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 2bu9_1_A DATA FIRST_RESID 3 DATA SEQUENCE SVSKANVPKI DVSPLFGDDQ AAKMRVAQQI DAASRDTGFF YAVNHGINVQ DATA SEQUENCE RLSQKTKEFH MSITPEEKWD LAIRAYNKEH QDQVRAGYYL SIPGKKAVES DATA SEQUENCE FCYLNPNFTP DHPRIQAKTP THEVNVWPDE TKHPGFQDFA EQYYWDVFGL DATA SEQUENCE SSALLKGYAL ALGKEENFFA RHFKPDDTLA SVVLIRYPYL DPYPEAAIKT DATA SEQUENCE AADGTKLSFE WHEDVSLITV LYQSNVQNLQ VETAAGYQDI EADDTGYLIN DATA SEQUENCE CGSYMAHLTN NYYKAPIHRV KWVNAERQSL PFFVNLGYDS VIDPFDPREP DATA SEQUENCE NGKSDREPLS YGDYLQNGLV SLINKNGQT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.609 174.600 0.016 0.000 1.055 3 S CA 0.000 58.206 58.200 0.011 0.000 1.107 3 S CB 0.000 63.204 63.200 0.007 0.000 0.593 4 V N 1.899 121.823 119.914 0.017 0.000 2.483 4 V HA 0.622 4.742 4.120 0.001 0.000 0.295 4 V C 0.473 176.578 176.094 0.019 0.000 1.035 4 V CA -0.508 61.808 62.300 0.026 0.000 0.896 4 V CB 1.761 33.603 31.823 0.031 0.000 0.986 4 V HN 0.988 nan 8.190 nan 0.000 0.447 5 S N 3.198 118.910 115.700 0.020 0.000 2.579 5 S HA 0.197 4.667 4.470 0.001 0.000 0.275 5 S C 0.080 174.687 174.600 0.012 0.000 1.345 5 S CA -0.293 57.915 58.200 0.013 0.000 1.031 5 S CB 0.406 63.613 63.200 0.011 0.000 0.892 5 S HN 0.720 nan 8.310 nan 0.000 0.529 6 K N 1.524 121.929 120.400 0.008 0.000 2.322 6 K HA 0.427 4.747 4.320 0.001 0.000 0.283 6 K C 0.006 176.611 176.600 0.008 0.000 1.042 6 K CA -0.491 55.800 56.287 0.007 0.000 0.958 6 K CB 0.334 32.839 32.500 0.008 0.000 0.984 6 K HN 0.636 nan 8.250 nan 0.000 0.473 7 A N 4.093 126.914 122.820 0.002 0.000 2.407 7 A HA 0.085 4.405 4.320 0.001 0.000 0.248 7 A C -0.282 177.315 177.584 0.021 0.000 1.082 7 A CA -0.423 51.615 52.037 0.003 0.000 0.785 7 A CB 0.068 19.052 19.000 -0.027 0.000 1.020 7 A HN 0.952 nan 8.150 nan 0.000 0.489 8 N N 0.613 119.332 118.700 0.031 0.000 2.399 8 N HA 0.378 5.118 4.740 0.001 0.000 0.259 8 N C -1.113 174.442 175.510 0.075 0.000 1.160 8 N CA 0.180 53.258 53.050 0.047 0.000 0.946 8 N CB 0.336 38.845 38.487 0.037 0.000 1.156 8 N HN 0.286 nan 8.380 nan 0.000 0.489 9 V N 5.832 125.806 119.914 0.100 0.000 2.380 9 V HA 0.341 4.462 4.120 0.001 0.000 0.272 9 V C -2.033 174.181 176.094 0.199 0.000 1.011 9 V CA -1.379 61.010 62.300 0.148 0.000 0.826 9 V CB 0.945 32.840 31.823 0.120 0.000 1.040 9 V HN 0.631 nan 8.190 nan 0.000 0.441 10 P HA 0.313 nan 4.420 nan 0.000 0.274 10 P C -0.606 176.841 177.300 0.245 0.000 1.231 10 P CA -0.396 62.801 63.100 0.162 0.000 0.790 10 P CB 1.084 32.836 31.700 0.086 0.000 0.951 11 K N 1.959 122.482 120.400 0.204 0.000 2.248 11 K HA 0.475 4.795 4.320 0.001 0.000 0.281 11 K C -0.177 176.525 176.600 0.170 0.000 1.054 11 K CA -0.345 56.084 56.287 0.237 0.000 0.903 11 K CB 0.533 33.130 32.500 0.162 0.000 1.077 11 K HN 0.416 nan 8.250 nan 0.000 0.474 12 I N 2.277 122.973 120.570 0.210 0.000 2.389 12 I HA 0.067 4.238 4.170 0.001 0.000 0.288 12 I C -0.252 175.954 176.117 0.147 0.000 0.999 12 I CA -0.905 60.452 61.300 0.095 0.000 1.129 12 I CB 1.550 39.505 38.000 -0.074 0.000 1.288 12 I HN 0.541 nan 8.210 nan 0.000 0.444 13 D N 6.399 126.857 120.400 0.097 0.000 2.342 13 D HA 0.050 4.690 4.640 0.001 0.000 0.260 13 D C 0.864 177.231 176.300 0.112 0.000 1.278 13 D CA -0.088 53.978 54.000 0.110 0.000 0.910 13 D CB 1.392 42.237 40.800 0.075 0.000 1.079 13 D HN 0.391 nan 8.370 nan 0.000 0.496 14 V N 1.802 121.820 119.914 0.174 0.000 3.647 14 V HA 0.006 4.127 4.120 0.001 0.000 0.279 14 V C 1.901 178.119 176.094 0.207 0.000 1.314 14 V CA 0.721 63.115 62.300 0.157 0.000 1.125 14 V CB -0.623 31.321 31.823 0.202 0.000 0.907 14 V HN 0.491 nan 8.190 nan 0.000 0.434 15 S N 1.555 117.404 115.700 0.250 0.000 2.400 15 S HA -0.074 4.397 4.470 0.001 0.000 0.232 15 S C -0.001 174.769 174.600 0.283 0.000 1.025 15 S CA 1.667 60.071 58.200 0.339 0.000 0.993 15 S CB -2.001 61.311 63.200 0.186 0.000 0.808 15 S HN 0.584 nan 8.310 nan 0.000 0.478 16 P HA 0.033 nan 4.420 nan 0.000 0.221 16 P C 1.167 178.512 177.300 0.074 0.000 1.145 16 P CA 0.743 63.904 63.100 0.101 0.000 0.795 16 P CB -0.255 31.478 31.700 0.055 0.000 0.775 17 L N -3.076 118.154 121.223 0.012 0.000 2.465 17 L HA -0.043 4.298 4.340 0.001 0.000 0.224 17 L C 1.531 178.287 176.870 -0.190 0.000 1.145 17 L CA 0.839 55.608 54.840 -0.118 0.000 0.834 17 L CB -0.709 41.217 42.059 -0.222 0.000 0.944 17 L HN -0.052 nan 8.230 nan 0.000 0.451 18 F N -0.304 119.681 119.950 0.059 0.000 2.789 18 F HA 0.186 4.715 4.527 0.004 0.000 0.300 18 F C 1.657 177.486 175.800 0.049 0.000 1.132 18 F CA 0.054 58.089 58.000 0.058 0.000 1.404 18 F CB -0.174 38.861 39.000 0.058 0.000 1.114 18 F HN -0.044 nan 8.300 nan 0.000 0.584 19 G N -1.000 107.913 108.800 0.189 0.000 3.119 19 G HA2 0.280 4.241 3.960 0.001 0.000 0.206 19 G HA3 0.280 4.241 3.960 0.001 0.000 0.206 19 G C -0.478 174.470 174.900 0.080 0.000 1.313 19 G CA -0.352 44.823 45.100 0.124 0.000 1.010 19 G HN -0.036 nan 8.290 nan 0.000 0.578 20 D N -0.221 120.216 120.400 0.062 0.000 2.599 20 D HA 0.129 4.769 4.640 0.001 0.000 0.249 20 D C -0.647 175.675 176.300 0.036 0.000 1.313 20 D CA -0.131 53.896 54.000 0.045 0.000 0.815 20 D CB 1.019 41.844 40.800 0.041 0.000 1.077 20 D HN 0.231 nan 8.370 nan 0.000 0.492 21 D N 1.703 122.125 120.400 0.037 0.000 2.411 21 D HA 0.039 4.679 4.640 0.001 0.000 0.225 21 D C 1.351 177.665 176.300 0.023 0.000 1.156 21 D CA -0.119 53.898 54.000 0.028 0.000 0.874 21 D CB 0.997 41.814 40.800 0.029 0.000 1.034 21 D HN -0.179 nan 8.370 nan 0.000 0.502 22 Q N 2.803 122.614 119.800 0.018 0.000 2.079 22 Q HA -0.106 4.235 4.340 0.001 0.000 0.200 22 Q C 1.818 177.824 176.000 0.009 0.000 0.974 22 Q CA 1.289 57.100 55.803 0.014 0.000 0.840 22 Q CB -0.497 28.248 28.738 0.011 0.000 0.898 22 Q HN 0.620 nan 8.270 nan 0.000 0.430 23 A N 1.323 124.147 122.820 0.008 0.000 1.933 23 A HA -0.030 4.290 4.320 0.001 0.000 0.218 23 A C 2.372 179.958 177.584 0.004 0.000 1.175 23 A CA 1.819 53.859 52.037 0.005 0.000 0.628 23 A CB -0.655 18.348 19.000 0.004 0.000 0.814 23 A HN 0.359 nan 8.150 nan 0.000 0.444 24 A N -0.015 122.810 122.820 0.009 0.000 1.902 24 A HA -0.165 4.155 4.320 0.001 0.000 0.217 24 A C 2.097 179.684 177.584 0.005 0.000 1.181 24 A CA 1.775 53.818 52.037 0.010 0.000 0.623 24 A CB -0.423 18.589 19.000 0.020 0.000 0.818 24 A HN 0.547 nan 8.150 nan 0.000 0.443 25 K N -0.958 119.446 120.400 0.007 0.000 2.097 25 K HA -0.091 4.229 4.320 0.001 0.000 0.206 25 K C 2.021 178.615 176.600 -0.011 0.000 1.049 25 K CA 1.413 57.699 56.287 -0.001 0.000 0.933 25 K CB -0.267 32.235 32.500 0.005 0.000 0.717 25 K HN 0.368 nan 8.250 nan 0.000 0.442 26 M N 0.576 120.172 119.600 -0.006 0.000 2.159 26 M HA -0.129 4.351 4.480 0.001 0.000 0.263 26 M C 1.927 178.215 176.300 -0.019 0.000 1.063 26 M CA 1.579 56.873 55.300 -0.010 0.000 1.110 26 M CB -0.764 31.832 32.600 -0.005 0.000 1.374 26 M HN 0.116 nan 8.290 nan 0.000 0.411 27 R N -0.560 119.929 120.500 -0.018 0.000 2.148 27 R HA -0.052 4.288 4.340 0.001 0.000 0.227 27 R C 2.214 178.486 176.300 -0.047 0.000 1.103 27 R CA 0.882 56.966 56.100 -0.026 0.000 0.983 27 R CB -0.347 29.943 30.300 -0.016 0.000 0.874 27 R HN 0.217 nan 8.270 nan 0.000 0.451 28 V N 0.903 120.786 119.914 -0.051 0.000 2.358 28 V HA -0.202 3.918 4.120 0.001 0.000 0.246 28 V C 2.461 178.472 176.094 -0.137 0.000 1.047 28 V CA 1.887 64.133 62.300 -0.089 0.000 1.035 28 V CB -0.682 31.101 31.823 -0.067 0.000 0.658 28 V HN 0.362 nan 8.190 nan 0.000 0.452 29 A N -0.477 122.286 122.820 -0.096 0.000 1.940 29 A HA -0.309 4.012 4.320 0.001 0.000 0.219 29 A C 2.266 179.793 177.584 -0.094 0.000 1.176 29 A CA 2.091 54.071 52.037 -0.095 0.000 0.631 29 A CB -0.586 18.399 19.000 -0.025 0.000 0.814 29 A HN 0.521 nan 8.150 nan 0.000 0.446 30 Q N -0.158 119.602 119.800 -0.067 0.000 2.124 30 Q HA -0.245 4.096 4.340 0.001 0.000 0.202 30 Q C 2.088 178.023 176.000 -0.109 0.000 0.977 30 Q CA 2.190 57.961 55.803 -0.053 0.000 0.850 30 Q CB -0.294 28.423 28.738 -0.034 0.000 0.901 30 Q HN 0.830 nan 8.270 nan 0.000 0.429 31 Q N -0.158 119.548 119.800 -0.157 0.000 2.084 31 Q HA -0.099 4.242 4.340 0.001 0.000 0.202 31 Q C 2.290 178.071 176.000 -0.366 0.000 0.978 31 Q CA 1.396 57.067 55.803 -0.219 0.000 0.844 31 Q CB -0.062 28.547 28.738 -0.216 0.000 0.898 31 Q HN 0.420 nan 8.270 nan 0.000 0.426 32 I N 0.748 121.033 120.570 -0.476 0.000 2.226 32 I HA -0.273 3.898 4.170 0.001 0.000 0.245 32 I C 2.049 177.880 176.117 -0.476 0.000 1.100 32 I CA 1.367 62.258 61.300 -0.683 0.000 1.374 32 I CB -0.251 37.295 38.000 -0.755 0.000 1.057 32 I HN 0.229 nan 8.210 nan 0.000 0.413 33 D N 0.990 121.235 120.400 -0.259 0.000 2.104 33 D HA -0.209 4.431 4.640 0.001 0.000 0.194 33 D C 2.183 178.374 176.300 -0.181 0.000 0.994 33 D CA 1.684 55.614 54.000 -0.116 0.000 0.830 33 D CB 0.055 40.919 40.800 0.106 0.000 0.959 33 D HN 0.301 nan 8.370 nan 0.000 0.452 34 A N 0.424 123.158 122.820 -0.144 0.000 1.877 34 A HA -0.001 4.319 4.320 0.001 0.000 0.216 34 A C 2.393 179.891 177.584 -0.143 0.000 1.186 34 A CA 2.357 54.327 52.037 -0.112 0.000 0.620 34 A CB -1.185 17.765 19.000 -0.084 0.000 0.822 34 A HN 0.354 nan 8.150 nan 0.000 0.443 35 A N -0.638 122.071 122.820 -0.186 0.000 1.898 35 A HA -0.045 4.276 4.320 0.001 0.000 0.216 35 A C 2.414 179.912 177.584 -0.143 0.000 1.181 35 A CA 2.001 53.968 52.037 -0.117 0.000 0.620 35 A CB -0.819 18.129 19.000 -0.086 0.000 0.819 35 A HN 0.461 nan 8.150 nan 0.000 0.442 36 S N -0.389 115.125 115.700 -0.311 0.000 2.402 36 S HA -0.121 4.350 4.470 0.001 0.000 0.229 36 S C 1.930 176.324 174.600 -0.343 0.000 1.021 36 S CA 1.365 59.294 58.200 -0.452 0.000 0.974 36 S CB -0.239 62.266 63.200 -1.158 0.000 0.800 36 S HN 0.622 nan 8.310 nan 0.000 0.484 37 R N 0.457 120.789 120.500 -0.280 0.000 2.240 37 R HA 0.111 4.452 4.340 0.001 0.000 0.203 37 R C 1.413 177.655 176.300 -0.096 0.000 1.011 37 R CA 0.773 56.766 56.100 -0.179 0.000 1.007 37 R CB 0.022 30.228 30.300 -0.156 0.000 0.911 37 R HN 0.326 nan 8.270 nan 0.000 0.468 38 D N -0.567 119.787 120.400 -0.078 0.000 2.626 38 D HA -0.051 4.589 4.640 0.001 0.000 0.260 38 D C 1.616 177.911 176.300 -0.009 0.000 1.281 38 D CA 1.389 55.370 54.000 -0.032 0.000 1.098 38 D CB -0.172 40.616 40.800 -0.019 0.000 0.923 38 D HN -0.025 nan 8.370 nan 0.000 0.233 39 T N -3.142 111.429 114.554 0.029 0.000 3.067 39 T HA 0.297 4.647 4.350 0.001 0.000 0.261 39 T C 1.560 176.327 174.700 0.113 0.000 1.110 39 T CA 1.047 63.196 62.100 0.082 0.000 1.113 39 T CB 0.102 69.046 68.868 0.126 0.000 0.917 39 T HN 0.590 nan 8.240 nan 0.000 0.499 40 G N 0.463 109.280 108.800 0.029 0.000 2.175 40 G HA2 -0.148 3.812 3.960 0.001 0.000 0.244 40 G HA3 -0.148 3.812 3.960 0.001 0.000 0.244 40 G C -0.151 174.612 174.900 -0.229 0.000 0.982 40 G CA -0.107 44.934 45.100 -0.099 0.000 0.641 40 G HN 0.553 nan 8.290 nan 0.000 0.527 41 F N 0.054 119.987 119.950 -0.029 0.000 2.546 41 F HA 0.822 5.349 4.527 0.000 0.000 0.320 41 F C 0.196 176.021 175.800 0.042 0.000 1.076 41 F CA -1.060 56.889 58.000 -0.084 0.000 0.928 41 F CB 1.812 40.716 39.000 -0.161 0.000 1.189 41 F HN 0.246 nan 8.300 nan 0.000 0.465 42 F N -0.212 119.742 119.950 0.006 0.000 2.686 42 F HA 0.655 5.182 4.527 0.000 0.000 0.311 42 F C -2.286 173.460 175.800 -0.089 0.000 1.128 42 F CA -1.703 56.287 58.000 -0.016 0.000 0.946 42 F CB 1.023 40.015 39.000 -0.013 0.000 1.336 42 F HN 0.272 nan 8.300 nan 0.000 0.457 43 Y N 1.965 122.429 120.300 0.273 0.000 2.335 43 Y HA 0.652 5.203 4.550 0.001 0.000 0.339 43 Y C 0.385 176.497 175.900 0.355 0.000 0.987 43 Y CA -0.743 57.469 58.100 0.188 0.000 1.140 43 Y CB 1.600 40.151 38.460 0.153 0.000 1.173 43 Y HN 0.947 nan 8.280 nan 0.000 0.486 44 A N 4.388 127.476 122.820 0.447 0.000 2.404 44 A HA 0.569 4.889 4.320 0.001 0.000 0.273 44 A C -0.252 177.653 177.584 0.534 0.000 1.144 44 A CA -0.374 51.962 52.037 0.499 0.000 0.806 44 A CB -0.484 18.764 19.000 0.413 0.000 1.080 44 A HN 0.675 nan 8.150 nan 0.000 0.509 45 V N 0.810 120.973 119.914 0.415 0.000 3.019 45 V HA 0.622 4.742 4.120 0.001 0.000 0.317 45 V C 0.189 176.397 176.094 0.189 0.000 1.094 45 V CA -1.030 61.456 62.300 0.310 0.000 1.000 45 V CB 1.502 33.440 31.823 0.192 0.000 1.060 45 V HN 0.919 nan 8.190 nan 0.000 0.443 46 N N 1.122 119.820 118.700 -0.002 0.000 2.740 46 N HA -0.226 4.514 4.740 0.001 0.000 0.248 46 N C 0.536 176.065 175.510 0.032 0.000 1.062 46 N CA 1.431 54.457 53.050 -0.040 0.000 0.704 46 N CB -1.372 37.140 38.487 0.041 0.000 0.968 46 N HN 1.238 nan 8.380 nan 0.000 0.547 47 H N -2.635 116.567 119.070 0.219 0.000 2.551 47 H HA 0.373 4.929 4.556 0.000 0.000 0.266 47 H C 1.702 177.101 175.328 0.118 0.000 0.964 47 H CA 0.981 57.193 56.048 0.274 0.000 1.180 47 H CB 0.020 29.979 29.762 0.328 0.000 1.408 47 H HN 0.333 nan 8.280 nan 0.000 0.563 48 G N 0.497 109.288 108.800 -0.016 0.000 2.179 48 G HA2 -0.291 3.669 3.960 0.001 0.000 0.260 48 G HA3 -0.291 3.669 3.960 0.001 0.000 0.260 48 G C 0.116 175.108 174.900 0.153 0.000 0.977 48 G CA 0.330 45.419 45.100 -0.019 0.000 0.641 48 G HN 0.451 nan 8.290 nan 0.000 0.533 49 I N 0.807 121.665 120.570 0.481 0.000 2.396 49 I HA 0.214 4.385 4.170 0.001 0.000 0.292 49 I C 0.342 176.677 176.117 0.364 0.000 0.999 49 I CA -0.886 60.658 61.300 0.406 0.000 1.310 49 I CB 1.288 39.557 38.000 0.448 0.000 1.404 49 I HN 0.044 nan 8.210 nan 0.000 0.496 50 N N 5.773 124.618 118.700 0.242 0.000 2.605 50 N HA 0.051 4.792 4.740 0.001 0.000 0.258 50 N C 0.712 176.306 175.510 0.140 0.000 1.156 50 N CA -0.231 52.923 53.050 0.174 0.000 1.008 50 N CB 0.809 39.380 38.487 0.141 0.000 1.354 50 N HN 0.524 nan 8.380 nan 0.000 0.509 51 V N 0.968 120.945 119.914 0.105 0.000 2.719 51 V HA -0.063 4.058 4.120 0.001 0.000 0.252 51 V C 2.117 178.084 176.094 -0.212 0.000 1.065 51 V CA 0.894 63.111 62.300 -0.138 0.000 1.086 51 V CB -0.466 31.248 31.823 -0.180 0.000 0.700 51 V HN 0.482 nan 8.190 nan 0.000 0.467 52 Q N 1.622 121.393 119.800 -0.048 0.000 2.079 52 Q HA -0.233 4.108 4.340 0.001 0.000 0.200 52 Q C 2.463 178.421 176.000 -0.070 0.000 0.974 52 Q CA 2.362 58.141 55.803 -0.040 0.000 0.840 52 Q CB -0.232 28.512 28.738 0.010 0.000 0.898 52 Q HN 0.746 nan 8.270 nan 0.000 0.430 53 R N -0.065 120.410 120.500 -0.041 0.000 2.075 53 R HA -0.129 4.212 4.340 0.001 0.000 0.232 53 R C 2.529 178.739 176.300 -0.150 0.000 1.126 53 R CA 1.094 57.151 56.100 -0.071 0.000 0.963 53 R CB -0.360 29.951 30.300 0.019 0.000 0.858 53 R HN 0.277 nan 8.270 nan 0.000 0.435 54 L N 0.437 121.635 121.223 -0.041 0.000 1.990 54 L HA -0.208 4.133 4.340 0.001 0.000 0.213 54 L C 2.276 179.022 176.870 -0.206 0.000 1.072 54 L CA 2.483 57.282 54.840 -0.069 0.000 0.755 54 L CB -0.997 40.887 42.059 -0.293 0.000 0.889 54 L HN 0.206 nan 8.230 nan 0.000 0.432 55 S N -1.598 113.945 115.700 -0.260 0.000 2.383 55 S HA -0.246 4.224 4.470 0.001 0.000 0.227 55 S C 2.019 176.584 174.600 -0.057 0.000 1.026 55 S CA 1.374 59.499 58.200 -0.125 0.000 0.981 55 S CB -0.347 62.816 63.200 -0.061 0.000 0.818 55 S HN 0.690 nan 8.310 nan 0.000 0.472 56 Q N 1.211 120.952 119.800 -0.098 0.000 2.079 56 Q HA 0.001 4.341 4.340 0.001 0.000 0.200 56 Q C 1.994 177.921 176.000 -0.121 0.000 0.974 56 Q CA 1.613 57.364 55.803 -0.086 0.000 0.840 56 Q CB -0.205 28.474 28.738 -0.099 0.000 0.898 56 Q HN 0.289 nan 8.270 nan 0.000 0.430 57 K N -0.596 119.646 120.400 -0.262 0.000 2.097 57 K HA -0.016 4.304 4.320 0.001 0.000 0.205 57 K C 2.114 178.686 176.600 -0.046 0.000 1.050 57 K CA 1.549 57.657 56.287 -0.298 0.000 0.938 57 K CB -0.540 31.412 32.500 -0.914 0.000 0.718 57 K HN 0.270 nan 8.250 nan 0.000 0.442 58 T N 1.511 116.059 114.554 -0.011 0.000 2.777 58 T HA -0.112 4.238 4.350 0.001 0.000 0.266 58 T C 1.922 176.647 174.700 0.041 0.000 1.040 58 T CA 1.331 63.466 62.100 0.057 0.000 1.141 58 T CB 0.016 68.923 68.868 0.065 0.000 0.868 58 T HN 0.290 nan 8.240 nan 0.000 0.444 59 K N 1.133 121.580 120.400 0.077 0.000 2.057 59 K HA -0.153 4.167 4.320 0.001 0.000 0.207 59 K C 2.160 178.805 176.600 0.074 0.000 1.049 59 K CA 1.520 57.875 56.287 0.114 0.000 0.931 59 K CB -0.051 32.497 32.500 0.080 0.000 0.714 59 K HN 0.381 nan 8.250 nan 0.000 0.440 60 E N -0.279 119.946 120.200 0.041 0.000 2.077 60 E HA -0.207 4.143 4.350 0.001 0.000 0.193 60 E C 1.811 178.441 176.600 0.051 0.000 0.989 60 E CA 1.369 57.788 56.400 0.031 0.000 0.800 60 E CB -0.222 29.489 29.700 0.019 0.000 0.746 60 E HN 0.326 nan 8.360 nan 0.000 0.452 61 F N 1.132 121.006 119.950 -0.127 0.000 2.075 61 F HA -0.204 4.323 4.527 -0.001 0.000 0.297 61 F C 2.027 177.750 175.800 -0.128 0.000 1.113 61 F CA 2.028 59.858 58.000 -0.283 0.000 1.218 61 F CB -0.526 38.044 39.000 -0.716 0.000 0.984 61 F HN 0.037 nan 8.300 nan 0.000 0.472 62 H N -1.119 117.830 119.070 -0.201 0.000 2.387 62 H HA -0.139 4.418 4.556 0.001 0.000 0.299 62 H C 1.898 177.101 175.328 -0.208 0.000 1.090 62 H CA 1.428 57.319 56.048 -0.262 0.000 1.332 62 H CB 0.019 29.776 29.762 -0.008 0.000 1.386 62 H HN 0.205 nan 8.280 nan 0.000 0.516 63 M N -0.050 119.555 119.600 0.010 0.000 2.541 63 M HA 0.009 4.489 4.480 0.001 0.000 0.252 63 M C 1.937 178.199 176.300 -0.064 0.000 1.125 63 M CA 0.652 55.942 55.300 -0.016 0.000 1.091 63 M CB -0.193 32.414 32.600 0.012 0.000 1.420 63 M HN 0.243 nan 8.290 nan 0.000 0.486 64 S N -0.942 114.702 115.700 -0.092 0.000 2.505 64 S HA 0.225 4.695 4.470 0.001 0.000 0.216 64 S C 0.786 175.325 174.600 -0.101 0.000 1.018 64 S CA -0.510 57.630 58.200 -0.100 0.000 0.911 64 S CB 0.126 63.251 63.200 -0.126 0.000 0.818 64 S HN 0.397 nan 8.310 nan 0.000 0.497 65 I N 3.974 124.448 120.570 -0.160 0.000 2.752 65 I HA 0.170 4.340 4.170 0.001 0.000 0.287 65 I C 0.407 176.394 176.117 -0.216 0.000 1.188 65 I CA 0.261 61.431 61.300 -0.217 0.000 1.427 65 I CB 1.065 38.699 38.000 -0.609 0.000 1.365 65 I HN 0.426 nan 8.210 nan 0.000 0.585 66 T N 3.688 118.139 114.554 -0.171 0.000 2.952 66 T HA 0.478 4.828 4.350 0.001 0.000 0.286 66 T C -1.947 172.632 174.700 -0.202 0.000 1.024 66 T CA -1.715 60.297 62.100 -0.148 0.000 1.029 66 T CB 1.458 70.280 68.868 -0.077 0.000 1.094 66 T HN 0.355 nan 8.240 nan 0.000 0.515 67 P HA -0.111 nan 4.420 nan 0.000 0.216 67 P C 1.405 178.633 177.300 -0.120 0.000 1.150 67 P CA 1.033 64.010 63.100 -0.205 0.000 0.843 67 P CB 0.122 31.765 31.700 -0.095 0.000 0.787 68 E N 0.212 120.417 120.200 0.008 0.000 2.051 68 E HA -0.228 4.122 4.350 0.001 0.000 0.192 68 E C 1.796 178.441 176.600 0.075 0.000 0.991 68 E CA 1.191 57.659 56.400 0.112 0.000 0.799 68 E CB -0.204 29.542 29.700 0.076 0.000 0.748 68 E HN 0.295 nan 8.360 nan 0.000 0.449 69 E N 0.345 120.532 120.200 -0.022 0.000 2.110 69 E HA -0.178 4.172 4.350 0.001 0.000 0.193 69 E C 2.129 178.662 176.600 -0.112 0.000 0.988 69 E CA 1.088 57.468 56.400 -0.033 0.000 0.804 69 E CB 0.040 29.705 29.700 -0.059 0.000 0.745 69 E HN 0.198 nan 8.360 nan 0.000 0.458 70 K N 0.112 120.312 120.400 -0.332 0.000 2.057 70 K HA -0.165 4.156 4.320 0.001 0.000 0.207 70 K C 1.852 178.335 176.600 -0.196 0.000 1.049 70 K CA 1.481 57.449 56.287 -0.533 0.000 0.931 70 K CB -0.224 31.750 32.500 -0.878 0.000 0.714 70 K HN 0.238 nan 8.250 nan 0.000 0.440 71 W N 1.809 123.082 121.300 -0.044 0.000 2.358 71 W HA -0.173 4.487 4.660 0.001 0.000 0.303 71 W C 1.706 178.294 176.519 0.117 0.000 1.208 71 W CA 0.355 57.715 57.345 0.025 0.000 1.274 71 W CB -0.109 29.350 29.460 -0.002 0.000 1.138 71 W HN 0.088 nan 8.180 nan 0.000 0.515 72 D N -0.167 120.441 120.400 0.347 0.000 2.264 72 D HA -0.080 4.561 4.640 0.001 0.000 0.208 72 D C 1.820 178.334 176.300 0.356 0.000 0.966 72 D CA 1.158 55.360 54.000 0.336 0.000 0.864 72 D CB -0.312 40.616 40.800 0.213 0.000 0.933 72 D HN 0.224 nan 8.370 nan 0.000 0.499 73 L N -0.122 121.281 121.223 0.299 0.000 2.693 73 L HA 0.314 4.654 4.340 0.001 0.000 0.235 73 L C 0.788 177.882 176.870 0.374 0.000 1.127 73 L CA -0.365 54.652 54.840 0.295 0.000 0.914 73 L CB 0.230 42.488 42.059 0.332 0.000 1.193 73 L HN -0.158 nan 8.230 nan 0.000 0.502 74 A N 1.591 124.679 122.820 0.447 0.000 2.462 74 A HA 0.302 4.623 4.320 0.001 0.000 0.243 74 A C 0.522 178.348 177.584 0.404 0.000 1.076 74 A CA -0.416 51.865 52.037 0.408 0.000 0.773 74 A CB -0.083 19.152 19.000 0.392 0.000 1.010 74 A HN 0.339 nan 8.150 nan 0.000 0.493 75 I N -0.200 120.507 120.570 0.229 0.000 3.112 75 I HA 0.171 4.341 4.170 0.001 0.000 0.284 75 I C 1.408 177.603 176.117 0.130 0.000 1.227 75 I CA -0.355 61.005 61.300 0.101 0.000 1.369 75 I CB 0.388 38.278 38.000 -0.183 0.000 1.376 75 I HN 0.901 nan 8.210 nan 0.000 0.608 76 R N 2.974 123.514 120.500 0.066 0.000 2.154 76 R HA -0.207 4.134 4.340 0.001 0.000 0.248 76 R C 2.040 178.317 176.300 -0.039 0.000 1.155 76 R CA 1.938 58.058 56.100 0.034 0.000 0.979 76 R CB -0.452 29.854 30.300 0.009 0.000 0.869 76 R HN 0.942 nan 8.270 nan 0.000 0.452 77 A N -0.671 122.067 122.820 -0.137 0.000 2.019 77 A HA -0.145 4.176 4.320 0.001 0.000 0.219 77 A C 1.211 178.552 177.584 -0.406 0.000 1.164 77 A CA 1.088 52.941 52.037 -0.307 0.000 0.644 77 A CB -0.278 18.446 19.000 -0.460 0.000 0.805 77 A HN 0.506 nan 8.150 nan 0.000 0.449 78 Y N -1.920 118.400 120.300 0.033 0.000 2.462 78 Y HA 0.270 4.821 4.550 0.001 0.000 0.253 78 Y C 0.665 176.687 175.900 0.204 0.000 1.095 78 Y CA -0.030 58.156 58.100 0.144 0.000 1.283 78 Y CB 0.573 39.118 38.460 0.142 0.000 1.138 78 Y HN 0.315 nan 8.280 nan 0.000 0.522 79 N N -0.184 118.637 118.700 0.201 0.000 2.581 79 N HA 0.071 4.812 4.740 0.001 0.000 0.279 79 N C 0.085 175.562 175.510 -0.056 0.000 1.124 79 N CA -0.089 52.985 53.050 0.041 0.000 0.833 79 N CB 1.280 39.727 38.487 -0.066 0.000 1.338 79 N HN -0.261 nan 8.380 nan 0.000 0.533 80 K N 1.549 121.914 120.400 -0.059 0.000 2.360 80 K HA -0.037 4.284 4.320 0.001 0.000 0.201 80 K C 1.142 177.717 176.600 -0.041 0.000 1.046 80 K CA 1.140 57.401 56.287 -0.043 0.000 0.945 80 K CB -0.151 32.322 32.500 -0.046 0.000 0.750 80 K HN 0.663 nan 8.250 nan 0.000 0.464 81 E N -0.496 119.640 120.200 -0.107 0.000 2.347 81 E HA -0.083 4.267 4.350 0.001 0.000 0.196 81 E C 0.282 176.962 176.600 0.134 0.000 1.008 81 E CA 0.679 57.054 56.400 -0.040 0.000 0.852 81 E CB -0.064 29.578 29.700 -0.096 0.000 0.783 81 E HN 0.699 nan 8.360 nan 0.000 0.505 82 H N 0.639 119.735 119.070 0.044 0.000 2.423 82 H HA 0.162 4.718 4.556 0.001 0.000 0.227 82 H C 0.820 176.165 175.328 0.028 0.000 1.596 82 H CA -0.669 55.407 56.048 0.047 0.000 1.207 82 H CB 0.500 30.305 29.762 0.073 0.000 1.595 82 H HN -0.005 nan 8.280 nan 0.000 0.534 83 Q N 0.453 120.330 119.800 0.128 0.000 2.291 83 Q HA -0.118 4.222 4.340 0.001 0.000 0.206 83 Q C 0.806 176.835 176.000 0.049 0.000 0.976 83 Q CA 1.005 56.847 55.803 0.066 0.000 0.875 83 Q CB 0.233 28.996 28.738 0.042 0.000 0.927 83 Q HN 0.666 nan 8.270 nan 0.000 0.450 84 D N 0.446 120.877 120.400 0.051 0.000 2.347 84 D HA -0.042 4.598 4.640 0.001 0.000 0.213 84 D C 0.119 176.434 176.300 0.025 0.000 0.985 84 D CA 0.444 54.460 54.000 0.027 0.000 0.879 84 D CB 0.187 40.997 40.800 0.018 0.000 0.919 84 D HN 0.307 nan 8.370 nan 0.000 0.526 85 Q N 0.898 120.723 119.800 0.042 0.000 2.681 85 Q HA 0.189 4.529 4.340 0.001 0.000 0.222 85 Q C 0.852 176.862 176.000 0.017 0.000 1.258 85 Q CA -0.264 55.559 55.803 0.032 0.000 1.014 85 Q CB 1.434 30.205 28.738 0.055 0.000 1.384 85 Q HN -0.021 nan 8.270 nan 0.000 0.570 86 V N 1.275 121.193 119.914 0.007 0.000 2.599 86 V HA -0.096 4.025 4.120 0.001 0.000 0.245 86 V C 1.771 177.865 176.094 0.001 0.000 1.046 86 V CA 1.406 63.701 62.300 -0.008 0.000 1.065 86 V CB -0.011 31.811 31.823 -0.003 0.000 0.703 86 V HN 0.562 nan 8.190 nan 0.000 0.464 87 R N 0.021 120.542 120.500 0.034 0.000 2.119 87 R HA 0.443 4.783 4.340 0.001 0.000 0.202 87 R C 0.965 177.340 176.300 0.126 0.000 1.114 87 R CA 0.690 56.843 56.100 0.089 0.000 1.089 87 R CB 0.058 30.393 30.300 0.058 0.000 1.000 87 R HN 0.383 nan 8.270 nan 0.000 0.487 88 A N 1.008 123.854 122.820 0.043 0.000 2.331 88 A HA 0.628 4.949 4.320 0.001 0.000 0.283 88 A C 0.223 177.789 177.584 -0.029 0.000 1.142 88 A CA 0.395 52.412 52.037 -0.033 0.000 0.812 88 A CB 0.739 19.690 19.000 -0.081 0.000 1.074 88 A HN 0.484 nan 8.150 nan 0.000 0.497 89 G N -0.020 108.719 108.800 -0.102 0.000 2.293 89 G HA2 0.181 4.142 3.960 0.001 0.000 0.282 89 G HA3 0.181 4.142 3.960 0.001 0.000 0.282 89 G C -1.171 173.900 174.900 0.285 0.000 1.299 89 G CA -0.563 44.577 45.100 0.066 0.000 1.018 89 G HN 1.078 nan 8.290 nan 0.000 0.478 90 Y N 0.251 120.756 120.300 0.341 0.000 2.308 90 Y HA 0.684 5.234 4.550 -0.000 0.000 0.329 90 Y C -0.554 175.505 175.900 0.264 0.000 1.111 90 Y CA -0.256 58.081 58.100 0.394 0.000 1.179 90 Y CB 1.200 39.817 38.460 0.261 0.000 1.201 90 Y HN 0.453 nan 8.280 nan 0.000 0.483 91 Y N 5.889 126.044 120.300 -0.242 0.000 2.388 91 Y HA 0.354 4.904 4.550 0.001 0.000 0.328 91 Y C -0.886 174.757 175.900 -0.429 0.000 0.963 91 Y CA -1.237 56.740 58.100 -0.204 0.000 1.240 91 Y CB 0.495 38.897 38.460 -0.096 0.000 1.118 91 Y HN 0.426 nan 8.280 nan 0.000 0.484 92 L N 1.908 122.653 121.223 -0.797 0.000 2.436 92 L HA 0.320 4.661 4.340 0.001 0.000 0.265 92 L C 0.825 177.470 176.870 -0.375 0.000 1.168 92 L CA 0.133 54.649 54.840 -0.541 0.000 0.815 92 L CB 0.936 42.516 42.059 -0.799 0.000 1.109 92 L HN 0.605 nan 8.230 nan 0.000 0.462 93 S N 2.352 117.941 115.700 -0.186 0.000 2.600 93 S HA 0.520 4.990 4.470 0.001 0.000 0.265 93 S C -0.213 174.332 174.600 -0.092 0.000 1.325 93 S CA -0.437 57.696 58.200 -0.112 0.000 1.002 93 S CB 0.240 63.380 63.200 -0.099 0.000 0.921 93 S HN 0.399 nan 8.310 nan 0.000 0.554 94 I N 3.683 124.238 120.570 -0.024 0.000 2.537 94 I HA 0.316 4.486 4.170 0.001 0.000 0.276 94 I C -2.471 173.637 176.117 -0.016 0.000 1.063 94 I CA -2.288 59.018 61.300 0.010 0.000 1.144 94 I CB 1.640 39.683 38.000 0.072 0.000 1.252 94 I HN 0.436 nan 8.210 nan 0.000 0.480 95 P HA 0.059 nan 4.420 nan 0.000 0.266 95 P C 1.055 178.331 177.300 -0.041 0.000 1.195 95 P CA 0.879 63.947 63.100 -0.055 0.000 0.768 95 P CB 0.737 32.406 31.700 -0.052 0.000 0.838 96 G N 2.021 110.783 108.800 -0.064 0.000 2.253 96 G HA2 -0.263 3.697 3.960 0.001 0.000 0.251 96 G HA3 -0.263 3.697 3.960 0.001 0.000 0.251 96 G C 0.992 175.874 174.900 -0.031 0.000 0.998 96 G CA 0.395 45.467 45.100 -0.046 0.000 0.621 96 G HN 0.526 nan 8.290 nan 0.000 0.524 97 K N -0.776 119.612 120.400 -0.020 0.000 2.567 97 K HA 0.231 4.551 4.320 0.001 0.000 0.199 97 K C 0.649 177.264 176.600 0.024 0.000 1.412 97 K CA 0.659 56.950 56.287 0.007 0.000 1.020 97 K CB 0.867 33.381 32.500 0.023 0.000 1.487 97 K HN 0.362 nan 8.250 nan 0.000 0.531 98 K N 0.834 121.246 120.400 0.020 0.000 2.613 98 K HA 0.480 4.801 4.320 0.001 0.000 0.248 98 K C -0.049 176.552 176.600 0.003 0.000 0.959 98 K CA -0.064 56.250 56.287 0.045 0.000 0.855 98 K CB 1.763 34.307 32.500 0.073 0.000 1.143 98 K HN -0.022 nan 8.250 nan 0.000 0.437 99 A N 4.050 126.881 122.820 0.020 0.000 1.903 99 A HA 0.062 4.382 4.320 0.001 0.000 0.213 99 A C 0.638 178.194 177.584 -0.047 0.000 1.185 99 A CA 0.441 52.457 52.037 -0.035 0.000 0.628 99 A CB 0.053 19.060 19.000 0.010 0.000 0.830 99 A HN 0.451 nan 8.150 nan 0.000 0.446 100 V N 1.590 121.468 119.914 -0.060 0.000 2.811 100 V HA 0.340 4.460 4.120 0.001 0.000 0.302 100 V C -0.110 175.863 176.094 -0.202 0.000 1.063 100 V CA 0.124 62.274 62.300 -0.251 0.000 1.088 100 V CB 0.930 32.496 31.823 -0.427 0.000 0.982 100 V HN 0.728 nan 8.190 nan 0.000 0.485 101 E N 4.524 124.568 120.200 -0.259 0.000 2.429 101 E HA 0.816 5.167 4.350 0.001 0.000 0.276 101 E C -1.285 175.137 176.600 -0.298 0.000 0.953 101 E CA -0.765 55.507 56.400 -0.214 0.000 0.787 101 E CB 2.310 31.952 29.700 -0.097 0.000 1.307 101 E HN 0.771 nan 8.360 nan 0.000 0.458 102 S N 0.404 115.865 115.700 -0.397 0.000 2.611 102 S HA 0.642 5.113 4.470 0.001 0.000 0.268 102 S C -1.658 172.695 174.600 -0.411 0.000 1.156 102 S CA -1.017 56.998 58.200 -0.307 0.000 0.817 102 S CB 1.246 64.259 63.200 -0.313 0.000 1.122 102 S HN 0.610 nan 8.310 nan 0.000 0.466 103 F N 1.179 121.015 119.950 -0.190 0.000 2.536 103 F HA 0.712 5.239 4.527 0.001 0.000 0.322 103 F C -0.575 175.260 175.800 0.058 0.000 1.144 103 F CA -0.776 57.214 58.000 -0.016 0.000 0.924 103 F CB 1.490 40.672 39.000 0.303 0.000 1.181 103 F HN 1.069 nan 8.300 nan 0.000 0.438 104 C N 7.992 126.987 119.300 -0.507 0.000 2.382 104 C HA 0.859 5.319 4.460 0.001 0.000 0.327 104 C C -1.230 173.435 174.990 -0.543 0.000 1.250 104 C CA -0.357 58.426 59.018 -0.391 0.000 1.707 104 C CB -0.272 27.347 27.740 -0.203 0.000 2.272 104 C HN 0.841 nan 8.230 nan 0.000 0.506 105 Y N 4.111 124.164 120.300 -0.411 0.000 2.581 105 Y HA 0.826 5.376 4.550 0.000 0.000 0.345 105 Y C -1.077 174.780 175.900 -0.071 0.000 1.036 105 Y CA -1.472 56.415 58.100 -0.355 0.000 1.042 105 Y CB 0.469 38.669 38.460 -0.434 0.000 1.289 105 Y HN 0.595 nan 8.280 nan 0.000 0.471 106 L N 0.979 122.219 121.223 0.029 0.000 2.391 106 L HA 0.442 4.782 4.340 0.001 0.000 0.266 106 L C 0.071 176.725 176.870 -0.360 0.000 1.035 106 L CA -1.576 53.247 54.840 -0.028 0.000 0.877 106 L CB 0.638 42.732 42.059 0.058 0.000 1.504 106 L HN 0.728 nan 8.230 nan 0.000 0.503 107 N N 1.327 119.623 118.700 -0.673 0.000 2.301 107 N HA -0.052 4.688 4.740 0.001 0.000 0.267 107 N C -1.971 173.097 175.510 -0.736 0.000 1.304 107 N CA -0.687 51.686 53.050 -1.128 0.000 0.851 107 N CB 1.038 38.662 38.487 -1.439 0.000 1.070 107 N HN 0.237 nan 8.380 nan 0.000 0.483 108 P HA -0.038 nan 4.420 nan 0.000 0.222 108 P C 0.447 177.753 177.300 0.010 0.000 1.147 108 P CA 0.885 63.895 63.100 -0.150 0.000 0.790 108 P CB 0.286 31.944 31.700 -0.070 0.000 0.780 109 N N -1.275 117.431 118.700 0.011 0.000 2.515 109 N HA -0.020 4.720 4.740 0.001 0.000 0.185 109 N C -0.056 175.621 175.510 0.278 0.000 1.109 109 N CA 0.491 53.630 53.050 0.149 0.000 0.903 109 N CB -0.342 38.260 38.487 0.192 0.000 0.969 109 N HN 0.111 nan 8.380 nan 0.000 0.450 110 F N 2.030 121.978 119.950 -0.004 0.000 2.651 110 F HA 0.129 4.657 4.527 0.002 0.000 0.347 110 F C 1.291 177.106 175.800 0.026 0.000 1.284 110 F CA -0.966 56.974 58.000 -0.101 0.000 1.175 110 F CB -1.237 37.686 39.000 -0.128 0.000 1.542 110 F HN -0.213 nan 8.300 nan 0.000 0.661 111 T N -0.551 114.166 114.554 0.272 0.000 2.936 111 T HA 0.389 4.740 4.350 0.001 0.000 0.282 111 T C -1.829 172.967 174.700 0.161 0.000 1.003 111 T CA -2.188 60.027 62.100 0.192 0.000 1.005 111 T CB 2.004 70.971 68.868 0.166 0.000 1.097 111 T HN -0.011 nan 8.240 nan 0.000 0.532 112 P HA -0.089 nan 4.420 nan 0.000 0.218 112 P C 0.942 178.289 177.300 0.078 0.000 1.148 112 P CA 1.111 64.261 63.100 0.082 0.000 0.822 112 P CB -0.088 31.651 31.700 0.066 0.000 0.784 113 D N -3.279 117.173 120.400 0.087 0.000 2.340 113 D HA -0.114 4.526 4.640 0.001 0.000 0.220 113 D C 0.721 177.069 176.300 0.080 0.000 1.039 113 D CA 0.160 54.198 54.000 0.064 0.000 0.866 113 D CB -1.304 39.521 40.800 0.042 0.000 0.913 113 D HN 0.224 nan 8.370 nan 0.000 0.523 114 H N 1.222 120.309 119.070 0.028 0.000 2.848 114 H HA 0.066 4.622 4.556 0.000 0.000 0.341 114 H C -1.643 173.661 175.328 -0.040 0.000 1.060 114 H CA -1.063 55.000 56.048 0.026 0.000 1.444 114 H CB 1.674 31.485 29.762 0.082 0.000 1.446 114 H HN -0.176 nan 8.280 nan 0.000 0.583 115 P HA -0.101 nan 4.420 nan 0.000 0.219 115 P C 1.381 178.661 177.300 -0.033 0.000 1.146 115 P CA 1.015 64.059 63.100 -0.094 0.000 0.808 115 P CB 0.367 31.968 31.700 -0.165 0.000 0.779 116 R N -1.014 119.551 120.500 0.108 0.000 2.153 116 R HA 0.069 4.409 4.340 0.001 0.000 0.218 116 R C 2.025 178.130 176.300 -0.324 0.000 1.072 116 R CA 0.793 56.712 56.100 -0.301 0.000 0.990 116 R CB -1.048 28.769 30.300 -0.806 0.000 0.889 116 R HN 0.258 nan 8.270 nan 0.000 0.452 117 I N 1.244 121.726 120.570 -0.147 0.000 2.286 117 I HA -0.193 3.978 4.170 0.001 0.000 0.245 117 I C 2.294 178.369 176.117 -0.070 0.000 1.104 117 I CA 1.128 62.358 61.300 -0.117 0.000 1.397 117 I CB -0.914 37.064 38.000 -0.036 0.000 1.072 117 I HN 0.111 nan 8.210 nan 0.000 0.417 118 Q N 0.706 120.483 119.800 -0.037 0.000 2.096 118 Q HA -0.123 4.218 4.340 0.001 0.000 0.204 118 Q C 2.253 178.217 176.000 -0.059 0.000 0.982 118 Q CA 1.857 57.639 55.803 -0.035 0.000 0.850 118 Q CB -0.343 28.380 28.738 -0.026 0.000 0.901 118 Q HN 0.531 nan 8.270 nan 0.000 0.422 119 A N 0.571 123.336 122.820 -0.093 0.000 2.167 119 A HA -0.055 4.266 4.320 0.001 0.000 0.214 119 A C 0.508 178.024 177.584 -0.113 0.000 1.151 119 A CA 0.399 52.375 52.037 -0.103 0.000 0.735 119 A CB -0.093 18.830 19.000 -0.128 0.000 0.802 119 A HN 0.394 nan 8.150 nan 0.000 0.467 120 K N 0.163 120.488 120.400 -0.124 0.000 3.096 120 K HA -0.118 4.203 4.320 0.001 0.000 0.266 120 K C -0.619 175.897 176.600 -0.140 0.000 1.043 120 K CA 0.772 56.994 56.287 -0.108 0.000 0.758 120 K CB -2.540 29.924 32.500 -0.061 0.000 1.260 120 K HN 0.490 nan 8.250 nan 0.000 0.481 121 T N 2.200 116.604 114.554 -0.250 0.000 2.888 121 T HA 0.175 4.526 4.350 0.001 0.000 0.301 121 T C -2.100 172.505 174.700 -0.158 0.000 1.001 121 T CA -0.965 60.938 62.100 -0.327 0.000 1.147 121 T CB 0.675 69.131 68.868 -0.687 0.000 0.931 121 T HN -0.007 nan 8.240 nan 0.000 0.541 122 P HA 0.043 nan 4.420 nan 0.000 0.266 122 P C 0.976 178.336 177.300 0.099 0.000 1.193 122 P CA 0.696 63.815 63.100 0.033 0.000 0.770 122 P CB 0.216 31.983 31.700 0.112 0.000 0.836 123 T N -1.783 112.803 114.554 0.053 0.000 6.412 123 T HA -0.250 4.100 4.350 0.001 0.000 0.279 123 T C 0.027 174.635 174.700 -0.153 0.000 2.177 123 T CA 0.954 63.046 62.100 -0.013 0.000 3.599 123 T CB -2.928 65.957 68.868 0.027 0.000 1.259 123 T HN 0.605 nan 8.240 nan 0.000 1.146 124 H N 1.947 120.919 119.070 -0.164 0.000 2.488 124 H HA 0.835 5.391 4.556 0.001 0.000 0.322 124 H C 0.208 175.407 175.328 -0.214 0.000 1.078 124 H CA -0.343 55.486 56.048 -0.365 0.000 1.260 124 H CB 1.161 30.496 29.762 -0.712 0.000 1.425 124 H HN 0.603 nan 8.280 nan 0.000 0.471 125 E N 1.337 121.551 120.200 0.023 0.000 2.408 125 E HA 0.355 4.706 4.350 0.001 0.000 0.275 125 E C -0.988 175.686 176.600 0.124 0.000 0.935 125 E CA -1.070 55.360 56.400 0.050 0.000 0.775 125 E CB 2.822 32.551 29.700 0.049 0.000 1.277 125 E HN 0.194 nan 8.360 nan 0.000 0.455 126 V N 2.784 122.750 119.914 0.086 0.000 2.488 126 V HA 0.088 4.208 4.120 0.001 0.000 0.277 126 V C 0.220 176.353 176.094 0.065 0.000 1.046 126 V CA -0.743 61.625 62.300 0.113 0.000 0.986 126 V CB 0.448 32.328 31.823 0.096 0.000 0.989 126 V HN 0.562 nan 8.190 nan 0.000 0.475 127 N N 2.816 121.555 118.700 0.064 0.000 2.395 127 N HA 0.153 4.893 4.740 0.001 0.000 0.246 127 N C -0.202 175.206 175.510 -0.169 0.000 1.246 127 N CA -0.019 52.962 53.050 -0.114 0.000 0.879 127 N CB 1.290 39.699 38.487 -0.129 0.000 1.098 127 N HN 0.653 nan 8.380 nan 0.000 0.444 128 V N -0.992 118.731 119.914 -0.318 0.000 2.547 128 V HA 0.750 4.870 4.120 0.001 0.000 0.299 128 V C -0.845 175.063 176.094 -0.310 0.000 1.040 128 V CA -0.897 61.300 62.300 -0.172 0.000 0.913 128 V CB 0.988 32.795 31.823 -0.027 0.000 0.992 128 V HN 0.567 nan 8.190 nan 0.000 0.449 129 W N 2.811 124.249 121.300 0.231 0.000 2.950 129 W HA 0.731 5.392 4.660 0.002 0.000 0.340 129 W C -2.256 174.355 176.519 0.154 0.000 1.139 129 W CA -1.732 55.742 57.345 0.214 0.000 1.188 129 W CB 1.755 31.291 29.460 0.127 0.000 1.426 129 W HN 0.511 nan 8.180 nan 0.000 0.531 130 P HA -0.010 nan 4.420 nan 0.000 0.274 130 P C -0.317 177.144 177.300 0.269 0.000 1.256 130 P CA -0.116 63.115 63.100 0.219 0.000 0.795 130 P CB 0.760 32.459 31.700 -0.001 0.000 1.038 131 D N 0.332 120.875 120.400 0.239 0.000 2.487 131 D HA -0.084 4.556 4.640 0.001 0.000 0.243 131 D C 1.200 177.626 176.300 0.211 0.000 1.154 131 D CA 0.277 54.396 54.000 0.197 0.000 0.876 131 D CB 0.659 41.553 40.800 0.158 0.000 1.161 131 D HN 0.349 nan 8.370 nan 0.000 0.478 132 E N 2.015 122.307 120.200 0.153 0.000 2.110 132 E HA -0.195 4.156 4.350 0.001 0.000 0.193 132 E C 1.697 178.357 176.600 0.100 0.000 0.988 132 E CA 2.218 58.694 56.400 0.127 0.000 0.804 132 E CB -0.173 29.570 29.700 0.072 0.000 0.745 132 E HN 0.628 nan 8.360 nan 0.000 0.458 133 T N -1.783 112.815 114.554 0.073 0.000 2.915 133 T HA -0.075 4.276 4.350 0.001 0.000 0.269 133 T C 1.727 176.430 174.700 0.004 0.000 1.071 133 T CA 1.199 63.321 62.100 0.035 0.000 1.132 133 T CB -0.170 68.714 68.868 0.027 0.000 0.878 133 T HN 0.118 nan 8.240 nan 0.000 0.479 134 K N 0.168 120.575 120.400 0.012 0.000 2.243 134 K HA 0.042 4.362 4.320 0.001 0.000 0.201 134 K C 0.604 176.971 176.600 -0.389 0.000 1.051 134 K CA 0.696 56.902 56.287 -0.135 0.000 0.970 134 K CB 0.146 32.612 32.500 -0.057 0.000 0.755 134 K HN 0.527 nan 8.250 nan 0.000 0.465 135 H N 0.718 119.819 119.070 0.052 0.000 2.386 135 H HA 0.213 4.769 4.556 0.000 0.000 0.232 135 H C -2.603 172.791 175.328 0.110 0.000 1.416 135 H CA -2.082 54.012 56.048 0.077 0.000 1.285 135 H CB 0.576 30.400 29.762 0.103 0.000 1.625 135 H HN 0.041 nan 8.280 nan 0.000 0.521 136 P HA 0.020 nan 4.420 nan 0.000 0.267 136 P C 1.258 178.626 177.300 0.113 0.000 1.205 136 P CA 1.095 64.249 63.100 0.090 0.000 0.765 136 P CB 0.957 32.680 31.700 0.038 0.000 0.828 137 G N 2.843 111.697 108.800 0.090 0.000 2.234 137 G HA2 -0.392 3.569 3.960 0.001 0.000 0.260 137 G HA3 -0.392 3.569 3.960 0.001 0.000 0.260 137 G C 0.643 175.609 174.900 0.109 0.000 0.987 137 G CA 0.318 45.464 45.100 0.077 0.000 0.625 137 G HN 0.493 nan 8.290 nan 0.000 0.532 138 F N 1.352 121.312 119.950 0.016 0.000 2.113 138 F HA 0.024 4.550 4.527 -0.001 0.000 0.297 138 F C 2.634 178.353 175.800 -0.134 0.000 1.103 138 F CA 2.623 60.625 58.000 0.002 0.000 1.248 138 F CB -0.426 38.588 39.000 0.023 0.000 0.999 138 F HN 0.354 nan 8.300 nan 0.000 0.475 139 Q N 0.115 119.637 119.800 -0.463 0.000 2.061 139 Q HA -0.232 4.108 4.340 0.001 0.000 0.204 139 Q C 1.816 177.315 176.000 -0.834 0.000 0.984 139 Q CA 2.201 57.348 55.803 -1.093 0.000 0.846 139 Q CB -0.305 27.791 28.738 -1.070 0.000 0.902 139 Q HN 0.405 nan 8.270 nan 0.000 0.421 140 D N -0.202 119.938 120.400 -0.434 0.000 2.117 140 D HA -0.146 4.494 4.640 0.001 0.000 0.198 140 D C 1.597 177.764 176.300 -0.222 0.000 0.982 140 D CA 0.834 54.666 54.000 -0.280 0.000 0.828 140 D CB -0.389 40.330 40.800 -0.135 0.000 0.967 140 D HN 0.272 nan 8.370 nan 0.000 0.464 141 F N 1.946 121.746 119.950 -0.250 0.000 2.095 141 F HA -0.181 4.346 4.527 0.000 0.000 0.298 141 F C 2.238 177.932 175.800 -0.176 0.000 1.104 141 F CA 1.708 59.613 58.000 -0.159 0.000 1.232 141 F CB -0.304 38.631 39.000 -0.108 0.000 0.987 141 F HN -0.063 nan 8.300 nan 0.000 0.475 142 A N -0.018 122.525 122.820 -0.461 0.000 1.902 142 A HA -0.192 4.129 4.320 0.001 0.000 0.217 142 A C 2.134 179.566 177.584 -0.253 0.000 1.181 142 A CA 1.856 53.637 52.037 -0.426 0.000 0.623 142 A CB -0.883 17.630 19.000 -0.811 0.000 0.818 142 A HN 0.575 nan 8.150 nan 0.000 0.443 143 E N -1.073 118.894 120.200 -0.388 0.000 2.072 143 E HA -0.239 4.112 4.350 0.001 0.000 0.191 143 E C 2.241 178.759 176.600 -0.137 0.000 0.985 143 E CA 1.319 57.586 56.400 -0.222 0.000 0.801 143 E CB -0.126 29.431 29.700 -0.239 0.000 0.750 143 E HN 0.678 nan 8.360 nan 0.000 0.452 144 Q N 0.262 119.975 119.800 -0.145 0.000 2.124 144 Q HA -0.219 4.121 4.340 0.001 0.000 0.202 144 Q C 1.827 177.742 176.000 -0.142 0.000 0.977 144 Q CA 1.395 57.160 55.803 -0.065 0.000 0.850 144 Q CB -0.427 28.240 28.738 -0.118 0.000 0.901 144 Q HN 0.374 nan 8.270 nan 0.000 0.429 145 Y N -0.380 119.673 120.300 -0.413 0.000 2.181 145 Y HA -0.282 4.267 4.550 -0.000 0.000 0.288 145 Y C 1.917 177.680 175.900 -0.227 0.000 1.146 145 Y CA 1.867 59.759 58.100 -0.346 0.000 1.164 145 Y CB -0.769 37.444 38.460 -0.413 0.000 0.982 145 Y HN 0.314 nan 8.280 nan 0.000 0.515 146 Y N -0.811 119.203 120.300 -0.477 0.000 2.081 146 Y HA -0.358 4.191 4.550 -0.000 0.000 0.280 146 Y C 1.929 177.375 175.900 -0.756 0.000 1.163 146 Y CA 2.370 60.056 58.100 -0.691 0.000 1.135 146 Y CB -0.886 37.187 38.460 -0.644 0.000 0.970 146 Y HN 0.224 nan 8.280 nan 0.000 0.498 147 W N 0.080 121.355 121.300 -0.042 0.000 2.467 147 W HA -0.119 4.540 4.660 -0.001 0.000 0.275 147 W C 2.041 178.483 176.519 -0.129 0.000 1.239 147 W CA 0.475 57.777 57.345 -0.073 0.000 1.266 147 W CB -0.186 29.227 29.460 -0.077 0.000 1.112 147 W HN 0.036 nan 8.180 nan 0.000 0.576 148 D N -0.078 120.276 120.400 -0.077 0.000 2.097 148 D HA -0.165 4.475 4.640 0.001 0.000 0.197 148 D C 2.251 178.388 176.300 -0.272 0.000 0.984 148 D CA 1.232 55.166 54.000 -0.110 0.000 0.826 148 D CB -0.835 39.904 40.800 -0.102 0.000 0.973 148 D HN 0.013 nan 8.370 nan 0.000 0.460 149 V N 0.229 119.721 119.914 -0.704 0.000 2.719 149 V HA -0.129 3.992 4.120 0.001 0.000 0.252 149 V C 1.897 177.545 176.094 -0.744 0.000 1.065 149 V CA 0.814 62.582 62.300 -0.886 0.000 1.086 149 V CB -0.399 30.595 31.823 -1.382 0.000 0.700 149 V HN 0.045 nan 8.190 nan 0.000 0.467 150 F N 1.721 121.236 119.950 -0.724 0.000 2.102 150 F HA 0.002 4.528 4.527 -0.000 0.000 0.298 150 F C 2.121 177.988 175.800 0.112 0.000 1.105 150 F CA 2.039 59.965 58.000 -0.124 0.000 1.239 150 F CB -0.828 38.176 39.000 0.007 0.000 0.991 150 F HN 0.198 nan 8.300 nan 0.000 0.474 151 G N 0.476 109.459 108.800 0.305 0.000 2.418 151 G HA2 -0.277 3.684 3.960 0.001 0.000 0.217 151 G HA3 -0.277 3.684 3.960 0.001 0.000 0.217 151 G C 1.571 176.602 174.900 0.218 0.000 1.158 151 G CA 0.915 46.195 45.100 0.300 0.000 0.771 151 G HN 0.438 nan 8.290 nan 0.000 0.545 152 L N 1.252 122.560 121.223 0.143 0.000 2.042 152 L HA -0.011 4.329 4.340 0.001 0.000 0.210 152 L C 2.803 179.649 176.870 -0.039 0.000 1.076 152 L CA 2.510 57.419 54.840 0.116 0.000 0.749 152 L CB -0.749 41.291 42.059 -0.032 0.000 0.893 152 L HN 0.160 nan 8.230 nan 0.000 0.432 153 S N -0.779 114.878 115.700 -0.071 0.000 2.382 153 S HA -0.149 4.322 4.470 0.001 0.000 0.228 153 S C 1.977 176.510 174.600 -0.113 0.000 1.027 153 S CA 1.313 59.456 58.200 -0.094 0.000 0.991 153 S CB -0.354 62.830 63.200 -0.027 0.000 0.823 153 S HN 0.582 nan 8.310 nan 0.000 0.469 154 S N 1.774 117.458 115.700 -0.027 0.000 2.370 154 S HA -0.100 4.370 4.470 0.001 0.000 0.226 154 S C 2.283 176.871 174.600 -0.020 0.000 1.033 154 S CA 1.080 59.297 58.200 0.028 0.000 1.011 154 S CB -0.543 62.705 63.200 0.081 0.000 0.852 154 S HN 0.621 nan 8.310 nan 0.000 0.457 155 A N 1.420 124.162 122.820 -0.130 0.000 1.877 155 A HA -0.019 4.301 4.320 0.001 0.000 0.216 155 A C 2.127 179.620 177.584 -0.151 0.000 1.186 155 A CA 1.215 53.074 52.037 -0.297 0.000 0.620 155 A CB -0.781 17.674 19.000 -0.909 0.000 0.822 155 A HN 0.454 nan 8.150 nan 0.000 0.443 156 L N -0.659 120.518 121.223 -0.078 0.000 2.083 156 L HA -0.172 4.168 4.340 0.001 0.000 0.209 156 L C 2.464 179.459 176.870 0.207 0.000 1.083 156 L CA 0.956 55.840 54.840 0.073 0.000 0.752 156 L CB -0.484 41.654 42.059 0.132 0.000 0.899 156 L HN 0.372 nan 8.230 nan 0.000 0.433 157 L N -0.542 120.761 121.223 0.134 0.000 2.201 157 L HA -0.182 4.159 4.340 0.001 0.000 0.212 157 L C 2.529 179.593 176.870 0.324 0.000 1.105 157 L CA 1.070 56.045 54.840 0.224 0.000 0.775 157 L CB -0.353 41.752 42.059 0.078 0.000 0.913 157 L HN 0.238 nan 8.230 nan 0.000 0.440 158 K N -0.019 120.490 120.400 0.181 0.000 2.057 158 K HA -0.095 4.226 4.320 0.001 0.000 0.206 158 K C 2.167 178.856 176.600 0.148 0.000 1.050 158 K CA 1.246 57.625 56.287 0.154 0.000 0.935 158 K CB -0.422 32.115 32.500 0.062 0.000 0.715 158 K HN 0.358 nan 8.250 nan 0.000 0.439 159 G N 0.374 109.231 108.800 0.095 0.000 2.421 159 G HA2 -0.253 3.707 3.960 0.001 0.000 0.216 159 G HA3 -0.253 3.707 3.960 0.001 0.000 0.216 159 G C 1.203 176.152 174.900 0.081 0.000 1.171 159 G CA 0.776 45.891 45.100 0.025 0.000 0.775 159 G HN 0.213 nan 8.290 nan 0.000 0.543 160 Y N 1.328 121.745 120.300 0.195 0.000 2.224 160 Y HA 0.002 4.552 4.550 0.000 0.000 0.289 160 Y C 3.154 179.331 175.900 0.461 0.000 1.146 160 Y CA 0.980 59.277 58.100 0.328 0.000 1.182 160 Y CB -0.328 38.294 38.460 0.270 0.000 0.983 160 Y HN 0.271 nan 8.280 nan 0.000 0.524 161 A N 0.067 123.255 122.820 0.614 0.000 1.877 161 A HA -0.175 4.146 4.320 0.001 0.000 0.216 161 A C 2.252 179.905 177.584 0.115 0.000 1.186 161 A CA 1.689 53.915 52.037 0.315 0.000 0.620 161 A CB -1.128 18.011 19.000 0.232 0.000 0.822 161 A HN 0.465 nan 8.150 nan 0.000 0.443 162 L N -0.751 120.544 121.223 0.119 0.000 2.042 162 L HA -0.228 4.112 4.340 0.001 0.000 0.210 162 L C 3.099 180.008 176.870 0.066 0.000 1.076 162 L CA 1.085 55.956 54.840 0.051 0.000 0.749 162 L CB -0.589 41.492 42.059 0.038 0.000 0.893 162 L HN 0.456 nan 8.230 nan 0.000 0.432 163 A N -0.093 122.806 122.820 0.131 0.000 1.978 163 A HA -0.162 4.158 4.320 0.001 0.000 0.220 163 A C 2.081 179.799 177.584 0.223 0.000 1.170 163 A CA 1.477 53.624 52.037 0.185 0.000 0.636 163 A CB -0.602 18.549 19.000 0.252 0.000 0.810 163 A HN 0.428 nan 8.150 nan 0.000 0.448 164 L N -1.284 120.051 121.223 0.187 0.000 2.611 164 L HA 0.242 4.583 4.340 0.001 0.000 0.229 164 L C 1.521 178.345 176.870 -0.076 0.000 1.137 164 L CA 0.477 55.371 54.840 0.090 0.000 0.901 164 L CB -0.021 42.135 42.059 0.162 0.000 1.098 164 L HN 0.575 nan 8.230 nan 0.000 0.456 165 G N -0.372 108.378 108.800 -0.083 0.000 2.136 165 G HA2 -0.214 3.746 3.960 0.001 0.000 0.242 165 G HA3 -0.214 3.746 3.960 0.001 0.000 0.242 165 G C 0.257 175.013 174.900 -0.241 0.000 0.989 165 G CA -0.081 44.933 45.100 -0.143 0.000 0.682 165 G HN 0.166 nan 8.290 nan 0.000 0.522 166 K N 0.510 120.726 120.400 -0.307 0.000 2.210 166 K HA 0.570 4.891 4.320 0.001 0.000 0.236 166 K C 0.689 177.184 176.600 -0.175 0.000 1.016 166 K CA -0.485 55.560 56.287 -0.404 0.000 0.913 166 K CB 0.932 32.909 32.500 -0.872 0.000 1.141 166 K HN 0.556 nan 8.250 nan 0.000 0.462 167 E N -0.100 120.040 120.200 -0.100 0.000 2.392 167 E HA -0.015 4.335 4.350 0.001 0.000 0.259 167 E C 0.693 177.315 176.600 0.036 0.000 1.108 167 E CA 0.065 56.456 56.400 -0.014 0.000 0.916 167 E CB 0.416 30.123 29.700 0.012 0.000 0.989 167 E HN 0.581 nan 8.360 nan 0.000 0.432 168 E N 2.004 122.234 120.200 0.050 0.000 2.268 168 E HA -0.214 4.137 4.350 0.001 0.000 0.195 168 E C 0.417 177.091 176.600 0.123 0.000 0.995 168 E CA 0.849 57.299 56.400 0.083 0.000 0.836 168 E CB -0.238 29.501 29.700 0.064 0.000 0.763 168 E HN 0.457 nan 8.360 nan 0.000 0.491 169 N N 0.108 118.871 118.700 0.105 0.000 2.370 169 N HA 0.006 4.747 4.740 0.001 0.000 0.198 169 N C 0.644 176.225 175.510 0.118 0.000 1.156 169 N CA 0.037 53.152 53.050 0.109 0.000 0.839 169 N CB -0.126 38.398 38.487 0.063 0.000 0.989 169 N HN 0.222 nan 8.380 nan 0.000 0.468 170 F N 0.668 120.577 119.950 -0.068 0.000 2.126 170 F HA -0.164 4.363 4.527 0.000 0.000 0.299 170 F C 1.340 177.064 175.800 -0.126 0.000 1.096 170 F CA 1.611 59.498 58.000 -0.189 0.000 1.255 170 F CB 0.001 38.749 39.000 -0.421 0.000 0.997 170 F HN -0.110 nan 8.300 nan 0.000 0.479 171 F N -0.240 119.876 119.950 0.276 0.000 2.317 171 F HA 0.250 4.777 4.527 0.001 0.000 0.290 171 F C 2.483 178.388 175.800 0.175 0.000 1.075 171 F CA 0.738 58.853 58.000 0.192 0.000 1.380 171 F CB -1.516 37.596 39.000 0.187 0.000 1.093 171 F HN -0.039 nan 8.300 nan 0.000 0.524 172 A N 1.218 124.236 122.820 0.331 0.000 2.019 172 A HA -0.196 4.124 4.320 0.001 0.000 0.219 172 A C 2.266 179.977 177.584 0.212 0.000 1.164 172 A CA 1.597 53.799 52.037 0.275 0.000 0.644 172 A CB -0.910 18.221 19.000 0.218 0.000 0.805 172 A HN 0.482 nan 8.150 nan 0.000 0.449 173 R N -1.393 119.158 120.500 0.085 0.000 2.237 173 R HA -0.091 4.250 4.340 0.001 0.000 0.219 173 R C 0.863 177.074 176.300 -0.148 0.000 1.080 173 R CA 1.519 57.579 56.100 -0.067 0.000 0.995 173 R CB -0.570 29.610 30.300 -0.201 0.000 0.875 173 R HN 0.629 nan 8.270 nan 0.000 0.462 174 H N -0.780 118.369 119.070 0.132 0.000 2.586 174 H HA 0.109 4.665 4.556 0.001 0.000 0.273 174 H C -0.675 174.789 175.328 0.227 0.000 0.997 174 H CA -0.092 56.040 56.048 0.139 0.000 1.177 174 H CB 0.339 30.159 29.762 0.096 0.000 1.471 174 H HN 0.083 nan 8.280 nan 0.000 0.538 175 F N 2.574 122.622 119.950 0.163 0.000 2.359 175 F HA 0.341 4.868 4.527 0.000 0.000 0.370 175 F C -0.555 175.444 175.800 0.331 0.000 1.077 175 F CA -0.921 57.173 58.000 0.156 0.000 1.136 175 F CB 0.220 39.225 39.000 0.008 0.000 1.387 175 F HN -0.281 nan 8.300 nan 0.000 0.468 176 K N 6.247 126.761 120.400 0.191 0.000 2.371 176 K HA 0.398 4.719 4.320 0.001 0.000 0.251 176 K C -2.151 174.511 176.600 0.105 0.000 0.934 176 K CA -1.894 54.507 56.287 0.189 0.000 0.798 176 K CB 2.137 34.725 32.500 0.147 0.000 1.204 176 K HN 0.097 nan 8.250 nan 0.000 0.427 177 P HA -0.189 nan 4.420 nan 0.000 0.216 177 P C 0.161 177.475 177.300 0.024 0.000 1.150 177 P CA 1.306 64.272 63.100 -0.223 0.000 0.843 177 P CB 0.281 31.642 31.700 -0.564 0.000 0.787 178 D N -1.190 119.250 120.400 0.065 0.000 2.317 178 D HA -0.091 4.549 4.640 0.001 0.000 0.211 178 D C 0.825 177.357 176.300 0.387 0.000 0.966 178 D CA 1.237 55.348 54.000 0.186 0.000 0.876 178 D CB -0.227 40.648 40.800 0.124 0.000 0.927 178 D HN 0.390 nan 8.370 nan 0.000 0.519 179 D N -2.396 118.209 120.400 0.341 0.000 2.516 179 D HA -0.014 4.626 4.640 0.001 0.000 0.241 179 D C 0.410 176.971 176.300 0.434 0.000 1.246 179 D CA -0.235 54.061 54.000 0.493 0.000 0.808 179 D CB -0.539 40.524 40.800 0.438 0.000 1.147 179 D HN -0.202 nan 8.370 nan 0.000 0.527 180 T N 0.737 115.456 114.554 0.274 0.000 2.934 180 T HA 0.095 4.446 4.350 0.001 0.000 0.306 180 T C 0.986 175.826 174.700 0.234 0.000 1.042 180 T CA -0.036 62.215 62.100 0.251 0.000 1.145 180 T CB 0.339 69.354 68.868 0.244 0.000 0.982 180 T HN 0.186 nan 8.240 nan 0.000 0.544 181 L N 3.880 125.234 121.223 0.218 0.000 2.627 181 L HA 0.315 4.655 4.340 0.001 0.000 0.232 181 L C 1.599 178.533 176.870 0.108 0.000 1.150 181 L CA -0.476 54.476 54.840 0.188 0.000 0.917 181 L CB -0.729 41.425 42.059 0.158 0.000 1.104 181 L HN 0.716 nan 8.230 nan 0.000 0.445 182 A N 0.346 123.219 122.820 0.089 0.000 2.466 182 A HA 0.376 4.696 4.320 0.001 0.000 0.238 182 A C 0.516 178.095 177.584 -0.007 0.000 1.074 182 A CA 0.222 52.198 52.037 -0.103 0.000 0.774 182 A CB 0.198 19.013 19.000 -0.307 0.000 1.015 182 A HN 0.345 nan 8.150 nan 0.000 0.498 183 S N -0.001 115.621 115.700 -0.130 0.000 2.549 183 S HA 0.677 5.147 4.470 0.001 0.000 0.280 183 S C -0.852 173.727 174.600 -0.035 0.000 1.109 183 S CA -0.736 57.472 58.200 0.014 0.000 0.905 183 S CB 1.452 64.691 63.200 0.065 0.000 1.081 183 S HN 0.824 nan 8.310 nan 0.000 0.477 184 V N 1.953 121.776 119.914 -0.150 0.000 2.483 184 V HA 0.612 4.733 4.120 0.001 0.000 0.295 184 V C -0.600 175.371 176.094 -0.205 0.000 1.035 184 V CA -0.602 61.580 62.300 -0.196 0.000 0.896 184 V CB 1.626 33.135 31.823 -0.524 0.000 0.986 184 V HN 0.843 nan 8.190 nan 0.000 0.447 185 V N 5.962 125.842 119.914 -0.057 0.000 2.487 185 V HA 0.446 4.567 4.120 0.001 0.000 0.298 185 V C -0.289 175.866 176.094 0.102 0.000 1.028 185 V CA -0.526 61.764 62.300 -0.016 0.000 0.860 185 V CB 1.741 33.548 31.823 -0.027 0.000 0.991 185 V HN 0.637 nan 8.190 nan 0.000 0.427 186 L N 6.305 127.661 121.223 0.221 0.000 2.314 186 L HA 0.531 4.872 4.340 0.001 0.000 0.275 186 L C -0.460 176.648 176.870 0.397 0.000 1.068 186 L CA -0.087 54.961 54.840 0.346 0.000 0.894 186 L CB 0.467 42.788 42.059 0.436 0.000 1.275 186 L HN 0.507 nan 8.230 nan 0.000 0.432 187 I N 3.188 123.910 120.570 0.253 0.000 2.342 187 I HA 0.326 4.497 4.170 0.001 0.000 0.291 187 I C 0.432 176.558 176.117 0.014 0.000 1.010 187 I CA -0.267 61.063 61.300 0.051 0.000 1.308 187 I CB 1.204 39.187 38.000 -0.028 0.000 1.400 187 I HN 0.534 nan 8.210 nan 0.000 0.488 188 R N 6.332 126.637 120.500 -0.325 0.000 2.265 188 R HA 0.374 4.714 4.340 0.001 0.000 0.328 188 R C -1.709 174.429 176.300 -0.271 0.000 0.969 188 R CA -0.558 55.300 56.100 -0.404 0.000 0.832 188 R CB 0.753 30.575 30.300 -0.797 0.000 1.139 188 R HN 0.470 nan 8.270 nan 0.000 0.457 189 Y N 6.008 126.287 120.300 -0.035 0.000 2.328 189 Y HA 0.343 4.893 4.550 -0.000 0.000 0.337 189 Y C -1.770 174.162 175.900 0.054 0.000 1.008 189 Y CA -2.102 56.019 58.100 0.034 0.000 1.129 189 Y CB 1.569 40.068 38.460 0.064 0.000 1.185 189 Y HN 0.506 nan 8.280 nan 0.000 0.476 190 P HA 0.068 nan 4.420 nan 0.000 0.284 190 P C -1.335 176.120 177.300 0.259 0.000 1.258 190 P CA -0.501 62.694 63.100 0.158 0.000 0.824 190 P CB 1.266 32.990 31.700 0.040 0.000 1.038 191 Y N 2.848 123.222 120.300 0.125 0.000 2.359 191 Y HA 0.429 4.980 4.550 0.001 0.000 0.334 191 Y C -0.841 175.130 175.900 0.118 0.000 1.058 191 Y CA 0.124 58.311 58.100 0.145 0.000 1.244 191 Y CB 0.213 38.722 38.460 0.082 0.000 1.187 191 Y HN 0.178 nan 8.280 nan 0.000 0.510 192 L N 6.152 127.067 121.223 -0.513 0.000 2.408 192 L HA 0.376 4.716 4.340 0.001 0.000 0.268 192 L C -1.463 175.105 176.870 -0.503 0.000 0.986 192 L CA -0.914 53.660 54.840 -0.444 0.000 0.820 192 L CB 2.122 43.931 42.059 -0.417 0.000 1.303 192 L HN 0.553 nan 8.230 nan 0.000 0.411 193 D N 3.904 124.102 120.400 -0.337 0.000 2.402 193 D HA 0.438 5.078 4.640 0.001 0.000 0.252 193 D C -2.235 174.037 176.300 -0.046 0.000 1.294 193 D CA -0.911 53.001 54.000 -0.146 0.000 0.948 193 D CB 1.574 42.347 40.800 -0.045 0.000 1.202 193 D HN 0.255 nan 8.370 nan 0.000 0.561 194 P HA 0.270 nan 4.420 nan 0.000 0.279 194 P C -1.069 176.242 177.300 0.017 0.000 1.252 194 P CA -0.489 62.622 63.100 0.017 0.000 0.811 194 P CB 0.694 32.408 31.700 0.024 0.000 1.035 195 Y N 2.980 123.271 120.300 -0.014 0.000 2.365 195 Y HA 0.262 4.812 4.550 0.000 0.000 0.340 195 Y C -1.829 174.047 175.900 -0.040 0.000 1.016 195 Y CA -2.044 56.065 58.100 0.016 0.000 1.196 195 Y CB 0.664 39.236 38.460 0.186 0.000 1.167 195 Y HN 0.278 nan 8.280 nan 0.000 0.509 196 P HA 0.049 nan 4.420 nan 0.000 0.276 196 P C -0.004 177.319 177.300 0.038 0.000 1.235 196 P CA -0.050 63.050 63.100 0.000 0.000 0.772 196 P CB 1.366 33.028 31.700 -0.063 0.000 0.871 197 E N 2.621 122.805 120.200 -0.026 0.000 2.160 197 E HA -0.159 4.191 4.350 0.001 0.000 0.195 197 E C 1.905 178.468 176.600 -0.061 0.000 0.991 197 E CA 1.483 57.830 56.400 -0.087 0.000 0.810 197 E CB -0.565 29.084 29.700 -0.085 0.000 0.742 197 E HN 0.608 nan 8.360 nan 0.000 0.466 198 A N 1.051 123.855 122.820 -0.027 0.000 2.076 198 A HA -0.063 4.257 4.320 0.001 0.000 0.220 198 A C 2.148 179.738 177.584 0.010 0.000 1.160 198 A CA 1.614 53.643 52.037 -0.012 0.000 0.653 198 A CB -0.222 18.774 19.000 -0.006 0.000 0.801 198 A HN 0.207 nan 8.150 nan 0.000 0.455 199 A N -1.021 121.822 122.820 0.038 0.000 2.345 199 A HA 0.526 4.846 4.320 0.001 0.000 0.225 199 A C 0.463 178.124 177.584 0.128 0.000 1.243 199 A CA -0.140 51.962 52.037 0.109 0.000 0.875 199 A CB -0.196 18.887 19.000 0.138 0.000 0.929 199 A HN 0.386 nan 8.150 nan 0.000 0.502 200 I N 0.678 121.229 120.570 -0.031 0.000 2.406 200 I HA 0.267 4.437 4.170 0.001 0.000 0.290 200 I C -0.270 175.790 176.117 -0.095 0.000 0.999 200 I CA -0.510 60.681 61.300 -0.182 0.000 1.124 200 I CB 1.897 39.556 38.000 -0.568 0.000 1.289 200 I HN 0.063 nan 8.210 nan 0.000 0.441 201 K N 3.751 124.133 120.400 -0.030 0.000 2.106 201 K HA 0.668 4.988 4.320 0.001 0.000 0.246 201 K C -0.642 175.943 176.600 -0.025 0.000 0.987 201 K CA -0.730 55.548 56.287 -0.014 0.000 0.904 201 K CB 1.702 34.212 32.500 0.018 0.000 1.071 201 K HN 0.441 nan 8.250 nan 0.000 0.453 202 T N 0.966 115.507 114.554 -0.021 0.000 2.840 202 T HA 0.395 4.745 4.350 0.001 0.000 0.287 202 T C -0.475 174.222 174.700 -0.005 0.000 0.991 202 T CA -0.729 61.360 62.100 -0.019 0.000 0.964 202 T CB 1.560 70.411 68.868 -0.029 0.000 0.954 202 T HN 0.678 nan 8.240 nan 0.000 0.438 203 A N 2.150 124.966 122.820 -0.008 0.000 2.346 203 A HA 0.700 5.020 4.320 0.001 0.000 0.252 203 A C 1.778 179.362 177.584 0.000 0.000 1.089 203 A CA 0.061 52.093 52.037 -0.007 0.000 0.797 203 A CB -0.219 18.743 19.000 -0.063 0.000 1.047 203 A HN 1.055 nan 8.150 nan 0.000 0.494 204 A N 0.447 123.276 122.820 0.015 0.000 1.978 204 A HA -0.167 4.154 4.320 0.001 0.000 0.220 204 A C 1.408 178.996 177.584 0.007 0.000 1.170 204 A CA 2.174 54.221 52.037 0.017 0.000 0.636 204 A CB -0.663 18.353 19.000 0.026 0.000 0.810 204 A HN 0.928 nan 8.150 nan 0.000 0.448 205 D N -2.380 118.019 120.400 -0.001 0.000 2.336 205 D HA 0.288 4.929 4.640 0.001 0.000 0.229 205 D C 1.134 177.434 176.300 -0.001 0.000 1.061 205 D CA 0.974 54.976 54.000 0.003 0.000 0.875 205 D CB -0.498 40.310 40.800 0.013 0.000 0.904 205 D HN 0.788 nan 8.370 nan 0.000 0.525 206 G N -0.608 108.188 108.800 -0.006 0.000 2.195 206 G HA2 -0.263 3.697 3.960 0.001 0.000 0.246 206 G HA3 -0.263 3.697 3.960 0.001 0.000 0.246 206 G C 0.444 175.343 174.900 -0.002 0.000 0.984 206 G CA 0.233 45.331 45.100 -0.003 0.000 0.633 206 G HN 0.462 nan 8.290 nan 0.000 0.525 207 T N 2.208 116.755 114.554 -0.012 0.000 2.916 207 T HA 0.403 4.753 4.350 0.001 0.000 0.303 207 T C 0.581 175.290 174.700 0.016 0.000 1.025 207 T CA 0.316 62.414 62.100 -0.002 0.000 1.142 207 T CB 1.028 69.871 68.868 -0.042 0.000 0.947 207 T HN 0.370 nan 8.240 nan 0.000 0.544 208 K N 3.055 123.494 120.400 0.065 0.000 2.276 208 K HA 0.449 4.769 4.320 0.001 0.000 0.283 208 K C -0.402 176.290 176.600 0.153 0.000 1.044 208 K CA -0.254 56.088 56.287 0.092 0.000 0.944 208 K CB 0.572 33.167 32.500 0.160 0.000 1.012 208 K HN 0.439 nan 8.250 nan 0.000 0.472 209 L N 1.195 122.493 121.223 0.125 0.000 2.354 209 L HA 0.275 4.616 4.340 0.001 0.000 0.264 209 L C 0.734 177.736 176.870 0.219 0.000 1.008 209 L CA -0.588 54.346 54.840 0.155 0.000 0.819 209 L CB 2.163 44.277 42.059 0.092 0.000 1.339 209 L HN 0.621 nan 8.230 nan 0.000 0.420 210 S N 0.898 116.766 115.700 0.279 0.000 2.486 210 S HA 0.217 4.687 4.470 0.001 0.000 0.220 210 S C -0.381 174.461 174.600 0.402 0.000 1.011 210 S CA 0.410 58.824 58.200 0.357 0.000 0.921 210 S CB 0.205 63.672 63.200 0.446 0.000 0.785 210 S HN 0.425 nan 8.310 nan 0.000 0.517 211 F N 1.482 121.517 119.950 0.142 0.000 2.635 211 F HA 0.385 4.913 4.527 0.001 0.000 0.314 211 F C -0.643 175.211 175.800 0.089 0.000 1.119 211 F CA -0.981 57.075 58.000 0.093 0.000 1.000 211 F CB 1.082 40.141 39.000 0.097 0.000 1.278 211 F HN -0.237 nan 8.300 nan 0.000 0.446 212 E N 3.593 123.559 120.200 -0.390 0.000 2.397 212 E HA 0.027 4.377 4.350 0.001 0.000 0.254 212 E C -0.429 176.096 176.600 -0.124 0.000 1.231 212 E CA -0.229 56.020 56.400 -0.252 0.000 0.954 212 E CB 0.472 29.965 29.700 -0.345 0.000 1.024 212 E HN 0.658 nan 8.360 nan 0.000 0.481 213 W N 2.906 124.182 121.300 -0.041 0.000 2.293 213 W HA 0.078 4.738 4.660 0.000 0.000 0.342 213 W C -0.125 176.429 176.519 0.059 0.000 1.274 213 W CA 0.074 57.446 57.345 0.045 0.000 1.290 213 W CB -0.312 29.207 29.460 0.099 0.000 1.176 213 W HN 0.487 nan 8.180 nan 0.000 0.570 214 H N -0.571 118.548 119.070 0.082 0.000 2.987 214 H HA 0.408 4.964 4.556 0.000 0.000 0.316 214 H C -1.668 173.697 175.328 0.062 0.000 1.380 214 H CA -0.957 55.053 56.048 -0.064 0.000 1.160 214 H CB 0.745 30.413 29.762 -0.157 0.000 1.865 214 H HN 0.558 nan 8.280 nan 0.000 0.521 215 E N 0.802 121.064 120.200 0.103 0.000 2.214 215 E HA 0.206 4.556 4.350 0.001 0.000 0.274 215 E C -0.830 175.927 176.600 0.262 0.000 0.977 215 E CA -0.939 55.542 56.400 0.135 0.000 0.827 215 E CB 1.393 31.197 29.700 0.173 0.000 1.130 215 E HN 0.367 nan 8.360 nan 0.000 0.394 216 D N 1.021 121.618 120.400 0.329 0.000 2.372 216 D HA 0.065 4.705 4.640 0.001 0.000 0.243 216 D C -0.561 175.861 176.300 0.204 0.000 1.121 216 D CA -0.089 54.115 54.000 0.340 0.000 0.898 216 D CB 1.133 42.160 40.800 0.379 0.000 1.202 216 D HN 0.005 nan 8.370 nan 0.000 0.428 217 V N 2.510 122.465 119.914 0.068 0.000 2.299 217 V HA 0.396 4.516 4.120 0.001 0.000 0.255 217 V C 0.179 176.329 176.094 0.092 0.000 1.100 217 V CA -0.005 62.306 62.300 0.018 0.000 0.938 217 V CB -0.516 31.176 31.823 -0.219 0.000 1.139 217 V HN 0.706 nan 8.190 nan 0.000 0.490 218 S N 3.466 119.359 115.700 0.321 0.000 2.645 218 S HA 0.426 4.896 4.470 0.001 0.000 0.268 218 S C -0.252 174.492 174.600 0.239 0.000 1.110 218 S CA -0.621 57.752 58.200 0.288 0.000 0.823 218 S CB 1.614 64.943 63.200 0.215 0.000 1.091 218 S HN 0.266 nan 8.310 nan 0.000 0.466 219 L N 1.262 122.559 121.223 0.123 0.000 2.007 219 L HA 0.518 4.858 4.340 0.001 0.000 0.205 219 L C 0.630 177.372 176.870 -0.214 0.000 1.073 219 L CA 1.873 56.684 54.840 -0.048 0.000 0.744 219 L CB -0.560 41.388 42.059 -0.186 0.000 0.898 219 L HN 0.848 nan 8.230 nan 0.000 0.435 220 I N -4.758 115.653 120.570 -0.265 0.000 3.042 220 I HA 0.504 4.674 4.170 0.001 0.000 0.310 220 I C -0.927 175.104 176.117 -0.143 0.000 1.117 220 I CA -0.621 60.518 61.300 -0.268 0.000 1.003 220 I CB 2.069 39.826 38.000 -0.406 0.000 1.228 220 I HN -0.223 nan 8.210 nan 0.000 0.443 221 T N 2.875 117.364 114.554 -0.108 0.000 2.824 221 T HA 0.580 4.930 4.350 0.001 0.000 0.282 221 T C -0.659 173.980 174.700 -0.103 0.000 0.993 221 T CA -0.469 61.593 62.100 -0.064 0.000 0.967 221 T CB 1.901 70.799 68.868 0.051 0.000 0.960 221 T HN 0.429 nan 8.240 nan 0.000 0.441 222 V N 4.609 124.484 119.914 -0.065 0.000 2.325 222 V HA 0.477 4.597 4.120 0.001 0.000 0.280 222 V C -0.799 175.398 176.094 0.171 0.000 1.016 222 V CA -0.736 61.574 62.300 0.016 0.000 0.818 222 V CB 1.090 32.907 31.823 -0.009 0.000 1.019 222 V HN 0.674 nan 8.190 nan 0.000 0.434 223 L N 5.739 127.097 121.223 0.225 0.000 2.333 223 L HA 0.636 4.976 4.340 0.001 0.000 0.280 223 L C -1.051 175.933 176.870 0.189 0.000 1.004 223 L CA -0.445 54.509 54.840 0.189 0.000 0.820 223 L CB 1.577 43.666 42.059 0.051 0.000 1.247 223 L HN 0.607 nan 8.230 nan 0.000 0.416 224 Y N 4.459 124.769 120.300 0.016 0.000 2.330 224 Y HA 0.636 5.187 4.550 0.002 0.000 0.336 224 Y C -0.689 175.186 175.900 -0.041 0.000 1.036 224 Y CA -0.137 57.846 58.100 -0.196 0.000 1.125 224 Y CB 1.062 39.337 38.460 -0.307 0.000 1.194 224 Y HN 0.693 nan 8.280 nan 0.000 0.469 225 Q N 3.107 122.355 119.800 -0.919 0.000 2.451 225 Q HA 0.432 4.772 4.340 0.001 0.000 0.281 225 Q C -0.633 174.844 176.000 -0.872 0.000 1.099 225 Q CA -1.250 54.165 55.803 -0.647 0.000 0.806 225 Q CB 2.360 30.944 28.738 -0.256 0.000 1.419 225 Q HN 0.755 nan 8.270 nan 0.000 0.427 226 S N 1.367 116.840 115.700 -0.378 0.000 2.580 226 S HA -0.025 4.446 4.470 0.001 0.000 0.261 226 S C 0.464 174.956 174.600 -0.181 0.000 1.366 226 S CA -0.249 57.839 58.200 -0.187 0.000 0.996 226 S CB 0.112 63.289 63.200 -0.038 0.000 0.902 226 S HN 0.539 nan 8.310 nan 0.000 0.566 227 N N 1.384 120.019 118.700 -0.108 0.000 3.303 227 N HA 0.207 4.947 4.740 0.001 0.000 0.304 227 N C -1.489 173.971 175.510 -0.082 0.000 1.302 227 N CA -0.067 52.925 53.050 -0.097 0.000 1.213 227 N CB -0.599 37.847 38.487 -0.068 0.000 1.481 227 N HN 0.266 nan 8.380 nan 0.000 0.546 228 V N 1.641 121.499 119.914 -0.094 0.000 2.482 228 V HA 0.245 4.365 4.120 0.001 0.000 0.295 228 V C 0.031 176.062 176.094 -0.106 0.000 1.026 228 V CA -1.032 61.210 62.300 -0.096 0.000 0.856 228 V CB 1.714 33.478 31.823 -0.099 0.000 1.001 228 V HN 0.278 nan 8.190 nan 0.000 0.424 229 Q N 3.762 123.505 119.800 -0.096 0.000 2.311 229 Q HA 0.116 4.456 4.340 0.001 0.000 0.272 229 Q C 0.440 176.375 176.000 -0.109 0.000 1.012 229 Q CA 0.985 56.736 55.803 -0.086 0.000 0.891 229 Q CB 0.891 29.587 28.738 -0.070 0.000 1.201 229 Q HN 1.078 nan 8.270 nan 0.000 0.391 230 N N 2.415 121.055 118.700 -0.101 0.000 1.963 230 N HA 0.103 4.843 4.740 0.001 0.000 0.244 230 N C -0.460 175.014 175.510 -0.061 0.000 1.288 230 N CA -0.229 52.755 53.050 -0.110 0.000 0.800 230 N CB 0.014 38.395 38.487 -0.176 0.000 1.293 230 N HN 0.302 nan 8.380 nan 0.000 0.483 231 L N 1.368 122.558 121.223 -0.055 0.000 2.375 231 L HA 0.446 4.787 4.340 0.001 0.000 0.271 231 L C -0.313 176.535 176.870 -0.036 0.000 1.107 231 L CA -0.430 54.395 54.840 -0.026 0.000 0.806 231 L CB 1.407 43.413 42.059 -0.089 0.000 1.146 231 L HN 0.265 nan 8.230 nan 0.000 0.447 232 Q N 1.594 121.418 119.800 0.039 0.000 2.372 232 Q HA 0.550 4.890 4.340 0.001 0.000 0.273 232 Q C -1.363 174.750 176.000 0.189 0.000 1.078 232 Q CA -0.627 55.233 55.803 0.095 0.000 0.806 232 Q CB 3.502 32.334 28.738 0.156 0.000 1.332 232 Q HN 0.399 nan 8.270 nan 0.000 0.435 233 V N 1.546 121.532 119.914 0.120 0.000 2.495 233 V HA 0.307 4.427 4.120 0.001 0.000 0.298 233 V C -0.833 175.263 176.094 0.003 0.000 1.031 233 V CA -0.478 61.898 62.300 0.126 0.000 0.871 233 V CB 1.827 33.667 31.823 0.029 0.000 0.988 233 V HN 0.829 nan 8.190 nan 0.000 0.432 234 E N 4.042 124.114 120.200 -0.213 0.000 2.290 234 E HA 0.456 4.807 4.350 0.001 0.000 0.277 234 E C -0.133 176.315 176.600 -0.253 0.000 1.035 234 E CA -0.110 55.915 56.400 -0.626 0.000 0.873 234 E CB 0.901 30.103 29.700 -0.829 0.000 1.029 234 E HN 0.956 nan 8.360 nan 0.000 0.419 235 T N 0.374 114.797 114.554 -0.218 0.000 2.883 235 T HA 0.551 4.902 4.350 0.001 0.000 0.284 235 T C 0.986 175.614 174.700 -0.120 0.000 1.041 235 T CA -0.208 61.823 62.100 -0.115 0.000 1.007 235 T CB 1.427 70.259 68.868 -0.060 0.000 1.220 235 T HN 0.333 nan 8.240 nan 0.000 0.552 236 A N 0.122 122.896 122.820 -0.077 0.000 2.070 236 A HA 0.330 4.650 4.320 0.001 0.000 0.220 236 A C 2.187 179.736 177.584 -0.058 0.000 1.159 236 A CA 1.456 53.454 52.037 -0.066 0.000 0.656 236 A CB -1.278 17.696 19.000 -0.043 0.000 0.800 236 A HN 1.310 nan 8.150 nan 0.000 0.453 237 A N -1.272 121.517 122.820 -0.051 0.000 2.337 237 A HA 0.506 4.826 4.320 0.001 0.000 0.227 237 A C 1.230 178.791 177.584 -0.040 0.000 1.259 237 A CA 1.002 53.017 52.037 -0.037 0.000 0.870 237 A CB -1.122 17.866 19.000 -0.021 0.000 0.927 237 A HN 2.035 nan 8.150 nan 0.000 0.497 238 G N -1.513 107.240 108.800 -0.079 0.000 2.549 238 G HA2 -0.102 3.858 3.960 0.001 0.000 0.404 238 G HA3 -0.102 3.858 3.960 0.001 0.000 0.404 238 G C -0.592 174.237 174.900 -0.119 0.000 1.292 238 G CA -0.698 44.354 45.100 -0.081 0.000 0.935 238 G HN 0.303 nan 8.290 nan 0.000 0.512 239 Y N 1.609 121.903 120.300 -0.010 0.000 2.442 239 Y HA 0.480 5.030 4.550 0.000 0.000 0.330 239 Y C 1.372 177.269 175.900 -0.005 0.000 1.129 239 Y CA 0.717 58.816 58.100 -0.001 0.000 1.365 239 Y CB 0.890 39.354 38.460 0.007 0.000 1.233 239 Y HN 0.538 nan 8.280 nan 0.000 0.529 240 Q N 2.040 121.912 119.800 0.121 0.000 2.394 240 Q HA 0.278 4.619 4.340 0.001 0.000 0.273 240 Q C -1.479 174.546 176.000 0.041 0.000 1.089 240 Q CA -1.244 54.593 55.803 0.058 0.000 0.812 240 Q CB 2.095 30.843 28.738 0.016 0.000 1.353 240 Q HN 0.538 nan 8.270 nan 0.000 0.438 241 D N 1.973 122.383 120.400 0.017 0.000 2.312 241 D HA 0.225 4.865 4.640 0.001 0.000 0.252 241 D C -0.378 175.897 176.300 -0.042 0.000 1.150 241 D CA 0.127 54.121 54.000 -0.010 0.000 0.870 241 D CB 0.847 41.641 40.800 -0.009 0.000 1.153 241 D HN 0.349 nan 8.370 nan 0.000 0.457 242 I N 2.151 122.667 120.570 -0.090 0.000 2.337 242 I HA 0.024 4.194 4.170 0.001 0.000 0.291 242 I C 1.170 177.270 176.117 -0.029 0.000 1.046 242 I CA -0.308 60.924 61.300 -0.114 0.000 1.324 242 I CB 0.594 38.420 38.000 -0.290 0.000 1.409 242 I HN 0.207 nan 8.210 nan 0.000 0.494 243 E N 5.166 125.386 120.200 0.032 0.000 2.413 243 E HA 0.247 4.597 4.350 0.001 0.000 0.263 243 E C -0.139 176.514 176.600 0.088 0.000 1.015 243 E CA -0.475 55.950 56.400 0.042 0.000 0.916 243 E CB 0.858 30.583 29.700 0.041 0.000 0.947 243 E HN 0.709 nan 8.360 nan 0.000 0.440 244 A N 3.990 126.814 122.820 0.006 0.000 2.366 244 A HA 0.206 4.527 4.320 0.001 0.000 0.249 244 A C -0.225 177.271 177.584 -0.147 0.000 1.084 244 A CA -0.123 51.903 52.037 -0.019 0.000 0.794 244 A CB 0.662 19.621 19.000 -0.069 0.000 1.034 244 A HN 0.682 nan 8.150 nan 0.000 0.491 245 D N 0.508 120.757 120.400 -0.252 0.000 2.312 245 D HA 0.092 4.732 4.640 0.001 0.000 0.229 245 D C -0.721 175.409 176.300 -0.283 0.000 1.337 245 D CA -0.312 53.432 54.000 -0.426 0.000 0.964 245 D CB 0.663 40.870 40.800 -0.989 0.000 1.456 245 D HN 0.506 nan 8.370 nan 0.000 0.547 246 D N 1.439 121.730 120.400 -0.181 0.000 2.338 246 D HA -0.073 4.568 4.640 0.001 0.000 0.239 246 D C 1.240 177.583 176.300 0.072 0.000 1.095 246 D CA 0.424 54.351 54.000 -0.122 0.000 0.888 246 D CB -0.068 40.684 40.800 -0.081 0.000 0.899 246 D HN 0.314 nan 8.370 nan 0.000 0.525 247 T N -4.367 110.199 114.554 0.019 0.000 3.015 247 T HA 0.313 4.663 4.350 0.001 0.000 0.250 247 T C 1.084 175.929 174.700 0.243 0.000 1.057 247 T CA 0.131 62.300 62.100 0.114 0.000 1.066 247 T CB 0.281 69.178 68.868 0.049 0.000 0.959 247 T HN 0.119 nan 8.240 nan 0.000 0.488 248 G N -0.449 108.434 108.800 0.138 0.000 2.509 248 G HA2 0.589 4.550 3.960 0.001 0.000 0.328 248 G HA3 0.589 4.550 3.960 0.001 0.000 0.328 248 G C -1.710 173.304 174.900 0.190 0.000 1.194 248 G CA -1.006 44.275 45.100 0.301 0.000 0.967 248 G HN 0.298 nan 8.290 nan 0.000 0.488 249 Y N -0.432 120.026 120.300 0.264 0.000 2.328 249 Y HA 0.387 4.936 4.550 -0.000 0.000 0.337 249 Y C 0.265 176.213 175.900 0.081 0.000 1.008 249 Y CA -0.493 57.690 58.100 0.138 0.000 1.129 249 Y CB 1.971 40.414 38.460 -0.028 0.000 1.185 249 Y HN 0.367 nan 8.280 nan 0.000 0.476 250 L N 5.739 126.983 121.223 0.036 0.000 2.313 250 L HA 0.387 4.727 4.340 0.001 0.000 0.282 250 L C -1.061 175.664 176.870 -0.243 0.000 1.092 250 L CA -0.043 54.588 54.840 -0.348 0.000 0.831 250 L CB -0.124 41.718 42.059 -0.362 0.000 1.159 250 L HN 0.370 nan 8.230 nan 0.000 0.442 251 I N 5.730 126.007 120.570 -0.489 0.000 2.441 251 I HA 0.507 4.677 4.170 0.001 0.000 0.295 251 I C -0.367 175.416 176.117 -0.557 0.000 0.994 251 I CA -0.516 60.441 61.300 -0.572 0.000 1.144 251 I CB 1.457 38.818 38.000 -1.065 0.000 1.314 251 I HN 0.788 nan 8.210 nan 0.000 0.445 252 N N 3.814 122.241 118.700 -0.456 0.000 2.708 252 N HA 0.325 5.065 4.740 0.001 0.000 0.257 252 N C -1.338 173.971 175.510 -0.334 0.000 1.373 252 N CA -0.424 52.282 53.050 -0.573 0.000 0.843 252 N CB 1.647 39.419 38.487 -1.193 0.000 1.503 252 N HN 0.419 nan 8.380 nan 0.000 0.504 253 C N 0.146 119.274 119.300 -0.287 0.000 2.604 253 C HA 0.724 5.184 4.460 0.001 0.000 0.396 253 C C 1.452 176.375 174.990 -0.112 0.000 1.282 253 C CA 0.145 59.038 59.018 -0.208 0.000 2.292 253 C CB 0.274 27.929 27.740 -0.141 0.000 2.633 253 C HN 0.763 nan 8.230 nan 0.000 0.620 254 G N 0.573 109.347 108.800 -0.043 0.000 2.601 254 G HA2 0.450 4.411 3.960 0.001 0.000 0.317 254 G HA3 0.450 4.411 3.960 0.001 0.000 0.317 254 G C 0.787 175.742 174.900 0.091 0.000 1.246 254 G CA 0.269 45.416 45.100 0.079 0.000 1.012 254 G HN 0.850 nan 8.290 nan 0.000 0.494 255 S N -1.415 114.396 115.700 0.184 0.000 2.481 255 S HA -0.153 4.318 4.470 0.001 0.000 0.231 255 S C 1.827 176.447 174.600 0.034 0.000 0.996 255 S CA 0.922 59.218 58.200 0.160 0.000 0.942 255 S CB -0.426 62.917 63.200 0.239 0.000 0.768 255 S HN 0.565 nan 8.310 nan 0.000 0.520 256 Y N 1.638 121.756 120.300 -0.304 0.000 2.242 256 Y HA 0.007 4.557 4.550 0.001 0.000 0.291 256 Y C 2.394 178.185 175.900 -0.183 0.000 1.137 256 Y CA 1.591 59.351 58.100 -0.567 0.000 1.181 256 Y CB -0.399 37.553 38.460 -0.846 0.000 0.989 256 Y HN 0.324 nan 8.280 nan 0.000 0.527 257 M N 0.134 119.699 119.600 -0.058 0.000 2.117 257 M HA -0.111 4.369 4.480 0.001 0.000 0.262 257 M C 2.226 178.478 176.300 -0.080 0.000 1.065 257 M CA 2.026 57.273 55.300 -0.088 0.000 1.114 257 M CB -0.721 31.805 32.600 -0.124 0.000 1.361 257 M HN 0.245 nan 8.290 nan 0.000 0.408 258 A N -1.046 121.748 122.820 -0.043 0.000 1.902 258 A HA -0.241 4.080 4.320 0.001 0.000 0.217 258 A C 2.322 179.862 177.584 -0.074 0.000 1.181 258 A CA 2.021 54.043 52.037 -0.025 0.000 0.623 258 A CB -1.382 17.632 19.000 0.023 0.000 0.818 258 A HN 0.769 nan 8.150 nan 0.000 0.443 259 H N -0.046 118.896 119.070 -0.213 0.000 2.293 259 H HA -0.072 4.484 4.556 0.001 0.000 0.300 259 H C 1.956 177.096 175.328 -0.314 0.000 1.082 259 H CA 1.929 57.817 56.048 -0.266 0.000 1.308 259 H CB -0.184 29.351 29.762 -0.378 0.000 1.375 259 H HN 0.411 nan 8.280 nan 0.000 0.495 260 L N 0.547 121.513 121.223 -0.429 0.000 2.131 260 L HA -0.133 4.207 4.340 0.001 0.000 0.210 260 L C 2.366 178.864 176.870 -0.621 0.000 1.092 260 L CA 1.753 56.347 54.840 -0.410 0.000 0.759 260 L CB -0.343 41.652 42.059 -0.106 0.000 0.903 260 L HN 0.445 nan 8.230 nan 0.000 0.435 261 T N -4.875 109.363 114.554 -0.528 0.000 3.105 261 T HA 0.091 4.441 4.350 0.001 0.000 0.253 261 T C 0.827 175.294 174.700 -0.389 0.000 1.047 261 T CA -0.109 61.599 62.100 -0.653 0.000 0.944 261 T CB -0.220 68.424 68.868 -0.373 0.000 1.016 261 T HN 0.269 nan 8.240 nan 0.000 0.544 262 N N 2.317 120.820 118.700 -0.329 0.000 2.725 262 N HA -0.250 4.490 4.740 0.001 0.000 0.251 262 N C 0.169 175.627 175.510 -0.087 0.000 1.031 262 N CA 0.971 53.903 53.050 -0.197 0.000 0.720 262 N CB -2.065 36.312 38.487 -0.185 0.000 0.930 262 N HN 0.595 nan 8.380 nan 0.000 0.543 263 N N -2.339 116.324 118.700 -0.060 0.000 2.753 263 N HA -0.296 4.444 4.740 0.001 0.000 0.251 263 N C 0.559 176.107 175.510 0.063 0.000 1.097 263 N CA 1.264 54.317 53.050 0.005 0.000 0.786 263 N CB -1.592 36.900 38.487 0.008 0.000 1.137 263 N HN 0.641 nan 8.380 nan 0.000 0.566 264 Y N 0.206 120.457 120.300 -0.082 0.000 2.145 264 Y HA -0.061 4.489 4.550 0.001 0.000 0.286 264 Y C 0.165 176.169 175.900 0.174 0.000 1.145 264 Y CA 1.709 59.789 58.100 -0.034 0.000 1.148 264 Y CB -0.011 38.340 38.460 -0.181 0.000 0.981 264 Y HN 0.167 nan 8.280 nan 0.000 0.507 265 Y N 2.766 123.023 120.300 -0.073 0.000 2.595 265 Y HA 0.336 4.887 4.550 0.001 0.000 0.336 265 Y C 0.145 176.002 175.900 -0.073 0.000 0.996 265 Y CA -1.835 56.195 58.100 -0.117 0.000 1.260 265 Y CB -0.136 38.308 38.460 -0.027 0.000 1.108 265 Y HN -0.032 nan 8.280 nan 0.000 0.509 266 K N 1.540 121.981 120.400 0.069 0.000 2.276 266 K HA 0.499 4.819 4.320 0.001 0.000 0.259 266 K C 0.146 176.753 176.600 0.012 0.000 1.001 266 K CA -0.384 55.922 56.287 0.032 0.000 0.927 266 K CB 0.752 33.261 32.500 0.014 0.000 0.969 266 K HN 0.642 nan 8.250 nan 0.000 0.490 267 A N 4.236 127.072 122.820 0.026 0.000 2.343 267 A HA 0.246 4.566 4.320 0.001 0.000 0.305 267 A C -2.121 175.492 177.584 0.048 0.000 1.308 267 A CA -1.494 50.559 52.037 0.026 0.000 0.949 267 A CB -0.324 18.722 19.000 0.078 0.000 1.148 267 A HN 0.394 nan 8.150 nan 0.000 0.545 268 P HA 0.185 nan 4.420 nan 0.000 0.271 268 P C -0.387 177.071 177.300 0.264 0.000 1.216 268 P CA 0.121 63.280 63.100 0.098 0.000 0.771 268 P CB 0.708 32.435 31.700 0.044 0.000 0.864 269 I N 5.237 125.933 120.570 0.210 0.000 2.471 269 I HA 0.131 4.302 4.170 0.001 0.000 0.286 269 I C 1.216 177.529 176.117 0.327 0.000 1.079 269 I CA 0.167 61.599 61.300 0.221 0.000 1.398 269 I CB 0.030 38.115 38.000 0.142 0.000 1.403 269 I HN 0.521 nan 8.210 nan 0.000 0.530 270 H N 6.408 125.571 119.070 0.155 0.000 2.977 270 H HA 0.774 5.330 4.556 0.001 0.000 0.350 270 H C -1.269 174.201 175.328 0.236 0.000 1.238 270 H CA -1.316 54.864 56.048 0.220 0.000 1.124 270 H CB 1.606 31.504 29.762 0.228 0.000 1.866 270 H HN 0.656 nan 8.280 nan 0.000 0.550 271 R N 0.091 120.786 120.500 0.324 0.000 2.764 271 R HA 0.651 4.991 4.340 0.001 0.000 0.270 271 R C -1.907 174.559 176.300 0.276 0.000 1.014 271 R CA -1.084 55.191 56.100 0.293 0.000 0.904 271 R CB 1.725 32.120 30.300 0.158 0.000 1.236 271 R HN 0.263 nan 8.270 nan 0.000 0.466 272 V N 2.129 122.215 119.914 0.285 0.000 2.334 272 V HA 0.316 4.436 4.120 0.001 0.000 0.281 272 V C -0.025 176.147 176.094 0.130 0.000 1.016 272 V CA -0.892 61.530 62.300 0.204 0.000 0.832 272 V CB 1.321 33.303 31.823 0.265 0.000 0.999 272 V HN 0.620 nan 8.190 nan 0.000 0.439 273 K N 3.091 123.521 120.400 0.050 0.000 2.355 273 K HA 0.080 4.401 4.320 0.001 0.000 0.270 273 K C -0.260 176.366 176.600 0.042 0.000 1.003 273 K CA -0.363 55.949 56.287 0.041 0.000 0.957 273 K CB 0.952 33.445 32.500 -0.012 0.000 0.939 273 K HN 0.698 nan 8.250 nan 0.000 0.482 274 W N 3.910 125.167 121.300 -0.071 0.000 2.381 274 W HA 0.187 4.848 4.660 0.002 0.000 0.321 274 W C -1.127 175.297 176.519 -0.159 0.000 1.407 274 W CA -0.143 57.127 57.345 -0.125 0.000 1.274 274 W CB 0.332 29.701 29.460 -0.151 0.000 1.310 274 W HN 0.108 nan 8.180 nan 0.000 0.551 275 V N 7.331 126.684 119.914 -0.935 0.000 2.638 275 V HA 0.124 4.244 4.120 0.001 0.000 0.306 275 V C -0.237 175.255 176.094 -1.005 0.000 1.052 275 V CA -1.227 60.482 62.300 -0.984 0.000 0.885 275 V CB 1.740 33.273 31.823 -0.484 0.000 0.999 275 V HN 0.494 nan 8.190 nan 0.000 0.424 276 N N 3.518 121.615 118.700 -1.005 0.000 2.807 276 N HA 0.577 5.318 4.740 0.001 0.000 0.259 276 N C -0.458 175.078 175.510 0.042 0.000 1.149 276 N CA 0.221 53.061 53.050 -0.349 0.000 1.042 276 N CB 0.634 39.007 38.487 -0.190 0.000 1.367 276 N HN 0.969 nan 8.380 nan 0.000 0.516 277 A N 1.770 124.640 122.820 0.084 0.000 2.547 277 A HA 0.397 4.717 4.320 0.001 0.000 0.297 277 A C -0.801 176.886 177.584 0.171 0.000 1.056 277 A CA -0.783 51.327 52.037 0.121 0.000 0.688 277 A CB 1.033 20.019 19.000 -0.023 0.000 1.282 277 A HN 0.415 nan 8.150 nan 0.000 0.400 278 E N 1.465 121.769 120.200 0.172 0.000 2.166 278 E HA 0.448 4.798 4.350 0.001 0.000 0.279 278 E C 0.222 176.888 176.600 0.110 0.000 1.095 278 E CA 0.311 56.803 56.400 0.153 0.000 0.888 278 E CB 0.032 29.807 29.700 0.125 0.000 1.041 278 E HN 0.618 nan 8.360 nan 0.000 0.414 279 R N 2.323 122.907 120.500 0.141 0.000 2.766 279 R HA 0.487 4.827 4.340 0.001 0.000 0.270 279 R C -0.928 175.490 176.300 0.196 0.000 1.035 279 R CA -1.047 55.128 56.100 0.125 0.000 0.911 279 R CB 1.077 31.405 30.300 0.047 0.000 1.243 279 R HN 0.358 nan 8.270 nan 0.000 0.460 280 Q N 0.430 120.343 119.800 0.189 0.000 2.377 280 Q HA 0.480 4.820 4.340 0.001 0.000 0.271 280 Q C -1.343 174.789 176.000 0.220 0.000 1.077 280 Q CA -1.020 54.936 55.803 0.256 0.000 0.820 280 Q CB 2.625 31.550 28.738 0.312 0.000 1.347 280 Q HN 0.567 nan 8.270 nan 0.000 0.444 281 S N 2.354 118.212 115.700 0.263 0.000 2.647 281 S HA 0.556 5.026 4.470 0.001 0.000 0.300 281 S C -1.227 173.495 174.600 0.204 0.000 1.129 281 S CA -0.561 57.761 58.200 0.203 0.000 1.029 281 S CB 0.408 63.759 63.200 0.251 0.000 1.007 281 S HN 0.547 nan 8.310 nan 0.000 0.484 282 L N 6.482 127.827 121.223 0.204 0.000 2.556 282 L HA 0.428 4.768 4.340 0.001 0.000 0.243 282 L C -2.410 174.549 176.870 0.149 0.000 1.331 282 L CA -1.664 53.303 54.840 0.211 0.000 0.927 282 L CB 1.286 43.510 42.059 0.276 0.000 1.219 282 L HN 0.421 nan 8.230 nan 0.000 0.490 283 P HA 0.121 nan 4.420 nan 0.000 0.278 283 P C -1.039 176.109 177.300 -0.252 0.000 1.238 283 P CA -0.181 62.770 63.100 -0.248 0.000 0.794 283 P CB 1.317 32.603 31.700 -0.690 0.000 0.955 284 F N 3.491 123.200 119.950 -0.400 0.000 2.402 284 F HA 0.460 4.988 4.527 0.003 0.000 0.355 284 F C -1.140 174.407 175.800 -0.421 0.000 1.123 284 F CA -1.427 56.354 58.000 -0.365 0.000 1.021 284 F CB 0.440 39.282 39.000 -0.264 0.000 1.160 284 F HN 0.048 nan 8.300 nan 0.000 0.451 285 F N 6.081 125.769 119.950 -0.437 0.000 2.390 285 F HA 0.348 4.876 4.527 0.002 0.000 0.361 285 F C 0.022 175.427 175.800 -0.659 0.000 1.124 285 F CA -0.871 56.902 58.000 -0.380 0.000 1.149 285 F CB 0.840 39.725 39.000 -0.193 0.000 1.160 285 F HN 0.062 nan 8.300 nan 0.000 0.501 286 V N 5.250 124.917 119.914 -0.413 0.000 2.370 286 V HA 0.144 4.265 4.120 0.001 0.000 0.257 286 V C -0.067 175.815 176.094 -0.353 0.000 1.064 286 V CA -0.312 61.669 62.300 -0.532 0.000 0.975 286 V CB -0.517 30.957 31.823 -0.583 0.000 1.067 286 V HN 0.602 nan 8.190 nan 0.000 0.485 287 N N 4.482 123.012 118.700 -0.284 0.000 2.370 287 N HA 0.620 5.361 4.740 0.001 0.000 0.303 287 N C -0.189 175.033 175.510 -0.481 0.000 1.103 287 N CA -0.617 52.180 53.050 -0.421 0.000 0.848 287 N CB 2.455 40.901 38.487 -0.067 0.000 1.235 287 N HN 0.352 nan 8.380 nan 0.000 0.496 288 L N -0.106 120.439 121.223 -1.129 0.000 2.855 288 L HA 0.519 4.860 4.340 0.001 0.000 0.204 288 L C 1.586 178.382 176.870 -0.123 0.000 1.206 288 L CA -0.852 53.723 54.840 -0.442 0.000 0.942 288 L CB -0.041 41.705 42.059 -0.522 0.000 1.832 288 L HN 0.453 nan 8.230 nan 0.000 0.522 289 G N -2.004 106.853 108.800 0.095 0.000 2.537 289 G HA2 0.084 4.045 3.960 0.001 0.000 0.273 289 G HA3 0.084 4.045 3.960 0.001 0.000 0.273 289 G C 0.021 175.098 174.900 0.296 0.000 1.189 289 G CA -0.165 45.085 45.100 0.250 0.000 0.881 289 G HN 0.559 nan 8.290 nan 0.000 0.535 290 Y N -0.324 120.135 120.300 0.265 0.000 2.207 290 Y HA -0.124 4.426 4.550 0.000 0.000 0.287 290 Y C 1.922 177.947 175.900 0.208 0.000 1.156 290 Y CA 2.251 60.505 58.100 0.258 0.000 1.182 290 Y CB 0.448 39.120 38.460 0.354 0.000 0.979 290 Y HN 0.404 nan 8.280 nan 0.000 0.521 291 D N -0.771 119.794 120.400 0.274 0.000 2.340 291 D HA 0.085 4.725 4.640 0.001 0.000 0.217 291 D C 0.074 176.463 176.300 0.150 0.000 1.081 291 D CA 0.216 54.319 54.000 0.172 0.000 0.842 291 D CB 0.070 40.996 40.800 0.210 0.000 0.934 291 D HN 0.047 nan 8.370 nan 0.000 0.511 292 S N 0.255 116.055 115.700 0.167 0.000 2.533 292 S HA 0.244 4.714 4.470 0.001 0.000 0.282 292 S C 0.199 174.845 174.600 0.076 0.000 1.304 292 S CA -0.235 58.051 58.200 0.143 0.000 1.063 292 S CB 1.463 64.730 63.200 0.112 0.000 0.881 292 S HN -0.090 nan 8.310 nan 0.000 0.493 293 V N 5.173 125.104 119.914 0.028 0.000 2.569 293 V HA 0.455 4.576 4.120 0.001 0.000 0.301 293 V C -0.368 175.700 176.094 -0.044 0.000 1.044 293 V CA -0.553 61.788 62.300 0.068 0.000 0.874 293 V CB 1.513 33.389 31.823 0.087 0.000 1.002 293 V HN 0.766 nan 8.190 nan 0.000 0.424 294 I N 3.086 123.663 120.570 0.011 0.000 2.441 294 I HA 0.407 4.577 4.170 0.001 0.000 0.295 294 I C -0.399 175.762 176.117 0.073 0.000 0.994 294 I CA -0.644 60.629 61.300 -0.044 0.000 1.144 294 I CB 1.850 39.818 38.000 -0.054 0.000 1.314 294 I HN 0.522 nan 8.210 nan 0.000 0.445 295 D N 8.011 128.468 120.400 0.094 0.000 2.401 295 D HA 0.166 4.807 4.640 0.001 0.000 0.254 295 D C -2.223 174.188 176.300 0.186 0.000 1.192 295 D CA -0.952 53.117 54.000 0.116 0.000 0.885 295 D CB 0.609 41.470 40.800 0.102 0.000 1.147 295 D HN 0.138 nan 8.370 nan 0.000 0.478 296 P HA 0.154 nan 4.420 nan 0.000 0.269 296 P C -0.559 176.802 177.300 0.102 0.000 1.209 296 P CA -0.115 62.956 63.100 -0.048 0.000 0.776 296 P CB 0.377 31.893 31.700 -0.306 0.000 0.876 297 F N -1.063 118.828 119.950 -0.098 0.000 2.726 297 F HA 0.758 5.285 4.527 0.000 0.000 0.324 297 F C -1.240 174.484 175.800 -0.127 0.000 1.140 297 F CA -1.191 56.750 58.000 -0.098 0.000 0.964 297 F CB 1.241 40.187 39.000 -0.090 0.000 1.399 297 F HN 0.046 nan 8.300 nan 0.000 0.491 298 D N 0.937 121.321 120.400 -0.027 0.000 2.386 298 D HA 0.400 5.040 4.640 0.001 0.000 0.247 298 D C -2.412 173.810 176.300 -0.129 0.000 1.336 298 D CA -2.202 51.701 54.000 -0.163 0.000 0.976 298 D CB 2.099 42.825 40.800 -0.124 0.000 1.257 298 D HN 0.216 nan 8.370 nan 0.000 0.570 299 P HA 0.106 nan 4.420 nan 0.000 0.242 299 P C 0.769 177.783 177.300 -0.476 0.000 1.197 299 P CA 0.357 63.231 63.100 -0.377 0.000 0.765 299 P CB 0.264 31.605 31.700 -0.598 0.000 0.936 300 R N -0.837 119.443 120.500 -0.367 0.000 2.334 300 R HA 0.143 4.483 4.340 0.001 0.000 0.212 300 R C 0.346 176.574 176.300 -0.119 0.000 0.897 300 R CA 0.136 56.108 56.100 -0.214 0.000 1.056 300 R CB 0.363 30.594 30.300 -0.116 0.000 1.046 300 R HN 0.173 nan 8.270 nan 0.000 0.513 301 E N 0.441 120.575 120.200 -0.109 0.000 2.179 301 E HA 0.160 4.510 4.350 0.001 0.000 0.275 301 E C -1.954 174.608 176.600 -0.063 0.000 0.945 301 E CA -2.249 54.110 56.400 -0.069 0.000 0.792 301 E CB 1.641 31.307 29.700 -0.055 0.000 1.125 301 E HN -0.180 nan 8.360 nan 0.000 0.397 302 P HA -0.187 nan 4.420 nan 0.000 0.216 302 P C 0.738 178.012 177.300 -0.043 0.000 1.154 302 P CA 1.415 64.488 63.100 -0.045 0.000 0.865 302 P CB 0.246 31.926 31.700 -0.034 0.000 0.789 303 N N -1.517 117.161 118.700 -0.036 0.000 2.398 303 N HA 0.075 4.815 4.740 0.001 0.000 0.188 303 N C 1.220 176.712 175.510 -0.030 0.000 1.122 303 N CA 0.788 53.819 53.050 -0.031 0.000 0.866 303 N CB -1.161 37.312 38.487 -0.023 0.000 0.970 303 N HN 0.186 nan 8.380 nan 0.000 0.462 304 G N -0.234 108.547 108.800 -0.032 0.000 2.175 304 G HA2 -0.370 3.591 3.960 0.001 0.000 0.265 304 G HA3 -0.370 3.591 3.960 0.001 0.000 0.265 304 G C -0.188 174.728 174.900 0.026 0.000 0.979 304 G CA 0.653 45.749 45.100 -0.007 0.000 0.663 304 G HN 0.526 nan 8.290 nan 0.000 0.533 305 K N 0.318 120.718 120.400 0.001 0.000 2.144 305 K HA 0.571 4.891 4.320 0.001 0.000 0.270 305 K C 0.159 176.751 176.600 -0.014 0.000 1.005 305 K CA 0.155 56.445 56.287 0.005 0.000 0.932 305 K CB 1.538 34.036 32.500 -0.004 0.000 1.021 305 K HN 0.178 nan 8.250 nan 0.000 0.462 306 S N 0.819 116.507 115.700 -0.020 0.000 2.536 306 S HA 0.203 4.673 4.470 0.001 0.000 0.298 306 S C -0.546 174.026 174.600 -0.046 0.000 1.083 306 S CA -0.846 57.320 58.200 -0.056 0.000 0.995 306 S CB 1.023 64.160 63.200 -0.105 0.000 1.058 306 S HN 0.497 nan 8.310 nan 0.000 0.488 307 D N 2.716 123.089 120.400 -0.046 0.000 2.434 307 D HA 0.179 4.819 4.640 0.001 0.000 0.232 307 D C 0.117 176.401 176.300 -0.028 0.000 1.166 307 D CA 0.145 54.128 54.000 -0.028 0.000 0.830 307 D CB 0.111 40.901 40.800 -0.017 0.000 0.960 307 D HN 0.357 nan 8.370 nan 0.000 0.497 308 R N 0.839 121.303 120.500 -0.061 0.000 2.486 308 R HA 0.264 4.604 4.340 0.001 0.000 0.286 308 R C 0.418 176.710 176.300 -0.013 0.000 0.999 308 R CA -0.594 55.476 56.100 -0.050 0.000 0.993 308 R CB 1.615 31.777 30.300 -0.229 0.000 1.084 308 R HN -0.073 nan 8.270 nan 0.000 0.487 309 E N 2.502 122.749 120.200 0.078 0.000 2.277 309 E HA 0.254 4.604 4.350 0.001 0.000 0.274 309 E C -2.236 174.455 176.600 0.153 0.000 1.022 309 E CA -2.207 54.245 56.400 0.086 0.000 0.853 309 E CB 0.892 30.638 29.700 0.077 0.000 1.086 309 E HN 0.292 nan 8.360 nan 0.000 0.397 310 P HA 0.077 nan 4.420 nan 0.000 0.268 310 P C -0.703 176.681 177.300 0.140 0.000 1.205 310 P CA -0.234 62.946 63.100 0.133 0.000 0.771 310 P CB 0.360 32.113 31.700 0.089 0.000 0.858 311 L N 2.674 123.996 121.223 0.165 0.000 2.406 311 L HA 0.455 4.796 4.340 0.001 0.000 0.272 311 L C -0.122 176.857 176.870 0.182 0.000 0.980 311 L CA -0.521 54.386 54.840 0.110 0.000 0.831 311 L CB 1.519 43.566 42.059 -0.021 0.000 1.253 311 L HN 0.421 nan 8.230 nan 0.000 0.406 312 S N 3.306 119.060 115.700 0.089 0.000 2.585 312 S HA 0.089 4.559 4.470 0.001 0.000 0.273 312 S C 0.973 175.571 174.600 -0.004 0.000 1.339 312 S CA 0.049 58.281 58.200 0.054 0.000 1.028 312 S CB 0.345 63.525 63.200 -0.035 0.000 0.906 312 S HN 0.676 nan 8.310 nan 0.000 0.528 313 Y N 2.975 123.190 120.300 -0.143 0.000 2.242 313 Y HA 0.091 4.642 4.550 0.001 0.000 0.291 313 Y C 2.378 178.175 175.900 -0.172 0.000 1.137 313 Y CA 1.978 59.907 58.100 -0.284 0.000 1.181 313 Y CB -0.926 37.309 38.460 -0.375 0.000 0.989 313 Y HN 0.892 nan 8.280 nan 0.000 0.527 314 G N -0.575 108.089 108.800 -0.226 0.000 2.422 314 G HA2 -0.322 3.639 3.960 0.001 0.000 0.218 314 G HA3 -0.322 3.639 3.960 0.001 0.000 0.218 314 G C 1.442 176.127 174.900 -0.359 0.000 1.146 314 G CA 1.147 45.941 45.100 -0.511 0.000 0.769 314 G HN 0.409 nan 8.290 nan 0.000 0.547 315 D N -0.256 119.960 120.400 -0.307 0.000 2.092 315 D HA -0.195 4.446 4.640 0.001 0.000 0.193 315 D C 2.050 178.267 176.300 -0.138 0.000 0.994 315 D CA 1.052 54.959 54.000 -0.156 0.000 0.828 315 D CB -0.475 40.267 40.800 -0.097 0.000 0.963 315 D HN 0.320 nan 8.370 nan 0.000 0.450 316 Y N 0.716 120.854 120.300 -0.271 0.000 2.081 316 Y HA -0.241 4.309 4.550 0.000 0.000 0.280 316 Y C 2.197 177.913 175.900 -0.307 0.000 1.163 316 Y CA 1.957 59.873 58.100 -0.305 0.000 1.135 316 Y CB -0.761 37.440 38.460 -0.431 0.000 0.970 316 Y HN 0.098 nan 8.280 nan 0.000 0.498 317 L N 0.687 121.613 121.223 -0.496 0.000 2.005 317 L HA -0.184 4.156 4.340 0.001 0.000 0.207 317 L C 2.373 179.069 176.870 -0.290 0.000 1.072 317 L CA 1.926 56.508 54.840 -0.430 0.000 0.744 317 L CB -1.086 40.914 42.059 -0.098 0.000 0.895 317 L HN 0.364 nan 8.230 nan 0.000 0.433 318 Q N -0.479 119.227 119.800 -0.158 0.000 2.045 318 Q HA -0.287 4.053 4.340 0.001 0.000 0.206 318 Q C 2.182 178.099 176.000 -0.139 0.000 0.991 318 Q CA 2.084 57.835 55.803 -0.087 0.000 0.851 318 Q CB -0.577 28.153 28.738 -0.015 0.000 0.911 318 Q HN 0.656 nan 8.270 nan 0.000 0.418 319 N N -0.022 118.571 118.700 -0.178 0.000 2.069 319 N HA -0.154 4.586 4.740 0.001 0.000 0.191 319 N C 1.894 177.269 175.510 -0.225 0.000 1.031 319 N CA 1.623 54.569 53.050 -0.174 0.000 0.852 319 N CB -0.234 38.152 38.487 -0.169 0.000 1.018 319 N HN 0.264 nan 8.380 nan 0.000 0.423 320 G N 1.589 110.166 108.800 -0.372 0.000 2.418 320 G HA2 -0.125 3.836 3.960 0.001 0.000 0.217 320 G HA3 -0.125 3.836 3.960 0.001 0.000 0.217 320 G C 1.876 176.619 174.900 -0.262 0.000 1.158 320 G CA 0.373 45.239 45.100 -0.391 0.000 0.771 320 G HN 0.273 nan 8.290 nan 0.000 0.545 321 L N 0.223 121.301 121.223 -0.241 0.000 2.056 321 L HA -0.074 4.267 4.340 0.001 0.000 0.207 321 L C 2.993 179.792 176.870 -0.117 0.000 1.078 321 L CA 0.452 55.192 54.840 -0.167 0.000 0.749 321 L CB -0.538 41.438 42.059 -0.140 0.000 0.901 321 L HN 0.084 nan 8.230 nan 0.000 0.433 322 V N -0.793 119.055 119.914 -0.110 0.000 2.295 322 V HA -0.271 3.849 4.120 0.001 0.000 0.246 322 V C 2.598 178.639 176.094 -0.088 0.000 1.049 322 V CA 2.034 64.283 62.300 -0.084 0.000 1.024 322 V CB -0.381 31.397 31.823 -0.075 0.000 0.648 322 V HN 0.371 nan 8.190 nan 0.000 0.447 323 S N -0.030 115.607 115.700 -0.106 0.000 2.368 323 S HA -0.176 4.294 4.470 0.001 0.000 0.225 323 S C 1.865 176.400 174.600 -0.107 0.000 1.030 323 S CA 1.654 59.793 58.200 -0.101 0.000 0.999 323 S CB -0.403 62.732 63.200 -0.108 0.000 0.844 323 S HN 0.430 nan 8.310 nan 0.000 0.459 324 L N 1.691 122.848 121.223 -0.109 0.000 2.093 324 L HA 0.076 4.417 4.340 0.001 0.000 0.208 324 L C 1.828 178.655 176.870 -0.070 0.000 1.085 324 L CA 1.402 56.184 54.840 -0.098 0.000 0.755 324 L CB -0.541 41.470 42.059 -0.081 0.000 0.904 324 L HN 0.279 nan 8.230 nan 0.000 0.435 325 I N -0.321 120.218 120.570 -0.053 0.000 2.179 325 I HA -0.297 3.873 4.170 0.001 0.000 0.242 325 I C 2.015 178.099 176.117 -0.055 0.000 1.088 325 I CA 1.145 62.427 61.300 -0.031 0.000 1.357 325 I CB -0.483 37.498 38.000 -0.031 0.000 1.051 325 I HN 0.340 nan 8.210 nan 0.000 0.409 326 N N 0.788 119.446 118.700 -0.071 0.000 2.166 326 N HA -0.200 4.541 4.740 0.001 0.000 0.186 326 N C 1.754 177.204 175.510 -0.100 0.000 1.019 326 N CA 1.140 54.145 53.050 -0.075 0.000 0.856 326 N CB -0.283 38.162 38.487 -0.069 0.000 0.993 326 N HN 0.369 nan 8.380 nan 0.000 0.426 327 K N 0.395 120.712 120.400 -0.138 0.000 2.031 327 K HA 0.021 4.341 4.320 0.001 0.000 0.205 327 K C 0.399 176.848 176.600 -0.252 0.000 1.049 327 K CA 1.105 57.268 56.287 -0.207 0.000 0.939 327 K CB 0.164 32.493 32.500 -0.284 0.000 0.717 327 K HN 0.026 nan 8.250 nan 0.000 0.438 328 N N -0.622 117.925 118.700 -0.255 0.000 2.171 328 N HA 0.167 4.907 4.740 0.001 0.000 0.212 328 N C -0.720 174.720 175.510 -0.117 0.000 1.184 328 N CA 0.725 53.570 53.050 -0.341 0.000 0.888 328 N CB 1.640 39.681 38.487 -0.744 0.000 1.038 328 N HN 0.407 nan 8.380 nan 0.000 0.517 329 G N 0.922 109.699 108.800 -0.038 0.000 2.663 329 G HA2 -0.161 3.800 3.960 0.001 0.000 0.686 329 G HA3 -0.161 3.800 3.960 0.001 0.000 0.686 329 G C -0.801 174.144 174.900 0.075 0.000 1.246 329 G CA -0.925 44.188 45.100 0.022 0.000 0.795 329 G HN 0.245 nan 8.290 nan 0.000 0.627 330 Q N 0.311 120.137 119.800 0.044 0.000 2.289 330 Q HA 0.539 4.880 4.340 0.001 0.000 0.273 330 Q C 1.222 177.303 176.000 0.135 0.000 1.029 330 Q CA 0.906 56.740 55.803 0.052 0.000 0.896 330 Q CB 0.491 29.203 28.738 -0.042 0.000 1.182 330 Q HN 1.362 nan 8.270 nan 0.000 0.385 331 T N 0.000 114.667 114.554 0.189 0.000 3.816 331 T HA 0.000 4.350 4.350 0.001 0.000 0.228 331 T CA 0.000 62.221 62.100 0.201 0.000 1.349 331 T CB 0.000 68.901 68.868 0.056 0.000 0.612 331 T HN 0.000 nan 8.240 nan 0.000 0.658