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 1het_1_A DATA FIRST_RESID 1 DATA SEQUENCE STAGKVIKCK AAVLWEEKKP FSIEEVEVAP PKAHEVRIKM VATGICRSDD DATA SEQUENCE HVVSGTLVTP LPVIAGHEAA GIVESIGEGV TTVRPGDKVI PLFTPQCGKC DATA SEQUENCE RVCKHPEGNF CLKNDLSMPR GTMQDGTSRF TCRGKPIHHF LGTSTFSQYT DATA SEQUENCE VVDEISVAKI DAASPLEKVC LIGCGFSTGY GSAVKVAKVT QGSTCAVFGL DATA SEQUENCE GGVGLSVIMG CKAAGAARII GVDINKDKFA KAKEVGATEC VNPQDYKKPI DATA SEQUENCE QEVLTEMSNG GVDFSFEVIG RLDTMVTALS CCQEAYGVSV IVGVPPDSQN DATA SEQUENCE LSMNPMLLLS GRTWKGAIFG GFKSKDSVPK LVADFMAKKF ALDPLITHVL DATA SEQUENCE PFEKINEGFD LLRSGESIRT ILTF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.585 174.600 -0.025 0.000 1.055 1 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 1 S CB 0.000 63.193 63.200 -0.011 0.000 0.593 2 T N 1.063 115.596 114.554 -0.034 0.000 3.054 2 T HA 0.542 4.911 4.350 0.031 0.000 0.255 2 T C 0.849 175.514 174.700 -0.059 0.000 1.035 2 T CA 0.468 62.531 62.100 -0.062 0.000 0.941 2 T CB 0.099 68.903 68.868 -0.106 0.000 1.026 2 T HN 1.128 nan 8.240 nan 0.000 0.533 3 A N 0.979 123.775 122.820 -0.039 0.000 2.546 3 A HA 0.515 4.853 4.320 0.031 0.000 0.243 3 A C 1.765 179.327 177.584 -0.037 0.000 1.063 3 A CA 0.364 52.380 52.037 -0.035 0.000 0.757 3 A CB -1.093 17.892 19.000 -0.024 0.000 0.991 3 A HN 1.453 nan 8.150 nan 0.000 0.503 4 G N 1.728 110.504 108.800 -0.040 0.000 2.184 4 G HA2 -0.243 3.736 3.960 0.031 0.000 0.264 4 G HA3 -0.243 3.736 3.960 0.031 0.000 0.264 4 G C 0.253 175.129 174.900 -0.041 0.000 0.975 4 G CA 0.986 46.063 45.100 -0.038 0.000 0.642 4 G HN 0.862 nan 8.290 nan 0.000 0.536 5 K N -0.135 120.235 120.400 -0.050 0.000 2.208 5 K HA 0.628 4.967 4.320 0.031 0.000 0.247 5 K C 0.379 176.940 176.600 -0.065 0.000 0.953 5 K CA -0.988 55.268 56.287 -0.051 0.000 0.837 5 K CB 2.622 35.091 32.500 -0.052 0.000 1.131 5 K HN 0.006 nan 8.250 nan 0.000 0.431 6 V N 3.241 123.123 119.914 -0.054 0.000 2.673 6 V HA 0.037 4.176 4.120 0.031 0.000 0.303 6 V C 0.351 176.396 176.094 -0.082 0.000 1.046 6 V CA 0.259 62.526 62.300 -0.056 0.000 1.126 6 V CB 0.093 31.898 31.823 -0.029 0.000 0.934 6 V HN 0.543 nan 8.190 nan 0.000 0.487 7 I N 5.279 125.779 120.570 -0.116 0.000 2.336 7 I HA 0.360 4.549 4.170 0.031 0.000 0.292 7 I C 0.306 176.376 176.117 -0.077 0.000 0.991 7 I CA -0.477 60.720 61.300 -0.171 0.000 1.227 7 I CB 1.267 39.022 38.000 -0.408 0.000 1.366 7 I HN 0.528 nan 8.210 nan 0.000 0.466 8 K N 5.934 126.309 120.400 -0.042 0.000 2.227 8 K HA 0.545 4.884 4.320 0.031 0.000 0.280 8 K C -0.732 175.895 176.600 0.045 0.000 1.041 8 K CA -0.354 55.944 56.287 0.018 0.000 0.905 8 K CB 1.152 33.668 32.500 0.027 0.000 1.068 8 K HN 0.801 nan 8.250 nan 0.000 0.470 9 C N 0.479 119.838 119.300 0.099 0.000 3.336 9 C HA 0.556 5.035 4.460 0.031 0.000 0.339 9 C C -1.467 173.620 174.990 0.161 0.000 1.468 9 C CA -1.400 57.712 59.018 0.155 0.000 1.287 9 C CB 1.286 29.180 27.740 0.258 0.000 1.682 9 C HN 0.505 nan 8.230 nan 0.000 0.451 10 K N 1.110 121.627 120.400 0.195 0.000 2.143 10 K HA 0.825 5.163 4.320 0.031 0.000 0.272 10 K C 0.009 176.779 176.600 0.283 0.000 1.001 10 K CA 0.270 56.697 56.287 0.233 0.000 0.915 10 K CB 1.474 34.141 32.500 0.278 0.000 1.047 10 K HN 1.243 nan 8.250 nan 0.000 0.458 11 A N 0.574 123.558 122.820 0.273 0.000 2.566 11 A HA 0.739 5.078 4.320 0.031 0.000 0.292 11 A C -1.391 176.362 177.584 0.281 0.000 1.112 11 A CA -0.716 51.503 52.037 0.302 0.000 0.707 11 A CB 1.613 20.643 19.000 0.049 0.000 1.302 11 A HN 0.572 nan 8.150 nan 0.000 0.409 12 A N 0.851 123.864 122.820 0.322 0.000 2.366 12 A HA 0.581 4.920 4.320 0.031 0.000 0.322 12 A C -0.447 177.207 177.584 0.117 0.000 1.397 12 A CA -0.296 51.808 52.037 0.112 0.000 0.984 12 A CB -0.342 18.586 19.000 -0.120 0.000 1.149 12 A HN 1.100 nan 8.150 nan 0.000 0.540 13 V N 3.484 123.409 119.914 0.019 0.000 2.465 13 V HA 0.288 4.426 4.120 0.031 0.000 0.279 13 V C -0.145 175.846 176.094 -0.171 0.000 1.045 13 V CA -0.434 61.739 62.300 -0.212 0.000 0.938 13 V CB 1.344 32.855 31.823 -0.520 0.000 0.986 13 V HN 0.756 nan 8.190 nan 0.000 0.467 14 L N 4.687 125.788 121.223 -0.205 0.000 2.277 14 L HA 0.428 4.787 4.340 0.031 0.000 0.284 14 L C 0.006 176.736 176.870 -0.232 0.000 1.028 14 L CA 0.279 54.989 54.840 -0.217 0.000 0.835 14 L CB 0.849 42.774 42.059 -0.224 0.000 1.215 14 L HN 0.733 nan 8.230 nan 0.000 0.425 15 W N 2.424 123.685 121.300 -0.065 0.000 2.576 15 W HA 0.195 4.873 4.660 0.031 0.000 0.270 15 W C 0.792 177.281 176.519 -0.050 0.000 1.255 15 W CA -0.040 57.283 57.345 -0.037 0.000 1.314 15 W CB 0.505 29.947 29.460 -0.031 0.000 1.101 15 W HN 0.487 nan 8.180 nan 0.000 0.595 16 E N 0.044 120.311 120.200 0.111 0.000 2.372 16 E HA 0.149 4.518 4.350 0.031 0.000 0.279 16 E C -1.085 175.483 176.600 -0.053 0.000 0.946 16 E CA -0.700 55.722 56.400 0.036 0.000 0.769 16 E CB 1.327 31.053 29.700 0.044 0.000 1.230 16 E HN -0.227 nan 8.360 nan 0.000 0.442 17 E N 2.220 122.388 120.200 -0.053 0.000 2.418 17 E HA 0.086 4.454 4.350 0.031 0.000 0.261 17 E C -0.568 175.979 176.600 -0.088 0.000 1.070 17 E CA 0.227 56.578 56.400 -0.081 0.000 0.931 17 E CB 0.305 29.977 29.700 -0.048 0.000 0.954 17 E HN 0.482 nan 8.360 nan 0.000 0.439 18 K N -0.193 120.141 120.400 -0.110 0.000 3.160 18 K HA -0.182 4.157 4.320 0.031 0.000 0.280 18 K C -0.604 175.932 176.600 -0.107 0.000 1.154 18 K CA 0.719 56.950 56.287 -0.093 0.000 0.822 18 K CB -0.847 31.622 32.500 -0.051 0.000 1.239 18 K HN 0.286 nan 8.250 nan 0.000 0.489 19 K N -0.192 120.111 120.400 -0.162 0.000 2.395 19 K HA 0.469 4.807 4.320 0.031 0.000 0.247 19 K C -2.643 173.804 176.600 -0.254 0.000 0.973 19 K CA -2.274 53.921 56.287 -0.152 0.000 0.828 19 K CB 1.285 33.726 32.500 -0.099 0.000 1.272 19 K HN -0.256 nan 8.250 nan 0.000 0.439 20 P HA 0.095 nan 4.420 nan 0.000 0.268 20 P C -0.370 176.776 177.300 -0.255 0.000 1.208 20 P CA -0.024 62.957 63.100 -0.198 0.000 0.777 20 P CB 0.196 31.854 31.700 -0.070 0.000 0.875 21 F N -0.096 119.749 119.950 -0.175 0.000 2.506 21 F HA 0.155 4.700 4.527 0.031 0.000 0.351 21 F C 1.507 177.257 175.800 -0.084 0.000 1.136 21 F CA 0.612 58.517 58.000 -0.159 0.000 1.298 21 F CB 0.234 39.083 39.000 -0.252 0.000 1.145 21 F HN 0.104 nan 8.300 nan 0.000 0.593 22 S N 3.929 119.725 115.700 0.159 0.000 2.448 22 S HA 0.470 4.959 4.470 0.031 0.000 0.320 22 S C -0.600 174.063 174.600 0.104 0.000 1.071 22 S CA -0.817 57.473 58.200 0.149 0.000 1.113 22 S CB -0.126 63.257 63.200 0.305 0.000 0.972 22 S HN 0.390 nan 8.310 nan 0.000 0.465 23 I N 6.142 126.733 120.570 0.035 0.000 2.308 23 I HA 0.331 4.519 4.170 0.031 0.000 0.293 23 I C 0.474 176.635 176.117 0.073 0.000 1.078 23 I CA 0.209 61.512 61.300 0.004 0.000 1.292 23 I CB -0.175 37.759 38.000 -0.110 0.000 1.423 23 I HN 0.806 nan 8.210 nan 0.000 0.493 24 E N 4.597 124.866 120.200 0.114 0.000 2.447 24 E HA 0.388 4.756 4.350 0.031 0.000 0.279 24 E C -1.125 175.554 176.600 0.132 0.000 1.053 24 E CA -0.988 55.488 56.400 0.127 0.000 0.840 24 E CB 1.493 31.289 29.700 0.161 0.000 1.409 24 E HN 0.405 nan 8.360 nan 0.000 0.461 25 E N 1.018 121.291 120.200 0.122 0.000 2.360 25 E HA 0.283 4.651 4.350 0.031 0.000 0.269 25 E C -0.433 176.235 176.600 0.113 0.000 1.022 25 E CA -0.564 55.905 56.400 0.114 0.000 0.887 25 E CB 1.110 30.868 29.700 0.096 0.000 0.990 25 E HN 0.441 nan 8.360 nan 0.000 0.426 26 V N 0.833 120.811 119.914 0.106 0.000 3.001 26 V HA 0.549 4.688 4.120 0.031 0.000 0.314 26 V C -0.771 175.392 176.094 0.115 0.000 1.099 26 V CA -0.936 61.426 62.300 0.104 0.000 0.989 26 V CB 1.913 33.779 31.823 0.071 0.000 1.040 26 V HN 0.696 nan 8.190 nan 0.000 0.434 27 E N 1.434 121.707 120.200 0.122 0.000 2.151 27 E HA 0.600 4.969 4.350 0.031 0.000 0.275 27 E C -1.392 175.287 176.600 0.131 0.000 0.936 27 E CA -0.705 55.753 56.400 0.097 0.000 0.777 27 E CB 2.339 32.080 29.700 0.068 0.000 1.108 27 E HN 0.605 nan 8.360 nan 0.000 0.401 28 V N 2.615 122.581 119.914 0.087 0.000 2.334 28 V HA 0.353 4.492 4.120 0.031 0.000 0.281 28 V C 0.369 176.440 176.094 -0.039 0.000 1.016 28 V CA -0.749 61.580 62.300 0.049 0.000 0.832 28 V CB 1.061 32.943 31.823 0.099 0.000 0.999 28 V HN 0.791 nan 8.190 nan 0.000 0.439 29 A N 8.452 131.231 122.820 -0.068 0.000 2.406 29 A HA 0.636 4.975 4.320 0.031 0.000 0.243 29 A C -2.038 175.502 177.584 -0.073 0.000 1.082 29 A CA -0.963 51.036 52.037 -0.063 0.000 0.786 29 A CB -0.125 18.839 19.000 -0.061 0.000 1.029 29 A HN 0.641 nan 8.150 nan 0.000 0.495 30 P HA 0.244 nan 4.420 nan 0.000 0.274 30 P C -2.727 174.540 177.300 -0.055 0.000 1.237 30 P CA -1.338 61.727 63.100 -0.058 0.000 0.793 30 P CB -0.315 31.354 31.700 -0.051 0.000 0.977 31 P HA 0.157 nan 4.420 nan 0.000 0.271 31 P C -0.069 177.201 177.300 -0.049 0.000 1.216 31 P CA 0.193 63.264 63.100 -0.047 0.000 0.771 31 P CB 0.868 32.545 31.700 -0.038 0.000 0.864 32 K N 1.461 121.833 120.400 -0.047 0.000 2.440 32 K HA 0.504 4.842 4.320 0.031 0.000 0.252 32 K C 0.534 177.101 176.600 -0.056 0.000 1.044 32 K CA -0.747 55.513 56.287 -0.045 0.000 0.962 32 K CB 0.258 32.736 32.500 -0.035 0.000 1.269 32 K HN 0.490 nan 8.250 nan 0.000 0.505 33 A N 0.790 123.573 122.820 -0.061 0.000 2.565 33 A HA -0.007 4.332 4.320 0.031 0.000 0.237 33 A C -0.448 177.094 177.584 -0.070 0.000 1.053 33 A CA 0.451 52.408 52.037 -0.133 0.000 0.755 33 A CB -0.818 18.129 19.000 -0.087 0.000 0.980 33 A HN 0.914 nan 8.150 nan 0.000 0.506 34 H N -0.670 118.384 119.070 -0.027 0.000 2.899 34 H HA -0.154 4.421 4.556 0.031 0.000 0.282 34 H C -0.073 175.235 175.328 -0.033 0.000 1.198 34 H CA 1.493 57.524 56.048 -0.028 0.000 1.140 34 H CB -1.598 28.146 29.762 -0.029 0.000 1.317 34 H HN 0.855 nan 8.280 nan 0.000 0.375 35 E N -0.238 119.970 120.200 0.013 0.000 2.320 35 E HA 0.704 5.073 4.350 0.031 0.000 0.264 35 E C -0.600 175.993 176.600 -0.012 0.000 0.923 35 E CA -1.158 55.241 56.400 -0.002 0.000 0.796 35 E CB 3.138 32.824 29.700 -0.023 0.000 1.262 35 E HN -0.009 nan 8.360 nan 0.000 0.428 36 V N 1.530 121.440 119.914 -0.006 0.000 2.623 36 V HA 0.381 4.519 4.120 0.031 0.000 0.304 36 V C -0.636 175.462 176.094 0.007 0.000 1.054 36 V CA -0.781 61.518 62.300 -0.001 0.000 0.882 36 V CB 1.809 33.635 31.823 0.004 0.000 1.002 36 V HN 0.540 nan 8.190 nan 0.000 0.424 37 R N 4.426 124.935 120.500 0.015 0.000 2.294 37 R HA 0.760 5.119 4.340 0.031 0.000 0.319 37 R C -1.266 175.075 176.300 0.070 0.000 0.984 37 R CA -0.416 55.711 56.100 0.044 0.000 0.861 37 R CB 1.009 31.331 30.300 0.038 0.000 1.104 37 R HN 0.727 nan 8.270 nan 0.000 0.451 38 I N 3.901 124.514 120.570 0.072 0.000 2.465 38 I HA 0.260 4.449 4.170 0.031 0.000 0.291 38 I C -0.279 175.783 176.117 -0.091 0.000 1.014 38 I CA -0.868 60.434 61.300 0.003 0.000 1.093 38 I CB 2.013 39.993 38.000 -0.034 0.000 1.267 38 I HN 0.479 nan 8.210 nan 0.000 0.431 39 K N 7.388 127.662 120.400 -0.210 0.000 2.310 39 K HA 0.325 4.664 4.320 0.031 0.000 0.290 39 K C -0.408 175.898 176.600 -0.491 0.000 1.077 39 K CA -0.533 55.380 56.287 -0.624 0.000 0.922 39 K CB 0.593 32.814 32.500 -0.465 0.000 1.057 39 K HN 0.517 nan 8.250 nan 0.000 0.479 40 M N 4.097 123.285 119.600 -0.685 0.000 2.233 40 M HA 0.021 4.520 4.480 0.031 0.000 0.350 40 M C 0.817 176.841 176.300 -0.459 0.000 1.176 40 M CA 0.043 54.958 55.300 -0.642 0.000 1.150 40 M CB 1.449 33.358 32.600 -1.151 0.000 1.530 40 M HN 0.496 nan 8.290 nan 0.000 0.459 41 V N 1.324 121.173 119.914 -0.108 0.000 2.911 41 V HA 0.364 4.503 4.120 0.031 0.000 0.237 41 V C 0.430 176.688 176.094 0.272 0.000 1.156 41 V CA 0.729 63.079 62.300 0.083 0.000 1.180 41 V CB 0.735 32.567 31.823 0.016 0.000 0.932 41 V HN 0.915 nan 8.190 nan 0.000 0.483 42 A N -0.947 122.015 122.820 0.236 0.000 2.549 42 A HA 0.752 5.091 4.320 0.031 0.000 0.297 42 A C -0.726 176.991 177.584 0.222 0.000 1.061 42 A CA -0.167 51.987 52.037 0.196 0.000 0.690 42 A CB 2.117 21.166 19.000 0.082 0.000 1.287 42 A HN 0.054 nan 8.150 nan 0.000 0.402 43 T N 0.291 114.959 114.554 0.190 0.000 2.933 43 T HA 0.640 5.009 4.350 0.031 0.000 0.305 43 T C 0.141 174.919 174.700 0.130 0.000 1.092 43 T CA 0.331 62.556 62.100 0.208 0.000 1.008 43 T CB 1.236 70.346 68.868 0.403 0.000 1.102 43 T HN 1.619 nan 8.240 nan 0.000 0.469 44 G N 2.756 111.614 108.800 0.096 0.000 2.476 44 G HA2 0.616 4.595 3.960 0.031 0.000 0.286 44 G HA3 0.616 4.595 3.960 0.031 0.000 0.286 44 G C -0.377 174.568 174.900 0.075 0.000 1.177 44 G CA -0.686 44.440 45.100 0.044 0.000 0.870 44 G HN 0.836 nan 8.290 nan 0.000 0.528 45 I N 1.067 121.617 120.570 -0.034 0.000 2.291 45 I HA 0.187 4.376 4.170 0.031 0.000 0.290 45 I C 0.328 176.378 176.117 -0.112 0.000 1.050 45 I CA -0.367 60.848 61.300 -0.142 0.000 1.245 45 I CB 0.789 38.492 38.000 -0.495 0.000 1.405 45 I HN 0.335 nan 8.210 nan 0.000 0.478 46 C N 6.259 125.557 119.300 -0.003 0.000 2.365 46 C HA 0.384 4.863 4.460 0.031 0.000 0.349 46 C C 1.982 176.998 174.990 0.044 0.000 1.191 46 C CA -0.642 58.398 59.018 0.036 0.000 2.114 46 C CB 1.408 29.205 27.740 0.096 0.000 2.367 46 C HN 0.944 nan 8.230 nan 0.000 0.530 47 R N 2.164 122.650 120.500 -0.024 0.000 2.127 47 R HA -0.062 4.296 4.340 0.031 0.000 0.238 47 R C 2.093 178.208 176.300 -0.308 0.000 1.134 47 R CA 2.364 58.369 56.100 -0.158 0.000 0.975 47 R CB -0.595 29.595 30.300 -0.184 0.000 0.865 47 R HN 0.832 nan 8.270 nan 0.000 0.447 48 S N 0.684 116.324 115.700 -0.100 0.000 2.399 48 S HA -0.106 4.382 4.470 0.031 0.000 0.231 48 S C 1.113 175.801 174.600 0.148 0.000 1.022 48 S CA 1.345 59.540 58.200 -0.009 0.000 0.983 48 S CB -0.249 62.944 63.200 -0.011 0.000 0.803 48 S HN 0.456 nan 8.310 nan 0.000 0.480 49 D N 1.185 121.764 120.400 0.298 0.000 2.117 49 D HA -0.127 4.531 4.640 0.031 0.000 0.197 49 D C 1.604 178.144 176.300 0.399 0.000 0.987 49 D CA 1.152 55.367 54.000 0.359 0.000 0.829 49 D CB -0.415 40.755 40.800 0.617 0.000 0.961 49 D HN 0.379 nan 8.370 nan 0.000 0.460 50 D N -0.032 120.640 120.400 0.454 0.000 2.144 50 D HA -0.175 4.484 4.640 0.031 0.000 0.199 50 D C 1.844 178.279 176.300 0.224 0.000 0.984 50 D CA 0.990 55.222 54.000 0.386 0.000 0.834 50 D CB 0.079 41.074 40.800 0.324 0.000 0.955 50 D HN 0.136 nan 8.370 nan 0.000 0.465 51 H N -0.574 118.581 119.070 0.142 0.000 2.422 51 H HA -0.052 4.525 4.556 0.035 0.000 0.298 51 H C 2.284 177.625 175.328 0.022 0.000 1.098 51 H CA 0.924 57.017 56.048 0.074 0.000 1.315 51 H CB -0.525 29.281 29.762 0.073 0.000 1.382 51 H HN 0.138 nan 8.280 nan 0.000 0.523 52 V N 0.267 120.242 119.914 0.101 0.000 2.295 52 V HA -0.202 3.937 4.120 0.031 0.000 0.246 52 V C 2.702 178.759 176.094 -0.060 0.000 1.049 52 V CA 1.412 63.684 62.300 -0.047 0.000 1.024 52 V CB -0.711 30.956 31.823 -0.259 0.000 0.648 52 V HN 0.208 nan 8.190 nan 0.000 0.447 53 V N 1.080 120.953 119.914 -0.068 0.000 2.343 53 V HA -0.208 3.931 4.120 0.031 0.000 0.247 53 V C 2.564 178.618 176.094 -0.067 0.000 1.051 53 V CA 2.273 64.484 62.300 -0.148 0.000 1.036 53 V CB -0.861 30.822 31.823 -0.233 0.000 0.654 53 V HN 0.755 nan 8.190 nan 0.000 0.451 54 S N -0.170 115.538 115.700 0.014 0.000 2.527 54 S HA 0.210 4.698 4.470 0.031 0.000 0.222 54 S C 1.716 176.322 174.600 0.010 0.000 0.985 54 S CA 0.814 59.030 58.200 0.027 0.000 0.921 54 S CB 0.353 63.604 63.200 0.086 0.000 0.772 54 S HN 1.223 nan 8.310 nan 0.000 0.529 55 G N 0.338 109.140 108.800 0.004 0.000 2.159 55 G HA2 -0.305 3.673 3.960 0.031 0.000 0.256 55 G HA3 -0.305 3.673 3.960 0.031 0.000 0.256 55 G C 0.744 175.636 174.900 -0.013 0.000 0.977 55 G CA 0.629 45.725 45.100 -0.007 0.000 0.652 55 G HN 0.498 nan 8.290 nan 0.000 0.531 56 T N -0.571 113.973 114.554 -0.017 0.000 2.746 56 T HA 0.055 4.424 4.350 0.031 0.000 0.267 56 T C 0.972 175.618 174.700 -0.091 0.000 1.039 56 T CA 1.530 63.566 62.100 -0.107 0.000 1.142 56 T CB 0.018 68.720 68.868 -0.277 0.000 0.866 56 T HN 0.573 nan 8.240 nan 0.000 0.444 57 L N 2.498 123.720 121.223 -0.003 0.000 2.276 57 L HA 0.501 4.860 4.340 0.031 0.000 0.286 57 L C -0.844 176.056 176.870 0.050 0.000 1.024 57 L CA -0.686 54.183 54.840 0.048 0.000 0.826 57 L CB 0.995 43.145 42.059 0.152 0.000 1.211 57 L HN -0.156 nan 8.230 nan 0.000 0.422 58 V N 4.815 124.749 119.914 0.034 0.000 2.432 58 V HA 0.554 4.692 4.120 0.031 0.000 0.271 58 V C 0.441 176.562 176.094 0.046 0.000 1.046 58 V CA -0.021 62.292 62.300 0.023 0.000 0.945 58 V CB 1.002 32.829 31.823 0.006 0.000 0.992 58 V HN 0.903 nan 8.190 nan 0.000 0.471 59 T N 6.195 120.768 114.554 0.032 0.000 2.894 59 T HA 0.515 4.884 4.350 0.031 0.000 0.309 59 T C -2.927 171.740 174.700 -0.054 0.000 1.208 59 T CA -1.371 60.752 62.100 0.039 0.000 1.016 59 T CB 2.195 71.174 68.868 0.185 0.000 1.192 59 T HN 0.404 nan 8.240 nan 0.000 0.491 60 P HA 0.321 nan 4.420 nan 0.000 0.268 60 P C -0.776 176.374 177.300 -0.249 0.000 1.204 60 P CA -0.208 62.688 63.100 -0.340 0.000 0.768 60 P CB 0.345 31.537 31.700 -0.847 0.000 0.842 61 L N 4.848 126.022 121.223 -0.080 0.000 2.334 61 L HA 0.532 4.890 4.340 0.031 0.000 0.270 61 L C -1.953 175.027 176.870 0.183 0.000 1.018 61 L CA -2.343 52.523 54.840 0.042 0.000 0.811 61 L CB 1.590 43.661 42.059 0.020 0.000 1.271 61 L HN 0.234 nan 8.230 nan 0.000 0.443 62 P HA 0.155 nan 4.420 nan 0.000 0.272 62 P C -0.964 176.342 177.300 0.010 0.000 1.223 62 P CA -0.082 63.025 63.100 0.011 0.000 0.784 62 P CB 2.113 33.721 31.700 -0.153 0.000 0.923 63 V N 2.685 122.533 119.914 -0.110 0.000 3.049 63 V HA 0.423 4.561 4.120 0.031 0.000 0.309 63 V C -0.786 175.226 176.094 -0.136 0.000 1.148 63 V CA -1.113 61.156 62.300 -0.051 0.000 0.990 63 V CB 2.232 34.048 31.823 -0.012 0.000 1.039 63 V HN 0.328 nan 8.190 nan 0.000 0.430 64 I N 5.482 125.964 120.570 -0.147 0.000 2.306 64 I HA 0.584 4.772 4.170 0.031 0.000 0.288 64 I C 0.772 176.866 176.117 -0.038 0.000 1.036 64 I CA -0.035 61.169 61.300 -0.159 0.000 1.221 64 I CB 1.270 38.986 38.000 -0.474 0.000 1.385 64 I HN 0.809 nan 8.210 nan 0.000 0.472 65 A N 4.919 127.716 122.820 -0.038 0.000 2.336 65 A HA 0.862 5.200 4.320 0.031 0.000 0.278 65 A C 0.590 177.854 177.584 -0.533 0.000 1.371 65 A CA 0.160 52.040 52.037 -0.263 0.000 0.842 65 A CB -0.044 18.753 19.000 -0.338 0.000 1.363 65 A HN 0.999 nan 8.150 nan 0.000 0.517 66 G N -1.787 106.491 108.800 -0.870 0.000 3.209 66 G HA2 0.246 4.225 3.960 0.031 0.000 0.686 66 G HA3 0.246 4.225 3.960 0.031 0.000 0.686 66 G C -0.292 174.571 174.900 -0.061 0.000 1.065 66 G CA 0.353 44.815 45.100 -1.064 0.000 0.812 66 G HN 2.216 nan 8.290 nan 0.000 0.573 67 H N 0.174 119.186 119.070 -0.096 0.000 3.726 67 H HA 0.301 4.876 4.556 0.032 0.000 0.262 67 H C 0.151 175.530 175.328 0.084 0.000 1.181 67 H CA 0.491 56.537 56.048 -0.003 0.000 1.143 67 H CB 0.768 30.446 29.762 -0.140 0.000 1.627 67 H HN 0.614 nan 8.280 nan 0.000 0.750 68 E N 1.552 121.547 120.200 -0.341 0.000 2.149 68 E HA 0.633 5.002 4.350 0.031 0.000 0.255 68 E C -1.174 175.425 176.600 -0.002 0.000 0.888 68 E CA -0.570 55.746 56.400 -0.140 0.000 0.742 68 E CB 0.857 30.416 29.700 -0.234 0.000 1.164 68 E HN 0.501 nan 8.360 nan 0.000 0.422 69 A N 2.657 125.506 122.820 0.048 0.000 2.564 69 A HA 0.892 5.230 4.320 0.031 0.000 0.291 69 A C -1.677 175.935 177.584 0.048 0.000 1.102 69 A CA -0.191 51.888 52.037 0.069 0.000 0.660 69 A CB 1.486 20.538 19.000 0.086 0.000 1.283 69 A HN 0.619 nan 8.150 nan 0.000 0.430 70 A N -0.921 121.924 122.820 0.041 0.000 2.572 70 A HA 0.986 5.325 4.320 0.031 0.000 0.295 70 A C -0.091 177.486 177.584 -0.012 0.000 1.072 70 A CA 0.114 52.159 52.037 0.013 0.000 0.691 70 A CB 1.397 20.403 19.000 0.010 0.000 1.291 70 A HN 2.604 nan 8.150 nan 0.000 0.404 71 G N -0.525 108.254 108.800 -0.034 0.000 2.634 71 G HA2 0.600 4.579 3.960 0.031 0.000 0.309 71 G HA3 0.600 4.579 3.960 0.031 0.000 0.309 71 G C -1.731 173.136 174.900 -0.055 0.000 1.299 71 G CA -0.505 44.551 45.100 -0.072 0.000 0.798 71 G HN 0.804 nan 8.290 nan 0.000 0.490 72 I N 0.566 121.092 120.570 -0.073 0.000 2.465 72 I HA 0.348 4.537 4.170 0.031 0.000 0.291 72 I C -0.055 176.043 176.117 -0.032 0.000 1.014 72 I CA -1.044 60.230 61.300 -0.042 0.000 1.093 72 I CB 2.319 40.297 38.000 -0.037 0.000 1.267 72 I HN 0.162 nan 8.210 nan 0.000 0.431 73 V N 5.938 125.846 119.914 -0.010 0.000 2.540 73 V HA -0.028 4.111 4.120 0.031 0.000 0.297 73 V C 1.290 177.399 176.094 0.024 0.000 1.024 73 V CA 0.342 62.646 62.300 0.006 0.000 1.105 73 V CB 0.766 32.592 31.823 0.005 0.000 0.938 73 V HN 0.845 nan 8.190 nan 0.000 0.482 74 E N 3.122 123.356 120.200 0.056 0.000 2.102 74 E HA 0.008 4.377 4.350 0.031 0.000 0.190 74 E C 0.693 177.318 176.600 0.042 0.000 0.971 74 E CA 1.095 57.545 56.400 0.085 0.000 0.821 74 E CB 0.711 30.523 29.700 0.188 0.000 0.777 74 E HN 0.872 nan 8.360 nan 0.000 0.460 75 S N -0.360 115.356 115.700 0.027 0.000 2.567 75 S HA 0.542 5.031 4.470 0.031 0.000 0.270 75 S C -0.466 174.132 174.600 -0.004 0.000 1.152 75 S CA -0.975 57.227 58.200 0.004 0.000 0.835 75 S CB 1.046 64.241 63.200 -0.009 0.000 1.115 75 S HN 0.229 nan 8.310 nan 0.000 0.459 76 I N -0.659 119.902 120.570 -0.016 0.000 2.569 76 I HA 0.917 5.106 4.170 0.031 0.000 0.296 76 I C 0.383 176.474 176.117 -0.044 0.000 1.028 76 I CA -1.025 60.260 61.300 -0.025 0.000 1.082 76 I CB 1.578 39.564 38.000 -0.024 0.000 1.264 76 I HN 0.864 nan 8.210 nan 0.000 0.429 77 G N 2.959 111.725 108.800 -0.058 0.000 2.616 77 G HA2 0.205 4.183 3.960 0.031 0.000 0.268 77 G HA3 0.205 4.183 3.960 0.031 0.000 0.268 77 G C -0.518 174.305 174.900 -0.127 0.000 1.213 77 G CA -0.566 44.483 45.100 -0.084 0.000 0.926 77 G HN 0.922 nan 8.290 nan 0.000 0.523 78 E N -0.644 119.467 120.200 -0.149 0.000 2.452 78 E HA 0.286 4.654 4.350 0.031 0.000 0.261 78 E C 1.365 177.756 176.600 -0.348 0.000 0.987 78 E CA 0.857 57.146 56.400 -0.184 0.000 0.926 78 E CB -0.039 29.573 29.700 -0.147 0.000 0.934 78 E HN 1.115 nan 8.360 nan 0.000 0.452 79 G N 2.769 111.404 108.800 -0.275 0.000 2.179 79 G HA2 -0.282 3.697 3.960 0.031 0.000 0.260 79 G HA3 -0.282 3.697 3.960 0.031 0.000 0.260 79 G C 0.262 175.057 174.900 -0.175 0.000 0.977 79 G CA 0.157 45.078 45.100 -0.299 0.000 0.641 79 G HN 0.543 nan 8.290 nan 0.000 0.533 80 V N 1.727 121.557 119.914 -0.139 0.000 2.585 80 V HA 0.421 4.560 4.120 0.031 0.000 0.296 80 V C 1.666 177.766 176.094 0.010 0.000 1.035 80 V CA 1.556 63.851 62.300 -0.008 0.000 1.084 80 V CB 1.239 33.049 31.823 -0.023 0.000 0.953 80 V HN 0.815 nan 8.190 nan 0.000 0.483 81 T N -1.345 113.232 114.554 0.038 0.000 2.975 81 T HA -0.015 4.353 4.350 0.031 0.000 0.261 81 T C 1.255 175.966 174.700 0.020 0.000 0.984 81 T CA 0.498 62.613 62.100 0.026 0.000 0.911 81 T CB 0.233 69.121 68.868 0.034 0.000 1.127 81 T HN 0.710 nan 8.240 nan 0.000 0.514 82 T N 0.517 115.084 114.554 0.022 0.000 3.022 82 T HA 0.467 4.835 4.350 0.031 0.000 0.250 82 T C 0.540 175.246 174.700 0.011 0.000 1.060 82 T CA 0.386 62.495 62.100 0.016 0.000 1.013 82 T CB -0.127 68.751 68.868 0.016 0.000 0.982 82 T HN 0.641 nan 8.240 nan 0.000 0.508 83 V N -0.857 119.062 119.914 0.009 0.000 3.159 83 V HA 0.871 5.010 4.120 0.031 0.000 0.308 83 V C -1.584 174.511 176.094 0.002 0.000 1.190 83 V CA -1.589 60.715 62.300 0.005 0.000 1.037 83 V CB 2.426 34.251 31.823 0.005 0.000 1.060 83 V HN 0.530 nan 8.190 nan 0.000 0.437 84 R N 0.470 120.971 120.500 0.001 0.000 2.808 84 R HA 0.679 5.038 4.340 0.031 0.000 0.272 84 R C -3.224 173.077 176.300 0.001 0.000 0.995 84 R CA -2.038 54.062 56.100 -0.000 0.000 0.917 84 R CB 1.367 31.666 30.300 -0.001 0.000 1.217 84 R HN 0.490 nan 8.270 nan 0.000 0.471 85 P HA -0.031 nan 4.420 nan 0.000 0.261 85 P C 0.723 178.026 177.300 0.005 0.000 1.173 85 P CA 1.723 64.826 63.100 0.005 0.000 0.760 85 P CB 0.331 32.034 31.700 0.005 0.000 0.783 86 G N 1.880 110.684 108.800 0.006 0.000 2.217 86 G HA2 -0.191 3.788 3.960 0.031 0.000 0.246 86 G HA3 -0.191 3.788 3.960 0.031 0.000 0.246 86 G C -0.018 174.883 174.900 0.001 0.000 0.990 86 G CA -0.279 44.823 45.100 0.004 0.000 0.627 86 G HN 0.506 nan 8.290 nan 0.000 0.522 87 D N 1.371 121.772 120.400 0.001 0.000 2.372 87 D HA 0.420 5.079 4.640 0.031 0.000 0.243 87 D C 0.744 177.043 176.300 -0.003 0.000 1.121 87 D CA 0.214 54.214 54.000 0.000 0.000 0.898 87 D CB 0.737 41.538 40.800 0.002 0.000 1.202 87 D HN 0.333 nan 8.370 nan 0.000 0.428 88 K N 0.607 121.006 120.400 -0.001 0.000 2.298 88 K HA 0.401 4.740 4.320 0.031 0.000 0.280 88 K C -0.228 176.371 176.600 -0.001 0.000 1.032 88 K CA -0.552 55.733 56.287 -0.003 0.000 0.958 88 K CB 1.050 33.551 32.500 0.001 0.000 0.978 88 K HN 0.259 nan 8.250 nan 0.000 0.472 89 V N 0.093 120.004 119.914 -0.004 0.000 3.114 89 V HA 0.602 4.741 4.120 0.031 0.000 0.308 89 V C -0.746 175.348 176.094 0.001 0.000 1.168 89 V CA -1.120 61.179 62.300 -0.001 0.000 1.015 89 V CB 1.765 33.586 31.823 -0.004 0.000 1.050 89 V HN 0.612 nan 8.190 nan 0.000 0.433 90 I N 2.844 123.418 120.570 0.007 0.000 2.418 90 I HA 0.516 4.705 4.170 0.031 0.000 0.287 90 I C -2.566 173.555 176.117 0.007 0.000 1.008 90 I CA -2.152 59.157 61.300 0.015 0.000 1.104 90 I CB 2.663 40.682 38.000 0.032 0.000 1.264 90 I HN 0.490 nan 8.210 nan 0.000 0.438 91 P HA 0.161 nan 4.420 nan 0.000 0.268 91 P C -0.996 176.291 177.300 -0.021 0.000 1.205 91 P CA -0.047 63.058 63.100 0.008 0.000 0.771 91 P CB 0.471 32.193 31.700 0.037 0.000 0.858 92 L N 4.053 125.231 121.223 -0.075 0.000 2.295 92 L HA 0.339 4.697 4.340 0.031 0.000 0.281 92 L C 1.313 178.055 176.870 -0.213 0.000 1.018 92 L CA -0.612 54.093 54.840 -0.225 0.000 0.841 92 L CB 0.439 42.363 42.059 -0.225 0.000 1.218 92 L HN 0.422 nan 8.230 nan 0.000 0.424 93 F N 0.227 120.041 119.950 -0.226 0.000 2.365 93 F HA 0.035 4.580 4.527 0.030 0.000 0.300 93 F C 0.869 176.549 175.800 -0.200 0.000 1.090 93 F CA 0.040 57.925 58.000 -0.191 0.000 1.408 93 F CB -0.532 38.376 39.000 -0.153 0.000 1.060 93 F HN 0.236 nan 8.300 nan 0.000 0.534 94 T N 4.394 118.503 114.554 -0.742 0.000 2.753 94 T HA 0.356 4.725 4.350 0.031 0.000 0.297 94 T C -2.436 172.078 174.700 -0.310 0.000 0.981 94 T CA -1.420 60.420 62.100 -0.432 0.000 0.956 94 T CB 1.305 69.886 68.868 -0.478 0.000 0.936 94 T HN -0.079 nan 8.240 nan 0.000 0.463 95 P HA 0.213 nan 4.420 nan 0.000 0.274 95 P C -0.619 176.613 177.300 -0.114 0.000 1.260 95 P CA -0.572 62.440 63.100 -0.146 0.000 0.793 95 P CB 0.577 32.203 31.700 -0.123 0.000 1.048 96 Q N 0.121 119.874 119.800 -0.079 0.000 2.695 96 Q HA 0.230 4.589 4.340 0.031 0.000 0.246 96 Q C 0.576 176.550 176.000 -0.043 0.000 0.961 96 Q CA -0.426 55.350 55.803 -0.045 0.000 0.708 96 Q CB 0.043 28.772 28.738 -0.015 0.000 1.282 96 Q HN 0.652 nan 8.270 nan 0.000 0.482 97 C N 0.932 120.200 119.300 -0.052 0.000 2.432 97 C HA 0.309 4.788 4.460 0.031 0.000 0.280 97 C C 1.682 176.649 174.990 -0.038 0.000 1.353 97 C CA 0.915 59.901 59.018 -0.053 0.000 1.766 97 C CB -1.062 26.639 27.740 -0.065 0.000 1.924 97 C HN 1.061 nan 8.230 nan 0.000 0.509 98 G N 0.624 109.410 108.800 -0.023 0.000 2.184 98 G HA2 -0.308 3.671 3.960 0.031 0.000 0.264 98 G HA3 -0.308 3.671 3.960 0.031 0.000 0.264 98 G C 0.836 175.729 174.900 -0.011 0.000 0.975 98 G CA 0.903 45.997 45.100 -0.011 0.000 0.642 98 G HN 0.653 nan 8.290 nan 0.000 0.536 99 K N -0.743 119.645 120.400 -0.020 0.000 2.464 99 K HA 0.270 4.609 4.320 0.031 0.000 0.206 99 K C 1.691 178.282 176.600 -0.016 0.000 1.186 99 K CA 0.401 56.676 56.287 -0.020 0.000 0.990 99 K CB 0.572 33.052 32.500 -0.032 0.000 1.003 99 K HN 0.678 nan 8.250 nan 0.000 0.562 100 C N 0.307 119.596 119.300 -0.019 0.000 2.470 100 C HA 0.338 4.816 4.460 0.031 0.000 0.350 100 C C 1.882 176.875 174.990 0.005 0.000 1.341 100 C CA -0.732 58.276 59.018 -0.016 0.000 2.440 100 C CB 1.179 28.899 27.740 -0.034 0.000 2.295 100 C HN 0.492 nan 8.230 nan 0.000 0.645 101 R N 0.436 120.943 120.500 0.011 0.000 2.120 101 R HA -0.046 4.312 4.340 0.031 0.000 0.234 101 R C 1.599 177.937 176.300 0.063 0.000 1.123 101 R CA 1.954 58.076 56.100 0.037 0.000 0.975 101 R CB -0.332 29.988 30.300 0.033 0.000 0.866 101 R HN 0.763 nan 8.270 nan 0.000 0.446 102 V N 0.088 120.023 119.914 0.035 0.000 2.323 102 V HA -0.274 3.864 4.120 0.031 0.000 0.244 102 V C 2.502 178.640 176.094 0.073 0.000 1.041 102 V CA 1.679 64.004 62.300 0.042 0.000 1.025 102 V CB -0.493 31.338 31.823 0.014 0.000 0.656 102 V HN 0.521 nan 8.190 nan 0.000 0.451 103 C N 0.001 119.326 119.300 0.042 0.000 2.411 103 C HA -0.107 4.371 4.460 0.031 0.000 0.279 103 C C 2.639 177.665 174.990 0.061 0.000 1.288 103 C CA 0.691 59.736 59.018 0.044 0.000 1.764 103 C CB -0.961 26.788 27.740 0.014 0.000 1.974 103 C HN 0.462 nan 8.230 nan 0.000 0.498 104 K N -0.096 120.342 120.400 0.063 0.000 2.418 104 K HA 0.035 4.374 4.320 0.031 0.000 0.195 104 K C 0.773 177.420 176.600 0.078 0.000 1.035 104 K CA 0.295 56.616 56.287 0.056 0.000 1.003 104 K CB -0.463 32.059 32.500 0.038 0.000 0.793 104 K HN 0.649 nan 8.250 nan 0.000 0.494 105 H N 2.227 121.308 119.070 0.018 0.000 2.652 105 H HA 0.045 4.620 4.556 0.033 0.000 0.349 105 H C -1.715 173.627 175.328 0.024 0.000 1.099 105 H CA -1.478 54.582 56.048 0.020 0.000 1.417 105 H CB 1.729 31.504 29.762 0.022 0.000 1.457 105 H HN -0.186 nan 8.280 nan 0.000 0.568 106 P HA -0.111 nan 4.420 nan 0.000 0.218 106 P C 0.641 178.017 177.300 0.127 0.000 1.149 106 P CA 1.146 64.228 63.100 -0.030 0.000 0.817 106 P CB 0.606 32.237 31.700 -0.115 0.000 0.785 107 E N -0.638 119.779 120.200 0.361 0.000 2.340 107 E HA 0.149 4.518 4.350 0.031 0.000 0.198 107 E C 1.430 178.135 176.600 0.175 0.000 0.961 107 E CA 0.245 56.788 56.400 0.239 0.000 0.905 107 E CB -0.628 29.206 29.700 0.223 0.000 0.884 107 E HN 0.126 nan 8.360 nan 0.000 0.491 108 G N 2.554 111.469 108.800 0.192 0.000 2.491 108 G HA2 0.134 4.113 3.960 0.031 0.000 0.242 108 G HA3 0.134 4.113 3.960 0.031 0.000 0.242 108 G C 0.566 175.523 174.900 0.096 0.000 1.266 108 G CA -0.067 45.063 45.100 0.050 0.000 0.844 108 G HN 0.192 nan 8.290 nan 0.000 0.571 109 N N 0.141 118.905 118.700 0.107 0.000 2.067 109 N HA 0.009 4.768 4.740 0.031 0.000 0.227 109 N C -0.061 175.553 175.510 0.174 0.000 1.348 109 N CA -0.466 52.666 53.050 0.136 0.000 0.879 109 N CB 0.273 38.857 38.487 0.162 0.000 1.109 109 N HN 0.296 nan 8.380 nan 0.000 0.501 110 F N 3.343 123.292 119.950 -0.002 0.000 2.626 110 F HA 0.338 4.886 4.527 0.035 0.000 0.353 110 F C 0.575 176.363 175.800 -0.021 0.000 1.230 110 F CA -1.550 56.443 58.000 -0.011 0.000 1.298 110 F CB -0.685 38.307 39.000 -0.013 0.000 1.670 110 F HN 0.114 nan 8.300 nan 0.000 0.633 111 C N 5.292 124.509 119.300 -0.139 0.000 2.502 111 C HA -0.042 4.436 4.460 0.031 0.000 0.404 111 C C 2.023 176.829 174.990 -0.307 0.000 1.409 111 C CA -0.219 58.696 59.018 -0.172 0.000 1.648 111 C CB -0.725 26.934 27.740 -0.136 0.000 2.571 111 C HN 0.887 nan 8.230 nan 0.000 0.601 112 L N 4.387 125.488 121.223 -0.203 0.000 2.456 112 L HA -0.039 4.320 4.340 0.031 0.000 0.224 112 L C 2.248 179.002 176.870 -0.194 0.000 1.148 112 L CA 1.021 55.739 54.840 -0.203 0.000 0.825 112 L CB -0.473 41.519 42.059 -0.112 0.000 0.937 112 L HN 0.699 nan 8.230 nan 0.000 0.450 113 K N 0.813 121.106 120.400 -0.178 0.000 2.487 113 K HA 0.032 4.371 4.320 0.031 0.000 0.192 113 K C 0.263 176.759 176.600 -0.174 0.000 1.027 113 K CA -0.083 56.115 56.287 -0.148 0.000 1.054 113 K CB -0.659 31.773 32.500 -0.114 0.000 0.824 113 K HN 0.513 nan 8.250 nan 0.000 0.510 114 N N 0.638 119.180 118.700 -0.264 0.000 2.416 114 N HA -0.103 4.656 4.740 0.031 0.000 0.246 114 N C 0.027 175.439 175.510 -0.163 0.000 1.260 114 N CA 0.094 52.990 53.050 -0.257 0.000 0.897 114 N CB 0.528 38.718 38.487 -0.493 0.000 1.110 114 N HN -0.214 nan 8.380 nan 0.000 0.439 115 D N 0.367 120.708 120.400 -0.098 0.000 2.525 115 D HA 0.199 4.858 4.640 0.031 0.000 0.229 115 D C 0.253 176.542 176.300 -0.019 0.000 1.202 115 D CA -0.123 53.845 54.000 -0.052 0.000 0.828 115 D CB -0.020 40.757 40.800 -0.038 0.000 1.008 115 D HN 0.513 nan 8.370 nan 0.000 0.493 116 L N -0.298 120.935 121.223 0.016 0.000 2.269 116 L HA 0.080 4.439 4.340 0.031 0.000 0.200 116 L C 2.517 179.475 176.870 0.148 0.000 1.069 116 L CA 0.957 55.864 54.840 0.112 0.000 0.804 116 L CB -0.820 41.414 42.059 0.291 0.000 0.987 116 L HN 0.102 nan 8.230 nan 0.000 0.468 117 S N -0.807 115.008 115.700 0.192 0.000 2.368 117 S HA -0.076 4.412 4.470 0.031 0.000 0.225 117 S C 1.034 175.682 174.600 0.080 0.000 1.030 117 S CA 0.868 59.173 58.200 0.175 0.000 0.999 117 S CB -0.245 63.088 63.200 0.222 0.000 0.844 117 S HN 0.275 nan 8.310 nan 0.000 0.459 118 M N 2.657 122.284 119.600 0.046 0.000 1.962 118 M HA 0.371 4.869 4.480 0.031 0.000 0.227 118 M C -2.966 173.345 176.300 0.018 0.000 0.890 118 M CA -1.420 53.897 55.300 0.027 0.000 0.843 118 M CB 2.378 34.989 32.600 0.018 0.000 1.894 118 M HN 0.092 nan 8.290 nan 0.000 0.359 119 P HA 0.193 nan 4.420 nan 0.000 0.271 119 P C -0.379 176.930 177.300 0.016 0.000 1.220 119 P CA -0.014 63.100 63.100 0.023 0.000 0.768 119 P CB 1.282 33.008 31.700 0.042 0.000 0.848 120 R N 1.855 122.372 120.500 0.028 0.000 2.225 120 R HA 0.190 4.549 4.340 0.031 0.000 0.194 120 R C 1.239 177.600 176.300 0.100 0.000 0.957 120 R CA 0.511 56.640 56.100 0.049 0.000 1.042 120 R CB -0.178 30.153 30.300 0.051 0.000 1.004 120 R HN 0.771 nan 8.270 nan 0.000 0.509 121 G N 2.304 111.181 108.800 0.128 0.000 2.246 121 G HA2 -0.284 3.695 3.960 0.031 0.000 0.273 121 G HA3 -0.284 3.695 3.960 0.031 0.000 0.273 121 G C 0.102 175.224 174.900 0.369 0.000 1.055 121 G CA 0.751 46.011 45.100 0.267 0.000 0.851 121 G HN 0.472 nan 8.290 nan 0.000 0.500 122 T N -3.549 111.105 114.554 0.167 0.000 2.831 122 T HA 0.799 5.168 4.350 0.031 0.000 0.287 122 T C 0.730 175.299 174.700 -0.217 0.000 1.070 122 T CA -1.109 60.998 62.100 0.011 0.000 1.010 122 T CB 1.619 70.501 68.868 0.023 0.000 1.264 122 T HN 0.153 nan 8.240 nan 0.000 0.532 123 M N 1.370 120.735 119.600 -0.392 0.000 2.113 123 M HA 0.196 4.695 4.480 0.031 0.000 0.288 123 M C 1.773 177.981 176.300 -0.152 0.000 1.225 123 M CA -0.166 54.944 55.300 -0.317 0.000 1.148 123 M CB 0.041 32.460 32.600 -0.301 0.000 1.388 123 M HN 0.732 nan 8.290 nan 0.000 0.469 124 Q N 1.081 120.812 119.800 -0.115 0.000 2.181 124 Q HA -0.183 4.176 4.340 0.031 0.000 0.205 124 Q C 1.040 177.002 176.000 -0.063 0.000 0.980 124 Q CA 1.771 57.527 55.803 -0.079 0.000 0.862 124 Q CB -0.492 28.205 28.738 -0.069 0.000 0.905 124 Q HN 0.726 nan 8.270 nan 0.000 0.429 125 D N -1.258 119.104 120.400 -0.064 0.000 2.336 125 D HA 0.033 4.692 4.640 0.031 0.000 0.229 125 D C 1.001 177.278 176.300 -0.038 0.000 1.061 125 D CA 0.807 54.781 54.000 -0.044 0.000 0.875 125 D CB -0.241 40.537 40.800 -0.038 0.000 0.904 125 D HN 0.270 nan 8.370 nan 0.000 0.525 126 G N -0.145 108.630 108.800 -0.042 0.000 2.143 126 G HA2 -0.246 3.733 3.960 0.031 0.000 0.249 126 G HA3 -0.246 3.733 3.960 0.031 0.000 0.249 126 G C 0.401 175.294 174.900 -0.011 0.000 0.981 126 G CA 0.718 45.807 45.100 -0.018 0.000 0.665 126 G HN 0.869 nan 8.290 nan 0.000 0.528 127 T N -2.715 111.818 114.554 -0.036 0.000 2.910 127 T HA 0.786 5.154 4.350 0.031 0.000 0.287 127 T C -0.118 174.560 174.700 -0.037 0.000 1.050 127 T CA 0.273 62.359 62.100 -0.024 0.000 1.011 127 T CB 2.257 71.111 68.868 -0.023 0.000 1.195 127 T HN 1.142 nan 8.240 nan 0.000 0.540 128 S N -0.821 114.894 115.700 0.026 0.000 2.501 128 S HA 0.468 4.957 4.470 0.031 0.000 0.301 128 S C 0.609 175.276 174.600 0.113 0.000 1.096 128 S CA -0.943 57.352 58.200 0.160 0.000 1.063 128 S CB 1.032 64.345 63.200 0.189 0.000 1.042 128 S HN 0.648 nan 8.310 nan 0.000 0.494 129 R N 2.019 122.618 120.500 0.164 0.000 2.317 129 R HA 0.223 4.582 4.340 0.031 0.000 0.208 129 R C -0.896 175.240 176.300 -0.273 0.000 0.914 129 R CA 0.279 56.285 56.100 -0.157 0.000 1.060 129 R CB -0.405 29.725 30.300 -0.283 0.000 1.015 129 R HN 0.503 nan 8.270 nan 0.000 0.498 130 F N 0.386 120.346 119.950 0.015 0.000 2.495 130 F HA 0.348 4.893 4.527 0.031 0.000 0.327 130 F C 0.735 176.519 175.800 -0.027 0.000 1.103 130 F CA -1.036 56.935 58.000 -0.050 0.000 0.949 130 F CB 1.839 40.748 39.000 -0.153 0.000 1.142 130 F HN -0.216 nan 8.300 nan 0.000 0.457 131 T N -0.787 113.882 114.554 0.191 0.000 2.900 131 T HA 0.657 5.026 4.350 0.031 0.000 0.295 131 T C -1.344 173.426 174.700 0.117 0.000 1.044 131 T CA -0.840 61.334 62.100 0.122 0.000 0.995 131 T CB 1.490 70.414 68.868 0.094 0.000 1.072 131 T HN 0.848 nan 8.240 nan 0.000 0.473 132 C N 3.853 123.232 119.300 0.131 0.000 2.642 132 C HA 0.690 5.168 4.460 0.031 0.000 0.344 132 C C 0.654 175.808 174.990 0.272 0.000 1.110 132 C CA -0.442 58.684 59.018 0.180 0.000 1.298 132 C CB -0.058 27.761 27.740 0.132 0.000 1.827 132 C HN 1.195 nan 8.230 nan 0.000 0.467 133 R N 3.861 124.486 120.500 0.209 0.000 3.758 133 R HA -0.189 4.170 4.340 0.031 0.000 0.299 133 R C 1.161 177.534 176.300 0.121 0.000 1.182 133 R CA 1.187 57.380 56.100 0.155 0.000 0.809 133 R CB -2.025 28.364 30.300 0.148 0.000 1.249 133 R HN 2.116 nan 8.270 nan 0.000 0.497 134 G N -0.856 108.011 108.800 0.112 0.000 2.184 134 G HA2 -0.341 3.637 3.960 0.031 0.000 0.264 134 G HA3 -0.341 3.637 3.960 0.031 0.000 0.264 134 G C 0.022 174.980 174.900 0.096 0.000 0.975 134 G CA 0.821 45.973 45.100 0.086 0.000 0.642 134 G HN 0.208 nan 8.290 nan 0.000 0.536 135 K N 0.718 121.201 120.400 0.139 0.000 2.156 135 K HA 0.584 4.923 4.320 0.031 0.000 0.250 135 K C -2.602 174.066 176.600 0.112 0.000 0.955 135 K CA -2.319 54.051 56.287 0.139 0.000 0.855 135 K CB 2.007 34.644 32.500 0.228 0.000 1.101 135 K HN 0.075 nan 8.250 nan 0.000 0.434 136 P HA 0.263 nan 4.420 nan 0.000 0.275 136 P C -0.443 176.843 177.300 -0.023 0.000 1.227 136 P CA -0.287 62.824 63.100 0.020 0.000 0.781 136 P CB 0.608 32.294 31.700 -0.023 0.000 0.906 137 I N 2.846 123.404 120.570 -0.020 0.000 2.433 137 I HA 0.288 4.477 4.170 0.031 0.000 0.292 137 I C 1.064 177.175 176.117 -0.010 0.000 1.001 137 I CA -0.838 60.423 61.300 -0.066 0.000 1.119 137 I CB 0.713 38.629 38.000 -0.140 0.000 1.289 137 I HN 0.367 nan 8.210 nan 0.000 0.438 138 H N 4.671 123.791 119.070 0.084 0.000 2.690 138 H HA 0.230 4.806 4.556 0.033 0.000 0.365 138 H C 0.116 175.574 175.328 0.218 0.000 1.142 138 H CA 0.158 56.316 56.048 0.184 0.000 1.417 138 H CB 0.930 30.779 29.762 0.145 0.000 1.446 138 H HN 0.477 nan 8.280 nan 0.000 0.599 139 H N 0.891 120.185 119.070 0.374 0.000 2.544 139 H HA 0.072 4.646 4.556 0.031 0.000 0.365 139 H C -0.559 174.972 175.328 0.338 0.000 1.268 139 H CA -0.021 56.246 56.048 0.365 0.000 1.400 139 H CB 1.002 30.935 29.762 0.285 0.000 1.538 139 H HN 0.332 nan 8.280 nan 0.000 0.597 140 F N 1.532 121.622 119.950 0.234 0.000 2.539 140 F HA 0.188 4.733 4.527 0.029 0.000 0.328 140 F C 0.006 175.870 175.800 0.107 0.000 1.148 140 F CA -0.949 57.119 58.000 0.114 0.000 0.940 140 F CB 0.069 39.091 39.000 0.037 0.000 1.194 140 F HN 0.565 nan 8.300 nan 0.000 0.438 141 L N 6.036 127.063 121.223 -0.327 0.000 4.001 141 L HA -0.290 4.069 4.340 0.031 0.000 0.413 141 L C 1.201 178.021 176.870 -0.083 0.000 1.185 141 L CA 0.847 55.491 54.840 -0.326 0.000 0.963 141 L CB -2.062 39.626 42.059 -0.620 0.000 1.976 141 L HN 1.200 nan 8.230 nan 0.000 0.939 142 G N -1.161 107.651 108.800 0.019 0.000 2.168 142 G HA2 -0.394 3.584 3.960 0.031 0.000 0.263 142 G HA3 -0.394 3.584 3.960 0.031 0.000 0.263 142 G C 0.690 175.657 174.900 0.113 0.000 0.977 142 G CA 1.447 46.575 45.100 0.047 0.000 0.659 142 G HN 0.707 nan 8.290 nan 0.000 0.533 143 T N -4.388 110.253 114.554 0.145 0.000 3.138 143 T HA 0.454 4.823 4.350 0.031 0.000 0.245 143 T C 1.233 176.061 174.700 0.214 0.000 0.982 143 T CA 1.180 63.372 62.100 0.153 0.000 1.134 143 T CB 0.123 69.064 68.868 0.123 0.000 1.032 143 T HN 1.333 nan 8.240 nan 0.000 0.442 144 S N 2.067 117.907 115.700 0.232 0.000 3.436 144 S HA -0.139 4.349 4.470 0.031 0.000 0.393 144 S C 0.937 175.608 174.600 0.119 0.000 0.914 144 S CA 0.746 59.062 58.200 0.193 0.000 1.317 144 S CB -1.787 61.579 63.200 0.276 0.000 0.920 144 S HN 1.069 nan 8.310 nan 0.000 0.564 145 T N -2.469 112.118 114.554 0.054 0.000 3.107 145 T HA 0.225 4.594 4.350 0.031 0.000 0.249 145 T C 0.449 175.303 174.700 0.257 0.000 1.096 145 T CA -0.008 62.141 62.100 0.082 0.000 1.012 145 T CB -0.185 68.729 68.868 0.076 0.000 0.977 145 T HN 0.329 nan 8.240 nan 0.000 0.527 146 F N 2.953 122.981 119.950 0.130 0.000 2.733 146 F HA 0.658 5.203 4.527 0.031 0.000 0.344 146 F C 0.791 176.674 175.800 0.139 0.000 1.179 146 F CA -1.485 56.646 58.000 0.219 0.000 1.316 146 F CB -1.219 37.869 39.000 0.147 0.000 1.577 146 F HN 0.185 nan 8.300 nan 0.000 0.591 147 S N -0.592 115.152 115.700 0.074 0.000 2.537 147 S HA 0.278 4.767 4.470 0.031 0.000 0.271 147 S C 0.641 174.945 174.600 -0.494 0.000 1.148 147 S CA -0.521 57.624 58.200 -0.092 0.000 0.868 147 S CB 1.411 64.582 63.200 -0.049 0.000 1.115 147 S HN 0.374 nan 8.310 nan 0.000 0.461 148 Q N 0.947 120.521 119.800 -0.376 0.000 2.181 148 Q HA -0.030 4.329 4.340 0.031 0.000 0.205 148 Q C -0.648 174.945 176.000 -0.679 0.000 0.980 148 Q CA 1.528 56.977 55.803 -0.590 0.000 0.862 148 Q CB 0.031 28.695 28.738 -0.124 0.000 0.905 148 Q HN 0.653 nan 8.270 nan 0.000 0.429 149 Y N -1.545 118.641 120.300 -0.190 0.000 2.477 149 Y HA 0.416 4.985 4.550 0.031 0.000 0.347 149 Y C -0.082 175.839 175.900 0.035 0.000 0.981 149 Y CA -0.713 57.331 58.100 -0.094 0.000 1.033 149 Y CB 2.413 40.856 38.460 -0.029 0.000 1.245 149 Y HN -0.308 nan 8.280 nan 0.000 0.455 150 T N 1.557 116.209 114.554 0.163 0.000 2.887 150 T HA 0.802 5.170 4.350 0.031 0.000 0.292 150 T C -1.797 172.965 174.700 0.103 0.000 1.087 150 T CA -0.561 61.674 62.100 0.225 0.000 1.009 150 T CB 1.186 70.188 68.868 0.223 0.000 1.203 150 T HN 0.337 nan 8.240 nan 0.000 0.518 151 V N 3.209 123.144 119.914 0.035 0.000 2.540 151 V HA 0.752 4.890 4.120 0.031 0.000 0.302 151 V C -0.162 175.961 176.094 0.049 0.000 1.035 151 V CA -0.671 61.630 62.300 0.003 0.000 0.873 151 V CB 1.370 33.148 31.823 -0.075 0.000 0.992 151 V HN 0.853 nan 8.190 nan 0.000 0.428 152 V N 0.344 120.274 119.914 0.027 0.000 2.962 152 V HA 0.678 4.817 4.120 0.031 0.000 0.313 152 V C -0.437 175.651 176.094 -0.009 0.000 1.099 152 V CA -0.848 61.464 62.300 0.021 0.000 0.971 152 V CB 2.175 34.017 31.823 0.031 0.000 1.028 152 V HN 0.738 nan 8.190 nan 0.000 0.430 153 D N 1.822 122.207 120.400 -0.025 0.000 2.382 153 D HA 0.067 4.725 4.640 0.031 0.000 0.240 153 D C 0.914 177.210 176.300 -0.007 0.000 1.146 153 D CA 0.491 54.479 54.000 -0.020 0.000 0.897 153 D CB 1.883 42.659 40.800 -0.040 0.000 1.197 153 D HN 0.945 nan 8.370 nan 0.000 0.432 154 E N 1.339 121.548 120.200 0.015 0.000 2.118 154 E HA -0.199 4.169 4.350 0.031 0.000 0.195 154 E C 1.971 178.568 176.600 -0.006 0.000 0.992 154 E CA 0.937 57.348 56.400 0.019 0.000 0.804 154 E CB -0.056 29.681 29.700 0.061 0.000 0.741 154 E HN 0.615 nan 8.360 nan 0.000 0.458 155 I N -1.885 118.670 120.570 -0.024 0.000 3.083 155 I HA -0.017 4.172 4.170 0.031 0.000 0.273 155 I C 1.033 177.118 176.117 -0.053 0.000 1.297 155 I CA 0.733 62.008 61.300 -0.041 0.000 1.452 155 I CB 0.286 38.251 38.000 -0.057 0.000 1.078 155 I HN -0.126 nan 8.210 nan 0.000 0.484 156 S N 0.544 116.216 115.700 -0.047 0.000 2.588 156 S HA 0.431 4.920 4.470 0.031 0.000 0.245 156 S C -0.101 174.475 174.600 -0.040 0.000 1.021 156 S CA -0.310 57.855 58.200 -0.057 0.000 1.006 156 S CB 0.600 63.772 63.200 -0.048 0.000 0.830 156 S HN 0.296 nan 8.310 nan 0.000 0.468 157 V N 1.186 121.082 119.914 -0.030 0.000 2.888 157 V HA 0.868 5.006 4.120 0.031 0.000 0.309 157 V C -1.641 174.445 176.094 -0.014 0.000 1.114 157 V CA -0.639 61.651 62.300 -0.018 0.000 0.940 157 V CB 1.942 33.761 31.823 -0.006 0.000 1.021 157 V HN 0.259 nan 8.190 nan 0.000 0.426 158 A N 5.263 128.078 122.820 -0.008 0.000 2.355 158 A HA 0.724 5.063 4.320 0.031 0.000 0.317 158 A C -0.610 176.978 177.584 0.006 0.000 1.094 158 A CA -0.764 51.274 52.037 0.001 0.000 0.764 158 A CB 1.402 20.406 19.000 0.007 0.000 1.230 158 A HN 0.878 nan 8.150 nan 0.000 0.448 159 K N 2.533 122.938 120.400 0.007 0.000 2.368 159 K HA 0.481 4.820 4.320 0.031 0.000 0.282 159 K C -0.327 176.280 176.600 0.011 0.000 1.035 159 K CA -0.079 56.213 56.287 0.008 0.000 0.973 159 K CB 0.184 32.689 32.500 0.008 0.000 0.957 159 K HN 0.703 nan 8.250 nan 0.000 0.474 160 I N -0.829 119.748 120.570 0.011 0.000 3.170 160 I HA 0.365 4.554 4.170 0.031 0.000 0.312 160 I C -0.210 175.916 176.117 0.014 0.000 1.085 160 I CA -1.181 60.128 61.300 0.015 0.000 0.999 160 I CB 1.429 39.440 38.000 0.018 0.000 1.233 160 I HN 0.524 nan 8.210 nan 0.000 0.467 161 D N 1.687 122.098 120.400 0.017 0.000 2.533 161 D HA 0.009 4.667 4.640 0.031 0.000 0.236 161 D C 1.101 177.408 176.300 0.012 0.000 1.137 161 D CA 0.650 54.658 54.000 0.013 0.000 0.867 161 D CB 1.697 42.506 40.800 0.015 0.000 1.170 161 D HN 0.755 nan 8.370 nan 0.000 0.474 162 A N 3.774 126.598 122.820 0.007 0.000 2.070 162 A HA -0.050 4.288 4.320 0.031 0.000 0.220 162 A C 1.811 179.399 177.584 0.006 0.000 1.159 162 A CA 1.636 53.677 52.037 0.005 0.000 0.656 162 A CB -0.054 18.948 19.000 0.003 0.000 0.800 162 A HN 0.608 nan 8.150 nan 0.000 0.453 163 A N 0.139 122.963 122.820 0.007 0.000 2.345 163 A HA 0.408 4.747 4.320 0.031 0.000 0.225 163 A C 1.192 178.787 177.584 0.019 0.000 1.243 163 A CA 0.545 52.586 52.037 0.007 0.000 0.875 163 A CB -0.599 18.399 19.000 -0.003 0.000 0.929 163 A HN 0.658 nan 8.150 nan 0.000 0.502 164 S N 1.135 116.853 115.700 0.029 0.000 2.580 164 S HA 0.449 4.938 4.470 0.031 0.000 0.274 164 S C -2.767 171.863 174.600 0.050 0.000 1.329 164 S CA -1.308 56.926 58.200 0.057 0.000 1.036 164 S CB 0.625 63.863 63.200 0.063 0.000 0.919 164 S HN 0.223 nan 8.310 nan 0.000 0.515 165 P HA 0.275 nan 4.420 nan 0.000 0.283 165 P C 0.475 177.787 177.300 0.019 0.000 1.412 165 P CA -0.514 62.619 63.100 0.055 0.000 0.912 165 P CB 0.546 32.303 31.700 0.094 0.000 1.132 166 L N 2.527 123.756 121.223 0.011 0.000 2.191 166 L HA -0.164 4.195 4.340 0.031 0.000 0.212 166 L C 2.395 179.264 176.870 -0.003 0.000 1.103 166 L CA 1.297 56.137 54.840 0.000 0.000 0.769 166 L CB -0.799 41.266 42.059 0.009 0.000 0.908 166 L HN 0.350 nan 8.230 nan 0.000 0.438 167 E N 1.153 121.356 120.200 0.004 0.000 2.418 167 E HA -0.183 4.186 4.350 0.031 0.000 0.197 167 E C 1.398 177.985 176.600 -0.022 0.000 1.026 167 E CA 1.041 57.443 56.400 0.003 0.000 0.862 167 E CB 0.074 29.781 29.700 0.011 0.000 0.799 167 E HN 0.532 nan 8.360 nan 0.000 0.518 168 K N 0.434 120.800 120.400 -0.056 0.000 2.273 168 K HA 0.067 4.405 4.320 0.031 0.000 0.206 168 K C 2.195 178.644 176.600 -0.252 0.000 1.072 168 K CA 0.882 57.084 56.287 -0.141 0.000 0.953 168 K CB 0.230 32.649 32.500 -0.136 0.000 1.043 168 K HN 0.088 nan 8.250 nan 0.000 0.477 169 V N 0.722 120.479 119.914 -0.262 0.000 3.305 169 V HA -0.154 3.985 4.120 0.031 0.000 0.269 169 V C 2.346 178.375 176.094 -0.108 0.000 1.157 169 V CA 1.022 63.156 62.300 -0.277 0.000 1.157 169 V CB -1.600 30.095 31.823 -0.213 0.000 0.772 169 V HN 0.452 nan 8.190 nan 0.000 0.498 170 C N 0.012 119.279 119.300 -0.055 0.000 2.403 170 C HA -0.128 4.351 4.460 0.031 0.000 0.279 170 C C 2.406 177.412 174.990 0.025 0.000 1.269 170 C CA 0.843 59.863 59.018 0.003 0.000 1.774 170 C CB -1.959 25.796 27.740 0.024 0.000 1.993 170 C HN 0.576 nan 8.230 nan 0.000 0.496 171 L N 0.500 121.722 121.223 -0.001 0.000 2.275 171 L HA -0.011 4.348 4.340 0.031 0.000 0.215 171 L C 2.650 179.604 176.870 0.140 0.000 1.119 171 L CA 1.152 56.027 54.840 0.059 0.000 0.790 171 L CB -0.506 41.574 42.059 0.035 0.000 0.919 171 L HN 0.347 nan 8.230 nan 0.000 0.443 172 I N -0.062 120.568 120.570 0.100 0.000 2.756 172 I HA -0.144 4.045 4.170 0.031 0.000 0.262 172 I C 2.383 178.672 176.117 0.286 0.000 1.225 172 I CA 0.977 62.385 61.300 0.180 0.000 1.472 172 I CB -0.473 37.583 38.000 0.093 0.000 1.094 172 I HN 0.238 nan 8.210 nan 0.000 0.454 173 G N -0.890 108.055 108.800 0.243 0.000 2.598 173 G HA2 -0.146 3.833 3.960 0.031 0.000 0.215 173 G HA3 -0.146 3.833 3.960 0.031 0.000 0.215 173 G C 1.145 176.342 174.900 0.494 0.000 1.131 173 G CA 0.854 46.129 45.100 0.293 0.000 0.785 173 G HN 0.496 nan 8.290 nan 0.000 0.539 174 C N -2.502 117.090 119.300 0.487 0.000 3.251 174 C HA 0.467 4.946 4.460 0.031 0.000 0.224 174 C C 2.851 178.089 174.990 0.413 0.000 2.525 174 C CA 1.474 60.871 59.018 0.631 0.000 1.189 174 C CB -0.362 27.639 27.740 0.435 0.000 1.338 174 C HN 0.313 nan 8.230 nan 0.000 0.697 175 G N 0.270 109.223 108.800 0.255 0.000 2.404 175 G HA2 -0.126 3.852 3.960 0.031 0.000 0.215 175 G HA3 -0.126 3.852 3.960 0.031 0.000 0.215 175 G C 1.346 176.320 174.900 0.122 0.000 1.174 175 G CA 1.366 46.573 45.100 0.179 0.000 0.780 175 G HN 0.600 nan 8.290 nan 0.000 0.537 176 F N 2.331 122.301 119.950 0.033 0.000 2.075 176 F HA -0.095 4.452 4.527 0.033 0.000 0.297 176 F C 2.905 178.664 175.800 -0.069 0.000 1.113 176 F CA 2.039 60.009 58.000 -0.049 0.000 1.218 176 F CB -0.392 38.528 39.000 -0.133 0.000 0.984 176 F HN 0.152 nan 8.300 nan 0.000 0.472 177 S N -0.312 115.274 115.700 -0.191 0.000 2.382 177 S HA -0.192 4.297 4.470 0.031 0.000 0.228 177 S C 1.939 176.380 174.600 -0.265 0.000 1.027 177 S CA 1.713 59.710 58.200 -0.339 0.000 0.991 177 S CB -0.777 62.130 63.200 -0.488 0.000 0.823 177 S HN 0.505 nan 8.310 nan 0.000 0.469 178 T N 1.600 116.057 114.554 -0.160 0.000 2.674 178 T HA -0.058 4.311 4.350 0.031 0.000 0.265 178 T C 2.089 176.725 174.700 -0.107 0.000 1.039 178 T CA 1.462 63.533 62.100 -0.049 0.000 1.150 178 T CB -0.873 68.091 68.868 0.160 0.000 0.864 178 T HN 0.553 nan 8.240 nan 0.000 0.427 179 G N -0.510 108.203 108.800 -0.144 0.000 2.402 179 G HA2 -0.191 3.788 3.960 0.031 0.000 0.216 179 G HA3 -0.191 3.788 3.960 0.031 0.000 0.216 179 G C 1.400 176.137 174.900 -0.272 0.000 1.162 179 G CA 0.507 45.499 45.100 -0.179 0.000 0.777 179 G HN 0.506 nan 8.290 nan 0.000 0.539 180 Y N 1.773 121.738 120.300 -0.559 0.000 2.145 180 Y HA -0.051 4.518 4.550 0.031 0.000 0.286 180 Y C 2.829 178.522 175.900 -0.344 0.000 1.145 180 Y CA 1.825 59.593 58.100 -0.554 0.000 1.148 180 Y CB -0.401 37.423 38.460 -1.061 0.000 0.981 180 Y HN 0.143 nan 8.280 nan 0.000 0.507 181 G N -1.472 107.229 108.800 -0.164 0.000 2.408 181 G HA2 -0.222 3.756 3.960 0.031 0.000 0.217 181 G HA3 -0.222 3.756 3.960 0.031 0.000 0.217 181 G C 1.824 176.492 174.900 -0.386 0.000 1.150 181 G CA 0.974 45.788 45.100 -0.477 0.000 0.776 181 G HN 0.427 nan 8.290 nan 0.000 0.542 182 S N 0.963 116.516 115.700 -0.244 0.000 2.383 182 S HA -0.067 4.422 4.470 0.031 0.000 0.229 182 S C 2.719 177.312 174.600 -0.011 0.000 1.030 182 S CA 1.313 59.461 58.200 -0.086 0.000 1.002 182 S CB -0.285 62.922 63.200 0.011 0.000 0.829 182 S HN 0.599 nan 8.310 nan 0.000 0.467 183 A N 0.691 123.371 122.820 -0.233 0.000 1.855 183 A HA 0.065 4.404 4.320 0.031 0.000 0.213 183 A C 2.287 179.719 177.584 -0.254 0.000 1.195 183 A CA 1.225 53.112 52.037 -0.251 0.000 0.610 183 A CB -0.657 18.043 19.000 -0.501 0.000 0.837 183 A HN 0.344 nan 8.150 nan 0.000 0.444 184 V N -0.296 119.401 119.914 -0.361 0.000 2.788 184 V HA -0.061 4.078 4.120 0.031 0.000 0.251 184 V C 2.351 178.311 176.094 -0.223 0.000 1.068 184 V CA 2.146 64.261 62.300 -0.309 0.000 1.090 184 V CB -0.251 31.350 31.823 -0.371 0.000 0.710 184 V HN 0.682 nan 8.190 nan 0.000 0.467 185 K N -0.599 119.645 120.400 -0.260 0.000 2.306 185 K HA 0.056 4.395 4.320 0.031 0.000 0.200 185 K C 1.890 178.390 176.600 -0.166 0.000 1.083 185 K CA 0.711 56.855 56.287 -0.238 0.000 0.959 185 K CB 0.553 32.789 32.500 -0.441 0.000 0.994 185 K HN 0.197 nan 8.250 nan 0.000 0.492 186 V N 1.223 121.047 119.914 -0.151 0.000 2.300 186 V HA -0.017 4.122 4.120 0.031 0.000 0.241 186 V C 2.357 178.443 176.094 -0.014 0.000 1.034 186 V CA 1.865 64.123 62.300 -0.071 0.000 1.021 186 V CB -0.278 31.513 31.823 -0.053 0.000 0.662 186 V HN 0.435 nan 8.190 nan 0.000 0.458 187 A N -1.014 121.819 122.820 0.021 0.000 1.929 187 A HA -0.106 4.233 4.320 0.031 0.000 0.216 187 A C 1.234 178.784 177.584 -0.056 0.000 1.176 187 A CA 1.125 53.184 52.037 0.037 0.000 0.628 187 A CB -0.355 18.691 19.000 0.077 0.000 0.816 187 A HN 0.614 nan 8.150 nan 0.000 0.444 188 K N -0.942 119.371 120.400 -0.144 0.000 3.239 188 K HA -0.105 4.234 4.320 0.031 0.000 0.270 188 K C -0.472 175.901 176.600 -0.378 0.000 1.049 188 K CA 0.300 56.484 56.287 -0.171 0.000 0.769 188 K CB -2.269 30.201 32.500 -0.050 0.000 1.305 188 K HN 0.248 nan 8.250 nan 0.000 0.469 189 V N 1.516 121.047 119.914 -0.638 0.000 2.720 189 V HA -0.060 4.079 4.120 0.031 0.000 0.307 189 V C 1.372 177.222 176.094 -0.406 0.000 1.071 189 V CA 0.973 62.684 62.300 -0.981 0.000 1.199 189 V CB 0.790 32.255 31.823 -0.597 0.000 0.900 189 V HN 0.532 nan 8.190 nan 0.000 0.494 190 T N 2.783 117.221 114.554 -0.192 0.000 2.943 190 T HA 0.496 4.865 4.350 0.031 0.000 0.284 190 T C -0.332 174.390 174.700 0.037 0.000 1.015 190 T CA -0.907 61.205 62.100 0.020 0.000 1.042 190 T CB 1.113 70.073 68.868 0.153 0.000 1.055 190 T HN 0.616 nan 8.240 nan 0.000 0.500 191 Q N 0.324 120.139 119.800 0.026 0.000 2.300 191 Q HA 0.402 4.760 4.340 0.031 0.000 0.280 191 Q C 1.388 177.416 176.000 0.046 0.000 1.033 191 Q CA 1.063 56.882 55.803 0.027 0.000 0.903 191 Q CB 0.395 29.144 28.738 0.018 0.000 1.195 191 Q HN 1.233 nan 8.270 nan 0.000 0.386 192 G N 1.601 110.429 108.800 0.047 0.000 2.179 192 G HA2 -0.313 3.666 3.960 0.031 0.000 0.260 192 G HA3 -0.313 3.666 3.960 0.031 0.000 0.260 192 G C 0.221 175.166 174.900 0.074 0.000 0.977 192 G CA 0.292 45.422 45.100 0.049 0.000 0.641 192 G HN 0.732 nan 8.290 nan 0.000 0.533 193 S N -0.720 115.051 115.700 0.119 0.000 2.645 193 S HA 0.715 5.204 4.470 0.031 0.000 0.266 193 S C 0.089 174.787 174.600 0.162 0.000 1.258 193 S CA 0.431 58.739 58.200 0.181 0.000 0.990 193 S CB 1.888 65.316 63.200 0.380 0.000 0.967 193 S HN 0.539 nan 8.310 nan 0.000 0.556 194 T N 1.188 115.844 114.554 0.169 0.000 2.779 194 T HA 0.548 4.917 4.350 0.031 0.000 0.280 194 T C -0.589 174.230 174.700 0.199 0.000 0.987 194 T CA -0.432 61.751 62.100 0.137 0.000 0.966 194 T CB 0.108 69.025 68.868 0.081 0.000 0.933 194 T HN 0.765 nan 8.240 nan 0.000 0.442 195 C N 2.755 122.175 119.300 0.201 0.000 2.493 195 C HA 0.942 5.421 4.460 0.031 0.000 0.326 195 C C 0.377 175.484 174.990 0.195 0.000 1.200 195 C CA -0.850 58.335 59.018 0.279 0.000 1.739 195 C CB 0.846 28.781 27.740 0.325 0.000 2.300 195 C HN 1.002 nan 8.230 nan 0.000 0.500 196 A N 1.818 124.785 122.820 0.245 0.000 2.330 196 A HA 0.789 5.128 4.320 0.031 0.000 0.313 196 A C -1.137 176.631 177.584 0.306 0.000 1.124 196 A CA -0.288 51.847 52.037 0.164 0.000 0.774 196 A CB 0.872 19.944 19.000 0.121 0.000 1.198 196 A HN 0.735 nan 8.150 nan 0.000 0.465 197 V N 2.927 122.933 119.914 0.154 0.000 2.376 197 V HA 0.378 4.517 4.120 0.031 0.000 0.287 197 V C -1.195 174.974 176.094 0.125 0.000 1.015 197 V CA -0.267 62.171 62.300 0.231 0.000 0.834 197 V CB 0.696 32.576 31.823 0.094 0.000 1.001 197 V HN 0.703 nan 8.190 nan 0.000 0.428 198 F N 3.119 123.158 119.950 0.148 0.000 2.390 198 F HA 0.706 5.258 4.527 0.042 0.000 0.361 198 F C 0.970 176.842 175.800 0.121 0.000 1.124 198 F CA -0.089 57.985 58.000 0.122 0.000 1.149 198 F CB 1.250 40.318 39.000 0.113 0.000 1.160 198 F HN 0.763 nan 8.300 nan 0.000 0.501 199 G N 4.055 112.992 108.800 0.227 0.000 3.338 199 G HA2 -0.117 3.861 3.960 0.031 0.000 0.686 199 G HA3 -0.117 3.861 3.960 0.031 0.000 0.686 199 G C -0.773 174.211 174.900 0.140 0.000 1.053 199 G CA -1.087 44.122 45.100 0.181 0.000 0.852 199 G HN 0.685 nan 8.290 nan 0.000 0.545 200 L N 2.621 123.921 121.223 0.129 0.000 3.154 200 L HA 0.443 4.801 4.340 0.031 0.000 0.266 200 L C 1.596 178.524 176.870 0.096 0.000 1.300 200 L CA 0.056 54.965 54.840 0.115 0.000 1.028 200 L CB 0.206 42.358 42.059 0.155 0.000 1.412 200 L HN 0.767 nan 8.230 nan 0.000 0.564 201 G N -0.489 108.364 108.800 0.088 0.000 2.508 201 G HA2 0.328 4.307 3.960 0.031 0.000 0.278 201 G HA3 0.328 4.307 3.960 0.031 0.000 0.278 201 G C 1.065 176.008 174.900 0.071 0.000 1.389 201 G CA 0.236 45.380 45.100 0.073 0.000 1.050 201 G HN 0.231 nan 8.290 nan 0.000 0.522 202 G N -1.307 107.533 108.800 0.066 0.000 2.440 202 G HA2 -0.167 3.812 3.960 0.031 0.000 0.218 202 G HA3 -0.167 3.812 3.960 0.031 0.000 0.218 202 G C 1.630 176.576 174.900 0.077 0.000 1.154 202 G CA 1.573 46.718 45.100 0.075 0.000 0.767 202 G HN 0.425 nan 8.290 nan 0.000 0.552 203 V N 1.330 121.286 119.914 0.071 0.000 2.379 203 V HA 0.000 4.139 4.120 0.031 0.000 0.245 203 V C 3.116 179.226 176.094 0.027 0.000 1.044 203 V CA 1.864 64.197 62.300 0.056 0.000 1.036 203 V CB -1.083 30.787 31.823 0.078 0.000 0.664 203 V HN 0.424 nan 8.190 nan 0.000 0.453 204 G N -0.131 108.698 108.800 0.048 0.000 2.408 204 G HA2 -0.167 3.812 3.960 0.031 0.000 0.217 204 G HA3 -0.167 3.812 3.960 0.031 0.000 0.217 204 G C 1.599 176.505 174.900 0.011 0.000 1.150 204 G CA 0.699 45.819 45.100 0.033 0.000 0.776 204 G HN 0.455 nan 8.290 nan 0.000 0.542 205 L N 0.811 122.059 121.223 0.042 0.000 2.083 205 L HA -0.078 4.281 4.340 0.031 0.000 0.209 205 L C 3.122 180.020 176.870 0.046 0.000 1.083 205 L CA 1.128 55.999 54.840 0.052 0.000 0.752 205 L CB -0.283 41.825 42.059 0.081 0.000 0.899 205 L HN 0.168 nan 8.230 nan 0.000 0.433 206 S N -0.651 115.069 115.700 0.033 0.000 2.383 206 S HA -0.117 4.371 4.470 0.031 0.000 0.227 206 S C 2.052 176.586 174.600 -0.111 0.000 1.026 206 S CA 0.922 59.120 58.200 -0.004 0.000 0.981 206 S CB -0.122 63.031 63.200 -0.079 0.000 0.818 206 S HN 0.154 nan 8.310 nan 0.000 0.472 207 V N 2.346 122.154 119.914 -0.177 0.000 2.287 207 V HA -0.194 3.945 4.120 0.031 0.000 0.248 207 V C 2.070 177.976 176.094 -0.313 0.000 1.053 207 V CA 1.592 63.677 62.300 -0.358 0.000 1.027 207 V CB -0.692 30.849 31.823 -0.470 0.000 0.646 207 V HN 0.457 nan 8.190 nan 0.000 0.447 208 I N -0.716 119.756 120.570 -0.163 0.000 2.163 208 I HA -0.350 3.839 4.170 0.031 0.000 0.243 208 I C 2.556 178.646 176.117 -0.046 0.000 1.085 208 I CA 1.985 63.229 61.300 -0.092 0.000 1.347 208 I CB -0.363 37.623 38.000 -0.024 0.000 1.044 208 I HN 0.282 nan 8.210 nan 0.000 0.408 209 M N 0.277 119.896 119.600 0.030 0.000 2.082 209 M HA -0.183 4.316 4.480 0.031 0.000 0.258 209 M C 2.389 178.737 176.300 0.080 0.000 1.069 209 M CA 2.257 57.645 55.300 0.148 0.000 1.102 209 M CB -0.977 31.820 32.600 0.328 0.000 1.336 209 M HN 0.398 nan 8.290 nan 0.000 0.404 210 G N -0.688 108.029 108.800 -0.140 0.000 2.402 210 G HA2 -0.189 3.790 3.960 0.031 0.000 0.216 210 G HA3 -0.189 3.790 3.960 0.031 0.000 0.216 210 G C 1.495 176.176 174.900 -0.363 0.000 1.162 210 G CA 0.980 45.733 45.100 -0.577 0.000 0.777 210 G HN 0.481 nan 8.290 nan 0.000 0.539 211 C N 0.127 119.264 119.300 -0.271 0.000 2.429 211 C HA 0.038 4.517 4.460 0.031 0.000 0.277 211 C C 2.732 177.665 174.990 -0.096 0.000 1.262 211 C CA 1.218 60.128 59.018 -0.180 0.000 1.733 211 C CB -0.587 27.077 27.740 -0.128 0.000 2.010 211 C HN 0.590 nan 8.230 nan 0.000 0.483 212 K N 1.287 121.656 120.400 -0.053 0.000 2.057 212 K HA -0.098 4.241 4.320 0.031 0.000 0.206 212 K C 2.124 178.728 176.600 0.007 0.000 1.050 212 K CA 1.542 57.828 56.287 -0.002 0.000 0.935 212 K CB -0.323 32.197 32.500 0.034 0.000 0.715 212 K HN 0.371 nan 8.250 nan 0.000 0.439 213 A N 0.989 123.815 122.820 0.011 0.000 1.978 213 A HA -0.085 4.254 4.320 0.031 0.000 0.220 213 A C 2.214 179.789 177.584 -0.014 0.000 1.170 213 A CA 1.798 53.860 52.037 0.042 0.000 0.636 213 A CB -0.675 18.397 19.000 0.119 0.000 0.810 213 A HN 0.492 nan 8.150 nan 0.000 0.448 214 A N -1.998 120.772 122.820 -0.084 0.000 2.206 214 A HA 0.397 4.736 4.320 0.031 0.000 0.211 214 A C 1.763 179.319 177.584 -0.046 0.000 1.158 214 A CA 1.273 53.256 52.037 -0.089 0.000 0.761 214 A CB -0.818 18.082 19.000 -0.165 0.000 0.801 214 A HN 1.909 nan 8.150 nan 0.000 0.473 215 G N -2.028 106.759 108.800 -0.021 0.000 2.131 215 G HA2 0.144 4.123 3.960 0.031 0.000 0.223 215 G HA3 0.144 4.123 3.960 0.031 0.000 0.223 215 G C 0.399 175.305 174.900 0.010 0.000 0.990 215 G CA 0.164 45.265 45.100 0.001 0.000 0.671 215 G HN 1.570 nan 8.290 nan 0.000 0.521 216 A N -0.083 122.740 122.820 0.006 0.000 2.561 216 A HA 0.679 5.018 4.320 0.031 0.000 0.234 216 A C 1.686 179.294 177.584 0.039 0.000 1.055 216 A CA 1.199 53.259 52.037 0.037 0.000 0.756 216 A CB 0.420 19.447 19.000 0.044 0.000 0.986 216 A HN 1.821 nan 8.150 nan 0.000 0.505 217 A N 2.817 125.667 122.820 0.050 0.000 1.984 217 A HA 0.208 4.547 4.320 0.031 0.000 0.214 217 A C 1.166 178.772 177.584 0.035 0.000 1.173 217 A CA 0.762 52.822 52.037 0.038 0.000 0.673 217 A CB 0.096 19.119 19.000 0.038 0.000 0.830 217 A HN 0.772 nan 8.150 nan 0.000 0.453 218 R N -0.998 119.529 120.500 0.045 0.000 2.621 218 R HA 0.676 5.035 4.340 0.031 0.000 0.284 218 R C -1.816 174.511 176.300 0.045 0.000 0.998 218 R CA -0.324 55.797 56.100 0.035 0.000 0.895 218 R CB 1.862 32.181 30.300 0.031 0.000 1.195 218 R HN 0.212 nan 8.270 nan 0.000 0.450 219 I N 4.618 125.203 120.570 0.024 0.000 2.503 219 I HA 0.337 4.526 4.170 0.031 0.000 0.282 219 I C -0.567 175.543 176.117 -0.012 0.000 1.059 219 I CA -0.452 60.862 61.300 0.023 0.000 1.081 219 I CB 1.747 39.755 38.000 0.013 0.000 1.210 219 I HN 0.436 nan 8.210 nan 0.000 0.450 220 I N 5.439 125.996 120.570 -0.020 0.000 2.297 220 I HA 0.368 4.556 4.170 0.031 0.000 0.291 220 I C 0.974 177.020 176.117 -0.119 0.000 1.033 220 I CA -0.238 61.013 61.300 -0.083 0.000 1.253 220 I CB 1.132 39.078 38.000 -0.091 0.000 1.396 220 I HN 0.587 nan 8.210 nan 0.000 0.476 221 G N 5.713 114.420 108.800 -0.156 0.000 2.372 221 G HA2 0.528 4.506 3.960 0.031 0.000 0.283 221 G HA3 0.528 4.506 3.960 0.031 0.000 0.283 221 G C -0.587 174.176 174.900 -0.229 0.000 1.177 221 G CA -0.243 44.765 45.100 -0.152 0.000 0.842 221 G HN 0.370 nan 8.290 nan 0.000 0.503 222 V N 3.014 122.812 119.914 -0.194 0.000 2.483 222 V HA 0.547 4.686 4.120 0.031 0.000 0.297 222 V C -0.841 175.282 176.094 0.047 0.000 1.027 222 V CA -0.727 61.451 62.300 -0.203 0.000 0.855 222 V CB 1.715 33.142 31.823 -0.660 0.000 0.995 222 V HN 0.806 nan 8.190 nan 0.000 0.424 223 D N 2.548 123.099 120.400 0.252 0.000 2.717 223 D HA 0.348 5.006 4.640 0.031 0.000 0.223 223 D C 0.556 176.990 176.300 0.223 0.000 1.240 223 D CA -0.481 53.674 54.000 0.257 0.000 0.801 223 D CB 2.557 43.524 40.800 0.279 0.000 1.556 223 D HN 0.505 nan 8.370 nan 0.000 0.462 224 I N -0.279 120.368 120.570 0.128 0.000 3.428 224 I HA 0.192 4.380 4.170 0.031 0.000 0.286 224 I C 0.492 176.600 176.117 -0.016 0.000 1.287 224 I CA 0.145 61.492 61.300 0.079 0.000 1.396 224 I CB -0.050 37.998 38.000 0.080 0.000 1.062 224 I HN -0.040 nan 8.210 nan 0.000 0.471 225 N N 2.978 121.634 118.700 -0.074 0.000 2.546 225 N HA 0.112 4.870 4.740 0.031 0.000 0.238 225 N C 0.891 176.138 175.510 -0.439 0.000 0.984 225 N CA -0.437 52.514 53.050 -0.164 0.000 0.935 225 N CB 1.030 39.467 38.487 -0.083 0.000 1.122 225 N HN 0.398 nan 8.380 nan 0.000 0.510 226 K N 1.614 121.662 120.400 -0.587 0.000 2.362 226 K HA -0.055 4.284 4.320 0.031 0.000 0.200 226 K C -0.099 176.073 176.600 -0.713 0.000 1.046 226 K CA 0.881 56.480 56.287 -1.147 0.000 0.952 226 K CB 0.252 32.385 32.500 -0.613 0.000 0.753 226 K HN 0.225 nan 8.250 nan 0.000 0.466 227 D N 1.498 121.694 120.400 -0.340 0.000 2.351 227 D HA -0.077 4.582 4.640 0.031 0.000 0.216 227 D C 1.202 177.438 176.300 -0.108 0.000 0.968 227 D CA 0.766 54.667 54.000 -0.166 0.000 0.899 227 D CB 0.144 40.891 40.800 -0.089 0.000 0.907 227 D HN 0.189 nan 8.370 nan 0.000 0.514 228 K N -0.062 120.250 120.400 -0.146 0.000 2.459 228 K HA 0.036 4.375 4.320 0.031 0.000 0.193 228 K C 1.429 178.144 176.600 0.192 0.000 1.030 228 K CA -0.000 56.300 56.287 0.023 0.000 1.026 228 K CB -0.065 32.468 32.500 0.054 0.000 0.809 228 K HN 0.167 nan 8.250 nan 0.000 0.504 229 F N 1.174 121.139 119.950 0.024 0.000 2.206 229 F HA 0.008 4.553 4.527 0.030 0.000 0.298 229 F C 2.383 178.195 175.800 0.020 0.000 1.090 229 F CA 0.217 58.229 58.000 0.021 0.000 1.323 229 F CB -1.308 37.704 39.000 0.019 0.000 1.028 229 F HN -0.040 nan 8.300 nan 0.000 0.492 230 A N 0.125 123.067 122.820 0.204 0.000 1.883 230 A HA -0.253 4.086 4.320 0.031 0.000 0.217 230 A C 2.247 179.888 177.584 0.096 0.000 1.186 230 A CA 2.142 54.251 52.037 0.121 0.000 0.624 230 A CB -0.679 18.369 19.000 0.081 0.000 0.822 230 A HN 0.222 nan 8.150 nan 0.000 0.444 231 K N 0.177 120.633 120.400 0.093 0.000 2.097 231 K HA 0.088 4.426 4.320 0.031 0.000 0.205 231 K C 1.945 178.595 176.600 0.083 0.000 1.050 231 K CA 1.523 57.856 56.287 0.077 0.000 0.938 231 K CB -0.601 31.942 32.500 0.071 0.000 0.718 231 K HN 0.312 nan 8.250 nan 0.000 0.442 232 A N 1.010 123.892 122.820 0.102 0.000 1.908 232 A HA -0.206 4.132 4.320 0.031 0.000 0.218 232 A C 1.954 179.570 177.584 0.053 0.000 1.181 232 A CA 1.956 54.041 52.037 0.081 0.000 0.627 232 A CB -0.461 18.596 19.000 0.095 0.000 0.818 232 A HN 0.387 nan 8.150 nan 0.000 0.445 233 K N -0.664 119.768 120.400 0.053 0.000 2.097 233 K HA -0.153 4.185 4.320 0.031 0.000 0.205 233 K C 2.118 178.742 176.600 0.039 0.000 1.050 233 K CA 1.304 57.611 56.287 0.033 0.000 0.938 233 K CB -0.138 32.380 32.500 0.031 0.000 0.718 233 K HN 0.720 nan 8.250 nan 0.000 0.442 234 E N 1.176 121.405 120.200 0.049 0.000 2.118 234 E HA -0.170 4.199 4.350 0.031 0.000 0.195 234 E C 1.580 178.212 176.600 0.053 0.000 0.992 234 E CA 1.545 57.974 56.400 0.047 0.000 0.804 234 E CB 0.165 29.895 29.700 0.049 0.000 0.741 234 E HN 0.224 nan 8.360 nan 0.000 0.458 235 V N -3.602 116.348 119.914 0.060 0.000 3.649 235 V HA 0.457 4.596 4.120 0.031 0.000 0.275 235 V C 1.085 177.216 176.094 0.061 0.000 1.281 235 V CA 0.647 62.990 62.300 0.072 0.000 1.143 235 V CB 0.450 32.327 31.823 0.090 0.000 0.892 235 V HN 0.336 nan 8.190 nan 0.000 0.441 236 G N -0.628 108.198 108.800 0.043 0.000 2.613 236 G HA2 0.120 4.098 3.960 0.031 0.000 0.199 236 G HA3 0.120 4.098 3.960 0.031 0.000 0.199 236 G C 0.407 175.316 174.900 0.015 0.000 0.991 236 G CA -0.019 45.100 45.100 0.031 0.000 0.756 236 G HN 1.329 nan 8.290 nan 0.000 0.515 237 A N 1.092 123.916 122.820 0.008 0.000 2.511 237 A HA 0.559 4.898 4.320 0.031 0.000 0.242 237 A C 1.641 179.214 177.584 -0.018 0.000 1.069 237 A CA 1.589 53.617 52.037 -0.014 0.000 0.763 237 A CB 0.281 19.260 19.000 -0.034 0.000 1.001 237 A HN 1.256 nan 8.150 nan 0.000 0.498 238 T N -0.301 114.239 114.554 -0.023 0.000 3.057 238 T HA 0.262 4.631 4.350 0.031 0.000 0.254 238 T C 0.381 175.056 174.700 -0.040 0.000 1.094 238 T CA 0.926 63.014 62.100 -0.020 0.000 1.088 238 T CB -0.113 68.750 68.868 -0.008 0.000 0.934 238 T HN 0.744 nan 8.240 nan 0.000 0.497 239 E N -1.072 119.083 120.200 -0.074 0.000 2.390 239 E HA 0.562 4.931 4.350 0.031 0.000 0.280 239 E C -1.798 174.674 176.600 -0.213 0.000 0.992 239 E CA -1.005 55.327 56.400 -0.113 0.000 0.790 239 E CB 2.162 31.810 29.700 -0.087 0.000 1.248 239 E HN 0.135 nan 8.360 nan 0.000 0.447 240 C N 1.401 120.493 119.300 -0.347 0.000 2.626 240 C HA 0.756 5.235 4.460 0.031 0.000 0.310 240 C C -0.745 173.874 174.990 -0.619 0.000 1.191 240 C CA -0.683 57.924 59.018 -0.685 0.000 1.517 240 C CB 1.183 28.092 27.740 -1.384 0.000 2.102 240 C HN 0.532 nan 8.230 nan 0.000 0.479 241 V N 1.132 120.763 119.914 -0.472 0.000 2.789 241 V HA 0.699 4.837 4.120 0.031 0.000 0.311 241 V C -0.909 175.285 176.094 0.166 0.000 1.073 241 V CA -0.422 61.833 62.300 -0.076 0.000 0.921 241 V CB 1.940 33.750 31.823 -0.022 0.000 1.009 241 V HN 0.821 nan 8.190 nan 0.000 0.426 242 N N 4.471 123.415 118.700 0.407 0.000 2.469 242 N HA 0.538 5.297 4.740 0.031 0.000 0.253 242 N C -1.948 173.776 175.510 0.358 0.000 0.970 242 N CA -2.366 50.928 53.050 0.405 0.000 0.940 242 N CB 2.090 40.787 38.487 0.350 0.000 1.128 242 N HN 0.393 nan 8.380 nan 0.000 0.503 243 P HA -0.143 nan 4.420 nan 0.000 0.217 243 P C 0.656 178.114 177.300 0.264 0.000 1.148 243 P CA 1.396 64.643 63.100 0.246 0.000 0.828 243 P CB 0.330 32.124 31.700 0.157 0.000 0.783 244 Q N -0.960 118.953 119.800 0.188 0.000 2.364 244 Q HA -0.127 4.232 4.340 0.031 0.000 0.207 244 Q C 0.969 177.025 176.000 0.093 0.000 0.970 244 Q CA 0.860 56.737 55.803 0.123 0.000 0.888 244 Q CB -0.412 28.375 28.738 0.082 0.000 0.951 244 Q HN 0.339 nan 8.270 nan 0.000 0.469 245 D N -0.825 119.628 120.400 0.087 0.000 2.355 245 D HA -0.019 4.639 4.640 0.031 0.000 0.218 245 D C -0.450 175.694 176.300 -0.261 0.000 1.004 245 D CA 0.675 54.602 54.000 -0.123 0.000 0.880 245 D CB 0.202 40.876 40.800 -0.209 0.000 0.911 245 D HN 0.170 nan 8.370 nan 0.000 0.528 246 Y N 0.073 120.394 120.300 0.035 0.000 2.446 246 Y HA 0.306 4.876 4.550 0.033 0.000 0.338 246 Y C 1.511 177.426 175.900 0.025 0.000 1.055 246 Y CA -0.801 57.316 58.100 0.027 0.000 1.101 246 Y CB 1.652 40.128 38.460 0.027 0.000 1.221 246 Y HN -0.402 nan 8.280 nan 0.000 0.460 247 K N 1.007 121.504 120.400 0.162 0.000 2.361 247 K HA 0.082 4.420 4.320 0.031 0.000 0.196 247 K C -0.102 176.561 176.600 0.104 0.000 1.039 247 K CA 0.632 56.980 56.287 0.102 0.000 1.001 247 K CB 0.275 32.813 32.500 0.063 0.000 0.795 247 K HN 0.522 nan 8.250 nan 0.000 0.495 248 K N 1.219 121.696 120.400 0.128 0.000 2.123 248 K HA 0.270 4.609 4.320 0.031 0.000 0.248 248 K C -2.639 173.994 176.600 0.055 0.000 0.969 248 K CA -2.290 54.041 56.287 0.073 0.000 0.882 248 K CB 0.869 33.401 32.500 0.053 0.000 1.080 248 K HN -0.222 nan 8.250 nan 0.000 0.441 249 P HA 0.005 nan 4.420 nan 0.000 0.269 249 P C 0.393 177.678 177.300 -0.026 0.000 1.209 249 P CA -0.106 63.002 63.100 0.014 0.000 0.776 249 P CB 0.450 32.154 31.700 0.008 0.000 0.876 250 I N 2.110 122.670 120.570 -0.017 0.000 2.493 250 I HA -0.243 3.946 4.170 0.031 0.000 0.254 250 I C 2.291 178.386 176.117 -0.038 0.000 1.160 250 I CA 1.363 62.613 61.300 -0.083 0.000 1.445 250 I CB -0.632 37.347 38.000 -0.036 0.000 1.086 250 I HN 0.413 nan 8.210 nan 0.000 0.433 251 Q N -0.136 119.673 119.800 0.015 0.000 2.124 251 Q HA -0.286 4.073 4.340 0.031 0.000 0.202 251 Q C 2.025 178.001 176.000 -0.039 0.000 0.977 251 Q CA 1.950 57.757 55.803 0.007 0.000 0.850 251 Q CB -0.749 27.978 28.738 -0.019 0.000 0.901 251 Q HN 0.681 nan 8.270 nan 0.000 0.429 252 E N 0.799 120.969 120.200 -0.050 0.000 2.072 252 E HA -0.136 4.233 4.350 0.031 0.000 0.191 252 E C 2.087 178.642 176.600 -0.074 0.000 0.985 252 E CA 1.174 57.542 56.400 -0.054 0.000 0.801 252 E CB 0.159 29.836 29.700 -0.038 0.000 0.750 252 E HN 0.265 nan 8.360 nan 0.000 0.452 253 V N 1.388 121.227 119.914 -0.126 0.000 2.287 253 V HA -0.293 3.846 4.120 0.031 0.000 0.248 253 V C 2.462 178.468 176.094 -0.147 0.000 1.053 253 V CA 1.685 63.870 62.300 -0.190 0.000 1.027 253 V CB -0.485 31.057 31.823 -0.469 0.000 0.646 253 V HN 0.342 nan 8.190 nan 0.000 0.447 254 L N -0.497 120.647 121.223 -0.131 0.000 2.093 254 L HA -0.153 4.206 4.340 0.031 0.000 0.208 254 L C 2.616 179.450 176.870 -0.059 0.000 1.085 254 L CA 1.837 56.624 54.840 -0.088 0.000 0.755 254 L CB -0.947 41.082 42.059 -0.050 0.000 0.904 254 L HN 0.342 nan 8.230 nan 0.000 0.435 255 T N -1.067 113.452 114.554 -0.057 0.000 2.746 255 T HA -0.201 4.167 4.350 0.031 0.000 0.267 255 T C 1.847 176.519 174.700 -0.048 0.000 1.039 255 T CA 1.272 63.338 62.100 -0.057 0.000 1.142 255 T CB -0.131 68.699 68.868 -0.063 0.000 0.866 255 T HN 0.314 nan 8.240 nan 0.000 0.444 256 E N 1.218 121.391 120.200 -0.045 0.000 2.047 256 E HA -0.094 4.275 4.350 0.031 0.000 0.191 256 E C 2.168 178.753 176.600 -0.025 0.000 0.987 256 E CA 1.110 57.492 56.400 -0.031 0.000 0.799 256 E CB -0.272 29.413 29.700 -0.024 0.000 0.752 256 E HN 0.502 nan 8.360 nan 0.000 0.449 257 M N 0.599 120.179 119.600 -0.033 0.000 2.202 257 M HA -0.137 4.362 4.480 0.031 0.000 0.262 257 M C 2.070 178.360 176.300 -0.017 0.000 1.063 257 M CA 1.843 57.128 55.300 -0.025 0.000 1.097 257 M CB -0.126 32.451 32.600 -0.039 0.000 1.382 257 M HN 0.065 nan 8.290 nan 0.000 0.413 258 S N -1.085 114.603 115.700 -0.020 0.000 2.597 258 S HA 0.173 4.662 4.470 0.031 0.000 0.224 258 S C 0.140 174.735 174.600 -0.009 0.000 0.955 258 S CA -0.347 57.847 58.200 -0.010 0.000 0.933 258 S CB -0.731 62.462 63.200 -0.013 0.000 0.788 258 S HN 0.587 nan 8.310 nan 0.000 0.488 259 N N 1.008 119.700 118.700 -0.012 0.000 2.740 259 N HA -0.136 4.622 4.740 0.031 0.000 0.248 259 N C 0.580 176.080 175.510 -0.017 0.000 1.062 259 N CA 0.583 53.628 53.050 -0.009 0.000 0.704 259 N CB -1.460 37.028 38.487 0.002 0.000 0.968 259 N HN 0.891 nan 8.380 nan 0.000 0.547 260 G N -2.140 106.638 108.800 -0.036 0.000 2.173 260 G HA2 0.407 4.386 3.960 0.031 0.000 0.142 260 G HA3 0.407 4.386 3.960 0.031 0.000 0.142 260 G C 0.341 175.182 174.900 -0.097 0.000 1.019 260 G CA 0.037 45.101 45.100 -0.060 0.000 0.699 260 G HN 1.376 nan 8.290 nan 0.000 0.495 261 G N -1.851 106.898 108.800 -0.085 0.000 2.592 261 G HA2 0.485 4.463 3.960 0.031 0.000 0.685 261 G HA3 0.485 4.463 3.960 0.031 0.000 0.685 261 G C 0.036 174.883 174.900 -0.090 0.000 1.278 261 G CA 0.139 45.173 45.100 -0.110 0.000 0.822 261 G HN 1.923 nan 8.290 nan 0.000 0.652 262 V N -0.723 119.147 119.914 -0.074 0.000 2.953 262 V HA 0.586 4.725 4.120 0.031 0.000 0.304 262 V C 1.154 177.193 176.094 -0.093 0.000 1.073 262 V CA 0.694 62.972 62.300 -0.037 0.000 1.064 262 V CB 1.571 33.403 31.823 0.015 0.000 1.047 262 V HN 0.730 nan 8.190 nan 0.000 0.478 263 D N 1.255 121.609 120.400 -0.076 0.000 2.123 263 D HA 0.050 4.708 4.640 0.031 0.000 0.200 263 D C -0.059 175.784 176.300 -0.762 0.000 0.976 263 D CA 1.994 55.797 54.000 -0.329 0.000 0.831 263 D CB 0.070 40.722 40.800 -0.248 0.000 0.974 263 D HN 0.580 nan 8.370 nan 0.000 0.469 264 F N -0.083 119.873 119.950 0.010 0.000 2.557 264 F HA 0.241 4.787 4.527 0.030 0.000 0.316 264 F C 0.042 175.761 175.800 -0.134 0.000 1.141 264 F CA -0.997 56.943 58.000 -0.100 0.000 0.922 264 F CB 2.074 41.060 39.000 -0.022 0.000 1.194 264 F HN -0.312 nan 8.300 nan 0.000 0.443 265 S N 1.660 117.258 115.700 -0.171 0.000 2.568 265 S HA 0.891 5.380 4.470 0.031 0.000 0.293 265 S C -1.385 172.981 174.600 -0.391 0.000 1.089 265 S CA -0.700 57.460 58.200 -0.067 0.000 0.945 265 S CB 1.867 65.105 63.200 0.065 0.000 1.077 265 S HN 0.332 nan 8.310 nan 0.000 0.485 266 F N 0.424 120.510 119.950 0.225 0.000 2.557 266 F HA 0.472 5.019 4.527 0.033 0.000 0.316 266 F C 0.092 176.013 175.800 0.201 0.000 1.141 266 F CA -0.631 57.475 58.000 0.176 0.000 0.922 266 F CB 1.943 41.026 39.000 0.138 0.000 1.194 266 F HN 0.603 nan 8.300 nan 0.000 0.443 267 E N 2.995 123.342 120.200 0.245 0.000 2.115 267 E HA 0.422 4.791 4.350 0.031 0.000 0.282 267 E C -0.765 175.958 176.600 0.206 0.000 0.987 267 E CA -0.119 56.380 56.400 0.166 0.000 0.797 267 E CB 1.556 31.281 29.700 0.041 0.000 1.086 267 E HN 0.525 nan 8.360 nan 0.000 0.397 268 V N 6.309 126.361 119.914 0.229 0.000 2.771 268 V HA 0.226 4.365 4.120 0.031 0.000 0.355 268 V C 0.775 176.971 176.094 0.171 0.000 1.289 268 V CA -0.094 62.318 62.300 0.186 0.000 1.231 268 V CB -0.442 31.483 31.823 0.170 0.000 1.396 268 V HN 0.595 nan 8.190 nan 0.000 0.628 269 I N 0.453 121.123 120.570 0.167 0.000 3.674 269 I HA 0.629 4.817 4.170 0.031 0.000 0.248 269 I C 1.508 177.722 176.117 0.162 0.000 1.134 269 I CA 0.693 62.090 61.300 0.162 0.000 1.519 269 I CB 0.551 38.650 38.000 0.165 0.000 1.598 269 I HN 0.414 nan 8.210 nan 0.000 0.442 270 G N 2.401 111.276 108.800 0.125 0.000 2.338 270 G HA2 -0.086 3.893 3.960 0.031 0.000 0.115 270 G HA3 -0.086 3.893 3.960 0.031 0.000 0.115 270 G C -0.347 174.584 174.900 0.051 0.000 1.053 270 G CA -0.711 44.443 45.100 0.091 0.000 0.733 270 G HN 0.207 nan 8.290 nan 0.000 0.482 271 R N -0.568 119.963 120.500 0.051 0.000 2.686 271 R HA 0.618 4.977 4.340 0.031 0.000 0.286 271 R C 1.460 177.774 176.300 0.025 0.000 0.969 271 R CA -1.010 55.112 56.100 0.036 0.000 0.898 271 R CB 1.443 31.774 30.300 0.052 0.000 1.183 271 R HN 0.084 nan 8.270 nan 0.000 0.456 272 L N 1.332 122.566 121.223 0.018 0.000 2.083 272 L HA -0.223 4.136 4.340 0.031 0.000 0.209 272 L C 1.680 178.567 176.870 0.028 0.000 1.083 272 L CA 1.502 56.357 54.840 0.024 0.000 0.752 272 L CB -0.411 41.658 42.059 0.017 0.000 0.899 272 L HN 0.742 nan 8.230 nan 0.000 0.433 273 D N -0.874 119.538 120.400 0.020 0.000 2.144 273 D HA -0.184 4.475 4.640 0.031 0.000 0.200 273 D C 1.941 178.230 176.300 -0.019 0.000 0.978 273 D CA 1.829 55.835 54.000 0.009 0.000 0.833 273 D CB -0.910 39.901 40.800 0.019 0.000 0.961 273 D HN 0.348 nan 8.370 nan 0.000 0.470 274 T N -1.965 112.577 114.554 -0.020 0.000 2.995 274 T HA 0.005 4.374 4.350 0.031 0.000 0.269 274 T C 2.134 176.715 174.700 -0.200 0.000 1.091 274 T CA 0.662 62.694 62.100 -0.114 0.000 1.128 274 T CB -0.427 68.429 68.868 -0.020 0.000 0.891 274 T HN 0.078 nan 8.240 nan 0.000 0.492 275 M N 0.915 120.485 119.600 -0.051 0.000 2.086 275 M HA -0.042 4.456 4.480 0.031 0.000 0.261 275 M C 2.440 178.765 176.300 0.042 0.000 1.067 275 M CA 1.336 56.668 55.300 0.053 0.000 1.116 275 M CB -0.544 32.151 32.600 0.158 0.000 1.348 275 M HN 0.144 nan 8.290 nan 0.000 0.407 276 V N -0.394 119.522 119.914 0.003 0.000 2.358 276 V HA -0.211 3.928 4.120 0.031 0.000 0.246 276 V C 2.295 178.264 176.094 -0.208 0.000 1.047 276 V CA 2.090 64.325 62.300 -0.108 0.000 1.035 276 V CB -1.045 30.747 31.823 -0.052 0.000 0.658 276 V HN 0.489 nan 8.190 nan 0.000 0.452 277 T N 0.580 115.019 114.554 -0.192 0.000 2.708 277 T HA -0.170 4.199 4.350 0.031 0.000 0.266 277 T C 2.090 176.599 174.700 -0.317 0.000 1.037 277 T CA 1.725 63.704 62.100 -0.201 0.000 1.146 277 T CB -0.421 68.367 68.868 -0.134 0.000 0.865 277 T HN 0.568 nan 8.240 nan 0.000 0.435 278 A N 1.177 123.651 122.820 -0.576 0.000 1.902 278 A HA -0.023 4.316 4.320 0.031 0.000 0.217 278 A C 2.242 179.641 177.584 -0.308 0.000 1.181 278 A CA 1.366 53.049 52.037 -0.590 0.000 0.623 278 A CB -0.807 17.771 19.000 -0.704 0.000 0.818 278 A HN 0.423 nan 8.150 nan 0.000 0.443 279 L N -0.229 120.764 121.223 -0.383 0.000 2.017 279 L HA -0.109 4.249 4.340 0.031 0.000 0.208 279 L C 2.569 179.207 176.870 -0.388 0.000 1.073 279 L CA 2.644 57.162 54.840 -0.537 0.000 0.745 279 L CB -0.767 40.654 42.059 -1.063 0.000 0.894 279 L HN 0.326 nan 8.230 nan 0.000 0.432 280 S N -1.300 114.209 115.700 -0.319 0.000 2.399 280 S HA -0.221 4.268 4.470 0.031 0.000 0.231 280 S C 2.285 176.785 174.600 -0.167 0.000 1.022 280 S CA 1.281 59.344 58.200 -0.229 0.000 0.983 280 S CB -0.853 62.241 63.200 -0.177 0.000 0.803 280 S HN 0.795 nan 8.310 nan 0.000 0.480 281 C N 2.057 121.285 119.300 -0.119 0.000 2.500 281 C HA 0.368 4.846 4.460 0.031 0.000 0.273 281 C C 1.613 176.551 174.990 -0.087 0.000 1.428 281 C CA -0.981 58.002 59.018 -0.058 0.000 1.766 281 C CB -2.615 25.162 27.740 0.061 0.000 1.817 281 C HN 0.736 nan 8.230 nan 0.000 0.543 282 C N 1.058 120.274 119.300 -0.142 0.000 2.534 282 C HA 0.410 4.889 4.460 0.031 0.000 0.385 282 C C 0.621 175.469 174.990 -0.235 0.000 1.264 282 C CA -0.607 58.303 59.018 -0.179 0.000 2.342 282 C CB 0.025 27.642 27.740 -0.205 0.000 2.564 282 C HN 0.677 nan 8.230 nan 0.000 0.603 283 Q N 1.932 121.551 119.800 -0.302 0.000 2.286 283 Q HA -0.006 4.353 4.340 0.031 0.000 0.290 283 Q C 1.411 177.150 176.000 -0.435 0.000 1.049 283 Q CA 1.005 56.550 55.803 -0.430 0.000 0.923 283 Q CB 0.711 29.022 28.738 -0.712 0.000 1.183 283 Q HN 1.026 nan 8.270 nan 0.000 0.383 284 E N 3.076 123.071 120.200 -0.342 0.000 2.204 284 E HA -0.149 4.220 4.350 0.031 0.000 0.194 284 E C 0.984 177.439 176.600 -0.242 0.000 0.989 284 E CA 1.184 57.431 56.400 -0.255 0.000 0.824 284 E CB 0.013 29.601 29.700 -0.187 0.000 0.756 284 E HN 0.573 nan 8.360 nan 0.000 0.477 285 A N 0.559 123.193 122.820 -0.310 0.000 1.997 285 A HA 0.040 4.379 4.320 0.031 0.000 0.212 285 A C 1.231 178.754 177.584 -0.101 0.000 1.178 285 A CA 0.761 52.691 52.037 -0.179 0.000 0.698 285 A CB -0.227 18.711 19.000 -0.103 0.000 0.842 285 A HN 0.553 nan 8.150 nan 0.000 0.458 286 Y N -3.192 117.044 120.300 -0.106 0.000 2.729 286 Y HA 0.517 5.087 4.550 0.034 0.000 0.266 286 Y C 0.707 176.495 175.900 -0.186 0.000 1.064 286 Y CA -1.136 56.891 58.100 -0.121 0.000 1.251 286 Y CB -0.814 37.582 38.460 -0.107 0.000 1.379 286 Y HN 0.101 nan 8.280 nan 0.000 0.569 287 G N 1.342 109.989 108.800 -0.255 0.000 2.594 287 G HA2 0.458 4.437 3.960 0.031 0.000 0.243 287 G HA3 0.458 4.437 3.960 0.031 0.000 0.243 287 G C -1.009 173.767 174.900 -0.207 0.000 1.229 287 G CA -0.132 44.810 45.100 -0.263 0.000 0.843 287 G HN 0.110 nan 8.290 nan 0.000 0.578 288 V N 0.227 119.986 119.914 -0.258 0.000 2.588 288 V HA 0.611 4.750 4.120 0.031 0.000 0.304 288 V C -0.043 175.972 176.094 -0.131 0.000 1.042 288 V CA -0.737 61.488 62.300 -0.125 0.000 0.877 288 V CB 1.804 33.627 31.823 0.000 0.000 0.996 288 V HN 0.807 nan 8.190 nan 0.000 0.425 289 S N 3.381 119.035 115.700 -0.076 0.000 2.532 289 S HA 0.787 5.275 4.470 0.031 0.000 0.299 289 S C -1.028 173.608 174.600 0.060 0.000 1.105 289 S CA -0.438 57.715 58.200 -0.079 0.000 1.018 289 S CB 1.621 64.755 63.200 -0.110 0.000 1.021 289 S HN 0.490 nan 8.310 nan 0.000 0.483 290 V N 6.335 126.198 119.914 -0.086 0.000 2.409 290 V HA 0.483 4.622 4.120 0.031 0.000 0.291 290 V C -0.202 175.943 176.094 0.086 0.000 1.020 290 V CA -0.685 61.618 62.300 0.004 0.000 0.848 290 V CB 1.384 33.198 31.823 -0.015 0.000 0.990 290 V HN 0.824 nan 8.190 nan 0.000 0.430 291 I N 4.907 125.509 120.570 0.053 0.000 2.352 291 I HA 0.223 4.412 4.170 0.031 0.000 0.290 291 I C 0.753 176.895 176.117 0.042 0.000 1.036 291 I CA 0.057 61.379 61.300 0.036 0.000 1.336 291 I CB 1.385 39.336 38.000 -0.081 0.000 1.407 291 I HN 0.416 nan 8.210 nan 0.000 0.497 292 V N 4.986 124.956 119.914 0.094 0.000 3.151 292 V HA 0.170 4.309 4.120 0.031 0.000 0.241 292 V C 1.326 177.476 176.094 0.093 0.000 1.173 292 V CA 0.263 62.621 62.300 0.098 0.000 1.154 292 V CB -0.028 31.876 31.823 0.135 0.000 0.898 292 V HN 0.854 nan 8.190 nan 0.000 0.473 293 G N 0.730 109.590 108.800 0.102 0.000 2.554 293 G HA2 0.360 4.339 3.960 0.031 0.000 0.238 293 G HA3 0.360 4.339 3.960 0.031 0.000 0.238 293 G C -0.541 174.407 174.900 0.080 0.000 1.259 293 G CA 0.058 45.226 45.100 0.113 0.000 0.843 293 G HN 0.112 nan 8.290 nan 0.000 0.582 294 V N 4.756 124.739 119.914 0.116 0.000 2.370 294 V HA 0.326 4.465 4.120 0.031 0.000 0.279 294 V C -1.506 174.559 176.094 -0.048 0.000 1.029 294 V CA -1.210 61.119 62.300 0.049 0.000 0.870 294 V CB 1.581 33.475 31.823 0.117 0.000 0.984 294 V HN 0.704 nan 8.190 nan 0.000 0.451 295 P HA 0.360 nan 4.420 nan 0.000 0.279 295 P C -2.799 174.435 177.300 -0.110 0.000 1.252 295 P CA -2.139 60.917 63.100 -0.073 0.000 0.811 295 P CB 0.731 32.397 31.700 -0.056 0.000 1.035 296 P HA 0.032 nan 4.420 nan 0.000 0.266 296 P C -0.187 177.072 177.300 -0.068 0.000 1.195 296 P CA 0.351 63.392 63.100 -0.100 0.000 0.768 296 P CB 0.019 31.678 31.700 -0.068 0.000 0.838 297 D N 1.901 122.263 120.400 -0.063 0.000 2.531 297 D HA 0.010 4.668 4.640 0.031 0.000 0.239 297 D C 0.261 176.542 176.300 -0.030 0.000 1.144 297 D CA 0.972 54.949 54.000 -0.040 0.000 0.869 297 D CB -0.084 40.699 40.800 -0.027 0.000 1.160 297 D HN 0.307 nan 8.370 nan 0.000 0.484 298 S N 0.679 116.362 115.700 -0.027 0.000 3.270 298 S HA -0.206 4.283 4.470 0.031 0.000 0.293 298 S C -0.219 174.368 174.600 -0.022 0.000 1.278 298 S CA 0.487 58.674 58.200 -0.022 0.000 1.038 298 S CB -0.955 62.236 63.200 -0.015 0.000 1.218 298 S HN 0.648 nan 8.310 nan 0.000 0.659 299 Q N 1.505 121.289 119.800 -0.026 0.000 2.243 299 Q HA 0.506 4.865 4.340 0.031 0.000 0.252 299 Q C 0.004 175.991 176.000 -0.022 0.000 0.909 299 Q CA -0.264 55.526 55.803 -0.021 0.000 0.922 299 Q CB 0.650 29.375 28.738 -0.022 0.000 1.215 299 Q HN 0.305 nan 8.270 nan 0.000 0.427 300 N N 1.291 119.982 118.700 -0.015 0.000 2.487 300 N HA 0.437 5.196 4.740 0.031 0.000 0.292 300 N C -0.539 174.971 175.510 0.000 0.000 1.108 300 N CA -0.591 52.451 53.050 -0.012 0.000 0.956 300 N CB 0.930 39.412 38.487 -0.008 0.000 1.176 300 N HN 0.349 nan 8.380 nan 0.000 0.484 301 L N -1.376 119.854 121.223 0.010 0.000 2.375 301 L HA 0.742 5.101 4.340 0.031 0.000 0.268 301 L C 0.102 176.998 176.870 0.044 0.000 1.058 301 L CA -0.356 54.505 54.840 0.036 0.000 0.803 301 L CB 0.952 43.054 42.059 0.071 0.000 1.212 301 L HN 0.192 nan 8.230 nan 0.000 0.451 302 S N 2.148 117.874 115.700 0.043 0.000 2.454 302 S HA 0.888 5.377 4.470 0.031 0.000 0.306 302 S C -0.446 174.179 174.600 0.041 0.000 1.100 302 S CA -0.589 57.633 58.200 0.036 0.000 1.087 302 S CB 1.298 64.509 63.200 0.018 0.000 1.019 302 S HN 0.758 nan 8.310 nan 0.000 0.480 303 M N 1.708 121.334 119.600 0.042 0.000 2.578 303 M HA 0.587 5.085 4.480 0.031 0.000 0.276 303 M C -1.258 175.040 176.300 -0.003 0.000 1.245 303 M CA -0.774 54.535 55.300 0.015 0.000 0.871 303 M CB 1.097 33.717 32.600 0.032 0.000 1.722 303 M HN 0.291 nan 8.290 nan 0.000 0.473 304 N N 2.229 120.906 118.700 -0.039 0.000 2.414 304 N HA 0.435 5.194 4.740 0.031 0.000 0.256 304 N C -2.045 173.437 175.510 -0.047 0.000 1.029 304 N CA -1.853 51.173 53.050 -0.039 0.000 0.948 304 N CB 1.395 39.852 38.487 -0.050 0.000 1.102 304 N HN 0.585 nan 8.380 nan 0.000 0.496 305 P HA -0.084 nan 4.420 nan 0.000 0.228 305 P C 1.254 178.531 177.300 -0.039 0.000 1.151 305 P CA 0.897 63.986 63.100 -0.018 0.000 0.770 305 P CB 0.232 31.935 31.700 0.004 0.000 0.786 306 M N -1.050 118.522 119.600 -0.047 0.000 2.358 306 M HA -0.088 4.411 4.480 0.031 0.000 0.264 306 M C 2.049 178.300 176.300 -0.082 0.000 1.064 306 M CA 1.309 56.575 55.300 -0.055 0.000 1.093 306 M CB -0.762 31.808 32.600 -0.050 0.000 1.401 306 M HN -0.059 nan 8.290 nan 0.000 0.440 307 L N -0.105 121.052 121.223 -0.111 0.000 2.131 307 L HA -0.203 4.155 4.340 0.031 0.000 0.210 307 L C 2.192 178.970 176.870 -0.154 0.000 1.092 307 L CA 1.085 55.829 54.840 -0.160 0.000 0.759 307 L CB -0.485 41.432 42.059 -0.236 0.000 0.903 307 L HN 0.372 nan 8.230 nan 0.000 0.435 308 L N -1.475 119.682 121.223 -0.111 0.000 2.168 308 L HA -0.131 4.228 4.340 0.031 0.000 0.203 308 L C 2.406 179.246 176.870 -0.051 0.000 1.078 308 L CA 0.224 55.021 54.840 -0.072 0.000 0.780 308 L CB -0.346 41.705 42.059 -0.014 0.000 0.939 308 L HN 0.161 nan 8.230 nan 0.000 0.451 309 L N 0.418 121.614 121.223 -0.044 0.000 2.081 309 L HA -0.233 4.125 4.340 0.031 0.000 0.212 309 L C 2.772 179.618 176.870 -0.041 0.000 1.080 309 L CA 2.067 56.886 54.840 -0.034 0.000 0.754 309 L CB -0.460 41.582 42.059 -0.029 0.000 0.893 309 L HN 0.368 nan 8.230 nan 0.000 0.433 310 S N -1.653 114.012 115.700 -0.059 0.000 2.442 310 S HA 0.101 4.590 4.470 0.031 0.000 0.236 310 S C 1.592 176.155 174.600 -0.062 0.000 1.007 310 S CA 0.794 58.955 58.200 -0.065 0.000 0.965 310 S CB -0.179 62.969 63.200 -0.087 0.000 0.773 310 S HN 0.661 nan 8.310 nan 0.000 0.504 311 G N 0.344 109.107 108.800 -0.063 0.000 2.613 311 G HA2 -0.076 3.903 3.960 0.031 0.000 0.199 311 G HA3 -0.076 3.903 3.960 0.031 0.000 0.199 311 G C 0.075 174.938 174.900 -0.061 0.000 0.991 311 G CA -0.664 44.407 45.100 -0.048 0.000 0.756 311 G HN 0.423 nan 8.290 nan 0.000 0.515 312 R N 0.807 121.249 120.500 -0.098 0.000 2.734 312 R HA 0.468 4.827 4.340 0.031 0.000 0.266 312 R C -0.383 175.885 176.300 -0.053 0.000 1.044 312 R CA 0.804 56.836 56.100 -0.115 0.000 1.128 312 R CB 0.331 30.522 30.300 -0.181 0.000 1.010 312 R HN 0.131 nan 8.270 nan 0.000 0.461 313 T N 1.685 116.218 114.554 -0.034 0.000 2.807 313 T HA 0.245 4.614 4.350 0.031 0.000 0.279 313 T C -1.326 173.436 174.700 0.104 0.000 0.993 313 T CA -0.485 61.638 62.100 0.038 0.000 0.970 313 T CB 0.885 69.774 68.868 0.035 0.000 0.950 313 T HN 0.402 nan 8.240 nan 0.000 0.441 314 W N 3.804 125.067 121.300 -0.063 0.000 2.600 314 W HA 0.636 5.282 4.660 -0.023 0.000 0.325 314 W C -0.710 175.773 176.519 -0.060 0.000 1.034 314 W CA -1.466 55.836 57.345 -0.072 0.000 1.226 314 W CB 0.899 30.316 29.460 -0.071 0.000 1.379 314 W HN 0.556 nan 8.180 nan 0.000 0.466 315 K N 2.551 123.016 120.400 0.109 0.000 2.509 315 K HA 0.827 5.166 4.320 0.031 0.000 0.266 315 K C -0.279 176.245 176.600 -0.126 0.000 0.987 315 K CA -1.057 55.199 56.287 -0.053 0.000 0.868 315 K CB 2.492 34.993 32.500 0.002 0.000 1.421 315 K HN 0.525 nan 8.250 nan 0.000 0.444 316 G N -0.302 108.408 108.800 -0.150 0.000 2.730 316 G HA2 0.862 4.841 3.960 0.031 0.000 0.289 316 G HA3 0.862 4.841 3.960 0.031 0.000 0.289 316 G C -1.721 173.119 174.900 -0.100 0.000 1.341 316 G CA -0.695 44.327 45.100 -0.130 0.000 0.932 316 G HN 0.627 nan 8.290 nan 0.000 0.481 317 A N -0.588 122.187 122.820 -0.075 0.000 2.608 317 A HA 0.645 4.984 4.320 0.031 0.000 0.292 317 A C -1.553 176.018 177.584 -0.022 0.000 1.066 317 A CA -0.533 51.464 52.037 -0.066 0.000 0.676 317 A CB 1.237 20.212 19.000 -0.042 0.000 1.277 317 A HN 0.629 nan 8.150 nan 0.000 0.413 318 I N 1.222 121.793 120.570 0.001 0.000 2.392 318 I HA 0.420 4.608 4.170 0.031 0.000 0.295 318 I C 0.536 176.818 176.117 0.275 0.000 0.985 318 I CA -0.107 61.281 61.300 0.147 0.000 1.221 318 I CB 0.755 38.840 38.000 0.142 0.000 1.366 318 I HN 0.965 nan 8.210 nan 0.000 0.467 319 F N 5.789 125.846 119.950 0.179 0.000 3.091 319 F HA -0.253 4.291 4.527 0.030 0.000 0.288 319 F C 1.237 177.114 175.800 0.129 0.000 0.907 319 F CA 1.000 59.096 58.000 0.159 0.000 1.028 319 F CB -1.148 37.825 39.000 -0.045 0.000 1.022 319 F HN 0.896 nan 8.300 nan 0.000 0.665 320 G N -0.076 108.711 108.800 -0.021 0.000 2.168 320 G HA2 0.065 4.044 3.960 0.031 0.000 0.257 320 G HA3 0.065 4.044 3.960 0.031 0.000 0.257 320 G C 2.238 176.899 174.900 -0.399 0.000 0.997 320 G CA 1.155 46.111 45.100 -0.241 0.000 0.708 320 G HN 2.342 nan 8.290 nan 0.000 0.520 321 G N -1.980 106.718 108.800 -0.169 0.000 2.189 321 G HA2 -0.227 3.752 3.960 0.031 0.000 0.267 321 G HA3 -0.227 3.752 3.960 0.031 0.000 0.267 321 G C 0.361 175.196 174.900 -0.107 0.000 0.975 321 G CA 0.557 45.569 45.100 -0.146 0.000 0.644 321 G HN 1.198 nan 8.290 nan 0.000 0.537 322 F N 1.611 121.568 119.950 0.012 0.000 2.456 322 F HA 0.398 4.945 4.527 0.033 0.000 0.358 322 F C 1.337 177.230 175.800 0.156 0.000 1.095 322 F CA -0.349 57.678 58.000 0.044 0.000 1.216 322 F CB 0.765 39.717 39.000 -0.080 0.000 1.125 322 F HN -0.072 nan 8.300 nan 0.000 0.549 323 K N 2.417 123.006 120.400 0.316 0.000 2.395 323 K HA 0.022 4.361 4.320 0.031 0.000 0.283 323 K C 1.205 177.940 176.600 0.224 0.000 1.068 323 K CA 0.223 56.639 56.287 0.215 0.000 1.039 323 K CB 0.461 33.051 32.500 0.151 0.000 0.924 323 K HN 0.803 nan 8.250 nan 0.000 0.468 324 S N 3.431 119.239 115.700 0.180 0.000 2.356 324 S HA -0.224 4.265 4.470 0.031 0.000 0.223 324 S C 1.907 176.562 174.600 0.092 0.000 1.032 324 S CA 0.983 59.283 58.200 0.167 0.000 1.005 324 S CB -0.057 63.074 63.200 -0.114 0.000 0.867 324 S HN 0.648 nan 8.310 nan 0.000 0.449 325 K N 0.947 121.369 120.400 0.037 0.000 2.167 325 K HA -0.050 4.288 4.320 0.031 0.000 0.203 325 K C 1.390 178.012 176.600 0.036 0.000 1.052 325 K CA 1.319 57.619 56.287 0.021 0.000 0.956 325 K CB -0.151 32.349 32.500 0.001 0.000 0.735 325 K HN 0.269 nan 8.250 nan 0.000 0.451 326 D N -0.153 120.279 120.400 0.053 0.000 2.144 326 D HA -0.074 4.585 4.640 0.031 0.000 0.200 326 D C 1.747 178.076 176.300 0.047 0.000 0.978 326 D CA 1.117 55.149 54.000 0.053 0.000 0.833 326 D CB 0.063 40.905 40.800 0.069 0.000 0.961 326 D HN 0.106 nan 8.370 nan 0.000 0.470 327 S N -0.256 115.476 115.700 0.053 0.000 2.421 327 S HA -0.014 4.474 4.470 0.031 0.000 0.224 327 S C 2.307 176.858 174.600 -0.081 0.000 1.035 327 S CA 0.027 58.206 58.200 -0.035 0.000 0.953 327 S CB 0.095 63.229 63.200 -0.111 0.000 0.810 327 S HN 0.035 nan 8.310 nan 0.000 0.497 328 V N 3.141 123.057 119.914 0.004 0.000 2.287 328 V HA -0.118 4.020 4.120 0.031 0.000 0.248 328 V C -0.854 175.251 176.094 0.019 0.000 1.053 328 V CA 1.863 64.179 62.300 0.027 0.000 1.027 328 V CB -1.563 30.315 31.823 0.091 0.000 0.646 328 V HN 0.333 nan 8.190 nan 0.000 0.447 329 P HA -0.115 nan 4.420 nan 0.000 0.217 329 P C 1.560 178.876 177.300 0.026 0.000 1.150 329 P CA 1.329 64.443 63.100 0.024 0.000 0.832 329 P CB -0.023 31.689 31.700 0.021 0.000 0.787 330 K N -0.644 119.767 120.400 0.018 0.000 2.057 330 K HA -0.031 4.308 4.320 0.031 0.000 0.206 330 K C 2.046 178.676 176.600 0.051 0.000 1.050 330 K CA 1.021 57.325 56.287 0.028 0.000 0.935 330 K CB -0.667 31.847 32.500 0.024 0.000 0.715 330 K HN 0.130 nan 8.250 nan 0.000 0.439 331 L N 0.579 121.820 121.223 0.031 0.000 2.046 331 L HA -0.193 4.165 4.340 0.031 0.000 0.208 331 L C 2.304 179.302 176.870 0.214 0.000 1.077 331 L CA 0.886 55.806 54.840 0.133 0.000 0.747 331 L CB -0.440 41.620 42.059 0.001 0.000 0.896 331 L HN -0.013 nan 8.230 nan 0.000 0.432 332 V N -0.003 119.979 119.914 0.114 0.000 2.343 332 V HA -0.301 3.838 4.120 0.031 0.000 0.247 332 V C 2.752 178.894 176.094 0.081 0.000 1.051 332 V CA 1.802 64.163 62.300 0.102 0.000 1.036 332 V CB -0.890 30.969 31.823 0.060 0.000 0.654 332 V HN 0.490 nan 8.190 nan 0.000 0.451 333 A N -0.095 122.752 122.820 0.046 0.000 1.908 333 A HA -0.267 4.072 4.320 0.031 0.000 0.218 333 A C 1.982 179.547 177.584 -0.031 0.000 1.181 333 A CA 2.127 54.169 52.037 0.008 0.000 0.627 333 A CB -0.628 18.380 19.000 0.012 0.000 0.818 333 A HN 0.543 nan 8.150 nan 0.000 0.445 334 D N -1.228 119.171 120.400 -0.002 0.000 2.144 334 D HA -0.111 4.548 4.640 0.031 0.000 0.200 334 D C 1.573 177.667 176.300 -0.344 0.000 0.978 334 D CA 1.108 55.071 54.000 -0.061 0.000 0.833 334 D CB -0.443 40.436 40.800 0.132 0.000 0.961 334 D HN 0.474 nan 8.370 nan 0.000 0.470 335 F N 1.134 120.680 119.950 -0.672 0.000 2.095 335 F HA -0.148 4.398 4.527 0.032 0.000 0.298 335 F C 2.244 177.758 175.800 -0.477 0.000 1.104 335 F CA 1.307 58.741 58.000 -0.944 0.000 1.232 335 F CB -0.294 38.257 39.000 -0.748 0.000 0.987 335 F HN -0.154 nan 8.300 nan 0.000 0.475 336 M N -0.117 119.271 119.600 -0.353 0.000 2.279 336 M HA -0.107 4.392 4.480 0.031 0.000 0.264 336 M C 1.876 177.972 176.300 -0.339 0.000 1.062 336 M CA 1.422 56.513 55.300 -0.347 0.000 1.099 336 M CB -0.491 32.034 32.600 -0.126 0.000 1.394 336 M HN 0.283 nan 8.290 nan 0.000 0.426 337 A N -0.573 122.073 122.820 -0.290 0.000 2.337 337 A HA 0.095 4.434 4.320 0.031 0.000 0.227 337 A C 0.468 177.896 177.584 -0.261 0.000 1.259 337 A CA -0.047 51.858 52.037 -0.220 0.000 0.870 337 A CB -0.042 18.878 19.000 -0.133 0.000 0.927 337 A HN 0.355 nan 8.150 nan 0.000 0.497 338 K N -0.588 119.566 120.400 -0.411 0.000 3.129 338 K HA -0.149 4.189 4.320 0.031 0.000 0.273 338 K C 0.363 176.806 176.600 -0.263 0.000 1.123 338 K CA 0.994 57.049 56.287 -0.386 0.000 0.800 338 K CB -1.755 30.584 32.500 -0.268 0.000 1.238 338 K HN 0.522 nan 8.250 nan 0.000 0.492 339 K N -0.111 120.122 120.400 -0.278 0.000 2.366 339 K HA 0.067 4.406 4.320 0.031 0.000 0.198 339 K C 1.060 177.702 176.600 0.070 0.000 1.044 339 K CA 0.954 57.199 56.287 -0.071 0.000 0.973 339 K CB -0.108 32.405 32.500 0.022 0.000 0.767 339 K HN 0.454 nan 8.250 nan 0.000 0.475 340 F N -2.269 117.643 119.950 -0.064 0.000 2.686 340 F HA 0.693 5.240 4.527 0.033 0.000 0.311 340 F C -1.322 174.444 175.800 -0.056 0.000 1.128 340 F CA -1.989 55.974 58.000 -0.061 0.000 0.946 340 F CB 0.817 39.710 39.000 -0.178 0.000 1.336 340 F HN -0.218 nan 8.300 nan 0.000 0.457 341 A N 1.420 124.377 122.820 0.227 0.000 2.340 341 A HA 0.807 5.146 4.320 0.031 0.000 0.331 341 A C -0.509 177.194 177.584 0.199 0.000 1.140 341 A CA -0.739 51.403 52.037 0.173 0.000 0.801 341 A CB 1.309 20.378 19.000 0.115 0.000 1.234 341 A HN 0.987 nan 8.150 nan 0.000 0.469 342 L N 0.106 121.441 121.223 0.187 0.000 2.609 342 L HA 0.110 4.469 4.340 0.031 0.000 0.230 342 L C 1.057 177.966 176.870 0.066 0.000 1.064 342 L CA 0.120 54.989 54.840 0.048 0.000 0.873 342 L CB -0.054 41.903 42.059 -0.171 0.000 1.139 342 L HN 0.654 nan 8.230 nan 0.000 0.490 343 D N 1.063 121.518 120.400 0.092 0.000 2.158 343 D HA -0.143 4.516 4.640 0.031 0.000 0.197 343 D C -0.667 175.667 176.300 0.056 0.000 0.995 343 D CA 1.368 55.405 54.000 0.063 0.000 0.846 343 D CB -1.137 39.697 40.800 0.057 0.000 0.941 343 D HN 0.237 nan 8.370 nan 0.000 0.456 344 P HA -0.056 nan 4.420 nan 0.000 0.222 344 P C 1.437 178.779 177.300 0.070 0.000 1.147 344 P CA 0.723 63.864 63.100 0.069 0.000 0.790 344 P CB -0.008 31.744 31.700 0.087 0.000 0.780 345 L N -1.850 119.420 121.223 0.079 0.000 2.341 345 L HA 0.056 4.415 4.340 0.031 0.000 0.214 345 L C 1.067 177.972 176.870 0.058 0.000 1.115 345 L CA 0.286 55.172 54.840 0.078 0.000 0.820 345 L CB -0.387 41.730 42.059 0.096 0.000 0.944 345 L HN -0.087 nan 8.230 nan 0.000 0.452 346 I N 0.690 121.286 120.570 0.043 0.000 2.291 346 I HA 0.019 4.207 4.170 0.031 0.000 0.292 346 I C 1.326 177.454 176.117 0.018 0.000 1.064 346 I CA -0.064 61.256 61.300 0.033 0.000 1.269 346 I CB 1.314 39.326 38.000 0.021 0.000 1.418 346 I HN 0.090 nan 8.210 nan 0.000 0.485 347 T N 0.712 115.287 114.554 0.035 0.000 3.015 347 T HA 0.188 4.556 4.350 0.031 0.000 0.250 347 T C 0.431 175.008 174.700 -0.205 0.000 1.057 347 T CA 0.363 62.434 62.100 -0.047 0.000 1.066 347 T CB 0.039 68.927 68.868 0.033 0.000 0.959 347 T HN 0.506 nan 8.240 nan 0.000 0.488 348 H N 0.180 119.238 119.070 -0.020 0.000 2.996 348 H HA 0.658 5.233 4.556 0.031 0.000 0.368 348 H C -1.154 174.154 175.328 -0.034 0.000 1.185 348 H CA -0.907 55.124 56.048 -0.028 0.000 1.160 348 H CB 2.379 32.118 29.762 -0.038 0.000 1.820 348 H HN 0.256 nan 8.280 nan 0.000 0.547 349 V N 0.965 120.930 119.914 0.084 0.000 2.656 349 V HA 0.770 4.909 4.120 0.031 0.000 0.307 349 V C -0.990 175.113 176.094 0.015 0.000 1.051 349 V CA -0.678 61.640 62.300 0.029 0.000 0.893 349 V CB 1.666 33.495 31.823 0.009 0.000 0.999 349 V HN 0.585 nan 8.190 nan 0.000 0.426 350 L N 4.255 125.466 121.223 -0.020 0.000 2.424 350 L HA 0.667 5.026 4.340 0.031 0.000 0.258 350 L C -2.586 174.245 176.870 -0.065 0.000 0.995 350 L CA -1.938 52.877 54.840 -0.041 0.000 0.821 350 L CB 3.498 45.518 42.059 -0.065 0.000 1.383 350 L HN 0.478 nan 8.230 nan 0.000 0.410 351 P HA -0.007 nan 4.420 nan 0.000 0.272 351 P C 0.587 177.820 177.300 -0.112 0.000 1.223 351 P CA -0.194 62.866 63.100 -0.068 0.000 0.784 351 P CB 0.687 32.364 31.700 -0.038 0.000 0.923 352 F N 2.438 122.186 119.950 -0.336 0.000 2.154 352 F HA -0.238 4.308 4.527 0.031 0.000 0.301 352 F C 1.702 177.340 175.800 -0.270 0.000 1.087 352 F CA 1.969 59.698 58.000 -0.452 0.000 1.274 352 F CB -0.704 37.851 39.000 -0.741 0.000 1.009 352 F HN 0.268 nan 8.300 nan 0.000 0.485 353 E N 0.239 120.272 120.200 -0.280 0.000 2.265 353 E HA -0.156 4.213 4.350 0.031 0.000 0.196 353 E C 1.255 177.685 176.600 -0.283 0.000 0.996 353 E CA 1.159 57.375 56.400 -0.307 0.000 0.832 353 E CB -0.293 29.341 29.700 -0.111 0.000 0.756 353 E HN 0.403 nan 8.360 nan 0.000 0.491 354 K N 0.285 120.545 120.400 -0.233 0.000 2.675 354 K HA 0.216 4.555 4.320 0.031 0.000 0.213 354 K C 1.230 177.713 176.600 -0.195 0.000 1.074 354 K CA -0.169 56.016 56.287 -0.171 0.000 1.172 354 K CB 0.131 32.566 32.500 -0.108 0.000 0.927 354 K HN 0.139 nan 8.250 nan 0.000 0.471 355 I N 1.044 121.423 120.570 -0.319 0.000 2.194 355 I HA -0.382 3.807 4.170 0.031 0.000 0.246 355 I C 1.467 177.557 176.117 -0.044 0.000 1.093 355 I CA 1.535 62.659 61.300 -0.294 0.000 1.355 355 I CB 0.139 37.775 38.000 -0.606 0.000 1.046 355 I HN 0.346 nan 8.210 nan 0.000 0.413 356 N N 0.853 119.531 118.700 -0.036 0.000 2.166 356 N HA -0.209 4.550 4.740 0.031 0.000 0.186 356 N C 1.661 177.215 175.510 0.074 0.000 1.019 356 N CA 1.544 54.642 53.050 0.080 0.000 0.856 356 N CB -0.301 38.204 38.487 0.030 0.000 0.993 356 N HN 0.545 nan 8.380 nan 0.000 0.426 357 E N 0.146 120.345 120.200 -0.001 0.000 2.118 357 E HA -0.107 4.262 4.350 0.031 0.000 0.195 357 E C 2.035 178.607 176.600 -0.046 0.000 0.992 357 E CA 1.036 57.422 56.400 -0.022 0.000 0.804 357 E CB -0.245 29.428 29.700 -0.045 0.000 0.741 357 E HN 0.389 nan 8.360 nan 0.000 0.458 358 G N 0.462 109.224 108.800 -0.062 0.000 2.418 358 G HA2 -0.239 3.739 3.960 0.031 0.000 0.217 358 G HA3 -0.239 3.739 3.960 0.031 0.000 0.217 358 G C 1.214 176.013 174.900 -0.169 0.000 1.158 358 G CA 0.422 45.433 45.100 -0.149 0.000 0.771 358 G HN 0.131 nan 8.290 nan 0.000 0.545 359 F N 1.576 121.481 119.950 -0.074 0.000 2.186 359 F HA 0.017 4.562 4.527 0.030 0.000 0.299 359 F C 2.444 178.230 175.800 -0.023 0.000 1.090 359 F CA 1.293 59.288 58.000 -0.008 0.000 1.307 359 F CB -0.081 38.974 39.000 0.091 0.000 1.019 359 F HN 0.063 nan 8.300 nan 0.000 0.489 360 D N 0.316 120.783 120.400 0.112 0.000 2.123 360 D HA -0.170 4.489 4.640 0.031 0.000 0.196 360 D C 2.463 178.747 176.300 -0.027 0.000 0.992 360 D CA 1.180 55.203 54.000 0.039 0.000 0.833 360 D CB -0.633 40.176 40.800 0.016 0.000 0.954 360 D HN 0.242 nan 8.370 nan 0.000 0.455 361 L N 0.093 121.254 121.223 -0.103 0.000 2.046 361 L HA -0.176 4.183 4.340 0.031 0.000 0.208 361 L C 2.453 179.237 176.870 -0.143 0.000 1.077 361 L CA 0.529 55.256 54.840 -0.188 0.000 0.747 361 L CB -0.349 41.462 42.059 -0.414 0.000 0.896 361 L HN 0.067 nan 8.230 nan 0.000 0.432 362 L N -0.063 121.076 121.223 -0.140 0.000 2.017 362 L HA -0.198 4.161 4.340 0.031 0.000 0.208 362 L C 2.710 179.562 176.870 -0.029 0.000 1.073 362 L CA 1.736 56.516 54.840 -0.100 0.000 0.745 362 L CB -0.392 41.573 42.059 -0.157 0.000 0.894 362 L HN 0.069 nan 8.230 nan 0.000 0.432 363 R N -0.681 119.823 120.500 0.007 0.000 2.115 363 R HA -0.091 4.267 4.340 0.031 0.000 0.230 363 R C 2.317 178.629 176.300 0.020 0.000 1.111 363 R CA 1.306 57.428 56.100 0.037 0.000 0.976 363 R CB -0.535 29.805 30.300 0.067 0.000 0.870 363 R HN 0.641 nan 8.270 nan 0.000 0.445 364 S N -0.839 114.863 115.700 0.003 0.000 2.515 364 S HA 0.049 4.538 4.470 0.031 0.000 0.231 364 S C 1.547 176.148 174.600 0.001 0.000 0.987 364 S CA 0.643 58.843 58.200 0.001 0.000 0.936 364 S CB 0.370 63.566 63.200 -0.008 0.000 0.766 364 S HN 0.522 nan 8.310 nan 0.000 0.528 365 G N 0.925 109.725 108.800 -0.000 0.000 2.175 365 G HA2 -0.275 3.704 3.960 0.031 0.000 0.244 365 G HA3 -0.275 3.704 3.960 0.031 0.000 0.244 365 G C 0.598 175.503 174.900 0.009 0.000 0.982 365 G CA 0.382 45.485 45.100 0.004 0.000 0.641 365 G HN 0.571 nan 8.290 nan 0.000 0.527 366 E N 0.472 120.676 120.200 0.007 0.000 2.112 366 E HA 0.139 4.508 4.350 0.031 0.000 0.190 366 E C 1.742 178.407 176.600 0.109 0.000 0.979 366 E CA 0.946 57.375 56.400 0.049 0.000 0.814 366 E CB 0.039 29.767 29.700 0.046 0.000 0.762 366 E HN 0.699 nan 8.360 nan 0.000 0.460 367 S N -0.359 115.367 115.700 0.043 0.000 2.687 367 S HA 0.320 4.809 4.470 0.031 0.000 0.283 367 S C 0.732 175.372 174.600 0.067 0.000 1.170 367 S CA -0.914 57.348 58.200 0.103 0.000 1.008 367 S CB 1.444 64.591 63.200 -0.088 0.000 1.026 367 S HN -0.083 nan 8.310 nan 0.000 0.541 368 I N 0.013 120.639 120.570 0.093 0.000 4.518 368 I HA 0.331 4.520 4.170 0.031 0.000 0.231 368 I C 0.663 176.802 176.117 0.037 0.000 1.003 368 I CA 0.408 61.744 61.300 0.060 0.000 1.610 368 I CB -0.647 37.393 38.000 0.068 0.000 1.481 368 I HN 0.520 nan 8.210 nan 0.000 0.462 369 R N 1.385 121.915 120.500 0.049 0.000 2.387 369 R HA 0.418 4.776 4.340 0.031 0.000 0.314 369 R C -0.902 175.419 176.300 0.035 0.000 0.958 369 R CA -0.305 55.807 56.100 0.020 0.000 0.846 369 R CB 1.299 31.615 30.300 0.027 0.000 1.147 369 R HN 0.210 nan 8.270 nan 0.000 0.447 370 T N 4.252 118.793 114.554 -0.021 0.000 2.771 370 T HA 0.385 4.754 4.350 0.031 0.000 0.291 370 T C 0.546 175.224 174.700 -0.037 0.000 0.954 370 T CA -0.374 61.713 62.100 -0.023 0.000 1.045 370 T CB 0.675 69.475 68.868 -0.112 0.000 0.917 370 T HN 0.191 nan 8.240 nan 0.000 0.484 371 I N 4.548 125.110 120.570 -0.014 0.000 2.321 371 I HA 0.328 4.517 4.170 0.031 0.000 0.291 371 I C 0.103 176.194 176.117 -0.043 0.000 0.998 371 I CA -0.747 60.543 61.300 -0.018 0.000 1.227 371 I CB 0.871 38.869 38.000 -0.003 0.000 1.368 371 I HN 0.475 nan 8.210 nan 0.000 0.466 372 L N 5.974 127.156 121.223 -0.068 0.000 2.289 372 L HA 0.435 4.794 4.340 0.031 0.000 0.285 372 L C 0.337 177.101 176.870 -0.176 0.000 1.049 372 L CA -0.276 54.483 54.840 -0.135 0.000 0.804 372 L CB 1.349 43.300 42.059 -0.179 0.000 1.195 372 L HN 0.538 nan 8.230 nan 0.000 0.428 373 T N 2.554 117.007 114.554 -0.167 0.000 2.794 373 T HA 0.516 4.885 4.350 0.031 0.000 0.280 373 T C -0.113 174.471 174.700 -0.193 0.000 0.987 373 T CA -0.316 61.714 62.100 -0.117 0.000 0.993 373 T CB 0.853 69.704 68.868 -0.029 0.000 0.939 373 T HN 0.084 nan 8.240 nan 0.000 0.449 374 F N 0.000 119.935 119.950 -0.025 0.000 2.286 374 F HA 0.000 4.545 4.527 0.031 0.000 0.279 374 F CA 0.000 57.966 58.000 -0.057 0.000 1.383 374 F CB 0.000 38.881 39.000 -0.199 0.000 1.145 374 F HN 0.000 nan 8.300 nan 0.000 0.574