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 3lm2_1_A DATA FIRST_RESID 2 DATA SEQUENCE AEDQTVLAID IGGSHVKIGL STDGEERKVE SGKTXTGPEX VAAVTAXAKD DATA SEQUENCE XTYDVIAXGY PGPVVHNKPL REPVNLGEGW VGYDYEGAFG RPVRIVNDAL DATA SEQUENCE XQAIGSYNGG RXLFLGLGTG LGAAXIVENV AQPXEIAHLP YRKGKTYEHY DATA SEQUENCE VSEAYREKKG NAKWQKRVQD VVERLSAALE PDEVVIGGGN VERLENLPPK DATA SEQUENCE CRRGDNAXAF EGGFRLWKNA DLIV 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.656 177.584 0.121 0.000 1.274 2 A CA 0.000 52.122 52.037 0.141 0.000 0.836 2 A CB 0.000 19.088 19.000 0.146 0.000 0.831 3 E N 0.658 120.908 120.200 0.083 0.000 2.209 3 E HA -0.223 4.127 4.350 0.000 0.000 0.196 3 E C 1.195 177.819 176.600 0.040 0.000 0.993 3 E CA 1.907 58.346 56.400 0.066 0.000 0.819 3 E CB -0.751 28.977 29.700 0.048 0.000 0.745 3 E HN 0.584 nan 8.360 nan 0.000 0.477 4 D N -0.184 120.230 120.400 0.023 0.000 2.348 4 D HA 0.009 4.649 4.640 0.000 0.000 0.211 4 D C 0.417 176.697 176.300 -0.034 0.000 0.998 4 D CA 0.077 54.073 54.000 -0.007 0.000 0.873 4 D CB 0.070 40.864 40.800 -0.009 0.000 0.925 4 D HN 0.294 nan 8.370 nan 0.000 0.524 5 Q N 0.764 120.540 119.800 -0.039 0.000 2.361 5 Q HA 0.091 4.431 4.340 0.000 0.000 0.276 5 Q C 0.062 175.989 176.000 -0.122 0.000 1.022 5 Q CA 0.581 56.318 55.803 -0.110 0.000 0.898 5 Q CB 0.397 29.019 28.738 -0.194 0.000 1.246 5 Q HN -0.017 nan 8.270 nan 0.000 0.410 6 T N 2.300 116.769 114.554 -0.142 0.000 2.749 6 T HA 0.354 4.704 4.350 0.000 0.000 0.295 6 T C -0.004 174.603 174.700 -0.156 0.000 0.936 6 T CA -0.433 61.583 62.100 -0.140 0.000 1.060 6 T CB 0.562 69.367 68.868 -0.105 0.000 0.904 6 T HN 0.205 nan 8.240 nan 0.000 0.500 7 V N 4.920 124.743 119.914 -0.152 0.000 2.435 7 V HA 0.428 4.549 4.120 0.000 0.000 0.290 7 V C -0.175 175.895 176.094 -0.040 0.000 1.030 7 V CA -0.960 61.286 62.300 -0.089 0.000 0.881 7 V CB 1.625 33.518 31.823 0.117 0.000 0.983 7 V HN 0.647 nan 8.190 nan 0.000 0.445 8 L N 5.097 126.267 121.223 -0.088 0.000 2.265 8 L HA 0.788 5.128 4.340 0.000 0.000 0.289 8 L C 0.354 177.143 176.870 -0.135 0.000 1.033 8 L CA 0.042 54.757 54.840 -0.208 0.000 0.814 8 L CB 0.775 42.483 42.059 -0.585 0.000 1.203 8 L HN 0.769 nan 8.230 nan 0.000 0.423 9 A N 6.556 129.307 122.820 -0.115 0.000 2.301 9 A HA 0.762 5.082 4.320 0.000 0.000 0.312 9 A C -0.558 176.897 177.584 -0.215 0.000 1.182 9 A CA -0.444 51.492 52.037 -0.168 0.000 0.826 9 A CB 0.331 19.111 19.000 -0.367 0.000 1.134 9 A HN 0.698 nan 8.150 nan 0.000 0.501 10 I N 2.165 122.710 120.570 -0.041 0.000 2.439 10 I HA 0.239 4.409 4.170 0.000 0.000 0.285 10 I C -1.093 175.114 176.117 0.149 0.000 1.021 10 I CA -0.539 60.796 61.300 0.059 0.000 1.091 10 I CB 2.034 40.073 38.000 0.065 0.000 1.242 10 I HN 0.612 nan 8.210 nan 0.000 0.439 11 D N 8.402 128.944 120.400 0.237 0.000 2.427 11 D HA 0.417 5.057 4.640 0.000 0.000 0.226 11 D C -0.611 175.769 176.300 0.133 0.000 1.076 11 D CA -0.211 53.890 54.000 0.168 0.000 0.849 11 D CB 0.815 41.712 40.800 0.162 0.000 1.052 11 D HN 0.329 nan 8.370 nan 0.000 0.515 12 I N 3.086 123.711 120.570 0.093 0.000 2.331 12 I HA 0.576 4.746 4.170 0.000 0.000 0.292 12 I C 1.054 177.158 176.117 -0.022 0.000 0.998 12 I CA -0.434 60.909 61.300 0.071 0.000 1.267 12 I CB 1.830 39.873 38.000 0.073 0.000 1.386 12 I HN 0.364 nan 8.210 nan 0.000 0.476 13 G N 2.850 111.648 108.800 -0.002 0.000 2.733 13 G HA2 0.465 4.425 3.960 0.000 0.000 0.288 13 G HA3 0.465 4.425 3.960 0.000 0.000 0.288 13 G C 0.603 175.474 174.900 -0.048 0.000 1.373 13 G CA -0.371 44.705 45.100 -0.040 0.000 0.895 13 G HN 0.662 nan 8.290 nan 0.000 0.479 14 G N -0.535 108.224 108.800 -0.067 0.000 2.534 14 G HA2 0.078 4.038 3.960 0.000 0.000 0.217 14 G HA3 0.078 4.038 3.960 0.000 0.000 0.217 14 G C 1.398 176.256 174.900 -0.069 0.000 1.128 14 G CA 1.667 46.725 45.100 -0.070 0.000 0.784 14 G HN 0.532 nan 8.290 nan 0.000 0.542 15 S N -1.079 114.577 115.700 -0.074 0.000 2.506 15 S HA 0.248 4.718 4.470 0.000 0.000 0.230 15 S C 0.229 174.555 174.600 -0.455 0.000 1.066 15 S CA -0.004 58.077 58.200 -0.199 0.000 0.940 15 S CB 0.219 63.358 63.200 -0.101 0.000 0.818 15 S HN 0.519 nan 8.310 nan 0.000 0.518 16 H N -0.914 118.173 119.070 0.029 0.000 2.961 16 H HA 0.556 5.112 4.556 0.000 0.000 0.371 16 H C -1.290 174.081 175.328 0.072 0.000 1.190 16 H CA -0.678 55.401 56.048 0.051 0.000 1.138 16 H CB 1.475 31.263 29.762 0.043 0.000 1.816 16 H HN -0.096 nan 8.280 nan 0.000 0.551 17 V N 2.785 122.839 119.914 0.234 0.000 2.370 17 V HA 0.290 4.410 4.120 0.000 0.000 0.279 17 V C -0.347 175.876 176.094 0.215 0.000 1.029 17 V CA -0.620 61.807 62.300 0.212 0.000 0.870 17 V CB 0.840 32.794 31.823 0.218 0.000 0.984 17 V HN 0.609 nan 8.190 nan 0.000 0.451 18 K N 6.116 126.648 120.400 0.221 0.000 2.221 18 K HA 0.761 5.081 4.320 0.000 0.000 0.258 18 K C -0.641 176.173 176.600 0.356 0.000 0.944 18 K CA -0.518 55.931 56.287 0.269 0.000 0.823 18 K CB 2.333 34.966 32.500 0.222 0.000 1.113 18 K HN 0.747 nan 8.250 nan 0.000 0.431 19 I N -2.101 118.625 120.570 0.261 0.000 2.785 19 I HA 0.857 5.027 4.170 0.000 0.000 0.302 19 I C -0.435 175.468 176.117 -0.357 0.000 1.069 19 I CA -0.826 60.439 61.300 -0.058 0.000 1.045 19 I CB 2.497 40.442 38.000 -0.093 0.000 1.236 19 I HN 0.621 nan 8.210 nan 0.000 0.429 20 G N 4.456 112.700 108.800 -0.927 0.000 2.720 20 G HA2 0.569 4.529 3.960 0.000 0.000 0.295 20 G HA3 0.569 4.529 3.960 0.000 0.000 0.295 20 G C -1.696 173.032 174.900 -0.287 0.000 1.437 20 G CA -0.865 43.831 45.100 -0.674 0.000 0.886 20 G HN 0.659 nan 8.290 nan 0.000 0.509 21 L N 1.440 122.589 121.223 -0.124 0.000 2.307 21 L HA 0.265 4.606 4.340 0.000 0.000 0.282 21 L C 2.004 178.613 176.870 -0.434 0.000 1.051 21 L CA -0.577 54.163 54.840 -0.167 0.000 0.804 21 L CB 1.996 43.978 42.059 -0.129 0.000 1.197 21 L HN 0.793 nan 8.230 nan 0.000 0.431 22 S N -1.008 114.178 115.700 -0.857 0.000 2.442 22 S HA -0.168 4.302 4.470 0.000 0.000 0.236 22 S C 1.556 175.784 174.600 -0.620 0.000 1.007 22 S CA 1.304 58.654 58.200 -1.417 0.000 0.965 22 S CB -0.623 61.951 63.200 -1.043 0.000 0.773 22 S HN 0.861 nan 8.310 nan 0.000 0.504 23 T N -0.412 113.935 114.554 -0.346 0.000 3.085 23 T HA 0.082 4.432 4.350 0.000 0.000 0.263 23 T C 0.937 175.562 174.700 -0.124 0.000 1.127 23 T CA 1.029 63.016 62.100 -0.188 0.000 1.103 23 T CB -0.296 68.498 68.868 -0.124 0.000 0.921 23 T HN 0.743 nan 8.240 nan 0.000 0.510 24 D N -1.395 118.934 120.400 -0.117 0.000 2.292 24 D HA 0.203 4.844 4.640 0.000 0.000 0.322 24 D C 1.522 177.839 176.300 0.028 0.000 1.087 24 D CA 0.393 54.372 54.000 -0.035 0.000 0.857 24 D CB -0.669 40.122 40.800 -0.015 0.000 1.445 24 D HN 0.373 nan 8.370 nan 0.000 0.528 25 G N -0.197 108.638 108.800 0.059 0.000 2.189 25 G HA2 -0.185 3.775 3.960 0.000 0.000 0.267 25 G HA3 -0.185 3.775 3.960 0.000 0.000 0.267 25 G C 0.389 175.439 174.900 0.251 0.000 0.975 25 G CA 0.800 46.047 45.100 0.246 0.000 0.644 25 G HN 0.915 nan 8.290 nan 0.000 0.537 26 E N 0.444 120.731 120.200 0.145 0.000 2.316 26 E HA 0.594 4.944 4.350 0.000 0.000 0.275 26 E C 0.174 176.884 176.600 0.183 0.000 1.029 26 E CA 0.318 56.801 56.400 0.139 0.000 0.871 26 E CB 0.561 30.306 29.700 0.076 0.000 1.022 26 E HN 0.773 nan 8.360 nan 0.000 0.418 27 E N 1.501 121.841 120.200 0.234 0.000 2.266 27 E HA 0.436 4.786 4.350 0.000 0.000 0.277 27 E C -0.411 176.283 176.600 0.156 0.000 1.018 27 E CA -0.458 56.125 56.400 0.306 0.000 0.840 27 E CB 0.646 30.512 29.700 0.277 0.000 1.082 27 E HN 0.534 nan 8.360 nan 0.000 0.395 28 R N 2.689 123.274 120.500 0.142 0.000 2.803 28 R HA 0.480 4.820 4.340 0.000 0.000 0.276 28 R C -0.820 175.545 176.300 0.108 0.000 0.978 28 R CA -0.963 55.193 56.100 0.092 0.000 0.939 28 R CB 2.036 32.375 30.300 0.065 0.000 1.179 28 R HN 0.595 nan 8.270 nan 0.000 0.472 29 K N -0.565 119.883 120.400 0.080 0.000 2.536 29 K HA 0.664 4.984 4.320 0.000 0.000 0.269 29 K C -1.664 175.013 176.600 0.128 0.000 0.965 29 K CA -0.885 55.460 56.287 0.098 0.000 0.860 29 K CB 2.477 34.984 32.500 0.012 0.000 1.423 29 K HN 0.298 nan 8.250 nan 0.000 0.438 30 V N 0.729 120.760 119.914 0.195 0.000 3.049 30 V HA 0.304 4.424 4.120 0.000 0.000 0.309 30 V C -1.219 175.031 176.094 0.260 0.000 1.148 30 V CA -0.679 61.741 62.300 0.201 0.000 0.990 30 V CB 2.175 34.078 31.823 0.135 0.000 1.039 30 V HN 0.950 nan 8.190 nan 0.000 0.430 31 E N 2.201 122.505 120.200 0.174 0.000 2.413 31 E HA 0.217 4.567 4.350 0.000 0.000 0.263 31 E C 0.501 177.100 176.600 -0.001 0.000 1.015 31 E CA 0.659 57.043 56.400 -0.027 0.000 0.916 31 E CB 1.085 30.752 29.700 -0.055 0.000 0.947 31 E HN 0.866 nan 8.360 nan 0.000 0.440 32 S N 2.285 117.952 115.700 -0.054 0.000 2.885 32 S HA 0.552 5.022 4.470 0.000 0.000 0.172 32 S C 0.978 175.582 174.600 0.006 0.000 0.703 32 S CA 0.020 58.237 58.200 0.028 0.000 0.820 32 S CB -0.213 63.027 63.200 0.068 0.000 0.766 32 S HN 0.889 nan 8.310 nan 0.000 0.605 33 G N 0.514 109.300 108.800 -0.024 0.000 2.796 33 G HA2 -0.142 3.819 3.960 0.000 0.000 0.571 33 G HA3 -0.142 3.819 3.960 0.000 0.000 0.571 33 G C 0.201 175.109 174.900 0.014 0.000 1.370 33 G CA -0.062 45.024 45.100 -0.023 0.000 0.856 33 G HN 0.590 nan 8.290 nan 0.000 0.538 34 K N -0.373 120.031 120.400 0.006 0.000 2.442 34 K HA 0.170 4.490 4.320 0.000 0.000 0.198 34 K C 1.867 178.495 176.600 0.047 0.000 1.044 34 K CA 2.286 58.584 56.287 0.018 0.000 0.948 34 K CB -0.578 31.926 32.500 0.006 0.000 0.762 34 K HN 1.433 nan 8.250 nan 0.000 0.472 38 G N 0.652 108.404 108.800 -1.747 0.000 2.491 38 G HA2 -0.035 3.925 3.960 0.000 0.000 0.218 38 G HA3 -0.035 3.925 3.960 0.000 0.000 0.218 38 G C -0.842 173.402 174.900 -1.092 0.000 1.180 38 G CA 1.492 45.510 45.100 -1.803 0.000 0.774 38 G HN 0.668 nan 8.290 nan 0.000 0.562 39 P HA 0.011 nan 4.420 nan 0.000 0.216 39 P C 0.949 178.021 177.300 -0.380 0.000 1.153 39 P CA 0.763 63.451 63.100 -0.686 0.000 0.848 39 P CB 0.076 31.440 31.700 -0.560 0.000 0.787 43 A N 0.580 123.352 122.820 -0.080 0.000 1.933 43 A HA 0.048 4.368 4.320 0.000 0.000 0.218 43 A C 2.201 179.806 177.584 0.035 0.000 1.175 43 A CA 2.778 54.803 52.037 -0.021 0.000 0.628 43 A CB -0.591 18.386 19.000 -0.038 0.000 0.814 43 A HN 0.968 nan 8.150 nan 0.000 0.444 44 A N -0.604 122.243 122.820 0.044 0.000 1.898 44 A HA 0.022 4.342 4.320 0.000 0.000 0.216 44 A C 2.236 179.889 177.584 0.116 0.000 1.181 44 A CA 1.739 53.822 52.037 0.077 0.000 0.620 44 A CB -0.902 18.148 19.000 0.083 0.000 0.819 44 A HN 0.366 nan 8.150 nan 0.000 0.442 45 V N -0.255 119.758 119.914 0.164 0.000 2.295 45 V HA -0.230 3.890 4.120 0.000 0.000 0.246 45 V C 2.755 178.971 176.094 0.203 0.000 1.049 45 V CA 2.496 64.919 62.300 0.205 0.000 1.024 45 V CB -1.295 30.733 31.823 0.343 0.000 0.648 45 V HN 0.601 nan 8.190 nan 0.000 0.447 46 T N 0.247 114.951 114.554 0.250 0.000 2.720 46 T HA -0.063 4.287 4.350 0.000 0.000 0.268 46 T C 1.090 175.892 174.700 0.169 0.000 1.037 46 T CA 1.163 63.414 62.100 0.251 0.000 1.144 46 T CB -0.333 68.660 68.868 0.208 0.000 0.864 46 T HN 0.613 nan 8.240 nan 0.000 0.444 50 K N 0.686 121.172 120.400 0.143 0.000 2.209 50 K HA -0.095 4.226 4.320 0.000 0.000 0.204 50 K C 0.511 177.165 176.600 0.089 0.000 1.048 50 K CA 1.457 57.815 56.287 0.118 0.000 0.940 50 K CB -0.346 32.203 32.500 0.082 0.000 0.729 50 K HN 0.578 nan 8.250 nan 0.000 0.451 54 Y N 0.232 120.479 120.300 -0.087 0.000 2.492 54 Y HA 0.722 5.272 4.550 0.000 0.000 0.346 54 Y C 0.047 175.860 175.900 -0.144 0.000 0.997 54 Y CA -1.366 56.658 58.100 -0.126 0.000 1.025 54 Y CB 1.008 39.389 38.460 -0.131 0.000 1.263 54 Y HN 0.323 nan 8.280 nan 0.000 0.454 55 D N 1.608 121.951 120.400 -0.096 0.000 2.201 55 D HA 0.036 4.676 4.640 0.000 0.000 0.209 55 D C 0.383 176.547 176.300 -0.227 0.000 0.961 55 D CA 1.610 55.500 54.000 -0.184 0.000 0.861 55 D CB 0.746 41.418 40.800 -0.212 0.000 0.997 55 D HN 0.450 nan 8.370 nan 0.000 0.486 56 V N -1.770 117.964 119.914 -0.301 0.000 3.130 56 V HA 0.606 4.726 4.120 0.000 0.000 0.310 56 V C -0.840 175.084 176.094 -0.282 0.000 1.158 56 V CA -1.094 60.909 62.300 -0.496 0.000 1.029 56 V CB 2.663 33.637 31.823 -1.416 0.000 1.057 56 V HN -0.145 nan 8.190 nan 0.000 0.436 57 I N 1.808 122.304 120.570 -0.124 0.000 2.509 57 I HA 0.868 5.038 4.170 0.000 0.000 0.293 57 I C 0.350 176.630 176.117 0.272 0.000 1.020 57 I CA -0.517 60.749 61.300 -0.056 0.000 1.088 57 I CB 1.926 39.754 38.000 -0.287 0.000 1.267 57 I HN 1.094 nan 8.210 nan 0.000 0.430 61 Y N 5.037 125.299 120.300 -0.064 0.000 2.330 61 Y HA 0.682 5.232 4.550 0.000 0.000 0.336 61 Y C -2.091 173.739 175.900 -0.118 0.000 1.036 61 Y CA -2.873 55.166 58.100 -0.102 0.000 1.125 61 Y CB 2.802 41.207 38.460 -0.092 0.000 1.194 61 Y HN 0.327 nan 8.280 nan 0.000 0.469 62 P HA 0.305 nan 4.420 nan 0.000 0.220 62 P C -0.402 176.519 177.300 -0.632 0.000 1.806 62 P CA 0.458 63.233 63.100 -0.542 0.000 0.976 62 P CB -0.005 31.403 31.700 -0.486 0.000 1.952 63 G N 1.761 110.336 108.800 -0.374 0.000 2.349 63 G HA2 0.370 4.330 3.960 0.000 0.000 0.294 63 G HA3 0.370 4.330 3.960 0.000 0.000 0.294 63 G C -3.547 171.440 174.900 0.144 0.000 1.380 63 G CA -0.982 44.058 45.100 -0.100 0.000 0.811 63 G HN -0.137 nan 8.290 nan 0.000 0.519 64 P HA 0.479 nan 4.420 nan 0.000 0.275 64 P C -0.608 176.761 177.300 0.114 0.000 1.227 64 P CA -0.174 62.983 63.100 0.094 0.000 0.781 64 P CB 1.711 33.440 31.700 0.049 0.000 0.906 65 V N 3.307 123.250 119.914 0.048 0.000 2.760 65 V HA 0.386 4.506 4.120 0.000 0.000 0.309 65 V C -0.078 175.995 176.094 -0.035 0.000 1.077 65 V CA -0.746 61.552 62.300 -0.004 0.000 0.910 65 V CB 2.532 34.343 31.823 -0.020 0.000 1.008 65 V HN 0.257 nan 8.190 nan 0.000 0.424 66 V N 3.703 123.598 119.914 -0.031 0.000 2.531 66 V HA 0.515 4.635 4.120 0.000 0.000 0.301 66 V C 0.159 176.257 176.094 0.006 0.000 1.034 66 V CA -0.664 61.602 62.300 -0.057 0.000 0.865 66 V CB 1.428 33.255 31.823 0.008 0.000 0.995 66 V HN 1.022 nan 8.190 nan 0.000 0.424 67 H N 5.860 124.914 119.070 -0.028 0.000 2.445 67 H HA -0.171 4.385 4.556 0.000 0.000 0.322 67 H C 1.089 176.400 175.328 -0.028 0.000 1.053 67 H CA 0.992 57.021 56.048 -0.031 0.000 1.109 67 H CB -0.921 28.829 29.762 -0.020 0.000 1.546 67 H HN 0.974 nan 8.280 nan 0.000 0.397 68 N N -1.384 117.331 118.700 0.025 0.000 2.828 68 N HA -0.169 4.571 4.740 0.000 0.000 0.248 68 N C -0.538 174.981 175.510 0.015 0.000 1.044 68 N CA 1.134 54.187 53.050 0.006 0.000 0.851 68 N CB -0.302 38.199 38.487 0.024 0.000 1.136 68 N HN 0.453 nan 8.380 nan 0.000 0.572 69 K N 0.502 120.913 120.400 0.017 0.000 2.413 69 K HA 0.448 4.769 4.320 0.000 0.000 0.257 69 K C -2.583 173.993 176.600 -0.040 0.000 0.946 69 K CA -1.589 54.715 56.287 0.028 0.000 0.823 69 K CB 2.112 34.652 32.500 0.066 0.000 1.109 69 K HN -0.135 nan 8.250 nan 0.000 0.427 70 P HA 0.026 nan 4.420 nan 0.000 0.268 70 P C 0.472 177.764 177.300 -0.013 0.000 1.204 70 P CA -0.290 62.671 63.100 -0.231 0.000 0.768 70 P CB 0.620 31.994 31.700 -0.543 0.000 0.842 71 L N 2.737 123.985 121.223 0.042 0.000 2.463 71 L HA 0.266 4.606 4.340 0.000 0.000 0.219 71 L C 0.721 177.644 176.870 0.089 0.000 1.088 71 L CA 1.170 56.048 54.840 0.063 0.000 0.849 71 L CB -0.078 42.009 42.059 0.047 0.000 1.012 71 L HN 0.261 nan 8.230 nan 0.000 0.468 72 R N 0.113 120.696 120.500 0.139 0.000 2.698 72 R HA 0.262 4.602 4.340 0.000 0.000 0.275 72 R C -0.859 175.566 176.300 0.208 0.000 1.001 72 R CA -0.662 55.518 56.100 0.133 0.000 0.896 72 R CB 1.401 31.748 30.300 0.079 0.000 1.218 72 R HN -0.064 nan 8.270 nan 0.000 0.462 73 E N 2.674 122.975 120.200 0.168 0.000 2.418 73 E HA 0.157 4.507 4.350 0.000 0.000 0.261 73 E C -2.188 174.413 176.600 0.002 0.000 1.070 73 E CA -1.634 54.870 56.400 0.173 0.000 0.931 73 E CB 0.374 30.174 29.700 0.167 0.000 0.954 73 E HN 0.371 nan 8.360 nan 0.000 0.439 74 P HA 0.010 nan 4.420 nan 0.000 0.271 74 P C 0.916 178.096 177.300 -0.200 0.000 1.216 74 P CA -0.095 62.773 63.100 -0.387 0.000 0.776 74 P CB 0.624 31.891 31.700 -0.723 0.000 0.881 75 V N 2.108 121.919 119.914 -0.172 0.000 2.407 75 V HA -0.182 3.938 4.120 0.000 0.000 0.248 75 V C 1.282 177.326 176.094 -0.083 0.000 1.055 75 V CA 1.847 64.089 62.300 -0.096 0.000 1.049 75 V CB -0.776 30.998 31.823 -0.082 0.000 0.662 75 V HN 0.615 nan 8.190 nan 0.000 0.455 76 N N -0.475 118.154 118.700 -0.118 0.000 2.235 76 N HA 0.358 5.098 4.740 0.000 0.000 0.231 76 N C -0.134 175.335 175.510 -0.070 0.000 1.177 76 N CA 0.101 53.103 53.050 -0.081 0.000 0.874 76 N CB 1.268 39.706 38.487 -0.083 0.000 1.097 76 N HN 0.365 nan 8.380 nan 0.000 0.518 77 L N -1.270 119.907 121.223 -0.078 0.000 2.171 77 L HA 0.643 4.983 4.340 0.000 0.000 0.253 77 L C 1.231 178.171 176.870 0.116 0.000 1.054 77 L CA -1.178 53.673 54.840 0.019 0.000 0.927 77 L CB 0.637 42.680 42.059 -0.026 0.000 1.513 77 L HN -0.102 nan 8.230 nan 0.000 0.471 78 G N -0.907 108.052 108.800 0.266 0.000 2.489 78 G HA2 0.342 4.302 3.960 0.000 0.000 0.271 78 G HA3 0.342 4.302 3.960 0.000 0.000 0.271 78 G C -0.381 174.750 174.900 0.384 0.000 1.427 78 G CA -0.309 44.942 45.100 0.253 0.000 1.057 78 G HN 0.587 nan 8.290 nan 0.000 0.532 79 E N -1.772 118.583 120.200 0.258 0.000 2.803 79 E HA 0.467 4.817 4.350 0.000 0.000 0.250 79 E C 0.821 177.516 176.600 0.159 0.000 1.102 79 E CA -0.227 56.340 56.400 0.279 0.000 1.017 79 E CB 0.814 30.601 29.700 0.145 0.000 1.346 79 E HN 0.922 nan 8.360 nan 0.000 0.532 80 G N -0.178 108.675 108.800 0.089 0.000 2.143 80 G HA2 -0.231 3.729 3.960 0.000 0.000 0.248 80 G HA3 -0.231 3.729 3.960 0.000 0.000 0.248 80 G C 0.135 174.922 174.900 -0.188 0.000 0.991 80 G CA 0.644 45.675 45.100 -0.114 0.000 0.689 80 G HN 0.537 nan 8.290 nan 0.000 0.522 81 W N -0.602 120.736 121.300 0.064 0.000 2.683 81 W HA 0.487 5.147 4.660 0.000 0.000 0.267 81 W C 1.317 177.961 176.519 0.208 0.000 1.243 81 W CA 0.200 57.663 57.345 0.196 0.000 1.380 81 W CB 0.089 29.763 29.460 0.356 0.000 1.063 81 W HN 0.173 nan 8.180 nan 0.000 0.599 82 V N 1.610 121.740 119.914 0.359 0.000 2.530 82 V HA 0.454 4.574 4.120 0.000 0.000 0.282 82 V C 1.196 177.397 176.094 0.178 0.000 1.048 82 V CA 0.932 63.374 62.300 0.237 0.000 0.997 82 V CB 0.387 32.319 31.823 0.182 0.000 0.987 82 V HN 0.519 nan 8.190 nan 0.000 0.477 83 G N 3.671 112.565 108.800 0.158 0.000 2.162 83 G HA2 -0.312 3.648 3.960 0.000 0.000 0.260 83 G HA3 -0.312 3.648 3.960 0.000 0.000 0.260 83 G C -0.055 174.893 174.900 0.080 0.000 0.976 83 G CA 0.379 45.541 45.100 0.103 0.000 0.655 83 G HN 0.829 nan 8.290 nan 0.000 0.533 84 Y N 1.553 121.790 120.300 -0.106 0.000 2.309 84 Y HA 0.502 5.052 4.550 0.000 0.000 0.327 84 Y C 0.416 176.083 175.900 -0.387 0.000 1.172 84 Y CA -0.971 56.923 58.100 -0.343 0.000 1.280 84 Y CB 1.226 39.312 38.460 -0.625 0.000 1.234 84 Y HN 0.093 nan 8.280 nan 0.000 0.512 85 D N 4.695 124.540 120.400 -0.924 0.000 2.558 85 D HA 0.017 4.657 4.640 0.000 0.000 0.221 85 D C 0.209 176.080 176.300 -0.714 0.000 1.143 85 D CA 0.253 53.890 54.000 -0.605 0.000 1.010 85 D CB -0.496 40.048 40.800 -0.428 0.000 1.068 85 D HN 0.577 nan 8.370 nan 0.000 0.511 86 Y N 1.137 121.296 120.300 -0.234 0.000 2.165 86 Y HA -0.168 4.383 4.550 0.000 0.000 0.286 86 Y C 2.341 178.314 175.900 0.123 0.000 1.155 86 Y CA 1.445 59.549 58.100 0.006 0.000 1.164 86 Y CB -0.222 38.396 38.460 0.263 0.000 0.978 86 Y HN 0.409 nan 8.280 nan 0.000 0.513 87 E N -0.024 120.321 120.200 0.241 0.000 2.051 87 E HA -0.164 4.186 4.350 0.000 0.000 0.192 87 E C 2.559 179.229 176.600 0.117 0.000 0.991 87 E CA 1.269 57.796 56.400 0.211 0.000 0.799 87 E CB -0.554 29.239 29.700 0.155 0.000 0.748 87 E HN 0.460 nan 8.360 nan 0.000 0.449 88 G N 0.489 109.287 108.800 -0.004 0.000 2.402 88 G HA2 -0.239 3.721 3.960 0.000 0.000 0.216 88 G HA3 -0.239 3.721 3.960 0.000 0.000 0.216 88 G C 1.661 176.523 174.900 -0.062 0.000 1.162 88 G CA 0.868 45.940 45.100 -0.047 0.000 0.777 88 G HN 0.425 nan 8.290 nan 0.000 0.539 89 A N 0.249 122.975 122.820 -0.157 0.000 1.902 89 A HA 0.147 4.467 4.320 0.000 0.000 0.217 89 A C 2.104 179.630 177.584 -0.096 0.000 1.181 89 A CA 1.278 53.205 52.037 -0.184 0.000 0.623 89 A CB -0.458 18.352 19.000 -0.317 0.000 0.818 89 A HN 0.287 nan 8.150 nan 0.000 0.443 90 F N -0.694 119.308 119.950 0.086 0.000 2.512 90 F HA 0.280 4.807 4.527 0.000 0.000 0.296 90 F C 1.975 177.828 175.800 0.088 0.000 1.110 90 F CA 0.543 58.621 58.000 0.130 0.000 1.446 90 F CB -0.332 38.778 39.000 0.185 0.000 1.092 90 F HN 0.374 nan 8.300 nan 0.000 0.554 91 G N 1.074 110.007 108.800 0.223 0.000 2.221 91 G HA2 -0.270 3.690 3.960 0.000 0.000 0.265 91 G HA3 -0.270 3.690 3.960 0.000 0.000 0.265 91 G C 0.106 175.067 174.900 0.102 0.000 1.041 91 G CA -0.028 45.142 45.100 0.116 0.000 0.807 91 G HN 0.224 nan 8.290 nan 0.000 0.502 92 R N -1.179 119.413 120.500 0.152 0.000 2.739 92 R HA 0.464 4.804 4.340 0.000 0.000 0.271 92 R C -3.042 173.325 176.300 0.111 0.000 1.010 92 R CA -2.110 54.039 56.100 0.082 0.000 0.897 92 R CB 0.944 31.286 30.300 0.070 0.000 1.236 92 R HN -0.010 nan 8.270 nan 0.000 0.466 93 P HA 0.121 nan 4.420 nan 0.000 0.268 93 P C -0.655 176.805 177.300 0.267 0.000 1.205 93 P CA -0.156 63.049 63.100 0.174 0.000 0.771 93 P CB 0.561 32.360 31.700 0.164 0.000 0.858 94 V N 4.497 124.629 119.914 0.364 0.000 2.577 94 V HA 0.417 4.537 4.120 0.000 0.000 0.303 94 V C 0.164 176.442 176.094 0.306 0.000 1.042 94 V CA -0.626 61.880 62.300 0.343 0.000 0.872 94 V CB 1.968 33.959 31.823 0.280 0.000 0.998 94 V HN 0.435 nan 8.190 nan 0.000 0.423 95 R N 4.251 124.913 120.500 0.270 0.000 2.532 95 R HA 0.804 5.144 4.340 0.000 0.000 0.295 95 R C -1.196 175.103 176.300 -0.001 0.000 0.968 95 R CA -0.617 55.475 56.100 -0.014 0.000 0.916 95 R CB 2.164 32.251 30.300 -0.354 0.000 1.124 95 R HN 0.607 nan 8.270 nan 0.000 0.463 96 I N 3.202 123.744 120.570 -0.048 0.000 2.499 96 I HA 0.385 4.555 4.170 0.000 0.000 0.288 96 I C -0.473 175.607 176.117 -0.062 0.000 1.048 96 I CA -1.074 60.192 61.300 -0.056 0.000 1.062 96 I CB 2.031 39.963 38.000 -0.115 0.000 1.238 96 I HN 0.354 nan 8.210 nan 0.000 0.426 97 V N 2.135 122.026 119.914 -0.038 0.000 3.102 97 V HA 0.534 4.654 4.120 0.000 0.000 0.312 97 V C -0.227 175.876 176.094 0.015 0.000 1.135 97 V CA -0.942 61.336 62.300 -0.037 0.000 1.022 97 V CB 1.860 33.640 31.823 -0.072 0.000 1.056 97 V HN 0.864 nan 8.190 nan 0.000 0.436 98 N N 1.666 120.375 118.700 0.016 0.000 2.395 98 N HA -0.073 4.667 4.740 0.000 0.000 0.246 98 N C 0.697 176.201 175.510 -0.011 0.000 1.246 98 N CA 0.634 53.705 53.050 0.035 0.000 0.879 98 N CB 1.309 39.805 38.487 0.015 0.000 1.098 98 N HN 1.000 nan 8.380 nan 0.000 0.444 99 D N 3.215 123.604 120.400 -0.017 0.000 2.149 99 D HA -0.176 4.464 4.640 0.000 0.000 0.198 99 D C 1.599 177.857 176.300 -0.069 0.000 0.990 99 D CA 1.650 55.625 54.000 -0.041 0.000 0.839 99 D CB -0.679 40.093 40.800 -0.048 0.000 0.948 99 D HN 0.555 nan 8.370 nan 0.000 0.460 100 A N 0.178 122.979 122.820 -0.032 0.000 1.930 100 A HA 0.061 4.381 4.320 0.000 0.000 0.217 100 A C 1.345 178.791 177.584 -0.231 0.000 1.175 100 A CA 0.428 52.446 52.037 -0.032 0.000 0.627 100 A CB -0.708 18.396 19.000 0.173 0.000 0.815 100 A HN 0.314 nan 8.150 nan 0.000 0.443 104 A N 1.396 123.663 122.820 -0.922 0.000 1.883 104 A HA -0.145 4.175 4.320 0.000 0.000 0.217 104 A C 1.915 179.371 177.584 -0.213 0.000 1.186 104 A CA 1.606 53.300 52.037 -0.573 0.000 0.624 104 A CB -0.671 18.104 19.000 -0.376 0.000 0.822 104 A HN 0.333 nan 8.150 nan 0.000 0.444 105 I N -0.300 120.150 120.570 -0.201 0.000 2.208 105 I HA -0.229 3.941 4.170 0.000 0.000 0.245 105 I C 2.617 178.723 176.117 -0.019 0.000 1.097 105 I CA 1.233 62.472 61.300 -0.102 0.000 1.363 105 I CB -0.556 37.377 38.000 -0.112 0.000 1.051 105 I HN 0.415 nan 8.210 nan 0.000 0.413 106 G N -0.575 108.185 108.800 -0.067 0.000 2.471 106 G HA2 -0.156 3.804 3.960 0.000 0.000 0.219 106 G HA3 -0.156 3.804 3.960 0.000 0.000 0.219 106 G C 1.663 176.577 174.900 0.024 0.000 1.125 106 G CA 0.682 45.768 45.100 -0.022 0.000 0.775 106 G HN 0.359 nan 8.290 nan 0.000 0.548 107 S N -0.942 114.774 115.700 0.026 0.000 2.528 107 S HA 0.143 4.613 4.470 0.000 0.000 0.219 107 S C 0.476 175.159 174.600 0.140 0.000 0.985 107 S CA -0.585 57.667 58.200 0.087 0.000 0.914 107 S CB -0.066 63.212 63.200 0.130 0.000 0.776 107 S HN 0.401 nan 8.310 nan 0.000 0.526 108 Y N 3.486 123.787 120.300 0.003 0.000 2.442 108 Y HA 0.192 4.742 4.550 0.000 0.000 0.330 108 Y C 0.562 176.472 175.900 0.018 0.000 1.129 108 Y CA -0.482 57.625 58.100 0.012 0.000 1.365 108 Y CB 0.213 38.672 38.460 -0.002 0.000 1.233 108 Y HN -0.011 nan 8.280 nan 0.000 0.529 109 N N 3.907 122.318 118.700 -0.481 0.000 2.238 109 N HA 0.295 5.035 4.740 0.000 0.000 0.235 109 N C -0.250 174.893 175.510 -0.612 0.000 1.209 109 N CA 0.601 53.403 53.050 -0.414 0.000 0.879 109 N CB 0.869 39.246 38.487 -0.184 0.000 1.136 109 N HN 0.932 nan 8.380 nan 0.000 0.517 110 G N -0.655 107.332 108.800 -1.356 0.000 2.612 110 G HA2 0.355 4.315 3.960 0.000 0.000 0.686 110 G HA3 0.355 4.315 3.960 0.000 0.000 0.686 110 G C 0.180 174.865 174.900 -0.358 0.000 1.274 110 G CA -0.245 44.372 45.100 -0.805 0.000 0.849 110 G HN 0.639 nan 8.290 nan 0.000 0.595 111 G N -0.123 108.672 108.800 -0.009 0.000 2.569 111 G HA2 0.062 4.022 3.960 0.000 0.000 0.259 111 G HA3 0.062 4.022 3.960 0.000 0.000 0.259 111 G C 0.353 175.381 174.900 0.214 0.000 1.263 111 G CA 1.054 46.206 45.100 0.088 0.000 0.928 111 G HN 1.370 nan 8.290 nan 0.000 0.572 115 F N 5.535 125.487 119.950 0.002 0.000 2.458 115 F HA 0.795 5.322 4.527 0.000 0.000 0.336 115 F C -1.437 174.358 175.800 -0.008 0.000 1.114 115 F CA -0.699 57.302 58.000 0.002 0.000 0.987 115 F CB 1.582 40.581 39.000 -0.001 0.000 1.130 115 F HN 0.543 nan 8.300 nan 0.000 0.458 116 L N 5.780 126.575 121.223 -0.712 0.000 2.325 116 L HA 0.714 5.054 4.340 0.000 0.000 0.281 116 L C -0.438 175.949 176.870 -0.806 0.000 1.004 116 L CA -0.270 54.264 54.840 -0.510 0.000 0.823 116 L CB 1.574 43.464 42.059 -0.282 0.000 1.236 116 L HN 0.717 nan 8.230 nan 0.000 0.415 117 G N 6.083 114.664 108.800 -0.365 0.000 2.415 117 G HA2 0.492 4.452 3.960 0.000 0.000 0.317 117 G HA3 0.492 4.452 3.960 0.000 0.000 0.317 117 G C -0.758 174.126 174.900 -0.027 0.000 1.152 117 G CA -0.472 44.559 45.100 -0.115 0.000 0.956 117 G HN 0.563 nan 8.290 nan 0.000 0.458 118 L N 3.929 125.143 121.223 -0.016 0.000 2.358 118 L HA 0.470 4.810 4.340 0.000 0.000 0.274 118 L C 1.065 177.990 176.870 0.092 0.000 1.136 118 L CA -0.378 54.507 54.840 0.075 0.000 0.970 118 L CB 0.522 42.672 42.059 0.152 0.000 1.314 118 L HN 0.596 nan 8.230 nan 0.000 0.427 119 G N 0.336 109.177 108.800 0.068 0.000 3.217 119 G HA2 0.286 4.246 3.960 0.000 0.000 0.213 119 G HA3 0.286 4.246 3.960 0.000 0.000 0.213 119 G C 0.695 175.611 174.900 0.026 0.000 1.294 119 G CA 0.001 45.126 45.100 0.042 0.000 0.987 119 G HN 0.322 nan 8.290 nan 0.000 0.584 120 T N 0.011 114.564 114.554 -0.001 0.000 2.759 120 T HA 0.089 4.439 4.350 0.000 0.000 0.269 120 T C 1.228 175.917 174.700 -0.018 0.000 1.042 120 T CA 1.376 63.466 62.100 -0.017 0.000 1.140 120 T CB -0.362 68.484 68.868 -0.036 0.000 0.864 120 T HN 0.711 nan 8.240 nan 0.000 0.455 121 G N 0.301 109.089 108.800 -0.020 0.000 2.454 121 G HA2 0.592 4.552 3.960 0.000 0.000 0.329 121 G HA3 0.592 4.552 3.960 0.000 0.000 0.329 121 G C -1.447 173.458 174.900 0.008 0.000 1.177 121 G CA -0.808 44.281 45.100 -0.019 0.000 0.951 121 G HN 0.277 nan 8.290 nan 0.000 0.485 122 L N 1.562 122.793 121.223 0.013 0.000 2.265 122 L HA 0.726 5.067 4.340 0.000 0.000 0.288 122 L C 0.562 177.444 176.870 0.019 0.000 1.058 122 L CA -0.146 54.710 54.840 0.026 0.000 0.809 122 L CB 0.782 42.864 42.059 0.040 0.000 1.179 122 L HN 0.600 nan 8.230 nan 0.000 0.429 123 G N 3.442 112.261 108.800 0.033 0.000 2.511 123 G HA2 0.878 4.838 3.960 0.000 0.000 0.318 123 G HA3 0.878 4.838 3.960 0.000 0.000 0.318 123 G C -1.683 173.259 174.900 0.071 0.000 1.210 123 G CA -0.179 44.956 45.100 0.058 0.000 0.969 123 G HN 1.015 nan 8.290 nan 0.000 0.484 124 A N -0.909 121.964 122.820 0.089 0.000 2.612 124 A HA 1.034 5.354 4.320 0.000 0.000 0.293 124 A C -0.439 177.218 177.584 0.120 0.000 1.075 124 A CA 0.102 52.205 52.037 0.110 0.000 0.680 124 A CB 1.406 20.406 19.000 -0.000 0.000 1.279 124 A HN 2.395 nan 8.150 nan 0.000 0.411 128 V N 4.872 124.726 119.914 -0.100 0.000 2.525 128 V HA 0.400 4.520 4.120 0.000 0.000 0.299 128 V C 0.123 176.229 176.094 0.020 0.000 1.034 128 V CA -0.569 61.736 62.300 0.008 0.000 0.863 128 V CB 1.783 33.609 31.823 0.006 0.000 0.999 128 V HN 0.823 nan 8.190 nan 0.000 0.423 129 E N 4.566 124.829 120.200 0.107 0.000 2.149 129 E HA -0.266 4.084 4.350 0.000 0.000 0.191 129 E C 0.676 177.322 176.600 0.077 0.000 1.384 129 E CA 1.046 57.511 56.400 0.109 0.000 0.698 129 E CB -1.064 28.673 29.700 0.062 0.000 1.086 129 E HN 0.999 nan 8.360 nan 0.000 0.338 130 N N -3.382 115.380 118.700 0.104 0.000 2.936 130 N HA -0.204 4.536 4.740 0.000 0.000 0.236 130 N C -0.378 175.060 175.510 -0.119 0.000 0.930 130 N CA 1.233 54.289 53.050 0.011 0.000 0.966 130 N CB -1.021 37.517 38.487 0.084 0.000 1.090 130 N HN 0.215 nan 8.380 nan 0.000 0.592 131 V N 0.104 119.938 119.914 -0.132 0.000 2.347 131 V HA 0.780 4.900 4.120 0.000 0.000 0.280 131 V C 0.437 176.430 176.094 -0.170 0.000 1.021 131 V CA -0.620 61.608 62.300 -0.120 0.000 0.847 131 V CB 1.474 33.255 31.823 -0.069 0.000 0.990 131 V HN 0.334 nan 8.190 nan 0.000 0.444 132 A N 5.177 127.892 122.820 -0.175 0.000 2.292 132 A HA 0.782 5.102 4.320 0.000 0.000 0.319 132 A C -0.343 177.162 177.584 -0.131 0.000 1.206 132 A CA -0.528 51.397 52.037 -0.187 0.000 0.835 132 A CB 0.802 19.681 19.000 -0.201 0.000 1.164 132 A HN 0.808 nan 8.150 nan 0.000 0.505 133 Q N 2.553 122.288 119.800 -0.109 0.000 2.321 133 Q HA 0.439 4.779 4.340 0.000 0.000 0.270 133 Q C -2.436 173.523 176.000 -0.069 0.000 1.032 133 Q CA -1.806 53.947 55.803 -0.084 0.000 0.784 133 Q CB 2.698 31.397 28.738 -0.066 0.000 1.264 133 Q HN 0.669 nan 8.270 nan 0.000 0.448 137 I N -1.241 119.256 120.570 -0.122 0.000 4.181 137 I HA 0.354 4.524 4.170 0.000 0.000 0.331 137 I C 1.702 177.652 176.117 -0.279 0.000 1.312 137 I CA 0.149 61.236 61.300 -0.355 0.000 1.146 137 I CB 0.490 38.187 38.000 -0.506 0.000 1.074 137 I HN 0.293 nan 8.210 nan 0.000 0.402 138 A N 2.796 125.587 122.820 -0.050 0.000 1.940 138 A HA -0.248 4.072 4.320 0.000 0.000 0.219 138 A C 2.328 179.966 177.584 0.090 0.000 1.176 138 A CA 2.190 54.253 52.037 0.043 0.000 0.631 138 A CB -1.227 17.812 19.000 0.064 0.000 0.814 138 A HN 0.797 nan 8.150 nan 0.000 0.446 139 H N -1.258 117.832 119.070 0.034 0.000 2.548 139 H HA 0.331 4.887 4.556 0.000 0.000 0.265 139 H C 0.428 175.816 175.328 0.099 0.000 0.969 139 H CA -0.184 55.905 56.048 0.067 0.000 1.155 139 H CB -0.698 29.087 29.762 0.039 0.000 1.394 139 H HN 0.359 nan 8.280 nan 0.000 0.570 140 L N 3.273 124.280 121.223 -0.360 0.000 2.452 140 L HA 0.218 4.558 4.340 0.000 0.000 0.267 140 L C -2.001 174.977 176.870 0.180 0.000 1.188 140 L CA -1.961 52.770 54.840 -0.182 0.000 0.821 140 L CB 0.609 42.503 42.059 -0.275 0.000 1.102 140 L HN 0.056 nan 8.230 nan 0.000 0.470 141 P HA -0.021 nan 4.420 nan 0.000 0.282 141 P C -0.401 176.927 177.300 0.046 0.000 1.274 141 P CA -0.008 63.151 63.100 0.098 0.000 0.770 141 P CB 0.638 32.356 31.700 0.030 0.000 0.867 142 Y N 6.366 126.528 120.300 -0.230 0.000 2.269 142 Y HA 0.006 4.556 4.550 0.000 0.000 0.294 142 Y C 1.210 176.861 175.900 -0.414 0.000 1.120 142 Y CA 1.013 58.741 58.100 -0.620 0.000 1.159 142 Y CB 0.543 38.431 38.460 -0.954 0.000 1.024 142 Y HN 0.357 nan 8.280 nan 0.000 0.532 143 R N -0.637 119.754 120.500 -0.182 0.000 2.766 143 R HA 0.340 4.680 4.340 0.000 0.000 0.270 143 R C -1.200 175.063 176.300 -0.063 0.000 1.035 143 R CA -1.092 54.907 56.100 -0.168 0.000 0.911 143 R CB 0.873 31.085 30.300 -0.147 0.000 1.243 143 R HN -0.208 nan 8.270 nan 0.000 0.460 144 K N 0.195 120.563 120.400 -0.054 0.000 2.472 144 K HA 0.109 4.430 4.320 0.000 0.000 0.280 144 K C 0.627 177.224 176.600 -0.006 0.000 1.028 144 K CA 1.923 58.196 56.287 -0.023 0.000 1.045 144 K CB 0.535 33.021 32.500 -0.023 0.000 0.902 144 K HN 0.896 nan 8.250 nan 0.000 0.478 145 G N 2.703 111.506 108.800 0.005 0.000 2.175 145 G HA2 -0.284 3.676 3.960 0.000 0.000 0.244 145 G HA3 -0.284 3.676 3.960 0.000 0.000 0.244 145 G C -0.012 174.898 174.900 0.017 0.000 0.982 145 G CA 0.365 45.470 45.100 0.007 0.000 0.641 145 G HN 0.523 nan 8.290 nan 0.000 0.527 146 K N 1.300 121.724 120.400 0.041 0.000 2.652 146 K HA 0.541 4.861 4.320 0.000 0.000 0.249 146 K C 0.495 177.166 176.600 0.119 0.000 0.986 146 K CA 0.083 56.418 56.287 0.081 0.000 0.867 146 K CB 1.053 33.605 32.500 0.088 0.000 1.201 146 K HN 0.344 nan 8.250 nan 0.000 0.450 147 T N 0.561 115.234 114.554 0.199 0.000 2.828 147 T HA 0.117 4.467 4.350 0.000 0.000 0.290 147 T C 1.180 176.025 174.700 0.241 0.000 1.019 147 T CA -0.139 62.103 62.100 0.237 0.000 1.031 147 T CB 0.406 69.441 68.868 0.278 0.000 1.001 147 T HN 0.436 nan 8.240 nan 0.000 0.531 148 Y N 0.222 120.580 120.300 0.096 0.000 2.128 148 Y HA -0.093 4.458 4.550 0.000 0.000 0.284 148 Y C 2.804 178.738 175.900 0.057 0.000 1.154 148 Y CA 2.060 60.207 58.100 0.079 0.000 1.149 148 Y CB -0.458 38.028 38.460 0.043 0.000 0.976 148 Y HN 0.896 nan 8.280 nan 0.000 0.505 149 E N -0.835 119.481 120.200 0.193 0.000 2.051 149 E HA -0.248 4.102 4.350 0.000 0.000 0.192 149 E C 1.807 178.410 176.600 0.006 0.000 0.991 149 E CA 1.626 58.056 56.400 0.050 0.000 0.799 149 E CB -0.205 29.464 29.700 -0.052 0.000 0.748 149 E HN 0.624 nan 8.360 nan 0.000 0.449 150 H N -1.682 117.451 119.070 0.105 0.000 2.421 150 H HA -0.137 4.419 4.556 0.000 0.000 0.298 150 H C 1.659 177.010 175.328 0.039 0.000 1.087 150 H CA 1.598 57.692 56.048 0.077 0.000 1.330 150 H CB -0.098 29.709 29.762 0.075 0.000 1.388 150 H HN 0.249 nan 8.280 nan 0.000 0.526 151 Y N 1.026 121.302 120.300 -0.039 0.000 2.181 151 Y HA -0.161 4.389 4.550 0.000 0.000 0.288 151 Y C 1.801 177.529 175.900 -0.287 0.000 1.146 151 Y CA 1.365 59.301 58.100 -0.274 0.000 1.164 151 Y CB 0.049 38.197 38.460 -0.520 0.000 0.982 151 Y HN 0.117 nan 8.280 nan 0.000 0.515 152 V N -0.634 119.207 119.914 -0.121 0.000 3.099 152 V HA 0.344 4.464 4.120 0.000 0.000 0.356 152 V C 0.394 176.658 176.094 0.283 0.000 1.364 152 V CA -0.063 62.200 62.300 -0.061 0.000 1.229 152 V CB -1.284 30.454 31.823 -0.142 0.000 1.227 152 V HN 0.322 nan 8.190 nan 0.000 0.493 153 S N -0.505 115.319 115.700 0.207 0.000 2.579 153 S HA 0.227 4.697 4.470 0.000 0.000 0.275 153 S C 0.958 175.669 174.600 0.186 0.000 1.345 153 S CA -0.077 58.235 58.200 0.187 0.000 1.031 153 S CB 1.143 64.421 63.200 0.131 0.000 0.892 153 S HN 0.500 nan 8.310 nan 0.000 0.529 154 E N 1.508 121.734 120.200 0.044 0.000 2.160 154 E HA -0.177 4.174 4.350 0.000 0.000 0.195 154 E C 2.303 178.852 176.600 -0.085 0.000 0.991 154 E CA 1.395 57.724 56.400 -0.118 0.000 0.810 154 E CB -0.702 28.927 29.700 -0.118 0.000 0.742 154 E HN 0.843 nan 8.360 nan 0.000 0.466 155 A N 0.488 123.312 122.820 0.007 0.000 1.908 155 A HA -0.227 4.093 4.320 0.000 0.000 0.218 155 A C 2.093 179.700 177.584 0.038 0.000 1.181 155 A CA 1.533 53.583 52.037 0.022 0.000 0.627 155 A CB -0.828 18.212 19.000 0.068 0.000 0.818 155 A HN 0.372 nan 8.150 nan 0.000 0.445 156 Y N 0.171 120.466 120.300 -0.009 0.000 2.181 156 Y HA -0.183 4.368 4.550 0.000 0.000 0.288 156 Y C 2.547 178.428 175.900 -0.032 0.000 1.146 156 Y CA 2.103 60.205 58.100 0.003 0.000 1.164 156 Y CB -0.331 38.155 38.460 0.044 0.000 0.982 156 Y HN 0.308 nan 8.280 nan 0.000 0.515 157 R N 0.480 120.921 120.500 -0.098 0.000 2.083 157 R HA -0.199 4.141 4.340 0.000 0.000 0.237 157 R C 2.046 178.165 176.300 -0.301 0.000 1.137 157 R CA 2.215 58.108 56.100 -0.344 0.000 0.951 157 R CB -0.295 29.493 30.300 -0.854 0.000 0.851 157 R HN 0.471 nan 8.270 nan 0.000 0.434 158 E N -0.157 119.898 120.200 -0.243 0.000 2.268 158 E HA -0.185 4.165 4.350 0.000 0.000 0.195 158 E C 1.802 178.303 176.600 -0.164 0.000 0.995 158 E CA 0.835 57.126 56.400 -0.183 0.000 0.836 158 E CB 0.113 29.730 29.700 -0.138 0.000 0.763 158 E HN 0.302 nan 8.360 nan 0.000 0.491 159 K N 0.859 121.141 120.400 -0.197 0.000 2.063 159 K HA -0.028 4.292 4.320 0.000 0.000 0.204 159 K C 1.685 178.139 176.600 -0.243 0.000 1.039 159 K CA 0.718 56.890 56.287 -0.192 0.000 0.957 159 K CB 0.338 32.732 32.500 -0.175 0.000 0.764 159 K HN -0.146 nan 8.250 nan 0.000 0.447 160 K N 0.062 120.216 120.400 -0.411 0.000 2.361 160 K HA 0.151 4.471 4.320 0.000 0.000 0.194 160 K C 0.331 176.779 176.600 -0.254 0.000 1.032 160 K CA 0.665 56.716 56.287 -0.393 0.000 1.048 160 K CB 1.183 33.251 32.500 -0.720 0.000 0.842 160 K HN 0.473 nan 8.250 nan 0.000 0.526 161 G N 1.745 110.408 108.800 -0.229 0.000 2.663 161 G HA2 -0.214 3.746 3.960 0.000 0.000 0.686 161 G HA3 -0.214 3.746 3.960 0.000 0.000 0.686 161 G C 0.111 174.985 174.900 -0.043 0.000 1.288 161 G CA -0.464 44.560 45.100 -0.125 0.000 0.836 161 G HN -0.004 nan 8.290 nan 0.000 0.584 162 N N -0.033 118.659 118.700 -0.013 0.000 2.104 162 N HA -0.142 4.598 4.740 0.000 0.000 0.190 162 N C 2.778 178.404 175.510 0.193 0.000 1.024 162 N CA 2.424 55.533 53.050 0.098 0.000 0.853 162 N CB -0.521 37.997 38.487 0.052 0.000 1.008 162 N HN 1.054 nan 8.380 nan 0.000 0.424 163 A N 1.186 124.065 122.820 0.098 0.000 1.877 163 A HA -0.130 4.190 4.320 0.000 0.000 0.216 163 A C 2.191 179.837 177.584 0.104 0.000 1.186 163 A CA 1.453 53.542 52.037 0.086 0.000 0.620 163 A CB -0.366 18.660 19.000 0.044 0.000 0.822 163 A HN 0.259 nan 8.150 nan 0.000 0.443 164 K N -2.012 118.454 120.400 0.109 0.000 2.097 164 K HA -0.161 4.159 4.320 0.000 0.000 0.205 164 K C 1.796 178.565 176.600 0.281 0.000 1.050 164 K CA 1.377 57.756 56.287 0.153 0.000 0.938 164 K CB -0.244 32.331 32.500 0.125 0.000 0.718 164 K HN 0.726 nan 8.250 nan 0.000 0.442 165 W N 2.398 123.774 121.300 0.126 0.000 2.358 165 W HA -0.212 4.448 4.660 0.000 0.000 0.303 165 W C 2.243 178.771 176.519 0.015 0.000 1.208 165 W CA 1.614 59.046 57.345 0.145 0.000 1.274 165 W CB -0.144 29.375 29.460 0.097 0.000 1.138 165 W HN 0.094 nan 8.180 nan 0.000 0.515 166 Q N 0.943 120.791 119.800 0.080 0.000 2.096 166 Q HA -0.307 4.033 4.340 0.000 0.000 0.204 166 Q C 2.205 178.085 176.000 -0.200 0.000 0.982 166 Q CA 2.265 57.962 55.803 -0.176 0.000 0.850 166 Q CB -0.367 28.388 28.738 0.028 0.000 0.901 166 Q HN 0.168 nan 8.270 nan 0.000 0.422 167 K N 0.466 120.814 120.400 -0.087 0.000 2.103 167 K HA -0.151 4.169 4.320 0.000 0.000 0.207 167 K C 1.939 178.454 176.600 -0.143 0.000 1.048 167 K CA 1.637 57.876 56.287 -0.079 0.000 0.930 167 K CB -0.060 32.431 32.500 -0.017 0.000 0.716 167 K HN 0.201 nan 8.250 nan 0.000 0.444 168 R N -0.215 120.130 120.500 -0.257 0.000 2.092 168 R HA -0.040 4.300 4.340 0.000 0.000 0.231 168 R C 2.225 178.311 176.300 -0.357 0.000 1.119 168 R CA 1.328 57.182 56.100 -0.410 0.000 0.970 168 R CB -0.381 29.396 30.300 -0.871 0.000 0.864 168 R HN 0.049 nan 8.270 nan 0.000 0.440 169 V N 1.490 121.094 119.914 -0.516 0.000 2.343 169 V HA -0.278 3.842 4.120 0.000 0.000 0.247 169 V C 2.294 178.247 176.094 -0.235 0.000 1.051 169 V CA 1.764 63.790 62.300 -0.458 0.000 1.036 169 V CB -0.516 30.880 31.823 -0.712 0.000 0.654 169 V HN 0.377 nan 8.190 nan 0.000 0.451 170 Q N -0.472 119.214 119.800 -0.191 0.000 2.135 170 Q HA -0.246 4.094 4.340 0.000 0.000 0.204 170 Q C 2.070 178.050 176.000 -0.034 0.000 0.981 170 Q CA 1.768 57.514 55.803 -0.095 0.000 0.856 170 Q CB -0.297 28.398 28.738 -0.073 0.000 0.902 170 Q HN 0.642 nan 8.270 nan 0.000 0.425 171 D N 0.029 120.424 120.400 -0.008 0.000 2.104 171 D HA -0.134 4.506 4.640 0.000 0.000 0.194 171 D C 2.012 178.388 176.300 0.126 0.000 0.994 171 D CA 0.997 55.048 54.000 0.084 0.000 0.830 171 D CB -0.205 40.699 40.800 0.174 0.000 0.959 171 D HN 0.055 nan 8.370 nan 0.000 0.452 172 V N 0.810 120.774 119.914 0.084 0.000 2.295 172 V HA -0.210 3.910 4.120 0.000 0.000 0.246 172 V C 2.711 178.878 176.094 0.122 0.000 1.049 172 V CA 1.043 63.434 62.300 0.151 0.000 1.024 172 V CB -0.485 31.405 31.823 0.111 0.000 0.648 172 V HN 0.050 nan 8.190 nan 0.000 0.447 173 V N -0.051 119.882 119.914 0.031 0.000 2.332 173 V HA -0.334 3.786 4.120 0.000 0.000 0.248 173 V C 2.454 178.563 176.094 0.026 0.000 1.055 173 V CA 2.469 64.774 62.300 0.009 0.000 1.038 173 V CB -0.615 31.188 31.823 -0.035 0.000 0.651 173 V HN 0.680 nan 8.190 nan 0.000 0.450 174 E N 0.076 120.293 120.200 0.028 0.000 2.077 174 E HA -0.290 4.060 4.350 0.000 0.000 0.193 174 E C 2.369 178.987 176.600 0.031 0.000 0.989 174 E CA 1.536 57.950 56.400 0.023 0.000 0.800 174 E CB -0.032 29.679 29.700 0.019 0.000 0.746 174 E HN 0.469 nan 8.360 nan 0.000 0.452 175 R N 0.384 120.919 120.500 0.059 0.000 2.066 175 R HA -0.079 4.262 4.340 0.000 0.000 0.232 175 R C 2.399 178.741 176.300 0.069 0.000 1.131 175 R CA 1.278 57.410 56.100 0.052 0.000 0.955 175 R CB -0.387 29.956 30.300 0.073 0.000 0.851 175 R HN 0.208 nan 8.270 nan 0.000 0.432 176 L N -0.034 121.251 121.223 0.103 0.000 2.083 176 L HA -0.142 4.198 4.340 0.000 0.000 0.209 176 L C 2.350 179.235 176.870 0.025 0.000 1.083 176 L CA 1.496 56.370 54.840 0.058 0.000 0.752 176 L CB -0.380 41.708 42.059 0.047 0.000 0.899 176 L HN 0.230 nan 8.230 nan 0.000 0.433 177 S N -0.010 115.704 115.700 0.023 0.000 2.383 177 S HA -0.141 4.329 4.470 0.000 0.000 0.227 177 S C 2.221 176.825 174.600 0.008 0.000 1.026 177 S CA 1.131 59.338 58.200 0.012 0.000 0.981 177 S CB -0.286 62.920 63.200 0.009 0.000 0.818 177 S HN 0.496 nan 8.310 nan 0.000 0.472 178 A N 1.504 124.328 122.820 0.006 0.000 1.933 178 A HA 0.125 4.445 4.320 0.000 0.000 0.218 178 A C 2.316 179.898 177.584 -0.003 0.000 1.175 178 A CA 1.658 53.694 52.037 -0.001 0.000 0.628 178 A CB -0.933 18.062 19.000 -0.009 0.000 0.814 178 A HN 0.512 nan 8.150 nan 0.000 0.444 179 A N -0.725 122.095 122.820 0.000 0.000 1.897 179 A HA 0.160 4.480 4.320 0.000 0.000 0.215 179 A C 1.951 179.532 177.584 -0.005 0.000 1.181 179 A CA 1.414 53.448 52.037 -0.005 0.000 0.620 179 A CB -0.313 18.684 19.000 -0.005 0.000 0.821 179 A HN 0.453 nan 8.150 nan 0.000 0.443 180 L N -1.622 119.600 121.223 -0.002 0.000 2.638 180 L HA 0.179 4.519 4.340 0.000 0.000 0.232 180 L C -0.227 176.646 176.870 0.005 0.000 1.099 180 L CA 0.055 54.895 54.840 -0.001 0.000 0.883 180 L CB -0.175 41.882 42.059 -0.002 0.000 1.136 180 L HN 0.376 nan 8.230 nan 0.000 0.492 181 E N 0.562 120.766 120.200 0.006 0.000 2.230 181 E HA -0.166 4.184 4.350 0.000 0.000 0.206 181 E C -2.162 174.448 176.600 0.016 0.000 1.309 181 E CA -0.292 56.114 56.400 0.009 0.000 0.697 181 E CB -1.322 28.382 29.700 0.007 0.000 1.146 181 E HN 0.341 nan 8.360 nan 0.000 0.363 182 P HA 0.050 nan 4.420 nan 0.000 0.274 182 P C 0.262 177.579 177.300 0.029 0.000 1.237 182 P CA -0.176 62.942 63.100 0.031 0.000 0.793 182 P CB 0.798 32.518 31.700 0.034 0.000 0.977 183 D N -0.043 120.379 120.400 0.037 0.000 2.149 183 D HA -0.057 4.584 4.640 0.000 0.000 0.201 183 D C 0.797 177.113 176.300 0.026 0.000 0.972 183 D CA 1.484 55.501 54.000 0.029 0.000 0.835 183 D CB 0.432 41.250 40.800 0.030 0.000 0.966 183 D HN 0.665 nan 8.370 nan 0.000 0.476 184 E N -0.926 119.296 120.200 0.037 0.000 2.413 184 E HA 0.522 4.872 4.350 0.000 0.000 0.277 184 E C -1.457 175.169 176.600 0.042 0.000 0.958 184 E CA -0.931 55.489 56.400 0.033 0.000 0.779 184 E CB 2.185 31.904 29.700 0.032 0.000 1.278 184 E HN -0.286 nan 8.360 nan 0.000 0.456 185 V N 1.609 121.538 119.914 0.025 0.000 2.487 185 V HA 0.372 4.492 4.120 0.000 0.000 0.298 185 V C -0.586 175.511 176.094 0.006 0.000 1.028 185 V CA -0.842 61.465 62.300 0.013 0.000 0.860 185 V CB 1.584 33.397 31.823 -0.017 0.000 0.991 185 V HN 0.594 nan 8.190 nan 0.000 0.427 186 V N 6.307 126.235 119.914 0.023 0.000 2.398 186 V HA 0.507 4.628 4.120 0.000 0.000 0.286 186 V C -0.126 175.853 176.094 -0.192 0.000 1.026 186 V CA -0.386 61.926 62.300 0.019 0.000 0.868 186 V CB 1.721 33.666 31.823 0.203 0.000 0.982 186 V HN 0.679 nan 8.190 nan 0.000 0.443 187 I N 4.290 124.750 120.570 -0.184 0.000 2.339 187 I HA 0.707 4.877 4.170 0.000 0.000 0.290 187 I C 0.782 176.768 176.117 -0.218 0.000 0.994 187 I CA 0.113 61.236 61.300 -0.294 0.000 1.191 187 I CB 1.531 39.428 38.000 -0.171 0.000 1.343 187 I HN 0.765 nan 8.210 nan 0.000 0.458 188 G N 3.239 111.826 108.800 -0.355 0.000 3.259 188 G HA2 0.780 4.740 3.960 0.000 0.000 0.178 188 G HA3 0.780 4.740 3.960 0.000 0.000 0.178 188 G C -0.150 174.756 174.900 0.009 0.000 1.129 188 G CA -0.461 44.634 45.100 -0.010 0.000 0.816 188 G HN 0.976 nan 8.290 nan 0.000 0.634 189 G N -1.986 106.903 108.800 0.149 0.000 2.829 189 G HA2 0.328 4.289 3.960 0.000 0.000 0.628 189 G HA3 0.328 4.289 3.960 0.000 0.000 0.628 189 G C 1.127 176.065 174.900 0.065 0.000 1.412 189 G CA 0.342 45.503 45.100 0.103 0.000 0.864 189 G HN 1.795 nan 8.290 nan 0.000 0.544 190 G N -0.604 108.223 108.800 0.045 0.000 2.443 190 G HA2 -0.112 3.848 3.960 0.000 0.000 0.219 190 G HA3 -0.112 3.848 3.960 0.000 0.000 0.219 190 G C 1.358 176.275 174.900 0.027 0.000 1.131 190 G CA 1.505 46.620 45.100 0.025 0.000 0.775 190 G HN 0.711 nan 8.290 nan 0.000 0.547 191 N N -0.164 118.569 118.700 0.054 0.000 2.515 191 N HA -0.012 4.728 4.740 0.000 0.000 0.185 191 N C 1.935 177.534 175.510 0.149 0.000 1.109 191 N CA 0.175 53.270 53.050 0.076 0.000 0.903 191 N CB 0.234 38.804 38.487 0.139 0.000 0.969 191 N HN 0.140 nan 8.380 nan 0.000 0.450 192 V N 1.415 121.395 119.914 0.110 0.000 2.568 192 V HA -0.246 3.874 4.120 0.000 0.000 0.253 192 V C 2.066 178.211 176.094 0.085 0.000 1.072 192 V CA 2.472 64.829 62.300 0.096 0.000 1.084 192 V CB -0.622 31.227 31.823 0.043 0.000 0.676 192 V HN 0.476 nan 8.190 nan 0.000 0.469 193 E N -0.607 119.628 120.200 0.058 0.000 2.478 193 E HA -0.147 4.203 4.350 0.000 0.000 0.198 193 E C 2.068 178.697 176.600 0.049 0.000 1.046 193 E CA 1.039 57.463 56.400 0.040 0.000 0.870 193 E CB -0.604 29.106 29.700 0.016 0.000 0.818 193 E HN 0.692 nan 8.360 nan 0.000 0.527 194 R N -1.072 119.478 120.500 0.082 0.000 2.297 194 R HA 0.369 4.709 4.340 0.000 0.000 0.197 194 R C 0.846 177.268 176.300 0.203 0.000 0.943 194 R CA 0.001 56.151 56.100 0.084 0.000 1.038 194 R CB -0.572 29.701 30.300 -0.045 0.000 0.957 194 R HN 0.516 nan 8.270 nan 0.000 0.484 195 L N 0.550 121.898 121.223 0.208 0.000 2.307 195 L HA 0.412 4.752 4.340 0.000 0.000 0.282 195 L C 1.757 178.677 176.870 0.084 0.000 1.051 195 L CA -0.023 54.916 54.840 0.165 0.000 0.804 195 L CB 1.460 43.576 42.059 0.094 0.000 1.197 195 L HN 0.292 nan 8.230 nan 0.000 0.431 196 E N 2.721 122.961 120.200 0.066 0.000 2.057 196 E HA 0.061 4.411 4.350 0.000 0.000 0.191 196 E C 0.434 177.048 176.600 0.023 0.000 0.959 196 E CA 0.644 57.068 56.400 0.041 0.000 0.828 196 E CB 0.126 29.849 29.700 0.038 0.000 0.800 196 E HN 0.687 nan 8.360 nan 0.000 0.460 197 N N 0.690 119.399 118.700 0.016 0.000 2.617 197 N HA 0.332 5.072 4.740 0.000 0.000 0.263 197 N C -1.071 174.437 175.510 -0.005 0.000 1.074 197 N CA -0.158 52.895 53.050 0.006 0.000 0.841 197 N CB 1.480 39.970 38.487 0.006 0.000 1.221 197 N HN 0.233 nan 8.380 nan 0.000 0.529 198 L N 2.512 123.731 121.223 -0.007 0.000 2.426 198 L HA 0.360 4.701 4.340 0.000 0.000 0.271 198 L C -1.521 175.340 176.870 -0.015 0.000 1.169 198 L CA -1.295 53.534 54.840 -0.017 0.000 0.836 198 L CB -0.037 42.012 42.059 -0.016 0.000 1.112 198 L HN 0.158 nan 8.230 nan 0.000 0.465 199 P HA 0.246 nan 4.420 nan 0.000 0.273 199 P C -2.593 174.701 177.300 -0.011 0.000 1.250 199 P CA -1.555 61.536 63.100 -0.015 0.000 0.793 199 P CB -0.467 31.222 31.700 -0.018 0.000 1.011 200 P HA -0.017 nan 4.420 nan 0.000 0.265 200 P C 0.093 177.390 177.300 -0.004 0.000 1.187 200 P CA 0.564 63.662 63.100 -0.004 0.000 0.766 200 P CB 0.013 31.711 31.700 -0.003 0.000 0.820 201 K N -2.226 118.173 120.400 -0.002 0.000 3.553 201 K HA -0.144 4.176 4.320 0.000 0.000 0.303 201 K C -0.509 176.091 176.600 0.000 0.000 1.327 201 K CA 0.650 56.938 56.287 0.001 0.000 0.983 201 K CB -2.265 30.237 32.500 0.003 0.000 1.275 201 K HN 0.429 nan 8.250 nan 0.000 0.453 202 C N 1.722 121.019 119.300 -0.005 0.000 2.376 202 C HA 0.620 5.080 4.460 0.000 0.000 0.335 202 C C 0.381 175.368 174.990 -0.006 0.000 1.229 202 C CA -0.737 58.274 59.018 -0.011 0.000 1.867 202 C CB 0.896 28.622 27.740 -0.024 0.000 2.319 202 C HN 0.433 nan 8.230 nan 0.000 0.515 203 R N 1.670 122.169 120.500 -0.002 0.000 2.808 203 R HA 0.671 5.011 4.340 0.000 0.000 0.272 203 R C -1.164 175.139 176.300 0.004 0.000 0.995 203 R CA -0.816 55.287 56.100 0.005 0.000 0.917 203 R CB 1.158 31.468 30.300 0.016 0.000 1.217 203 R HN 0.633 nan 8.270 nan 0.000 0.471 204 R N 0.620 121.126 120.500 0.010 0.000 2.389 204 R HA 0.224 4.564 4.340 0.000 0.000 0.295 204 R C 0.246 176.570 176.300 0.040 0.000 1.075 204 R CA 0.164 56.273 56.100 0.015 0.000 1.005 204 R CB 1.307 31.618 30.300 0.018 0.000 0.987 204 R HN 0.818 nan 8.270 nan 0.000 0.452 205 G N 1.522 110.360 108.800 0.063 0.000 2.444 205 G HA2 0.004 3.964 3.960 0.000 0.000 0.268 205 G HA3 0.004 3.964 3.960 0.000 0.000 0.268 205 G C -0.683 174.264 174.900 0.078 0.000 1.203 205 G CA -0.378 44.792 45.100 0.116 0.000 0.835 205 G HN 0.542 nan 8.290 nan 0.000 0.543 206 D N 0.247 120.683 120.400 0.061 0.000 2.210 206 D HA 0.243 4.883 4.640 0.000 0.000 0.249 206 D C 1.645 177.951 176.300 0.010 0.000 1.062 206 D CA 0.273 54.290 54.000 0.029 0.000 0.891 206 D CB 0.998 41.807 40.800 0.015 0.000 1.186 206 D HN 0.421 nan 8.370 nan 0.000 0.432 207 N N 2.527 121.215 118.700 -0.020 0.000 2.192 207 N HA -0.113 4.627 4.740 0.000 0.000 0.188 207 N C 1.146 176.562 175.510 -0.155 0.000 1.013 207 N CA 1.515 54.521 53.050 -0.074 0.000 0.863 207 N CB -0.384 38.047 38.487 -0.092 0.000 0.990 207 N HN 0.664 nan 8.380 nan 0.000 0.430 211 F N 2.122 121.885 119.950 -0.311 0.000 2.134 211 F HA -0.015 4.512 4.527 0.000 0.000 0.299 211 F C 2.408 177.581 175.800 -1.044 0.000 1.097 211 F CA 1.563 59.170 58.000 -0.654 0.000 1.264 211 F CB -0.588 38.103 39.000 -0.516 0.000 1.001 211 F HN 0.249 nan 8.300 nan 0.000 0.479 212 E N 0.028 120.036 120.200 -0.321 0.000 2.118 212 E HA -0.154 4.196 4.350 0.000 0.000 0.195 212 E C 2.582 179.115 176.600 -0.111 0.000 0.992 212 E CA 1.153 57.467 56.400 -0.143 0.000 0.804 212 E CB -0.912 28.817 29.700 0.047 0.000 0.741 212 E HN 0.430 nan 8.360 nan 0.000 0.458 213 G N 0.912 109.633 108.800 -0.131 0.000 2.402 213 G HA2 -0.199 3.761 3.960 0.000 0.000 0.216 213 G HA3 -0.199 3.761 3.960 0.000 0.000 0.216 213 G C 1.701 176.556 174.900 -0.076 0.000 1.162 213 G CA 0.919 45.965 45.100 -0.090 0.000 0.777 213 G HN 0.406 nan 8.290 nan 0.000 0.539 214 G N 0.583 109.297 108.800 -0.143 0.000 2.418 214 G HA2 -0.133 3.828 3.960 0.000 0.000 0.217 214 G HA3 -0.133 3.828 3.960 0.000 0.000 0.217 214 G C 1.576 176.553 174.900 0.129 0.000 1.158 214 G CA 0.929 45.993 45.100 -0.061 0.000 0.771 214 G HN 0.297 nan 8.290 nan 0.000 0.545 215 F N 0.975 120.987 119.950 0.103 0.000 2.113 215 F HA 0.107 4.634 4.527 0.000 0.000 0.297 215 F C 2.822 178.698 175.800 0.125 0.000 1.103 215 F CA 0.767 58.831 58.000 0.107 0.000 1.248 215 F CB -0.912 38.131 39.000 0.071 0.000 0.999 215 F HN 0.021 nan 8.300 nan 0.000 0.475 216 R N 0.182 120.833 120.500 0.251 0.000 2.127 216 R HA -0.141 4.199 4.340 0.000 0.000 0.238 216 R C 2.302 178.664 176.300 0.104 0.000 1.134 216 R CA 0.932 57.125 56.100 0.156 0.000 0.975 216 R CB -0.726 29.634 30.300 0.099 0.000 0.865 216 R HN 0.311 nan 8.270 nan 0.000 0.447 217 L N -1.097 120.164 121.223 0.063 0.000 2.129 217 L HA -0.243 4.098 4.340 0.000 0.000 0.212 217 L C 1.657 178.441 176.870 -0.144 0.000 1.087 217 L CA 1.637 56.434 54.840 -0.073 0.000 0.757 217 L CB -0.194 41.792 42.059 -0.122 0.000 0.896 217 L HN 0.369 nan 8.230 nan 0.000 0.434 218 W N -0.901 120.428 121.300 0.048 0.000 2.699 218 W HA 0.011 4.671 4.660 0.001 0.000 0.267 218 W C 2.514 179.058 176.519 0.042 0.000 1.182 218 W CA -0.064 57.306 57.345 0.042 0.000 1.453 218 W CB 0.224 29.712 29.460 0.047 0.000 1.054 218 W HN -0.188 nan 8.180 nan 0.000 0.595 219 K N -0.043 120.534 120.400 0.295 0.000 2.314 219 K HA -0.008 4.312 4.320 0.000 0.000 0.198 219 K C 0.318 176.996 176.600 0.131 0.000 1.045 219 K CA 0.342 56.743 56.287 0.190 0.000 0.988 219 K CB -0.160 32.434 32.500 0.157 0.000 0.783 219 K HN -0.039 nan 8.250 nan 0.000 0.484 220 N N 0.163 118.934 118.700 0.117 0.000 2.439 220 N HA 0.146 4.886 4.740 0.000 0.000 0.249 220 N C 0.170 175.717 175.510 0.061 0.000 1.003 220 N CA -0.206 52.894 53.050 0.085 0.000 0.942 220 N CB 1.537 40.075 38.487 0.086 0.000 1.115 220 N HN -0.004 nan 8.380 nan 0.000 0.505 221 A N 2.905 125.759 122.820 0.057 0.000 2.208 221 A HA 0.004 4.324 4.320 0.000 0.000 0.209 221 A C 1.132 178.735 177.584 0.032 0.000 1.161 221 A CA 0.472 52.534 52.037 0.042 0.000 0.782 221 A CB -0.034 18.993 19.000 0.045 0.000 0.816 221 A HN 0.786 nan 8.150 nan 0.000 0.477 222 D N -0.737 119.687 120.400 0.039 0.000 2.347 222 D HA 0.048 4.689 4.640 0.000 0.000 0.213 222 D C 0.352 176.668 176.300 0.026 0.000 0.985 222 D CA 0.134 54.157 54.000 0.038 0.000 0.879 222 D CB 0.073 40.908 40.800 0.058 0.000 0.919 222 D HN 0.392 nan 8.370 nan 0.000 0.526 223 L N 1.421 122.652 121.223 0.014 0.000 2.367 223 L HA 0.184 4.524 4.340 0.000 0.000 0.275 223 L C -0.723 176.121 176.870 -0.043 0.000 1.129 223 L CA -0.121 54.706 54.840 -0.022 0.000 0.839 223 L CB 0.549 42.588 42.059 -0.032 0.000 1.133 223 L HN -0.266 nan 8.230 nan 0.000 0.453 224 I N 6.669 127.203 120.570 -0.061 0.000 2.355 224 I HA 0.775 4.945 4.170 0.000 0.000 0.288 224 I C 0.368 176.432 176.117 -0.090 0.000 0.999 224 I CA 0.500 61.762 61.300 -0.063 0.000 1.163 224 I CB 0.943 38.915 38.000 -0.047 0.000 1.316 224 I HN 0.793 nan 8.210 nan 0.000 0.454 225 V N 0.000 119.856 119.914 -0.097 0.000 2.409 225 V HA 0.000 4.120 4.120 0.000 0.000 0.244 225 V CA 0.000 62.230 62.300 -0.117 0.000 1.235 225 V CB 0.000 nan 31.823 nan 0.000 1.184 225 V HN 0.000 nan 8.190 nan 0.000 0.556