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 1ylu_1_A DATA FIRST_RESID 2 DATA SEQUENCE DIISVALKRH STKAFDASKK LTPEQAEQIK TLLQYSPSST NSQPWHFIVA DATA SEQUENCE STEEGKARVA KSAAGNYVFN ERKMLDASHV VVFCAKTAMD DVWLKLVVDQ DATA SEQUENCE EDADGRFATP EAKAANDKGR KFFADMHRKD LHDDAEWMAK QVYLNVGNFL DATA SEQUENCE LGVAALGLDA VPIEGFDAAI LDAEFGLKEK GYTSLVVVPV GHHSVEDFNA DATA SEQUENCE TLPKSRLPQN ITLTEV 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.293 176.300 -0.011 0.000 2.045 2 D CA 0.000 53.994 54.000 -0.010 0.000 0.868 2 D CB 0.000 40.795 40.800 -0.008 0.000 0.688 3 I N 4.242 124.805 120.570 -0.012 0.000 2.493 3 I HA -0.101 4.069 4.170 -0.000 0.000 0.254 3 I C 1.713 177.824 176.117 -0.011 0.000 1.160 3 I CA 0.863 62.155 61.300 -0.013 0.000 1.445 3 I CB 0.037 38.029 38.000 -0.013 0.000 1.086 3 I HN 0.544 nan 8.210 nan 0.000 0.433 4 I N -0.327 120.238 120.570 -0.007 0.000 2.202 4 I HA -0.209 3.961 4.170 -0.000 0.000 0.242 4 I C 2.544 178.657 176.117 -0.006 0.000 1.091 4 I CA 1.134 62.431 61.300 -0.005 0.000 1.368 4 I CB -1.609 36.390 38.000 -0.003 0.000 1.058 4 I HN 0.145 nan 8.210 nan 0.000 0.410 5 S N 0.839 116.535 115.700 -0.007 0.000 2.374 5 S HA -0.145 4.325 4.470 -0.000 0.000 0.227 5 S C 2.276 176.872 174.600 -0.008 0.000 1.037 5 S CA 1.342 59.538 58.200 -0.007 0.000 1.024 5 S CB -0.392 62.804 63.200 -0.007 0.000 0.861 5 S HN 0.256 nan 8.310 nan 0.000 0.456 6 V N 1.902 121.809 119.914 -0.012 0.000 2.287 6 V HA -0.232 3.888 4.120 -0.000 0.000 0.248 6 V C 2.632 178.717 176.094 -0.016 0.000 1.053 6 V CA 1.763 64.053 62.300 -0.016 0.000 1.027 6 V CB -1.256 30.552 31.823 -0.024 0.000 0.646 6 V HN 0.557 nan 8.190 nan 0.000 0.447 7 A N -0.312 122.500 122.820 -0.015 0.000 1.902 7 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 7 A C 2.177 179.756 177.584 -0.008 0.000 1.181 7 A CA 1.817 53.846 52.037 -0.012 0.000 0.623 7 A CB -0.507 18.488 19.000 -0.008 0.000 0.818 7 A HN 0.527 nan 8.150 nan 0.000 0.443 8 L N -1.692 119.527 121.223 -0.006 0.000 2.313 8 L HA -0.032 4.308 4.340 -0.000 0.000 0.214 8 L C 2.226 179.093 176.870 -0.005 0.000 1.119 8 L CA 1.125 55.962 54.840 -0.005 0.000 0.809 8 L CB -0.183 41.872 42.059 -0.006 0.000 0.933 8 L HN 0.304 nan 8.230 nan 0.000 0.449 9 K N 0.013 120.411 120.400 -0.003 0.000 2.354 9 K HA 0.063 4.383 4.320 -0.000 0.000 0.194 9 K C 0.635 177.250 176.600 0.025 0.000 1.045 9 K CA -0.234 56.053 56.287 0.000 0.000 1.026 9 K CB 0.393 32.893 32.500 0.000 0.000 0.866 9 K HN 0.276 nan 8.250 nan 0.000 0.530 10 R N 1.530 122.041 120.500 0.018 0.000 2.679 10 R HA 0.132 4.472 4.340 -0.000 0.000 0.269 10 R C -0.087 176.251 176.300 0.063 0.000 1.076 10 R CA -0.274 55.837 56.100 0.019 0.000 1.160 10 R CB 0.249 30.527 30.300 -0.036 0.000 1.054 10 R HN 0.053 nan 8.270 nan 0.000 0.507 11 H N -1.683 117.321 119.070 -0.109 0.000 3.014 11 H HA 0.244 4.800 4.556 -0.000 0.000 0.337 11 H C -1.543 173.706 175.328 -0.131 0.000 1.320 11 H CA -1.002 54.969 56.048 -0.128 0.000 1.128 11 H CB 1.258 30.911 29.762 -0.181 0.000 1.862 11 H HN 0.576 nan 8.280 nan 0.000 0.536 12 S N 1.666 117.257 115.700 -0.181 0.000 2.414 12 S HA 0.127 4.597 4.470 -0.000 0.000 0.290 12 S C -0.058 174.364 174.600 -0.296 0.000 1.160 12 S CA -0.150 57.924 58.200 -0.210 0.000 1.069 12 S CB -0.140 63.024 63.200 -0.060 0.000 1.012 12 S HN 0.505 nan 8.310 nan 0.000 0.510 13 T N 5.105 119.365 114.554 -0.490 0.000 2.853 13 T HA 0.093 4.443 4.350 -0.000 0.000 0.298 13 T C 1.180 175.696 174.700 -0.306 0.000 0.978 13 T CA -0.210 61.585 62.100 -0.507 0.000 1.152 13 T CB 0.386 68.734 68.868 -0.866 0.000 0.914 13 T HN 0.407 nan 8.240 nan 0.000 0.539 14 K N 1.300 121.560 120.400 -0.233 0.000 2.353 14 K HA 0.391 4.711 4.320 -0.000 0.000 0.195 14 K C 0.369 176.964 176.600 -0.009 0.000 1.031 14 K CA 0.038 56.284 56.287 -0.069 0.000 1.079 14 K CB 0.925 33.383 32.500 -0.071 0.000 0.857 14 K HN 0.600 nan 8.250 nan 0.000 0.535 15 A N 1.017 123.763 122.820 -0.123 0.000 2.456 15 A HA 0.637 4.957 4.320 -0.000 0.000 0.288 15 A C -1.367 176.149 177.584 -0.114 0.000 1.042 15 A CA -0.669 51.360 52.037 -0.013 0.000 0.738 15 A CB 0.525 19.559 19.000 0.058 0.000 1.266 15 A HN 0.036 nan 8.150 nan 0.000 0.407 16 F N 1.190 121.190 119.950 0.083 0.000 2.425 16 F HA 0.381 4.908 4.527 -0.000 0.000 0.331 16 F C 0.634 176.473 175.800 0.065 0.000 1.085 16 F CA -0.131 57.916 58.000 0.078 0.000 1.028 16 F CB 1.490 40.523 39.000 0.054 0.000 1.177 16 F HN 0.582 nan 8.300 nan 0.000 0.487 17 D N 2.305 122.855 120.400 0.249 0.000 2.359 17 D HA 0.205 4.845 4.640 -0.000 0.000 0.250 17 D C 0.750 177.150 176.300 0.165 0.000 1.264 17 D CA 0.121 54.215 54.000 0.157 0.000 0.911 17 D CB 1.281 42.140 40.800 0.097 0.000 1.056 17 D HN 0.633 nan 8.370 nan 0.000 0.499 18 A N 2.970 125.865 122.820 0.124 0.000 2.172 18 A HA -0.114 4.206 4.320 -0.000 0.000 0.216 18 A C 2.002 179.623 177.584 0.061 0.000 1.154 18 A CA 1.258 53.346 52.037 0.084 0.000 0.701 18 A CB -0.266 18.771 19.000 0.061 0.000 0.789 18 A HN 0.553 nan 8.150 nan 0.000 0.465 19 S N -0.757 114.979 115.700 0.059 0.000 2.562 19 S HA 0.082 4.552 4.470 -0.000 0.000 0.221 19 S C 0.638 175.268 174.600 0.050 0.000 0.975 19 S CA 0.167 58.392 58.200 0.042 0.000 0.918 19 S CB -0.162 63.054 63.200 0.026 0.000 0.772 19 S HN 0.461 nan 8.310 nan 0.000 0.531 20 K N 2.112 122.565 120.400 0.088 0.000 2.357 20 K HA 0.334 4.654 4.320 -0.000 0.000 0.251 20 K C -0.728 175.986 176.600 0.191 0.000 1.069 20 K CA -0.473 55.890 56.287 0.126 0.000 0.994 20 K CB 0.775 33.361 32.500 0.144 0.000 1.411 20 K HN 0.053 nan 8.250 nan 0.000 0.450 21 K N 2.804 123.284 120.400 0.133 0.000 2.143 21 K HA 0.332 4.652 4.320 -0.000 0.000 0.272 21 K C 0.329 177.025 176.600 0.161 0.000 1.001 21 K CA -0.529 55.839 56.287 0.136 0.000 0.915 21 K CB 1.174 33.730 32.500 0.092 0.000 1.047 21 K HN 0.421 nan 8.250 nan 0.000 0.458 22 L N 2.060 123.376 121.223 0.156 0.000 2.461 22 L HA 0.090 4.430 4.340 -0.000 0.000 0.272 22 L C 1.296 178.209 176.870 0.071 0.000 1.197 22 L CA -0.271 54.606 54.840 0.063 0.000 0.836 22 L CB 0.091 42.067 42.059 -0.139 0.000 1.105 22 L HN 0.711 nan 8.230 nan 0.000 0.477 23 T N -1.055 113.512 114.554 0.022 0.000 2.813 23 T HA 0.162 4.512 4.350 -0.000 0.000 0.297 23 T C -1.821 172.877 174.700 -0.003 0.000 1.036 23 T CA -1.548 60.565 62.100 0.022 0.000 1.044 23 T CB 0.933 69.805 68.868 0.006 0.000 0.993 23 T HN 0.386 nan 8.240 nan 0.000 0.535 24 P HA -0.062 nan 4.420 nan 0.000 0.218 24 P C 1.151 178.435 177.300 -0.027 0.000 1.148 24 P CA 1.013 64.121 63.100 0.014 0.000 0.822 24 P CB 0.042 31.755 31.700 0.023 0.000 0.784 25 E N -0.594 119.590 120.200 -0.028 0.000 2.107 25 E HA -0.151 4.199 4.350 -0.000 0.000 0.191 25 E C 2.182 178.747 176.600 -0.060 0.000 0.982 25 E CA 0.988 57.367 56.400 -0.036 0.000 0.809 25 E CB -0.611 29.074 29.700 -0.025 0.000 0.756 25 E HN 0.368 nan 8.360 nan 0.000 0.459 26 Q N -0.072 119.682 119.800 -0.077 0.000 2.119 26 Q HA -0.064 4.276 4.340 -0.000 0.000 0.201 26 Q C 2.211 178.109 176.000 -0.170 0.000 0.972 26 Q CA 1.202 56.940 55.803 -0.109 0.000 0.847 26 Q CB -0.147 28.527 28.738 -0.106 0.000 0.903 26 Q HN 0.303 nan 8.270 nan 0.000 0.433 27 A N 0.887 123.568 122.820 -0.231 0.000 1.933 27 A HA -0.242 4.078 4.320 -0.000 0.000 0.218 27 A C 1.884 179.384 177.584 -0.140 0.000 1.175 27 A CA 1.620 53.486 52.037 -0.285 0.000 0.628 27 A CB -0.394 18.439 19.000 -0.279 0.000 0.814 27 A HN 0.242 nan 8.150 nan 0.000 0.444 28 E N 0.200 120.345 120.200 -0.093 0.000 2.085 28 E HA -0.225 4.125 4.350 -0.000 0.000 0.194 28 E C 2.176 178.740 176.600 -0.060 0.000 0.994 28 E CA 1.932 58.295 56.400 -0.061 0.000 0.801 28 E CB -0.318 29.357 29.700 -0.043 0.000 0.743 28 E HN 0.753 nan 8.360 nan 0.000 0.453 29 Q N -0.551 119.208 119.800 -0.070 0.000 2.079 29 Q HA -0.131 4.209 4.340 -0.000 0.000 0.200 29 Q C 2.401 178.370 176.000 -0.050 0.000 0.974 29 Q CA 1.631 57.397 55.803 -0.061 0.000 0.840 29 Q CB -0.390 28.304 28.738 -0.072 0.000 0.898 29 Q HN 0.528 nan 8.270 nan 0.000 0.430 30 I N -1.138 119.397 120.570 -0.058 0.000 2.394 30 I HA -0.170 4.000 4.170 -0.000 0.000 0.251 30 I C 1.709 177.829 176.117 0.005 0.000 1.136 30 I CA 1.448 62.772 61.300 0.041 0.000 1.425 30 I CB -0.111 37.932 38.000 0.073 0.000 1.079 30 I HN -0.104 nan 8.210 nan 0.000 0.425 31 K N 0.651 120.993 120.400 -0.097 0.000 2.097 31 K HA -0.071 4.249 4.320 -0.000 0.000 0.205 31 K C 2.078 178.594 176.600 -0.140 0.000 1.050 31 K CA 1.824 58.002 56.287 -0.183 0.000 0.938 31 K CB -0.400 32.018 32.500 -0.136 0.000 0.718 31 K HN 0.408 nan 8.250 nan 0.000 0.442 32 T N 2.077 116.611 114.554 -0.032 0.000 2.708 32 T HA -0.110 4.240 4.350 -0.000 0.000 0.266 32 T C 1.849 176.608 174.700 0.097 0.000 1.037 32 T CA 1.059 63.208 62.100 0.081 0.000 1.146 32 T CB -0.180 68.716 68.868 0.047 0.000 0.865 32 T HN 0.106 nan 8.240 nan 0.000 0.435 33 L N 0.417 121.661 121.223 0.035 0.000 2.042 33 L HA -0.093 4.247 4.340 -0.000 0.000 0.210 33 L C 2.491 179.334 176.870 -0.044 0.000 1.076 33 L CA 1.195 56.074 54.840 0.065 0.000 0.749 33 L CB -0.634 41.512 42.059 0.145 0.000 0.893 33 L HN 0.266 nan 8.230 nan 0.000 0.432 34 L N -0.681 120.362 121.223 -0.299 0.000 2.012 34 L HA -0.280 4.060 4.340 -0.000 0.000 0.210 34 L C 2.717 179.169 176.870 -0.697 0.000 1.073 34 L CA 1.576 55.887 54.840 -0.880 0.000 0.748 34 L CB -0.557 40.532 42.059 -1.617 0.000 0.891 34 L HN 0.390 nan 8.230 nan 0.000 0.431 35 Q N -0.550 119.026 119.800 -0.373 0.000 2.119 35 Q HA -0.200 4.140 4.340 -0.000 0.000 0.201 35 Q C 1.632 177.521 176.000 -0.185 0.000 0.972 35 Q CA 1.614 57.293 55.803 -0.207 0.000 0.847 35 Q CB -0.013 28.596 28.738 -0.216 0.000 0.903 35 Q HN 0.521 nan 8.270 nan 0.000 0.433 36 Y N 0.262 120.562 120.300 -0.001 0.000 2.468 36 Y HA 0.230 4.780 4.550 -0.000 0.000 0.268 36 Y C 0.643 176.594 175.900 0.085 0.000 1.177 36 Y CA -0.258 57.876 58.100 0.057 0.000 1.265 36 Y CB 0.757 39.228 38.460 0.018 0.000 1.103 36 Y HN -0.005 nan 8.280 nan 0.000 0.522 37 S N 2.467 118.255 115.700 0.147 0.000 2.558 37 S HA 0.083 4.553 4.470 -0.000 0.000 0.288 37 S C -2.039 172.749 174.600 0.314 0.000 1.318 37 S CA -1.333 56.967 58.200 0.166 0.000 1.056 37 S CB 0.342 63.549 63.200 0.012 0.000 0.853 37 S HN 0.099 nan 8.310 nan 0.000 0.505 38 P HA 0.374 nan 4.420 nan 0.000 0.275 38 P C -1.128 176.351 177.300 0.297 0.000 1.266 38 P CA -0.450 62.791 63.100 0.235 0.000 0.793 38 P CB 0.759 32.549 31.700 0.151 0.000 1.074 39 S N -2.450 113.343 115.700 0.154 0.000 2.578 39 S HA 0.282 4.752 4.470 -0.000 0.000 0.272 39 S C -0.651 173.927 174.600 -0.036 0.000 1.145 39 S CA -0.876 57.350 58.200 0.042 0.000 0.835 39 S CB 0.497 63.607 63.200 -0.149 0.000 1.104 39 S HN 0.428 nan 8.310 nan 0.000 0.458 40 S N 2.012 117.664 115.700 -0.079 0.000 2.544 40 S HA 0.361 4.831 4.470 -0.000 0.000 0.290 40 S C 1.330 175.914 174.600 -0.026 0.000 1.276 40 S CA 1.182 59.364 58.200 -0.030 0.000 1.075 40 S CB -1.023 62.243 63.200 0.111 0.000 0.849 40 S HN 2.468 nan 8.310 nan 0.000 0.494 41 T N 1.960 116.495 114.554 -0.031 0.000 4.386 41 T HA -0.312 4.038 4.350 -0.000 0.000 0.320 41 T C 0.338 175.051 174.700 0.022 0.000 0.916 41 T CA 1.432 63.542 62.100 0.016 0.000 2.028 41 T CB -2.722 66.218 68.868 0.120 0.000 1.935 41 T HN 1.211 nan 8.240 nan 0.000 0.894 42 N N -0.116 118.576 118.700 -0.013 0.000 2.708 42 N HA -0.249 4.491 4.740 -0.000 0.000 0.249 42 N C 1.109 176.563 175.510 -0.094 0.000 1.097 42 N CA 1.749 54.778 53.050 -0.035 0.000 0.710 42 N CB -1.437 37.052 38.487 0.005 0.000 1.032 42 N HN 1.210 nan 8.380 nan 0.000 0.551 43 S N -0.970 114.645 115.700 -0.143 0.000 2.419 43 S HA -0.173 4.297 4.470 -0.000 0.000 0.233 43 S C 0.746 175.206 174.600 -0.234 0.000 1.016 43 S CA 1.170 59.287 58.200 -0.139 0.000 0.974 43 S CB -0.225 62.827 63.200 -0.248 0.000 0.786 43 S HN 0.538 nan 8.310 nan 0.000 0.492 44 Q N 1.244 120.649 119.800 -0.659 0.000 2.423 44 Q HA -0.113 4.227 4.340 -0.000 0.000 0.332 44 Q C -2.278 173.042 176.000 -1.134 0.000 1.355 44 Q CA 0.500 55.464 55.803 -1.399 0.000 0.947 44 Q CB -1.493 26.892 28.738 -0.589 0.000 1.189 44 Q HN 0.595 nan 8.270 nan 0.000 0.418 45 P HA 0.055 nan 4.420 nan 0.000 0.218 45 P C -1.009 176.110 177.300 -0.302 0.000 1.793 45 P CA 0.261 63.032 63.100 -0.549 0.000 0.941 45 P CB -0.730 30.668 31.700 -0.503 0.000 1.919 46 W N -0.422 120.816 121.300 -0.104 0.000 3.083 46 W HA 0.683 5.344 4.660 0.000 0.000 0.333 46 W C -1.741 174.540 176.519 -0.396 0.000 1.217 46 W CA -1.500 55.696 57.345 -0.249 0.000 1.170 46 W CB 0.244 29.486 29.460 -0.364 0.000 1.437 46 W HN 0.000 nan 8.180 nan 0.000 0.557 47 H N 0.212 118.989 119.070 -0.488 0.000 2.851 47 H HA 0.703 5.258 4.556 -0.000 0.000 0.372 47 H C -1.742 172.977 175.328 -1.014 0.000 1.158 47 H CA -1.060 54.508 56.048 -0.800 0.000 1.159 47 H CB 1.576 30.706 29.762 -1.053 0.000 1.757 47 H HN 0.289 nan 8.280 nan 0.000 0.546 48 F N 4.027 123.648 119.950 -0.547 0.000 2.507 48 F HA 0.432 4.959 4.527 0.000 0.000 0.325 48 F C -0.432 175.119 175.800 -0.415 0.000 1.116 48 F CA -0.828 56.840 58.000 -0.553 0.000 0.930 48 F CB 1.175 39.752 39.000 -0.704 0.000 1.146 48 F HN 0.265 nan 8.300 nan 0.000 0.447 49 I N 3.791 124.222 120.570 -0.232 0.000 2.321 49 I HA 0.387 4.557 4.170 -0.000 0.000 0.291 49 I C -0.812 175.145 176.117 -0.268 0.000 0.998 49 I CA -0.880 60.261 61.300 -0.266 0.000 1.227 49 I CB 1.398 39.110 38.000 -0.480 0.000 1.368 49 I HN 0.253 nan 8.210 nan 0.000 0.466 50 V N 6.289 126.087 119.914 -0.194 0.000 2.294 50 V HA 0.502 4.622 4.120 -0.000 0.000 0.272 50 V C 0.455 176.476 176.094 -0.121 0.000 1.027 50 V CA -0.532 61.675 62.300 -0.155 0.000 0.823 50 V CB 1.108 32.867 31.823 -0.107 0.000 1.030 50 V HN 0.817 nan 8.190 nan 0.000 0.457 51 A N 3.679 126.412 122.820 -0.145 0.000 2.260 51 A HA 0.678 4.998 4.320 -0.000 0.000 0.308 51 A C 0.815 178.274 177.584 -0.209 0.000 1.254 51 A CA 0.162 52.121 52.037 -0.130 0.000 0.874 51 A CB 0.963 19.907 19.000 -0.092 0.000 1.153 51 A HN 1.023 nan 8.150 nan 0.000 0.527 52 S N 0.724 116.265 115.700 -0.267 0.000 2.679 52 S HA 0.115 4.585 4.470 -0.000 0.000 0.258 52 S C 0.765 175.202 174.600 -0.272 0.000 1.068 52 S CA 0.582 58.502 58.200 -0.467 0.000 1.115 52 S CB -0.563 62.098 63.200 -0.899 0.000 1.078 52 S HN 1.068 nan 8.310 nan 0.000 0.603 53 T N -0.086 114.376 114.554 -0.154 0.000 2.899 53 T HA 0.445 4.795 4.350 -0.000 0.000 0.284 53 T C 0.849 175.505 174.700 -0.073 0.000 1.004 53 T CA -0.392 61.652 62.100 -0.094 0.000 1.043 53 T CB 1.441 70.276 68.868 -0.055 0.000 1.013 53 T HN 0.200 nan 8.240 nan 0.000 0.518 54 E N 0.432 120.600 120.200 -0.053 0.000 2.049 54 E HA -0.277 4.073 4.350 -0.000 0.000 0.198 54 E C 1.905 178.490 176.600 -0.026 0.000 1.007 54 E CA 1.888 58.266 56.400 -0.037 0.000 0.809 54 E CB -0.054 29.631 29.700 -0.025 0.000 0.749 54 E HN 0.902 nan 8.360 nan 0.000 0.450 55 E N -0.919 119.268 120.200 -0.022 0.000 2.072 55 E HA -0.117 4.233 4.350 -0.000 0.000 0.191 55 E C 1.996 178.595 176.600 -0.002 0.000 0.985 55 E CA 1.020 57.412 56.400 -0.014 0.000 0.801 55 E CB -0.291 29.399 29.700 -0.017 0.000 0.750 55 E HN 0.360 nan 8.360 nan 0.000 0.452 56 G N 1.181 109.983 108.800 0.003 0.000 2.491 56 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.218 56 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.218 56 G C 1.476 176.409 174.900 0.055 0.000 1.180 56 G CA 1.107 46.234 45.100 0.045 0.000 0.774 56 G HN 0.193 nan 8.290 nan 0.000 0.562 57 K N 0.578 120.974 120.400 -0.008 0.000 2.148 57 K HA 0.120 4.440 4.320 -0.000 0.000 0.204 57 K C 2.921 179.526 176.600 0.008 0.000 1.050 57 K CA 0.803 57.077 56.287 -0.021 0.000 0.942 57 K CB -0.182 32.278 32.500 -0.067 0.000 0.724 57 K HN 0.275 nan 8.250 nan 0.000 0.446 58 A N 1.716 124.540 122.820 0.007 0.000 1.933 58 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 58 A C 2.038 179.639 177.584 0.028 0.000 1.175 58 A CA 1.250 53.295 52.037 0.014 0.000 0.628 58 A CB -0.344 18.658 19.000 0.002 0.000 0.814 58 A HN 0.203 nan 8.150 nan 0.000 0.444 59 R N -0.788 119.735 120.500 0.038 0.000 2.081 59 R HA -0.079 4.261 4.340 -0.000 0.000 0.235 59 R C 2.029 178.413 176.300 0.141 0.000 1.131 59 R CA 1.501 57.619 56.100 0.030 0.000 0.960 59 R CB -0.523 29.751 30.300 -0.043 0.000 0.856 59 R HN 0.398 nan 8.270 nan 0.000 0.436 60 V N 0.886 120.927 119.914 0.210 0.000 2.427 60 V HA -0.189 3.931 4.120 -0.000 0.000 0.248 60 V C 2.310 178.454 176.094 0.084 0.000 1.051 60 V CA 1.872 64.275 62.300 0.172 0.000 1.048 60 V CB -0.569 31.270 31.823 0.025 0.000 0.666 60 V HN 0.396 nan 8.190 nan 0.000 0.456 61 A N -0.607 122.250 122.820 0.061 0.000 2.121 61 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 61 A C 2.201 179.837 177.584 0.087 0.000 1.154 61 A CA 1.182 53.255 52.037 0.060 0.000 0.679 61 A CB -0.410 18.615 19.000 0.043 0.000 0.795 61 A HN 0.531 nan 8.150 nan 0.000 0.458 62 K N 0.546 120.996 120.400 0.085 0.000 2.211 62 K HA -0.146 4.174 4.320 -0.000 0.000 0.204 62 K C 2.169 178.848 176.600 0.132 0.000 1.047 62 K CA 1.532 57.872 56.287 0.089 0.000 0.935 62 K CB -0.206 32.331 32.500 0.062 0.000 0.728 62 K HN 0.687 nan 8.250 nan 0.000 0.452 63 S N 0.521 116.318 115.700 0.162 0.000 2.481 63 S HA -0.010 4.460 4.470 -0.000 0.000 0.231 63 S C 1.340 176.111 174.600 0.284 0.000 0.996 63 S CA 0.538 58.879 58.200 0.236 0.000 0.942 63 S CB 0.041 63.413 63.200 0.288 0.000 0.768 63 S HN 0.207 nan 8.310 nan 0.000 0.520 64 A N 1.178 124.140 122.820 0.236 0.000 3.202 64 A HA 0.789 5.109 4.320 -0.000 0.000 0.258 64 A C 0.523 178.269 177.584 0.271 0.000 1.572 64 A CA -0.156 52.052 52.037 0.284 0.000 1.241 64 A CB -0.961 18.169 19.000 0.217 0.000 1.127 64 A HN 0.740 nan 8.150 nan 0.000 0.648 65 A N -0.621 122.367 122.820 0.281 0.000 2.309 65 A HA 0.900 5.220 4.320 -0.000 0.000 0.317 65 A C 1.144 178.802 177.584 0.124 0.000 1.134 65 A CA 0.133 52.277 52.037 0.179 0.000 0.866 65 A CB 0.230 19.311 19.000 0.136 0.000 1.329 65 A HN 2.208 nan 8.150 nan 0.000 0.477 66 G N 0.695 109.526 108.800 0.051 0.000 2.591 66 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.298 66 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.298 66 G C 0.676 175.534 174.900 -0.070 0.000 1.195 66 G CA 0.577 45.657 45.100 -0.033 0.000 0.989 66 G HN 0.874 nan 8.290 nan 0.000 0.551 67 N N 0.411 118.955 118.700 -0.260 0.000 2.573 67 N HA -0.011 4.729 4.740 -0.000 0.000 0.187 67 N C 1.259 176.674 175.510 -0.158 0.000 1.107 67 N CA 1.359 54.242 53.050 -0.278 0.000 0.918 67 N CB -0.112 38.115 38.487 -0.434 0.000 0.966 67 N HN 0.542 nan 8.380 nan 0.000 0.448 68 Y N -0.644 119.724 120.300 0.114 0.000 2.485 68 Y HA 0.223 4.773 4.550 -0.000 0.000 0.260 68 Y C 1.913 177.932 175.900 0.199 0.000 1.173 68 Y CA -0.645 57.546 58.100 0.152 0.000 1.252 68 Y CB -0.264 38.284 38.460 0.146 0.000 1.123 68 Y HN -0.203 nan 8.280 nan 0.000 0.524 69 V N -0.570 119.531 119.914 0.312 0.000 2.568 69 V HA -0.313 3.807 4.120 -0.000 0.000 0.253 69 V C 1.938 178.196 176.094 0.274 0.000 1.072 69 V CA 1.732 64.184 62.300 0.254 0.000 1.084 69 V CB -0.867 31.067 31.823 0.184 0.000 0.676 69 V HN 0.352 nan 8.190 nan 0.000 0.469 70 F N 0.493 120.527 119.950 0.139 0.000 2.494 70 F HA -0.111 4.417 4.527 0.001 0.000 0.298 70 F C 2.063 177.954 175.800 0.152 0.000 1.106 70 F CA 0.961 59.042 58.000 0.135 0.000 1.452 70 F CB -0.002 39.078 39.000 0.132 0.000 1.085 70 F HN 0.284 nan 8.300 nan 0.000 0.569 71 N N -0.714 118.177 118.700 0.318 0.000 2.220 71 N HA -0.049 4.691 4.740 -0.000 0.000 0.195 71 N C 1.619 177.235 175.510 0.176 0.000 1.123 71 N CA 0.160 53.354 53.050 0.239 0.000 0.874 71 N CB -0.027 38.603 38.487 0.237 0.000 0.995 71 N HN 0.374 nan 8.380 nan 0.000 0.498 72 E N 1.725 122.023 120.200 0.162 0.000 2.058 72 E HA -0.120 4.230 4.350 -0.000 0.000 0.194 72 E C 1.500 178.153 176.600 0.088 0.000 0.997 72 E CA 1.037 57.507 56.400 0.117 0.000 0.801 72 E CB 0.214 29.978 29.700 0.107 0.000 0.746 72 E HN 0.233 nan 8.360 nan 0.000 0.450 73 R N 0.282 120.835 120.500 0.088 0.000 2.115 73 R HA -0.103 4.237 4.340 -0.000 0.000 0.230 73 R C 2.370 178.743 176.300 0.122 0.000 1.111 73 R CA 1.116 57.267 56.100 0.085 0.000 0.976 73 R CB -0.134 30.210 30.300 0.073 0.000 0.870 73 R HN 0.123 nan 8.270 nan 0.000 0.445 74 K N 0.460 120.961 120.400 0.168 0.000 2.063 74 K HA -0.101 4.219 4.320 -0.000 0.000 0.208 74 K C 2.133 178.750 176.600 0.028 0.000 1.048 74 K CA 1.609 58.044 56.287 0.247 0.000 0.928 74 K CB -0.097 32.580 32.500 0.295 0.000 0.713 74 K HN 0.135 nan 8.250 nan 0.000 0.442 75 M N 0.460 120.068 119.600 0.013 0.000 2.175 75 M HA -0.118 4.362 4.480 -0.000 0.000 0.264 75 M C 2.035 178.290 176.300 -0.074 0.000 1.063 75 M CA 1.422 56.687 55.300 -0.058 0.000 1.119 75 M CB -0.235 32.351 32.600 -0.024 0.000 1.377 75 M HN 0.096 nan 8.290 nan 0.000 0.415 76 L N -0.360 120.847 121.223 -0.025 0.000 2.131 76 L HA -0.152 4.188 4.340 -0.000 0.000 0.206 76 L C 1.659 178.504 176.870 -0.041 0.000 1.087 76 L CA 0.790 55.616 54.840 -0.024 0.000 0.767 76 L CB -0.487 41.578 42.059 0.009 0.000 0.917 76 L HN 0.232 nan 8.230 nan 0.000 0.441 77 D N 0.148 120.533 120.400 -0.026 0.000 2.301 77 D HA 0.109 4.749 4.640 -0.000 0.000 0.206 77 D C 1.085 177.336 176.300 -0.082 0.000 0.979 77 D CA 0.424 54.431 54.000 0.010 0.000 0.874 77 D CB 0.033 40.912 40.800 0.131 0.000 0.968 77 D HN 0.179 nan 8.370 nan 0.000 0.510 78 A N 0.542 123.137 122.820 -0.375 0.000 2.492 78 A HA 0.162 4.482 4.320 -0.000 0.000 0.236 78 A C 1.686 179.087 177.584 -0.305 0.000 1.078 78 A CA 0.421 52.027 52.037 -0.719 0.000 0.773 78 A CB 0.525 18.775 19.000 -1.249 0.000 1.023 78 A HN 0.081 nan 8.150 nan 0.000 0.504 79 S N -0.159 115.422 115.700 -0.198 0.000 2.348 79 S HA -0.020 4.450 4.470 -0.000 0.000 0.219 79 S C 0.465 175.008 174.600 -0.096 0.000 1.033 79 S CA 1.240 59.421 58.200 -0.032 0.000 0.974 79 S CB -0.340 62.946 63.200 0.143 0.000 0.868 79 S HN 0.784 nan 8.310 nan 0.000 0.459 80 H N -0.518 118.456 119.070 -0.161 0.000 2.744 80 H HA 0.594 5.150 4.556 -0.000 0.000 0.339 80 H C -1.371 173.868 175.328 -0.148 0.000 1.004 80 H CA -0.492 55.478 56.048 -0.129 0.000 1.257 80 H CB 1.794 31.501 29.762 -0.092 0.000 1.552 80 H HN 0.048 nan 8.280 nan 0.000 0.522 81 V N 4.671 124.535 119.914 -0.084 0.000 2.409 81 V HA 0.286 4.406 4.120 -0.000 0.000 0.291 81 V C -0.356 175.654 176.094 -0.140 0.000 1.020 81 V CA -0.791 61.439 62.300 -0.117 0.000 0.848 81 V CB 1.657 33.390 31.823 -0.149 0.000 0.990 81 V HN 0.504 nan 8.190 nan 0.000 0.430 82 V N 5.911 125.743 119.914 -0.137 0.000 2.370 82 V HA 0.361 4.481 4.120 -0.000 0.000 0.279 82 V C 0.035 175.979 176.094 -0.250 0.000 1.029 82 V CA -0.579 61.553 62.300 -0.280 0.000 0.870 82 V CB 1.708 33.237 31.823 -0.491 0.000 0.984 82 V HN 0.610 nan 8.190 nan 0.000 0.451 83 V N 5.910 125.633 119.914 -0.318 0.000 2.348 83 V HA 0.373 4.493 4.120 -0.000 0.000 0.270 83 V C -0.200 175.743 176.094 -0.251 0.000 1.037 83 V CA -0.329 61.811 62.300 -0.267 0.000 0.872 83 V CB 0.552 32.160 31.823 -0.358 0.000 1.002 83 V HN 0.634 nan 8.190 nan 0.000 0.464 84 F N 3.692 123.534 119.950 -0.179 0.000 2.445 84 F HA 0.413 4.940 4.527 -0.000 0.000 0.359 84 F C 0.674 176.408 175.800 -0.110 0.000 1.101 84 F CA -0.091 57.834 58.000 -0.125 0.000 1.177 84 F CB 0.670 39.582 39.000 -0.147 0.000 1.110 84 F HN 0.421 nan 8.300 nan 0.000 0.522 85 C N 2.719 122.012 119.300 -0.012 0.000 2.561 85 C HA 0.885 5.345 4.460 -0.000 0.000 0.319 85 C C 0.228 175.279 174.990 0.102 0.000 1.198 85 C CA -1.024 58.016 59.018 0.038 0.000 1.665 85 C CB 0.840 28.558 27.740 -0.036 0.000 2.258 85 C HN 0.921 nan 8.230 nan 0.000 0.493 86 A N 2.050 124.959 122.820 0.148 0.000 2.320 86 A HA 0.670 4.990 4.320 -0.000 0.000 0.334 86 A C -0.308 177.322 177.584 0.077 0.000 1.147 86 A CA -0.550 51.555 52.037 0.112 0.000 0.820 86 A CB 0.467 19.512 19.000 0.074 0.000 1.218 86 A HN 0.897 nan 8.150 nan 0.000 0.482 87 K N 0.210 120.534 120.400 -0.127 0.000 2.380 87 K HA 0.167 4.487 4.320 -0.000 0.000 0.267 87 K C 1.149 177.591 176.600 -0.264 0.000 0.990 87 K CA 0.804 56.827 56.287 -0.441 0.000 0.946 87 K CB 0.444 32.553 32.500 -0.651 0.000 0.937 87 K HN 0.831 nan 8.250 nan 0.000 0.491 88 T N -1.731 112.652 114.554 -0.285 0.000 3.051 88 T HA 0.250 4.600 4.350 -0.000 0.000 0.255 88 T C 0.404 175.032 174.700 -0.121 0.000 1.085 88 T CA -0.095 61.916 62.100 -0.150 0.000 1.109 88 T CB 0.367 69.160 68.868 -0.124 0.000 0.921 88 T HN 0.526 nan 8.240 nan 0.000 0.488 89 A N 0.949 123.667 122.820 -0.170 0.000 2.520 89 A HA 0.748 5.068 4.320 -0.000 0.000 0.298 89 A C -0.986 176.520 177.584 -0.129 0.000 1.051 89 A CA -0.974 51.002 52.037 -0.102 0.000 0.690 89 A CB 1.419 20.376 19.000 -0.071 0.000 1.281 89 A HN 0.229 nan 8.150 nan 0.000 0.402 90 M N 3.652 123.231 119.600 -0.035 0.000 2.201 90 M HA 0.279 4.759 4.480 -0.000 0.000 0.345 90 M C -0.408 175.919 176.300 0.044 0.000 1.352 90 M CA -0.936 54.368 55.300 0.007 0.000 1.218 90 M CB -0.419 32.274 32.600 0.155 0.000 1.512 90 M HN 0.697 nan 8.290 nan 0.000 0.447 91 D N 2.186 122.609 120.400 0.039 0.000 2.294 91 D HA 0.146 4.786 4.640 -0.000 0.000 0.250 91 D C -0.151 176.225 176.300 0.127 0.000 1.058 91 D CA -0.411 53.631 54.000 0.069 0.000 0.950 91 D CB 0.793 41.621 40.800 0.048 0.000 1.158 91 D HN 0.428 nan 8.370 nan 0.000 0.453 92 D N 0.593 121.049 120.400 0.093 0.000 2.149 92 D HA -0.121 4.519 4.640 -0.000 0.000 0.198 92 D C 2.072 178.434 176.300 0.102 0.000 0.990 92 D CA 0.729 54.783 54.000 0.090 0.000 0.839 92 D CB 0.005 40.840 40.800 0.057 0.000 0.948 92 D HN 0.223 nan 8.370 nan 0.000 0.460 93 V N 0.557 120.537 119.914 0.110 0.000 2.343 93 V HA -0.209 3.911 4.120 -0.000 0.000 0.247 93 V C 2.188 178.362 176.094 0.134 0.000 1.051 93 V CA 1.310 63.673 62.300 0.105 0.000 1.036 93 V CB -0.416 31.472 31.823 0.108 0.000 0.654 93 V HN 0.414 nan 8.190 nan 0.000 0.451 94 W N 0.214 121.513 121.300 -0.001 0.000 2.358 94 W HA -0.139 4.521 4.660 -0.000 0.000 0.303 94 W C 2.167 178.686 176.519 0.001 0.000 1.208 94 W CA 1.494 58.834 57.345 -0.008 0.000 1.274 94 W CB -0.189 29.253 29.460 -0.030 0.000 1.138 94 W HN 0.244 nan 8.180 nan 0.000 0.515 95 L N 0.591 121.929 121.223 0.191 0.000 2.083 95 L HA -0.255 4.085 4.340 -0.000 0.000 0.209 95 L C 2.544 179.423 176.870 0.015 0.000 1.083 95 L CA 1.653 56.559 54.840 0.111 0.000 0.752 95 L CB -0.874 41.271 42.059 0.143 0.000 0.899 95 L HN -0.091 nan 8.230 nan 0.000 0.433 96 K N -0.039 120.364 120.400 0.005 0.000 2.103 96 K HA -0.166 4.154 4.320 -0.000 0.000 0.204 96 K C 2.127 178.684 176.600 -0.071 0.000 1.052 96 K CA 0.784 57.062 56.287 -0.016 0.000 0.945 96 K CB 0.058 32.557 32.500 -0.000 0.000 0.722 96 K HN 0.013 nan 8.250 nan 0.000 0.443 97 L N 0.777 121.908 121.223 -0.154 0.000 2.013 97 L HA -0.198 4.142 4.340 -0.000 0.000 0.212 97 L C 2.186 178.901 176.870 -0.259 0.000 1.073 97 L CA 1.426 56.112 54.840 -0.256 0.000 0.753 97 L CB -0.722 41.042 42.059 -0.493 0.000 0.890 97 L HN 0.034 nan 8.230 nan 0.000 0.432 98 V N -1.798 117.942 119.914 -0.290 0.000 2.307 98 V HA -0.225 3.895 4.120 -0.000 0.000 0.245 98 V C 2.451 178.517 176.094 -0.047 0.000 1.045 98 V CA 1.503 63.683 62.300 -0.200 0.000 1.024 98 V CB -0.379 31.343 31.823 -0.168 0.000 0.651 98 V HN 0.319 nan 8.190 nan 0.000 0.449 99 V N 0.077 120.000 119.914 0.016 0.000 2.515 99 V HA -0.210 3.910 4.120 -0.000 0.000 0.250 99 V C 2.152 178.349 176.094 0.171 0.000 1.058 99 V CA 2.258 64.641 62.300 0.139 0.000 1.064 99 V CB -0.406 31.471 31.823 0.091 0.000 0.675 99 V HN 0.582 nan 8.190 nan 0.000 0.461 100 D N -0.695 119.740 120.400 0.059 0.000 2.144 100 D HA -0.157 4.483 4.640 -0.000 0.000 0.200 100 D C 2.086 178.403 176.300 0.028 0.000 0.978 100 D CA 1.334 55.364 54.000 0.050 0.000 0.833 100 D CB -0.127 40.673 40.800 0.000 0.000 0.961 100 D HN 0.492 nan 8.370 nan 0.000 0.470 101 Q N 1.092 120.880 119.800 -0.020 0.000 2.079 101 Q HA -0.113 4.227 4.340 -0.000 0.000 0.200 101 Q C 1.766 177.737 176.000 -0.048 0.000 0.974 101 Q CA 1.362 57.136 55.803 -0.047 0.000 0.840 101 Q CB -0.073 28.612 28.738 -0.090 0.000 0.898 101 Q HN 0.290 nan 8.270 nan 0.000 0.430 102 E N -0.042 120.135 120.200 -0.038 0.000 2.110 102 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 102 E C 1.499 177.919 176.600 -0.300 0.000 0.988 102 E CA 1.205 57.500 56.400 -0.175 0.000 0.804 102 E CB -0.109 29.494 29.700 -0.162 0.000 0.745 102 E HN 0.452 nan 8.360 nan 0.000 0.458 103 D N 0.583 120.971 120.400 -0.020 0.000 2.084 103 D HA -0.107 4.533 4.640 -0.000 0.000 0.194 103 D C 1.924 178.220 176.300 -0.006 0.000 0.990 103 D CA 1.553 55.605 54.000 0.087 0.000 0.826 103 D CB -0.145 40.820 40.800 0.275 0.000 0.971 103 D HN 0.103 nan 8.370 nan 0.000 0.453 104 A N 0.279 123.097 122.820 -0.003 0.000 1.986 104 A HA -0.178 4.142 4.320 -0.000 0.000 0.220 104 A C 1.745 179.308 177.584 -0.036 0.000 1.171 104 A CA 1.867 53.896 52.037 -0.014 0.000 0.640 104 A CB -0.435 18.557 19.000 -0.014 0.000 0.811 104 A HN 0.203 nan 8.150 nan 0.000 0.451 105 D N -1.524 118.835 120.400 -0.069 0.000 2.340 105 D HA 0.259 4.899 4.640 -0.000 0.000 0.220 105 D C 1.226 177.468 176.300 -0.097 0.000 1.039 105 D CA 1.074 55.031 54.000 -0.071 0.000 0.866 105 D CB 0.084 40.841 40.800 -0.072 0.000 0.913 105 D HN 0.612 nan 8.370 nan 0.000 0.523 106 G N 1.560 110.285 108.800 -0.124 0.000 2.142 106 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.225 106 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.225 106 G C 0.999 175.789 174.900 -0.183 0.000 1.015 106 G CA -0.144 44.889 45.100 -0.111 0.000 0.716 106 G HN 0.314 nan 8.290 nan 0.000 0.508 107 R N -1.073 119.189 120.500 -0.397 0.000 2.276 107 R HA 0.278 4.618 4.340 -0.000 0.000 0.196 107 R C 0.158 176.164 176.300 -0.490 0.000 0.961 107 R CA 0.456 56.245 56.100 -0.520 0.000 1.024 107 R CB 0.191 30.055 30.300 -0.728 0.000 0.940 107 R HN 0.455 nan 8.270 nan 0.000 0.480 108 F N -0.841 119.114 119.950 0.010 0.000 2.427 108 F HA 0.371 4.898 4.527 0.000 0.000 0.348 108 F C 0.886 176.691 175.800 0.008 0.000 1.125 108 F CA -0.993 57.013 58.000 0.009 0.000 0.989 108 F CB 1.718 40.722 39.000 0.007 0.000 1.165 108 F HN -0.133 nan 8.300 nan 0.000 0.442 109 A N 1.792 124.723 122.820 0.185 0.000 2.072 109 A HA 0.135 4.455 4.320 -0.000 0.000 0.216 109 A C 0.935 178.573 177.584 0.090 0.000 1.156 109 A CA 1.037 53.135 52.037 0.102 0.000 0.701 109 A CB -0.283 18.760 19.000 0.071 0.000 0.816 109 A HN 0.675 nan 8.150 nan 0.000 0.458 110 T N -5.820 108.794 114.554 0.100 0.000 2.901 110 T HA 0.546 4.896 4.350 -0.000 0.000 0.293 110 T C -2.534 172.186 174.700 0.033 0.000 1.084 110 T CA -1.601 60.532 62.100 0.054 0.000 1.008 110 T CB 1.745 70.632 68.868 0.031 0.000 1.170 110 T HN -0.138 nan 8.240 nan 0.000 0.509 111 P HA -0.014 nan 4.420 nan 0.000 0.216 111 P C 1.056 178.308 177.300 -0.080 0.000 1.150 111 P CA 1.034 64.115 63.100 -0.033 0.000 0.837 111 P CB 0.083 31.772 31.700 -0.020 0.000 0.786 112 E N -0.338 119.829 120.200 -0.055 0.000 2.150 112 E HA -0.090 4.260 4.350 -0.000 0.000 0.193 112 E C 2.118 178.656 176.600 -0.104 0.000 0.985 112 E CA 1.293 57.653 56.400 -0.067 0.000 0.814 112 E CB -0.907 28.772 29.700 -0.035 0.000 0.752 112 E HN 0.163 nan 8.360 nan 0.000 0.466 113 A N 1.172 123.937 122.820 -0.091 0.000 1.898 113 A HA -0.226 4.094 4.320 -0.000 0.000 0.216 113 A C 2.076 179.372 177.584 -0.480 0.000 1.181 113 A CA 1.708 53.681 52.037 -0.107 0.000 0.620 113 A CB -0.396 18.658 19.000 0.089 0.000 0.819 113 A HN 0.137 nan 8.150 nan 0.000 0.442 114 K N -0.242 119.717 120.400 -0.734 0.000 2.026 114 K HA -0.100 4.220 4.320 -0.000 0.000 0.208 114 K C 2.125 178.352 176.600 -0.622 0.000 1.048 114 K CA 1.339 56.862 56.287 -1.272 0.000 0.929 114 K CB -0.345 31.751 32.500 -0.673 0.000 0.713 114 K HN 0.350 nan 8.250 nan 0.000 0.439 115 A N 0.923 123.548 122.820 -0.325 0.000 1.902 115 A HA -0.078 4.242 4.320 -0.000 0.000 0.217 115 A C 2.325 179.822 177.584 -0.145 0.000 1.181 115 A CA 1.784 53.713 52.037 -0.181 0.000 0.623 115 A CB -0.827 18.106 19.000 -0.112 0.000 0.818 115 A HN 0.491 nan 8.150 nan 0.000 0.443 116 A N 0.242 122.972 122.820 -0.149 0.000 1.933 116 A HA -0.234 4.086 4.320 -0.000 0.000 0.218 116 A C 2.087 179.636 177.584 -0.058 0.000 1.175 116 A CA 1.799 53.786 52.037 -0.083 0.000 0.628 116 A CB -0.706 18.257 19.000 -0.060 0.000 0.814 116 A HN 0.663 nan 8.150 nan 0.000 0.444 117 N N -0.256 118.368 118.700 -0.127 0.000 2.142 117 N HA -0.196 4.544 4.740 -0.000 0.000 0.186 117 N C 1.533 177.052 175.510 0.015 0.000 1.023 117 N CA 1.803 54.839 53.050 -0.024 0.000 0.852 117 N CB -0.236 38.234 38.487 -0.027 0.000 0.998 117 N HN 0.477 nan 8.380 nan 0.000 0.424 118 D N 0.588 120.957 120.400 -0.051 0.000 2.097 118 D HA -0.157 4.483 4.640 -0.000 0.000 0.195 118 D C 2.015 178.346 176.300 0.051 0.000 0.989 118 D CA 1.306 55.310 54.000 0.006 0.000 0.827 118 D CB -0.017 40.763 40.800 -0.033 0.000 0.966 118 D HN 0.152 nan 8.370 nan 0.000 0.456 119 K N -0.502 119.915 120.400 0.030 0.000 2.026 119 K HA -0.036 4.284 4.320 -0.000 0.000 0.208 119 K C 2.104 178.779 176.600 0.125 0.000 1.048 119 K CA 1.588 57.909 56.287 0.058 0.000 0.929 119 K CB -0.652 31.859 32.500 0.018 0.000 0.713 119 K HN 0.201 nan 8.250 nan 0.000 0.439 120 G N 0.453 109.329 108.800 0.126 0.000 2.421 120 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.216 120 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.216 120 G C 1.558 176.682 174.900 0.373 0.000 1.171 120 G CA 0.976 46.206 45.100 0.218 0.000 0.775 120 G HN 0.324 nan 8.290 nan 0.000 0.543 121 R N 0.499 121.164 120.500 0.275 0.000 2.083 121 R HA -0.058 4.282 4.340 -0.000 0.000 0.237 121 R C 2.502 178.990 176.300 0.313 0.000 1.137 121 R CA 1.730 58.011 56.100 0.301 0.000 0.951 121 R CB -0.224 30.201 30.300 0.209 0.000 0.851 121 R HN 0.282 nan 8.270 nan 0.000 0.434 122 K N -0.570 119.964 120.400 0.223 0.000 2.148 122 K HA -0.152 4.168 4.320 -0.000 0.000 0.204 122 K C 1.854 178.528 176.600 0.124 0.000 1.050 122 K CA 1.316 57.696 56.287 0.155 0.000 0.942 122 K CB -0.233 32.329 32.500 0.104 0.000 0.724 122 K HN 0.166 nan 8.250 nan 0.000 0.446 123 F N 0.838 120.806 119.950 0.030 0.000 2.091 123 F HA -0.264 4.263 4.527 -0.000 0.000 0.299 123 F C 1.696 177.378 175.800 -0.197 0.000 1.103 123 F CA 1.573 59.517 58.000 -0.093 0.000 1.228 123 F CB -0.200 38.728 39.000 -0.119 0.000 0.984 123 F HN -0.112 nan 8.300 nan 0.000 0.477 124 F N 0.389 120.310 119.950 -0.048 0.000 2.113 124 F HA -0.062 4.465 4.527 0.000 0.000 0.297 124 F C 2.619 178.146 175.800 -0.454 0.000 1.103 124 F CA 1.318 59.160 58.000 -0.263 0.000 1.248 124 F CB -1.304 37.707 39.000 0.019 0.000 0.999 124 F HN 0.063 nan 8.300 nan 0.000 0.475 125 A N -0.003 122.804 122.820 -0.022 0.000 1.917 125 A HA -0.233 4.087 4.320 -0.000 0.000 0.219 125 A C 1.948 179.441 177.584 -0.152 0.000 1.182 125 A CA 2.296 54.312 52.037 -0.034 0.000 0.633 125 A CB -0.887 18.222 19.000 0.181 0.000 0.819 125 A HN 0.302 nan 8.150 nan 0.000 0.448 126 D N -1.006 119.275 120.400 -0.198 0.000 2.144 126 D HA -0.128 4.512 4.640 -0.000 0.000 0.200 126 D C 1.896 177.962 176.300 -0.390 0.000 0.978 126 D CA 1.387 55.240 54.000 -0.245 0.000 0.833 126 D CB -0.382 40.289 40.800 -0.214 0.000 0.961 126 D HN 0.532 nan 8.370 nan 0.000 0.470 127 M N 0.058 119.298 119.600 -0.599 0.000 2.106 127 M HA -0.238 4.242 4.480 -0.000 0.000 0.259 127 M C 1.894 177.802 176.300 -0.655 0.000 1.068 127 M CA 1.617 56.481 55.300 -0.727 0.000 1.100 127 M CB 0.054 32.046 32.600 -1.012 0.000 1.351 127 M HN 0.085 nan 8.290 nan 0.000 0.404 128 H N -0.182 118.610 119.070 -0.463 0.000 2.355 128 H HA -0.006 4.550 4.556 0.000 0.000 0.303 128 H C 2.156 177.335 175.328 -0.248 0.000 1.061 128 H CA 1.825 57.655 56.048 -0.364 0.000 1.368 128 H CB -0.324 29.142 29.762 -0.494 0.000 1.412 128 H HN 0.553 nan 8.280 nan 0.000 0.523 129 R N 0.935 121.365 120.500 -0.116 0.000 2.161 129 R HA 0.041 4.381 4.340 -0.000 0.000 0.213 129 R C 1.467 177.590 176.300 -0.296 0.000 1.055 129 R CA 0.715 56.743 56.100 -0.121 0.000 0.996 129 R CB 0.145 30.423 30.300 -0.035 0.000 0.901 129 R HN 0.122 nan 8.270 nan 0.000 0.456 130 K N 0.177 120.372 120.400 -0.341 0.000 2.262 130 K HA 0.085 4.405 4.320 -0.000 0.000 0.200 130 K C 0.839 177.131 176.600 -0.513 0.000 1.058 130 K CA 0.691 56.744 56.287 -0.390 0.000 0.974 130 K CB 0.323 32.683 32.500 -0.235 0.000 0.910 130 K HN 0.120 nan 8.250 nan 0.000 0.484 131 D N 1.018 121.175 120.400 -0.405 0.000 2.468 131 D HA 0.043 4.683 4.640 -0.000 0.000 0.243 131 D C 1.998 178.192 176.300 -0.176 0.000 0.994 131 D CA 0.755 54.592 54.000 -0.272 0.000 0.932 131 D CB -0.024 40.618 40.800 -0.263 0.000 1.078 131 D HN -0.016 nan 8.370 nan 0.000 0.473 132 L N -0.286 120.824 121.223 -0.189 0.000 2.418 132 L HA 0.080 4.420 4.340 -0.000 0.000 0.218 132 L C -0.092 176.843 176.870 0.109 0.000 1.125 132 L CA 0.221 55.042 54.840 -0.031 0.000 0.835 132 L CB -0.606 41.418 42.059 -0.058 0.000 0.953 132 L HN 0.136 nan 8.230 nan 0.000 0.454 133 H N 0.183 119.240 119.070 -0.022 0.000 2.713 133 H HA -0.174 4.382 4.556 -0.000 0.000 0.311 133 H C 0.051 175.400 175.328 0.034 0.000 1.175 133 H CA 0.814 56.864 56.048 0.003 0.000 1.143 133 H CB -1.599 28.160 29.762 -0.006 0.000 1.434 133 H HN 0.598 nan 8.280 nan 0.000 0.418 134 D N -0.499 119.981 120.400 0.132 0.000 2.720 134 D HA 0.008 4.648 4.640 -0.000 0.000 0.285 134 D C 1.045 177.441 176.300 0.161 0.000 1.359 134 D CA 0.254 54.340 54.000 0.143 0.000 0.818 134 D CB 0.016 40.907 40.800 0.152 0.000 1.108 134 D HN 0.453 nan 8.370 nan 0.000 0.474 135 D N 1.107 121.601 120.400 0.157 0.000 2.178 135 D HA -0.188 4.452 4.640 -0.000 0.000 0.201 135 D C 1.761 178.163 176.300 0.170 0.000 0.980 135 D CA 1.096 55.232 54.000 0.226 0.000 0.842 135 D CB -0.344 40.583 40.800 0.212 0.000 0.948 135 D HN 0.259 nan 8.370 nan 0.000 0.472 136 A N 1.364 124.240 122.820 0.092 0.000 1.883 136 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 136 A C 2.230 179.845 177.584 0.052 0.000 1.186 136 A CA 1.536 53.599 52.037 0.044 0.000 0.624 136 A CB -0.398 18.621 19.000 0.030 0.000 0.822 136 A HN 0.090 nan 8.150 nan 0.000 0.444 137 E N -1.479 118.767 120.200 0.076 0.000 2.072 137 E HA -0.200 4.150 4.350 -0.000 0.000 0.191 137 E C 1.748 178.397 176.600 0.081 0.000 0.985 137 E CA 1.144 57.584 56.400 0.067 0.000 0.801 137 E CB -0.416 29.324 29.700 0.067 0.000 0.750 137 E HN 0.866 nan 8.360 nan 0.000 0.452 138 W N 1.641 122.853 121.300 -0.146 0.000 2.335 138 W HA -0.169 4.491 4.660 0.000 0.000 0.311 138 W C 2.118 178.547 176.519 -0.150 0.000 1.213 138 W CA 1.719 58.901 57.345 -0.271 0.000 1.274 138 W CB -0.433 28.631 29.460 -0.659 0.000 1.148 138 W HN -0.022 nan 8.180 nan 0.000 0.498 139 M N -0.001 119.463 119.600 -0.226 0.000 2.132 139 M HA -0.108 4.372 4.480 -0.000 0.000 0.263 139 M C 2.374 178.587 176.300 -0.145 0.000 1.065 139 M CA 1.848 56.932 55.300 -0.360 0.000 1.122 139 M CB -1.028 31.419 32.600 -0.255 0.000 1.365 139 M HN 0.079 nan 8.290 nan 0.000 0.411 140 A N 0.840 123.647 122.820 -0.021 0.000 1.940 140 A HA -0.206 4.114 4.320 -0.000 0.000 0.219 140 A C 2.090 179.768 177.584 0.157 0.000 1.176 140 A CA 1.864 53.964 52.037 0.104 0.000 0.631 140 A CB -0.587 18.478 19.000 0.109 0.000 0.814 140 A HN 0.444 nan 8.150 nan 0.000 0.446 141 K N -0.649 119.774 120.400 0.039 0.000 2.057 141 K HA -0.167 4.153 4.320 -0.000 0.000 0.207 141 K C 2.249 178.898 176.600 0.082 0.000 1.049 141 K CA 1.481 57.795 56.287 0.046 0.000 0.931 141 K CB -0.145 32.364 32.500 0.015 0.000 0.714 141 K HN 0.462 nan 8.250 nan 0.000 0.440 142 Q N 0.342 120.128 119.800 -0.023 0.000 2.119 142 Q HA -0.098 4.242 4.340 -0.000 0.000 0.201 142 Q C 2.268 178.456 176.000 0.314 0.000 0.972 142 Q CA 1.088 56.926 55.803 0.058 0.000 0.847 142 Q CB -0.465 28.173 28.738 -0.167 0.000 0.903 142 Q HN 0.161 nan 8.270 nan 0.000 0.433 143 V N 0.154 120.255 119.914 0.312 0.000 2.427 143 V HA -0.236 3.884 4.120 -0.000 0.000 0.248 143 V C 1.897 178.076 176.094 0.142 0.000 1.051 143 V CA 1.472 63.981 62.300 0.349 0.000 1.048 143 V CB -0.737 31.255 31.823 0.281 0.000 0.666 143 V HN 0.219 nan 8.190 nan 0.000 0.456 144 Y N -0.467 119.856 120.300 0.038 0.000 2.293 144 Y HA -0.134 4.416 4.550 0.000 0.000 0.291 144 Y C 2.208 178.092 175.900 -0.026 0.000 1.137 144 Y CA 1.457 59.535 58.100 -0.037 0.000 1.202 144 Y CB -0.182 38.268 38.460 -0.017 0.000 0.990 144 Y HN 0.153 nan 8.280 nan 0.000 0.537 145 L N -0.067 121.263 121.223 0.178 0.000 2.017 145 L HA -0.268 4.072 4.340 -0.000 0.000 0.208 145 L C 2.449 179.374 176.870 0.092 0.000 1.073 145 L CA 1.581 56.501 54.840 0.134 0.000 0.745 145 L CB -0.497 41.657 42.059 0.157 0.000 0.894 145 L HN 0.216 nan 8.230 nan 0.000 0.432 146 N N -0.115 118.646 118.700 0.101 0.000 2.094 146 N HA -0.199 4.541 4.740 -0.000 0.000 0.191 146 N C 1.739 177.225 175.510 -0.040 0.000 1.023 146 N CA 2.030 55.082 53.050 0.004 0.000 0.857 146 N CB -0.241 38.164 38.487 -0.137 0.000 1.013 146 N HN 0.265 nan 8.380 nan 0.000 0.426 147 V N 0.616 120.364 119.914 -0.278 0.000 2.343 147 V HA -0.162 3.958 4.120 -0.000 0.000 0.247 147 V C 2.500 178.511 176.094 -0.138 0.000 1.051 147 V CA 1.962 63.949 62.300 -0.522 0.000 1.036 147 V CB -1.231 30.093 31.823 -0.832 0.000 0.654 147 V HN 0.441 nan 8.190 nan 0.000 0.451 148 G N 0.006 108.768 108.800 -0.063 0.000 2.421 148 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.216 148 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.216 148 G C 1.533 176.445 174.900 0.020 0.000 1.171 148 G CA 0.961 46.059 45.100 -0.003 0.000 0.775 148 G HN 0.517 nan 8.290 nan 0.000 0.543 149 N N 0.104 118.831 118.700 0.045 0.000 2.061 149 N HA -0.167 4.573 4.740 -0.000 0.000 0.193 149 N C 2.060 177.613 175.510 0.072 0.000 1.030 149 N CA 1.419 54.503 53.050 0.057 0.000 0.856 149 N CB -0.311 38.221 38.487 0.074 0.000 1.023 149 N HN 0.354 nan 8.380 nan 0.000 0.424 150 F N 1.416 121.331 119.950 -0.058 0.000 2.146 150 F HA -0.032 4.495 4.527 -0.000 0.000 0.298 150 F C 2.299 178.069 175.800 -0.049 0.000 1.096 150 F CA 0.810 58.784 58.000 -0.044 0.000 1.275 150 F CB -0.079 38.944 39.000 0.039 0.000 1.008 150 F HN -0.007 nan 8.300 nan 0.000 0.480 151 L N -0.454 120.741 121.223 -0.046 0.000 2.056 151 L HA -0.202 4.138 4.340 -0.000 0.000 0.207 151 L C 2.336 179.108 176.870 -0.162 0.000 1.078 151 L CA 0.715 55.473 54.840 -0.136 0.000 0.749 151 L CB -0.754 41.273 42.059 -0.053 0.000 0.901 151 L HN 0.251 nan 8.230 nan 0.000 0.433 152 L N 0.201 121.361 121.223 -0.104 0.000 2.056 152 L HA -0.039 4.301 4.340 -0.000 0.000 0.207 152 L C 2.353 179.148 176.870 -0.125 0.000 1.078 152 L CA 1.991 56.778 54.840 -0.090 0.000 0.749 152 L CB -1.050 40.981 42.059 -0.046 0.000 0.901 152 L HN 0.127 nan 8.230 nan 0.000 0.433 153 G N -0.725 107.982 108.800 -0.155 0.000 2.421 153 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.216 153 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.216 153 G C 1.594 176.344 174.900 -0.250 0.000 1.171 153 G CA 1.590 46.584 45.100 -0.176 0.000 0.775 153 G HN 0.468 nan 8.290 nan 0.000 0.543 154 V N -0.866 118.797 119.914 -0.418 0.000 2.515 154 V HA 0.140 4.260 4.120 -0.000 0.000 0.250 154 V C 2.940 178.891 176.094 -0.238 0.000 1.058 154 V CA 1.790 63.846 62.300 -0.407 0.000 1.064 154 V CB -1.015 30.440 31.823 -0.614 0.000 0.675 154 V HN 0.416 nan 8.190 nan 0.000 0.461 155 A N 1.062 123.762 122.820 -0.200 0.000 1.883 155 A HA 0.012 4.332 4.320 -0.000 0.000 0.217 155 A C 2.472 180.003 177.584 -0.088 0.000 1.186 155 A CA 2.482 54.447 52.037 -0.121 0.000 0.624 155 A CB -1.166 17.774 19.000 -0.100 0.000 0.822 155 A HN 1.043 nan 8.150 nan 0.000 0.444 156 A N -0.797 121.966 122.820 -0.094 0.000 2.121 156 A HA 0.132 4.452 4.320 -0.000 0.000 0.218 156 A C 1.928 179.472 177.584 -0.067 0.000 1.154 156 A CA 1.097 53.092 52.037 -0.069 0.000 0.679 156 A CB -0.474 18.487 19.000 -0.066 0.000 0.795 156 A HN 0.471 nan 8.150 nan 0.000 0.458 157 L N -1.383 119.786 121.223 -0.091 0.000 2.554 157 L HA 0.144 4.484 4.340 -0.000 0.000 0.226 157 L C 1.629 178.469 176.870 -0.049 0.000 1.137 157 L CA 0.604 55.397 54.840 -0.079 0.000 0.863 157 L CB -0.145 41.847 42.059 -0.113 0.000 0.985 157 L HN 0.568 nan 8.230 nan 0.000 0.451 158 G N 0.506 109.282 108.800 -0.040 0.000 2.132 158 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.228 158 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.228 158 G C -0.049 174.858 174.900 0.011 0.000 1.000 158 G CA -0.231 44.870 45.100 0.003 0.000 0.693 158 G HN 0.207 nan 8.290 nan 0.000 0.515 159 L N 0.300 121.486 121.223 -0.062 0.000 2.331 159 L HA 0.555 4.895 4.340 -0.000 0.000 0.275 159 L C -0.225 176.592 176.870 -0.087 0.000 1.022 159 L CA -1.194 53.575 54.840 -0.120 0.000 0.812 159 L CB 1.305 43.250 42.059 -0.189 0.000 1.257 159 L HN -0.028 nan 8.230 nan 0.000 0.435 160 D N 1.352 121.721 120.400 -0.051 0.000 2.264 160 D HA 0.674 5.314 4.640 -0.000 0.000 0.249 160 D C -0.419 175.918 176.300 0.060 0.000 1.070 160 D CA 0.108 54.093 54.000 -0.024 0.000 0.912 160 D CB 2.251 43.066 40.800 0.024 0.000 1.193 160 D HN 0.632 nan 8.370 nan 0.000 0.427 161 A N 0.769 123.585 122.820 -0.007 0.000 2.602 161 A HA 0.651 4.971 4.320 -0.000 0.000 0.290 161 A C -1.633 175.989 177.584 0.065 0.000 1.114 161 A CA -0.677 51.442 52.037 0.137 0.000 0.683 161 A CB 1.929 20.946 19.000 0.028 0.000 1.281 161 A HN 0.343 nan 8.150 nan 0.000 0.416 162 V N 1.469 121.484 119.914 0.169 0.000 2.711 162 V HA 0.705 4.825 4.120 -0.000 0.000 0.304 162 V C -2.893 173.256 176.094 0.092 0.000 1.097 162 V CA -1.920 60.432 62.300 0.087 0.000 0.906 162 V CB 2.598 34.491 31.823 0.117 0.000 1.015 162 V HN 0.790 nan 8.190 nan 0.000 0.427 163 P HA 0.471 nan 4.420 nan 0.000 0.279 163 P C -0.946 176.389 177.300 0.059 0.000 1.239 163 P CA -0.043 63.073 63.100 0.027 0.000 0.789 163 P CB 1.026 32.717 31.700 -0.014 0.000 0.933 164 I N 2.422 123.032 120.570 0.066 0.000 2.468 164 I HA 0.232 4.402 4.170 -0.000 0.000 0.285 164 I C 0.978 177.230 176.117 0.225 0.000 1.039 164 I CA -0.242 61.134 61.300 0.127 0.000 1.074 164 I CB 2.287 40.355 38.000 0.113 0.000 1.228 164 I HN 0.291 nan 8.210 nan 0.000 0.436 165 E N 3.603 123.914 120.200 0.185 0.000 2.460 165 E HA 0.103 4.452 4.350 -0.000 0.000 0.200 165 E C 1.345 177.884 176.600 -0.101 0.000 1.011 165 E CA -0.146 56.332 56.400 0.130 0.000 0.912 165 E CB 0.658 30.405 29.700 0.078 0.000 0.953 165 E HN 0.776 nan 8.360 nan 0.000 0.494 166 G N 1.975 110.753 108.800 -0.036 0.000 3.101 166 G HA2 0.305 4.265 3.960 -0.000 0.000 0.272 166 G HA3 0.305 4.265 3.960 -0.000 0.000 0.272 166 G C -0.468 174.138 174.900 -0.491 0.000 0.801 166 G CA -0.043 44.883 45.100 -0.290 0.000 1.978 166 G HN 0.096 nan 8.290 nan 0.000 0.591 167 F N -1.092 118.271 119.950 -0.978 0.000 2.662 167 F HA 0.591 5.118 4.527 0.000 0.000 0.312 167 F C -1.286 174.173 175.800 -0.569 0.000 1.113 167 F CA -2.205 55.413 58.000 -0.638 0.000 0.951 167 F CB 1.562 40.446 39.000 -0.195 0.000 1.344 167 F HN 0.003 nan 8.300 nan 0.000 0.462 168 D N 1.627 122.020 120.400 -0.013 0.000 2.380 168 D HA 0.430 5.070 4.640 -0.000 0.000 0.230 168 D C 0.754 177.117 176.300 0.105 0.000 1.154 168 D CA 0.187 54.238 54.000 0.085 0.000 0.859 168 D CB 1.767 42.734 40.800 0.279 0.000 1.045 168 D HN 0.834 nan 8.370 nan 0.000 0.495 169 A N 3.780 126.541 122.820 -0.098 0.000 2.014 169 A HA 0.063 4.383 4.320 -0.000 0.000 0.218 169 A C 2.058 179.729 177.584 0.144 0.000 1.163 169 A CA 1.325 53.421 52.037 0.099 0.000 0.652 169 A CB -0.213 18.756 19.000 -0.052 0.000 0.808 169 A HN 0.609 nan 8.150 nan 0.000 0.449 170 A N 0.258 123.132 122.820 0.090 0.000 1.902 170 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 170 A C 2.090 179.742 177.584 0.113 0.000 1.181 170 A CA 1.558 53.649 52.037 0.090 0.000 0.623 170 A CB -0.548 18.492 19.000 0.066 0.000 0.818 170 A HN 0.492 nan 8.150 nan 0.000 0.443 171 I N -1.123 119.528 120.570 0.135 0.000 2.202 171 I HA -0.203 3.967 4.170 -0.000 0.000 0.242 171 I C 2.411 178.628 176.117 0.166 0.000 1.091 171 I CA 1.053 62.435 61.300 0.137 0.000 1.368 171 I CB -0.239 37.851 38.000 0.149 0.000 1.058 171 I HN 0.348 nan 8.210 nan 0.000 0.410 172 L N 0.876 122.241 121.223 0.236 0.000 2.046 172 L HA -0.236 4.104 4.340 -0.000 0.000 0.208 172 L C 1.903 178.939 176.870 0.277 0.000 1.077 172 L CA 2.007 57.014 54.840 0.279 0.000 0.747 172 L CB -0.817 41.420 42.059 0.297 0.000 0.896 172 L HN 0.175 nan 8.230 nan 0.000 0.432 173 D N -0.308 120.221 120.400 0.214 0.000 2.117 173 D HA -0.147 4.493 4.640 -0.000 0.000 0.197 173 D C 2.217 178.603 176.300 0.143 0.000 0.987 173 D CA 1.531 55.634 54.000 0.173 0.000 0.829 173 D CB -0.236 40.642 40.800 0.130 0.000 0.961 173 D HN 0.459 nan 8.370 nan 0.000 0.460 174 A N 0.719 123.604 122.820 0.109 0.000 1.902 174 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 174 A C 2.126 179.724 177.584 0.025 0.000 1.181 174 A CA 1.857 53.930 52.037 0.061 0.000 0.623 174 A CB -0.538 18.491 19.000 0.047 0.000 0.818 174 A HN 0.147 nan 8.150 nan 0.000 0.443 175 E N -0.792 119.421 120.200 0.021 0.000 2.110 175 E HA -0.127 4.223 4.350 -0.000 0.000 0.193 175 E C 0.788 177.169 176.600 -0.365 0.000 0.988 175 E CA 1.312 57.618 56.400 -0.157 0.000 0.804 175 E CB -0.326 29.287 29.700 -0.145 0.000 0.745 175 E HN 0.601 nan 8.360 nan 0.000 0.458 176 F N -0.931 119.020 119.950 0.001 0.000 2.654 176 F HA 0.364 4.891 4.527 -0.000 0.000 0.303 176 F C 1.291 177.082 175.800 -0.016 0.000 1.099 176 F CA 0.206 58.197 58.000 -0.015 0.000 1.270 176 F CB 0.881 39.864 39.000 -0.029 0.000 1.024 176 F HN 0.117 nan 8.300 nan 0.000 0.548 177 G N 1.002 109.861 108.800 0.099 0.000 2.341 177 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.292 177 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.292 177 G C 0.979 175.928 174.900 0.082 0.000 1.021 177 G CA 0.328 45.468 45.100 0.067 0.000 0.905 177 G HN 0.291 nan 8.290 nan 0.000 0.508 178 L N -0.426 120.862 121.223 0.108 0.000 2.109 178 L HA 0.076 4.416 4.340 -0.000 0.000 0.207 178 L C 2.780 179.710 176.870 0.100 0.000 1.086 178 L CA 2.113 57.018 54.840 0.110 0.000 0.760 178 L CB -0.451 41.679 42.059 0.119 0.000 0.910 178 L HN 0.247 nan 8.230 nan 0.000 0.437 179 K N 0.223 120.665 120.400 0.069 0.000 2.026 179 K HA -0.170 4.150 4.320 -0.000 0.000 0.208 179 K C 1.796 178.403 176.600 0.012 0.000 1.048 179 K CA 1.542 57.849 56.287 0.035 0.000 0.929 179 K CB -0.430 32.089 32.500 0.031 0.000 0.713 179 K HN 0.601 nan 8.250 nan 0.000 0.439 180 E N 1.085 121.297 120.200 0.020 0.000 2.338 180 E HA -0.148 4.202 4.350 -0.000 0.000 0.197 180 E C 1.244 177.851 176.600 0.011 0.000 1.007 180 E CA 0.960 57.366 56.400 0.010 0.000 0.849 180 E CB -0.104 29.604 29.700 0.014 0.000 0.774 180 E HN 0.226 nan 8.360 nan 0.000 0.506 181 K N 0.100 120.522 120.400 0.037 0.000 2.418 181 K HA 0.072 4.392 4.320 -0.000 0.000 0.195 181 K C 0.903 177.496 176.600 -0.013 0.000 1.035 181 K CA 0.523 56.851 56.287 0.069 0.000 1.003 181 K CB 0.375 32.957 32.500 0.137 0.000 0.793 181 K HN 0.344 nan 8.250 nan 0.000 0.494 182 G N 0.567 109.290 108.800 -0.128 0.000 2.131 182 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.201 182 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.201 182 G C -0.593 173.897 174.900 -0.683 0.000 1.000 182 G CA -0.423 44.438 45.100 -0.398 0.000 0.680 182 G HN 0.214 nan 8.290 nan 0.000 0.514 183 Y N -1.121 119.117 120.300 -0.104 0.000 2.609 183 Y HA 0.814 5.364 4.550 0.000 0.000 0.342 183 Y C 0.337 176.209 175.900 -0.047 0.000 1.058 183 Y CA -0.410 57.629 58.100 -0.103 0.000 1.055 183 Y CB 2.406 40.784 38.460 -0.136 0.000 1.292 183 Y HN 0.205 nan 8.280 nan 0.000 0.476 184 T N 0.927 115.574 114.554 0.155 0.000 2.956 184 T HA 0.456 4.806 4.350 -0.000 0.000 0.312 184 T C -1.208 173.576 174.700 0.140 0.000 1.151 184 T CA -0.833 61.340 62.100 0.122 0.000 1.024 184 T CB 0.641 69.558 68.868 0.082 0.000 1.140 184 T HN 0.714 nan 8.240 nan 0.000 0.473 185 S N 4.263 120.062 115.700 0.165 0.000 2.565 185 S HA 0.565 5.035 4.470 -0.000 0.000 0.274 185 S C 0.804 175.596 174.600 0.320 0.000 1.309 185 S CA -0.747 57.578 58.200 0.209 0.000 1.043 185 S CB 0.865 64.198 63.200 0.222 0.000 0.939 185 S HN 0.675 nan 8.310 nan 0.000 0.504 186 L N 1.568 122.984 121.223 0.321 0.000 2.641 186 L HA 0.374 4.714 4.340 -0.000 0.000 0.207 186 L C -0.657 176.425 176.870 0.354 0.000 1.049 186 L CA -0.002 55.020 54.840 0.302 0.000 0.866 186 L CB 0.386 42.564 42.059 0.198 0.000 1.264 186 L HN 0.512 nan 8.230 nan 0.000 0.483 187 V N 0.593 120.615 119.914 0.179 0.000 2.686 187 V HA 0.408 4.528 4.120 -0.000 0.000 0.306 187 V C -0.588 175.487 176.094 -0.032 0.000 1.065 187 V CA -0.699 61.638 62.300 0.062 0.000 0.894 187 V CB 2.602 34.238 31.823 -0.311 0.000 1.004 187 V HN -0.191 nan 8.190 nan 0.000 0.424 188 V N 4.613 124.424 119.914 -0.172 0.000 2.398 188 V HA 0.498 4.618 4.120 -0.000 0.000 0.286 188 V C -0.274 175.799 176.094 -0.035 0.000 1.026 188 V CA -0.480 61.689 62.300 -0.219 0.000 0.868 188 V CB 1.890 33.421 31.823 -0.486 0.000 0.982 188 V HN 0.642 nan 8.190 nan 0.000 0.443 189 V N 7.385 127.332 119.914 0.054 0.000 2.289 189 V HA 0.319 4.439 4.120 -0.000 0.000 0.272 189 V C -2.509 173.634 176.094 0.082 0.000 1.026 189 V CA -1.852 60.526 62.300 0.130 0.000 0.807 189 V CB 1.394 33.411 31.823 0.323 0.000 1.044 189 V HN 0.724 nan 8.190 nan 0.000 0.443 190 P HA 0.258 nan 4.420 nan 0.000 0.271 190 P C -0.666 176.580 177.300 -0.091 0.000 1.216 190 P CA 0.165 63.176 63.100 -0.148 0.000 0.771 190 P CB 1.029 32.559 31.700 -0.284 0.000 0.864 191 V N 2.596 122.409 119.914 -0.169 0.000 2.789 191 V HA 0.905 5.025 4.120 -0.000 0.000 0.311 191 V C 0.578 176.596 176.094 -0.126 0.000 1.073 191 V CA 0.018 62.293 62.300 -0.041 0.000 0.921 191 V CB 1.690 33.524 31.823 0.018 0.000 1.009 191 V HN 0.891 nan 8.190 nan 0.000 0.426 192 G N 2.773 111.582 108.800 0.015 0.000 2.552 192 G HA2 0.350 4.310 3.960 -0.000 0.000 0.137 192 G HA3 0.350 4.310 3.960 -0.000 0.000 0.137 192 G C -1.645 173.167 174.900 -0.148 0.000 1.135 192 G CA -0.586 44.481 45.100 -0.056 0.000 1.047 192 G HN 0.687 nan 8.290 nan 0.000 0.501 193 H N 0.571 119.823 119.070 0.304 0.000 2.589 193 H HA 0.526 5.082 4.556 0.000 0.000 0.351 193 H C -0.008 175.390 175.328 0.117 0.000 1.074 193 H CA -0.715 55.420 56.048 0.145 0.000 1.203 193 H CB 1.392 31.171 29.762 0.029 0.000 1.558 193 H HN 0.759 nan 8.280 nan 0.000 0.522 194 H N 1.095 120.210 119.070 0.074 0.000 2.690 194 H HA 0.243 4.799 4.556 0.000 0.000 0.365 194 H C -0.146 175.193 175.328 0.018 0.000 1.142 194 H CA -0.365 55.630 56.048 -0.087 0.000 1.417 194 H CB 1.030 30.732 29.762 -0.100 0.000 1.446 194 H HN 0.604 nan 8.280 nan 0.000 0.599 195 S N 1.690 117.422 115.700 0.053 0.000 2.672 195 S HA 0.087 4.557 4.470 -0.000 0.000 0.276 195 S C 1.153 175.820 174.600 0.111 0.000 1.207 195 S CA -0.366 57.853 58.200 0.032 0.000 1.002 195 S CB 1.529 64.766 63.200 0.062 0.000 0.998 195 S HN 0.560 nan 8.310 nan 0.000 0.542 196 V N 1.152 121.101 119.914 0.059 0.000 2.913 196 V HA -0.056 4.064 4.120 -0.000 0.000 0.260 196 V C 1.796 177.942 176.094 0.088 0.000 1.098 196 V CA 1.912 64.260 62.300 0.079 0.000 1.121 196 V CB -1.009 30.836 31.823 0.036 0.000 0.714 196 V HN 0.945 nan 8.190 nan 0.000 0.487 197 E N -0.320 119.932 120.200 0.085 0.000 2.476 197 E HA -0.004 4.346 4.350 -0.000 0.000 0.191 197 E C 0.320 176.992 176.600 0.120 0.000 1.064 197 E CA -0.041 56.415 56.400 0.093 0.000 0.866 197 E CB 0.037 29.785 29.700 0.079 0.000 0.952 197 E HN 0.483 nan 8.360 nan 0.000 0.492 198 D N 0.867 121.324 120.400 0.094 0.000 2.416 198 D HA -0.061 4.579 4.640 -0.000 0.000 0.240 198 D C 0.840 177.100 176.300 -0.066 0.000 1.250 198 D CA -0.364 53.640 54.000 0.008 0.000 0.967 198 D CB 0.001 40.794 40.800 -0.013 0.000 1.059 198 D HN 0.099 nan 8.370 nan 0.000 0.512 199 F N 3.253 123.194 119.950 -0.015 0.000 2.202 199 F HA -0.153 4.374 4.527 -0.001 0.000 0.301 199 F C 1.554 177.308 175.800 -0.075 0.000 1.082 199 F CA 0.788 58.770 58.000 -0.032 0.000 1.313 199 F CB -0.778 38.219 39.000 -0.005 0.000 1.024 199 F HN 0.222 nan 8.300 nan 0.000 0.495 200 N N 0.905 118.945 118.700 -1.100 0.000 2.512 200 N HA 0.001 4.741 4.740 -0.000 0.000 0.183 200 N C 1.751 176.864 175.510 -0.663 0.000 1.073 200 N CA 0.895 53.443 53.050 -0.837 0.000 0.911 200 N CB -0.309 37.664 38.487 -0.856 0.000 0.964 200 N HN 0.443 nan 8.380 nan 0.000 0.447 201 A N -0.887 121.462 122.820 -0.784 0.000 2.015 201 A HA -0.071 4.249 4.320 -0.000 0.000 0.219 201 A C 1.941 179.176 177.584 -0.580 0.000 1.163 201 A CA 1.911 53.274 52.037 -1.123 0.000 0.646 201 A CB -0.588 17.853 19.000 -0.930 0.000 0.806 201 A HN 0.476 nan 8.150 nan 0.000 0.448 202 T N -3.540 110.819 114.554 -0.326 0.000 3.044 202 T HA 0.444 4.794 4.350 -0.000 0.000 0.260 202 T C 0.396 175.033 174.700 -0.105 0.000 1.019 202 T CA -0.358 61.639 62.100 -0.171 0.000 0.921 202 T CB -0.247 68.568 68.868 -0.088 0.000 1.053 202 T HN 0.153 nan 8.240 nan 0.000 0.533 203 L N 2.940 124.101 121.223 -0.103 0.000 2.416 203 L HA 0.349 4.689 4.340 -0.000 0.000 0.272 203 L C -1.954 174.888 176.870 -0.047 0.000 1.161 203 L CA -2.061 52.763 54.840 -0.027 0.000 0.845 203 L CB 0.475 42.555 42.059 0.036 0.000 1.119 203 L HN 0.064 nan 8.230 nan 0.000 0.464 204 P HA 0.003 nan 4.420 nan 0.000 0.266 204 P C -0.714 176.579 177.300 -0.012 0.000 1.195 204 P CA -0.028 63.061 63.100 -0.018 0.000 0.768 204 P CB 0.417 32.116 31.700 -0.003 0.000 0.838 205 K N 1.524 121.914 120.400 -0.016 0.000 2.237 205 K HA 0.370 4.690 4.320 -0.000 0.000 0.270 205 K C -0.254 176.349 176.600 0.005 0.000 1.015 205 K CA -0.227 56.058 56.287 -0.005 0.000 0.949 205 K CB 0.328 32.824 32.500 -0.005 0.000 0.976 205 K HN 0.383 nan 8.250 nan 0.000 0.472 206 S N 3.118 118.825 115.700 0.012 0.000 2.647 206 S HA 0.513 4.983 4.470 -0.000 0.000 0.300 206 S C -1.431 173.178 174.600 0.015 0.000 1.129 206 S CA -0.942 57.267 58.200 0.015 0.000 1.029 206 S CB 0.671 63.883 63.200 0.020 0.000 1.007 206 S HN 0.567 nan 8.310 nan 0.000 0.484 207 R N 3.052 123.560 120.500 0.013 0.000 2.771 207 R HA 0.463 4.803 4.340 -0.000 0.000 0.274 207 R C -0.738 175.570 176.300 0.013 0.000 0.987 207 R CA -0.858 55.251 56.100 0.014 0.000 0.908 207 R CB 1.104 31.411 30.300 0.012 0.000 1.213 207 R HN 0.676 nan 8.270 nan 0.000 0.468 208 L N 3.673 124.905 121.223 0.014 0.000 2.514 208 L HA 0.100 4.440 4.340 -0.000 0.000 0.280 208 L C -1.453 175.424 176.870 0.011 0.000 1.223 208 L CA -1.123 53.725 54.840 0.012 0.000 0.864 208 L CB -0.086 41.981 42.059 0.013 0.000 1.118 208 L HN 0.253 nan 8.230 nan 0.000 0.494 209 P HA 0.035 nan 4.420 nan 0.000 0.272 209 P C -0.282 177.024 177.300 0.010 0.000 1.223 209 P CA -0.304 62.801 63.100 0.009 0.000 0.784 209 P CB 0.607 32.312 31.700 0.008 0.000 0.923 210 Q N 1.086 120.892 119.800 0.010 0.000 2.364 210 Q HA -0.156 4.184 4.340 -0.000 0.000 0.209 210 Q C 1.719 177.725 176.000 0.010 0.000 0.977 210 Q CA 1.105 56.914 55.803 0.010 0.000 0.885 210 Q CB -0.311 28.433 28.738 0.010 0.000 0.941 210 Q HN 0.559 nan 8.270 nan 0.000 0.464 211 N N 0.823 119.529 118.700 0.009 0.000 2.453 211 N HA -0.141 4.599 4.740 -0.000 0.000 0.183 211 N C 1.327 176.843 175.510 0.009 0.000 1.041 211 N CA 1.040 54.095 53.050 0.009 0.000 0.900 211 N CB -0.069 38.422 38.487 0.008 0.000 0.961 211 N HN 0.336 nan 8.380 nan 0.000 0.443 212 I N 0.653 121.229 120.570 0.010 0.000 2.429 212 I HA -0.105 4.065 4.170 -0.000 0.000 0.247 212 I C 2.026 178.150 176.117 0.011 0.000 1.099 212 I CA 1.466 62.772 61.300 0.010 0.000 1.422 212 I CB -0.289 37.717 38.000 0.010 0.000 1.112 212 I HN 0.243 nan 8.210 nan 0.000 0.430 213 T N -1.338 113.223 114.554 0.012 0.000 3.065 213 T HA 0.203 4.553 4.350 -0.000 0.000 0.252 213 T C 0.380 175.089 174.700 0.014 0.000 1.099 213 T CA 0.088 62.196 62.100 0.013 0.000 1.063 213 T CB 0.037 68.914 68.868 0.014 0.000 0.948 213 T HN 0.083 nan 8.240 nan 0.000 0.506 214 L N 1.257 122.488 121.223 0.013 0.000 2.385 214 L HA 0.613 4.953 4.340 -0.000 0.000 0.273 214 L C -1.355 175.523 176.870 0.013 0.000 0.990 214 L CA -0.397 54.451 54.840 0.014 0.000 0.821 214 L CB 2.391 44.458 42.059 0.014 0.000 1.279 214 L HN -0.042 nan 8.230 nan 0.000 0.412 215 T N 3.366 117.929 114.554 0.014 0.000 2.809 215 T HA 0.391 4.741 4.350 -0.000 0.000 0.284 215 T C -0.916 173.793 174.700 0.014 0.000 0.992 215 T CA -0.511 61.597 62.100 0.013 0.000 0.957 215 T CB 1.237 70.113 68.868 0.014 0.000 0.942 215 T HN 0.525 nan 8.240 nan 0.000 0.439 216 E N 2.114 122.321 120.200 0.013 0.000 2.197 216 E HA 0.608 4.958 4.350 -0.000 0.000 0.281 216 E C -0.114 176.493 176.600 0.012 0.000 0.995 216 E CA -0.810 55.597 56.400 0.013 0.000 0.808 216 E CB 1.707 31.414 29.700 0.011 0.000 1.093 216 E HN 0.471 nan 8.360 nan 0.000 0.394 217 V N 0.000 119.922 119.914 0.013 0.000 2.409 217 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 217 V CA 0.000 62.308 62.300 0.013 0.000 1.235 217 V CB 0.000 31.831 31.823 0.014 0.000 1.184 217 V HN 0.000 nan 8.190 nan 0.000 0.556