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 1avn_1_A DATA FIRST_RESID 4 DATA SEQUENCE HWGYGKHNGP EHWHKDFPIA KGERQSPVDI DTHTAKYDPS LKPLSVSYDQ DATA SEQUENCE ATSLRILNNG HAFNVEFDDS QDKAVLKGGP LDGTYRLIQF HFHWGSLDGQ DATA SEQUENCE GSEHTVDKKK YAAELHLVHW NTXKYGDFGK AVQQPDGLAV LGIFLKVGSA DATA SEQUENCE KPGLQKVVDV LDSIKTKGKS ADFTNFDPRG LLPESLDYWT YPGSLTTPPL DATA SEQUENCE LECVTWIVLK EPISVSSEQV LKFRKLNFNG EGEPEELMVD NWRPAQPLKN DATA SEQUENCE RQIKASFK 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.297 175.328 -0.052 0.000 0.993 4 H CA 0.000 56.026 56.048 -0.037 0.000 1.023 4 H CB 0.000 nan 29.762 nan 0.000 1.292 5 W N 2.366 123.646 121.300 -0.033 0.000 2.148 5 W HA 0.587 5.264 4.660 0.029 0.000 0.347 5 W C 0.288 176.724 176.519 -0.139 0.000 1.288 5 W CA 0.550 57.855 57.345 -0.067 0.000 1.252 5 W CB -0.064 29.218 29.460 -0.296 0.000 1.156 5 W HN 1.407 nan 8.180 nan 0.000 0.580 6 G N 1.412 110.161 108.800 -0.085 0.000 2.677 6 G HA2 0.381 4.339 3.960 -0.003 0.000 0.283 6 G HA3 0.381 4.339 3.960 -0.003 0.000 0.283 6 G C -1.747 172.996 174.900 -0.262 0.000 1.221 6 G CA -0.695 44.161 45.100 -0.407 0.000 0.851 6 G HN 0.463 nan 8.290 nan 0.000 0.504 7 Y N 0.684 120.902 120.300 -0.137 0.000 2.588 7 Y HA 0.434 4.975 4.550 -0.016 0.000 0.247 7 Y C 1.632 177.450 175.900 -0.136 0.000 1.157 7 Y CA -0.087 57.969 58.100 -0.073 0.000 1.215 7 Y CB 1.029 39.442 38.460 -0.079 0.000 1.245 7 Y HN 0.671 nan 8.280 nan 0.000 0.534 8 G N 0.076 108.841 108.800 -0.057 0.000 2.535 8 G HA2 0.107 4.065 3.960 -0.003 0.000 0.282 8 G HA3 0.107 4.065 3.960 -0.003 0.000 0.282 8 G C 0.899 175.752 174.900 -0.078 0.000 1.350 8 G CA -0.225 44.846 45.100 -0.049 0.000 1.039 8 G HN 0.038 nan 8.290 nan 0.000 0.509 9 K N -0.982 119.345 120.400 -0.123 0.000 2.155 9 K HA -0.022 4.296 4.320 -0.003 0.000 0.203 9 K C 1.984 178.361 176.600 -0.371 0.000 1.052 9 K CA 1.559 57.703 56.287 -0.239 0.000 0.948 9 K CB -0.477 31.814 32.500 -0.348 0.000 0.728 9 K HN 0.633 nan 8.250 nan 0.000 0.448 10 H N -0.948 118.046 119.070 -0.126 0.000 2.563 10 H HA 0.145 4.697 4.556 -0.006 0.000 0.264 10 H C 0.228 175.161 175.328 -0.658 0.000 0.957 10 H CA 0.886 56.730 56.048 -0.340 0.000 1.173 10 H CB 0.252 29.901 29.762 -0.188 0.000 1.420 10 H HN 0.349 nan 8.280 nan 0.000 0.551 11 N N -0.307 118.237 118.700 -0.260 0.000 2.240 11 N HA 0.102 4.840 4.740 -0.003 0.000 0.240 11 N C 0.577 176.149 175.510 0.103 0.000 1.277 11 N CA 0.110 53.098 53.050 -0.105 0.000 0.873 11 N CB -0.004 38.460 38.487 -0.038 0.000 1.222 11 N HN 0.130 nan 8.380 nan 0.000 0.507 12 G N 1.275 110.094 108.800 0.031 0.000 2.651 12 G HA2 0.296 4.254 3.960 -0.003 0.000 0.260 12 G HA3 0.296 4.254 3.960 -0.003 0.000 0.260 12 G C -1.418 173.189 174.900 -0.489 0.000 1.216 12 G CA -1.043 44.005 45.100 -0.086 0.000 0.913 12 G HN -0.058 nan 8.290 nan 0.000 0.535 13 P HA -0.069 nan 4.420 nan 0.000 0.217 13 P C 1.786 178.611 177.300 -0.790 0.000 1.148 13 P CA 2.179 64.254 63.100 -1.708 0.000 0.834 13 P CB 0.020 31.007 31.700 -1.188 0.000 0.783 14 E N -0.849 119.118 120.200 -0.388 0.000 2.338 14 E HA -0.212 4.136 4.350 -0.003 0.000 0.197 14 E C 1.671 178.199 176.600 -0.121 0.000 1.007 14 E CA 1.110 57.376 56.400 -0.224 0.000 0.849 14 E CB -1.447 nan 29.700 nan 0.000 0.774 14 E HN 0.513 nan 8.360 nan 0.000 0.506 15 H N -2.655 116.402 119.070 -0.023 0.000 2.740 15 H HA 0.035 4.590 4.556 -0.001 0.000 0.265 15 H C 1.256 176.681 175.328 0.162 0.000 0.978 15 H CA 0.013 56.110 56.048 0.080 0.000 1.198 15 H CB 0.302 30.108 29.762 0.073 0.000 1.467 15 H HN 0.518 nan 8.280 nan 0.000 0.511 16 W N 1.867 123.279 121.300 0.187 0.000 2.364 16 W HA -0.138 4.520 4.660 -0.002 0.000 0.281 16 W C 2.316 178.928 176.519 0.156 0.000 1.219 16 W CA 1.316 58.764 57.345 0.171 0.000 1.220 16 W CB -1.146 28.369 29.460 0.092 0.000 1.127 16 W HN 0.586 nan 8.180 nan 0.000 0.556 17 H N -0.655 118.589 119.070 0.289 0.000 2.421 17 H HA -0.050 4.505 4.556 -0.003 0.000 0.298 17 H C 1.858 177.246 175.328 0.100 0.000 1.087 17 H CA 1.890 58.040 56.048 0.170 0.000 1.330 17 H CB -0.637 29.177 29.762 0.086 0.000 1.388 17 H HN 0.013 nan 8.280 nan 0.000 0.526 18 K N 0.107 120.169 120.400 -0.563 0.000 2.097 18 K HA -0.116 4.202 4.320 -0.003 0.000 0.206 18 K C 1.237 177.701 176.600 -0.227 0.000 1.049 18 K CA 1.571 57.636 56.287 -0.369 0.000 0.933 18 K CB 0.132 32.438 32.500 -0.322 0.000 0.717 18 K HN 0.447 nan 8.250 nan 0.000 0.442 19 D N -0.792 119.448 120.400 -0.266 0.000 2.338 19 D HA 0.036 4.674 4.640 -0.003 0.000 0.208 19 D C -0.279 175.458 176.300 -0.939 0.000 0.997 19 D CA 0.671 54.312 54.000 -0.598 0.000 0.880 19 D CB 0.464 40.764 40.800 -0.834 0.000 0.980 19 D HN 0.040 nan 8.370 nan 0.000 0.509 20 F N 0.335 120.276 119.950 -0.015 0.000 2.564 20 F HA 0.311 4.836 4.527 -0.005 0.000 0.368 20 F C -1.854 173.968 175.800 0.037 0.000 1.127 20 F CA -2.033 55.953 58.000 -0.023 0.000 1.170 20 F CB 1.842 40.784 39.000 -0.097 0.000 1.397 20 F HN -0.242 nan 8.300 nan 0.000 0.493 21 P HA -0.161 nan 4.420 nan 0.000 0.219 21 P C 1.984 179.363 177.300 0.132 0.000 1.146 21 P CA 1.107 64.280 63.100 0.121 0.000 0.808 21 P CB 0.450 32.188 31.700 0.064 0.000 0.779 22 I N -0.680 119.967 120.570 0.129 0.000 2.700 22 I HA -0.240 3.928 4.170 -0.003 0.000 0.261 22 I C 1.844 178.035 176.117 0.123 0.000 1.219 22 I CA 0.708 62.072 61.300 0.107 0.000 1.463 22 I CB -0.226 37.827 38.000 0.089 0.000 1.092 22 I HN -0.093 nan 8.210 nan 0.000 0.452 23 A N 0.279 123.203 122.820 0.174 0.000 2.084 23 A HA -0.227 4.091 4.320 -0.003 0.000 0.221 23 A C 1.998 179.657 177.584 0.125 0.000 1.161 23 A CA 1.532 53.681 52.037 0.187 0.000 0.653 23 A CB -0.347 18.825 19.000 0.285 0.000 0.802 23 A HN 0.473 nan 8.150 nan 0.000 0.457 24 K N -0.413 120.046 120.400 0.097 0.000 2.514 24 K HA 0.214 4.532 4.320 -0.003 0.000 0.207 24 K C 0.920 177.547 176.600 0.046 0.000 1.035 24 K CA 0.191 56.507 56.287 0.047 0.000 1.113 24 K CB 0.627 33.140 32.500 0.021 0.000 0.846 24 K HN 0.393 nan 8.250 nan 0.000 0.491 25 G N 0.898 109.736 108.800 0.063 0.000 2.516 25 G HA2 -0.022 3.936 3.960 -0.003 0.000 0.276 25 G HA3 -0.022 3.936 3.960 -0.003 0.000 0.276 25 G C 0.587 175.520 174.900 0.054 0.000 1.390 25 G CA -0.270 44.864 45.100 0.056 0.000 1.050 25 G HN 0.058 nan 8.290 nan 0.000 0.519 26 E N -0.471 119.762 120.200 0.055 0.000 2.442 26 E HA -0.015 4.333 4.350 -0.003 0.000 0.195 26 E C 1.307 177.956 176.600 0.082 0.000 1.030 26 E CA 0.314 56.749 56.400 0.058 0.000 0.869 26 E CB 0.269 29.999 29.700 0.050 0.000 0.857 26 E HN 0.625 nan 8.360 nan 0.000 0.505 27 R N 0.583 121.144 120.500 0.101 0.000 2.718 27 R HA 0.270 4.608 4.340 -0.003 0.000 0.307 27 R C -0.091 176.315 176.300 0.178 0.000 1.244 27 R CA -0.405 55.784 56.100 0.148 0.000 1.348 27 R CB 0.376 30.767 30.300 0.152 0.000 1.304 27 R HN -0.218 nan 8.270 nan 0.000 0.663 28 Q N 0.887 120.777 119.800 0.149 0.000 2.312 28 Q HA 0.381 4.719 4.340 -0.003 0.000 0.236 28 Q C -0.400 175.711 176.000 0.184 0.000 0.965 28 Q CA -0.110 55.786 55.803 0.156 0.000 0.894 28 Q CB 2.009 30.813 28.738 0.110 0.000 1.225 28 Q HN 0.346 nan 8.270 nan 0.000 0.478 29 S N 1.862 117.672 115.700 0.184 0.000 2.599 29 S HA 0.902 5.370 4.470 -0.003 0.000 0.294 29 S C -2.635 171.969 174.600 0.008 0.000 1.094 29 S CA -1.009 57.259 58.200 0.113 0.000 0.931 29 S CB 2.844 66.168 63.200 0.207 0.000 1.093 29 S HN 0.613 nan 8.310 nan 0.000 0.488 30 P HA -0.046 nan 4.420 nan 0.000 0.419 30 P C -2.096 174.966 177.300 -0.397 0.000 1.393 30 P CA -0.516 62.172 63.100 -0.687 0.000 1.596 30 P CB -0.567 30.686 31.700 -0.745 0.000 3.359 31 V N -2.725 116.931 119.914 -0.431 0.000 3.130 31 V HA 0.831 4.949 4.120 -0.003 0.000 0.310 31 V C -0.578 175.401 176.094 -0.191 0.000 1.158 31 V CA -0.773 61.363 62.300 -0.274 0.000 1.029 31 V CB 2.208 33.786 31.823 -0.408 0.000 1.057 31 V HN 0.624 nan 8.190 nan 0.000 0.436 32 D N 0.848 121.149 120.400 -0.164 0.000 2.277 32 D HA 0.447 5.085 4.640 -0.003 0.000 0.249 32 D C -0.464 175.725 176.300 -0.186 0.000 1.134 32 D CA -0.085 53.836 54.000 -0.133 0.000 0.863 32 D CB 0.940 41.671 40.800 -0.115 0.000 1.143 32 D HN 0.611 nan 8.370 nan 0.000 0.458 33 I N 3.641 124.077 120.570 -0.224 0.000 2.281 33 I HA 0.100 4.268 4.170 -0.003 0.000 0.293 33 I C 0.018 175.913 176.117 -0.369 0.000 1.085 33 I CA -0.485 60.578 61.300 -0.394 0.000 1.257 33 I CB 0.773 38.361 38.000 -0.687 0.000 1.430 33 I HN 0.375 nan 8.210 nan 0.000 0.489 34 D N 5.026 125.268 120.400 -0.264 0.000 2.352 34 D HA -0.001 4.637 4.640 -0.003 0.000 0.245 34 D C 1.448 177.637 176.300 -0.186 0.000 1.224 34 D CA -0.216 53.684 54.000 -0.168 0.000 0.879 34 D CB 1.115 41.860 40.800 -0.093 0.000 1.057 34 D HN 0.629 nan 8.370 nan 0.000 0.491 35 T N 1.234 115.658 114.554 -0.216 0.000 3.007 35 T HA -0.148 4.200 4.350 -0.003 0.000 0.270 35 T C 1.239 175.833 174.700 -0.177 0.000 1.107 35 T CA 0.937 62.929 62.100 -0.179 0.000 1.118 35 T CB -0.217 68.585 68.868 -0.109 0.000 0.889 35 T HN 0.462 nan 8.240 nan 0.000 0.506 36 H N -0.091 118.989 119.070 0.017 0.000 2.592 36 H HA 0.275 4.829 4.556 -0.003 0.000 0.265 36 H C 1.522 176.854 175.328 0.006 0.000 0.955 36 H CA 0.790 56.849 56.048 0.019 0.000 1.175 36 H CB 0.446 30.214 29.762 0.009 0.000 1.433 36 H HN 0.401 nan 8.280 nan 0.000 0.537 37 T N 0.009 114.609 114.554 0.077 0.000 3.023 37 T HA 0.291 4.639 4.350 -0.003 0.000 0.253 37 T C 0.903 175.617 174.700 0.024 0.000 1.038 37 T CA 0.015 62.140 62.100 0.042 0.000 0.962 37 T CB 0.247 69.127 68.868 0.020 0.000 1.018 37 T HN 0.274 nan 8.240 nan 0.000 0.521 38 A N 2.091 124.922 122.820 0.018 0.000 2.409 38 A HA 0.551 4.869 4.320 -0.003 0.000 0.262 38 A C 0.294 177.915 177.584 0.061 0.000 1.113 38 A CA -0.139 51.927 52.037 0.049 0.000 0.790 38 A CB 0.304 19.366 19.000 0.104 0.000 1.046 38 A HN 0.004 nan 8.150 nan 0.000 0.496 39 K N 2.193 122.628 120.400 0.058 0.000 2.182 39 K HA 0.283 4.601 4.320 -0.003 0.000 0.262 39 K C -1.055 175.569 176.600 0.039 0.000 0.957 39 K CA -0.826 55.489 56.287 0.047 0.000 0.842 39 K CB 0.701 33.224 32.500 0.037 0.000 1.099 39 K HN 0.610 nan 8.250 nan 0.000 0.438 40 Y N 2.702 122.941 120.300 -0.102 0.000 2.610 40 Y HA 0.066 4.614 4.550 -0.004 0.000 0.332 40 Y C -0.173 175.676 175.900 -0.084 0.000 1.201 40 Y CA 0.338 58.350 58.100 -0.147 0.000 1.465 40 Y CB 0.513 38.889 38.460 -0.140 0.000 1.283 40 Y HN 0.501 nan 8.280 nan 0.000 0.563 41 D N 8.425 128.422 120.400 -0.670 0.000 2.440 41 D HA 0.272 4.910 4.640 -0.003 0.000 0.252 41 D C -2.262 173.534 176.300 -0.839 0.000 1.180 41 D CA -2.139 51.532 54.000 -0.549 0.000 0.894 41 D CB 1.892 42.547 40.800 -0.242 0.000 1.111 41 D HN 0.328 nan 8.370 nan 0.000 0.544 42 P HA -0.066 nan 4.420 nan 0.000 0.225 42 P C 1.221 178.389 177.300 -0.220 0.000 1.156 42 P CA 0.550 63.329 63.100 -0.534 0.000 0.787 42 P CB 0.205 31.778 31.700 -0.212 0.000 0.802 43 S N -1.215 114.372 115.700 -0.188 0.000 2.561 43 S HA 0.023 4.491 4.470 -0.003 0.000 0.225 43 S C 0.744 175.301 174.600 -0.071 0.000 0.977 43 S CA -0.103 58.040 58.200 -0.096 0.000 0.926 43 S CB -1.116 62.041 63.200 -0.073 0.000 0.769 43 S HN 0.010 nan 8.310 nan 0.000 0.533 44 L N 2.186 123.350 121.223 -0.098 0.000 2.349 44 L HA 0.386 4.724 4.340 -0.003 0.000 0.275 44 L C 0.198 177.078 176.870 0.018 0.000 1.115 44 L CA -0.540 54.293 54.840 -0.013 0.000 0.820 44 L CB 1.007 43.069 42.059 0.005 0.000 1.135 44 L HN 0.138 nan 8.230 nan 0.000 0.445 45 K N 3.496 123.932 120.400 0.059 0.000 2.090 45 K HA 0.432 4.750 4.320 -0.003 0.000 0.249 45 K C -2.374 174.294 176.600 0.113 0.000 0.995 45 K CA -1.685 54.635 56.287 0.055 0.000 0.914 45 K CB 0.276 32.790 32.500 0.023 0.000 1.057 45 K HN 0.272 nan 8.250 nan 0.000 0.462 46 P HA 0.053 nan 4.420 nan 0.000 0.272 46 P C -0.567 176.766 177.300 0.056 0.000 1.223 46 P CA -0.259 62.906 63.100 0.108 0.000 0.784 46 P CB 0.478 32.208 31.700 0.049 0.000 0.923 47 L N 1.219 122.465 121.223 0.038 0.000 2.439 47 L HA 0.208 4.546 4.340 -0.003 0.000 0.269 47 L C 0.792 177.590 176.870 -0.120 0.000 1.179 47 L CA 0.282 55.047 54.840 -0.124 0.000 0.828 47 L CB 0.583 42.526 42.059 -0.193 0.000 1.106 47 L HN 0.360 nan 8.230 nan 0.000 0.467 48 S N 1.975 117.581 115.700 -0.157 0.000 2.566 48 S HA 0.468 4.936 4.470 -0.003 0.000 0.324 48 S C -0.721 173.747 174.600 -0.220 0.000 1.081 48 S CA -0.603 57.507 58.200 -0.150 0.000 1.105 48 S CB 0.888 64.022 63.200 -0.109 0.000 0.981 48 S HN 0.270 nan 8.310 nan 0.000 0.464 49 V N 5.179 124.928 119.914 -0.275 0.000 2.311 49 V HA 0.400 4.518 4.120 -0.003 0.000 0.275 49 V C -0.191 175.688 176.094 -0.358 0.000 1.022 49 V CA -0.567 61.457 62.300 -0.461 0.000 0.830 49 V CB 1.258 32.703 31.823 -0.630 0.000 1.012 49 V HN 0.859 nan 8.190 nan 0.000 0.452 50 S N 5.256 120.824 115.700 -0.220 0.000 2.475 50 S HA 0.424 4.892 4.470 -0.003 0.000 0.249 50 S C -0.091 174.593 174.600 0.140 0.000 1.298 50 S CA -0.418 57.751 58.200 -0.051 0.000 1.125 50 S CB 0.084 63.276 63.200 -0.013 0.000 1.054 50 S HN 0.644 nan 8.310 nan 0.000 0.484 51 Y N 1.860 122.133 120.300 -0.044 0.000 2.507 51 Y HA 0.101 4.651 4.550 -0.001 0.000 0.254 51 Y C 1.728 177.609 175.900 -0.032 0.000 1.171 51 Y CA -1.453 56.618 58.100 -0.048 0.000 1.238 51 Y CB -0.295 38.128 38.460 -0.062 0.000 1.148 51 Y HN 0.568 nan 8.280 nan 0.000 0.525 52 D N -0.627 119.843 120.400 0.117 0.000 2.221 52 D HA -0.177 4.460 4.640 -0.003 0.000 0.204 52 D C 0.879 177.209 176.300 0.050 0.000 0.982 52 D CA 1.027 55.063 54.000 0.060 0.000 0.857 52 D CB 0.045 40.864 40.800 0.032 0.000 0.934 52 D HN 0.250 nan 8.370 nan 0.000 0.475 53 Q N 0.259 120.092 119.800 0.056 0.000 2.188 53 Q HA 0.364 4.702 4.340 -0.003 0.000 0.212 53 Q C -0.004 176.034 176.000 0.063 0.000 0.846 53 Q CA -0.306 55.526 55.803 0.049 0.000 0.989 53 Q CB 0.910 29.672 28.738 0.040 0.000 1.114 53 Q HN 0.300 nan 8.270 nan 0.000 0.488 54 A N 0.989 123.850 122.820 0.067 0.000 2.540 54 A HA 0.195 4.513 4.320 -0.003 0.000 0.239 54 A C 0.105 177.804 177.584 0.192 0.000 1.061 54 A CA 0.619 52.721 52.037 0.110 0.000 0.758 54 A CB 0.205 19.231 19.000 0.042 0.000 0.991 54 A HN 0.087 nan 8.150 nan 0.000 0.502 55 T N 2.790 117.510 114.554 0.277 0.000 2.893 55 T HA 0.446 4.794 4.350 -0.003 0.000 0.324 55 T C 0.236 175.011 174.700 0.126 0.000 1.082 55 T CA -0.095 62.107 62.100 0.170 0.000 0.983 55 T CB 0.441 69.370 68.868 0.102 0.000 1.005 55 T HN 0.886 nan 8.240 nan 0.000 0.475 56 S N 3.365 119.032 115.700 -0.055 0.000 2.584 56 S HA 0.552 5.019 4.470 -0.003 0.000 0.273 56 S C 0.862 175.312 174.600 -0.250 0.000 1.311 56 S CA -0.872 57.028 58.200 -0.499 0.000 1.034 56 S CB 1.078 64.023 63.200 -0.425 0.000 0.939 56 S HN 0.575 nan 8.310 nan 0.000 0.513 57 L N 0.385 121.460 121.223 -0.246 0.000 2.586 57 L HA 0.478 4.816 4.340 -0.003 0.000 0.204 57 L C 1.225 178.060 176.870 -0.058 0.000 1.053 57 L CA 0.063 54.836 54.840 -0.113 0.000 0.856 57 L CB 0.123 42.135 42.059 -0.078 0.000 1.192 57 L HN 0.592 nan 8.230 nan 0.000 0.484 58 R N -0.376 120.084 120.500 -0.067 0.000 2.764 58 R HA 0.628 4.965 4.340 -0.003 0.000 0.270 58 R C -1.832 174.432 176.300 -0.061 0.000 1.014 58 R CA -0.637 55.451 56.100 -0.021 0.000 0.904 58 R CB 3.094 33.360 30.300 -0.057 0.000 1.236 58 R HN -0.025 nan 8.270 nan 0.000 0.466 59 I N 2.643 123.145 120.570 -0.114 0.000 2.498 59 I HA 0.524 4.692 4.170 -0.003 0.000 0.290 59 I C -1.884 174.132 176.117 -0.168 0.000 1.032 59 I CA -0.908 60.242 61.300 -0.249 0.000 1.073 59 I CB 1.686 39.334 38.000 -0.586 0.000 1.251 59 I HN 0.568 nan 8.210 nan 0.000 0.426 60 L N 7.549 128.704 121.223 -0.114 0.000 2.422 60 L HA 0.570 4.908 4.340 -0.003 0.000 0.264 60 L C -1.544 175.302 176.870 -0.040 0.000 0.984 60 L CA -0.364 54.428 54.840 -0.080 0.000 0.819 60 L CB 1.904 43.917 42.059 -0.075 0.000 1.330 60 L HN 0.662 nan 8.230 nan 0.000 0.410 61 N N 2.376 121.053 118.700 -0.038 0.000 2.439 61 N HA 0.186 4.924 4.740 -0.003 0.000 0.249 61 N C -0.336 175.144 175.510 -0.049 0.000 1.003 61 N CA -0.303 52.742 53.050 -0.008 0.000 0.942 61 N CB 0.755 39.239 38.487 -0.005 0.000 1.115 61 N HN 0.795 nan 8.380 nan 0.000 0.505 62 N N 2.932 121.563 118.700 -0.116 0.000 2.268 62 N HA 0.165 4.903 4.740 -0.003 0.000 0.204 62 N C 1.067 176.492 175.510 -0.140 0.000 1.124 62 N CA 0.274 53.227 53.050 -0.162 0.000 0.838 62 N CB 0.121 38.448 38.487 -0.266 0.000 0.994 62 N HN 0.650 nan 8.380 nan 0.000 0.489 63 G N 0.295 109.064 108.800 -0.052 0.000 2.199 63 G HA2 -0.354 3.604 3.960 -0.003 0.000 0.254 63 G HA3 -0.354 3.604 3.960 -0.003 0.000 0.254 63 G C 0.574 175.592 174.900 0.197 0.000 0.982 63 G CA 0.711 45.846 45.100 0.058 0.000 0.632 63 G HN 0.788 nan 8.290 nan 0.000 0.529 64 H N -2.036 117.134 119.070 0.167 0.000 3.794 64 H HA 0.781 5.346 4.556 0.016 0.000 0.258 64 H C 0.776 176.231 175.328 0.212 0.000 1.120 64 H CA 0.783 57.005 56.048 0.290 0.000 1.166 64 H CB 0.101 30.035 29.762 0.288 0.000 1.517 64 H HN 1.344 nan 8.280 nan 0.000 0.615 65 A N 0.593 123.370 122.820 -0.071 0.000 2.483 65 A HA 0.530 4.848 4.320 -0.003 0.000 0.306 65 A C -1.910 175.682 177.584 0.013 0.000 1.137 65 A CA -0.655 51.373 52.037 -0.015 0.000 0.626 65 A CB 0.438 19.358 19.000 -0.132 0.000 1.352 65 A HN 0.385 nan 8.150 nan 0.000 0.508 66 F N 0.072 120.056 119.950 0.057 0.000 2.520 66 F HA 0.751 5.263 4.527 -0.025 0.000 0.322 66 F C -0.495 175.278 175.800 -0.046 0.000 1.103 66 F CA -0.861 57.102 58.000 -0.062 0.000 0.926 66 F CB 1.319 40.234 39.000 -0.141 0.000 1.154 66 F HN 0.486 nan 8.300 nan 0.000 0.453 67 N N 2.128 120.828 118.700 0.001 0.000 2.372 67 N HA 0.551 5.289 4.740 -0.003 0.000 0.291 67 N C -1.570 173.839 175.510 -0.169 0.000 1.024 67 N CA -0.919 52.081 53.050 -0.085 0.000 0.873 67 N CB 2.570 41.005 38.487 -0.086 0.000 1.206 67 N HN 0.424 nan 8.380 nan 0.000 0.486 68 V N 2.354 122.021 119.914 -0.413 0.000 2.370 68 V HA 0.204 4.322 4.120 -0.003 0.000 0.279 68 V C -0.029 175.830 176.094 -0.392 0.000 1.029 68 V CA -0.392 61.595 62.300 -0.522 0.000 0.870 68 V CB 1.145 32.407 31.823 -0.935 0.000 0.984 68 V HN 0.648 nan 8.190 nan 0.000 0.451 69 E N 3.777 123.788 120.200 -0.315 0.000 2.204 69 E HA 0.583 4.931 4.350 -0.003 0.000 0.276 69 E C -1.383 174.984 176.600 -0.388 0.000 0.974 69 E CA -0.382 55.899 56.400 -0.198 0.000 0.815 69 E CB 1.893 31.518 29.700 -0.124 0.000 1.119 69 E HN 0.491 nan 8.360 nan 0.000 0.393 70 F N 0.645 120.586 119.950 -0.015 0.000 2.556 70 F HA 0.170 4.696 4.527 -0.002 0.000 0.327 70 F C 0.354 176.172 175.800 0.029 0.000 1.059 70 F CA -1.045 56.961 58.000 0.011 0.000 0.953 70 F CB 1.150 40.148 39.000 -0.004 0.000 1.227 70 F HN 0.305 nan 8.300 nan 0.000 0.478 71 D N 1.405 121.928 120.400 0.205 0.000 2.346 71 D HA 0.071 4.709 4.640 -0.003 0.000 0.260 71 D C -0.115 176.297 176.300 0.187 0.000 1.252 71 D CA -0.083 54.007 54.000 0.150 0.000 0.895 71 D CB 0.364 41.229 40.800 0.109 0.000 1.097 71 D HN 0.507 nan 8.370 nan 0.000 0.489 72 D N 1.135 121.663 120.400 0.213 0.000 2.643 72 D HA -0.029 4.608 4.640 -0.003 0.000 0.244 72 D C 0.626 177.098 176.300 0.287 0.000 1.257 72 D CA -0.243 53.914 54.000 0.263 0.000 0.831 72 D CB -0.367 40.700 40.800 0.446 0.000 1.043 72 D HN 0.192 nan 8.370 nan 0.000 0.488 73 S N -1.317 114.498 115.700 0.193 0.000 2.593 73 S HA 0.115 4.582 4.470 -0.003 0.000 0.217 73 S C 0.657 175.333 174.600 0.127 0.000 0.966 73 S CA -0.142 58.159 58.200 0.169 0.000 0.914 73 S CB 0.111 63.382 63.200 0.118 0.000 0.776 73 S HN 0.251 nan 8.310 nan 0.000 0.523 74 Q N 0.084 119.944 119.800 0.099 0.000 2.462 74 Q HA 0.335 4.673 4.340 -0.003 0.000 0.285 74 Q C -1.852 174.168 176.000 0.033 0.000 1.035 74 Q CA -0.845 54.994 55.803 0.060 0.000 0.799 74 Q CB 1.428 30.195 28.738 0.049 0.000 1.452 74 Q HN 0.037 nan 8.270 nan 0.000 0.404 75 D N 1.659 122.062 120.400 0.005 0.000 2.671 75 D HA 0.054 4.692 4.640 -0.003 0.000 0.228 75 D C 0.207 176.510 176.300 0.006 0.000 1.102 75 D CA 0.514 54.504 54.000 -0.017 0.000 1.044 75 D CB 0.321 41.101 40.800 -0.033 0.000 1.113 75 D HN 0.282 nan 8.370 nan 0.000 0.480 76 K N 0.162 120.575 120.400 0.022 0.000 2.128 76 K HA 0.190 4.508 4.320 -0.003 0.000 0.202 76 K C 0.652 177.278 176.600 0.043 0.000 1.050 76 K CA 0.434 56.743 56.287 0.037 0.000 0.966 76 K CB 0.612 33.144 32.500 0.054 0.000 0.759 76 K HN 0.120 nan 8.250 nan 0.000 0.454 77 A N 1.666 124.502 122.820 0.026 0.000 2.466 77 A HA 0.473 4.791 4.320 -0.003 0.000 0.291 77 A C -0.641 177.026 177.584 0.138 0.000 1.234 77 A CA -0.689 51.379 52.037 0.052 0.000 0.752 77 A CB 0.570 19.418 19.000 -0.253 0.000 1.153 77 A HN 0.019 nan 8.150 nan 0.000 0.458 78 V N 0.273 120.308 119.914 0.203 0.000 3.102 78 V HA 0.921 5.039 4.120 -0.003 0.000 0.312 78 V C -1.026 175.118 176.094 0.084 0.000 1.135 78 V CA -1.057 61.329 62.300 0.143 0.000 1.022 78 V CB 1.764 33.599 31.823 0.021 0.000 1.056 78 V HN 0.890 nan 8.190 nan 0.000 0.436 79 L N 2.692 123.904 121.223 -0.018 0.000 2.365 79 L HA 0.891 5.229 4.340 -0.003 0.000 0.273 79 L C -0.357 176.418 176.870 -0.158 0.000 1.000 79 L CA -0.005 54.697 54.840 -0.230 0.000 0.819 79 L CB 1.622 43.320 42.059 -0.602 0.000 1.284 79 L HN 1.065 nan 8.230 nan 0.000 0.418 80 K N 2.807 123.108 120.400 -0.166 0.000 2.533 80 K HA 0.913 5.231 4.320 -0.003 0.000 0.284 80 K C -0.097 176.423 176.600 -0.133 0.000 1.025 80 K CA -0.689 55.536 56.287 -0.103 0.000 0.900 80 K CB 0.932 33.398 32.500 -0.056 0.000 1.519 80 K HN 0.904 nan 8.250 nan 0.000 0.432 81 G N -0.234 108.512 108.800 -0.091 0.000 2.525 81 G HA2 0.114 4.071 3.960 -0.003 0.000 0.248 81 G HA3 0.114 4.071 3.960 -0.003 0.000 0.248 81 G C 0.604 175.440 174.900 -0.106 0.000 1.238 81 G CA 0.378 45.432 45.100 -0.077 0.000 0.926 81 G HN 1.720 nan 8.290 nan 0.000 0.574 82 G N -0.500 108.259 108.800 -0.068 0.000 2.596 82 G HA2 -0.057 3.901 3.960 -0.003 0.000 0.295 82 G HA3 -0.057 3.901 3.960 -0.003 0.000 0.295 82 G C -0.345 174.544 174.900 -0.018 0.000 1.240 82 G CA 1.755 46.820 45.100 -0.059 0.000 0.985 82 G HN 1.566 nan 8.290 nan 0.000 0.555 83 P HA 0.205 nan 4.420 nan 0.000 0.249 83 P C 0.624 177.889 177.300 -0.058 0.000 1.229 83 P CA 0.409 63.500 63.100 -0.015 0.000 0.788 83 P CB -0.075 31.629 31.700 0.007 0.000 1.072 84 L N 0.390 121.551 121.223 -0.103 0.000 2.357 84 L HA 0.386 4.724 4.340 -0.003 0.000 0.273 84 L C 0.325 177.212 176.870 0.029 0.000 1.080 84 L CA -0.495 54.310 54.840 -0.059 0.000 0.803 84 L CB 0.563 42.526 42.059 -0.159 0.000 1.174 84 L HN -0.265 nan 8.230 nan 0.000 0.443 85 D N 2.621 123.081 120.400 0.101 0.000 2.441 85 D HA 0.535 5.173 4.640 -0.003 0.000 0.231 85 D C 0.385 176.731 176.300 0.077 0.000 1.073 85 D CA 0.346 54.386 54.000 0.067 0.000 0.850 85 D CB 1.722 42.547 40.800 0.042 0.000 1.062 85 D HN 0.787 nan 8.370 nan 0.000 0.524 86 G N 1.846 110.665 108.800 0.032 0.000 2.566 86 G HA2 -0.143 3.815 3.960 -0.003 0.000 0.599 86 G HA3 -0.143 3.815 3.960 -0.003 0.000 0.599 86 G C -0.443 174.465 174.900 0.014 0.000 1.292 86 G CA -1.008 44.071 45.100 -0.035 0.000 0.922 86 G HN 0.339 nan 8.290 nan 0.000 0.514 87 T N 0.680 115.180 114.554 -0.091 0.000 2.845 87 T HA 0.617 4.965 4.350 -0.003 0.000 0.288 87 T C -0.945 173.652 174.700 -0.172 0.000 0.980 87 T CA 0.315 62.370 62.100 -0.074 0.000 1.071 87 T CB 1.046 69.840 68.868 -0.123 0.000 0.941 87 T HN 0.492 nan 8.240 nan 0.000 0.487 88 Y N 1.483 121.669 120.300 -0.190 0.000 2.391 88 Y HA 0.441 4.988 4.550 -0.005 0.000 0.341 88 Y C 0.614 176.399 175.900 -0.192 0.000 0.965 88 Y CA -1.083 56.889 58.100 -0.213 0.000 1.067 88 Y CB 1.497 39.868 38.460 -0.149 0.000 1.199 88 Y HN 0.391 nan 8.280 nan 0.000 0.450 89 R N 2.721 123.024 120.500 -0.330 0.000 2.368 89 R HA 0.402 4.740 4.340 -0.003 0.000 0.302 89 R C -0.966 175.239 176.300 -0.159 0.000 1.002 89 R CA -1.220 54.710 56.100 -0.283 0.000 0.929 89 R CB 1.450 31.404 30.300 -0.578 0.000 1.073 89 R HN 0.549 nan 8.270 nan 0.000 0.464 90 L N 4.002 125.163 121.223 -0.103 0.000 2.462 90 L HA 0.048 4.386 4.340 -0.003 0.000 0.272 90 L C 0.616 177.405 176.870 -0.135 0.000 1.166 90 L CA 0.813 55.418 54.840 -0.391 0.000 0.880 90 L CB 0.299 41.993 42.059 -0.608 0.000 1.142 90 L HN 0.812 nan 8.230 nan 0.000 0.473 91 I N 2.802 123.382 120.570 0.017 0.000 2.947 91 I HA 0.160 4.328 4.170 -0.003 0.000 0.263 91 I C -0.111 176.116 176.117 0.184 0.000 1.130 91 I CA 0.149 61.567 61.300 0.196 0.000 1.448 91 I CB 0.285 38.456 38.000 0.285 0.000 1.222 91 I HN 0.903 nan 8.210 nan 0.000 0.453 92 Q N 0.354 120.233 119.800 0.132 0.000 2.472 92 Q HA 0.394 4.732 4.340 -0.003 0.000 0.281 92 Q C -1.230 174.880 176.000 0.183 0.000 0.997 92 Q CA -0.824 55.082 55.803 0.172 0.000 0.828 92 Q CB 1.433 30.207 28.738 0.060 0.000 1.443 92 Q HN 0.190 nan 8.270 nan 0.000 0.390 93 F N -0.956 119.105 119.950 0.185 0.000 2.579 93 F HA 0.921 5.450 4.527 0.003 0.000 0.324 93 F C -0.619 175.164 175.800 -0.028 0.000 1.058 93 F CA -0.631 57.370 58.000 0.003 0.000 0.944 93 F CB 1.803 40.778 39.000 -0.041 0.000 1.245 93 F HN 0.843 nan 8.300 nan 0.000 0.477 94 H N -0.748 118.387 119.070 0.108 0.000 2.948 94 H HA 0.601 5.159 4.556 0.003 0.000 0.315 94 H C -2.321 172.819 175.328 -0.313 0.000 1.360 94 H CA -1.223 54.730 56.048 -0.158 0.000 1.125 94 H CB 1.569 31.233 29.762 -0.163 0.000 1.844 94 H HN 0.667 nan 8.280 nan 0.000 0.529 95 F N -0.126 119.737 119.950 -0.146 0.000 2.611 95 F HA 0.469 4.990 4.527 -0.011 0.000 0.324 95 F C 0.104 175.877 175.800 -0.045 0.000 1.061 95 F CA -0.658 57.331 58.000 -0.018 0.000 0.954 95 F CB 1.915 40.956 39.000 0.068 0.000 1.301 95 F HN 0.421 nan 8.300 nan 0.000 0.482 96 H N 0.434 119.810 119.070 0.510 0.000 2.609 96 H HA 0.350 4.907 4.556 0.001 0.000 0.344 96 H C -1.433 174.174 175.328 0.465 0.000 1.040 96 H CA -0.878 55.341 56.048 0.286 0.000 1.216 96 H CB 1.804 31.708 29.762 0.237 0.000 1.529 96 H HN 0.815 nan 8.280 nan 0.000 0.519 97 W N 1.836 123.384 121.300 0.414 0.000 3.038 97 W HA 0.702 5.348 4.660 -0.024 0.000 0.347 97 W C -0.700 176.052 176.519 0.388 0.000 1.219 97 W CA -1.369 56.194 57.345 0.364 0.000 1.142 97 W CB 0.512 30.206 29.460 0.390 0.000 1.484 97 W HN 0.662 nan 8.180 nan 0.000 0.586 98 G N -0.328 108.762 108.800 0.482 0.000 2.705 98 G HA2 0.431 4.389 3.960 -0.003 0.000 0.299 98 G HA3 0.431 4.389 3.960 -0.003 0.000 0.299 98 G C 0.065 175.207 174.900 0.404 0.000 1.315 98 G CA -0.448 44.897 45.100 0.407 0.000 1.045 98 G HN 0.925 nan 8.290 nan 0.000 0.517 99 S N -1.439 114.449 115.700 0.313 0.000 2.575 99 S HA 0.367 4.835 4.470 -0.003 0.000 0.215 99 S C 0.507 175.219 174.600 0.187 0.000 0.966 99 S CA -0.117 58.231 58.200 0.246 0.000 0.911 99 S CB -0.359 62.959 63.200 0.198 0.000 0.780 99 S HN 0.312 nan 8.310 nan 0.000 0.514 100 L N 0.533 121.858 121.223 0.170 0.000 2.415 100 L HA 0.462 4.800 4.340 -0.003 0.000 0.256 100 L C -0.319 176.610 176.870 0.097 0.000 1.010 100 L CA -0.912 53.996 54.840 0.114 0.000 0.826 100 L CB 1.744 43.858 42.059 0.091 0.000 1.405 100 L HN -0.155 nan 8.230 nan 0.000 0.410 101 D N 1.135 121.572 120.400 0.063 0.000 2.310 101 D HA -0.064 4.574 4.640 -0.003 0.000 0.212 101 D C 1.632 177.945 176.300 0.020 0.000 0.965 101 D CA 1.083 55.112 54.000 0.049 0.000 0.879 101 D CB 0.132 40.950 40.800 0.030 0.000 0.921 101 D HN 0.810 nan 8.370 nan 0.000 0.510 102 G N 0.087 108.889 108.800 0.003 0.000 3.088 102 G HA2 0.008 3.966 3.960 -0.003 0.000 0.212 102 G HA3 0.008 3.966 3.960 -0.003 0.000 0.212 102 G C 0.458 175.304 174.900 -0.090 0.000 1.173 102 G CA -0.089 44.984 45.100 -0.045 0.000 0.779 102 G HN 0.349 nan 8.290 nan 0.000 0.540 103 Q N -3.220 116.530 119.800 -0.083 0.000 2.534 103 Q HA 0.608 4.946 4.340 -0.003 0.000 0.290 103 Q C 0.115 175.974 176.000 -0.234 0.000 0.991 103 Q CA -0.516 55.145 55.803 -0.237 0.000 0.783 103 Q CB 1.573 30.200 28.738 -0.185 0.000 1.470 103 Q HN 0.382 nan 8.270 nan 0.000 0.406 104 G N 0.557 108.959 108.800 -0.663 0.000 3.211 104 G HA2 -0.178 3.780 3.960 -0.003 0.000 0.202 104 G HA3 -0.178 3.780 3.960 -0.003 0.000 0.202 104 G C 0.089 174.886 174.900 -0.171 0.000 1.035 104 G CA 0.067 44.951 45.100 -0.359 0.000 0.846 104 G HN 1.148 nan 8.290 nan 0.000 0.464 105 S N 0.424 116.075 115.700 -0.081 0.000 2.603 105 S HA 0.605 5.073 4.470 -0.003 0.000 0.268 105 S C 0.845 175.485 174.600 0.066 0.000 1.317 105 S CA 0.628 58.941 58.200 0.188 0.000 1.012 105 S CB 2.110 65.575 63.200 0.442 0.000 0.926 105 S HN 0.364 nan 8.310 nan 0.000 0.539 106 E N 0.609 120.930 120.200 0.202 0.000 2.065 106 E HA 0.040 4.388 4.350 -0.003 0.000 0.191 106 E C -0.115 176.473 176.600 -0.021 0.000 0.960 106 E CA 0.488 56.949 56.400 0.102 0.000 0.824 106 E CB -0.169 29.563 29.700 0.053 0.000 0.793 106 E HN 0.769 nan 8.360 nan 0.000 0.459 107 H N 0.536 119.718 119.070 0.186 0.000 2.615 107 H HA 0.156 4.710 4.556 -0.004 0.000 0.363 107 H C 0.017 175.526 175.328 0.302 0.000 1.148 107 H CA 0.388 56.553 56.048 0.194 0.000 1.401 107 H CB 1.022 30.942 29.762 0.263 0.000 1.461 107 H HN 0.034 nan 8.280 nan 0.000 0.588 108 T N -0.997 113.680 114.554 0.204 0.000 2.906 108 T HA 0.629 4.977 4.350 -0.003 0.000 0.295 108 T C -0.917 173.752 174.700 -0.052 0.000 1.075 108 T CA -1.020 61.085 62.100 0.008 0.000 1.005 108 T CB 1.201 70.021 68.868 -0.079 0.000 1.136 108 T HN 0.277 nan 8.240 nan 0.000 0.498 109 V N 2.211 122.036 119.914 -0.148 0.000 2.378 109 V HA 0.374 4.492 4.120 -0.003 0.000 0.288 109 V C -0.362 175.639 176.094 -0.156 0.000 1.016 109 V CA -0.693 61.498 62.300 -0.182 0.000 0.840 109 V CB 0.863 32.627 31.823 -0.098 0.000 0.994 109 V HN 1.105 nan 8.190 nan 0.000 0.431 110 D N 4.058 124.363 120.400 -0.158 0.000 2.811 110 D HA -0.199 4.439 4.640 -0.003 0.000 0.231 110 D C 1.074 177.315 176.300 -0.098 0.000 1.157 110 D CA 1.199 55.137 54.000 -0.104 0.000 0.716 110 D CB -0.504 40.255 40.800 -0.069 0.000 1.077 110 D HN 0.888 nan 8.370 nan 0.000 0.428 111 K N -2.809 117.524 120.400 -0.113 0.000 3.548 111 K HA -0.232 4.086 4.320 -0.003 0.000 0.296 111 K C 0.528 177.042 176.600 -0.144 0.000 1.324 111 K CA 1.040 57.262 56.287 -0.108 0.000 0.976 111 K CB -1.128 31.325 32.500 -0.079 0.000 1.294 111 K HN 0.460 nan 8.250 nan 0.000 0.464 112 K N 2.525 122.812 120.400 -0.188 0.000 2.339 112 K HA 0.135 4.453 4.320 -0.003 0.000 0.286 112 K C -0.309 176.076 176.600 -0.359 0.000 1.050 112 K CA 0.111 56.226 56.287 -0.286 0.000 0.956 112 K CB 0.548 32.832 32.500 -0.361 0.000 0.990 112 K HN -0.003 nan 8.250 nan 0.000 0.475 113 K N 3.271 123.459 120.400 -0.354 0.000 2.130 113 K HA 0.208 4.526 4.320 -0.003 0.000 0.268 113 K C -0.793 175.557 176.600 -0.416 0.000 0.983 113 K CA -0.570 55.525 56.287 -0.319 0.000 0.893 113 K CB 0.908 33.231 32.500 -0.296 0.000 1.066 113 K HN 0.386 nan 8.250 nan 0.000 0.450 114 Y N -0.426 119.782 120.300 -0.153 0.000 2.596 114 Y HA 0.253 4.801 4.550 -0.004 0.000 0.326 114 Y C 1.273 177.178 175.900 0.009 0.000 1.167 114 Y CA -0.382 57.683 58.100 -0.057 0.000 1.246 114 Y CB 1.202 39.686 38.460 0.041 0.000 1.347 114 Y HN 0.719 nan 8.280 nan 0.000 0.515 115 A N 0.458 123.428 122.820 0.251 0.000 2.066 115 A HA 0.434 4.752 4.320 -0.003 0.000 0.218 115 A C 0.693 178.442 177.584 0.275 0.000 1.157 115 A CA 1.484 53.634 52.037 0.189 0.000 0.670 115 A CB -0.515 18.572 19.000 0.146 0.000 0.804 115 A HN 0.725 nan 8.150 nan 0.000 0.453 116 A N -1.565 121.472 122.820 0.362 0.000 2.564 116 A HA 0.666 4.984 4.320 -0.003 0.000 0.291 116 A C -1.101 176.765 177.584 0.470 0.000 1.102 116 A CA -0.302 52.018 52.037 0.472 0.000 0.660 116 A CB 0.694 20.040 19.000 0.575 0.000 1.283 116 A HN 0.186 nan 8.150 nan 0.000 0.430 117 E N 0.038 120.525 120.200 0.479 0.000 2.278 117 E HA 0.499 4.847 4.350 -0.003 0.000 0.272 117 E C -1.982 174.736 176.600 0.197 0.000 0.890 117 E CA -0.621 55.968 56.400 0.316 0.000 0.770 117 E CB 1.695 31.556 29.700 0.268 0.000 1.212 117 E HN 0.758 nan 8.360 nan 0.000 0.415 118 L N 4.560 125.819 121.223 0.060 0.000 2.307 118 L HA 0.448 4.786 4.340 -0.003 0.000 0.282 118 L C -1.494 175.289 176.870 -0.146 0.000 1.051 118 L CA -0.073 54.587 54.840 -0.300 0.000 0.804 118 L CB 1.016 42.859 42.059 -0.360 0.000 1.197 118 L HN 0.630 nan 8.230 nan 0.000 0.431 119 H N 5.270 124.184 119.070 -0.261 0.000 2.646 119 H HA 0.473 5.026 4.556 -0.004 0.000 0.328 119 H C -1.088 174.136 175.328 -0.174 0.000 0.998 119 H CA -0.860 55.095 56.048 -0.155 0.000 1.225 119 H CB 1.445 31.129 29.762 -0.129 0.000 1.457 119 H HN 0.496 nan 8.280 nan 0.000 0.505 120 L N 4.480 125.744 121.223 0.068 0.000 2.255 120 L HA 0.248 4.586 4.340 -0.003 0.000 0.289 120 L C -0.397 176.481 176.870 0.014 0.000 1.046 120 L CA -0.627 54.247 54.840 0.057 0.000 0.816 120 L CB 1.022 43.161 42.059 0.133 0.000 1.197 120 L HN 0.371 nan 8.230 nan 0.000 0.427 121 V N 3.052 122.937 119.914 -0.049 0.000 2.383 121 V HA 0.342 4.460 4.120 -0.003 0.000 0.275 121 V C -0.383 175.669 176.094 -0.070 0.000 1.036 121 V CA -0.592 61.728 62.300 0.034 0.000 0.889 121 V CB 0.709 32.630 31.823 0.164 0.000 0.985 121 V HN 0.631 nan 8.190 nan 0.000 0.459 122 H N 3.471 122.629 119.070 0.147 0.000 2.747 122 H HA 0.662 5.217 4.556 -0.001 0.000 0.371 122 H C -0.709 174.845 175.328 0.378 0.000 1.161 122 H CA -0.678 55.477 56.048 0.178 0.000 1.167 122 H CB 1.681 31.498 29.762 0.091 0.000 1.732 122 H HN 0.783 nan 8.280 nan 0.000 0.544 123 W N 1.182 122.731 121.300 0.414 0.000 2.736 123 W HA 0.419 5.076 4.660 -0.004 0.000 0.335 123 W C -0.804 175.753 176.519 0.063 0.000 1.059 123 W CA -0.920 56.599 57.345 0.289 0.000 1.226 123 W CB 0.997 30.621 29.460 0.274 0.000 1.416 123 W HN 0.459 nan 8.180 nan 0.000 0.505 124 N N 3.060 121.731 118.700 -0.048 0.000 2.431 124 N HA 0.025 4.763 4.740 -0.003 0.000 0.265 124 N C 0.504 175.901 175.510 -0.187 0.000 1.184 124 N CA 0.508 53.163 53.050 -0.660 0.000 0.943 124 N CB 0.937 39.047 38.487 -0.629 0.000 1.080 124 N HN 0.541 nan 8.380 nan 0.000 0.477 128 Y N 2.023 122.370 120.300 0.078 0.000 2.471 128 Y HA 0.355 4.902 4.550 -0.004 0.000 0.286 128 Y C 1.851 177.811 175.900 0.100 0.000 1.188 128 Y CA 0.524 58.665 58.100 0.069 0.000 1.286 128 Y CB 0.471 38.949 38.460 0.030 0.000 1.072 128 Y HN 0.462 nan 8.280 nan 0.000 0.517 129 G N 0.702 109.675 108.800 0.288 0.000 2.530 129 G HA2 -0.396 3.562 3.960 -0.003 0.000 0.247 129 G HA3 -0.396 3.562 3.960 -0.003 0.000 0.247 129 G C 0.015 174.958 174.900 0.072 0.000 1.067 129 G CA 1.116 46.356 45.100 0.233 0.000 0.650 129 G HN 0.566 nan 8.290 nan 0.000 0.531 130 D N -2.679 117.556 120.400 -0.276 0.000 2.615 130 D HA 0.552 5.190 4.640 -0.003 0.000 0.267 130 D C 0.544 176.216 176.300 -1.046 0.000 1.236 130 D CA -0.342 53.195 54.000 -0.772 0.000 0.839 130 D CB -0.067 40.527 40.800 -0.343 0.000 1.380 130 D HN 0.186 nan 8.370 nan 0.000 0.433 131 F N 0.799 119.976 119.950 -1.290 0.000 2.146 131 F HA 0.111 4.639 4.527 0.001 0.000 0.298 131 F C 2.167 177.749 175.800 -0.362 0.000 1.096 131 F CA 2.234 59.713 58.000 -0.868 0.000 1.275 131 F CB -0.414 38.165 39.000 -0.702 0.000 1.008 131 F HN 0.516 nan 8.300 nan 0.000 0.480 132 G N 0.506 109.160 108.800 -0.243 0.000 2.440 132 G HA2 -0.258 3.700 3.960 -0.003 0.000 0.218 132 G HA3 -0.258 3.700 3.960 -0.003 0.000 0.218 132 G C 1.790 176.551 174.900 -0.232 0.000 1.154 132 G CA 0.768 45.761 45.100 -0.178 0.000 0.767 132 G HN 0.191 nan 8.290 nan 0.000 0.552 133 K N 0.633 120.903 120.400 -0.216 0.000 2.167 133 K HA 0.188 4.506 4.320 -0.003 0.000 0.203 133 K C 2.827 179.264 176.600 -0.271 0.000 1.052 133 K CA 0.917 57.096 56.287 -0.180 0.000 0.956 133 K CB -0.362 32.097 32.500 -0.068 0.000 0.735 133 K HN 0.266 nan 8.250 nan 0.000 0.451 134 A N 1.253 123.917 122.820 -0.260 0.000 2.015 134 A HA -0.090 4.228 4.320 -0.003 0.000 0.219 134 A C 1.935 179.307 177.584 -0.352 0.000 1.163 134 A CA 1.422 53.322 52.037 -0.229 0.000 0.646 134 A CB -0.454 18.583 19.000 0.062 0.000 0.806 134 A HN 0.143 nan 8.150 nan 0.000 0.448 135 V N -3.514 116.136 119.914 -0.439 0.000 3.602 135 V HA 0.127 4.245 4.120 -0.003 0.000 0.289 135 V C 0.949 176.891 176.094 -0.253 0.000 1.265 135 V CA 0.790 62.871 62.300 -0.364 0.000 1.202 135 V CB -0.243 31.319 31.823 -0.435 0.000 1.012 135 V HN 0.418 nan 8.190 nan 0.000 0.431 136 Q N 0.152 119.790 119.800 -0.270 0.000 2.189 136 Q HA 0.364 4.702 4.340 -0.003 0.000 0.223 136 Q C -0.104 175.735 176.000 -0.269 0.000 0.828 136 Q CA 0.259 55.927 55.803 -0.226 0.000 0.967 136 Q CB 1.023 29.632 28.738 -0.215 0.000 1.139 136 Q HN 0.701 nan 8.270 nan 0.000 0.497 137 Q N 0.322 119.921 119.800 -0.334 0.000 2.375 137 Q HA 0.303 4.641 4.340 -0.003 0.000 0.271 137 Q C -1.911 174.003 176.000 -0.143 0.000 1.074 137 Q CA -1.848 53.761 55.803 -0.323 0.000 0.808 137 Q CB 1.993 30.267 28.738 -0.773 0.000 1.327 137 Q HN -0.108 nan 8.270 nan 0.000 0.441 138 P HA -0.150 nan 4.420 nan 0.000 0.221 138 P C 0.053 177.374 177.300 0.036 0.000 1.145 138 P CA 1.374 64.473 63.100 -0.003 0.000 0.795 138 P CB 0.383 32.092 31.700 0.016 0.000 0.775 139 D N -1.767 118.681 120.400 0.081 0.000 2.623 139 D HA 0.152 4.789 4.640 -0.003 0.000 0.252 139 D C 1.606 178.066 176.300 0.266 0.000 1.294 139 D CA -0.452 53.652 54.000 0.173 0.000 0.824 139 D CB -0.982 39.951 40.800 0.221 0.000 1.070 139 D HN 0.009 nan 8.370 nan 0.000 0.487 140 G N 0.269 109.156 108.800 0.144 0.000 2.443 140 G HA2 0.116 4.074 3.960 -0.003 0.000 0.219 140 G HA3 0.116 4.074 3.960 -0.003 0.000 0.219 140 G C 0.597 175.681 174.900 0.307 0.000 1.131 140 G CA 0.417 45.626 45.100 0.182 0.000 0.775 140 G HN 0.320 nan 8.290 nan 0.000 0.547 141 L N -0.797 120.596 121.223 0.283 0.000 2.354 141 L HA 0.790 5.128 4.340 -0.003 0.000 0.264 141 L C -0.603 176.318 176.870 0.084 0.000 1.008 141 L CA -1.221 53.799 54.840 0.300 0.000 0.819 141 L CB 2.521 44.655 42.059 0.127 0.000 1.339 141 L HN -0.039 nan 8.230 nan 0.000 0.420 142 A N 1.519 124.311 122.820 -0.048 0.000 2.375 142 A HA 0.772 5.090 4.320 -0.003 0.000 0.295 142 A C -1.107 176.338 177.584 -0.232 0.000 1.066 142 A CA -0.484 51.301 52.037 -0.419 0.000 0.722 142 A CB 1.659 20.115 19.000 -0.906 0.000 1.206 142 A HN 0.365 nan 8.150 nan 0.000 0.435 143 V N 3.497 123.138 119.914 -0.455 0.000 2.357 143 V HA 0.343 4.461 4.120 -0.003 0.000 0.284 143 V C -0.523 175.400 176.094 -0.285 0.000 1.018 143 V CA -0.523 61.491 62.300 -0.476 0.000 0.841 143 V CB 1.239 32.386 31.823 -1.126 0.000 0.991 143 V HN 0.789 nan 8.190 nan 0.000 0.437 144 L N 5.475 126.670 121.223 -0.046 0.000 2.260 144 L HA 0.764 5.102 4.340 -0.003 0.000 0.289 144 L C 0.596 177.526 176.870 0.100 0.000 1.057 144 L CA 0.315 55.153 54.840 -0.004 0.000 0.811 144 L CB 0.682 42.756 42.059 0.025 0.000 1.184 144 L HN 0.691 nan 8.230 nan 0.000 0.429 145 G N 6.133 115.028 108.800 0.158 0.000 2.379 145 G HA2 0.668 4.626 3.960 -0.003 0.000 0.327 145 G HA3 0.668 4.626 3.960 -0.003 0.000 0.327 145 G C -1.027 173.823 174.900 -0.084 0.000 1.145 145 G CA -0.409 44.808 45.100 0.196 0.000 0.905 145 G HN 0.573 nan 8.290 nan 0.000 0.466 146 I N 1.286 121.778 120.570 -0.130 0.000 2.534 146 I HA 0.313 4.481 4.170 -0.003 0.000 0.288 146 I C -0.907 175.110 176.117 -0.167 0.000 1.077 146 I CA -0.649 60.553 61.300 -0.164 0.000 1.051 146 I CB 2.227 40.204 38.000 -0.038 0.000 1.234 146 I HN 0.248 nan 8.210 nan 0.000 0.425 147 F N 5.858 125.781 119.950 -0.044 0.000 2.389 147 F HA 0.412 4.937 4.527 -0.004 0.000 0.337 147 F C -0.066 175.673 175.800 -0.102 0.000 1.112 147 F CA -0.360 57.522 58.000 -0.197 0.000 1.192 147 F CB 0.673 39.198 39.000 -0.792 0.000 1.185 147 F HN 0.142 nan 8.300 nan 0.000 0.552 148 L N 3.320 124.691 121.223 0.246 0.000 2.333 148 L HA 0.434 4.772 4.340 -0.003 0.000 0.280 148 L C -0.431 176.591 176.870 0.253 0.000 1.004 148 L CA -0.677 54.299 54.840 0.227 0.000 0.820 148 L CB 1.714 43.939 42.059 0.276 0.000 1.247 148 L HN 0.589 nan 8.230 nan 0.000 0.416 149 K N 2.051 122.576 120.400 0.210 0.000 2.208 149 K HA 0.773 5.091 4.320 -0.003 0.000 0.247 149 K C -1.103 175.567 176.600 0.117 0.000 0.953 149 K CA -0.904 55.520 56.287 0.227 0.000 0.837 149 K CB 1.960 34.605 32.500 0.242 0.000 1.131 149 K HN 0.156 nan 8.250 nan 0.000 0.431 150 V N 2.235 122.197 119.914 0.080 0.000 2.408 150 V HA 0.446 4.564 4.120 -0.003 0.000 0.267 150 V C 0.442 176.554 176.094 0.029 0.000 1.047 150 V CA 0.631 62.949 62.300 0.031 0.000 0.937 150 V CB 0.317 32.148 31.823 0.014 0.000 0.999 150 V HN 1.069 nan 8.190 nan 0.000 0.472 151 G N 3.746 112.557 108.800 0.019 0.000 3.319 151 G HA2 0.295 4.253 3.960 -0.003 0.000 0.158 151 G HA3 0.295 4.253 3.960 -0.003 0.000 0.158 151 G C -0.303 174.601 174.900 0.007 0.000 1.205 151 G CA -0.197 44.914 45.100 0.018 0.000 1.252 151 G HN 0.514 nan 8.290 nan 0.000 0.668 152 S N 0.566 116.273 115.700 0.011 0.000 2.592 152 S HA 0.593 5.061 4.470 -0.003 0.000 0.271 152 S C 0.640 175.243 174.600 0.005 0.000 1.326 152 S CA 0.167 58.371 58.200 0.007 0.000 1.024 152 S CB 1.269 64.477 63.200 0.013 0.000 0.921 152 S HN 1.084 nan 8.310 nan 0.000 0.527 153 A N 1.853 124.673 122.820 0.000 0.000 2.445 153 A HA 0.388 4.706 4.320 -0.003 0.000 0.242 153 A C 0.159 177.753 177.584 0.017 0.000 1.075 153 A CA -0.131 51.905 52.037 -0.001 0.000 0.777 153 A CB 0.017 19.016 19.000 -0.002 0.000 1.013 153 A HN 0.537 nan 8.150 nan 0.000 0.493 154 K N 3.028 123.445 120.400 0.029 0.000 2.268 154 K HA 0.441 4.759 4.320 -0.003 0.000 0.276 154 K C -2.222 174.419 176.600 0.069 0.000 1.080 154 K CA -2.323 53.998 56.287 0.057 0.000 0.910 154 K CB 1.029 33.580 32.500 0.084 0.000 1.163 154 K HN 0.295 nan 8.250 nan 0.000 0.465 155 P HA -0.097 nan 4.420 nan 0.000 0.215 155 P C 0.955 178.322 177.300 0.111 0.000 1.157 155 P CA 1.136 64.278 63.100 0.070 0.000 0.868 155 P CB 0.203 31.933 31.700 0.050 0.000 0.788 156 G N -0.525 108.351 108.800 0.126 0.000 2.498 156 G HA2 -0.206 3.752 3.960 -0.003 0.000 0.219 156 G HA3 -0.206 3.752 3.960 -0.003 0.000 0.219 156 G C 1.312 176.419 174.900 0.345 0.000 1.119 156 G CA 0.270 45.480 45.100 0.183 0.000 0.766 156 G HN 0.239 nan 8.290 nan 0.000 0.552 157 L N -0.285 121.108 121.223 0.283 0.000 2.477 157 L HA 0.293 4.631 4.340 -0.003 0.000 0.220 157 L C 2.494 179.513 176.870 0.248 0.000 1.106 157 L CA 1.030 56.067 54.840 0.328 0.000 0.851 157 L CB -0.018 42.176 42.059 0.225 0.000 0.994 157 L HN 0.200 nan 8.230 nan 0.000 0.462 158 Q N 0.253 120.163 119.800 0.183 0.000 2.181 158 Q HA -0.272 4.066 4.340 -0.003 0.000 0.205 158 Q C 2.209 178.298 176.000 0.149 0.000 0.980 158 Q CA 1.904 57.781 55.803 0.123 0.000 0.862 158 Q CB -0.149 28.640 28.738 0.084 0.000 0.905 158 Q HN 0.461 nan 8.270 nan 0.000 0.429 159 K N -1.265 119.282 120.400 0.245 0.000 2.147 159 K HA -0.108 4.210 4.320 -0.003 0.000 0.205 159 K C 1.689 178.455 176.600 0.278 0.000 1.049 159 K CA 1.260 57.719 56.287 0.288 0.000 0.936 159 K CB 0.065 32.810 32.500 0.409 0.000 0.722 159 K HN 0.113 nan 8.250 nan 0.000 0.446 160 V N -0.143 119.889 119.914 0.195 0.000 2.323 160 V HA -0.195 3.923 4.120 -0.003 0.000 0.244 160 V C 2.137 178.133 176.094 -0.163 0.000 1.041 160 V CA 1.335 63.597 62.300 -0.063 0.000 1.025 160 V CB -0.163 31.677 31.823 0.029 0.000 0.656 160 V HN 0.096 nan 8.190 nan 0.000 0.451 161 V N 0.405 120.294 119.914 -0.041 0.000 2.287 161 V HA -0.283 3.834 4.120 -0.003 0.000 0.248 161 V C 2.244 178.273 176.094 -0.108 0.000 1.053 161 V CA 2.291 64.544 62.300 -0.078 0.000 1.027 161 V CB -0.697 31.101 31.823 -0.042 0.000 0.646 161 V HN 0.553 nan 8.190 nan 0.000 0.447 162 D N -0.635 119.735 120.400 -0.051 0.000 2.264 162 D HA -0.084 4.554 4.640 -0.003 0.000 0.208 162 D C 1.891 178.146 176.300 -0.074 0.000 0.966 162 D CA 0.818 54.793 54.000 -0.042 0.000 0.864 162 D CB 0.123 40.929 40.800 0.011 0.000 0.933 162 D HN 0.333 nan 8.370 nan 0.000 0.499 163 V N 0.602 120.441 119.914 -0.126 0.000 3.506 163 V HA -0.004 4.114 4.120 -0.003 0.000 0.263 163 V C 2.214 178.142 176.094 -0.277 0.000 1.203 163 V CA 0.292 62.483 62.300 -0.182 0.000 1.133 163 V CB 0.029 31.715 31.823 -0.228 0.000 0.802 163 V HN 0.189 nan 8.190 nan 0.000 0.459 164 L N -0.477 120.545 121.223 -0.335 0.000 2.187 164 L HA -0.185 4.153 4.340 -0.003 0.000 0.213 164 L C 2.231 178.961 176.870 -0.234 0.000 1.100 164 L CA 1.368 55.983 54.840 -0.374 0.000 0.765 164 L CB -0.650 41.157 42.059 -0.419 0.000 0.904 164 L HN 0.337 nan 8.230 nan 0.000 0.437 165 D N 0.050 120.349 120.400 -0.168 0.000 2.149 165 D HA -0.148 4.490 4.640 -0.003 0.000 0.198 165 D C 2.202 178.442 176.300 -0.100 0.000 0.990 165 D CA 1.756 55.689 54.000 -0.112 0.000 0.839 165 D CB 0.085 40.835 40.800 -0.083 0.000 0.948 165 D HN 0.375 nan 8.370 nan 0.000 0.460 166 S N -0.200 115.432 115.700 -0.113 0.000 2.593 166 S HA 0.037 4.505 4.470 -0.003 0.000 0.217 166 S C 1.392 175.928 174.600 -0.107 0.000 0.966 166 S CA -0.281 57.863 58.200 -0.094 0.000 0.914 166 S CB -0.430 62.721 63.200 -0.082 0.000 0.776 166 S HN 0.432 nan 8.310 nan 0.000 0.523 167 I N -2.871 117.616 120.570 -0.138 0.000 3.241 167 I HA 0.488 4.656 4.170 -0.003 0.000 0.333 167 I C 1.042 177.097 176.117 -0.102 0.000 1.534 167 I CA -0.739 60.484 61.300 -0.127 0.000 0.979 167 I CB 0.407 38.302 38.000 -0.176 0.000 1.497 167 I HN -0.063 nan 8.210 nan 0.000 0.530 168 K N 1.855 122.205 120.400 -0.084 0.000 2.063 168 K HA -0.078 4.240 4.320 -0.003 0.000 0.208 168 K C 0.775 177.358 176.600 -0.029 0.000 1.048 168 K CA 2.033 58.283 56.287 -0.060 0.000 0.928 168 K CB 0.064 32.535 32.500 -0.048 0.000 0.713 168 K HN 0.702 nan 8.250 nan 0.000 0.442 169 T N -1.819 112.721 114.554 -0.023 0.000 2.942 169 T HA 0.225 4.572 4.350 -0.003 0.000 0.289 169 T C -0.657 174.042 174.700 -0.001 0.000 1.044 169 T CA -1.123 60.976 62.100 -0.001 0.000 1.023 169 T CB 1.790 70.660 68.868 0.002 0.000 1.123 169 T HN 0.028 nan 8.240 nan 0.000 0.512 170 K N 0.270 120.680 120.400 0.017 0.000 2.466 170 K HA 0.272 4.590 4.320 -0.003 0.000 0.278 170 K C 1.312 177.908 176.600 -0.007 0.000 1.048 170 K CA 1.347 57.641 56.287 0.010 0.000 1.088 170 K CB -0.635 31.879 32.500 0.024 0.000 0.884 170 K HN 1.147 nan 8.250 nan 0.000 0.478 171 G N 3.530 112.319 108.800 -0.018 0.000 2.232 171 G HA2 -0.217 3.741 3.960 -0.003 0.000 0.226 171 G HA3 -0.217 3.741 3.960 -0.003 0.000 0.226 171 G C -0.270 174.612 174.900 -0.029 0.000 0.996 171 G CA -0.170 44.916 45.100 -0.023 0.000 0.626 171 G HN 0.599 nan 8.290 nan 0.000 0.509 172 K N 1.268 121.648 120.400 -0.033 0.000 2.202 172 K HA 0.557 4.875 4.320 -0.003 0.000 0.264 172 K C 0.198 176.764 176.600 -0.056 0.000 1.010 172 K CA 0.648 56.910 56.287 -0.042 0.000 0.940 172 K CB 1.369 33.840 32.500 -0.047 0.000 0.983 172 K HN 0.631 nan 8.250 nan 0.000 0.475 173 S N -0.610 115.055 115.700 -0.058 0.000 2.564 173 S HA 0.792 5.260 4.470 -0.003 0.000 0.274 173 S C -1.250 173.311 174.600 -0.064 0.000 1.124 173 S CA -1.113 57.047 58.200 -0.067 0.000 0.869 173 S CB 2.112 65.279 63.200 -0.055 0.000 1.105 173 S HN 0.705 nan 8.310 nan 0.000 0.472 174 A N 1.025 123.802 122.820 -0.072 0.000 2.515 174 A HA 0.728 5.046 4.320 -0.003 0.000 0.298 174 A C -1.363 176.221 177.584 0.001 0.000 1.059 174 A CA -0.831 51.179 52.037 -0.046 0.000 0.698 174 A CB 0.969 19.925 19.000 -0.075 0.000 1.289 174 A HN 0.779 nan 8.150 nan 0.000 0.404 175 D N 0.539 120.959 120.400 0.033 0.000 2.389 175 D HA 0.383 5.021 4.640 -0.003 0.000 0.247 175 D C -1.321 175.083 176.300 0.175 0.000 1.128 175 D CA 1.144 55.179 54.000 0.058 0.000 0.884 175 D CB 0.897 41.714 40.800 0.029 0.000 1.194 175 D HN 0.317 nan 8.370 nan 0.000 0.441 176 F N 2.013 121.909 119.950 -0.090 0.000 2.971 176 F HA 0.097 4.629 4.527 0.008 0.000 0.373 176 F C -0.275 175.483 175.800 -0.070 0.000 1.288 176 F CA -0.564 57.382 58.000 -0.089 0.000 1.204 176 F CB 0.526 39.437 39.000 -0.148 0.000 1.852 176 F HN 0.103 nan 8.300 nan 0.000 0.624 177 T N -0.774 113.638 114.554 -0.236 0.000 2.936 177 T HA 0.399 4.747 4.350 -0.003 0.000 0.282 177 T C 0.306 174.872 174.700 -0.222 0.000 1.003 177 T CA -0.393 61.591 62.100 -0.192 0.000 1.005 177 T CB 1.414 70.226 68.868 -0.094 0.000 1.097 177 T HN 0.468 nan 8.240 nan 0.000 0.532 178 N N -1.307 117.321 118.700 -0.120 0.000 2.747 178 N HA -0.179 4.559 4.740 -0.003 0.000 0.249 178 N C -1.038 174.429 175.510 -0.072 0.000 1.107 178 N CA 0.511 53.516 53.050 -0.075 0.000 0.707 178 N CB -1.780 36.667 38.487 -0.066 0.000 1.054 178 N HN 0.637 nan 8.380 nan 0.000 0.555 179 F N 1.521 121.335 119.950 -0.227 0.000 2.420 179 F HA 0.340 4.870 4.527 0.005 0.000 0.352 179 F C 0.256 176.115 175.800 0.099 0.000 1.108 179 F CA -1.104 56.814 58.000 -0.136 0.000 1.162 179 F CB 0.745 39.622 39.000 -0.205 0.000 1.118 179 F HN -0.034 nan 8.300 nan 0.000 0.510 180 D N 8.624 128.617 120.400 -0.678 0.000 2.359 180 D HA 0.250 4.888 4.640 -0.003 0.000 0.230 180 D C -1.760 174.193 176.300 -0.579 0.000 1.118 180 D CA -2.280 51.464 54.000 -0.427 0.000 0.844 180 D CB 1.758 42.382 40.800 -0.293 0.000 1.059 180 D HN 0.314 nan 8.370 nan 0.000 0.493 181 P HA -0.042 nan 4.420 nan 0.000 0.230 181 P C 1.002 178.322 177.300 0.033 0.000 1.158 181 P CA 0.330 63.414 63.100 -0.028 0.000 0.769 181 P CB 0.404 32.073 31.700 -0.051 0.000 0.807 182 R N -0.195 120.330 120.500 0.041 0.000 2.193 182 R HA -0.007 4.331 4.340 -0.003 0.000 0.229 182 R C 2.398 178.702 176.300 0.007 0.000 1.110 182 R CA 1.231 57.368 56.100 0.062 0.000 0.988 182 R CB -0.956 29.365 30.300 0.034 0.000 0.871 182 R HN 0.244 nan 8.270 nan 0.000 0.458 183 G N 0.384 109.157 108.800 -0.045 0.000 2.744 183 G HA2 -0.090 3.867 3.960 -0.003 0.000 0.211 183 G HA3 -0.090 3.867 3.960 -0.003 0.000 0.211 183 G C 1.147 176.083 174.900 0.059 0.000 1.143 183 G CA 0.083 45.179 45.100 -0.006 0.000 0.788 183 G HN 0.175 nan 8.290 nan 0.000 0.534 184 L N 0.145 121.406 121.223 0.063 0.000 2.640 184 L HA 0.392 4.729 4.340 -0.003 0.000 0.230 184 L C 0.385 177.284 176.870 0.049 0.000 1.123 184 L CA -0.215 54.676 54.840 0.085 0.000 0.900 184 L CB 0.136 42.227 42.059 0.053 0.000 1.146 184 L HN 0.045 nan 8.230 nan 0.000 0.484 185 L N 1.691 122.933 121.223 0.032 0.000 2.334 185 L HA 0.372 4.710 4.340 -0.003 0.000 0.277 185 L C -1.773 175.100 176.870 0.005 0.000 1.075 185 L CA -1.860 52.985 54.840 0.008 0.000 0.804 185 L CB 0.694 42.744 42.059 -0.015 0.000 1.174 185 L HN -0.128 nan 8.230 nan 0.000 0.438 186 P HA 0.032 nan 4.420 nan 0.000 0.277 186 P C 0.171 177.458 177.300 -0.021 0.000 1.276 186 P CA -0.349 62.748 63.100 -0.006 0.000 0.788 186 P CB 1.014 32.706 31.700 -0.012 0.000 1.114 187 E N -0.416 119.770 120.200 -0.024 0.000 2.072 187 E HA -0.058 4.290 4.350 -0.003 0.000 0.190 187 E C 0.512 177.085 176.600 -0.046 0.000 0.982 187 E CA 0.551 56.932 56.400 -0.031 0.000 0.803 187 E CB 0.038 29.722 29.700 -0.026 0.000 0.755 187 E HN 0.350 nan 8.360 nan 0.000 0.453 188 S N -0.220 115.443 115.700 -0.061 0.000 2.554 188 S HA 0.286 4.754 4.470 -0.003 0.000 0.278 188 S C 0.333 174.886 174.600 -0.079 0.000 1.242 188 S CA -0.617 57.535 58.200 -0.081 0.000 1.051 188 S CB 0.936 64.061 63.200 -0.126 0.000 0.986 188 S HN 0.274 nan 8.310 nan 0.000 0.502 189 L N 2.986 124.171 121.223 -0.063 0.000 2.872 189 L HA 0.314 4.651 4.340 -0.003 0.000 0.245 189 L C -0.331 176.561 176.870 0.035 0.000 1.211 189 L CA -0.237 54.589 54.840 -0.024 0.000 1.013 189 L CB 0.027 42.073 42.059 -0.022 0.000 1.326 189 L HN 0.531 nan 8.230 nan 0.000 0.525 190 D N 1.067 121.410 120.400 -0.095 0.000 2.389 190 D HA 0.279 4.916 4.640 -0.003 0.000 0.247 190 D C -0.401 175.799 176.300 -0.167 0.000 1.128 190 D CA 0.602 54.481 54.000 -0.200 0.000 0.884 190 D CB 0.787 41.261 40.800 -0.542 0.000 1.194 190 D HN 0.119 nan 8.370 nan 0.000 0.441 191 Y N -1.289 118.946 120.300 -0.108 0.000 2.689 191 Y HA 0.668 5.216 4.550 -0.003 0.000 0.333 191 Y C -1.327 174.543 175.900 -0.050 0.000 1.190 191 Y CA -1.468 56.563 58.100 -0.116 0.000 1.063 191 Y CB 1.223 39.674 38.460 -0.015 0.000 1.294 191 Y HN 0.219 nan 8.280 nan 0.000 0.466 192 W N 0.638 122.185 121.300 0.411 0.000 2.666 192 W HA 0.596 5.253 4.660 -0.005 0.000 0.334 192 W C -0.966 175.786 176.519 0.389 0.000 1.051 192 W CA -0.781 56.752 57.345 0.313 0.000 1.224 192 W CB 2.396 32.013 29.460 0.262 0.000 1.405 192 W HN 0.653 nan 8.180 nan 0.000 0.513 193 T N 3.455 118.363 114.554 0.590 0.000 2.881 193 T HA 0.640 4.988 4.350 -0.003 0.000 0.290 193 T C -1.554 173.403 174.700 0.428 0.000 1.000 193 T CA -0.184 62.178 62.100 0.437 0.000 0.978 193 T CB 1.033 70.116 68.868 0.359 0.000 0.997 193 T HN 0.307 nan 8.240 nan 0.000 0.443 194 Y N 2.509 122.947 120.300 0.231 0.000 2.624 194 Y HA 0.776 5.323 4.550 -0.004 0.000 0.334 194 Y C -3.256 172.777 175.900 0.222 0.000 1.155 194 Y CA -2.826 55.386 58.100 0.188 0.000 1.046 194 Y CB 0.559 39.112 38.460 0.156 0.000 1.316 194 Y HN 0.352 nan 8.280 nan 0.000 0.457 195 P HA 0.504 nan 4.420 nan 0.000 0.282 195 P C -0.347 177.023 177.300 0.117 0.000 1.262 195 P CA 0.422 63.547 63.100 0.042 0.000 0.773 195 P CB 1.550 33.318 31.700 0.113 0.000 0.879 196 G N 1.548 110.422 108.800 0.124 0.000 2.871 196 G HA2 0.650 4.608 3.960 -0.003 0.000 0.282 196 G HA3 0.650 4.608 3.960 -0.003 0.000 0.282 196 G C -1.003 174.071 174.900 0.291 0.000 1.212 196 G CA -0.399 44.908 45.100 0.345 0.000 0.812 196 G HN 0.592 nan 8.290 nan 0.000 0.547 197 S N -1.502 114.439 115.700 0.401 0.000 2.740 197 S HA 0.749 5.217 4.470 -0.003 0.000 0.300 197 S C -0.435 174.389 174.600 0.372 0.000 1.147 197 S CA -0.764 57.601 58.200 0.275 0.000 0.871 197 S CB 1.080 64.402 63.200 0.203 0.000 1.173 197 S HN 0.600 nan 8.310 nan 0.000 0.510 198 L N 1.347 122.690 121.223 0.200 0.000 2.467 198 L HA 0.285 4.623 4.340 -0.003 0.000 0.270 198 L C 1.661 178.673 176.870 0.238 0.000 1.205 198 L CA 0.054 55.020 54.840 0.211 0.000 0.828 198 L CB 0.807 42.918 42.059 0.086 0.000 1.101 198 L HN 1.098 nan 8.230 nan 0.000 0.479 199 T N -3.702 111.038 114.554 0.310 0.000 3.069 199 T HA 0.090 4.438 4.350 -0.003 0.000 0.252 199 T C 0.479 175.298 174.700 0.199 0.000 1.053 199 T CA 0.067 62.340 62.100 0.288 0.000 0.964 199 T CB -0.231 68.838 68.868 0.334 0.000 1.005 199 T HN 0.710 nan 8.240 nan 0.000 0.532 200 T N -0.746 113.765 114.554 -0.072 0.000 2.907 200 T HA 0.648 4.996 4.350 -0.003 0.000 0.292 200 T C -3.369 170.738 174.700 -0.988 0.000 1.043 200 T CA -2.474 59.231 62.100 -0.659 0.000 1.003 200 T CB 1.741 70.301 68.868 -0.513 0.000 1.084 200 T HN -0.218 nan 8.240 nan 0.000 0.483 201 P HA 0.135 nan 4.420 nan 0.000 0.265 201 P C -1.609 175.047 177.300 -1.074 0.000 1.187 201 P CA -1.027 61.028 63.100 -1.742 0.000 0.766 201 P CB 0.105 30.095 31.700 -2.851 0.000 0.820 202 P HA 0.066 nan 4.420 nan 0.000 0.253 202 P C 0.104 177.162 177.300 -0.403 0.000 1.281 202 P CA 0.246 62.943 63.100 -0.671 0.000 0.792 202 P CB -0.173 31.369 31.700 -0.263 0.000 1.193 203 L N -2.473 118.531 121.223 -0.364 0.000 3.839 203 L HA -0.208 4.130 4.340 -0.003 0.000 0.416 203 L C 0.315 177.161 176.870 -0.041 0.000 1.195 203 L CA 0.083 54.836 54.840 -0.146 0.000 0.946 203 L CB -2.233 39.762 42.059 -0.107 0.000 1.891 203 L HN 0.104 nan 8.230 nan 0.000 0.963 204 L N 0.922 122.115 121.223 -0.049 0.000 2.559 204 L HA -0.011 4.327 4.340 -0.003 0.000 0.274 204 L C 1.291 178.167 176.870 0.011 0.000 1.205 204 L CA 0.418 55.244 54.840 -0.023 0.000 0.907 204 L CB 0.057 42.084 42.059 -0.053 0.000 1.153 204 L HN 0.179 nan 8.230 nan 0.000 0.490 205 E N 3.030 123.244 120.200 0.023 0.000 2.222 205 E HA 0.055 4.403 4.350 -0.003 0.000 0.312 205 E C 0.068 176.680 176.600 0.019 0.000 1.263 205 E CA -0.227 56.201 56.400 0.048 0.000 1.356 205 E CB 0.012 29.747 29.700 0.059 0.000 1.180 205 E HN 0.664 nan 8.360 nan 0.000 0.494 206 C N 0.770 120.068 119.300 -0.005 0.000 3.336 206 C HA 0.190 4.647 4.460 -0.003 0.000 0.291 206 C C 0.702 175.672 174.990 -0.034 0.000 1.363 206 C CA -0.446 58.553 59.018 -0.031 0.000 1.737 206 C CB -0.157 27.535 27.740 -0.079 0.000 2.274 206 C HN 0.268 nan 8.230 nan 0.000 0.663 207 V N 1.452 121.331 119.914 -0.057 0.000 2.483 207 V HA 0.380 4.498 4.120 -0.003 0.000 0.295 207 V C 0.142 176.109 176.094 -0.212 0.000 1.035 207 V CA 0.228 62.416 62.300 -0.188 0.000 0.896 207 V CB 1.717 33.306 31.823 -0.391 0.000 0.986 207 V HN 0.278 nan 8.190 nan 0.000 0.447 208 T N 4.342 118.742 114.554 -0.258 0.000 2.738 208 T HA 0.306 4.654 4.350 -0.003 0.000 0.298 208 T C -0.566 173.925 174.700 -0.349 0.000 0.962 208 T CA -0.033 61.930 62.100 -0.229 0.000 0.972 208 T CB 0.081 68.825 68.868 -0.206 0.000 0.928 208 T HN 0.570 nan 8.240 nan 0.000 0.474 209 W N 3.616 124.696 121.300 -0.366 0.000 2.315 209 W HA 0.551 5.207 4.660 -0.007 0.000 0.316 209 W C -0.030 176.361 176.519 -0.213 0.000 1.211 209 W CA -0.762 56.378 57.345 -0.340 0.000 1.201 209 W CB 0.594 29.708 29.460 -0.578 0.000 1.184 209 W HN 0.472 nan 8.180 nan 0.000 0.544 210 I N 4.804 125.421 120.570 0.079 0.000 2.495 210 I HA 0.160 4.328 4.170 -0.003 0.000 0.277 210 I C -0.770 175.417 176.117 0.117 0.000 1.045 210 I CA -0.689 60.607 61.300 -0.007 0.000 1.135 210 I CB 0.720 38.542 38.000 -0.297 0.000 1.241 210 I HN -0.063 nan 8.210 nan 0.000 0.469 211 V N 6.899 126.956 119.914 0.240 0.000 2.333 211 V HA 0.331 4.449 4.120 -0.003 0.000 0.274 211 V C 0.436 176.676 176.094 0.243 0.000 1.028 211 V CA -0.583 61.832 62.300 0.191 0.000 0.851 211 V CB 1.116 33.072 31.823 0.221 0.000 1.000 211 V HN 0.480 nan 8.190 nan 0.000 0.456 212 L N 4.388 125.657 121.223 0.077 0.000 2.453 212 L HA 0.237 4.575 4.340 -0.003 0.000 0.272 212 L C 1.682 178.596 176.870 0.073 0.000 1.182 212 L CA -0.012 54.851 54.840 0.038 0.000 0.858 212 L CB 0.346 42.398 42.059 -0.013 0.000 1.120 212 L HN 0.669 nan 8.230 nan 0.000 0.474 213 K N 2.299 122.601 120.400 -0.163 0.000 2.057 213 K HA -0.090 4.228 4.320 -0.003 0.000 0.206 213 K C 0.721 177.308 176.600 -0.021 0.000 1.050 213 K CA 1.047 57.170 56.287 -0.274 0.000 0.935 213 K CB 0.234 32.248 32.500 -0.810 0.000 0.715 213 K HN 0.619 nan 8.250 nan 0.000 0.439 214 E N 1.840 121.994 120.200 -0.076 0.000 2.194 214 E HA 0.158 4.506 4.350 -0.003 0.000 0.284 214 E C -2.427 174.191 176.600 0.029 0.000 1.035 214 E CA -2.740 53.647 56.400 -0.021 0.000 0.836 214 E CB 1.121 30.781 29.700 -0.067 0.000 1.070 214 E HN 0.116 nan 8.360 nan 0.000 0.401 215 P HA 0.181 nan 4.420 nan 0.000 0.276 215 P C -0.381 176.946 177.300 0.044 0.000 1.252 215 P CA -0.241 62.873 63.100 0.023 0.000 0.802 215 P CB 0.581 32.236 31.700 -0.074 0.000 1.035 216 I N -2.579 118.029 120.570 0.064 0.000 2.676 216 I HA 0.585 4.753 4.170 -0.003 0.000 0.309 216 I C -0.156 176.011 176.117 0.082 0.000 0.990 216 I CA -0.669 60.672 61.300 0.069 0.000 1.168 216 I CB 1.647 39.696 38.000 0.082 0.000 1.343 216 I HN 0.037 nan 8.210 nan 0.000 0.482 217 S N 2.860 118.600 115.700 0.068 0.000 2.541 217 S HA 0.701 5.169 4.470 -0.003 0.000 0.283 217 S C -0.309 174.320 174.600 0.047 0.000 1.196 217 S CA -0.645 57.592 58.200 0.061 0.000 1.062 217 S CB 1.692 64.919 63.200 0.045 0.000 1.009 217 S HN 0.641 nan 8.310 nan 0.000 0.502 218 V N 0.657 120.586 119.914 0.025 0.000 2.962 218 V HA 0.868 4.986 4.120 -0.003 0.000 0.313 218 V C 0.011 176.080 176.094 -0.042 0.000 1.099 218 V CA -1.105 61.183 62.300 -0.021 0.000 0.971 218 V CB 1.557 33.334 31.823 -0.077 0.000 1.028 218 V HN 0.859 nan 8.190 nan 0.000 0.430 219 S N 1.425 117.087 115.700 -0.064 0.000 2.617 219 S HA 0.300 4.768 4.470 -0.003 0.000 0.269 219 S C 1.294 175.838 174.600 -0.092 0.000 1.292 219 S CA 0.432 58.596 58.200 -0.060 0.000 1.010 219 S CB 1.278 64.448 63.200 -0.050 0.000 0.944 219 S HN 1.262 nan 8.310 nan 0.000 0.536 220 S N 0.735 116.394 115.700 -0.068 0.000 2.383 220 S HA -0.153 4.315 4.470 -0.003 0.000 0.229 220 S C 1.629 176.167 174.600 -0.103 0.000 1.030 220 S CA 1.817 59.974 58.200 -0.073 0.000 1.002 220 S CB -0.794 62.381 63.200 -0.041 0.000 0.829 220 S HN 0.813 nan 8.310 nan 0.000 0.467 221 E N 0.968 121.113 120.200 -0.092 0.000 2.077 221 E HA -0.125 4.223 4.350 -0.003 0.000 0.193 221 E C 2.372 178.882 176.600 -0.151 0.000 0.989 221 E CA 1.273 57.615 56.400 -0.097 0.000 0.800 221 E CB -0.188 29.470 29.700 -0.070 0.000 0.746 221 E HN 0.599 nan 8.360 nan 0.000 0.452 222 Q N -0.059 119.630 119.800 -0.184 0.000 2.016 222 Q HA -0.112 4.225 4.340 -0.003 0.000 0.200 222 Q C 2.309 177.996 176.000 -0.523 0.000 0.978 222 Q CA 1.551 57.181 55.803 -0.288 0.000 0.833 222 Q CB -0.102 28.480 28.738 -0.260 0.000 0.895 222 Q HN 0.177 nan 8.270 nan 0.000 0.427 223 V N 1.309 120.905 119.914 -0.531 0.000 2.392 223 V HA -0.261 3.857 4.120 -0.003 0.000 0.249 223 V C 2.212 178.036 176.094 -0.450 0.000 1.059 223 V CA 1.439 63.336 62.300 -0.672 0.000 1.051 223 V CB -0.545 31.080 31.823 -0.331 0.000 0.658 223 V HN 0.338 nan 8.190 nan 0.000 0.455 224 L N -0.517 120.552 121.223 -0.256 0.000 2.131 224 L HA -0.181 4.157 4.340 -0.003 0.000 0.210 224 L C 2.642 179.429 176.870 -0.138 0.000 1.092 224 L CA 1.576 56.331 54.840 -0.141 0.000 0.759 224 L CB -0.460 41.545 42.059 -0.090 0.000 0.903 224 L HN 0.294 nan 8.230 nan 0.000 0.435 225 K N -0.818 119.477 120.400 -0.176 0.000 2.148 225 K HA -0.133 4.185 4.320 -0.003 0.000 0.204 225 K C 2.063 178.614 176.600 -0.082 0.000 1.050 225 K CA 1.023 57.239 56.287 -0.118 0.000 0.942 225 K CB -0.143 32.286 32.500 -0.119 0.000 0.724 225 K HN 0.147 nan 8.250 nan 0.000 0.446 226 F N 1.654 121.350 119.950 -0.424 0.000 2.126 226 F HA -0.118 4.413 4.527 0.007 0.000 0.299 226 F C 2.031 177.567 175.800 -0.440 0.000 1.096 226 F CA 1.123 58.697 58.000 -0.709 0.000 1.255 226 F CB -0.729 37.459 39.000 -1.353 0.000 0.997 226 F HN -0.028 nan 8.300 nan 0.000 0.479 227 R N 0.270 120.758 120.500 -0.021 0.000 2.339 227 R HA -0.070 4.268 4.340 -0.003 0.000 0.199 227 R C 1.582 177.945 176.300 0.105 0.000 1.018 227 R CA 0.503 56.712 56.100 0.182 0.000 1.036 227 R CB -0.215 30.181 30.300 0.160 0.000 0.899 227 R HN 0.312 nan 8.270 nan 0.000 0.473 228 K N 0.210 120.630 120.400 0.033 0.000 2.361 228 K HA 0.147 4.464 4.320 -0.003 0.000 0.194 228 K C 0.579 177.178 176.600 -0.001 0.000 1.032 228 K CA 0.051 56.342 56.287 0.006 0.000 1.048 228 K CB 0.381 32.866 32.500 -0.025 0.000 0.842 228 K HN 0.085 nan 8.250 nan 0.000 0.526 229 L N 1.382 122.614 121.223 0.014 0.000 2.472 229 L HA 0.048 4.386 4.340 -0.003 0.000 0.260 229 L C 0.174 177.035 176.870 -0.016 0.000 1.209 229 L CA 0.095 54.940 54.840 0.008 0.000 0.817 229 L CB 0.356 42.460 42.059 0.075 0.000 1.106 229 L HN 0.147 nan 8.230 nan 0.000 0.479 230 N N -0.411 118.277 118.700 -0.020 0.000 2.272 230 N HA 0.266 5.004 4.740 -0.003 0.000 0.305 230 N C -0.088 175.433 175.510 0.018 0.000 1.103 230 N CA -0.690 52.349 53.050 -0.018 0.000 0.791 230 N CB 1.784 40.283 38.487 0.019 0.000 1.356 230 N HN 0.345 nan 8.380 nan 0.000 0.486 231 F N 0.485 120.474 119.950 0.065 0.000 2.270 231 F HA -0.001 4.502 4.527 -0.039 0.000 0.295 231 F C 1.652 177.458 175.800 0.011 0.000 1.087 231 F CA 0.260 58.285 58.000 0.042 0.000 1.365 231 F CB -0.222 38.806 39.000 0.046 0.000 1.056 231 F HN 0.486 nan 8.300 nan 0.000 0.506 232 N N 0.652 119.476 118.700 0.207 0.000 2.381 232 N HA 0.200 4.938 4.740 -0.003 0.000 0.254 232 N C 0.439 175.986 175.510 0.063 0.000 1.264 232 N CA 0.254 53.367 53.050 0.105 0.000 0.942 232 N CB 0.735 39.274 38.487 0.087 0.000 1.190 232 N HN 0.104 nan 8.380 nan 0.000 0.495 233 G N -0.790 108.030 108.800 0.034 0.000 2.502 233 G HA2 0.162 4.119 3.960 -0.003 0.000 0.305 233 G HA3 0.162 4.119 3.960 -0.003 0.000 0.305 233 G C -0.533 174.375 174.900 0.014 0.000 1.190 233 G CA -0.583 44.528 45.100 0.018 0.000 0.933 233 G HN 0.740 nan 8.290 nan 0.000 0.503 234 E N -0.755 119.448 120.200 0.005 0.000 2.465 234 E HA 0.344 4.692 4.350 -0.003 0.000 0.260 234 E C 1.323 177.926 176.600 0.004 0.000 0.980 234 E CA 1.214 57.615 56.400 0.003 0.000 0.927 234 E CB 0.103 29.801 29.700 -0.003 0.000 0.934 234 E HN 1.046 nan 8.360 nan 0.000 0.459 235 G N 3.347 112.151 108.800 0.005 0.000 2.175 235 G HA2 -0.268 3.690 3.960 -0.003 0.000 0.244 235 G HA3 -0.268 3.690 3.960 -0.003 0.000 0.244 235 G C -0.215 174.690 174.900 0.008 0.000 0.982 235 G CA 0.383 45.486 45.100 0.005 0.000 0.641 235 G HN 0.574 nan 8.290 nan 0.000 0.527 236 E N 0.826 121.034 120.200 0.013 0.000 2.249 236 E HA 0.575 4.923 4.350 -0.003 0.000 0.263 236 E C -2.537 174.077 176.600 0.023 0.000 0.950 236 E CA -2.274 54.136 56.400 0.016 0.000 0.827 236 E CB 1.258 30.968 29.700 0.017 0.000 1.220 236 E HN 0.135 nan 8.360 nan 0.000 0.411 237 P HA -0.029 nan 4.420 nan 0.000 0.268 237 P C -0.749 176.579 177.300 0.047 0.000 1.205 237 P CA 0.042 63.161 63.100 0.032 0.000 0.771 237 P CB 0.438 32.156 31.700 0.030 0.000 0.858 238 E N 2.032 122.260 120.200 0.047 0.000 2.265 238 E HA 0.030 4.378 4.350 -0.003 0.000 0.272 238 E C -0.634 176.015 176.600 0.080 0.000 1.067 238 E CA -0.017 56.417 56.400 0.057 0.000 0.900 238 E CB 0.144 29.869 29.700 0.042 0.000 1.017 238 E HN 0.337 nan 8.360 nan 0.000 0.431 239 E N 4.830 125.099 120.200 0.115 0.000 2.182 239 E HA 0.239 4.587 4.350 -0.003 0.000 0.258 239 E C -0.581 176.104 176.600 0.142 0.000 0.879 239 E CA -0.471 56.034 56.400 0.174 0.000 0.754 239 E CB 1.320 31.185 29.700 0.274 0.000 1.162 239 E HN 0.469 nan 8.360 nan 0.000 0.419 240 L N 2.651 123.922 121.223 0.081 0.000 2.461 240 L HA 0.202 4.540 4.340 -0.003 0.000 0.272 240 L C 0.592 177.305 176.870 -0.262 0.000 1.197 240 L CA -0.011 54.819 54.840 -0.017 0.000 0.836 240 L CB 0.314 42.397 42.059 0.039 0.000 1.105 240 L HN 0.532 nan 8.230 nan 0.000 0.477 241 M N 5.075 124.376 119.600 -0.498 0.000 2.455 241 M HA 0.313 4.791 4.480 -0.003 0.000 0.331 241 M C -0.804 175.311 176.300 -0.307 0.000 1.481 241 M CA -0.219 54.435 55.300 -1.077 0.000 1.362 241 M CB -0.109 32.210 32.600 -0.468 0.000 1.564 241 M HN 0.456 nan 8.290 nan 0.000 0.458 242 V N 0.989 120.721 119.914 -0.304 0.000 3.087 242 V HA 0.527 4.645 4.120 -0.003 0.000 0.306 242 V C -0.561 175.510 176.094 -0.038 0.000 1.187 242 V CA -1.059 61.218 62.300 -0.038 0.000 0.999 242 V CB 1.993 33.922 31.823 0.176 0.000 1.049 242 V HN 0.750 nan 8.190 nan 0.000 0.431 243 D N 2.273 122.677 120.400 0.005 0.000 2.699 243 D HA -0.154 4.484 4.640 -0.003 0.000 0.239 243 D C 0.322 176.372 176.300 -0.417 0.000 1.136 243 D CA 1.363 55.367 54.000 0.007 0.000 0.668 243 D CB -0.888 39.918 40.800 0.010 0.000 1.060 243 D HN 1.067 nan 8.370 nan 0.000 0.429 244 N N 0.247 118.640 118.700 -0.512 0.000 2.597 244 N HA 0.032 4.770 4.740 -0.003 0.000 0.269 244 N C 0.056 175.202 175.510 -0.606 0.000 1.204 244 N CA -0.512 51.869 53.050 -1.114 0.000 0.947 244 N CB -0.431 37.602 38.487 -0.755 0.000 1.258 244 N HN 0.469 nan 8.380 nan 0.000 0.508 245 W N -0.448 120.708 121.300 -0.240 0.000 2.689 245 W HA 0.560 5.218 4.660 -0.004 0.000 0.340 245 W C -0.461 176.189 176.519 0.217 0.000 1.060 245 W CA -1.116 56.266 57.345 0.061 0.000 1.218 245 W CB 0.756 30.247 29.460 0.051 0.000 1.410 245 W HN -0.158 nan 8.180 nan 0.000 0.528 246 R N 3.141 123.886 120.500 0.408 0.000 2.407 246 R HA 0.446 4.783 4.340 -0.003 0.000 0.303 246 R C -2.316 174.144 176.300 0.267 0.000 0.981 246 R CA -1.582 54.647 56.100 0.213 0.000 0.905 246 R CB 1.425 31.875 30.300 0.250 0.000 1.099 246 R HN 0.112 nan 8.270 nan 0.000 0.459 247 P HA 0.048 nan 4.420 nan 0.000 0.272 247 P C -1.037 176.305 177.300 0.069 0.000 1.230 247 P CA -0.231 62.990 63.100 0.201 0.000 0.788 247 P CB 0.680 32.430 31.700 0.083 0.000 0.949 248 A N 2.508 125.350 122.820 0.037 0.000 2.540 248 A HA 0.115 4.433 4.320 -0.003 0.000 0.239 248 A C 0.301 177.858 177.584 -0.044 0.000 1.061 248 A CA 0.212 52.221 52.037 -0.046 0.000 0.758 248 A CB -0.423 18.538 19.000 -0.066 0.000 0.991 248 A HN 0.424 nan 8.150 nan 0.000 0.502 249 Q N 1.743 121.508 119.800 -0.057 0.000 2.215 249 Q HA 0.484 4.822 4.340 -0.003 0.000 0.256 249 Q C -2.396 173.575 176.000 -0.048 0.000 0.972 249 Q CA -2.027 53.754 55.803 -0.036 0.000 0.889 249 Q CB 0.839 29.574 28.738 -0.005 0.000 1.281 249 Q HN 0.637 nan 8.270 nan 0.000 0.456 250 P HA 0.000 nan 4.420 nan 0.000 0.271 250 P C 0.492 177.772 177.300 -0.034 0.000 1.216 250 P CA -0.183 62.895 63.100 -0.037 0.000 0.771 250 P CB 0.883 32.568 31.700 -0.026 0.000 0.864 251 L N 3.583 124.775 121.223 -0.052 0.000 2.141 251 L HA -0.124 4.214 4.340 -0.003 0.000 0.209 251 L C 1.422 178.286 176.870 -0.010 0.000 1.094 251 L CA 1.536 56.342 54.840 -0.056 0.000 0.763 251 L CB -0.829 41.174 42.059 -0.092 0.000 0.908 251 L HN 0.528 nan 8.230 nan 0.000 0.437 252 K N -1.062 119.335 120.400 -0.006 0.000 1.867 252 K HA -0.394 3.923 4.320 -0.003 0.000 0.140 252 K C 0.588 177.198 176.600 0.016 0.000 1.408 252 K CA 1.820 58.112 56.287 0.008 0.000 0.461 252 K CB -1.395 31.116 32.500 0.020 0.000 0.594 252 K HN 0.294 nan 8.250 nan 0.000 0.888 253 N N 2.065 120.782 118.700 0.029 0.000 2.878 253 N HA 0.035 4.773 4.740 -0.003 0.000 0.282 253 N C -0.873 174.666 175.510 0.049 0.000 1.284 253 N CA 0.093 53.163 53.050 0.034 0.000 1.053 253 N CB 0.096 38.605 38.487 0.036 0.000 1.382 253 N HN 0.133 nan 8.380 nan 0.000 0.529 254 R N 0.051 120.581 120.500 0.050 0.000 2.750 254 R HA 0.300 4.638 4.340 -0.003 0.000 0.281 254 R C -0.816 175.520 176.300 0.060 0.000 0.972 254 R CA -0.787 55.362 56.100 0.082 0.000 0.912 254 R CB 1.917 32.300 30.300 0.138 0.000 1.187 254 R HN 0.186 nan 8.270 nan 0.000 0.464 255 Q N 3.192 123.040 119.800 0.081 0.000 2.322 255 Q HA 0.372 4.710 4.340 -0.003 0.000 0.265 255 Q C -1.017 175.048 176.000 0.107 0.000 0.985 255 Q CA -0.546 55.297 55.803 0.067 0.000 0.849 255 Q CB 1.285 30.059 28.738 0.060 0.000 1.274 255 Q HN 0.569 nan 8.270 nan 0.000 0.449 256 I N 3.904 124.522 120.570 0.080 0.000 2.342 256 I HA 0.281 4.449 4.170 -0.003 0.000 0.291 256 I C -0.159 176.053 176.117 0.158 0.000 1.010 256 I CA -0.368 61.012 61.300 0.134 0.000 1.308 256 I CB 1.196 39.214 38.000 0.031 0.000 1.400 256 I HN 0.461 nan 8.210 nan 0.000 0.488 257 K N 4.839 125.368 120.400 0.216 0.000 2.156 257 K HA 0.773 5.091 4.320 -0.003 0.000 0.254 257 K C -0.688 176.028 176.600 0.193 0.000 0.950 257 K CA -0.649 55.730 56.287 0.153 0.000 0.849 257 K CB 2.140 34.703 32.500 0.106 0.000 1.100 257 K HN 0.668 nan 8.250 nan 0.000 0.434 258 A N 0.671 123.511 122.820 0.035 0.000 2.324 258 A HA 0.310 4.627 4.320 -0.003 0.000 0.330 258 A C 0.570 177.970 177.584 -0.305 0.000 1.165 258 A CA -0.626 51.287 52.037 -0.207 0.000 0.813 258 A CB 0.963 19.651 19.000 -0.521 0.000 1.197 258 A HN 0.776 nan 8.150 nan 0.000 0.484 259 S N 0.434 115.871 115.700 -0.439 0.000 2.575 259 S HA 0.350 4.818 4.470 -0.003 0.000 0.215 259 S C 0.102 174.735 174.600 0.056 0.000 0.966 259 S CA 0.155 58.095 58.200 -0.434 0.000 0.911 259 S CB -0.731 61.833 63.200 -1.059 0.000 0.780 259 S HN 1.118 nan 8.310 nan 0.000 0.514 260 F N -0.559 119.371 119.950 -0.033 0.000 2.650 260 F HA 0.840 5.365 4.527 -0.004 0.000 0.320 260 F C -0.519 175.213 175.800 -0.114 0.000 1.091 260 F CA -1.708 56.262 58.000 -0.050 0.000 0.962 260 F CB 1.082 39.973 39.000 -0.182 0.000 1.363 260 F HN -0.168 nan 8.300 nan 0.000 0.482 261 K N 0.000 120.234 120.400 -0.277 0.000 2.780 261 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 261 K CA 0.000 56.078 56.287 -0.347 0.000 0.838 261 K CB 0.000 32.181 32.500 -0.532 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543