0.000 0.902 47 A HN 0.177 nan 8.150 nan 0.000 0.499 48 Q N 0.675 120.379 119.800 -0.160 0.000 2.337 48 Q HA 0.108 4.447 4.340 -0.001 0.000 0.270 48 Q C 1.399 177.365 176.000 -0.056 0.000 1.002 48 Q CA 0.676 56.409 55.803 -0.117 0.000 0.888 48 Q CB 1.044 29.653 28.738 -0.215 0.000 1.222 48 Q HN 0.552 nan 8.270 nan 0.000 0.400 49 S N 1.569 117.262 115.700 -0.012 0.000 2.406 49 S HA -0.132 4.337 4.470 -0.001 0.000 0.228 49 S C 0.938 175.556 174.600 0.031 0.000 1.020 49 S CA 1.078 59.281 58.200 0.004 0.000 0.965 49 S CB -0.043 63.163 63.200 0.009 0.000 0.798 49 S HN 0.734 nan 8.310 nan 0.000 0.488 50 N N 1.343 120.085 118.700 0.069 0.000 2.322 50 N HA 0.091 4.830 4.740 -0.001 0.000 0.216 50 N C 0.057 175.667 175.510 0.166 0.000 1.144 50 N CA -0.295 52.822 53.050 0.111 0.000 0.830 50 N CB -0.316 38.254 38.487 0.139 0.000 1.034 50 N HN 0.396 nan 8.380 nan 0.000 0.484 51 L N 1.659 122.936 121.223 0.090 0.000 2.453 51 L HA 0.254 4.593 4.340 -0.001 0.000 0.272 51 L C -0.418 176.506 176.870 0.090 0.000 1.182 51 L CA 0.235 55.116 54.840 0.068 0.000 0.858 51 L CB 0.369 42.379 42.059 -0.081 0.000 1.120 51 L HN 0.133 nan 8.230 nan 0.000 0.474 52 N N 4.131 122.912 118.700 0.135 0.000 2.571 52 N HA 0.191 4.930 4.740 -0.001 0.000 0.286 52 N C 0.235 175.810 175.510 0.109 0.000 1.138 52 N CA -0.437 52.673 53.050 0.100 0.000 0.859 52 N CB 0.742 39.285 38.487 0.093 0.000 1.414 52 N HN 0.732 nan 8.380 nan 0.000 0.529 53 L N 0.928 122.198 121.223 0.079 0.000 2.265 53 L HA -0.042 4.297 4.340 -0.001 0.000 0.215 53 L C 0.507 177.432 176.870 0.091 0.000 1.117 53 L CA 1.016 55.904 54.840 0.081 0.000 0.782 53 L CB 0.094 42.192 42.059 0.065 0.000 0.914 53 L HN 0.511 nan 8.230 nan 0.000 0.441 54 D N 0.115 120.563 120.400 0.079 0.000 2.339 54 D HA 0.118 4.758 4.640 -0.001 0.000 0.217 54 D C 0.877 177.216 176.300 0.066 0.000 1.050 54 D CA 0.155 54.198 54.000 0.073 0.000 0.856 54 D CB 0.332 41.168 40.800 0.059 0.000 0.922 54 D HN 0.147 nan 8.370 nan 0.000 0.518 55 A N 1.155 124.019 122.820 0.072 0.000 2.477 55 A HA 0.143 4.462 4.320 -0.001 0.000 0.246 55 A C 0.436 178.051 177.584 0.051 0.000 1.078 55 A CA 0.201 52.271 52.037 0.056 0.000 0.770 55 A CB 0.423 19.460 19.000 0.062 0.000 1.011 55 A HN -0.076 nan 8.150 nan 0.000 0.494 56 K N 1.279 121.699 120.400 0.033 0.000 2.130 56 K HA 0.575 4.894 4.320 -0.001 0.000 0.268 56 K C -1.063 175.547 176.600 0.016 0.000 0.983 56 K CA -0.417 55.890 56.287 0.034 0.000 0.893 56 K CB 1.821 34.340 32.500 0.031 0.000 1.066 56 K HN 0.439 nan 8.250 nan 0.000 0.450 57 V N 2.159 122.088 119.914 0.025 0.000 2.555 57 V HA 0.247 4.366 4.120 -0.001 0.000 0.302 57 V C -0.343 175.773 176.094 0.037 0.000 1.038 57 V CA -0.863 61.447 62.300 0.016 0.000 0.887 57 V CB 2.085 33.915 31.823 0.012 0.000 0.991 57 V HN 0.784 nan 8.190 nan 0.000 0.434 58 T N 5.922 120.485 114.554 0.015 0.000 2.749 58 T HA 0.394 4.744 4.350 -0.001 0.000 0.295 58 T C 0.139 174.838 174.700 -0.002 0.000 0.936 58 T CA -0.256 61.843 62.100 -0.002 0.000 1.060 58 T CB 0.287 69.131 68.868 -0.040 0.000 0.904 58 T HN 0.287 nan 8.240 nan 0.000 0.500 59 I N 4.635 125.217 120.570 0.020 0.000 2.581 59 I HA 0.056 4.225 4.170 -0.001 0.000 0.285 59 I C 0.926 176.896 176.117 -0.245 0.000 1.129 59 I CA -0.011 61.298 61.300 0.016 0.000 1.397 59 I CB -0.214 37.844 38.000 0.096 0.000 1.399 59 I HN 0.518 nan 8.210 nan 0.000 0.537 60 Q N 5.439 124.790 119.800 -0.748 0.000 2.260 60 Q HA 0.112 4.451 4.340 -0.001 0.000 0.242 60 Q C 1.133 176.799 176.000 -0.557 0.000 0.932 60 Q CA -0.414 54.942 55.803 -0.745 0.000 0.891 60 Q CB 1.514 29.620 28.738 -1.053 0.000 1.222 60 Q HN 0.481 nan 8.270 nan 0.000 0.453 61 K N 1.259 121.471 120.400 -0.313 0.000 2.152 61 K HA -0.187 4.133 4.320 -0.001 0.000 0.206 61 K C 1.652 178.170 176.600 -0.136 0.000 1.048 61 K CA 1.553 57.744 56.287 -0.161 0.000 0.933 61 K CB -0.107 32.333 32.500 -0.099 0.000 0.721 61 K HN 0.623 nan 8.250 nan 0.000 0.447 62 A N 0.497 123.171 122.820 -0.243 0.000 1.940 62 A HA -0.166 4.153 4.320 -0.001 0.000 0.219 62 A C 1.766 179.379 177.584 0.048 0.000 1.176 62 A CA 1.368 53.336 52.037 -0.116 0.000 0.631 62 A CB -0.818 18.043 19.000 -0.232 0.000 0.814 62 A HN 0.451 nan 8.150 nan 0.000 0.446 63 Y N -0.156 120.030 120.300 -0.190 0.000 2.200 63 Y HA -0.104 4.445 4.550 -0.001 0.000 0.290 63 Y C 3.099 179.094 175.900 0.159 0.000 1.137 63 Y CA 0.494 58.557 58.100 -0.061 0.000 1.163 63 Y CB -1.402 36.974 38.460 -0.140 0.000 0.988 63 Y HN 0.344 nan 8.280 nan 0.000 0.518 64 S N -0.094 115.737 115.700 0.218 0.000 2.356 64 S HA -0.166 4.303 4.470 -0.001 0.000 0.223 64 S C 1.689 176.394 174.600 0.174 0.000 1.032 64 S CA 1.577 59.878 58.200 0.169 0.000 1.005 64 S CB -0.351 62.904 63.200 0.092 0.000 0.867 64 S HN 0.391 nan 8.310 nan 0.000 0.449 65 D N -0.335 120.162 120.400 0.162 0.000 2.178 65 D HA -0.084 4.555 4.640 -0.001 0.000 0.201 65 D C 1.485 177.909 176.300 0.206 0.000 0.980 65 D CA 0.864 54.954 54.000 0.150 0.000 0.842 65 D CB -0.418 40.457 40.800 0.126 0.000 0.948 65 D HN 0.622 nan 8.370 nan 0.000 0.472 66 Y N 1.485 121.903 120.300 0.196 0.000 2.097 66 Y HA -0.282 4.267 4.550 -0.001 0.000 0.282 66 Y C 2.289 178.273 175.900 0.140 0.000 1.152 66 Y CA 1.942 60.180 58.100 0.230 0.000 1.136 66 Y CB -0.163 38.566 38.460 0.449 0.000 0.975 66 Y HN -0.049 nan 8.280 nan 0.000 0.498 67 V N -2.732 117.266 119.914 0.140 0.000 2.427 67 V HA -0.201 3.918 4.120 -0.001 0.000 0.248 67 V C 2.019 178.085 176.094 -0.047 0.000 1.051 67 V CA 1.690 63.984 62.300 -0.009 0.000 1.048 67 V CB -1.459 30.409 31.823 0.074 0.000 0.666 67 V HN 0.293 nan 8.190 nan 0.000 0.456 68 V N 1.191 121.111 119.914 0.011 0.000 2.358 68 V HA -0.108 4.011 4.120 -0.001 0.000 0.246 68 V C 3.078 179.156 176.094 -0.026 0.000 1.047 68 V CA 2.049 64.353 62.300 0.006 0.000 1.035 68 V CB -1.216 30.629 31.823 0.036 0.000 0.658 68 V HN 0.642 nan 8.190 nan 0.000 0.452 69 A N -0.149 122.648 122.820 -0.038 0.000 2.125 69 A HA -0.146 4.173 4.320 -0.001 0.000 0.219 69 A C 1.874 179.389 177.584 -0.115 0.000 1.156 69 A CA 1.658 53.661 52.037 -0.055 0.000 0.671 69 A CB -0.359 18.624 19.000 -0.028 0.000 0.794 69 A HN 0.622 nan 8.150 nan 0.000 0.459 70 N N -1.404 117.185 118.700 -0.185 0.000 2.171 70 N HA 0.017 4.757 4.740 -0.001 0.000 0.212 70 N C -0.040 175.394 175.510 -0.128 0.000 1.184 70 N CA 0.308 53.238 53.050 -0.200 0.000 0.888 70 N CB 0.055 38.325 38.487 -0.362 0.000 1.038 70 N HN 0.594 nan 8.380 nan 0.000 0.517 71 N N 0.364 119.010 118.700 -0.090 0.000 2.714 71 N HA -0.205 4.534 4.740 -0.001 0.000 0.250 71 N C -0.107 175.372 175.510 -0.052 0.000 1.117 71 N CA 0.251 53.272 53.050 -0.048 0.000 0.719 71 N CB -0.388 38.080 38.487 -0.032 0.000 1.081 71 N HN 0.322 nan 8.380 nan 0.000 0.557 72 A N -0.419 122.351 122.820 -0.084 0.000 2.280 72 A HA 0.557 4.876 4.320 -0.001 0.000 0.268 72 A C 0.673 178.232 177.584 -0.042 0.000 1.111 72 A CA -0.045 51.949 52.037 -0.071 0.000 0.814 72 A CB 0.597 19.533 19.000 -0.107 0.000 1.093 72 A HN 0.264 nan 8.150 nan 0.000 0.498 73 S N -0.182 115.499 115.700 -0.032 0.000 2.579 73 S HA 0.418 4.887 4.470 -0.001 0.000 0.275 73 S C 0.038 174.596 174.600 -0.070 0.000 1.345 73 S CA 0.163 58.339 58.200 -0.040 0.000 1.031 73 S CB 0.091 63.275 63.200 -0.027 0.000 0.892 73 S HN 0.691 nan 8.310 nan 0.000 0.529 74 Q N 0.362 120.070 119.800 -0.154 0.000 2.534 74 Q HA 0.755 5.095 4.340 -0.001 0.000 0.290 74 Q C -0.666 175.140 176.000 -0.323 0.000 0.991 74 Q CA -1.066 54.607 55.803 -0.218 0.000 0.783 74 Q CB 1.423 30.013 28.738 -0.247 0.000 1.470 74 Q HN 0.474 nan 8.270 nan 0.000 0.406 75 A N 0.260 122.944 122.820 -0.226 0.000 2.308 75 A HA 0.163 4.482 4.320 -0.001 0.000 0.217 75 A C 0.037 177.813 177.584 0.321 0.000 1.216 75 A CA 0.138 52.095 52.037 -0.133 0.000 0.864 75 A CB -0.513 18.273 19.000 -0.356 0.000 0.902 75 A HN 0.805 nan 8.150 nan 0.000 0.499 76 H N -1.174 118.028 119.070 0.219 0.000 2.839 76 H HA -0.133 4.422 4.556 -0.001 0.000 0.298 76 H C -0.469 174.997 175.328 0.230 0.000 1.224 76 H CA 0.778 56.957 56.048 0.218 0.000 1.144 76 H CB -2.187 27.713 29.762 0.230 0.000 1.372 76 H HN 0.457 nan 8.280 nan 0.000 0.408 77 L N 1.298 122.686 121.223 0.273 0.000 2.462 77 L HA 0.127 4.466 4.340 -0.001 0.000 0.272 77 L C 1.207 178.186 176.870 0.182 0.000 1.166 77 L CA 0.186 55.175 54.840 0.248 0.000 0.880 77 L CB 0.319 42.512 42.059 0.224 0.000 1.142 77 L HN 0.074 nan 8.230 nan 0.000 0.473 78 I N 3.971 124.630 120.570 0.150 0.000 2.352 78 I HA 0.081 4.250 4.170 -0.001 0.000 0.290 78 I C 0.405 176.561 176.117 0.067 0.000 1.036 78 I CA -0.279 61.081 61.300 0.100 0.000 1.336 78 I CB 1.421 39.467 38.000 0.077 0.000 1.407 78 I HN 0.372 nan 8.210 nan 0.000 0.497 79 V N 6.199 126.137 119.914 0.039 0.000 2.673 79 V HA 0.465 4.584 4.120 -0.001 0.000 0.303 79 V C 1.085 177.172 176.094 -0.011 0.000 1.046 79 V CA 0.899 63.194 62.300 -0.009 0.000 1.126 79 V CB 0.369 32.167 31.823 -0.042 0.000 0.934 79 V HN 1.117 nan 8.190 nan 0.000 0.487 80 G N 3.781 112.564 108.800 -0.028 0.000 2.254 80 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.225 80 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.225 80 G C -0.043 174.855 174.900 -0.003 0.000 1.003 80 G CA 0.217 45.304 45.100 -0.022 0.000 0.622 80 G HN 0.941 nan 8.290 nan 0.000 0.507 81 D N 1.026 121.436 120.400 0.017 0.000 2.362 81 D HA 0.575 5.214 4.640 -0.001 0.000 0.242 81 D C 0.429 176.751 176.300 0.035 0.000 1.132 81 D CA 0.286 54.304 54.000 0.031 0.000 0.907 81 D CB 0.724 41.556 40.800 0.053 0.000 1.195 81 D HN 0.064 nan 8.370 nan 0.000 0.429 82 K N 0.699 121.119 120.400 0.035 0.000 2.263 82 K HA 0.478 4.798 4.320 -0.001 0.000 0.272 82 K C -1.222 175.414 176.600 0.059 0.000 1.033 82 K CA -0.600 55.710 56.287 0.038 0.000 0.884 82 K CB 1.333 33.848 32.500 0.024 0.000 1.107 82 K HN 0.082 nan 8.250 nan 0.000 0.460 83 V N 2.780 122.741 119.914 0.080 0.000 2.487 83 V HA 0.389 4.508 4.120 -0.001 0.000 0.298 83 V C 0.252 176.410 176.094 0.107 0.000 1.028 83 V CA -1.126 61.241 62.300 0.113 0.000 0.860 83 V CB 1.618 33.536 31.823 0.158 0.000 0.991 83 V HN 0.910 nan 8.190 nan 0.000 0.427 84 T N 1.420 116.046 114.554 0.119 0.000 2.856 84 T HA 0.238 4.587 4.350 -0.001 0.000 0.306 84 T C 1.252 176.027 174.700 0.125 0.000 1.062 84 T CA -0.257 61.910 62.100 0.113 0.000 1.083 84 T CB 1.270 70.210 68.868 0.120 0.000 0.984 84 T HN 0.245 nan 8.240 nan 0.000 0.542 85 V N 1.674 121.657 119.914 0.115 0.000 2.407 85 V HA -0.126 3.993 4.120 -0.001 0.000 0.248 85 V C 2.974 179.131 176.094 0.106 0.000 1.055 85 V CA 2.184 64.557 62.300 0.123 0.000 1.049 85 V CB -1.067 30.862 31.823 0.177 0.000 0.662 85 V HN 0.952 nan 8.190 nan 0.000 0.455 86 R N 0.021 120.594 120.500 0.122 0.000 2.070 86 R HA -0.217 4.122 4.340 -0.001 0.000 0.233 86 R C 2.376 178.810 176.300 0.223 0.000 1.137 86 R CA 2.009 58.191 56.100 0.136 0.000 0.945 86 R CB -0.257 30.149 30.300 0.176 0.000 0.845 86 R HN 0.578 nan 8.270 nan 0.000 0.430 87 Q N -0.018 119.954 119.800 0.285 0.000 2.170 87 Q HA -0.155 4.185 4.340 -0.001 0.000 0.203 87 Q C 2.015 178.240 176.000 0.375 0.000 0.976 87 Q CA 1.007 57.066 55.803 0.428 0.000 0.858 87 Q CB -0.003 28.985 28.738 0.417 0.000 0.907 87 Q HN 0.243 nan 8.270 nan 0.000 0.433 88 L N 0.205 121.545 121.223 0.195 0.000 2.141 88 L HA -0.131 4.208 4.340 -0.001 0.000 0.209 88 L C 1.965 178.803 176.870 -0.053 0.000 1.094 88 L CA 1.503 56.380 54.840 0.062 0.000 0.763 88 L CB -0.663 41.410 42.059 0.023 0.000 0.908 88 L HN 0.261 nan 8.230 nan 0.000 0.437 89 L N -2.733 118.453 121.223 -0.063 0.000 2.141 89 L HA -0.234 4.105 4.340 -0.001 0.000 0.209 89 L C 2.349 179.030 176.870 -0.314 0.000 1.094 89 L CA 1.040 55.758 54.840 -0.203 0.000 0.763 89 L CB -0.489 41.419 42.059 -0.252 0.000 0.908 89 L HN 0.209 nan 8.230 nan 0.000 0.437 90 Y N -0.252 119.918 120.300 -0.216 0.000 2.263 90 Y HA -0.100 4.449 4.550 -0.001 0.000 0.292 90 Y C 2.557 178.215 175.900 -0.403 0.000 1.130 90 Y CA 1.216 59.156 58.100 -0.267 0.000 1.179 90 Y CB -0.580 37.638 38.460 -0.403 0.000 0.998 90 Y HN 0.112 nan 8.280 nan 0.000 0.532 91 G N -0.374 108.110 108.800 -0.525 0.000 2.422 91 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.218 91 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.218 91 G C 1.573 176.112 174.900 -0.600 0.000 1.140 91 G CA 0.948 45.334 45.100 -1.190 0.000 0.775 91 G HN 0.344 nan 8.290 nan 0.000 0.545 92 L N -0.111 120.899 121.223 -0.354 0.000 2.044 92 L HA 0.166 4.505 4.340 -0.001 0.000 0.205 92 L C 2.524 179.271 176.870 -0.205 0.000 1.075 92 L CA 1.533 56.231 54.840 -0.236 0.000 0.747 92 L CB -0.185 41.767 42.059 -0.178 0.000 0.903 92 L HN 0.056 nan 8.230 nan 0.000 0.435 93 M N -1.495 117.968 119.600 -0.229 0.000 2.334 93 M HA 0.026 4.505 4.480 -0.001 0.000 0.266 93 M C 2.084 178.305 176.300 -0.132 0.000 1.082 93 M CA 1.090 56.273 55.300 -0.195 0.000 1.141 93 M CB -0.900 31.522 32.600 -0.297 0.000 1.380 93 M HN 0.233 nan 8.290 nan 0.000 0.440 94 L N 0.778 121.933 121.223 -0.115 0.000 2.056 94 L HA -0.001 4.338 4.340 -0.001 0.000 0.202 94 L C -0.617 176.234 176.870 -0.032 0.000 1.086 94 L CA 2.012 56.845 54.840 -0.012 0.000 0.758 94 L CB -2.021 40.116 42.059 0.130 0.000 0.912 94 L HN 0.111 nan 8.230 nan 0.000 0.446 95 P HA 0.014 nan 4.420 nan 0.000 0.249 95 P C 0.174 177.413 177.300 -0.102 0.000 1.229 95 P CA 0.489 63.537 63.100 -0.087 0.000 0.788 95 P CB 0.507 32.118 31.700 -0.149 0.000 1.072 96 S N -0.811 114.812 115.700 -0.128 0.000 3.783 96 S HA -0.105 4.364 4.470 -0.001 0.000 0.360 96 S C 0.715 175.253 174.600 -0.104 0.000 1.006 96 S CA 0.186 58.331 58.200 -0.092 0.000 1.115 96 S CB -2.094 61.085 63.200 -0.035 0.000 0.893 96 S HN 0.566 nan 8.310 nan 0.000 0.475 97 G N 1.790 110.482 108.800 -0.180 0.000 2.335 97 G HA2 0.240 4.199 3.960 -0.001 0.000 0.268 97 G HA3 0.240 4.199 3.960 -0.001 0.000 0.268 97 G C 0.781 175.648 174.900 -0.055 0.000 1.228 97 G CA -0.282 44.724 45.100 -0.156 0.000 0.968 97 G HN 0.589 nan 8.290 nan 0.000 0.459 98 N N 1.975 120.695 118.700 0.034 0.000 2.457 98 N HA -0.098 4.641 4.740 -0.001 0.000 0.180 98 N C 1.555 177.209 175.510 0.241 0.000 1.050 98 N CA 1.101 54.261 53.050 0.183 0.000 0.906 98 N CB 0.307 38.950 38.487 0.259 0.000 0.968 98 N HN 0.713 nan 8.380 nan 0.000 0.445 99 D N 0.810 121.301 120.400 0.152 0.000 2.149 99 D HA -0.036 4.603 4.640 -0.001 0.000 0.201 99 D C 1.723 177.981 176.300 -0.070 0.000 0.972 99 D CA 0.682 54.769 54.000 0.144 0.000 0.835 99 D CB -0.501 40.391 40.800 0.153 0.000 0.966 99 D HN 0.087 nan 8.370 nan 0.000 0.476 100 A N 1.263 124.025 122.820 -0.097 0.000 1.898 100 A HA 0.162 4.482 4.320 -0.001 0.000 0.216 100 A C 2.439 179.871 177.584 -0.253 0.000 1.181 100 A CA 2.163 54.094 52.037 -0.176 0.000 0.620 100 A CB -0.928 17.961 19.000 -0.185 0.000 0.819 100 A HN 0.322 nan 8.150 nan 0.000 0.442 101 A N -1.332 121.380 122.820 -0.179 0.000 1.908 101 A HA -0.155 4.164 4.320 -0.001 0.000 0.218 101 A C 2.171 179.398 177.584 -0.595 0.000 1.181 101 A CA 1.775 53.679 52.037 -0.222 0.000 0.627 101 A CB -0.850 18.190 19.000 0.067 0.000 0.818 101 A HN 0.612 nan 8.150 nan 0.000 0.445 102 Y N 0.597 120.417 120.300 -0.800 0.000 2.128 102 Y HA -0.149 4.400 4.550 -0.001 0.000 0.284 102 Y C 2.822 177.970 175.900 -1.253 0.000 1.154 102 Y CA 0.822 58.151 58.100 -1.284 0.000 1.149 102 Y CB -1.067 36.891 38.460 -0.838 0.000 0.976 102 Y HN 0.333 nan 8.280 nan 0.000 0.505 103 A N -0.086 122.042 122.820 -1.154 0.000 1.940 103 A HA -0.175 4.144 4.320 -0.001 0.000 0.219 103 A C 2.468 179.693 177.584 -0.599 0.000 1.176 103 A CA 1.816 53.161 52.037 -1.153 0.000 0.631 103 A CB -1.106 17.435 19.000 -0.764 0.000 0.814 103 A HN 0.507 nan 8.150 nan 0.000 0.446 104 L N -1.064 119.846 121.223 -0.522 0.000 2.072 104 L HA -0.135 4.204 4.340 -0.001 0.000 0.205 104 L C 3.097 179.598 176.870 -0.615 0.000 1.079 104 L CA 0.951 55.564 54.840 -0.378 0.000 0.752 104 L CB -0.508 41.377 42.059 -0.291 0.000 0.906 104 L HN 0.428 nan 8.230 nan 0.000 0.436 105 A N -0.227 121.968 122.820 -1.041 0.000 1.902 105 A HA -0.271 4.048 4.320 -0.001 0.000 0.217 105 A C 2.005 179.245 177.584 -0.573 0.000 1.181 105 A CA 2.043 53.268 52.037 -1.352 0.000 0.623 105 A CB -0.564 17.602 19.000 -1.390 0.000 0.818 105 A HN 0.412 nan 8.150 nan 0.000 0.443 106 D N -0.388 119.740 120.400 -0.453 0.000 2.117 106 D HA -0.164 4.475 4.640 -0.001 0.000 0.198 106 D C 1.928 178.103 176.300 -0.209 0.000 0.982 106 D CA 1.623 55.488 54.000 -0.224 0.000 0.828 106 D CB -0.066 40.624 40.800 -0.183 0.000 0.967 106 D HN 0.336 nan 8.370 nan 0.000 0.464 107 K N -0.739 119.474 120.400 -0.311 0.000 2.062 107 K HA -0.089 4.231 4.320 -0.001 0.000 0.205 107 K C 1.556 177.834 176.600 -0.537 0.000 1.051 107 K CA 1.312 57.336 56.287 -0.438 0.000 0.941 107 K CB -0.598 31.555 32.500 -0.577 0.000 0.719 107 K HN 0.274 nan 8.250 nan 0.000 0.440 108 Y N -0.181 120.097 120.300 -0.037 0.000 2.458 108 Y HA 0.352 4.901 4.550 -0.001 0.000 0.256 108 Y C 1.100 177.121 175.900 0.201 0.000 1.159 108 Y CA -0.301 57.860 58.100 0.102 0.000 1.261 108 Y CB 0.532 39.104 38.460 0.186 0.000 1.119 108 Y HN 0.074 nan 8.280 nan 0.000 0.524 109 G N -0.107 108.849 108.800 0.261 0.000 2.507 109 G HA2 0.282 4.242 3.960 -0.001 0.000 0.271 109 G HA3 0.282 4.242 3.960 -0.001 0.000 0.271 109 G C -0.572 174.399 174.900 0.119 0.000 1.189 109 G CA -0.403 44.845 45.100 0.247 0.000 0.859 109 G HN 0.090 nan 8.290 nan 0.000 0.542 110 S N -0.574 115.184 115.700 0.096 0.000 2.462 110 S HA 0.792 5.261 4.470 -0.001 0.000 0.294 110 S C 0.289 174.917 174.600 0.047 0.000 1.144 110 S CA 0.394 58.629 58.200 0.058 0.000 1.088 110 S CB 0.653 63.882 63.200 0.049 0.000 1.009 110 S HN 1.805 nan 8.310 nan 0.000 0.484 111 G N 2.181 111.000 108.800 0.031 0.000 2.350 111 G HA2 0.194 4.154 3.960 -0.001 0.000 0.304 111 G HA3 0.194 4.154 3.960 -0.001 0.000 0.304 111 G C -0.048 174.862 174.900 0.017 0.000 1.421 111 G CA -0.359 44.758 45.100 0.028 0.000 0.934 111 G HN 0.514 nan 8.290 nan 0.000 0.632 112 S N -0.707 115.003 115.700 0.016 0.000 2.548 112 S HA 0.319 4.789 4.470 -0.001 0.000 0.215 112 S C 1.099 175.705 174.600 0.009 0.000 0.976 112 S CA 1.153 59.359 58.200 0.009 0.000 0.908 112 S CB 0.081 63.286 63.200 0.009 0.000 0.781 112 S HN 1.381 nan 8.310 nan 0.000 0.519 113 T N -1.473 113.092 114.554 0.018 0.000 2.906 113 T HA 0.504 4.854 4.350 -0.001 0.000 0.295 113 T C 0.459 175.178 174.700 0.032 0.000 1.075 113 T CA -0.936 61.177 62.100 0.021 0.000 1.005 113 T CB 2.140 71.025 68.868 0.029 0.000 1.136 113 T HN -0.034 nan 8.240 nan 0.000 0.498 114 R N 0.564 121.086 120.500 0.036 0.000 2.081 114 R HA -0.046 4.293 4.340 -0.001 0.000 0.235 114 R C 2.387 178.751 176.300 0.108 0.000 1.131 114 R CA 1.772 57.910 56.100 0.063 0.000 0.960 114 R CB -0.963 29.375 30.300 0.062 0.000 0.856 114 R HN 0.803 nan 8.270 nan 0.000 0.436 115 A N 0.699 123.582 122.820 0.104 0.000 1.902 115 A HA -0.121 4.198 4.320 -0.001 0.000 0.217 115 A C 2.369 180.008 177.584 0.092 0.000 1.181 115 A CA 1.761 53.864 52.037 0.110 0.000 0.623 115 A CB -0.826 18.227 19.000 0.089 0.000 0.818 115 A HN 0.560 nan 8.150 nan 0.000 0.443 116 A N -0.323 122.540 122.820 0.071 0.000 1.898 116 A HA -0.129 4.190 4.320 -0.001 0.000 0.216 116 A C 2.240 179.869 177.584 0.074 0.000 1.181 116 A CA 1.394 53.469 52.037 0.064 0.000 0.620 116 A CB -0.451 18.577 19.000 0.047 0.000 0.819 116 A HN 0.536 nan 8.150 nan 0.000 0.442 117 R N -0.714 119.828 120.500 0.070 0.000 2.115 117 R HA -0.052 4.287 4.340 -0.001 0.000 0.230 117 R C 1.973 178.343 176.300 0.117 0.000 1.111 117 R CA 1.278 57.424 56.100 0.077 0.000 0.976 117 R CB -0.484 29.839 30.300 0.039 0.000 0.870 117 R HN 0.395 nan 8.270 nan 0.000 0.445 118 V N 1.116 121.100 119.914 0.117 0.000 2.358 118 V HA -0.214 3.905 4.120 -0.001 0.000 0.246 118 V C 2.015 178.233 176.094 0.206 0.000 1.047 118 V CA 1.635 64.029 62.300 0.158 0.000 1.035 118 V CB -0.260 31.669 31.823 0.177 0.000 0.658 118 V HN 0.115 nan 8.190 nan 0.000 0.452 119 K N 0.302 120.790 120.400 0.147 0.000 2.097 119 K HA -0.115 4.204 4.320 -0.001 0.000 0.206 119 K C 2.516 179.183 176.600 0.111 0.000 1.049 119 K CA 1.629 57.987 56.287 0.118 0.000 0.933 119 K CB -0.758 31.794 32.500 0.086 0.000 0.717 119 K HN 0.466 nan 8.250 nan 0.000 0.442 120 S N -0.504 115.264 115.700 0.113 0.000 2.368 120 S HA -0.128 4.341 4.470 -0.001 0.000 0.224 120 S C 1.933 176.590 174.600 0.095 0.000 1.029 120 S CA 0.811 59.065 58.200 0.089 0.000 0.988 120 S CB -0.465 62.786 63.200 0.085 0.000 0.838 120 S HN 0.321 nan 8.310 nan 0.000 0.462 121 F N 2.034 121.997 119.950 0.022 0.000 2.095 121 F HA 0.011 4.537 4.527 -0.001 0.000 0.298 121 F C 1.922 177.722 175.800 -0.001 0.000 1.104 121 F CA 1.747 59.753 58.000 0.010 0.000 1.232 121 F CB -0.369 38.631 39.000 -0.000 0.000 0.987 121 F HN 0.222 nan 8.300 nan 0.000 0.475 122 I N -0.072 120.597 120.570 0.165 0.000 2.264 122 I HA -0.259 3.911 4.170 -0.001 0.000 0.248 122 I C 2.683 178.766 176.117 -0.057 0.000 1.111 122 I CA 1.353 62.684 61.300 0.052 0.000 1.382 122 I CB -1.273 36.791 38.000 0.107 0.000 1.060 122 I HN 0.306 nan 8.210 nan 0.000 0.418 123 G N 0.680 109.461 108.800 -0.032 0.000 2.408 123 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.217 123 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.217 123 G C 1.742 176.582 174.900 -0.100 0.000 1.150 123 G CA 0.403 45.480 45.100 -0.038 0.000 0.776 123 G HN 0.308 nan 8.290 nan 0.000 0.542 124 K N -0.450 119.836 120.400 -0.190 0.000 2.147 124 K HA 0.062 4.381 4.320 -0.001 0.000 0.205 124 K C 2.605 179.019 176.600 -0.310 0.000 1.049 124 K CA 0.962 57.089 56.287 -0.267 0.000 0.936 124 K CB -0.189 32.064 32.500 -0.412 0.000 0.722 124 K HN 0.320 nan 8.250 nan 0.000 0.446 125 M N 0.613 119.986 119.600 -0.378 0.000 2.132 125 M HA -0.150 4.329 4.480 -0.001 0.000 0.263 125 M C 1.641 177.888 176.300 -0.089 0.000 1.065 125 M CA 1.262 56.340 55.300 -0.371 0.000 1.122 125 M CB -0.205 32.081 32.600 -0.524 0.000 1.365 125 M HN 0.107 nan 8.290 nan 0.000 0.411 126 N N -0.309 118.392 118.700 0.001 0.000 2.216 126 N HA -0.079 4.660 4.740 -0.001 0.000 0.183 126 N C 1.665 177.178 175.510 0.004 0.000 1.017 126 N CA 1.528 54.616 53.050 0.063 0.000 0.861 126 N CB -0.410 38.085 38.487 0.014 0.000 0.986 126 N HN 0.307 nan 8.380 nan 0.000 0.428 127 T N 1.336 115.865 114.554 -0.041 0.000 2.708 127 T HA -0.068 4.281 4.350 -0.001 0.000 0.266 127 T C 2.006 176.670 174.700 -0.060 0.000 1.037 127 T CA 1.365 63.435 62.100 -0.049 0.000 1.146 127 T CB -0.292 68.537 68.868 -0.065 0.000 0.865 127 T HN 0.318 nan 8.240 nan 0.000 0.435 128 A N 1.412 124.180 122.820 -0.087 0.000 1.908 128 A HA 0.053 4.372 4.320 -0.001 0.000 0.218 128 A C 2.616 180.164 177.584 -0.060 0.000 1.181 128 A CA 2.016 53.997 52.037 -0.094 0.000 0.627 128 A CB -1.097 17.819 19.000 -0.141 0.000 0.818 128 A HN 0.522 nan 8.150 nan 0.000 0.445 129 A N -1.270 121.543 122.820 -0.012 0.000 1.877 129 A HA -0.085 4.234 4.320 -0.001 0.000 0.216 129 A C 2.319 179.862 177.584 -0.067 0.000 1.186 129 A CA 2.286 54.319 52.037 -0.006 0.000 0.620 129 A CB -1.331 17.700 19.000 0.052 0.000 0.822 129 A HN 0.414 nan 8.150 nan 0.000 0.443 130 T N 0.862 115.382 114.554 -0.057 0.000 2.720 130 T HA -0.139 4.210 4.350 -0.001 0.000 0.268 130 T C 1.728 176.381 174.700 -0.078 0.000 1.037 130 T CA 1.618 63.675 62.100 -0.071 0.000 1.144 130 T CB -0.451 68.397 68.868 -0.035 0.000 0.864 130 T HN 0.501 nan 8.240 nan 0.000 0.444 131 N N 1.104 119.765 118.700 -0.065 0.000 2.443 131 N HA 0.044 4.783 4.740 -0.001 0.000 0.184 131 N C 1.404 176.871 175.510 -0.072 0.000 1.037 131 N CA 0.547 53.559 53.050 -0.062 0.000 0.896 131 N CB -0.319 38.132 38.487 -0.061 0.000 0.959 131 N HN 0.386 nan 8.380 nan 0.000 0.442 132 L N -0.730 120.440 121.223 -0.088 0.000 2.591 132 L HA 0.173 4.513 4.340 -0.001 0.000 0.228 132 L C 0.903 177.700 176.870 -0.121 0.000 1.133 132 L CA 0.057 54.840 54.840 -0.095 0.000 0.880 132 L CB -0.243 41.759 42.059 -0.095 0.000 1.033 132 L HN 0.173 nan 8.230 nan 0.000 0.450 133 G N 0.595 109.304 108.800 -0.151 0.000 2.176 133 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.252 133 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.252 133 G C -0.157 174.455 174.900 -0.480 0.000 1.024 133 G CA -0.263 44.702 45.100 -0.224 0.000 0.755 133 G HN 0.082 nan 8.290 nan 0.000 0.507 134 L N 0.172 121.138 121.223 -0.428 0.000 2.399 134 L HA 0.601 4.940 4.340 -0.001 0.000 0.266 134 L C 1.254 177.763 176.870 -0.602 0.000 1.114 134 L CA -0.413 54.161 54.840 -0.443 0.000 0.804 134 L CB 1.018 42.950 42.059 -0.211 0.000 1.146 134 L HN 0.315 nan 8.230 nan 0.000 0.451 135 H N 0.387 119.443 119.070 -0.024 0.000 3.440 135 H HA 0.280 4.835 4.556 -0.001 0.000 0.259 135 H C -0.054 175.288 175.328 0.023 0.000 1.120 135 H CA 0.026 56.070 56.048 -0.006 0.000 1.191 135 H CB 0.933 30.688 29.762 -0.012 0.000 1.537 135 H HN 0.511 nan 8.280 nan 0.000 0.547 136 N N 1.372 120.130 118.700 0.097 0.000 2.328 136 N HA 0.102 4.841 4.740 -0.001 0.000 0.247 136 N C -0.379 175.218 175.510 0.144 0.000 1.165 136 N CA 0.215 53.354 53.050 0.149 0.000 0.873 136 N CB 1.493 40.031 38.487 0.085 0.000 1.125 136 N HN 0.038 nan 8.380 nan 0.000 0.513 137 T N -0.134 114.389 114.554 -0.052 0.000 2.848 137 T HA 0.298 4.648 4.350 -0.001 0.000 0.285 137 T C -1.321 173.022 174.700 -0.595 0.000 0.995 137 T CA -0.339 61.539 62.100 -0.371 0.000 0.970 137 T CB 2.090 70.750 68.868 -0.347 0.000 0.976 137 T HN 0.205 nan 8.240 nan 0.000 0.441 138 H N 1.602 119.930 119.070 -1.237 0.000 2.947 138 H HA 0.584 5.140 4.556 -0.001 0.000 0.354 138 H C -1.889 172.807 175.328 -1.054 0.000 1.085 138 H CA -0.788 54.643 56.048 -1.027 0.000 1.253 138 H CB 0.660 29.864 29.762 -0.930 0.000 1.757 138 H HN 0.441 nan 8.280 nan 0.000 0.523 139 F N 2.870 122.270 119.950 -0.918 0.000 2.469 139 F HA 0.242 4.769 4.527 -0.001 0.000 0.332 139 F C 0.706 176.156 175.800 -0.583 0.000 1.103 139 F CA -0.680 56.977 58.000 -0.570 0.000 0.979 139 F CB 1.753 40.546 39.000 -0.345 0.000 1.137 139 F HN 0.645 nan 8.300 nan 0.000 0.463 140 D N -0.095 120.249 120.400 -0.094 0.000 2.474 140 D HA 0.129 4.768 4.640 -0.001 0.000 0.213 140 D C -0.200 176.078 176.300 -0.037 0.000 1.120 140 D CA 0.440 54.420 54.000 -0.032 0.000 0.836 140 D CB 0.623 41.442 40.800 0.031 0.000 1.019 140 D HN 0.422 nan 8.370 nan 0.000 0.507 141 S N -1.256 114.420 115.700 -0.041 0.000 2.638 141 S HA 0.351 4.820 4.470 -0.001 0.000 0.274 141 S C 0.144 174.677 174.600 -0.112 0.000 1.157 141 S CA -0.897 57.193 58.200 -0.183 0.000 0.826 141 S CB 0.233 63.270 63.200 -0.271 0.000 1.139 141 S HN 0.052 nan 8.310 nan 0.000 0.474 142 F N -0.089 119.849 119.950 -0.019 0.000 2.727 142 F HA 0.432 4.959 4.527 -0.001 0.000 0.302 142 F C 0.900 176.669 175.800 -0.053 0.000 1.097 142 F CA 0.050 58.043 58.000 -0.011 0.000 1.330 142 F CB -0.057 38.899 39.000 -0.072 0.000 1.084 142 F HN 0.563 nan 8.300 nan 0.000 0.578 143 D N -1.246 119.085 120.400 -0.115 0.000 2.514 143 D HA 0.239 4.878 4.640 -0.001 0.000 0.225 143 D C 1.659 177.946 176.300 -0.022 0.000 1.159 143 D CA 0.423 54.432 54.000 0.014 0.000 0.823 143 D CB 0.201 41.041 40.800 0.067 0.000 1.097 143 D HN 0.272 nan 8.370 nan 0.000 0.519 144 G N 0.681 109.448 108.800 -0.055 0.000 2.141 144 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.231 144 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.231 144 G C 0.149 175.024 174.900 -0.041 0.000 0.984 144 G CA 0.213 45.307 45.100 -0.010 0.000 0.660 144 G HN 0.396 nan 8.290 nan 0.000 0.525 150 N N 0.893 119.665 118.700 0.120 0.000 2.696 150 N HA 0.611 5.351 4.740 -0.001 0.000 0.246 150 N C -0.929 174.566 175.510 -0.024 0.000 1.057 150 N CA -0.346 52.672 53.050 -0.054 0.000 0.867 150 N CB 0.430 38.920 38.487 0.004 0.000 1.141 150 N HN 0.486 nan 8.380 nan 0.000 0.517 151 Y N -0.409 119.819 120.300 -0.121 0.000 2.638 151 Y HA 0.859 5.409 4.550 -0.001 0.000 0.339 151 Y C -0.179 175.607 175.900 -0.190 0.000 1.084 151 Y CA -1.059 56.972 58.100 -0.113 0.000 1.068 151 Y CB 1.282 39.701 38.460 -0.069 0.000 1.294 151 Y HN 0.144 nan 8.280 nan 0.000 0.480 152 S N -0.447 115.315 115.700 0.103 0.000 2.755 152 S HA 0.760 5.229 4.470 -0.001 0.000 0.286 152 S C -1.382 173.256 174.600 0.064 0.000 1.207 152 S CA -0.143 58.065 58.200 0.012 0.000 0.892 152 S CB 1.070 64.219 63.200 -0.084 0.000 1.240 152 S HN 1.429 nan 8.310 nan 0.000 0.525 153 T N -0.609 113.952 114.554 0.011 0.000 2.883 153 T HA 0.642 4.991 4.350 -0.001 0.000 0.296 153 T C -2.619 172.071 174.700 -0.017 0.000 1.117 153 T CA -1.586 60.515 62.100 0.002 0.000 1.006 153 T CB 1.255 70.109 68.868 -0.023 0.000 1.191 153 T HN 0.264 nan 8.240 nan 0.000 0.508 154 P HA -0.054 nan 4.420 nan 0.000 0.216 154 P C 1.579 178.841 177.300 -0.062 0.000 1.150 154 P CA 0.862 63.988 63.100 0.043 0.000 0.837 154 P CB 0.139 31.924 31.700 0.143 0.000 0.786 155 R N -0.206 120.132 120.500 -0.270 0.000 2.062 155 R HA -0.125 4.215 4.340 -0.001 0.000 0.229 155 R C 1.717 177.810 176.300 -0.345 0.000 1.128 155 R CA 1.775 57.475 56.100 -0.667 0.000 0.960 155 R CB -0.712 29.145 30.300 -0.740 0.000 0.855 155 R HN 0.037 nan 8.270 nan 0.000 0.432 156 D N 0.577 120.856 120.400 -0.201 0.000 2.104 156 D HA -0.173 4.467 4.640 -0.001 0.000 0.194 156 D C 1.761 178.007 176.300 -0.090 0.000 0.994 156 D CA 0.841 54.763 54.000 -0.131 0.000 0.830 156 D CB -0.158 40.584 40.800 -0.096 0.000 0.959 156 D HN 0.099 nan 8.370 nan 0.000 0.452 157 L N 0.647 121.833 121.223 -0.061 0.000 2.083 157 L HA -0.100 4.239 4.340 -0.001 0.000 0.209 157 L C 2.244 179.090 176.870 -0.039 0.000 1.083 157 L CA 1.626 56.453 54.840 -0.022 0.000 0.752 157 L CB -1.096 40.965 42.059 0.003 0.000 0.899 157 L HN 0.030 nan 8.230 nan 0.000 0.433 158 T N -0.785 113.740 114.554 -0.048 0.000 2.788 158 T HA -0.173 4.176 4.350 -0.001 0.000 0.268 158 T C 1.889 176.566 174.700 -0.038 0.000 1.044 158 T CA 1.243 63.328 62.100 -0.024 0.000 1.139 158 T CB -0.011 68.931 68.868 0.124 0.000 0.867 158 T HN 0.334 nan 8.240 nan 0.000 0.454 159 K N 0.543 120.905 120.400 -0.064 0.000 2.097 159 K HA 0.078 4.397 4.320 -0.001 0.000 0.205 159 K C 2.204 178.754 176.600 -0.084 0.000 1.050 159 K CA 0.944 57.190 56.287 -0.068 0.000 0.938 159 K CB -0.277 32.170 32.500 -0.088 0.000 0.718 159 K HN 0.331 nan 8.250 nan 0.000 0.442 160 I N 1.190 121.713 120.570 -0.080 0.000 2.179 160 I HA -0.276 3.893 4.170 -0.001 0.000 0.242 160 I C 2.528 178.555 176.117 -0.149 0.000 1.088 160 I CA 1.130 62.375 61.300 -0.092 0.000 1.357 160 I CB -0.340 37.639 38.000 -0.035 0.000 1.051 160 I HN 0.130 nan 8.210 nan 0.000 0.409 161 A N -0.441 122.306 122.820 -0.123 0.000 1.933 161 A HA -0.234 4.085 4.320 -0.001 0.000 0.218 161 A C 2.476 179.942 177.584 -0.196 0.000 1.175 161 A CA 2.147 54.088 52.037 -0.160 0.000 0.628 161 A CB -0.807 18.152 19.000 -0.069 0.000 0.814 161 A HN 0.394 nan 8.150 nan 0.000 0.444 162 S N -0.589 115.035 115.700 -0.127 0.000 2.356 162 S HA -0.168 4.301 4.470 -0.001 0.000 0.223 162 S C 2.375 176.889 174.600 -0.142 0.000 1.032 162 S CA 2.022 60.161 58.200 -0.102 0.000 1.005 162 S CB -0.472 62.693 63.200 -0.058 0.000 0.867 162 S HN 0.677 nan 8.310 nan 0.000 0.449 163 S N 0.717 116.321 115.700 -0.160 0.000 2.368 163 S HA -0.025 4.445 4.470 -0.001 0.000 0.225 163 S C 2.060 176.503 174.600 -0.261 0.000 1.030 163 S CA 1.494 59.592 58.200 -0.171 0.000 0.999 163 S CB -0.756 62.353 63.200 -0.151 0.000 0.844 163 S HN 0.674 nan 8.310 nan 0.000 0.459 164 A N 1.561 124.125 122.820 -0.426 0.000 1.969 164 A HA 0.080 4.399 4.320 -0.001 0.000 0.218 164 A C 2.139 179.269 177.584 -0.757 0.000 1.169 164 A CA 1.397 52.969 52.037 -0.775 0.000 0.635 164 A CB -0.525 17.649 19.000 -1.377 0.000 0.810 164 A HN 0.562 nan 8.150 nan 0.000 0.445 165 M N -0.226 119.090 119.600 -0.473 0.000 2.632 165 M HA -0.030 4.450 4.480 -0.001 0.000 0.256 165 M C 1.359 177.627 176.300 -0.052 0.000 1.080 165 M CA 1.013 56.236 55.300 -0.128 0.000 1.084 165 M CB -0.903 31.680 32.600 -0.029 0.000 1.439 165 M HN 0.406 nan 8.290 nan 0.000 0.509 166 K N 0.018 120.354 120.400 -0.106 0.000 2.366 166 K HA -0.007 4.312 4.320 -0.001 0.000 0.198 166 K C 0.938 177.522 176.600 -0.028 0.000 1.044 166 K CA 0.136 56.390 56.287 -0.056 0.000 0.973 166 K CB 0.072 32.529 32.500 -0.073 0.000 0.767 166 K HN 0.256 nan 8.250 nan 0.000 0.475 167 N N 0.801 119.485 118.700 -0.027 0.000 2.419 167 N HA -0.009 4.730 4.740 -0.001 0.000 0.264 167 N C 0.528 176.085 175.510 0.078 0.000 1.031 167 N CA 0.021 53.083 53.050 0.020 0.000 0.951 167 N CB 1.466 39.966 38.487 0.022 0.000 1.101 167 N HN -0.018 nan 8.380 nan 0.000 0.488 168 S N 2.537 118.269 115.700 0.054 0.000 2.383 168 S HA -0.155 4.314 4.470 -0.001 0.000 0.229 168 S C 1.666 176.302 174.600 0.060 0.000 1.030 168 S CA 1.504 59.740 58.200 0.059 0.000 1.002 168 S CB -0.484 62.741 63.200 0.042 0.000 0.829 168 S HN 0.652 nan 8.310 nan 0.000 0.467 169 T N 1.762 116.345 114.554 0.048 0.000 2.746 169 T HA 0.003 4.352 4.350 -0.001 0.000 0.267 169 T C 1.298 175.985 174.700 -0.022 0.000 1.039 169 T CA 1.337 63.442 62.100 0.009 0.000 1.142 169 T CB -0.570 68.295 68.868 -0.005 0.000 0.866 169 T HN 0.444 nan 8.240 nan 0.000 0.444 170 F N 2.200 122.095 119.950 -0.091 0.000 2.095 170 F HA -0.126 4.400 4.527 -0.001 0.000 0.298 170 F C 2.537 178.289 175.800 -0.081 0.000 1.104 170 F CA 1.358 59.295 58.000 -0.104 0.000 1.232 170 F CB -0.090 38.860 39.000 -0.083 0.000 0.987 170 F HN -0.079 nan 8.300 nan 0.000 0.475 171 R N -0.520 120.103 120.500 0.205 0.000 2.091 171 R HA -0.154 4.186 4.340 -0.001 0.000 0.238 171 R C 2.118 178.425 176.300 0.012 0.000 1.136 171 R CA 1.950 58.127 56.100 0.129 0.000 0.959 171 R CB -1.083 29.294 30.300 0.129 0.000 0.856 171 R HN 0.301 nan 8.270 nan 0.000 0.437 172 T N 0.905 115.455 114.554 -0.005 0.000 2.674 172 T HA -0.115 4.234 4.350 -0.001 0.000 0.265 172 T C 2.053 176.727 174.700 -0.044 0.000 1.039 172 T CA 1.515 63.620 62.100 0.008 0.000 1.150 172 T CB -0.235 68.657 68.868 0.040 0.000 0.864 172 T HN -0.010 nan 8.240 nan 0.000 0.427 173 V N 2.224 121.989 119.914 -0.249 0.000 2.233 173 V HA -0.188 3.932 4.120 -0.001 0.000 0.247 173 V C 2.844 178.770 176.094 -0.279 0.000 1.050 173 V CA 2.101 64.118 62.300 -0.471 0.000 1.010 173 V CB -1.109 30.229 31.823 -0.809 0.000 0.637 173 V HN 0.564 nan 8.190 nan 0.000 0.444 174 V N 0.543 120.243 119.914 -0.356 0.000 2.867 174 V HA -0.181 3.938 4.120 -0.001 0.000 0.260 174 V C 1.973 178.035 176.094 -0.054 0.000 1.099 174 V CA 2.192 64.350 62.300 -0.237 0.000 1.122 174 V CB -1.192 30.449 31.823 -0.304 0.000 0.708 174 V HN 0.811 nan 8.190 nan 0.000 0.490 175 K N 0.187 120.582 120.400 -0.007 0.000 2.374 175 K HA 0.205 4.524 4.320 -0.001 0.000 0.196 175 K C 0.428 177.078 176.600 0.083 0.000 1.023 175 K CA 0.134 56.453 56.287 0.054 0.000 1.103 175 K CB -0.056 32.485 32.500 0.067 0.000 0.848 175 K HN 0.395 nan 8.250 nan 0.000 0.528 176 T N 2.303 116.920 114.554 0.105 0.000 2.761 176 T HA 0.151 4.500 4.350 -0.001 0.000 0.296 176 T C 0.507 175.300 174.700 0.156 0.000 0.934 176 T CA -0.343 61.858 62.100 0.169 0.000 1.091 176 T CB 1.529 70.582 68.868 0.309 0.000 0.896 176 T HN 0.187 nan 8.240 nan 0.000 0.515 177 K N 1.650 122.132 120.400 0.137 0.000 2.137 177 K HA 0.277 4.596 4.320 -0.001 0.000 0.202 177 K C 0.838 177.527 176.600 0.150 0.000 1.052 177 K CA 0.386 56.747 56.287 0.124 0.000 0.961 177 K CB 0.322 32.880 32.500 0.096 0.000 0.741 177 K HN 0.633 nan 8.250 nan 0.000 0.452 178 A N 0.479 123.396 122.820 0.162 0.000 2.486 178 A HA 0.579 4.899 4.320 -0.001 0.000 0.300 178 A C -2.032 175.682 177.584 0.216 0.000 1.048 178 A CA -0.549 51.593 52.037 0.175 0.000 0.696 178 A CB 1.082 20.141 19.000 0.099 0.000 1.278 178 A HN 0.185 nan 8.150 nan 0.000 0.405 179 Y N 0.646 120.985 120.300 0.065 0.000 2.441 179 Y HA 0.576 5.125 4.550 -0.001 0.000 0.334 179 Y C -0.702 175.106 175.900 -0.154 0.000 1.061 179 Y CA -0.136 57.928 58.100 -0.059 0.000 1.032 179 Y CB 2.222 40.643 38.460 -0.066 0.000 1.266 179 Y HN 0.609 nan 8.280 nan 0.000 0.441 180 T N 5.563 119.648 114.554 -0.782 0.000 2.772 180 T HA 0.711 5.060 4.350 -0.001 0.000 0.288 180 T C -0.410 173.724 174.700 -0.944 0.000 0.994 180 T CA -0.438 61.236 62.100 -0.710 0.000 0.951 180 T CB 0.833 69.431 68.868 -0.451 0.000 0.933 180 T HN 0.780 nan 8.240 nan 0.000 0.447 181 A N 3.555 125.855 122.820 -0.868 0.000 2.366 181 A HA 0.618 4.937 4.320 -0.001 0.000 0.272 181 A C 0.112 177.481 177.584 -0.358 0.000 1.135 181 A CA -0.540 51.157 52.037 -0.567 0.000 0.804 181 A CB 0.290 18.935 19.000 -0.592 0.000 1.064 181 A HN 0.659 nan 8.150 nan 0.000 0.499 182 K N 2.125 122.390 120.400 -0.225 0.000 2.404 182 K HA 0.388 4.707 4.320 -0.001 0.000 0.257 182 K C 0.129 176.688 176.600 -0.069 0.000 1.026 182 K CA -0.082 56.118 56.287 -0.146 0.000 0.951 182 K CB 1.104 33.524 32.500 -0.133 0.000 1.203 182 K HN 0.831 nan 8.250 nan 0.000 0.446 183 T N -1.734 112.790 114.554 -0.050 0.000 2.912 183 T HA 0.507 4.856 4.350 -0.001 0.000 0.280 183 T C -0.010 174.688 174.700 -0.002 0.000 0.989 183 T CA -0.884 61.215 62.100 -0.001 0.000 0.995 183 T CB 1.211 70.094 68.868 0.025 0.000 1.077 183 T HN 0.034 nan 8.240 nan 0.000 0.531 184 V N 1.887 121.808 119.914 0.012 0.000 2.350 184 V HA 0.336 4.455 4.120 -0.001 0.000 0.276 184 V C 0.993 177.092 176.094 0.008 0.000 1.028 184 V CA -0.647 61.656 62.300 0.006 0.000 0.860 184 V CB 1.062 32.891 31.823 0.009 0.000 0.990 184 V HN 1.139 nan 8.190 nan 0.000 0.453 185 T N 3.682 118.236 114.554 0.002 0.000 2.795 185 T HA 0.039 4.388 4.350 -0.001 0.000 0.314 185 T C 1.336 176.037 174.700 0.001 0.000 1.069 185 T CA 0.048 62.150 62.100 0.002 0.000 1.071 185 T CB 0.587 69.453 68.868 -0.004 0.000 0.988 185 T HN 0.875 nan 8.240 nan 0.000 0.543 186 K N 1.113 121.513 120.400 -0.000 0.000 2.211 186 K HA -0.101 4.218 4.320 -0.001 0.000 0.204 186 K C 1.791 178.387 176.600 -0.006 0.000 1.047 186 K CA 2.092 58.376 56.287 -0.005 0.000 0.935 186 K CB -0.458 32.038 32.500 -0.007 0.000 0.728 186 K HN 0.658 nan 8.250 nan 0.000 0.452 187 T N -3.894 110.657 114.554 -0.005 0.000 3.186 187 T HA 0.343 4.692 4.350 -0.001 0.000 0.257 187 T C 1.151 175.848 174.700 -0.006 0.000 1.029 187 T CA 0.077 62.173 62.100 -0.006 0.000 0.916 187 T CB 0.196 69.060 68.868 -0.006 0.000 1.041 187 T HN 0.374 nan 8.240 nan 0.000 0.562 188 G N 0.709 109.506 108.800 -0.005 0.000 2.176 188 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.253 188 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.253 188 G C 0.248 175.144 174.900 -0.007 0.000 0.979 188 G CA 0.133 45.230 45.100 -0.005 0.000 0.641 188 G HN 0.796 nan 8.290 nan 0.000 0.530 189 S N -0.110 115.585 115.700 -0.008 0.000 2.603 189 S HA 0.636 5.106 4.470 -0.001 0.000 0.268 189 S C 0.481 175.073 174.600 -0.014 0.000 1.317 189 S CA -0.520 57.673 58.200 -0.011 0.000 1.012 189 S CB 0.284 63.477 63.200 -0.012 0.000 0.926 189 S HN 0.292 nan 8.310 nan 0.000 0.539 190 I N 3.375 123.933 120.570 -0.020 0.000 2.331 190 I HA 0.405 4.574 4.170 -0.001 0.000 0.292 190 I C 0.591 176.687 176.117 -0.034 0.000 0.998 190 I CA -0.152 61.132 61.300 -0.027 0.000 1.267 190 I CB 1.053 39.034 38.000 -0.032 0.000 1.386 190 I HN 0.597 nan 8.210 nan 0.000 0.476 191 R N 4.057 124.534 120.500 -0.038 0.000 2.514 191 R HA 0.529 4.869 4.340 -0.001 0.000 0.301 191 R C -0.905 175.348 176.300 -0.078 0.000 0.962 191 R CA -0.383 55.689 56.100 -0.047 0.000 0.882 191 R CB 1.244 31.526 30.300 -0.030 0.000 1.143 191 R HN 0.596 nan 8.270 nan 0.000 0.452 192 T N 5.946 120.446 114.554 -0.090 0.000 2.781 192 T HA 0.280 4.629 4.350 -0.001 0.000 0.305 192 T C 0.459 175.072 174.700 -0.145 0.000 1.001 192 T CA -0.295 61.725 62.100 -0.133 0.000 0.950 192 T CB 0.512 69.308 68.868 -0.121 0.000 0.955 192 T HN 0.446 nan 8.240 nan 0.000 0.471 193 M N 2.156 121.635 119.600 -0.202 0.000 2.198 193 M HA 0.197 4.677 4.480 -0.001 0.000 0.315 193 M C 0.491 176.650 176.300 -0.233 0.000 1.134 193 M CA -0.470 54.706 55.300 -0.206 0.000 1.171 193 M CB 0.422 32.848 32.600 -0.289 0.000 1.413 193 M HN 0.451 nan 8.290 nan 0.000 0.467 194 D N 1.451 121.749 120.400 -0.170 0.000 2.399 194 D HA 0.053 4.692 4.640 -0.001 0.000 0.241 194 D C -0.227 175.950 176.300 -0.205 0.000 1.133 194 D CA 0.378 54.295 54.000 -0.139 0.000 0.890 194 D CB 0.481 41.230 40.800 -0.084 0.000 1.201 194 D HN 0.492 nan 8.370 nan 0.000 0.432 195 T N 1.824 116.292 114.554 -0.144 0.000 2.928 195 T HA -0.017 4.333 4.350 -0.001 0.000 0.305 195 T C 0.121 174.863 174.700 0.070 0.000 1.035 195 T CA -0.128 61.898 62.100 -0.123 0.000 1.145 195 T CB 0.345 69.178 68.868 -0.059 0.000 0.963 195 T HN 0.172 nan 8.240 nan 0.000 0.545 196 W N 2.977 124.336 121.300 0.099 0.000 2.351 196 W HA 0.509 5.168 4.660 -0.001 0.000 0.311 196 W C 0.345 176.940 176.519 0.126 0.000 1.168 196 W CA -0.950 56.479 57.345 0.141 0.000 1.200 196 W CB 0.390 29.972 29.460 0.204 0.000 1.221 196 W HN 0.388 nan 8.180 nan 0.000 0.519 197 K N 2.525 123.124 120.400 0.331 0.000 2.221 197 K HA 0.204 4.523 4.320 -0.001 0.000 0.258 197 K C 0.066 176.772 176.600 0.176 0.000 0.944 197 K CA -0.682 55.734 56.287 0.214 0.000 0.823 197 K CB 0.881 33.473 32.500 0.155 0.000 1.113 197 K HN 0.206 nan 8.250 nan 0.000 0.431 198 N N 0.985 119.775 118.700 0.150 0.000 2.483 198 N HA -0.042 4.697 4.740 -0.001 0.000 0.264 198 N C 0.311 175.874 175.510 0.089 0.000 1.197 198 N CA 0.405 53.520 53.050 0.108 0.000 0.927 198 N CB 1.101 39.648 38.487 0.099 0.000 1.065 198 N HN 0.699 nan 8.380 nan 0.000 0.461 199 T N -0.272 114.325 114.554 0.072 0.000 3.118 199 T HA -0.064 4.286 4.350 -0.001 0.000 0.260 199 T C 0.743 175.486 174.700 0.072 0.000 1.139 199 T CA 0.072 62.215 62.100 0.071 0.000 1.085 199 T CB -0.166 68.741 68.868 0.065 0.000 0.934 199 T HN 0.365 nan 8.240 nan 0.000 0.518 200 N N 1.758 120.501 118.700 0.071 0.000 2.415 200 N HA 0.325 5.065 4.740 -0.001 0.000 0.250 200 N C 1.286 176.842 175.510 0.076 0.000 1.127 200 N CA -0.238 52.857 53.050 0.076 0.000 0.945 200 N CB 0.634 39.169 38.487 0.080 0.000 1.196 200 N HN 0.281 nan 8.380 nan 0.000 0.499 201 G N 2.846 111.687 108.800 0.067 0.000 2.559 201 G HA2 -0.126 3.833 3.960 -0.001 0.000 0.216 201 G HA3 -0.126 3.833 3.960 -0.001 0.000 0.216 201 G C 1.334 176.278 174.900 0.073 0.000 1.126 201 G CA 0.293 45.430 45.100 0.063 0.000 0.778 201 G HN 0.618 nan 8.290 nan 0.000 0.543 202 L N -0.036 121.235 121.223 0.081 0.000 2.201 202 L HA 0.044 4.384 4.340 -0.001 0.000 0.212 202 L C 2.664 179.620 176.870 0.143 0.000 1.105 202 L CA 0.293 55.200 54.840 0.111 0.000 0.775 202 L CB -0.285 41.822 42.059 0.082 0.000 0.913 202 L HN 0.193 nan 8.230 nan 0.000 0.440 203 L N -0.363 120.930 121.223 0.116 0.000 2.261 203 L HA -0.193 4.146 4.340 -0.001 0.000 0.216 203 L C 2.420 179.347 176.870 0.096 0.000 1.114 203 L CA 1.617 56.524 54.840 0.111 0.000 0.777 203 L CB -0.464 41.653 42.059 0.096 0.000 0.910 203 L HN 0.454 nan 8.230 nan 0.000 0.440 204 S N -2.935 112.817 115.700 0.086 0.000 2.524 204 S HA 0.001 4.470 4.470 -0.001 0.000 0.222 204 S C 1.846 176.483 174.600 0.061 0.000 1.040 204 S CA 0.207 58.447 58.200 0.066 0.000 0.915 204 S CB 0.340 63.573 63.200 0.055 0.000 0.831 204 S HN 0.400 nan 8.310 nan 0.000 0.492 205 S N -0.145 115.605 115.700 0.083 0.000 2.456 205 S HA 0.242 4.711 4.470 -0.001 0.000 0.224 205 S C 0.209 174.874 174.600 0.108 0.000 1.035 205 S CA -0.259 57.989 58.200 0.081 0.000 0.940 205 S CB -0.619 62.630 63.200 0.083 0.000 0.799 205 S HN 0.497 nan 8.310 nan 0.000 0.508 206 Y N 3.313 123.623 120.300 0.017 0.000 2.385 206 Y HA 0.559 5.109 4.550 -0.001 0.000 0.341 206 Y C 0.289 176.204 175.900 0.025 0.000 0.965 206 Y CA -1.107 57.005 58.100 0.021 0.000 1.180 206 Y CB 1.166 39.645 38.460 0.031 0.000 1.139 206 Y HN 0.245 nan 8.280 nan 0.000 0.502 207 S N 4.547 120.039 115.700 -0.348 0.000 2.546 207 S HA 0.338 4.807 4.470 -0.001 0.000 0.290 207 S C 1.188 175.686 174.600 -0.170 0.000 1.262 207 S CA 1.127 59.187 58.200 -0.234 0.000 1.083 207 S CB -0.418 62.615 63.200 -0.278 0.000 0.859 207 S HN 1.498 nan 8.310 nan 0.000 0.495 208 G N 3.001 111.800 108.800 -0.001 0.000 2.213 208 G HA2 -0.120 3.839 3.960 -0.001 0.000 0.236 208 G HA3 -0.120 3.839 3.960 -0.001 0.000 0.236 208 G C 0.332 175.364 174.900 0.220 0.000 0.991 208 G CA -0.032 45.116 45.100 0.080 0.000 0.629 208 G HN 1.649 nan 8.290 nan 0.000 0.517 209 A N 0.519 123.518 122.820 0.298 0.000 2.546 209 A HA 0.555 4.875 4.320 -0.001 0.000 0.243 209 A C 1.328 179.025 177.584 0.189 0.000 1.063 209 A CA 0.998 53.209 52.037 0.291 0.000 0.757 209 A CB -0.204 18.967 19.000 0.285 0.000 0.991 209 A HN 1.555 nan 8.150 nan 0.000 0.503 210 I N -0.401 120.275 120.570 0.177 0.000 4.338 210 I HA 0.609 4.779 4.170 -0.001 0.000 0.329 210 I C 0.516 176.706 176.117 0.122 0.000 1.378 210 I CA 0.165 61.547 61.300 0.137 0.000 1.170 210 I CB 0.196 38.276 38.000 0.133 0.000 1.206 210 I HN 0.789 nan 8.210 nan 0.000 0.432 211 G N 0.512 109.392 108.800 0.134 0.000 2.325 211 G HA2 0.390 4.349 3.960 -0.001 0.000 0.295 211 G HA3 0.390 4.349 3.960 -0.001 0.000 0.295 211 G C -0.574 174.411 174.900 0.142 0.000 1.274 211 G CA 0.158 45.329 45.100 0.119 0.000 0.857 211 G HN -0.231 nan 8.290 nan 0.000 0.499 212 V N -0.670 119.322 119.914 0.130 0.000 3.102 212 V HA 0.551 4.671 4.120 -0.001 0.000 0.225 212 V C 0.259 176.399 176.094 0.077 0.000 1.301 212 V CA 0.911 63.282 62.300 0.119 0.000 1.308 212 V CB 0.860 32.778 31.823 0.158 0.000 1.129 212 V HN 0.609 nan 8.190 nan 0.000 0.502 213 K N 1.428 121.882 120.400 0.090 0.000 2.579 213 K HA 0.322 4.641 4.320 -0.001 0.000 0.257 213 K C -0.837 175.813 176.600 0.084 0.000 0.950 213 K CA 0.018 56.345 56.287 0.067 0.000 0.862 213 K CB 2.262 34.799 32.500 0.062 0.000 1.317 213 K HN 0.474 nan 8.250 nan 0.000 0.436 214 T N -0.361 114.240 114.554 0.078 0.000 2.828 214 T HA 0.731 5.080 4.350 -0.001 0.000 0.290 214 T C 0.544 175.291 174.700 0.078 0.000 1.019 214 T CA -0.397 61.759 62.100 0.093 0.000 1.031 214 T CB 1.567 70.491 68.868 0.093 0.000 1.001 214 T HN 0.599 nan 8.240 nan 0.000 0.531 215 G N -0.338 108.514 108.800 0.087 0.000 2.698 215 G HA2 0.626 4.585 3.960 -0.001 0.000 0.293 215 G HA3 0.626 4.585 3.960 -0.001 0.000 0.293 215 G C -1.010 173.910 174.900 0.034 0.000 1.437 215 G CA -0.393 44.740 45.100 0.056 0.000 0.852 215 G HN 1.488 nan 8.290 nan 0.000 0.499 216 S N -1.090 114.596 115.700 -0.024 0.000 2.595 216 S HA 0.937 5.406 4.470 -0.001 0.000 0.270 216 S C -0.406 174.117 174.600 -0.129 0.000 1.145 216 S CA 0.056 58.175 58.200 -0.135 0.000 0.825 216 S CB 1.607 64.684 63.200 -0.204 0.000 1.107 216 S HN 2.505 nan 8.310 nan 0.000 0.461 217 G N 0.360 109.046 108.800 -0.190 0.000 2.489 217 G HA2 0.586 4.545 3.960 -0.001 0.000 0.291 217 G HA3 0.586 4.545 3.960 -0.001 0.000 0.291 217 G C -2.817 171.999 174.900 -0.140 0.000 1.487 217 G CA -0.630 44.393 45.100 -0.127 0.000 0.795 217 G HN 0.526 nan 8.290 nan 0.000 0.513 218 P HA -0.083 nan 4.420 nan 0.000 0.216 218 P C 0.894 178.156 177.300 -0.062 0.000 1.150 218 P CA 1.420 64.475 63.100 -0.075 0.000 0.837 218 P CB 0.435 32.105 31.700 -0.050 0.000 0.786 219 E N -0.718 119.452 120.200 -0.050 0.000 2.251 219 E HA 0.138 4.487 4.350 -0.001 0.000 0.194 219 E C 2.130 178.711 176.600 -0.032 0.000 0.964 219 E CA 0.686 57.067 56.400 -0.031 0.000 0.868 219 E CB -0.657 29.034 29.700 -0.015 0.000 0.828 219 E HN 0.168 nan 8.360 nan 0.000 0.481 220 A N 1.214 124.007 122.820 -0.044 0.000 2.014 220 A HA -0.068 4.251 4.320 -0.001 0.000 0.218 220 A C 1.094 178.641 177.584 -0.062 0.000 1.163 220 A CA 1.377 53.393 52.037 -0.035 0.000 0.652 220 A CB -0.148 18.834 19.000 -0.029 0.000 0.808 220 A HN 0.151 nan 8.150 nan 0.000 0.449 221 K N -3.359 116.955 120.400 -0.143 0.000 1.968 221 K HA -0.236 4.083 4.320 -0.001 0.000 0.393 221 K C -1.004 175.362 176.600 -0.390 0.000 1.775 221 K CA 1.839 57.981 56.287 -0.243 0.000 0.654 221 K CB -1.342 31.136 32.500 -0.036 0.000 1.066 221 K HN 0.334 nan 8.250 nan 0.000 0.701 222 Y N 0.368 120.688 120.300 0.034 0.000 2.353 222 Y HA 0.423 4.972 4.550 -0.002 0.000 0.340 222 Y C 0.047 175.978 175.900 0.050 0.000 0.972 222 Y CA -0.630 57.492 58.100 0.038 0.000 1.157 222 Y CB 1.144 39.623 38.460 0.032 0.000 1.157 222 Y HN 0.381 nan 8.280 nan 0.000 0.495 223 C N 4.294 123.686 119.300 0.155 0.000 2.667 223 C HA 0.765 5.225 4.460 -0.001 0.000 0.323 223 C C -0.513 174.569 174.990 0.153 0.000 1.214 223 C CA -1.282 57.819 59.018 0.137 0.000 1.721 223 C CB 1.789 29.583 27.740 0.091 0.000 2.275 223 C HN 0.828 nan 8.230 nan 0.000 0.491 224 L N 1.559 122.886 121.223 0.172 0.000 2.588 224 L HA 0.522 4.861 4.340 -0.001 0.000 0.263 224 L C -1.503 175.504 176.870 0.228 0.000 0.935 224 L CA -0.227 54.736 54.840 0.205 0.000 0.891 224 L CB 1.809 44.009 42.059 0.235 0.000 1.318 224 L HN 0.526 nan 8.230 nan 0.000 0.409 225 V N 5.154 125.150 119.914 0.136 0.000 2.347 225 V HA 0.457 4.576 4.120 -0.001 0.000 0.280 225 V C -0.325 175.793 176.094 0.039 0.000 1.021 225 V CA -0.343 61.945 62.300 -0.020 0.000 0.847 225 V CB 1.181 33.001 31.823 -0.005 0.000 0.990 225 V HN 0.527 nan 8.190 nan 0.000 0.444 226 F N 2.788 122.754 119.950 0.026 0.000 2.575 226 F HA 1.029 5.555 4.527 -0.002 0.000 0.330 226 F C -0.060 175.746 175.800 0.010 0.000 1.056 226 F CA -1.305 56.697 58.000 0.004 0.000 0.964 226 F CB 1.909 40.875 39.000 -0.056 0.000 1.258 226 F HN 0.570 nan 8.300 nan 0.000 0.484 227 A N 0.891 123.851 122.820 0.233 0.000 2.577 227 A HA 0.912 5.231 4.320 -0.001 0.000 0.297 227 A C -1.617 176.101 177.584 0.224 0.000 1.060 227 A CA -0.199 51.938 52.037 0.166 0.000 0.697 227 A CB 1.099 20.162 19.000 0.104 0.000 1.281 227 A HN 2.050 nan 8.150 nan 0.000 0.402 228 A N 0.486 123.465 122.820 0.266 0.000 2.612 228 A HA 0.924 5.243 4.320 -0.001 0.000 0.293 228 A C -0.629 177.219 177.584 0.440 0.000 1.075 228 A CA -0.331 51.930 52.037 0.373 0.000 0.680 228 A CB 1.404 20.738 19.000 0.557 0.000 1.279 228 A HN 1.269 nan 8.150 nan 0.000 0.411 229 T N 1.121 115.880 114.554 0.343 0.000 2.861 229 T HA 0.736 5.085 4.350 -0.001 0.000 0.287 229 T C -0.679 174.086 174.700 0.107 0.000 1.003 229 T CA -0.444 61.824 62.100 0.279 0.000 0.977 229 T CB 1.247 70.214 68.868 0.165 0.000 0.996 229 T HN 0.599 nan 8.240 nan 0.000 0.448 230 R N 0.931 121.442 120.500 0.019 0.000 2.518 230 R HA 0.504 4.843 4.340 -0.001 0.000 0.287 230 R C 0.393 176.640 176.300 -0.089 0.000 1.135 230 R CA -0.545 55.421 56.100 -0.224 0.000 0.967 230 R CB 1.731 31.565 30.300 -0.777 0.000 1.212 230 R HN 1.022 nan 8.270 nan 0.000 0.422 231 G N 1.192 109.959 108.800 -0.053 0.000 2.221 231 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.265 231 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.265 231 G C 0.818 175.737 174.900 0.032 0.000 1.041 231 G CA 0.682 45.774 45.100 -0.013 0.000 0.807 231 G HN 1.259 nan 8.290 nan 0.000 0.502 232 G N -1.151 107.676 108.800 0.045 0.000 2.189 232 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.267 232 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.267 232 G C 0.329 175.285 174.900 0.093 0.000 0.975 232 G CA 1.482 46.618 45.100 0.061 0.000 0.644 232 G HN 1.396 nan 8.290 nan 0.000 0.537 233 K N 0.968 121.456 120.400 0.146 0.000 2.240 233 K HA 0.574 4.894 4.320 -0.001 0.000 0.271 233 K C -0.568 176.218 176.600 0.309 0.000 1.018 233 K CA -0.260 56.153 56.287 0.211 0.000 0.874 233 K CB 0.814 33.482 32.500 0.281 0.000 1.098 233 K HN 0.023 nan 8.250 nan 0.000 0.458 234 T N 3.300 117.965 114.554 0.185 0.000 2.770 234 T HA 0.290 4.639 4.350 -0.001 0.000 0.283 234 T C -0.870 173.854 174.700 0.040 0.000 0.988 234 T CA -0.586 61.615 62.100 0.169 0.000 0.957 234 T CB 1.162 70.099 68.868 0.115 0.000 0.930 234 T HN 0.241 nan 8.240 nan 0.000 0.443 235 V N 5.219 125.110 119.914 -0.038 0.000 2.398 235 V HA 0.562 4.682 4.120 -0.001 0.000 0.286 235 V C -0.124 175.940 176.094 -0.050 0.000 1.026 235 V CA -0.785 61.402 62.300 -0.189 0.000 0.868 235 V CB 1.434 32.925 31.823 -0.553 0.000 0.982 235 V HN 0.800 nan 8.190 nan 0.000 0.443 236 I N 3.698 124.218 120.570 -0.084 0.000 2.545 236 I HA 0.906 5.075 4.170 -0.001 0.000 0.292 236 I C 0.173 176.120 176.117 -0.284 0.000 1.040 236 I CA 0.132 61.350 61.300 -0.138 0.000 1.068 236 I CB 1.834 39.787 38.000 -0.079 0.000 1.251 236 I HN 0.759 nan 8.210 nan 0.000 0.424 237 G N 3.712 112.072 108.800 -0.734 0.000 2.608 237 G HA2 0.619 4.578 3.960 -0.001 0.000 0.291 237 G HA3 0.619 4.578 3.960 -0.001 0.000 0.291 237 G C -1.659 172.490 174.900 -1.252 0.000 1.425 237 G CA -0.446 44.147 45.100 -0.846 0.000 0.787 237 G HN 0.464 nan 8.290 nan 0.000 0.484 238 T N -0.498 113.761 114.554 -0.493 0.000 2.893 238 T HA 0.623 4.972 4.350 -0.001 0.000 0.293 238 T C -1.256 173.550 174.700 0.178 0.000 1.027 238 T CA -0.418 61.582 62.100 -0.167 0.000 0.988 238 T CB 2.103 70.956 68.868 -0.025 0.000 1.043 238 T HN 0.540 nan 8.240 nan 0.000 0.461 239 V N 3.727 123.811 119.914 0.283 0.000 2.444 239 V HA 0.588 4.707 4.120 -0.001 0.000 0.294 239 V C -1.338 174.864 176.094 0.180 0.000 1.022 239 V CA -0.682 61.783 62.300 0.274 0.000 0.850 239 V CB 1.562 33.566 31.823 0.302 0.000 0.992 239 V HN 0.616 nan 8.190 nan 0.000 0.426 240 L N 4.576 125.888 121.223 0.147 0.000 2.346 240 L HA 0.820 5.159 4.340 -0.001 0.000 0.276 240 L C 0.559 177.489 176.870 0.101 0.000 1.006 240 L CA 0.253 55.159 54.840 0.111 0.000 0.817 240 L CB 1.383 43.495 42.059 0.089 0.000 1.272 240 L HN 0.973 nan 8.230 nan 0.000 0.421 241 A N 2.410 125.284 122.820 0.090 0.000 2.578 241 A HA -0.155 4.164 4.320 -0.001 0.000 0.298 241 A C 0.645 178.297 177.584 0.114 0.000 1.472 241 A CA 0.939 53.027 52.037 0.085 0.000 0.734 241 A CB -1.898 17.138 19.000 0.059 0.000 1.091 241 A HN 0.678 nan 8.150 nan 0.000 0.426 242 S N -0.907 114.885 115.700 0.153 0.000 2.655 242 S HA 0.607 5.076 4.470 -0.001 0.000 0.265 242 S C 1.835 176.553 174.600 0.197 0.000 1.240 242 S CA 0.568 58.853 58.200 0.141 0.000 0.986 242 S CB 0.755 64.027 63.200 0.120 0.000 0.985 242 S HN 1.586 nan 8.310 nan 0.000 0.562 243 T N -0.823 113.805 114.554 0.123 0.000 3.081 243 T HA 0.274 4.623 4.350 -0.001 0.000 0.255 243 T C 0.564 175.278 174.700 0.023 0.000 1.113 243 T CA 0.530 62.703 62.100 0.122 0.000 1.082 243 T CB -0.442 68.456 68.868 0.051 0.000 0.939 243 T HN 0.761 nan 8.240 nan 0.000 0.506 244 S N -1.179 114.391 115.700 -0.217 0.000 2.655 244 S HA 0.514 4.983 4.470 -0.001 0.000 0.266 244 S C 0.444 174.619 174.600 -0.708 0.000 1.149 244 S CA -0.891 56.843 58.200 -0.776 0.000 0.818 244 S CB 0.334 63.304 63.200 -0.383 0.000 1.130 244 S HN 0.006 nan 8.310 nan 0.000 0.476 245 I N 1.295 121.437 120.570 -0.714 0.000 2.202 245 I HA 0.020 4.189 4.170 -0.001 0.000 0.242 245 I C -1.009 175.021 176.117 -0.145 0.000 1.091 245 I CA 0.849 61.976 61.300 -0.288 0.000 1.368 245 I CB -0.871 37.028 38.000 -0.168 0.000 1.058 245 I HN 0.521 nan 8.210 nan 0.000 0.410 246 P HA -0.078 nan 4.420 nan 0.000 0.219 246 P C 1.371 178.625 177.300 -0.076 0.000 1.150 246 P CA 1.391 64.441 63.100 -0.083 0.000 0.814 246 P CB 0.004 31.660 31.700 -0.074 0.000 0.787 247 A N 1.091 123.854 122.820 -0.096 0.000 1.898 247 A HA -0.196 4.123 4.320 -0.001 0.000 0.216 247 A C 2.399 179.954 177.584 -0.047 0.000 1.181 247 A CA 1.525 53.523 52.037 -0.065 0.000 0.620 247 A CB -1.170 17.795 19.000 -0.059 0.000 0.819 247 A HN 0.107 nan 8.150 nan 0.000 0.442 248 R N 0.234 120.714 120.500 -0.033 0.000 2.105 248 R HA -0.164 4.175 4.340 -0.001 0.000 0.239 248 R C 1.527 177.805 176.300 -0.036 0.000 1.135 248 R CA 1.918 58.024 56.100 0.011 0.000 0.967 248 R CB -0.552 29.797 30.300 0.080 0.000 0.861 248 R HN 0.635 nan 8.270 nan 0.000 0.442 249 E N 1.089 121.260 120.200 -0.048 0.000 2.072 249 E HA -0.114 4.236 4.350 -0.001 0.000 0.190 249 E C 2.179 178.710 176.600 -0.116 0.000 0.982 249 E CA 1.666 58.023 56.400 -0.073 0.000 0.803 249 E CB -0.011 29.669 29.700 -0.034 0.000 0.755 249 E HN 0.601 nan 8.360 nan 0.000 0.453 250 S N 1.361 117.008 115.700 -0.088 0.000 2.402 250 S HA -0.156 4.313 4.470 -0.001 0.000 0.229 250 S C 1.530 176.046 174.600 -0.140 0.000 1.021 250 S CA 1.098 59.245 58.200 -0.090 0.000 0.974 250 S CB -0.166 62.999 63.200 -0.058 0.000 0.800 250 S HN 0.067 nan 8.310 nan 0.000 0.484 251 D N 2.606 122.921 120.400 -0.143 0.000 2.084 251 D HA 0.024 4.663 4.640 -0.001 0.000 0.194 251 D C 2.320 178.418 176.300 -0.337 0.000 0.990 251 D CA 1.628 55.525 54.000 -0.173 0.000 0.826 251 D CB -0.753 39.992 40.800 -0.092 0.000 0.971 251 D HN 0.522 nan 8.370 nan 0.000 0.453 252 A N 0.153 122.692 122.820 -0.469 0.000 1.902 252 A HA -0.166 4.153 4.320 -0.001 0.000 0.217 252 A C 2.375 179.422 177.584 -0.895 0.000 1.181 252 A CA 2.174 53.570 52.037 -1.068 0.000 0.623 252 A CB -0.946 17.413 19.000 -1.069 0.000 0.818 252 A HN 0.222 nan 8.150 nan 0.000 0.443 253 T N -0.044 114.197 114.554 -0.521 0.000 2.684 253 T HA -0.149 4.200 4.350 -0.001 0.000 0.267 253 T C 1.961 176.540 174.700 -0.202 0.000 1.036 253 T CA 1.744 63.637 62.100 -0.346 0.000 1.148 253 T CB -0.201 68.620 68.868 -0.079 0.000 0.863 253 T HN 0.510 nan 8.240 nan 0.000 0.436 254 K N 0.358 120.642 120.400 -0.192 0.000 2.057 254 K HA 0.018 4.338 4.320 -0.001 0.000 0.207 254 K C 2.253 178.753 176.600 -0.167 0.000 1.049 254 K CA 1.113 57.322 56.287 -0.131 0.000 0.931 254 K CB -0.303 32.109 32.500 -0.146 0.000 0.714 254 K HN 0.352 nan 8.250 nan 0.000 0.440 255 I N 0.749 121.119 120.570 -0.335 0.000 2.252 255 I HA -0.278 3.891 4.170 -0.001 0.000 0.245 255 I C 2.464 178.494 176.117 -0.145 0.000 1.102 255 I CA 1.181 62.271 61.300 -0.349 0.000 1.385 255 I CB -0.146 37.569 38.000 -0.473 0.000 1.064 255 I HN 0.189 nan 8.210 nan 0.000 0.414 256 M N 0.154 119.611 119.600 -0.239 0.000 2.117 256 M HA -0.217 4.262 4.480 -0.001 0.000 0.262 256 M C 1.960 178.335 176.300 0.125 0.000 1.065 256 M CA 2.055 57.267 55.300 -0.147 0.000 1.114 256 M CB -0.702 31.702 32.600 -0.326 0.000 1.361 256 M HN 0.294 nan 8.290 nan 0.000 0.408 257 N N -0.616 118.224 118.700 0.233 0.000 2.120 257 N HA -0.223 4.516 4.740 -0.001 0.000 0.188 257 N C 1.724 177.383 175.510 0.249 0.000 1.024 257 N CA 1.210 54.461 53.050 0.335 0.000 0.852 257 N CB -0.206 38.428 38.487 0.246 0.000 1.003 257 N HN 0.269 nan 8.380 nan 0.000 0.424 258 Y N 1.532 121.855 120.300 0.038 0.000 2.145 258 Y HA -0.091 4.458 4.550 -0.001 0.000 0.286 258 Y C 2.364 178.275 175.900 0.019 0.000 1.145 258 Y CA 1.734 59.848 58.100 0.024 0.000 1.148 258 Y CB -0.855 37.597 38.460 -0.014 0.000 0.981 258 Y HN -0.045 nan 8.280 nan 0.000 0.507 259 G N -0.961 107.775 108.800 -0.106 0.000 2.432 259 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.219 259 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.219 259 G C 1.362 176.104 174.900 -0.263 0.000 1.135 259 G CA 0.884 45.817 45.100 -0.279 0.000 0.767 259 G HN 0.429 nan 8.290 nan 0.000 0.550 260 F N 1.096 121.034 119.950 -0.020 0.000 2.416 260 F HA 0.310 4.836 4.527 -0.001 0.000 0.296 260 F C 2.725 178.505 175.800 -0.033 0.000 1.099 260 F CA 0.366 58.366 58.000 -0.001 0.000 1.427 260 F CB -0.024 39.009 39.000 0.055 0.000 1.079 260 F HN 0.219 nan 8.300 nan 0.000 0.536 261 A N -0.649 122.239 122.820 0.113 0.000 2.132 261 A HA 0.150 4.470 4.320 -0.001 0.000 0.213 261 A C 1.145 178.698 177.584 -0.051 0.000 1.154 261 A CA 0.102 52.165 52.037 0.044 0.000 0.753 261 A CB -0.534 18.504 19.000 0.063 0.000 0.826 261 A HN 0.103 nan 8.150 nan 0.000 0.469 262 L N 0.000 121.118 121.223 -0.175 0.000 2.949 262 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 262 L CA 0.000 54.702 54.840 -0.230 0.000 0.813 262 L CB 0.000 41.829 42.059 -0.383 0.000 0.961 262 L HN 0.000 nan 8.230 nan 0.000 0.502