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 1odm_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 0.000 174.610 174.600 0.016 0.000 1.055 3 S CA 0.000 58.207 58.200 0.011 0.000 1.107 3 S CB 0.000 63.205 63.200 0.008 0.000 0.593 4 V N 1.942 121.866 119.914 0.017 0.000 2.427 4 V HA 0.599 4.720 4.120 0.001 0.000 0.286 4 V C 0.491 176.597 176.094 0.020 0.000 1.034 4 V CA -0.446 61.870 62.300 0.026 0.000 0.893 4 V CB 1.623 33.464 31.823 0.031 0.000 0.982 4 V HN 0.961 nan 8.190 nan 0.000 0.452 5 S N 3.460 119.173 115.700 0.023 0.000 2.585 5 S HA 0.215 4.686 4.470 0.001 0.000 0.273 5 S C 0.093 174.702 174.600 0.015 0.000 1.339 5 S CA -0.365 57.845 58.200 0.016 0.000 1.028 5 S CB 0.487 63.696 63.200 0.015 0.000 0.906 5 S HN 0.711 nan 8.310 nan 0.000 0.528 6 K N 1.470 121.876 120.400 0.011 0.000 2.322 6 K HA 0.415 4.736 4.320 0.001 0.000 0.283 6 K C -0.064 176.543 176.600 0.011 0.000 1.042 6 K CA -0.520 55.773 56.287 0.010 0.000 0.958 6 K CB 0.401 32.908 32.500 0.011 0.000 0.984 6 K HN 0.661 nan 8.250 nan 0.000 0.473 7 A N 4.295 127.118 122.820 0.005 0.000 2.425 7 A HA 0.120 4.440 4.320 0.001 0.000 0.249 7 A C -0.421 177.177 177.584 0.025 0.000 1.084 7 A CA -0.546 51.495 52.037 0.005 0.000 0.781 7 A CB 0.116 19.099 19.000 -0.028 0.000 1.019 7 A HN 0.850 nan 8.150 nan 0.000 0.490 8 N N 1.058 119.779 118.700 0.035 0.000 2.427 8 N HA 0.289 5.030 4.740 0.001 0.000 0.269 8 N C -0.926 174.631 175.510 0.079 0.000 1.235 8 N CA 0.277 53.358 53.050 0.051 0.000 0.934 8 N CB 0.817 39.328 38.487 0.041 0.000 1.121 8 N HN 0.290 nan 8.380 nan 0.000 0.480 9 V N 4.948 124.924 119.914 0.103 0.000 2.454 9 V HA 0.252 4.372 4.120 0.001 0.000 0.267 9 V C -2.120 174.096 176.094 0.204 0.000 0.993 9 V CA -1.480 60.911 62.300 0.151 0.000 0.836 9 V CB 1.300 33.196 31.823 0.121 0.000 1.055 9 V HN 0.451 nan 8.190 nan 0.000 0.452 10 P HA 0.232 nan 4.420 nan 0.000 0.269 10 P C -0.440 177.010 177.300 0.250 0.000 1.209 10 P CA -0.124 63.072 63.100 0.161 0.000 0.776 10 P CB 0.702 32.452 31.700 0.084 0.000 0.876 11 K N 2.609 123.133 120.400 0.207 0.000 2.264 11 K HA 0.433 4.753 4.320 0.001 0.000 0.277 11 K C -0.207 176.496 176.600 0.172 0.000 1.067 11 K CA -0.293 56.139 56.287 0.242 0.000 0.900 11 K CB 0.532 33.133 32.500 0.169 0.000 1.124 11 K HN 0.416 nan 8.250 nan 0.000 0.469 12 I N 2.399 123.096 120.570 0.211 0.000 2.339 12 I HA 0.044 4.214 4.170 0.001 0.000 0.290 12 I C -0.030 176.168 176.117 0.135 0.000 0.994 12 I CA -0.842 60.512 61.300 0.090 0.000 1.191 12 I CB 1.319 39.267 38.000 -0.087 0.000 1.343 12 I HN 0.523 nan 8.210 nan 0.000 0.458 13 D N 6.588 127.039 120.400 0.085 0.000 2.342 13 D HA 0.034 4.675 4.640 0.001 0.000 0.260 13 D C 0.908 177.259 176.300 0.086 0.000 1.278 13 D CA -0.110 53.948 54.000 0.096 0.000 0.910 13 D CB 1.287 42.127 40.800 0.066 0.000 1.079 13 D HN 0.385 nan 8.370 nan 0.000 0.496 14 V N 1.815 121.810 119.914 0.135 0.000 3.649 14 V HA -0.005 4.116 4.120 0.001 0.000 0.275 14 V C 1.908 178.060 176.094 0.097 0.000 1.281 14 V CA 0.741 63.094 62.300 0.088 0.000 1.143 14 V CB -0.684 31.209 31.823 0.117 0.000 0.892 14 V HN 0.489 nan 8.190 nan 0.000 0.441 15 S N 1.472 117.287 115.700 0.191 0.000 2.400 15 S HA -0.069 4.401 4.470 0.001 0.000 0.232 15 S C 0.015 174.752 174.600 0.228 0.000 1.025 15 S CA 1.624 60.011 58.200 0.311 0.000 0.993 15 S CB -1.966 61.366 63.200 0.219 0.000 0.808 15 S HN 0.580 nan 8.310 nan 0.000 0.478 16 P HA 0.020 nan 4.420 nan 0.000 0.219 16 P C 1.209 178.528 177.300 0.032 0.000 1.146 16 P CA 0.778 63.919 63.100 0.069 0.000 0.808 16 P CB -0.250 31.469 31.700 0.032 0.000 0.779 17 L N -3.032 118.155 121.223 -0.059 0.000 2.456 17 L HA -0.066 4.274 4.340 0.001 0.000 0.224 17 L C 1.541 178.283 176.870 -0.213 0.000 1.148 17 L CA 0.833 55.575 54.840 -0.163 0.000 0.825 17 L CB -0.717 41.186 42.059 -0.261 0.000 0.937 17 L HN -0.047 nan 8.230 nan 0.000 0.450 18 F N -0.292 119.691 119.950 0.055 0.000 2.743 18 F HA 0.177 4.706 4.527 0.004 0.000 0.297 18 F C 1.696 177.523 175.800 0.045 0.000 1.131 18 F CA 0.037 58.069 58.000 0.054 0.000 1.426 18 F CB -0.322 38.710 39.000 0.054 0.000 1.116 18 F HN -0.054 nan 8.300 nan 0.000 0.583 19 G N -1.019 107.890 108.800 0.181 0.000 2.971 19 G HA2 0.274 4.234 3.960 0.001 0.000 0.235 19 G HA3 0.274 4.234 3.960 0.001 0.000 0.235 19 G C -0.389 174.558 174.900 0.078 0.000 1.351 19 G CA -0.352 44.822 45.100 0.123 0.000 1.039 19 G HN -0.028 nan 8.290 nan 0.000 0.563 20 D N -0.384 120.052 120.400 0.060 0.000 2.535 20 D HA 0.115 4.755 4.640 0.001 0.000 0.229 20 D C -0.563 175.757 176.300 0.033 0.000 1.238 20 D CA -0.110 53.916 54.000 0.044 0.000 0.824 20 D CB 0.959 41.783 40.800 0.040 0.000 1.045 20 D HN 0.220 nan 8.370 nan 0.000 0.500 21 D N 1.729 122.149 120.400 0.034 0.000 2.422 21 D HA 0.031 4.672 4.640 0.001 0.000 0.227 21 D C 1.366 177.677 176.300 0.019 0.000 1.190 21 D CA -0.109 53.906 54.000 0.025 0.000 0.905 21 D CB 0.907 41.723 40.800 0.026 0.000 1.034 21 D HN -0.174 nan 8.370 nan 0.000 0.507 22 Q N 2.597 122.406 119.800 0.015 0.000 2.124 22 Q HA -0.114 4.227 4.340 0.001 0.000 0.202 22 Q C 1.826 177.830 176.000 0.006 0.000 0.977 22 Q CA 1.175 56.985 55.803 0.011 0.000 0.850 22 Q CB -0.466 28.277 28.738 0.009 0.000 0.901 22 Q HN 0.609 nan 8.270 nan 0.000 0.429 23 A N 1.343 124.167 122.820 0.006 0.000 1.877 23 A HA -0.075 4.246 4.320 0.001 0.000 0.216 23 A C 2.371 179.956 177.584 0.001 0.000 1.186 23 A CA 2.042 54.081 52.037 0.003 0.000 0.620 23 A CB -0.761 18.241 19.000 0.003 0.000 0.822 23 A HN 0.368 nan 8.150 nan 0.000 0.443 24 A N -0.334 122.489 122.820 0.005 0.000 1.933 24 A HA -0.148 4.172 4.320 0.001 0.000 0.218 24 A C 2.105 179.687 177.584 -0.003 0.000 1.175 24 A CA 1.754 53.793 52.037 0.004 0.000 0.628 24 A CB -0.404 18.604 19.000 0.013 0.000 0.814 24 A HN 0.548 nan 8.150 nan 0.000 0.444 25 K N -1.010 119.389 120.400 -0.002 0.000 2.097 25 K HA -0.073 4.247 4.320 0.001 0.000 0.205 25 K C 2.010 178.599 176.600 -0.018 0.000 1.050 25 K CA 1.343 57.623 56.287 -0.011 0.000 0.938 25 K CB -0.252 32.247 32.500 -0.003 0.000 0.718 25 K HN 0.358 nan 8.250 nan 0.000 0.442 26 M N 0.591 120.184 119.600 -0.011 0.000 2.159 26 M HA -0.135 4.346 4.480 0.001 0.000 0.263 26 M C 1.940 178.226 176.300 -0.023 0.000 1.063 26 M CA 1.572 56.865 55.300 -0.013 0.000 1.110 26 M CB -0.774 31.822 32.600 -0.007 0.000 1.374 26 M HN 0.112 nan 8.290 nan 0.000 0.411 27 R N -0.616 119.870 120.500 -0.023 0.000 2.115 27 R HA -0.066 4.275 4.340 0.001 0.000 0.230 27 R C 2.221 178.488 176.300 -0.055 0.000 1.111 27 R CA 0.998 57.079 56.100 -0.031 0.000 0.976 27 R CB -0.380 29.907 30.300 -0.021 0.000 0.870 27 R HN 0.218 nan 8.270 nan 0.000 0.445 28 V N 0.926 120.803 119.914 -0.062 0.000 2.358 28 V HA -0.209 3.911 4.120 0.001 0.000 0.246 28 V C 2.461 178.466 176.094 -0.149 0.000 1.047 28 V CA 1.882 64.120 62.300 -0.103 0.000 1.035 28 V CB -0.691 31.080 31.823 -0.087 0.000 0.658 28 V HN 0.371 nan 8.190 nan 0.000 0.452 29 A N -0.514 122.243 122.820 -0.105 0.000 1.908 29 A HA -0.311 4.010 4.320 0.001 0.000 0.218 29 A C 2.266 179.791 177.584 -0.099 0.000 1.181 29 A CA 2.109 54.087 52.037 -0.099 0.000 0.627 29 A CB -0.589 18.395 19.000 -0.027 0.000 0.818 29 A HN 0.517 nan 8.150 nan 0.000 0.445 30 Q N -0.167 119.590 119.800 -0.071 0.000 2.084 30 Q HA -0.245 4.096 4.340 0.001 0.000 0.202 30 Q C 2.109 178.041 176.000 -0.112 0.000 0.978 30 Q CA 2.217 57.986 55.803 -0.057 0.000 0.844 30 Q CB -0.307 28.409 28.738 -0.036 0.000 0.898 30 Q HN 0.831 nan 8.270 nan 0.000 0.426 31 Q N -0.185 119.518 119.800 -0.161 0.000 2.124 31 Q HA -0.097 4.244 4.340 0.001 0.000 0.202 31 Q C 2.283 178.062 176.000 -0.367 0.000 0.977 31 Q CA 1.365 57.036 55.803 -0.221 0.000 0.850 31 Q CB -0.057 28.549 28.738 -0.220 0.000 0.901 31 Q HN 0.420 nan 8.270 nan 0.000 0.429 32 I N 0.728 121.013 120.570 -0.476 0.000 2.252 32 I HA -0.264 3.906 4.170 0.001 0.000 0.245 32 I C 2.037 177.868 176.117 -0.477 0.000 1.102 32 I CA 1.323 62.212 61.300 -0.685 0.000 1.385 32 I CB -0.239 37.301 38.000 -0.766 0.000 1.064 32 I HN 0.228 nan 8.210 nan 0.000 0.414 33 D N 1.037 121.282 120.400 -0.258 0.000 2.104 33 D HA -0.210 4.431 4.640 0.001 0.000 0.194 33 D C 2.189 178.378 176.300 -0.186 0.000 0.994 33 D CA 1.688 55.617 54.000 -0.118 0.000 0.830 33 D CB 0.063 40.923 40.800 0.100 0.000 0.959 33 D HN 0.296 nan 8.370 nan 0.000 0.452 34 A N 0.409 123.140 122.820 -0.148 0.000 1.877 34 A HA 0.011 4.331 4.320 0.001 0.000 0.216 34 A C 2.389 179.887 177.584 -0.143 0.000 1.186 34 A CA 2.310 54.279 52.037 -0.115 0.000 0.620 34 A CB -1.169 17.780 19.000 -0.086 0.000 0.822 34 A HN 0.354 nan 8.150 nan 0.000 0.443 35 A N -0.721 121.987 122.820 -0.187 0.000 1.930 35 A HA -0.031 4.290 4.320 0.001 0.000 0.217 35 A C 2.392 179.890 177.584 -0.143 0.000 1.175 35 A CA 1.955 53.923 52.037 -0.116 0.000 0.627 35 A CB -0.743 18.210 19.000 -0.078 0.000 0.815 35 A HN 0.450 nan 8.150 nan 0.000 0.443 36 S N -0.536 114.976 115.700 -0.313 0.000 2.423 36 S HA -0.079 4.392 4.470 0.001 0.000 0.231 36 S C 1.900 176.278 174.600 -0.369 0.000 1.014 36 S CA 1.178 59.100 58.200 -0.463 0.000 0.965 36 S CB -0.189 62.320 63.200 -1.152 0.000 0.785 36 S HN 0.620 nan 8.310 nan 0.000 0.495 37 R N 0.459 120.783 120.500 -0.293 0.000 2.246 37 R HA 0.145 4.486 4.340 0.001 0.000 0.199 37 R C 1.277 177.519 176.300 -0.097 0.000 0.984 37 R CA 0.576 56.566 56.100 -0.184 0.000 1.015 37 R CB 0.064 30.274 30.300 -0.149 0.000 0.930 37 R HN 0.293 nan 8.270 nan 0.000 0.475 38 D N -0.450 119.902 120.400 -0.080 0.000 2.714 38 D HA -0.050 4.591 4.640 0.001 0.000 0.259 38 D C 1.593 177.887 176.300 -0.010 0.000 1.242 38 D CA 1.350 55.330 54.000 -0.033 0.000 1.106 38 D CB -0.164 40.624 40.800 -0.019 0.000 0.931 38 D HN -0.031 nan 8.370 nan 0.000 0.231 39 T N -2.976 111.596 114.554 0.030 0.000 3.023 39 T HA 0.233 4.583 4.350 0.001 0.000 0.266 39 T C 1.552 176.320 174.700 0.112 0.000 1.093 39 T CA 1.182 63.333 62.100 0.085 0.000 1.129 39 T CB -0.172 68.777 68.868 0.134 0.000 0.899 39 T HN 0.638 nan 8.240 nan 0.000 0.491 40 G N 0.430 109.244 108.800 0.024 0.000 2.157 40 G HA2 -0.152 3.809 3.960 0.001 0.000 0.248 40 G HA3 -0.152 3.809 3.960 0.001 0.000 0.248 40 G C -0.152 174.582 174.900 -0.278 0.000 0.979 40 G CA -0.078 44.952 45.100 -0.117 0.000 0.650 40 G HN 0.563 nan 8.290 nan 0.000 0.529 41 F N -0.047 119.885 119.950 -0.031 0.000 2.563 41 F HA 0.806 5.333 4.527 0.000 0.000 0.316 41 F C 0.162 175.985 175.800 0.038 0.000 1.076 41 F CA -1.133 56.814 58.000 -0.088 0.000 0.921 41 F CB 1.826 40.728 39.000 -0.163 0.000 1.209 41 F HN 0.240 nan 8.300 nan 0.000 0.462 42 F N -0.024 119.936 119.950 0.016 0.000 2.662 42 F HA 0.667 5.194 4.527 0.000 0.000 0.312 42 F C -2.219 173.539 175.800 -0.071 0.000 1.113 42 F CA -1.747 56.249 58.000 -0.006 0.000 0.951 42 F CB 0.985 39.979 39.000 -0.009 0.000 1.344 42 F HN 0.272 nan 8.300 nan 0.000 0.462 43 Y N 1.932 122.390 120.300 0.263 0.000 2.326 43 Y HA 0.642 5.193 4.550 0.001 0.000 0.337 43 Y C 0.407 176.520 175.900 0.354 0.000 1.023 43 Y CA -0.688 57.525 58.100 0.188 0.000 1.143 43 Y CB 1.555 40.111 38.460 0.159 0.000 1.183 43 Y HN 0.949 nan 8.280 nan 0.000 0.485 44 A N 4.378 127.470 122.820 0.452 0.000 2.354 44 A HA 0.579 4.899 4.320 0.001 0.000 0.281 44 A C -0.267 177.640 177.584 0.539 0.000 1.174 44 A CA -0.396 51.942 52.037 0.502 0.000 0.828 44 A CB -0.453 18.798 19.000 0.417 0.000 1.099 44 A HN 0.672 nan 8.150 nan 0.000 0.516 45 V N 0.455 120.612 119.914 0.404 0.000 3.019 45 V HA 0.665 4.786 4.120 0.001 0.000 0.317 45 V C 0.100 176.296 176.094 0.170 0.000 1.094 45 V CA -0.843 61.630 62.300 0.288 0.000 1.000 45 V CB 0.939 32.870 31.823 0.181 0.000 1.060 45 V HN 1.022 nan 8.190 nan 0.000 0.443 46 N N 0.281 118.974 118.700 -0.012 0.000 2.740 46 N HA -0.226 4.514 4.740 0.001 0.000 0.248 46 N C 0.350 175.908 175.510 0.081 0.000 1.062 46 N CA 1.143 54.179 53.050 -0.022 0.000 0.704 46 N CB -1.493 37.030 38.487 0.060 0.000 0.968 46 N HN 1.188 nan 8.380 nan 0.000 0.547 47 H N -2.607 116.623 119.070 0.267 0.000 2.551 47 H HA 0.373 4.929 4.556 0.000 0.000 0.266 47 H C 1.784 177.247 175.328 0.226 0.000 0.964 47 H CA 0.577 56.832 56.048 0.345 0.000 1.180 47 H CB 0.058 30.036 29.762 0.360 0.000 1.408 47 H HN 0.324 nan 8.280 nan 0.000 0.563 48 G N 0.441 109.293 108.800 0.086 0.000 2.179 48 G HA2 -0.288 3.673 3.960 0.001 0.000 0.260 48 G HA3 -0.288 3.673 3.960 0.001 0.000 0.260 48 G C 0.100 175.102 174.900 0.171 0.000 0.977 48 G CA 0.346 45.465 45.100 0.032 0.000 0.641 48 G HN 0.453 nan 8.290 nan 0.000 0.533 49 I N 0.757 121.618 120.570 0.486 0.000 2.385 49 I HA 0.237 4.408 4.170 0.001 0.000 0.294 49 I C 0.221 176.545 176.117 0.345 0.000 0.988 49 I CA -0.957 60.572 61.300 0.382 0.000 1.265 49 I CB 1.417 39.663 38.000 0.410 0.000 1.388 49 I HN 0.022 nan 8.210 nan 0.000 0.480 50 N N 5.641 124.474 118.700 0.220 0.000 2.605 50 N HA 0.040 4.780 4.740 0.001 0.000 0.258 50 N C 0.777 176.344 175.510 0.096 0.000 1.156 50 N CA -0.169 52.971 53.050 0.151 0.000 1.008 50 N CB 0.815 39.379 38.487 0.128 0.000 1.354 50 N HN 0.545 nan 8.380 nan 0.000 0.509 51 V N 1.057 120.983 119.914 0.020 0.000 2.719 51 V HA -0.079 4.041 4.120 0.001 0.000 0.252 51 V C 2.133 178.049 176.094 -0.297 0.000 1.065 51 V CA 0.952 63.065 62.300 -0.311 0.000 1.086 51 V CB -0.487 30.967 31.823 -0.616 0.000 0.700 51 V HN 0.486 nan 8.190 nan 0.000 0.467 52 Q N 1.426 121.171 119.800 -0.090 0.000 2.084 52 Q HA -0.246 4.095 4.340 0.001 0.000 0.202 52 Q C 2.487 178.454 176.000 -0.054 0.000 0.978 52 Q CA 2.393 58.172 55.803 -0.041 0.000 0.844 52 Q CB -0.217 28.524 28.738 0.006 0.000 0.898 52 Q HN 0.746 nan 8.270 nan 0.000 0.426 53 R N -0.067 120.414 120.500 -0.031 0.000 2.075 53 R HA -0.132 4.209 4.340 0.001 0.000 0.232 53 R C 2.537 178.765 176.300 -0.120 0.000 1.126 53 R CA 1.073 57.143 56.100 -0.050 0.000 0.963 53 R CB -0.334 29.988 30.300 0.037 0.000 0.858 53 R HN 0.274 nan 8.270 nan 0.000 0.435 54 L N 0.442 121.656 121.223 -0.015 0.000 2.013 54 L HA -0.203 4.138 4.340 0.001 0.000 0.212 54 L C 2.276 179.069 176.870 -0.128 0.000 1.073 54 L CA 2.433 57.253 54.840 -0.033 0.000 0.753 54 L CB -0.932 40.979 42.059 -0.247 0.000 0.890 54 L HN 0.186 nan 8.230 nan 0.000 0.432 55 S N -1.511 114.109 115.700 -0.132 0.000 2.368 55 S HA -0.260 4.211 4.470 0.001 0.000 0.225 55 S C 2.029 176.623 174.600 -0.011 0.000 1.030 55 S CA 1.436 59.633 58.200 -0.005 0.000 0.999 55 S CB -0.358 62.890 63.200 0.081 0.000 0.844 55 S HN 0.691 nan 8.310 nan 0.000 0.459 56 Q N 1.224 120.986 119.800 -0.064 0.000 2.046 56 Q HA -0.013 4.327 4.340 0.001 0.000 0.200 56 Q C 2.018 177.952 176.000 -0.110 0.000 0.975 56 Q CA 1.657 57.418 55.803 -0.069 0.000 0.836 56 Q CB -0.239 28.450 28.738 -0.082 0.000 0.896 56 Q HN 0.298 nan 8.270 nan 0.000 0.428 57 K N -0.528 119.722 120.400 -0.250 0.000 2.097 57 K HA -0.036 4.284 4.320 0.001 0.000 0.205 57 K C 2.140 178.708 176.600 -0.054 0.000 1.050 57 K CA 1.599 57.706 56.287 -0.300 0.000 0.938 57 K CB -0.638 31.294 32.500 -0.947 0.000 0.718 57 K HN 0.281 nan 8.250 nan 0.000 0.442 58 T N 1.516 116.059 114.554 -0.019 0.000 2.777 58 T HA -0.125 4.225 4.350 0.001 0.000 0.266 58 T C 1.937 176.649 174.700 0.020 0.000 1.040 58 T CA 1.429 63.556 62.100 0.044 0.000 1.141 58 T CB -0.014 68.885 68.868 0.053 0.000 0.868 58 T HN 0.294 nan 8.240 nan 0.000 0.444 59 K N 1.092 121.530 120.400 0.064 0.000 2.032 59 K HA -0.164 4.156 4.320 0.001 0.000 0.209 59 K C 2.188 178.828 176.600 0.067 0.000 1.048 59 K CA 1.565 57.912 56.287 0.101 0.000 0.927 59 K CB -0.058 32.488 32.500 0.076 0.000 0.712 59 K HN 0.392 nan 8.250 nan 0.000 0.441 60 E N -0.341 119.882 120.200 0.038 0.000 2.085 60 E HA -0.216 4.134 4.350 0.001 0.000 0.194 60 E C 1.822 178.453 176.600 0.052 0.000 0.994 60 E CA 1.482 57.901 56.400 0.030 0.000 0.801 60 E CB -0.226 29.485 29.700 0.018 0.000 0.743 60 E HN 0.341 nan 8.360 nan 0.000 0.453 61 F N 1.019 120.889 119.950 -0.132 0.000 2.060 61 F HA -0.173 4.354 4.527 -0.000 0.000 0.295 61 F C 2.060 177.786 175.800 -0.122 0.000 1.120 61 F CA 1.953 59.784 58.000 -0.282 0.000 1.205 61 F CB -0.518 38.037 39.000 -0.741 0.000 0.986 61 F HN 0.026 nan 8.300 nan 0.000 0.470 62 H N -1.014 117.924 119.070 -0.221 0.000 2.387 62 H HA -0.153 4.404 4.556 0.001 0.000 0.299 62 H C 1.775 176.971 175.328 -0.220 0.000 1.099 62 H CA 1.406 57.290 56.048 -0.273 0.000 1.315 62 H CB 0.022 29.776 29.762 -0.012 0.000 1.380 62 H HN 0.213 nan 8.280 nan 0.000 0.513 63 M N -0.062 119.539 119.600 0.002 0.000 2.556 63 M HA 0.024 4.505 4.480 0.001 0.000 0.245 63 M C 1.839 178.099 176.300 -0.067 0.000 1.128 63 M CA 0.548 55.835 55.300 -0.022 0.000 1.069 63 M CB -0.082 32.524 32.600 0.009 0.000 1.469 63 M HN 0.235 nan 8.290 nan 0.000 0.494 64 S N -1.017 114.624 115.700 -0.097 0.000 2.524 64 S HA 0.235 4.706 4.470 0.001 0.000 0.222 64 S C 0.764 175.302 174.600 -0.103 0.000 1.040 64 S CA -0.506 57.632 58.200 -0.103 0.000 0.915 64 S CB 0.222 63.346 63.200 -0.127 0.000 0.831 64 S HN 0.400 nan 8.310 nan 0.000 0.492 65 I N 4.053 124.525 120.570 -0.163 0.000 2.752 65 I HA 0.161 4.331 4.170 0.001 0.000 0.287 65 I C 0.388 176.371 176.117 -0.225 0.000 1.188 65 I CA 0.303 61.468 61.300 -0.225 0.000 1.427 65 I CB 1.052 38.661 38.000 -0.650 0.000 1.365 65 I HN 0.443 nan 8.210 nan 0.000 0.585 66 T N 3.718 118.167 114.554 -0.174 0.000 2.944 66 T HA 0.470 4.820 4.350 0.001 0.000 0.284 66 T C -1.922 172.657 174.700 -0.202 0.000 1.010 66 T CA -1.718 60.293 62.100 -0.149 0.000 1.025 66 T CB 1.497 70.319 68.868 -0.076 0.000 1.079 66 T HN 0.367 nan 8.240 nan 0.000 0.516 67 P HA -0.122 nan 4.420 nan 0.000 0.216 67 P C 1.422 178.653 177.300 -0.115 0.000 1.150 67 P CA 1.078 64.056 63.100 -0.204 0.000 0.843 67 P CB 0.123 31.767 31.700 -0.094 0.000 0.787 68 E N 0.228 120.435 120.200 0.012 0.000 2.051 68 E HA -0.237 4.114 4.350 0.001 0.000 0.192 68 E C 1.821 178.470 176.600 0.082 0.000 0.991 68 E CA 1.242 57.712 56.400 0.116 0.000 0.799 68 E CB -0.258 29.491 29.700 0.082 0.000 0.748 68 E HN 0.288 nan 8.360 nan 0.000 0.449 69 E N 0.302 120.494 120.200 -0.013 0.000 2.110 69 E HA -0.186 4.165 4.350 0.001 0.000 0.193 69 E C 2.133 178.673 176.600 -0.100 0.000 0.988 69 E CA 1.066 57.451 56.400 -0.026 0.000 0.804 69 E CB 0.033 29.700 29.700 -0.055 0.000 0.745 69 E HN 0.217 nan 8.360 nan 0.000 0.458 70 K N 0.050 120.269 120.400 -0.300 0.000 2.057 70 K HA -0.159 4.162 4.320 0.001 0.000 0.207 70 K C 1.849 178.362 176.600 -0.145 0.000 1.049 70 K CA 1.430 57.435 56.287 -0.470 0.000 0.931 70 K CB -0.199 31.834 32.500 -0.778 0.000 0.714 70 K HN 0.233 nan 8.250 nan 0.000 0.440 71 W N 1.794 123.084 121.300 -0.018 0.000 2.358 71 W HA -0.167 4.493 4.660 0.001 0.000 0.303 71 W C 1.723 178.331 176.519 0.149 0.000 1.208 71 W CA 0.350 57.726 57.345 0.051 0.000 1.274 71 W CB -0.100 29.371 29.460 0.020 0.000 1.138 71 W HN 0.082 nan 8.180 nan 0.000 0.515 72 D N -0.147 120.471 120.400 0.364 0.000 2.264 72 D HA -0.076 4.564 4.640 0.001 0.000 0.208 72 D C 1.807 178.307 176.300 0.333 0.000 0.966 72 D CA 1.152 55.357 54.000 0.342 0.000 0.864 72 D CB -0.306 40.623 40.800 0.215 0.000 0.933 72 D HN 0.226 nan 8.370 nan 0.000 0.499 73 L N -0.071 121.322 121.223 0.283 0.000 2.693 73 L HA 0.310 4.651 4.340 0.001 0.000 0.235 73 L C 0.782 177.861 176.870 0.349 0.000 1.127 73 L CA -0.370 54.631 54.840 0.269 0.000 0.914 73 L CB 0.237 42.486 42.059 0.317 0.000 1.193 73 L HN -0.162 nan 8.230 nan 0.000 0.502 74 A N 1.577 124.661 122.820 0.439 0.000 2.462 74 A HA 0.308 4.628 4.320 0.001 0.000 0.243 74 A C 0.538 178.367 177.584 0.410 0.000 1.076 74 A CA -0.418 51.867 52.037 0.414 0.000 0.773 74 A CB -0.083 19.166 19.000 0.416 0.000 1.010 74 A HN 0.340 nan 8.150 nan 0.000 0.493 75 I N -0.130 120.583 120.570 0.240 0.000 3.112 75 I HA 0.161 4.331 4.170 0.001 0.000 0.284 75 I C 1.454 177.660 176.117 0.149 0.000 1.227 75 I CA -0.359 61.008 61.300 0.112 0.000 1.369 75 I CB 0.381 38.277 38.000 -0.173 0.000 1.376 75 I HN 0.907 nan 8.210 nan 0.000 0.608 76 R N 2.792 123.338 120.500 0.077 0.000 2.117 76 R HA -0.203 4.138 4.340 0.001 0.000 0.243 76 R C 2.047 178.331 176.300 -0.027 0.000 1.143 76 R CA 1.947 58.073 56.100 0.045 0.000 0.968 76 R CB -0.488 29.822 30.300 0.017 0.000 0.863 76 R HN 0.940 nan 8.270 nan 0.000 0.444 77 A N -0.468 122.278 122.820 -0.123 0.000 2.019 77 A HA -0.159 4.161 4.320 0.001 0.000 0.219 77 A C 1.340 178.699 177.584 -0.375 0.000 1.164 77 A CA 1.164 53.026 52.037 -0.291 0.000 0.644 77 A CB -0.358 18.368 19.000 -0.457 0.000 0.805 77 A HN 0.521 nan 8.150 nan 0.000 0.449 78 Y N -1.866 118.452 120.300 0.029 0.000 2.507 78 Y HA 0.252 4.803 4.550 0.001 0.000 0.263 78 Y C 0.741 176.772 175.900 0.217 0.000 1.093 78 Y CA 0.180 58.365 58.100 0.142 0.000 1.285 78 Y CB 0.529 39.074 38.460 0.141 0.000 1.115 78 Y HN 0.316 nan 8.280 nan 0.000 0.533 79 N N 0.393 119.229 118.700 0.227 0.000 2.581 79 N HA 0.160 4.901 4.740 0.001 0.000 0.279 79 N C 0.490 175.971 175.510 -0.048 0.000 1.124 79 N CA 0.314 53.404 53.050 0.066 0.000 0.833 79 N CB 1.241 39.730 38.487 0.003 0.000 1.338 79 N HN 0.130 nan 8.380 nan 0.000 0.533 80 K N 2.048 122.413 120.400 -0.058 0.000 2.360 80 K HA -0.064 4.257 4.320 0.001 0.000 0.201 80 K C 1.266 177.833 176.600 -0.054 0.000 1.046 80 K CA 1.442 57.701 56.287 -0.047 0.000 0.945 80 K CB -0.561 31.910 32.500 -0.047 0.000 0.750 80 K HN 0.775 nan 8.250 nan 0.000 0.464 81 E N -0.324 119.798 120.200 -0.130 0.000 2.268 81 E HA -0.094 4.257 4.350 0.001 0.000 0.195 81 E C 0.160 176.796 176.600 0.061 0.000 0.995 81 E CA 0.643 56.990 56.400 -0.089 0.000 0.836 81 E CB -0.082 29.518 29.700 -0.165 0.000 0.763 81 E HN 0.866 nan 8.360 nan 0.000 0.491 82 H N 0.760 119.859 119.070 0.049 0.000 2.483 82 H HA 0.156 4.713 4.556 0.001 0.000 0.224 82 H C 0.908 176.255 175.328 0.033 0.000 1.690 82 H CA -0.688 55.391 56.048 0.052 0.000 1.217 82 H CB 0.436 30.245 29.762 0.079 0.000 1.619 82 H HN 0.022 nan 8.280 nan 0.000 0.528 83 Q N 0.515 120.393 119.800 0.130 0.000 2.226 83 Q HA -0.129 4.212 4.340 0.001 0.000 0.204 83 Q C 0.788 176.821 176.000 0.055 0.000 0.975 83 Q CA 1.051 56.895 55.803 0.068 0.000 0.866 83 Q CB 0.218 28.983 28.738 0.044 0.000 0.915 83 Q HN 0.678 nan 8.270 nan 0.000 0.440 84 D N 0.528 120.965 120.400 0.062 0.000 2.347 84 D HA -0.048 4.593 4.640 0.001 0.000 0.215 84 D C 0.175 176.495 176.300 0.034 0.000 0.976 84 D CA 0.519 54.541 54.000 0.038 0.000 0.884 84 D CB 0.148 40.966 40.800 0.030 0.000 0.915 84 D HN 0.305 nan 8.370 nan 0.000 0.526 85 Q N 0.843 120.674 119.800 0.052 0.000 2.810 85 Q HA 0.193 4.533 4.340 0.001 0.000 0.236 85 Q C 0.893 176.907 176.000 0.023 0.000 1.278 85 Q CA -0.274 55.553 55.803 0.041 0.000 1.065 85 Q CB 1.412 30.188 28.738 0.063 0.000 1.364 85 Q HN -0.019 nan 8.270 nan 0.000 0.570 86 V N 1.017 120.938 119.914 0.012 0.000 2.446 86 V HA -0.155 3.965 4.120 0.001 0.000 0.244 86 V C 1.866 177.963 176.094 0.005 0.000 1.039 86 V CA 1.572 63.868 62.300 -0.005 0.000 1.045 86 V CB -0.052 31.771 31.823 -0.001 0.000 0.681 86 V HN 0.558 nan 8.190 nan 0.000 0.459 87 R N 0.005 120.530 120.500 0.041 0.000 2.102 87 R HA 0.408 4.749 4.340 0.001 0.000 0.208 87 R C 0.966 177.349 176.300 0.139 0.000 1.131 87 R CA 0.718 56.877 56.100 0.098 0.000 1.054 87 R CB -0.010 30.327 30.300 0.062 0.000 0.954 87 R HN 0.405 nan 8.270 nan 0.000 0.465 88 A N 1.008 123.858 122.820 0.050 0.000 2.301 88 A HA 0.637 4.958 4.320 0.001 0.000 0.298 88 A C 0.155 177.721 177.584 -0.030 0.000 1.185 88 A CA 0.302 52.317 52.037 -0.038 0.000 0.830 88 A CB 0.842 19.791 19.000 -0.085 0.000 1.112 88 A HN 0.460 nan 8.150 nan 0.000 0.508 89 G N 0.093 108.831 108.800 -0.102 0.000 2.302 89 G HA2 0.219 4.180 3.960 0.001 0.000 0.276 89 G HA3 0.219 4.180 3.960 0.001 0.000 0.276 89 G C -1.311 173.775 174.900 0.311 0.000 1.316 89 G CA -0.667 44.482 45.100 0.082 0.000 0.988 89 G HN 1.001 nan 8.290 nan 0.000 0.479 90 Y N 0.196 120.716 120.300 0.368 0.000 2.323 90 Y HA 0.684 5.234 4.550 0.000 0.000 0.331 90 Y C -0.578 175.492 175.900 0.283 0.000 1.092 90 Y CA -0.264 58.080 58.100 0.407 0.000 1.150 90 Y CB 1.237 39.855 38.460 0.264 0.000 1.200 90 Y HN 0.447 nan 8.280 nan 0.000 0.472 91 Y N 5.870 126.014 120.300 -0.260 0.000 2.402 91 Y HA 0.352 4.902 4.550 0.001 0.000 0.332 91 Y C -0.891 174.740 175.900 -0.449 0.000 0.960 91 Y CA -1.244 56.719 58.100 -0.229 0.000 1.228 91 Y CB 0.476 38.877 38.460 -0.099 0.000 1.120 91 Y HN 0.422 nan 8.280 nan 0.000 0.491 92 L N 2.653 123.358 121.223 -0.863 0.000 2.417 92 L HA 0.346 4.686 4.340 0.001 0.000 0.268 92 L C 0.791 177.430 176.870 -0.385 0.000 1.158 92 L CA -0.020 54.468 54.840 -0.586 0.000 0.819 92 L CB 0.794 42.342 42.059 -0.852 0.000 1.112 92 L HN 0.684 nan 8.230 nan 0.000 0.458 93 S N 2.572 118.158 115.700 -0.191 0.000 2.600 93 S HA 0.582 5.053 4.470 0.001 0.000 0.265 93 S C -0.146 174.400 174.600 -0.091 0.000 1.325 93 S CA -0.523 57.611 58.200 -0.110 0.000 1.002 93 S CB 0.453 63.593 63.200 -0.099 0.000 0.921 93 S HN 0.403 nan 8.310 nan 0.000 0.554 94 I N 1.535 122.089 120.570 -0.026 0.000 2.563 94 I HA 0.321 4.492 4.170 0.001 0.000 0.276 94 I C -2.699 173.407 176.117 -0.018 0.000 1.074 94 I CA -2.337 58.966 61.300 0.005 0.000 1.124 94 I CB 1.551 39.591 38.000 0.066 0.000 1.225 94 I HN 0.399 nan 8.210 nan 0.000 0.482 95 P HA 0.026 nan 4.420 nan 0.000 0.261 95 P C 1.062 178.339 177.300 -0.038 0.000 1.173 95 P CA 1.008 64.075 63.100 -0.054 0.000 0.760 95 P CB 0.628 32.298 31.700 -0.049 0.000 0.783 96 G N 2.436 111.201 108.800 -0.058 0.000 2.225 96 G HA2 -0.249 3.712 3.960 0.001 0.000 0.254 96 G HA3 -0.249 3.712 3.960 0.001 0.000 0.254 96 G C 0.993 175.876 174.900 -0.027 0.000 0.988 96 G CA 0.284 45.359 45.100 -0.041 0.000 0.625 96 G HN 0.516 nan 8.290 nan 0.000 0.527 97 K N -0.790 119.599 120.400 -0.019 0.000 2.665 97 K HA 0.232 4.552 4.320 0.001 0.000 0.197 97 K C 0.607 177.221 176.600 0.023 0.000 1.463 97 K CA 0.701 56.992 56.287 0.007 0.000 1.107 97 K CB 0.924 33.438 32.500 0.023 0.000 1.584 97 K HN 0.374 nan 8.250 nan 0.000 0.558 98 K N 0.660 121.070 120.400 0.017 0.000 2.578 98 K HA 0.485 4.805 4.320 0.001 0.000 0.250 98 K C -0.033 176.567 176.600 -0.001 0.000 0.955 98 K CA -0.066 56.247 56.287 0.044 0.000 0.825 98 K CB 1.808 34.355 32.500 0.077 0.000 1.151 98 K HN -0.035 nan 8.250 nan 0.000 0.432 99 A N 3.991 126.821 122.820 0.017 0.000 1.903 99 A HA 0.060 4.381 4.320 0.001 0.000 0.213 99 A C 0.631 178.194 177.584 -0.034 0.000 1.185 99 A CA 0.492 52.506 52.037 -0.038 0.000 0.628 99 A CB 0.025 19.027 19.000 0.003 0.000 0.830 99 A HN 0.448 nan 8.150 nan 0.000 0.446 100 V N 1.560 121.458 119.914 -0.028 0.000 2.843 100 V HA 0.346 4.466 4.120 0.001 0.000 0.305 100 V C -0.135 175.848 176.094 -0.184 0.000 1.065 100 V CA 0.202 62.365 62.300 -0.229 0.000 1.116 100 V CB 0.882 32.473 31.823 -0.387 0.000 0.968 100 V HN 0.732 nan 8.190 nan 0.000 0.487 101 E N 4.540 124.589 120.200 -0.252 0.000 2.413 101 E HA 0.805 5.155 4.350 0.001 0.000 0.277 101 E C -1.312 175.106 176.600 -0.302 0.000 0.958 101 E CA -0.777 55.498 56.400 -0.208 0.000 0.779 101 E CB 2.296 31.943 29.700 -0.088 0.000 1.278 101 E HN 0.755 nan 8.360 nan 0.000 0.456 102 S N 0.538 115.993 115.700 -0.407 0.000 2.611 102 S HA 0.662 5.133 4.470 0.001 0.000 0.268 102 S C -1.621 172.703 174.600 -0.459 0.000 1.156 102 S CA -1.017 56.986 58.200 -0.328 0.000 0.817 102 S CB 1.243 64.247 63.200 -0.327 0.000 1.122 102 S HN 0.605 nan 8.310 nan 0.000 0.466 103 F N 1.050 120.872 119.950 -0.213 0.000 2.539 103 F HA 0.717 5.245 4.527 0.001 0.000 0.318 103 F C -0.586 175.236 175.800 0.037 0.000 1.135 103 F CA -0.789 57.193 58.000 -0.030 0.000 0.915 103 F CB 1.552 40.745 39.000 0.322 0.000 1.176 103 F HN 1.065 nan 8.300 nan 0.000 0.440 104 C N 8.078 127.045 119.300 -0.555 0.000 2.382 104 C HA 0.856 5.316 4.460 0.001 0.000 0.327 104 C C -1.266 173.386 174.990 -0.562 0.000 1.250 104 C CA -0.385 58.378 59.018 -0.425 0.000 1.707 104 C CB -0.279 27.306 27.740 -0.257 0.000 2.272 104 C HN 0.843 nan 8.230 nan 0.000 0.506 105 Y N 4.187 124.226 120.300 -0.434 0.000 2.581 105 Y HA 0.836 5.386 4.550 0.001 0.000 0.345 105 Y C -1.120 174.736 175.900 -0.073 0.000 1.036 105 Y CA -1.468 56.416 58.100 -0.361 0.000 1.042 105 Y CB 0.523 38.713 38.460 -0.450 0.000 1.289 105 Y HN 0.604 nan 8.280 nan 0.000 0.471 106 L N 1.061 122.299 121.223 0.024 0.000 2.391 106 L HA 0.438 4.778 4.340 0.001 0.000 0.266 106 L C 0.031 176.676 176.870 -0.374 0.000 1.035 106 L CA -1.584 53.236 54.840 -0.033 0.000 0.877 106 L CB 0.720 42.816 42.059 0.061 0.000 1.504 106 L HN 0.732 nan 8.230 nan 0.000 0.503 107 N N 1.379 119.666 118.700 -0.688 0.000 2.315 107 N HA -0.053 4.688 4.740 0.001 0.000 0.270 107 N C -1.956 173.084 175.510 -0.784 0.000 1.329 107 N CA -0.692 51.658 53.050 -1.167 0.000 0.860 107 N CB 1.006 38.624 38.487 -1.448 0.000 1.095 107 N HN 0.243 nan 8.380 nan 0.000 0.487 108 P HA -0.058 nan 4.420 nan 0.000 0.221 108 P C 0.485 177.777 177.300 -0.015 0.000 1.145 108 P CA 0.908 63.904 63.100 -0.173 0.000 0.795 108 P CB 0.277 31.928 31.700 -0.082 0.000 0.775 109 N N -1.308 117.377 118.700 -0.025 0.000 2.550 109 N HA -0.034 4.707 4.740 0.001 0.000 0.186 109 N C -0.009 175.639 175.510 0.230 0.000 1.110 109 N CA 0.533 53.652 53.050 0.114 0.000 0.912 109 N CB -0.382 38.202 38.487 0.162 0.000 0.968 109 N HN 0.120 nan 8.380 nan 0.000 0.448 110 F N 2.050 121.977 119.950 -0.039 0.000 2.679 110 F HA 0.121 4.649 4.527 0.002 0.000 0.351 110 F C 1.277 177.086 175.800 0.015 0.000 1.279 110 F CA -0.971 56.955 58.000 -0.124 0.000 1.227 110 F CB -1.362 37.557 39.000 -0.135 0.000 1.623 110 F HN -0.215 nan 8.300 nan 0.000 0.666 111 T N -0.754 113.959 114.554 0.266 0.000 2.912 111 T HA 0.348 4.698 4.350 0.001 0.000 0.280 111 T C -1.717 173.080 174.700 0.162 0.000 0.989 111 T CA -2.103 60.111 62.100 0.190 0.000 0.995 111 T CB 1.796 70.762 68.868 0.164 0.000 1.077 111 T HN -0.003 nan 8.240 nan 0.000 0.531 112 P HA -0.116 nan 4.420 nan 0.000 0.217 112 P C 0.952 178.299 177.300 0.078 0.000 1.148 112 P CA 1.223 64.373 63.100 0.084 0.000 0.828 112 P CB -0.089 31.652 31.700 0.068 0.000 0.783 113 D N -3.355 117.098 120.400 0.088 0.000 2.340 113 D HA -0.107 4.534 4.640 0.001 0.000 0.220 113 D C 0.692 177.037 176.300 0.075 0.000 1.039 113 D CA 0.049 54.087 54.000 0.063 0.000 0.866 113 D CB -1.306 39.520 40.800 0.042 0.000 0.913 113 D HN 0.223 nan 8.370 nan 0.000 0.523 114 H N 1.285 120.372 119.070 0.028 0.000 2.928 114 H HA 0.050 4.607 4.556 0.001 0.000 0.338 114 H C -1.601 173.700 175.328 -0.044 0.000 1.047 114 H CA -0.962 55.101 56.048 0.024 0.000 1.435 114 H CB 1.620 31.432 29.762 0.083 0.000 1.428 114 H HN -0.157 nan 8.280 nan 0.000 0.590 115 P HA -0.130 nan 4.420 nan 0.000 0.218 115 P C 1.296 178.548 177.300 -0.081 0.000 1.148 115 P CA 1.064 64.076 63.100 -0.145 0.000 0.822 115 P CB 0.397 31.972 31.700 -0.208 0.000 0.784 116 R N -1.017 119.501 120.500 0.030 0.000 2.153 116 R HA 0.079 4.419 4.340 0.001 0.000 0.218 116 R C 2.090 178.202 176.300 -0.314 0.000 1.072 116 R CA 0.728 56.635 56.100 -0.322 0.000 0.990 116 R CB -1.380 28.379 30.300 -0.902 0.000 0.889 116 R HN 0.260 nan 8.270 nan 0.000 0.452 117 I N 1.281 121.770 120.570 -0.135 0.000 2.286 117 I HA -0.181 3.989 4.170 0.001 0.000 0.245 117 I C 2.194 178.274 176.117 -0.061 0.000 1.104 117 I CA 1.125 62.364 61.300 -0.102 0.000 1.397 117 I CB -0.876 37.113 38.000 -0.019 0.000 1.072 117 I HN 0.122 nan 8.210 nan 0.000 0.417 118 Q N 0.726 120.505 119.800 -0.035 0.000 2.096 118 Q HA -0.121 4.219 4.340 0.001 0.000 0.204 118 Q C 2.262 178.227 176.000 -0.057 0.000 0.982 118 Q CA 1.866 57.648 55.803 -0.035 0.000 0.850 118 Q CB -0.370 28.351 28.738 -0.029 0.000 0.901 118 Q HN 0.531 nan 8.270 nan 0.000 0.422 119 A N 0.577 123.343 122.820 -0.091 0.000 2.206 119 A HA -0.062 4.259 4.320 0.001 0.000 0.211 119 A C 0.544 178.065 177.584 -0.105 0.000 1.158 119 A CA 0.473 52.451 52.037 -0.099 0.000 0.761 119 A CB -0.127 18.796 19.000 -0.128 0.000 0.801 119 A HN 0.409 nan 8.150 nan 0.000 0.473 120 K N -0.038 120.294 120.400 -0.112 0.000 3.071 120 K HA -0.120 4.200 4.320 0.001 0.000 0.265 120 K C -0.574 175.953 176.600 -0.121 0.000 1.060 120 K CA 0.782 57.013 56.287 -0.095 0.000 0.767 120 K CB -2.566 29.903 32.500 -0.053 0.000 1.241 120 K HN 0.490 nan 8.250 nan 0.000 0.486 121 T N 2.314 116.736 114.554 -0.219 0.000 2.902 121 T HA 0.147 4.497 4.350 0.001 0.000 0.301 121 T C -2.085 172.543 174.700 -0.120 0.000 1.012 121 T CA -0.861 61.069 62.100 -0.284 0.000 1.151 121 T CB 0.580 69.078 68.868 -0.616 0.000 0.946 121 T HN -0.003 nan 8.240 nan 0.000 0.542 122 P HA 0.024 nan 4.420 nan 0.000 0.266 122 P C 1.027 178.384 177.300 0.095 0.000 1.193 122 P CA 0.723 63.850 63.100 0.045 0.000 0.770 122 P CB 0.224 31.993 31.700 0.115 0.000 0.836 123 T N -1.862 112.718 114.554 0.044 0.000 7.013 123 T HA -0.267 4.084 4.350 0.001 0.000 0.288 123 T C 0.063 174.658 174.700 -0.176 0.000 2.146 123 T CA 1.105 63.188 62.100 -0.028 0.000 3.498 123 T CB -2.884 65.996 68.868 0.020 0.000 1.517 123 T HN 0.611 nan 8.240 nan 0.000 1.113 124 H N 2.103 121.075 119.070 -0.163 0.000 2.488 124 H HA 0.821 5.377 4.556 0.001 0.000 0.322 124 H C 0.239 175.443 175.328 -0.207 0.000 1.078 124 H CA -0.306 55.511 56.048 -0.384 0.000 1.260 124 H CB 1.103 30.422 29.762 -0.737 0.000 1.425 124 H HN 0.613 nan 8.280 nan 0.000 0.471 125 E N 1.397 121.622 120.200 0.042 0.000 2.383 125 E HA 0.354 4.705 4.350 0.001 0.000 0.275 125 E C -1.006 175.679 176.600 0.141 0.000 0.918 125 E CA -1.065 55.375 56.400 0.066 0.000 0.764 125 E CB 2.810 32.545 29.700 0.057 0.000 1.252 125 E HN 0.197 nan 8.360 nan 0.000 0.449 126 V N 2.821 122.794 119.914 0.097 0.000 2.455 126 V HA 0.092 4.213 4.120 0.001 0.000 0.273 126 V C 0.203 176.340 176.094 0.072 0.000 1.045 126 V CA -0.770 61.603 62.300 0.121 0.000 0.976 126 V CB 0.425 32.310 31.823 0.104 0.000 0.993 126 V HN 0.566 nan 8.190 nan 0.000 0.475 127 N N 2.885 121.626 118.700 0.069 0.000 2.395 127 N HA 0.137 4.878 4.740 0.001 0.000 0.246 127 N C -0.177 175.231 175.510 -0.170 0.000 1.246 127 N CA 0.009 52.993 53.050 -0.111 0.000 0.879 127 N CB 1.273 39.690 38.487 -0.117 0.000 1.098 127 N HN 0.657 nan 8.380 nan 0.000 0.444 128 V N -0.885 118.840 119.914 -0.314 0.000 2.630 128 V HA 0.763 4.884 4.120 0.001 0.000 0.305 128 V C -0.836 175.062 176.094 -0.327 0.000 1.046 128 V CA -0.877 61.324 62.300 -0.166 0.000 0.934 128 V CB 1.039 32.845 31.823 -0.029 0.000 1.003 128 V HN 0.574 nan 8.190 nan 0.000 0.451 129 W N 2.553 123.990 121.300 0.229 0.000 3.032 129 W HA 0.720 5.381 4.660 0.002 0.000 0.335 129 W C -2.267 174.339 176.519 0.144 0.000 1.154 129 W CA -1.644 55.826 57.345 0.208 0.000 1.204 129 W CB 1.676 31.209 29.460 0.121 0.000 1.416 129 W HN 0.521 nan 8.180 nan 0.000 0.521 130 P HA 0.007 nan 4.420 nan 0.000 0.273 130 P C -0.534 176.926 177.300 0.268 0.000 1.250 130 P CA -0.108 63.119 63.100 0.212 0.000 0.793 130 P CB 0.764 32.455 31.700 -0.016 0.000 1.011 131 D N -0.377 120.166 120.400 0.239 0.000 2.458 131 D HA -0.066 4.574 4.640 0.001 0.000 0.243 131 D C 1.296 177.722 176.300 0.211 0.000 1.146 131 D CA 0.107 54.225 54.000 0.197 0.000 0.877 131 D CB 0.554 41.444 40.800 0.150 0.000 1.176 131 D HN 0.294 nan 8.370 nan 0.000 0.461 132 E N 1.924 122.215 120.200 0.152 0.000 2.118 132 E HA -0.227 4.124 4.350 0.001 0.000 0.195 132 E C 1.741 178.401 176.600 0.100 0.000 0.992 132 E CA 2.278 58.752 56.400 0.123 0.000 0.804 132 E CB -0.347 29.392 29.700 0.066 0.000 0.741 132 E HN 0.680 nan 8.360 nan 0.000 0.458 133 T N -1.648 112.950 114.554 0.073 0.000 2.867 133 T HA -0.102 4.248 4.350 0.001 0.000 0.268 133 T C 1.751 176.455 174.700 0.006 0.000 1.057 133 T CA 1.315 63.436 62.100 0.036 0.000 1.136 133 T CB -0.218 68.666 68.868 0.027 0.000 0.874 133 T HN 0.130 nan 8.240 nan 0.000 0.466 134 K N 0.226 120.635 120.400 0.016 0.000 2.228 134 K HA 0.026 4.346 4.320 0.001 0.000 0.202 134 K C 0.571 176.949 176.600 -0.371 0.000 1.051 134 K CA 0.728 56.940 56.287 -0.125 0.000 0.960 134 K CB 0.108 32.582 32.500 -0.043 0.000 0.743 134 K HN 0.551 nan 8.250 nan 0.000 0.458 135 H N 0.562 119.665 119.070 0.055 0.000 2.439 135 H HA 0.195 4.751 4.556 0.000 0.000 0.230 135 H C -2.620 172.775 175.328 0.111 0.000 1.420 135 H CA -2.015 54.082 56.048 0.081 0.000 1.305 135 H CB 0.677 30.504 29.762 0.109 0.000 1.667 135 H HN 0.036 nan 8.280 nan 0.000 0.515 136 P HA 0.013 nan 4.420 nan 0.000 0.264 136 P C 1.245 178.610 177.300 0.109 0.000 1.193 136 P CA 1.137 64.290 63.100 0.088 0.000 0.763 136 P CB 0.908 32.630 31.700 0.037 0.000 0.810 137 G N 3.046 111.898 108.800 0.087 0.000 2.205 137 G HA2 -0.391 3.570 3.960 0.001 0.000 0.261 137 G HA3 -0.391 3.570 3.960 0.001 0.000 0.261 137 G C 0.605 175.569 174.900 0.107 0.000 0.980 137 G CA 0.310 45.454 45.100 0.073 0.000 0.632 137 G HN 0.493 nan 8.290 nan 0.000 0.533 138 F N 1.310 121.268 119.950 0.013 0.000 2.084 138 F HA 0.005 4.531 4.527 -0.001 0.000 0.296 138 F C 2.642 178.362 175.800 -0.133 0.000 1.111 138 F CA 2.645 60.645 58.000 -0.001 0.000 1.224 138 F CB -0.413 38.598 39.000 0.019 0.000 0.991 138 F HN 0.355 nan 8.300 nan 0.000 0.471 139 Q N 0.132 119.640 119.800 -0.487 0.000 2.061 139 Q HA -0.231 4.109 4.340 0.001 0.000 0.204 139 Q C 1.819 177.304 176.000 -0.859 0.000 0.984 139 Q CA 2.188 57.314 55.803 -1.128 0.000 0.846 139 Q CB -0.327 27.751 28.738 -1.100 0.000 0.902 139 Q HN 0.415 nan 8.270 nan 0.000 0.421 140 D N -0.146 119.988 120.400 -0.443 0.000 2.117 140 D HA -0.153 4.487 4.640 0.001 0.000 0.197 140 D C 1.612 177.781 176.300 -0.218 0.000 0.987 140 D CA 0.887 54.718 54.000 -0.282 0.000 0.829 140 D CB -0.381 40.335 40.800 -0.140 0.000 0.961 140 D HN 0.289 nan 8.370 nan 0.000 0.460 141 F N 1.905 121.703 119.950 -0.253 0.000 2.102 141 F HA -0.158 4.369 4.527 -0.000 0.000 0.298 141 F C 2.231 177.929 175.800 -0.171 0.000 1.105 141 F CA 1.667 59.572 58.000 -0.159 0.000 1.239 141 F CB -0.226 38.710 39.000 -0.106 0.000 0.991 141 F HN -0.068 nan 8.300 nan 0.000 0.474 142 A N -0.030 122.521 122.820 -0.448 0.000 1.930 142 A HA -0.161 4.160 4.320 0.001 0.000 0.217 142 A C 2.127 179.567 177.584 -0.241 0.000 1.175 142 A CA 1.736 53.528 52.037 -0.410 0.000 0.627 142 A CB -0.828 17.685 19.000 -0.812 0.000 0.815 142 A HN 0.565 nan 8.150 nan 0.000 0.443 143 E N -1.001 118.976 120.200 -0.372 0.000 2.072 143 E HA -0.239 4.112 4.350 0.001 0.000 0.191 143 E C 2.237 178.758 176.600 -0.132 0.000 0.985 143 E CA 1.343 57.615 56.400 -0.212 0.000 0.801 143 E CB -0.123 29.433 29.700 -0.241 0.000 0.750 143 E HN 0.670 nan 8.360 nan 0.000 0.452 144 Q N 0.242 119.957 119.800 -0.142 0.000 2.124 144 Q HA -0.215 4.126 4.340 0.001 0.000 0.202 144 Q C 1.827 177.741 176.000 -0.143 0.000 0.977 144 Q CA 1.378 57.142 55.803 -0.064 0.000 0.850 144 Q CB -0.413 28.257 28.738 -0.113 0.000 0.901 144 Q HN 0.379 nan 8.270 nan 0.000 0.429 145 Y N -0.417 119.631 120.300 -0.420 0.000 2.181 145 Y HA -0.277 4.272 4.550 -0.000 0.000 0.288 145 Y C 1.913 177.675 175.900 -0.229 0.000 1.146 145 Y CA 1.875 59.758 58.100 -0.360 0.000 1.164 145 Y CB -0.734 37.468 38.460 -0.429 0.000 0.982 145 Y HN 0.308 nan 8.280 nan 0.000 0.515 146 Y N -0.795 119.226 120.300 -0.465 0.000 2.114 146 Y HA -0.348 4.202 4.550 -0.000 0.000 0.282 146 Y C 1.896 177.338 175.900 -0.763 0.000 1.165 146 Y CA 2.302 59.991 58.100 -0.686 0.000 1.148 146 Y CB -0.849 37.225 38.460 -0.644 0.000 0.972 146 Y HN 0.228 nan 8.280 nan 0.000 0.504 147 W N 0.121 121.399 121.300 -0.038 0.000 2.436 147 W HA -0.124 4.535 4.660 -0.001 0.000 0.284 147 W C 2.102 178.540 176.519 -0.134 0.000 1.225 147 W CA 0.558 57.861 57.345 -0.071 0.000 1.271 147 W CB -0.269 29.143 29.460 -0.080 0.000 1.114 147 W HN 0.017 nan 8.180 nan 0.000 0.559 148 D N -0.001 120.350 120.400 -0.081 0.000 2.097 148 D HA -0.182 4.458 4.640 0.001 0.000 0.195 148 D C 2.240 178.371 176.300 -0.282 0.000 0.989 148 D CA 1.352 55.275 54.000 -0.129 0.000 0.827 148 D CB -0.892 39.831 40.800 -0.128 0.000 0.966 148 D HN 0.013 nan 8.370 nan 0.000 0.456 149 V N 0.140 119.626 119.914 -0.713 0.000 2.719 149 V HA -0.136 3.985 4.120 0.001 0.000 0.252 149 V C 1.920 177.578 176.094 -0.727 0.000 1.065 149 V CA 0.855 62.619 62.300 -0.894 0.000 1.086 149 V CB -0.416 30.567 31.823 -1.401 0.000 0.700 149 V HN 0.060 nan 8.190 nan 0.000 0.467 150 F N 1.787 121.301 119.950 -0.727 0.000 2.095 150 F HA -0.033 4.494 4.527 -0.000 0.000 0.298 150 F C 2.122 177.998 175.800 0.127 0.000 1.104 150 F CA 2.084 60.005 58.000 -0.132 0.000 1.232 150 F CB -0.866 38.135 39.000 0.001 0.000 0.987 150 F HN 0.203 nan 8.300 nan 0.000 0.475 151 G N 0.467 109.448 108.800 0.301 0.000 2.418 151 G HA2 -0.285 3.676 3.960 0.001 0.000 0.217 151 G HA3 -0.285 3.676 3.960 0.001 0.000 0.217 151 G C 1.577 176.624 174.900 0.245 0.000 1.158 151 G CA 0.930 46.209 45.100 0.300 0.000 0.771 151 G HN 0.443 nan 8.290 nan 0.000 0.545 152 L N 1.256 122.573 121.223 0.156 0.000 2.042 152 L HA -0.026 4.314 4.340 0.001 0.000 0.210 152 L C 2.821 179.675 176.870 -0.027 0.000 1.076 152 L CA 2.557 57.478 54.840 0.137 0.000 0.749 152 L CB -0.757 41.283 42.059 -0.032 0.000 0.893 152 L HN 0.164 nan 8.230 nan 0.000 0.432 153 S N -1.142 114.517 115.700 -0.069 0.000 2.382 153 S HA -0.186 4.285 4.470 0.001 0.000 0.228 153 S C 2.095 176.619 174.600 -0.127 0.000 1.027 153 S CA 1.314 59.453 58.200 -0.102 0.000 0.991 153 S CB -0.440 62.740 63.200 -0.033 0.000 0.823 153 S HN 0.620 nan 8.310 nan 0.000 0.469 154 S N 1.299 116.981 115.700 -0.030 0.000 2.370 154 S HA -0.101 4.369 4.470 0.001 0.000 0.226 154 S C 2.113 176.713 174.600 -0.000 0.000 1.033 154 S CA 1.185 59.404 58.200 0.032 0.000 1.011 154 S CB -0.461 62.793 63.200 0.090 0.000 0.852 154 S HN 0.560 nan 8.310 nan 0.000 0.457 155 A N 1.342 124.114 122.820 -0.080 0.000 1.877 155 A HA -0.000 4.320 4.320 0.001 0.000 0.216 155 A C 2.169 179.671 177.584 -0.138 0.000 1.186 155 A CA 1.472 53.366 52.037 -0.237 0.000 0.620 155 A CB -0.843 17.690 19.000 -0.778 0.000 0.822 155 A HN 0.560 nan 8.150 nan 0.000 0.443 156 L N -0.629 120.547 121.223 -0.078 0.000 2.042 156 L HA -0.191 4.149 4.340 0.001 0.000 0.210 156 L C 2.520 179.509 176.870 0.197 0.000 1.076 156 L CA 1.060 55.939 54.840 0.064 0.000 0.749 156 L CB -0.545 41.586 42.059 0.120 0.000 0.893 156 L HN 0.376 nan 8.230 nan 0.000 0.432 157 L N -0.449 120.849 121.223 0.125 0.000 2.131 157 L HA -0.207 4.134 4.340 0.001 0.000 0.210 157 L C 2.580 179.646 176.870 0.327 0.000 1.092 157 L CA 1.212 56.182 54.840 0.217 0.000 0.759 157 L CB -0.422 41.678 42.059 0.070 0.000 0.903 157 L HN 0.248 nan 8.230 nan 0.000 0.435 158 K N 0.010 120.520 120.400 0.184 0.000 2.057 158 K HA -0.116 4.204 4.320 0.001 0.000 0.207 158 K C 2.166 178.855 176.600 0.149 0.000 1.049 158 K CA 1.296 57.676 56.287 0.155 0.000 0.931 158 K CB -0.465 32.075 32.500 0.066 0.000 0.714 158 K HN 0.379 nan 8.250 nan 0.000 0.440 159 G N 0.352 109.208 108.800 0.094 0.000 2.421 159 G HA2 -0.253 3.708 3.960 0.001 0.000 0.216 159 G HA3 -0.253 3.708 3.960 0.001 0.000 0.216 159 G C 1.206 176.152 174.900 0.077 0.000 1.171 159 G CA 0.777 45.887 45.100 0.017 0.000 0.775 159 G HN 0.212 nan 8.290 nan 0.000 0.543 160 Y N 1.322 121.738 120.300 0.194 0.000 2.181 160 Y HA 0.008 4.558 4.550 0.000 0.000 0.288 160 Y C 3.167 179.356 175.900 0.481 0.000 1.146 160 Y CA 1.016 59.313 58.100 0.328 0.000 1.164 160 Y CB -0.357 38.252 38.460 0.249 0.000 0.982 160 Y HN 0.270 nan 8.280 nan 0.000 0.515 161 A N 0.077 123.283 122.820 0.645 0.000 1.858 161 A HA -0.178 4.142 4.320 0.001 0.000 0.216 161 A C 2.248 179.921 177.584 0.149 0.000 1.190 161 A CA 1.739 53.987 52.037 0.352 0.000 0.617 161 A CB -1.147 18.001 19.000 0.247 0.000 0.827 161 A HN 0.465 nan 8.150 nan 0.000 0.443 162 L N -0.776 120.528 121.223 0.135 0.000 2.083 162 L HA -0.213 4.128 4.340 0.001 0.000 0.209 162 L C 3.078 179.996 176.870 0.079 0.000 1.083 162 L CA 1.025 55.903 54.840 0.063 0.000 0.752 162 L CB -0.565 41.520 42.059 0.043 0.000 0.899 162 L HN 0.457 nan 8.230 nan 0.000 0.433 163 A N -0.089 122.818 122.820 0.144 0.000 1.972 163 A HA -0.140 4.180 4.320 0.001 0.000 0.219 163 A C 2.062 179.795 177.584 0.249 0.000 1.169 163 A CA 1.368 53.521 52.037 0.193 0.000 0.635 163 A CB -0.562 18.583 19.000 0.242 0.000 0.810 163 A HN 0.419 nan 8.150 nan 0.000 0.446 164 L N -1.112 120.247 121.223 0.226 0.000 2.611 164 L HA 0.240 4.580 4.340 0.001 0.000 0.229 164 L C 1.501 178.359 176.870 -0.020 0.000 1.137 164 L CA 0.463 55.390 54.840 0.145 0.000 0.901 164 L CB -0.064 42.132 42.059 0.228 0.000 1.098 164 L HN 0.568 nan 8.230 nan 0.000 0.456 165 G N -0.347 108.426 108.800 -0.045 0.000 2.136 165 G HA2 -0.220 3.740 3.960 0.001 0.000 0.242 165 G HA3 -0.220 3.740 3.960 0.001 0.000 0.242 165 G C 0.271 175.038 174.900 -0.221 0.000 0.989 165 G CA -0.049 44.981 45.100 -0.117 0.000 0.682 165 G HN 0.181 nan 8.290 nan 0.000 0.522 166 K N 0.509 120.745 120.400 -0.274 0.000 2.168 166 K HA 0.549 4.869 4.320 0.001 0.000 0.239 166 K C 0.700 177.206 176.600 -0.156 0.000 0.999 166 K CA -0.494 55.572 56.287 -0.367 0.000 0.900 166 K CB 0.992 33.035 32.500 -0.761 0.000 1.111 166 K HN 0.553 nan 8.250 nan 0.000 0.452 167 E N -0.065 120.076 120.200 -0.099 0.000 2.390 167 E HA -0.031 4.319 4.350 0.001 0.000 0.261 167 E C 0.683 177.302 176.600 0.031 0.000 1.076 167 E CA 0.105 56.495 56.400 -0.018 0.000 0.905 167 E CB 0.384 30.085 29.700 0.001 0.000 0.984 167 E HN 0.586 nan 8.360 nan 0.000 0.427 168 E N 2.035 122.262 120.200 0.044 0.000 2.338 168 E HA -0.215 4.135 4.350 0.001 0.000 0.197 168 E C 0.355 177.023 176.600 0.112 0.000 1.007 168 E CA 0.856 57.304 56.400 0.079 0.000 0.849 168 E CB -0.210 29.527 29.700 0.062 0.000 0.774 168 E HN 0.455 nan 8.360 nan 0.000 0.506 169 N N 0.033 118.786 118.700 0.090 0.000 2.314 169 N HA 0.017 4.757 4.740 0.001 0.000 0.200 169 N C 0.632 176.182 175.510 0.066 0.000 1.135 169 N CA -0.003 53.096 53.050 0.082 0.000 0.835 169 N CB -0.122 38.389 38.487 0.040 0.000 0.989 169 N HN 0.215 nan 8.380 nan 0.000 0.478 170 F N 0.748 120.635 119.950 -0.104 0.000 2.126 170 F HA -0.175 4.352 4.527 0.000 0.000 0.299 170 F C 1.319 177.006 175.800 -0.188 0.000 1.096 170 F CA 1.633 59.492 58.000 -0.235 0.000 1.255 170 F CB -0.010 38.723 39.000 -0.445 0.000 0.997 170 F HN -0.112 nan 8.300 nan 0.000 0.479 171 F N -0.265 119.821 119.950 0.226 0.000 2.317 171 F HA 0.242 4.770 4.527 0.001 0.000 0.290 171 F C 2.487 178.363 175.800 0.126 0.000 1.075 171 F CA 0.751 58.850 58.000 0.165 0.000 1.380 171 F CB -1.517 37.588 39.000 0.175 0.000 1.093 171 F HN -0.040 nan 8.300 nan 0.000 0.524 172 A N 1.222 124.217 122.820 0.290 0.000 2.019 172 A HA -0.185 4.136 4.320 0.001 0.000 0.219 172 A C 2.310 180.001 177.584 0.178 0.000 1.164 172 A CA 1.554 53.738 52.037 0.245 0.000 0.644 172 A CB -0.881 18.238 19.000 0.199 0.000 0.805 172 A HN 0.452 nan 8.150 nan 0.000 0.449 173 R N -1.177 119.335 120.500 0.020 0.000 2.241 173 R HA -0.126 4.214 4.340 0.001 0.000 0.224 173 R C 0.781 176.975 176.300 -0.177 0.000 1.101 173 R CA 1.602 57.631 56.100 -0.119 0.000 0.995 173 R CB -0.619 29.526 30.300 -0.258 0.000 0.870 173 R HN 0.618 nan 8.270 nan 0.000 0.463 174 H N -0.771 118.375 119.070 0.127 0.000 2.551 174 H HA 0.111 4.668 4.556 0.001 0.000 0.271 174 H C -0.679 174.786 175.328 0.229 0.000 0.984 174 H CA -0.078 56.051 56.048 0.136 0.000 1.164 174 H CB 0.229 30.043 29.762 0.087 0.000 1.437 174 H HN 0.090 nan 8.280 nan 0.000 0.550 175 F N 2.699 122.744 119.950 0.159 0.000 2.359 175 F HA 0.338 4.865 4.527 0.000 0.000 0.370 175 F C -0.699 175.304 175.800 0.338 0.000 1.077 175 F CA -0.984 57.113 58.000 0.161 0.000 1.136 175 F CB 0.328 39.336 39.000 0.012 0.000 1.387 175 F HN -0.337 nan 8.300 nan 0.000 0.468 176 K N 6.299 126.817 120.400 0.196 0.000 2.371 176 K HA 0.403 4.724 4.320 0.001 0.000 0.251 176 K C -2.232 174.435 176.600 0.111 0.000 0.934 176 K CA -2.093 54.314 56.287 0.200 0.000 0.798 176 K CB 1.964 34.559 32.500 0.158 0.000 1.204 176 K HN 0.137 nan 8.250 nan 0.000 0.427 177 P HA -0.142 nan 4.420 nan 0.000 0.218 177 P C 0.292 177.611 177.300 0.032 0.000 1.148 177 P CA 1.263 64.237 63.100 -0.211 0.000 0.822 177 P CB 0.417 31.787 31.700 -0.550 0.000 0.784 178 D N -1.145 119.298 120.400 0.072 0.000 2.317 178 D HA -0.089 4.552 4.640 0.001 0.000 0.211 178 D C 0.781 177.316 176.300 0.392 0.000 0.966 178 D CA 1.195 55.310 54.000 0.192 0.000 0.876 178 D CB -0.193 40.689 40.800 0.137 0.000 0.927 178 D HN 0.385 nan 8.370 nan 0.000 0.519 179 D N -2.318 118.288 120.400 0.345 0.000 2.497 179 D HA -0.023 4.617 4.640 0.001 0.000 0.256 179 D C 0.381 176.951 176.300 0.449 0.000 1.273 179 D CA -0.240 54.061 54.000 0.501 0.000 0.812 179 D CB -0.578 40.480 40.800 0.429 0.000 1.190 179 D HN -0.203 nan 8.370 nan 0.000 0.524 180 T N 0.760 115.483 114.554 0.282 0.000 2.928 180 T HA 0.123 4.473 4.350 0.001 0.000 0.305 180 T C 0.986 175.840 174.700 0.257 0.000 1.035 180 T CA -0.074 62.181 62.100 0.258 0.000 1.145 180 T CB 0.348 69.355 68.868 0.231 0.000 0.963 180 T HN 0.185 nan 8.240 nan 0.000 0.545 181 L N 3.887 125.254 121.223 0.240 0.000 2.627 181 L HA 0.322 4.662 4.340 0.001 0.000 0.232 181 L C 1.592 178.539 176.870 0.130 0.000 1.150 181 L CA -0.501 54.468 54.840 0.215 0.000 0.917 181 L CB -0.704 41.462 42.059 0.177 0.000 1.104 181 L HN 0.719 nan 8.230 nan 0.000 0.445 182 A N 0.412 123.295 122.820 0.106 0.000 2.483 182 A HA 0.364 4.684 4.320 0.001 0.000 0.238 182 A C 0.532 178.107 177.584 -0.014 0.000 1.070 182 A CA 0.212 52.192 52.037 -0.096 0.000 0.770 182 A CB 0.194 19.022 19.000 -0.286 0.000 1.008 182 A HN 0.350 nan 8.150 nan 0.000 0.497 183 S N 0.212 115.830 115.700 -0.136 0.000 2.570 183 S HA 0.692 5.162 4.470 0.001 0.000 0.286 183 S C -0.796 173.775 174.600 -0.048 0.000 1.099 183 S CA -0.741 57.460 58.200 0.001 0.000 0.913 183 S CB 1.482 64.715 63.200 0.056 0.000 1.085 183 S HN 0.818 nan 8.310 nan 0.000 0.480 184 V N 1.883 121.701 119.914 -0.159 0.000 2.483 184 V HA 0.619 4.739 4.120 0.001 0.000 0.295 184 V C -0.609 175.365 176.094 -0.200 0.000 1.035 184 V CA -0.596 61.585 62.300 -0.198 0.000 0.896 184 V CB 1.552 33.068 31.823 -0.512 0.000 0.986 184 V HN 0.839 nan 8.190 nan 0.000 0.447 185 V N 5.885 125.769 119.914 -0.049 0.000 2.487 185 V HA 0.450 4.571 4.120 0.001 0.000 0.298 185 V C -0.330 175.822 176.094 0.098 0.000 1.028 185 V CA -0.542 61.747 62.300 -0.018 0.000 0.860 185 V CB 1.770 33.573 31.823 -0.033 0.000 0.991 185 V HN 0.648 nan 8.190 nan 0.000 0.427 186 L N 6.194 127.546 121.223 0.214 0.000 2.314 186 L HA 0.538 4.878 4.340 0.001 0.000 0.275 186 L C -0.467 176.630 176.870 0.379 0.000 1.068 186 L CA -0.058 54.983 54.840 0.336 0.000 0.894 186 L CB 0.395 42.706 42.059 0.420 0.000 1.275 186 L HN 0.499 nan 8.230 nan 0.000 0.432 187 I N 3.172 123.879 120.570 0.228 0.000 2.331 187 I HA 0.334 4.504 4.170 0.001 0.000 0.292 187 I C 0.417 176.538 176.117 0.005 0.000 0.998 187 I CA -0.340 60.975 61.300 0.025 0.000 1.267 187 I CB 1.337 39.290 38.000 -0.079 0.000 1.386 187 I HN 0.549 nan 8.210 nan 0.000 0.476 188 R N 6.128 126.431 120.500 -0.329 0.000 2.229 188 R HA 0.340 4.681 4.340 0.001 0.000 0.332 188 R C -1.695 174.444 176.300 -0.269 0.000 0.989 188 R CA -0.517 55.353 56.100 -0.385 0.000 0.842 188 R CB 0.674 30.517 30.300 -0.762 0.000 1.119 188 R HN 0.456 nan 8.270 nan 0.000 0.456 189 Y N 6.482 126.768 120.300 -0.024 0.000 2.385 189 Y HA 0.319 4.869 4.550 0.000 0.000 0.341 189 Y C -1.807 174.131 175.900 0.062 0.000 0.965 189 Y CA -2.187 55.938 58.100 0.041 0.000 1.180 189 Y CB 1.443 39.943 38.460 0.067 0.000 1.139 189 Y HN 0.516 nan 8.280 nan 0.000 0.502 190 P HA 0.053 nan 4.420 nan 0.000 0.279 190 P C -1.161 176.293 177.300 0.257 0.000 1.252 190 P CA -0.464 62.730 63.100 0.156 0.000 0.811 190 P CB 1.265 32.989 31.700 0.041 0.000 1.035 191 Y N 2.507 122.878 120.300 0.118 0.000 2.377 191 Y HA 0.422 4.972 4.550 0.001 0.000 0.330 191 Y C -0.806 175.164 175.900 0.116 0.000 1.108 191 Y CA 0.201 58.385 58.100 0.140 0.000 1.308 191 Y CB 0.174 38.681 38.460 0.078 0.000 1.216 191 Y HN 0.168 nan 8.280 nan 0.000 0.518 192 L N 6.115 127.028 121.223 -0.518 0.000 2.436 192 L HA 0.361 4.701 4.340 0.001 0.000 0.268 192 L C -1.556 175.006 176.870 -0.514 0.000 0.974 192 L CA -0.890 53.673 54.840 -0.461 0.000 0.826 192 L CB 2.166 43.975 42.059 -0.418 0.000 1.291 192 L HN 0.569 nan 8.230 nan 0.000 0.406 193 D N 3.860 124.043 120.400 -0.362 0.000 2.402 193 D HA 0.463 5.103 4.640 0.001 0.000 0.252 193 D C -2.211 174.059 176.300 -0.051 0.000 1.294 193 D CA -0.883 53.019 54.000 -0.162 0.000 0.948 193 D CB 1.564 42.324 40.800 -0.068 0.000 1.202 193 D HN 0.262 nan 8.370 nan 0.000 0.561 194 P HA 0.256 nan 4.420 nan 0.000 0.276 194 P C -1.094 176.216 177.300 0.017 0.000 1.244 194 P CA -0.478 62.631 63.100 0.015 0.000 0.801 194 P CB 0.642 32.357 31.700 0.024 0.000 1.006 195 Y N 2.733 123.024 120.300 -0.016 0.000 2.336 195 Y HA 0.244 4.794 4.550 0.000 0.000 0.335 195 Y C -1.755 174.130 175.900 -0.024 0.000 1.046 195 Y CA -2.127 55.986 58.100 0.022 0.000 1.198 195 Y CB 0.610 39.185 38.460 0.192 0.000 1.182 195 Y HN 0.272 nan 8.280 nan 0.000 0.502 196 P HA -0.002 nan 4.420 nan 0.000 0.266 196 P C 0.051 177.393 177.300 0.070 0.000 1.215 196 P CA 0.159 63.262 63.100 0.006 0.000 0.763 196 P CB 1.139 32.796 31.700 -0.071 0.000 0.806 197 E N 2.970 123.166 120.200 -0.006 0.000 2.204 197 E HA -0.152 4.198 4.350 0.001 0.000 0.195 197 E C 1.902 178.469 176.600 -0.054 0.000 0.990 197 E CA 1.358 57.711 56.400 -0.079 0.000 0.821 197 E CB -0.421 29.223 29.700 -0.092 0.000 0.750 197 E HN 0.592 nan 8.360 nan 0.000 0.477 198 A N 0.983 123.791 122.820 -0.020 0.000 2.070 198 A HA -0.040 4.281 4.320 0.001 0.000 0.220 198 A C 2.164 179.759 177.584 0.018 0.000 1.159 198 A CA 1.516 53.549 52.037 -0.007 0.000 0.656 198 A CB -0.206 18.793 19.000 -0.002 0.000 0.800 198 A HN 0.203 nan 8.150 nan 0.000 0.453 199 A N -0.916 121.935 122.820 0.052 0.000 2.307 199 A HA 0.496 4.816 4.320 0.001 0.000 0.218 199 A C 0.525 178.200 177.584 0.152 0.000 1.228 199 A CA -0.053 52.061 52.037 0.128 0.000 0.857 199 A CB -0.262 18.838 19.000 0.166 0.000 0.897 199 A HN 0.406 nan 8.150 nan 0.000 0.495 200 I N 0.372 120.944 120.570 0.004 0.000 2.406 200 I HA 0.300 4.470 4.170 0.001 0.000 0.290 200 I C -0.513 175.560 176.117 -0.073 0.000 0.999 200 I CA -0.666 60.564 61.300 -0.118 0.000 1.124 200 I CB 2.033 39.757 38.000 -0.460 0.000 1.289 200 I HN 0.030 nan 8.210 nan 0.000 0.441 201 K N 3.426 123.810 120.400 -0.027 0.000 2.123 201 K HA 0.677 4.997 4.320 0.001 0.000 0.248 201 K C -0.665 175.916 176.600 -0.032 0.000 0.969 201 K CA -0.650 55.622 56.287 -0.024 0.000 0.882 201 K CB 1.691 34.186 32.500 -0.008 0.000 1.080 201 K HN 0.417 nan 8.250 nan 0.000 0.441 202 T N 0.999 115.536 114.554 -0.029 0.000 2.824 202 T HA 0.507 4.858 4.350 0.001 0.000 0.282 202 T C -0.592 174.103 174.700 -0.008 0.000 0.993 202 T CA -0.732 61.354 62.100 -0.024 0.000 0.967 202 T CB 1.566 70.414 68.868 -0.033 0.000 0.960 202 T HN 0.674 nan 8.240 nan 0.000 0.441 203 A N 1.991 124.805 122.820 -0.010 0.000 2.296 203 A HA 0.724 5.044 4.320 0.001 0.000 0.264 203 A C 1.775 179.360 177.584 0.003 0.000 1.097 203 A CA 0.081 52.116 52.037 -0.003 0.000 0.811 203 A CB -0.251 18.715 19.000 -0.057 0.000 1.072 203 A HN 1.032 nan 8.150 nan 0.000 0.495 204 A N 0.155 122.985 122.820 0.017 0.000 1.978 204 A HA -0.153 4.167 4.320 0.001 0.000 0.220 204 A C 1.355 178.944 177.584 0.008 0.000 1.170 204 A CA 2.164 54.211 52.037 0.017 0.000 0.636 204 A CB -0.662 18.352 19.000 0.022 0.000 0.810 204 A HN 0.905 nan 8.150 nan 0.000 0.448 205 D N -2.480 117.922 120.400 0.003 0.000 2.328 205 D HA 0.300 4.940 4.640 0.001 0.000 0.226 205 D C 1.115 177.415 176.300 -0.001 0.000 1.066 205 D CA 0.887 54.890 54.000 0.006 0.000 0.861 205 D CB -0.498 40.313 40.800 0.019 0.000 0.912 205 D HN 0.760 nan 8.370 nan 0.000 0.521 206 G N -0.522 108.275 108.800 -0.006 0.000 2.195 206 G HA2 -0.265 3.696 3.960 0.001 0.000 0.246 206 G HA3 -0.265 3.696 3.960 0.001 0.000 0.246 206 G C 0.417 175.313 174.900 -0.006 0.000 0.984 206 G CA 0.253 45.349 45.100 -0.006 0.000 0.633 206 G HN 0.452 nan 8.290 nan 0.000 0.525 207 T N 2.314 116.858 114.554 -0.016 0.000 2.888 207 T HA 0.396 4.746 4.350 0.001 0.000 0.301 207 T C 0.597 175.300 174.700 0.005 0.000 1.001 207 T CA 0.260 62.355 62.100 -0.009 0.000 1.147 207 T CB 0.996 69.835 68.868 -0.048 0.000 0.931 207 T HN 0.348 nan 8.240 nan 0.000 0.541 208 K N 3.358 123.787 120.400 0.048 0.000 2.322 208 K HA 0.416 4.737 4.320 0.001 0.000 0.283 208 K C -0.383 176.295 176.600 0.130 0.000 1.042 208 K CA -0.202 56.123 56.287 0.064 0.000 0.958 208 K CB 0.550 33.108 32.500 0.097 0.000 0.984 208 K HN 0.451 nan 8.250 nan 0.000 0.473 209 L N 1.179 122.462 121.223 0.100 0.000 2.354 209 L HA 0.269 4.609 4.340 0.001 0.000 0.264 209 L C 0.733 177.715 176.870 0.187 0.000 1.008 209 L CA -0.558 54.358 54.840 0.127 0.000 0.819 209 L CB 2.169 44.269 42.059 0.068 0.000 1.339 209 L HN 0.611 nan 8.230 nan 0.000 0.420 210 S N 0.826 116.666 115.700 0.233 0.000 2.492 210 S HA 0.237 4.708 4.470 0.001 0.000 0.218 210 S C -0.396 174.436 174.600 0.387 0.000 1.016 210 S CA 0.319 58.712 58.200 0.322 0.000 0.916 210 S CB 0.273 63.675 63.200 0.336 0.000 0.791 210 S HN 0.420 nan 8.310 nan 0.000 0.513 211 F N 1.719 121.748 119.950 0.131 0.000 2.604 211 F HA 0.399 4.927 4.527 0.002 0.000 0.316 211 F C -0.498 175.350 175.800 0.081 0.000 1.136 211 F CA -0.877 57.180 58.000 0.095 0.000 0.989 211 F CB 1.142 40.209 39.000 0.112 0.000 1.258 211 F HN -0.218 nan 8.300 nan 0.000 0.451 212 E N 3.942 123.870 120.200 -0.452 0.000 2.376 212 E HA 0.036 4.387 4.350 0.001 0.000 0.254 212 E C -0.445 176.107 176.600 -0.080 0.000 1.213 212 E CA -0.279 55.972 56.400 -0.249 0.000 0.945 212 E CB 0.514 30.000 29.700 -0.356 0.000 1.057 212 E HN 0.673 nan 8.360 nan 0.000 0.479 213 W N 2.826 124.127 121.300 0.002 0.000 2.293 213 W HA 0.077 4.737 4.660 0.001 0.000 0.342 213 W C -0.131 176.461 176.519 0.121 0.000 1.274 213 W CA 0.073 57.473 57.345 0.091 0.000 1.290 213 W CB -0.301 29.234 29.460 0.125 0.000 1.176 213 W HN 0.486 nan 8.180 nan 0.000 0.570 214 H N -0.505 118.632 119.070 0.113 0.000 2.950 214 H HA 0.412 4.969 4.556 0.001 0.000 0.307 214 H C -1.703 173.665 175.328 0.067 0.000 1.403 214 H CA -0.962 55.060 56.048 -0.044 0.000 1.145 214 H CB 0.708 30.410 29.762 -0.101 0.000 1.844 214 H HN 0.552 nan 8.280 nan 0.000 0.515 215 E N 0.710 120.964 120.200 0.090 0.000 2.214 215 E HA 0.227 4.578 4.350 0.001 0.000 0.274 215 E C -0.881 175.862 176.600 0.238 0.000 0.977 215 E CA -0.935 55.533 56.400 0.115 0.000 0.827 215 E CB 1.395 31.194 29.700 0.165 0.000 1.130 215 E HN 0.362 nan 8.360 nan 0.000 0.394 216 D N 0.979 121.559 120.400 0.301 0.000 2.382 216 D HA 0.080 4.720 4.640 0.001 0.000 0.245 216 D C -0.602 175.815 176.300 0.195 0.000 1.120 216 D CA -0.141 54.051 54.000 0.319 0.000 0.890 216 D CB 1.187 42.199 40.800 0.355 0.000 1.201 216 D HN 0.006 nan 8.370 nan 0.000 0.433 217 V N 2.593 122.543 119.914 0.061 0.000 2.299 217 V HA 0.394 4.514 4.120 0.001 0.000 0.255 217 V C 0.167 176.314 176.094 0.088 0.000 1.100 217 V CA -0.017 62.284 62.300 0.002 0.000 0.938 217 V CB -0.591 31.087 31.823 -0.242 0.000 1.139 217 V HN 0.703 nan 8.190 nan 0.000 0.490 218 S N 3.371 119.261 115.700 0.317 0.000 2.627 218 S HA 0.448 4.919 4.470 0.001 0.000 0.268 218 S C -0.239 174.517 174.600 0.260 0.000 1.130 218 S CA -0.623 57.757 58.200 0.299 0.000 0.819 218 S CB 1.684 65.022 63.200 0.229 0.000 1.100 218 S HN 0.269 nan 8.310 nan 0.000 0.465 219 L N 1.218 122.525 121.223 0.141 0.000 2.022 219 L HA 0.523 4.863 4.340 0.001 0.000 0.204 219 L C 0.616 177.363 176.870 -0.205 0.000 1.076 219 L CA 1.826 56.648 54.840 -0.030 0.000 0.749 219 L CB -0.536 41.416 42.059 -0.178 0.000 0.903 219 L HN 0.851 nan 8.230 nan 0.000 0.439 220 I N -4.742 115.670 120.570 -0.264 0.000 3.042 220 I HA 0.512 4.683 4.170 0.001 0.000 0.310 220 I C -0.918 175.114 176.117 -0.143 0.000 1.117 220 I CA -0.623 60.515 61.300 -0.270 0.000 1.003 220 I CB 2.067 39.813 38.000 -0.424 0.000 1.228 220 I HN -0.214 nan 8.210 nan 0.000 0.443 221 T N 2.685 117.172 114.554 -0.111 0.000 2.824 221 T HA 0.592 4.942 4.350 0.001 0.000 0.282 221 T C -0.715 173.917 174.700 -0.114 0.000 0.993 221 T CA -0.461 61.594 62.100 -0.074 0.000 0.967 221 T CB 1.918 70.812 68.868 0.044 0.000 0.960 221 T HN 0.433 nan 8.240 nan 0.000 0.441 222 V N 4.575 124.438 119.914 -0.085 0.000 2.357 222 V HA 0.504 4.625 4.120 0.001 0.000 0.281 222 V C -0.892 175.292 176.094 0.149 0.000 1.015 222 V CA -0.740 61.559 62.300 -0.002 0.000 0.827 222 V CB 1.140 32.944 31.823 -0.031 0.000 1.018 222 V HN 0.665 nan 8.190 nan 0.000 0.432 223 L N 5.556 126.919 121.223 0.233 0.000 2.356 223 L HA 0.637 4.977 4.340 0.001 0.000 0.277 223 L C -1.183 175.831 176.870 0.240 0.000 0.996 223 L CA -0.470 54.489 54.840 0.199 0.000 0.822 223 L CB 1.636 43.729 42.059 0.058 0.000 1.256 223 L HN 0.579 nan 8.230 nan 0.000 0.413 224 Y N 4.259 124.590 120.300 0.051 0.000 2.320 224 Y HA 0.628 5.179 4.550 0.002 0.000 0.334 224 Y C -0.552 175.334 175.900 -0.023 0.000 1.055 224 Y CA -0.082 57.924 58.100 -0.157 0.000 1.143 224 Y CB 1.037 39.345 38.460 -0.254 0.000 1.193 224 Y HN 0.681 nan 8.280 nan 0.000 0.477 225 Q N 2.842 122.167 119.800 -0.791 0.000 2.456 225 Q HA 0.442 4.782 4.340 0.001 0.000 0.283 225 Q C -0.606 174.971 176.000 -0.705 0.000 1.084 225 Q CA -1.203 54.288 55.803 -0.519 0.000 0.801 225 Q CB 2.297 30.911 28.738 -0.207 0.000 1.434 225 Q HN 0.703 nan 8.270 nan 0.000 0.419 226 S N 0.789 116.299 115.700 -0.316 0.000 2.592 226 S HA -0.048 4.422 4.470 0.001 0.000 0.256 226 S C 0.370 174.873 174.600 -0.162 0.000 1.369 226 S CA -0.284 57.812 58.200 -0.175 0.000 0.984 226 S CB 0.075 63.248 63.200 -0.045 0.000 0.919 226 S HN 0.655 nan 8.310 nan 0.000 0.576 227 N N 0.576 119.216 118.700 -0.100 0.000 3.259 227 N HA 0.246 4.986 4.740 0.001 0.000 0.308 227 N C -1.428 174.038 175.510 -0.074 0.000 1.334 227 N CA -0.233 52.764 53.050 -0.087 0.000 1.202 227 N CB -0.112 38.337 38.487 -0.063 0.000 1.485 227 N HN 0.169 nan 8.380 nan 0.000 0.549 228 V N 1.812 121.677 119.914 -0.082 0.000 2.482 228 V HA 0.158 4.278 4.120 0.001 0.000 0.295 228 V C 0.018 176.056 176.094 -0.093 0.000 1.026 228 V CA -0.911 61.338 62.300 -0.085 0.000 0.856 228 V CB 1.447 33.219 31.823 -0.085 0.000 1.001 228 V HN 0.398 nan 8.190 nan 0.000 0.424 229 Q N 3.794 123.542 119.800 -0.086 0.000 2.300 229 Q HA 0.101 4.441 4.340 0.001 0.000 0.280 229 Q C 0.462 176.403 176.000 -0.099 0.000 1.033 229 Q CA 1.044 56.801 55.803 -0.078 0.000 0.903 229 Q CB 0.910 29.610 28.738 -0.063 0.000 1.195 229 Q HN 1.077 nan 8.270 nan 0.000 0.386 230 N N 2.408 121.053 118.700 -0.092 0.000 2.011 230 N HA 0.086 4.826 4.740 0.001 0.000 0.254 230 N C -0.482 174.991 175.510 -0.061 0.000 1.205 230 N CA -0.230 52.759 53.050 -0.103 0.000 0.783 230 N CB -0.062 38.329 38.487 -0.160 0.000 1.472 230 N HN 0.319 nan 8.380 nan 0.000 0.524 231 L N 1.482 122.672 121.223 -0.054 0.000 2.395 231 L HA 0.413 4.754 4.340 0.001 0.000 0.269 231 L C -0.295 176.552 176.870 -0.038 0.000 1.133 231 L CA -0.283 54.538 54.840 -0.031 0.000 0.812 231 L CB 1.271 43.274 42.059 -0.093 0.000 1.125 231 L HN 0.287 nan 8.230 nan 0.000 0.452 232 Q N 1.814 121.638 119.800 0.039 0.000 2.372 232 Q HA 0.565 4.905 4.340 0.001 0.000 0.273 232 Q C -1.349 174.775 176.000 0.208 0.000 1.078 232 Q CA -0.654 55.209 55.803 0.100 0.000 0.806 232 Q CB 3.493 32.324 28.738 0.155 0.000 1.332 232 Q HN 0.415 nan 8.270 nan 0.000 0.435 233 V N 1.452 121.451 119.914 0.141 0.000 2.555 233 V HA 0.315 4.436 4.120 0.001 0.000 0.302 233 V C -0.824 175.281 176.094 0.017 0.000 1.038 233 V CA -0.475 61.916 62.300 0.152 0.000 0.887 233 V CB 1.836 33.689 31.823 0.051 0.000 0.991 233 V HN 0.830 nan 8.190 nan 0.000 0.434 234 E N 3.903 123.974 120.200 -0.215 0.000 2.290 234 E HA 0.467 4.817 4.350 0.001 0.000 0.277 234 E C -0.145 176.302 176.600 -0.256 0.000 1.035 234 E CA -0.093 55.925 56.400 -0.638 0.000 0.873 234 E CB 0.937 30.129 29.700 -0.846 0.000 1.029 234 E HN 0.964 nan 8.360 nan 0.000 0.419 235 T N 0.305 114.725 114.554 -0.224 0.000 2.858 235 T HA 0.554 4.904 4.350 0.001 0.000 0.285 235 T C 0.983 175.611 174.700 -0.120 0.000 1.052 235 T CA -0.195 61.836 62.100 -0.115 0.000 1.009 235 T CB 1.353 70.186 68.868 -0.059 0.000 1.241 235 T HN 0.333 nan 8.240 nan 0.000 0.542 236 A N 0.127 122.902 122.820 -0.075 0.000 2.019 236 A HA 0.325 4.646 4.320 0.001 0.000 0.219 236 A C 2.219 179.770 177.584 -0.055 0.000 1.164 236 A CA 1.527 53.526 52.037 -0.063 0.000 0.644 236 A CB -1.309 17.667 19.000 -0.041 0.000 0.805 236 A HN 1.317 nan 8.150 nan 0.000 0.449 237 A N -1.328 121.463 122.820 -0.048 0.000 2.337 237 A HA 0.502 4.823 4.320 0.001 0.000 0.227 237 A C 1.233 178.797 177.584 -0.033 0.000 1.259 237 A CA 1.029 53.047 52.037 -0.032 0.000 0.870 237 A CB -1.108 17.882 19.000 -0.018 0.000 0.927 237 A HN 2.045 nan 8.150 nan 0.000 0.497 238 G N -1.610 107.149 108.800 -0.069 0.000 2.566 238 G HA2 -0.102 3.859 3.960 0.001 0.000 0.599 238 G HA3 -0.102 3.859 3.960 0.001 0.000 0.599 238 G C -0.556 174.285 174.900 -0.098 0.000 1.292 238 G CA -0.704 44.356 45.100 -0.066 0.000 0.922 238 G HN 0.302 nan 8.290 nan 0.000 0.514 239 Y N 1.445 121.741 120.300 -0.005 0.000 2.425 239 Y HA 0.470 5.021 4.550 0.001 0.000 0.331 239 Y C 1.385 177.285 175.900 -0.000 0.000 1.157 239 Y CA 0.768 58.870 58.100 0.004 0.000 1.372 239 Y CB 0.849 39.316 38.460 0.012 0.000 1.253 239 Y HN 0.544 nan 8.280 nan 0.000 0.536 240 Q N 1.987 121.870 119.800 0.137 0.000 2.397 240 Q HA 0.264 4.604 4.340 0.001 0.000 0.275 240 Q C -1.574 174.454 176.000 0.047 0.000 1.090 240 Q CA -1.253 54.590 55.803 0.067 0.000 0.809 240 Q CB 2.128 30.881 28.738 0.024 0.000 1.362 240 Q HN 0.539 nan 8.270 nan 0.000 0.431 241 D N 1.903 122.315 120.400 0.021 0.000 2.348 241 D HA 0.233 4.873 4.640 0.001 0.000 0.253 241 D C -0.434 175.842 176.300 -0.039 0.000 1.161 241 D CA 0.139 54.135 54.000 -0.007 0.000 0.876 241 D CB 0.808 41.604 40.800 -0.006 0.000 1.160 241 D HN 0.341 nan 8.370 nan 0.000 0.459 242 I N 3.342 123.859 120.570 -0.087 0.000 2.337 242 I HA -0.002 4.169 4.170 0.001 0.000 0.291 242 I C 0.854 176.954 176.117 -0.028 0.000 1.046 242 I CA -0.605 60.627 61.300 -0.113 0.000 1.324 242 I CB 0.634 38.457 38.000 -0.296 0.000 1.409 242 I HN 0.017 nan 8.210 nan 0.000 0.494 243 E N 4.998 125.218 120.200 0.034 0.000 2.392 243 E HA 0.240 4.591 4.350 0.001 0.000 0.264 243 E C 0.059 176.714 176.600 0.091 0.000 1.024 243 E CA -0.186 56.239 56.400 0.041 0.000 0.903 243 E CB 0.946 30.666 29.700 0.033 0.000 0.963 243 E HN 0.630 nan 8.360 nan 0.000 0.432 244 A N 2.487 125.314 122.820 0.011 0.000 2.407 244 A HA 0.233 4.554 4.320 0.001 0.000 0.248 244 A C -0.046 177.452 177.584 -0.143 0.000 1.082 244 A CA -0.106 51.922 52.037 -0.015 0.000 0.785 244 A CB 0.349 19.310 19.000 -0.065 0.000 1.020 244 A HN 0.480 nan 8.150 nan 0.000 0.489 245 D N 0.851 121.091 120.400 -0.266 0.000 2.319 245 D HA 0.147 4.788 4.640 0.001 0.000 0.237 245 D C -0.546 175.582 176.300 -0.287 0.000 1.353 245 D CA -0.359 53.379 54.000 -0.437 0.000 0.992 245 D CB 0.792 40.985 40.800 -1.011 0.000 1.368 245 D HN 0.500 nan 8.370 nan 0.000 0.564 246 D N 1.352 121.646 120.400 -0.176 0.000 2.338 246 D HA -0.078 4.562 4.640 0.001 0.000 0.239 246 D C 1.216 177.611 176.300 0.158 0.000 1.095 246 D CA 0.366 54.292 54.000 -0.123 0.000 0.888 246 D CB -0.129 40.621 40.800 -0.083 0.000 0.899 246 D HN 0.304 nan 8.370 nan 0.000 0.525 247 T N -4.512 110.087 114.554 0.075 0.000 3.022 247 T HA 0.363 4.714 4.350 0.001 0.000 0.250 247 T C 0.992 175.859 174.700 0.278 0.000 1.060 247 T CA 0.034 62.230 62.100 0.160 0.000 1.013 247 T CB 0.432 69.342 68.868 0.071 0.000 0.982 247 T HN 0.127 nan 8.240 nan 0.000 0.508 248 G N -0.482 108.424 108.800 0.178 0.000 2.644 248 G HA2 0.609 4.570 3.960 0.001 0.000 0.307 248 G HA3 0.609 4.570 3.960 0.001 0.000 0.307 248 G C -1.828 173.200 174.900 0.214 0.000 1.250 248 G CA -1.076 44.218 45.100 0.324 0.000 0.996 248 G HN 0.283 nan 8.290 nan 0.000 0.489 249 Y N -0.562 119.932 120.300 0.323 0.000 2.331 249 Y HA 0.426 4.976 4.550 -0.000 0.000 0.338 249 Y C 0.146 176.119 175.900 0.122 0.000 0.992 249 Y CA -0.564 57.647 58.100 0.185 0.000 1.121 249 Y CB 2.078 40.543 38.460 0.010 0.000 1.184 249 Y HN 0.376 nan 8.280 nan 0.000 0.469 250 L N 5.682 126.955 121.223 0.082 0.000 2.319 250 L HA 0.403 4.744 4.340 0.001 0.000 0.280 250 L C -1.057 175.678 176.870 -0.225 0.000 1.099 250 L CA -0.063 54.580 54.840 -0.328 0.000 0.828 250 L CB -0.059 41.796 42.059 -0.340 0.000 1.150 250 L HN 0.371 nan 8.230 nan 0.000 0.442 251 I N 5.767 126.054 120.570 -0.472 0.000 2.474 251 I HA 0.501 4.672 4.170 0.001 0.000 0.294 251 I C -0.420 175.368 176.117 -0.547 0.000 1.005 251 I CA -0.530 60.435 61.300 -0.558 0.000 1.113 251 I CB 1.467 38.837 38.000 -1.050 0.000 1.289 251 I HN 0.787 nan 8.210 nan 0.000 0.436 252 N N 3.986 122.420 118.700 -0.442 0.000 2.708 252 N HA 0.307 5.048 4.740 0.001 0.000 0.257 252 N C -0.766 174.546 175.510 -0.329 0.000 1.373 252 N CA -0.584 52.129 53.050 -0.562 0.000 0.843 252 N CB 2.453 40.230 38.487 -1.184 0.000 1.503 252 N HN 0.665 nan 8.380 nan 0.000 0.504 253 C N -0.172 118.957 119.300 -0.285 0.000 2.459 253 C HA 0.898 5.359 4.460 0.001 0.000 0.374 253 C C 1.138 176.063 174.990 -0.109 0.000 1.241 253 C CA 0.052 58.942 59.018 -0.213 0.000 2.352 253 C CB -0.002 27.636 27.740 -0.170 0.000 2.490 253 C HN 0.751 nan 8.230 nan 0.000 0.583 254 G N 1.501 110.279 108.800 -0.037 0.000 2.552 254 G HA2 0.477 4.438 3.960 0.001 0.000 0.318 254 G HA3 0.477 4.438 3.960 0.001 0.000 0.318 254 G C 0.737 175.700 174.900 0.104 0.000 1.240 254 G CA 0.151 45.303 45.100 0.087 0.000 1.002 254 G HN 1.441 nan 8.290 nan 0.000 0.493 255 S N -1.536 114.282 115.700 0.196 0.000 2.481 255 S HA -0.148 4.322 4.470 0.001 0.000 0.231 255 S C 1.833 176.477 174.600 0.073 0.000 0.996 255 S CA 0.924 59.230 58.200 0.178 0.000 0.942 255 S CB -0.417 62.934 63.200 0.252 0.000 0.768 255 S HN 0.560 nan 8.310 nan 0.000 0.520 256 Y N 1.572 121.734 120.300 -0.229 0.000 2.242 256 Y HA 0.045 4.596 4.550 0.001 0.000 0.291 256 Y C 2.386 178.199 175.900 -0.145 0.000 1.137 256 Y CA 1.529 59.330 58.100 -0.498 0.000 1.181 256 Y CB -0.368 37.646 38.460 -0.742 0.000 0.989 256 Y HN 0.329 nan 8.280 nan 0.000 0.527 257 M N 0.097 119.685 119.600 -0.019 0.000 2.159 257 M HA -0.087 4.393 4.480 0.001 0.000 0.263 257 M C 2.210 178.478 176.300 -0.054 0.000 1.063 257 M CA 1.996 57.261 55.300 -0.058 0.000 1.110 257 M CB -0.674 31.861 32.600 -0.108 0.000 1.374 257 M HN 0.231 nan 8.290 nan 0.000 0.411 258 A N -1.329 121.478 122.820 -0.023 0.000 1.902 258 A HA -0.231 4.089 4.320 0.001 0.000 0.217 258 A C 2.078 179.627 177.584 -0.060 0.000 1.181 258 A CA 2.191 54.222 52.037 -0.011 0.000 0.623 258 A CB -1.250 17.770 19.000 0.032 0.000 0.818 258 A HN 0.742 nan 8.150 nan 0.000 0.443 259 H N 0.597 119.551 119.070 -0.193 0.000 2.293 259 H HA -0.093 4.464 4.556 0.001 0.000 0.300 259 H C 1.750 176.910 175.328 -0.279 0.000 1.082 259 H CA 2.055 57.955 56.048 -0.246 0.000 1.308 259 H CB -0.325 29.219 29.762 -0.364 0.000 1.375 259 H HN 0.417 nan 8.280 nan 0.000 0.495 260 L N -0.604 120.377 121.223 -0.404 0.000 2.478 260 L HA 0.139 4.480 4.340 0.001 0.000 0.223 260 L C 1.782 178.364 176.870 -0.479 0.000 1.140 260 L CA 1.635 56.257 54.840 -0.363 0.000 0.842 260 L CB -0.846 41.151 42.059 -0.103 0.000 0.953 260 L HN 0.389 nan 8.230 nan 0.000 0.452 261 T N -4.887 109.395 114.554 -0.453 0.000 3.105 261 T HA 0.248 4.598 4.350 0.001 0.000 0.253 261 T C 0.551 175.008 174.700 -0.405 0.000 1.047 261 T CA 0.054 61.777 62.100 -0.628 0.000 0.944 261 T CB -0.770 67.865 68.868 -0.388 0.000 1.016 261 T HN 0.375 nan 8.240 nan 0.000 0.544 262 N N 2.160 120.660 118.700 -0.333 0.000 2.721 262 N HA -0.203 4.537 4.740 0.001 0.000 0.249 262 N C 0.278 175.727 175.510 -0.101 0.000 1.072 262 N CA 0.952 53.875 53.050 -0.212 0.000 0.710 262 N CB -1.902 36.464 38.487 -0.202 0.000 0.993 262 N HN 0.586 nan 8.380 nan 0.000 0.547 263 N N -3.298 115.360 118.700 -0.070 0.000 2.878 263 N HA -0.281 4.460 4.740 0.001 0.000 0.247 263 N C 0.607 176.151 175.510 0.058 0.000 1.021 263 N CA 1.213 54.263 53.050 0.000 0.000 0.873 263 N CB -1.474 37.017 38.487 0.008 0.000 1.128 263 N HN 0.594 nan 8.380 nan 0.000 0.571 264 Y N 0.233 120.475 120.300 -0.097 0.000 2.181 264 Y HA -0.001 4.550 4.550 0.001 0.000 0.288 264 Y C 0.075 176.074 175.900 0.164 0.000 1.146 264 Y CA 1.639 59.709 58.100 -0.051 0.000 1.164 264 Y CB 0.030 38.367 38.460 -0.204 0.000 0.982 264 Y HN 0.162 nan 8.280 nan 0.000 0.515 265 Y N 2.828 123.070 120.300 -0.097 0.000 2.593 265 Y HA 0.343 4.893 4.550 0.001 0.000 0.331 265 Y C 0.053 175.906 175.900 -0.079 0.000 0.986 265 Y CA -1.865 56.154 58.100 -0.136 0.000 1.262 265 Y CB 0.009 38.441 38.460 -0.048 0.000 1.098 265 Y HN -0.034 nan 8.280 nan 0.000 0.506 266 K N 1.589 122.029 120.400 0.067 0.000 2.258 266 K HA 0.520 4.840 4.320 0.001 0.000 0.264 266 K C 0.128 176.736 176.600 0.013 0.000 1.007 266 K CA -0.458 55.849 56.287 0.033 0.000 0.941 266 K CB 0.839 33.348 32.500 0.015 0.000 0.966 266 K HN 0.644 nan 8.250 nan 0.000 0.480 267 A N 4.466 127.304 122.820 0.030 0.000 2.376 267 A HA 0.224 4.545 4.320 0.001 0.000 0.298 267 A C -2.082 175.532 177.584 0.049 0.000 1.271 267 A CA -1.447 50.607 52.037 0.029 0.000 0.926 267 A CB -0.437 18.611 19.000 0.081 0.000 1.141 267 A HN 0.403 nan 8.150 nan 0.000 0.539 268 P HA 0.151 nan 4.420 nan 0.000 0.271 268 P C -0.378 177.084 177.300 0.271 0.000 1.216 268 P CA 0.215 63.372 63.100 0.096 0.000 0.771 268 P CB 0.642 32.364 31.700 0.037 0.000 0.864 269 I N 5.151 125.852 120.570 0.219 0.000 2.471 269 I HA 0.160 4.331 4.170 0.001 0.000 0.286 269 I C 1.176 177.501 176.117 0.347 0.000 1.079 269 I CA 0.062 61.501 61.300 0.231 0.000 1.398 269 I CB 0.084 38.174 38.000 0.150 0.000 1.403 269 I HN 0.532 nan 8.210 nan 0.000 0.530 270 H N 6.339 125.522 119.070 0.188 0.000 2.990 270 H HA 0.764 5.321 4.556 0.001 0.000 0.343 270 H C -1.332 174.167 175.328 0.285 0.000 1.270 270 H CA -1.277 54.928 56.048 0.261 0.000 1.118 270 H CB 1.685 31.602 29.762 0.259 0.000 1.861 270 H HN 0.667 nan 8.280 nan 0.000 0.544 271 R N 0.066 120.785 120.500 0.365 0.000 2.781 271 R HA 0.656 4.997 4.340 0.001 0.000 0.269 271 R C -1.919 174.546 176.300 0.276 0.000 1.025 271 R CA -1.085 55.207 56.100 0.321 0.000 0.914 271 R CB 1.672 32.075 30.300 0.173 0.000 1.236 271 R HN 0.260 nan 8.270 nan 0.000 0.465 272 V N 2.044 122.116 119.914 0.263 0.000 2.350 272 V HA 0.317 4.437 4.120 0.001 0.000 0.285 272 V C -0.051 176.095 176.094 0.086 0.000 1.014 272 V CA -0.891 61.506 62.300 0.162 0.000 0.831 272 V CB 1.364 33.300 31.823 0.188 0.000 1.000 272 V HN 0.609 nan 8.190 nan 0.000 0.433 273 K N 3.057 123.469 120.400 0.020 0.000 2.355 273 K HA 0.071 4.392 4.320 0.001 0.000 0.270 273 K C -0.267 176.342 176.600 0.016 0.000 1.003 273 K CA -0.312 55.987 56.287 0.019 0.000 0.957 273 K CB 0.975 33.460 32.500 -0.024 0.000 0.939 273 K HN 0.699 nan 8.250 nan 0.000 0.482 274 W N 3.791 125.032 121.300 -0.098 0.000 2.303 274 W HA 0.230 4.891 4.660 0.002 0.000 0.318 274 W C -1.151 175.264 176.519 -0.172 0.000 1.362 274 W CA -0.205 57.050 57.345 -0.150 0.000 1.234 274 W CB 0.424 29.781 29.460 -0.171 0.000 1.248 274 W HN 0.107 nan 8.180 nan 0.000 0.546 275 V N 7.171 126.508 119.914 -0.962 0.000 2.686 275 V HA 0.122 4.242 4.120 0.001 0.000 0.306 275 V C -0.295 175.183 176.094 -1.026 0.000 1.065 275 V CA -1.210 60.494 62.300 -0.993 0.000 0.894 275 V CB 1.711 33.253 31.823 -0.468 0.000 1.004 275 V HN 0.515 nan 8.190 nan 0.000 0.424 276 N N 3.472 121.560 118.700 -1.021 0.000 2.807 276 N HA 0.576 5.316 4.740 0.001 0.000 0.259 276 N C -0.449 175.083 175.510 0.036 0.000 1.149 276 N CA 0.226 53.048 53.050 -0.379 0.000 1.042 276 N CB 0.604 38.974 38.487 -0.195 0.000 1.367 276 N HN 0.980 nan 8.380 nan 0.000 0.516 277 A N 1.682 124.546 122.820 0.074 0.000 2.517 277 A HA 0.390 4.711 4.320 0.001 0.000 0.297 277 A C -0.795 176.883 177.584 0.158 0.000 1.050 277 A CA -0.787 51.315 52.037 0.108 0.000 0.694 277 A CB 1.024 20.004 19.000 -0.032 0.000 1.277 277 A HN 0.411 nan 8.150 nan 0.000 0.400 278 E N 1.658 121.955 120.200 0.162 0.000 2.217 278 E HA 0.461 4.811 4.350 0.001 0.000 0.279 278 E C 0.238 176.898 176.600 0.101 0.000 1.068 278 E CA 0.312 56.800 56.400 0.147 0.000 0.882 278 E CB 0.102 29.873 29.700 0.118 0.000 1.039 278 E HN 0.628 nan 8.360 nan 0.000 0.418 279 R N 2.394 122.972 120.500 0.130 0.000 2.766 279 R HA 0.472 4.812 4.340 0.001 0.000 0.270 279 R C -0.964 175.439 176.300 0.172 0.000 1.035 279 R CA -1.050 55.119 56.100 0.115 0.000 0.911 279 R CB 1.037 31.374 30.300 0.061 0.000 1.243 279 R HN 0.385 nan 8.270 nan 0.000 0.460 280 Q N 0.490 120.386 119.800 0.160 0.000 2.365 280 Q HA 0.455 4.796 4.340 0.001 0.000 0.269 280 Q C -1.338 174.769 176.000 0.179 0.000 1.061 280 Q CA -0.972 54.958 55.803 0.211 0.000 0.816 280 Q CB 2.617 31.499 28.738 0.240 0.000 1.325 280 Q HN 0.564 nan 8.270 nan 0.000 0.446 281 S N 2.877 118.711 115.700 0.223 0.000 2.707 281 S HA 0.526 4.996 4.470 0.001 0.000 0.303 281 S C -1.159 173.542 174.600 0.168 0.000 1.132 281 S CA -0.551 57.755 58.200 0.178 0.000 1.046 281 S CB 0.293 63.644 63.200 0.250 0.000 1.004 281 S HN 0.547 nan 8.310 nan 0.000 0.483 282 L N 6.791 128.114 121.223 0.166 0.000 2.495 282 L HA 0.440 4.780 4.340 0.001 0.000 0.248 282 L C -2.376 174.578 176.870 0.140 0.000 1.229 282 L CA -1.738 53.212 54.840 0.183 0.000 0.942 282 L CB 1.252 43.456 42.059 0.243 0.000 1.242 282 L HN 0.419 nan 8.230 nan 0.000 0.484 283 P HA 0.114 nan 4.420 nan 0.000 0.278 283 P C -1.045 176.110 177.300 -0.241 0.000 1.238 283 P CA -0.197 62.752 63.100 -0.252 0.000 0.794 283 P CB 1.304 32.582 31.700 -0.703 0.000 0.955 284 F N 3.316 123.023 119.950 -0.406 0.000 2.402 284 F HA 0.456 4.985 4.527 0.003 0.000 0.355 284 F C -1.110 174.421 175.800 -0.447 0.000 1.123 284 F CA -1.349 56.423 58.000 -0.379 0.000 1.021 284 F CB 0.433 39.268 39.000 -0.275 0.000 1.160 284 F HN 0.046 nan 8.300 nan 0.000 0.451 285 F N 6.091 125.776 119.950 -0.442 0.000 2.390 285 F HA 0.337 4.865 4.527 0.002 0.000 0.361 285 F C 0.038 175.448 175.800 -0.651 0.000 1.124 285 F CA -0.846 56.923 58.000 -0.384 0.000 1.149 285 F CB 0.809 39.690 39.000 -0.199 0.000 1.160 285 F HN 0.061 nan 8.300 nan 0.000 0.501 286 V N 5.288 124.962 119.914 -0.401 0.000 2.381 286 V HA 0.122 4.242 4.120 0.001 0.000 0.257 286 V C -0.049 175.853 176.094 -0.320 0.000 1.057 286 V CA -0.260 61.738 62.300 -0.504 0.000 1.013 286 V CB -0.592 30.892 31.823 -0.566 0.000 1.069 286 V HN 0.599 nan 8.190 nan 0.000 0.484 287 N N 4.532 123.086 118.700 -0.245 0.000 2.370 287 N HA 0.622 5.362 4.740 0.001 0.000 0.303 287 N C -0.196 175.059 175.510 -0.424 0.000 1.103 287 N CA -0.619 52.210 53.050 -0.368 0.000 0.848 287 N CB 2.459 40.934 38.487 -0.021 0.000 1.235 287 N HN 0.350 nan 8.380 nan 0.000 0.496 288 L N -0.107 120.467 121.223 -1.083 0.000 2.855 288 L HA 0.523 4.863 4.340 0.001 0.000 0.204 288 L C 1.587 178.384 176.870 -0.122 0.000 1.206 288 L CA -0.863 53.711 54.840 -0.443 0.000 0.942 288 L CB -0.031 41.708 42.059 -0.533 0.000 1.832 288 L HN 0.450 nan 8.230 nan 0.000 0.522 289 G N -1.990 106.862 108.800 0.086 0.000 2.537 289 G HA2 0.085 4.046 3.960 0.001 0.000 0.273 289 G HA3 0.085 4.046 3.960 0.001 0.000 0.273 289 G C -0.001 175.069 174.900 0.283 0.000 1.189 289 G CA -0.167 45.079 45.100 0.244 0.000 0.881 289 G HN 0.569 nan 8.290 nan 0.000 0.535 290 Y N -0.284 120.168 120.300 0.252 0.000 2.224 290 Y HA -0.112 4.438 4.550 0.001 0.000 0.289 290 Y C 1.859 177.877 175.900 0.197 0.000 1.146 290 Y CA 2.190 60.437 58.100 0.245 0.000 1.182 290 Y CB 0.462 39.126 38.460 0.340 0.000 0.983 290 Y HN 0.406 nan 8.280 nan 0.000 0.524 291 D N -0.788 119.783 120.400 0.285 0.000 2.340 291 D HA 0.089 4.730 4.640 0.001 0.000 0.217 291 D C 0.071 176.447 176.300 0.128 0.000 1.081 291 D CA 0.216 54.321 54.000 0.174 0.000 0.842 291 D CB 0.069 40.994 40.800 0.209 0.000 0.934 291 D HN 0.031 nan 8.370 nan 0.000 0.511 292 S N 0.219 115.995 115.700 0.128 0.000 2.537 292 S HA 0.225 4.696 4.470 0.001 0.000 0.286 292 S C 0.190 174.794 174.600 0.006 0.000 1.299 292 S CA -0.231 57.999 58.200 0.049 0.000 1.067 292 S CB 1.373 64.576 63.200 0.005 0.000 0.864 292 S HN -0.088 nan 8.310 nan 0.000 0.494 293 V N 5.345 125.224 119.914 -0.058 0.000 2.482 293 V HA 0.412 4.533 4.120 0.001 0.000 0.295 293 V C -0.267 175.774 176.094 -0.089 0.000 1.026 293 V CA -0.541 61.772 62.300 0.022 0.000 0.856 293 V CB 1.379 33.238 31.823 0.060 0.000 1.001 293 V HN 0.767 nan 8.190 nan 0.000 0.424 294 I N 3.394 123.970 120.570 0.010 0.000 2.336 294 I HA 0.349 4.519 4.170 0.001 0.000 0.292 294 I C -0.206 175.965 176.117 0.090 0.000 0.991 294 I CA -0.519 60.768 61.300 -0.021 0.000 1.227 294 I CB 1.531 39.565 38.000 0.057 0.000 1.366 294 I HN 0.529 nan 8.210 nan 0.000 0.466 295 D N 8.610 129.077 120.400 0.111 0.000 2.371 295 D HA 0.172 4.813 4.640 0.001 0.000 0.256 295 D C -2.203 174.225 176.300 0.214 0.000 1.193 295 D CA -0.919 53.161 54.000 0.134 0.000 0.881 295 D CB 0.887 41.758 40.800 0.118 0.000 1.143 295 D HN 0.157 nan 8.370 nan 0.000 0.473 296 P HA 0.128 nan 4.420 nan 0.000 0.269 296 P C -0.531 176.855 177.300 0.142 0.000 1.215 296 P CA -0.055 63.044 63.100 -0.002 0.000 0.780 296 P CB 0.389 31.928 31.700 -0.268 0.000 0.898 297 F N -1.207 118.688 119.950 -0.092 0.000 2.754 297 F HA 0.720 5.247 4.527 0.000 0.000 0.320 297 F C -1.494 174.227 175.800 -0.130 0.000 1.156 297 F CA -1.137 56.803 58.000 -0.102 0.000 0.950 297 F CB 1.187 40.124 39.000 -0.105 0.000 1.388 297 F HN 0.047 nan 8.300 nan 0.000 0.485 298 D N 1.018 121.367 120.400 -0.086 0.000 2.402 298 D HA 0.403 5.043 4.640 0.001 0.000 0.252 298 D C -2.402 173.802 176.300 -0.161 0.000 1.294 298 D CA -2.001 51.870 54.000 -0.215 0.000 0.948 298 D CB 2.205 42.919 40.800 -0.145 0.000 1.202 298 D HN 0.226 nan 8.370 nan 0.000 0.561 299 P HA 0.101 nan 4.420 nan 0.000 0.239 299 P C 0.815 177.830 177.300 -0.476 0.000 1.184 299 P CA 0.435 63.299 63.100 -0.393 0.000 0.760 299 P CB 0.303 31.601 31.700 -0.671 0.000 0.884 300 R N -0.923 119.345 120.500 -0.386 0.000 2.290 300 R HA 0.129 4.469 4.340 0.001 0.000 0.197 300 R C 0.370 176.596 176.300 -0.124 0.000 0.913 300 R CA 0.202 56.166 56.100 -0.226 0.000 1.040 300 R CB 0.308 30.527 30.300 -0.134 0.000 0.992 300 R HN 0.185 nan 8.270 nan 0.000 0.500 301 E N 0.539 120.671 120.200 -0.114 0.000 2.191 301 E HA 0.153 4.503 4.350 0.001 0.000 0.278 301 E C -1.915 174.647 176.600 -0.062 0.000 0.972 301 E CA -2.262 54.095 56.400 -0.071 0.000 0.804 301 E CB 1.437 31.103 29.700 -0.058 0.000 1.110 301 E HN -0.180 nan 8.360 nan 0.000 0.394 302 P HA -0.205 nan 4.420 nan 0.000 0.218 302 P C 0.734 178.009 177.300 -0.041 0.000 1.154 302 P CA 1.523 64.597 63.100 -0.043 0.000 0.872 302 P CB 0.279 31.960 31.700 -0.033 0.000 0.790 303 N N -2.240 116.439 118.700 -0.035 0.000 2.236 303 N HA 0.112 4.852 4.740 0.001 0.000 0.196 303 N C 1.189 176.683 175.510 -0.026 0.000 1.114 303 N CA 0.674 53.706 53.050 -0.030 0.000 0.859 303 N CB -0.793 37.680 38.487 -0.023 0.000 0.982 303 N HN 0.177 nan 8.380 nan 0.000 0.493 304 G N 0.096 108.882 108.800 -0.024 0.000 2.168 304 G HA2 -0.346 3.615 3.960 0.001 0.000 0.263 304 G HA3 -0.346 3.615 3.960 0.001 0.000 0.263 304 G C -0.221 174.701 174.900 0.038 0.000 0.977 304 G CA 0.495 45.601 45.100 0.010 0.000 0.659 304 G HN 0.493 nan 8.290 nan 0.000 0.533 305 K N 0.337 120.741 120.400 0.006 0.000 2.185 305 K HA 0.558 4.879 4.320 0.001 0.000 0.271 305 K C 0.127 176.720 176.600 -0.012 0.000 1.013 305 K CA 0.085 56.376 56.287 0.007 0.000 0.943 305 K CB 1.440 33.939 32.500 -0.003 0.000 0.998 305 K HN 0.134 nan 8.250 nan 0.000 0.468 306 S N 0.534 116.225 115.700 -0.015 0.000 2.566 306 S HA 0.208 4.679 4.470 0.001 0.000 0.298 306 S C -0.545 174.031 174.600 -0.040 0.000 1.083 306 S CA -0.759 57.411 58.200 -0.050 0.000 0.978 306 S CB 1.055 64.203 63.200 -0.086 0.000 1.073 306 S HN 0.489 nan 8.310 nan 0.000 0.491 307 D N 1.949 122.321 120.400 -0.046 0.000 2.388 307 D HA 0.240 4.880 4.640 0.001 0.000 0.221 307 D C 0.160 176.446 176.300 -0.024 0.000 1.133 307 D CA 0.163 54.147 54.000 -0.026 0.000 0.831 307 D CB 0.285 41.074 40.800 -0.019 0.000 0.962 307 D HN 0.346 nan 8.370 nan 0.000 0.502 308 R N 0.598 121.064 120.500 -0.055 0.000 2.573 308 R HA 0.340 4.680 4.340 0.001 0.000 0.272 308 R C 0.268 176.563 176.300 -0.007 0.000 1.009 308 R CA -0.646 55.429 56.100 -0.042 0.000 1.059 308 R CB 1.528 31.696 30.300 -0.219 0.000 1.112 308 R HN -0.108 nan 8.270 nan 0.000 0.517 309 E N 1.957 122.208 120.200 0.084 0.000 2.242 309 E HA 0.285 4.635 4.350 0.001 0.000 0.275 309 E C -2.281 174.420 176.600 0.168 0.000 1.002 309 E CA -2.305 54.151 56.400 0.093 0.000 0.841 309 E CB 1.024 30.773 29.700 0.082 0.000 1.109 309 E HN 0.279 nan 8.360 nan 0.000 0.394 310 P HA 0.052 nan 4.420 nan 0.000 0.266 310 P C -0.676 176.713 177.300 0.148 0.000 1.195 310 P CA -0.183 62.999 63.100 0.137 0.000 0.768 310 P CB 0.346 32.100 31.700 0.089 0.000 0.838 311 L N 2.728 124.053 121.223 0.169 0.000 2.406 311 L HA 0.441 4.782 4.340 0.001 0.000 0.272 311 L C -0.158 176.825 176.870 0.189 0.000 0.980 311 L CA -0.511 54.397 54.840 0.113 0.000 0.831 311 L CB 1.530 43.570 42.059 -0.032 0.000 1.253 311 L HN 0.400 nan 8.230 nan 0.000 0.406 312 S N 3.326 119.081 115.700 0.092 0.000 2.564 312 S HA 0.090 4.561 4.470 0.001 0.000 0.278 312 S C 0.982 175.582 174.600 -0.000 0.000 1.333 312 S CA -0.001 58.231 58.200 0.053 0.000 1.048 312 S CB 0.354 63.537 63.200 -0.028 0.000 0.900 312 S HN 0.674 nan 8.310 nan 0.000 0.505 313 Y N 3.423 123.637 120.300 -0.143 0.000 2.242 313 Y HA 0.070 4.621 4.550 0.001 0.000 0.291 313 Y C 2.339 178.134 175.900 -0.175 0.000 1.137 313 Y CA 2.018 59.953 58.100 -0.275 0.000 1.181 313 Y CB -0.898 37.334 38.460 -0.381 0.000 0.989 313 Y HN 0.899 nan 8.280 nan 0.000 0.527 314 G N -0.435 108.220 108.800 -0.242 0.000 2.418 314 G HA2 -0.284 3.676 3.960 0.001 0.000 0.217 314 G HA3 -0.284 3.676 3.960 0.001 0.000 0.217 314 G C 1.330 175.988 174.900 -0.404 0.000 1.158 314 G CA 1.229 45.987 45.100 -0.570 0.000 0.771 314 G HN 0.324 nan 8.290 nan 0.000 0.545 315 D N -0.549 119.642 120.400 -0.349 0.000 2.092 315 D HA -0.153 4.487 4.640 0.001 0.000 0.193 315 D C 1.972 178.185 176.300 -0.145 0.000 0.994 315 D CA 1.058 54.954 54.000 -0.175 0.000 0.828 315 D CB -0.516 40.221 40.800 -0.106 0.000 0.963 315 D HN 0.362 nan 8.370 nan 0.000 0.450 316 Y N 0.938 121.069 120.300 -0.281 0.000 2.114 316 Y HA -0.246 4.304 4.550 0.000 0.000 0.282 316 Y C 2.114 177.819 175.900 -0.324 0.000 1.165 316 Y CA 1.424 59.337 58.100 -0.311 0.000 1.148 316 Y CB -0.496 37.718 38.460 -0.410 0.000 0.972 316 Y HN 0.015 nan 8.280 nan 0.000 0.504 317 L N 0.661 121.600 121.223 -0.474 0.000 2.023 317 L HA -0.141 4.200 4.340 0.001 0.000 0.205 317 L C 2.607 179.308 176.870 -0.283 0.000 1.073 317 L CA 2.244 56.831 54.840 -0.422 0.000 0.745 317 L CB -1.233 40.764 42.059 -0.103 0.000 0.900 317 L HN 0.456 nan 8.230 nan 0.000 0.435 318 Q N -0.672 119.034 119.800 -0.156 0.000 2.061 318 Q HA -0.236 4.104 4.340 0.001 0.000 0.204 318 Q C 1.824 177.746 176.000 -0.130 0.000 0.984 318 Q CA 2.065 57.817 55.803 -0.085 0.000 0.846 318 Q CB -0.070 28.671 28.738 0.005 0.000 0.902 318 Q HN 0.602 nan 8.270 nan 0.000 0.421 319 N N -0.465 118.134 118.700 -0.168 0.000 2.216 319 N HA -0.075 4.665 4.740 0.001 0.000 0.183 319 N C 1.687 177.066 175.510 -0.217 0.000 1.017 319 N CA 1.187 54.141 53.050 -0.161 0.000 0.861 319 N CB -0.447 37.959 38.487 -0.136 0.000 0.986 319 N HN 0.371 nan 8.380 nan 0.000 0.428 320 G N 1.637 110.222 108.800 -0.359 0.000 2.418 320 G HA2 -0.139 3.821 3.960 0.001 0.000 0.217 320 G HA3 -0.139 3.821 3.960 0.001 0.000 0.217 320 G C 1.676 176.413 174.900 -0.272 0.000 1.158 320 G CA 0.283 45.142 45.100 -0.401 0.000 0.771 320 G HN 0.195 nan 8.290 nan 0.000 0.545 321 L N 0.187 121.262 121.223 -0.246 0.000 2.093 321 L HA -0.049 4.291 4.340 0.001 0.000 0.208 321 L C 2.969 179.768 176.870 -0.119 0.000 1.085 321 L CA 0.353 55.089 54.840 -0.173 0.000 0.755 321 L CB -0.463 41.509 42.059 -0.144 0.000 0.904 321 L HN 0.084 nan 8.230 nan 0.000 0.435 322 V N -0.773 119.074 119.914 -0.112 0.000 2.343 322 V HA -0.255 3.865 4.120 0.001 0.000 0.247 322 V C 2.578 178.619 176.094 -0.089 0.000 1.051 322 V CA 1.989 64.238 62.300 -0.086 0.000 1.036 322 V CB -0.280 31.498 31.823 -0.075 0.000 0.654 322 V HN 0.374 nan 8.190 nan 0.000 0.451 323 S N -0.015 115.621 115.700 -0.106 0.000 2.382 323 S HA -0.162 4.309 4.470 0.001 0.000 0.228 323 S C 1.855 176.391 174.600 -0.106 0.000 1.027 323 S CA 1.540 59.679 58.200 -0.101 0.000 0.991 323 S CB -0.372 62.763 63.200 -0.108 0.000 0.823 323 S HN 0.431 nan 8.310 nan 0.000 0.469 324 L N 1.765 122.924 121.223 -0.107 0.000 2.093 324 L HA 0.076 4.417 4.340 0.001 0.000 0.208 324 L C 1.846 178.675 176.870 -0.068 0.000 1.085 324 L CA 1.442 56.227 54.840 -0.091 0.000 0.755 324 L CB -0.533 41.482 42.059 -0.074 0.000 0.904 324 L HN 0.267 nan 8.230 nan 0.000 0.435 325 I N -0.271 120.268 120.570 -0.053 0.000 2.226 325 I HA -0.298 3.872 4.170 0.001 0.000 0.245 325 I C 2.031 178.111 176.117 -0.062 0.000 1.100 325 I CA 1.089 62.369 61.300 -0.033 0.000 1.374 325 I CB -0.501 37.480 38.000 -0.032 0.000 1.057 325 I HN 0.348 nan 8.210 nan 0.000 0.413 326 N N 0.805 119.460 118.700 -0.076 0.000 2.166 326 N HA -0.209 4.532 4.740 0.001 0.000 0.186 326 N C 1.771 177.217 175.510 -0.107 0.000 1.019 326 N CA 1.203 54.205 53.050 -0.081 0.000 0.856 326 N CB -0.276 38.167 38.487 -0.074 0.000 0.993 326 N HN 0.372 nan 8.380 nan 0.000 0.426 327 K N 0.307 120.621 120.400 -0.143 0.000 2.044 327 K HA 0.034 4.354 4.320 0.001 0.000 0.204 327 K C 0.330 176.770 176.600 -0.266 0.000 1.049 327 K CA 1.052 57.212 56.287 -0.213 0.000 0.945 327 K CB 0.179 32.512 32.500 -0.278 0.000 0.724 327 K HN 0.034 nan 8.250 nan 0.000 0.440 328 N N -0.587 117.947 118.700 -0.275 0.000 2.177 328 N HA 0.166 4.907 4.740 0.001 0.000 0.218 328 N C -0.767 174.623 175.510 -0.200 0.000 1.182 328 N CA 0.700 53.511 53.050 -0.398 0.000 0.882 328 N CB 1.632 39.632 38.487 -0.811 0.000 1.052 328 N HN 0.396 nan 8.380 nan 0.000 0.519 329 G N 1.006 109.756 108.800 -0.083 0.000 2.692 329 G HA2 -0.178 3.783 3.960 0.001 0.000 0.686 329 G HA3 -0.178 3.783 3.960 0.001 0.000 0.686 329 G C -0.732 174.205 174.900 0.062 0.000 1.243 329 G CA -0.909 44.186 45.100 -0.008 0.000 0.782 329 G HN 0.249 nan 8.290 nan 0.000 0.625 330 Q N 0.457 120.281 119.800 0.038 0.000 2.289 330 Q HA 0.521 4.861 4.340 0.001 0.000 0.273 330 Q C 1.293 177.388 176.000 0.158 0.000 1.029 330 Q CA 0.909 56.746 55.803 0.056 0.000 0.896 330 Q CB 0.366 29.072 28.738 -0.053 0.000 1.182 330 Q HN 1.329 nan 8.270 nan 0.000 0.385 331 T N 0.000 114.694 114.554 0.233 0.000 3.816 331 T HA 0.000 4.350 4.350 0.001 0.000 0.228 331 T CA 0.000 62.259 62.100 0.264 0.000 1.349 331 T CB 0.000 68.949 68.868 0.134 0.000 0.612 331 T HN 0.000 nan 8.240 nan 0.000 0.658