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 1oql_1_B DATA FIRST_RESID 1 DATA SEQUENCE DDVTCSASEP TVRIVGRNGM CVDVRDDDFR DGNQIQLWPS KSNNDPNQLW DATA SEQUENCE TIKRDGTIRS NGScLTTYGY TAGVYVMIFD cNTAVREATL WQIWGNGTII DATA SEQUENCE NPRSNLVLAA SSGIKGTTLT VQTLDYTLGQ GWLAGNDTAP REVTIYGFRD DATA SEQUENCE LcMESNGGSV WVETcVSSQK NQRWALYGDG SIRPKQNQDQ cLTCGRDSVS DATA SEQUENCE TVINIVScSA GSSGQRWVFT NEGAILNLKN GLAMDVAQAN PKLRRIIIYP DATA SEQUENCE ATGKPNQMWL PVP 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.307 176.300 0.011 0.000 2.045 1 D CA 0.000 54.004 54.000 0.007 0.000 0.868 1 D CB 0.000 40.805 40.800 0.008 0.000 0.688 2 D N 1.330 121.739 120.400 0.014 0.000 5.175 2 D HA -0.179 4.461 4.640 0.001 0.000 0.188 2 D C -0.658 175.655 176.300 0.022 0.000 1.098 2 D CA 0.641 54.653 54.000 0.020 0.000 0.982 2 D CB 0.053 40.865 40.800 0.020 0.000 1.103 2 D HN 0.090 nan 8.370 nan 0.000 0.615 3 V N 4.112 124.039 119.914 0.023 0.000 2.383 3 V HA 0.433 4.553 4.120 0.001 0.000 0.275 3 V C 0.935 177.045 176.094 0.027 0.000 1.036 3 V CA 0.081 62.395 62.300 0.023 0.000 0.889 3 V CB 1.637 33.472 31.823 0.020 0.000 0.985 3 V HN 0.646 nan 8.190 nan 0.000 0.459 4 T N 1.288 115.858 114.554 0.028 0.000 2.916 4 T HA 0.498 4.849 4.350 0.001 0.000 0.292 4 T C -0.094 174.623 174.700 0.028 0.000 1.064 4 T CA -0.469 61.649 62.100 0.031 0.000 1.011 4 T CB 1.778 70.668 68.868 0.036 0.000 1.152 4 T HN 0.835 nan 8.240 nan 0.000 0.510 5 C N 0.391 119.708 119.300 0.029 0.000 3.214 5 C HA 0.662 5.122 4.460 0.001 0.000 0.261 5 C C 0.726 175.733 174.990 0.028 0.000 2.279 5 C CA -0.847 58.186 59.018 0.026 0.000 1.606 5 C CB -1.730 26.024 27.740 0.023 0.000 3.251 5 C HN 0.956 nan 8.230 nan 0.000 0.443 6 S N 0.877 116.596 115.700 0.032 0.000 2.576 6 S HA 0.584 5.054 4.470 0.001 0.000 0.272 6 S C 0.892 175.512 174.600 0.033 0.000 1.352 6 S CA 0.935 59.156 58.200 0.035 0.000 1.021 6 S CB 1.042 64.267 63.200 0.042 0.000 0.887 6 S HN 1.559 nan 8.310 nan 0.000 0.542 7 A N 2.602 125.442 122.820 0.033 0.000 2.249 7 A HA 0.364 4.684 4.320 0.001 0.000 0.157 7 A C 0.715 178.318 177.584 0.032 0.000 1.879 7 A CA 0.273 52.329 52.037 0.031 0.000 1.424 7 A CB -0.588 18.428 19.000 0.026 0.000 1.616 7 A HN 0.745 nan 8.150 nan 0.000 0.377 8 S N 0.195 115.914 115.700 0.032 0.000 2.681 8 S HA 0.525 4.995 4.470 0.001 0.000 0.270 8 S C -0.491 174.133 174.600 0.039 0.000 1.209 8 S CA -0.213 58.007 58.200 0.032 0.000 0.988 8 S CB 0.791 64.008 63.200 0.029 0.000 1.006 8 S HN 0.336 nan 8.310 nan 0.000 0.558 9 E N 2.052 122.275 120.200 0.038 0.000 2.346 9 E HA 0.322 4.672 4.350 0.001 0.000 0.239 9 E C -2.558 174.070 176.600 0.046 0.000 0.943 9 E CA -1.733 54.695 56.400 0.046 0.000 0.751 9 E CB 1.259 30.986 29.700 0.046 0.000 1.241 9 E HN 0.392 nan 8.360 nan 0.000 0.423 10 P HA 0.023 nan 4.420 nan 0.000 0.268 10 P C -0.644 176.692 177.300 0.060 0.000 1.205 10 P CA -0.109 63.022 63.100 0.051 0.000 0.771 10 P CB 0.753 32.486 31.700 0.056 0.000 0.858 11 T N 2.140 116.725 114.554 0.050 0.000 2.770 11 T HA 0.543 4.893 4.350 0.001 0.000 0.283 11 T C -0.465 174.274 174.700 0.064 0.000 0.988 11 T CA -0.327 61.805 62.100 0.053 0.000 0.957 11 T CB 0.679 69.559 68.868 0.020 0.000 0.930 11 T HN 0.155 nan 8.240 nan 0.000 0.443 12 V N 3.146 123.122 119.914 0.102 0.000 3.242 12 V HA 0.492 4.612 4.120 0.001 0.000 0.298 12 V C -0.800 175.399 176.094 0.175 0.000 1.352 12 V CA -1.142 61.224 62.300 0.109 0.000 1.052 12 V CB 2.687 34.568 31.823 0.096 0.000 1.101 12 V HN 0.784 nan 8.190 nan 0.000 0.446 13 R N 1.989 122.584 120.500 0.157 0.000 2.637 13 R HA 0.645 4.986 4.340 0.001 0.000 0.269 13 R C -0.987 175.430 176.300 0.195 0.000 1.089 13 R CA -0.358 55.871 56.100 0.215 0.000 1.177 13 R CB 0.751 31.143 30.300 0.152 0.000 1.091 13 R HN 0.507 nan 8.270 nan 0.000 0.540 14 I N 1.460 122.147 120.570 0.194 0.000 2.478 14 I HA 0.255 4.426 4.170 0.001 0.000 0.287 14 I C -0.681 175.548 176.117 0.186 0.000 1.042 14 I CA -0.922 60.443 61.300 0.108 0.000 1.067 14 I CB 2.061 39.994 38.000 -0.111 0.000 1.233 14 I HN 0.206 nan 8.210 nan 0.000 0.431 15 V N 4.774 124.815 119.914 0.212 0.000 2.630 15 V HA 0.864 4.985 4.120 0.001 0.000 0.305 15 V C 0.542 176.804 176.094 0.279 0.000 1.046 15 V CA -0.243 62.186 62.300 0.215 0.000 0.934 15 V CB 1.473 33.358 31.823 0.103 0.000 1.003 15 V HN 0.952 nan 8.190 nan 0.000 0.451 16 G N 2.040 110.945 108.800 0.176 0.000 3.214 16 G HA2 0.433 4.394 3.960 0.001 0.000 0.188 16 G HA3 0.433 4.394 3.960 0.001 0.000 0.188 16 G C -0.422 174.330 174.900 -0.246 0.000 1.126 16 G CA -1.099 43.836 45.100 -0.275 0.000 0.796 16 G HN 0.664 nan 8.290 nan 0.000 0.631 17 R N 0.548 120.790 120.500 -0.430 0.000 2.478 17 R HA -0.094 4.246 4.340 0.001 0.000 0.281 17 R C 0.141 176.424 176.300 -0.028 0.000 0.939 17 R CA 1.046 57.024 56.100 -0.204 0.000 1.120 17 R CB -0.159 30.017 30.300 -0.206 0.000 0.885 17 R HN 0.529 nan 8.270 nan 0.000 0.415 18 N N 2.415 121.144 118.700 0.049 0.000 2.693 18 N HA -0.228 4.513 4.740 0.001 0.000 0.249 18 N C 0.721 176.381 175.510 0.250 0.000 1.119 18 N CA 1.651 54.786 53.050 0.142 0.000 0.717 18 N CB -1.358 37.157 38.487 0.046 0.000 1.071 18 N HN 0.977 nan 8.380 nan 0.000 0.555 19 G N -1.918 107.015 108.800 0.222 0.000 2.184 19 G HA2 -0.361 3.600 3.960 0.001 0.000 0.264 19 G HA3 -0.361 3.600 3.960 0.001 0.000 0.264 19 G C 0.309 175.236 174.900 0.045 0.000 0.975 19 G CA 0.857 45.991 45.100 0.056 0.000 0.642 19 G HN 0.414 nan 8.290 nan 0.000 0.536 20 M N 0.185 119.828 119.600 0.072 0.000 2.197 20 M HA 0.519 4.999 4.480 0.001 0.000 0.305 20 M C 1.316 177.716 176.300 0.166 0.000 1.162 20 M CA 0.068 55.424 55.300 0.093 0.000 1.099 20 M CB 0.820 33.474 32.600 0.090 0.000 1.430 20 M HN 0.707 nan 8.290 nan 0.000 0.481 21 C N -0.978 118.447 119.300 0.208 0.000 2.822 21 C HA 0.796 5.256 4.460 0.001 0.000 0.341 21 C C 0.005 175.154 174.990 0.266 0.000 1.301 21 C CA -1.023 58.146 59.018 0.253 0.000 1.706 21 C CB 0.959 28.826 27.740 0.212 0.000 2.178 21 C HN 0.633 nan 8.230 nan 0.000 0.481 22 V N 2.673 122.697 119.914 0.183 0.000 2.446 22 V HA 0.299 4.419 4.120 0.001 0.000 0.276 22 V C 0.101 176.392 176.094 0.329 0.000 1.030 22 V CA 1.031 63.361 62.300 0.050 0.000 1.033 22 V CB 0.177 31.732 31.823 -0.446 0.000 0.993 22 V HN 0.953 nan 8.190 nan 0.000 0.477 23 D N 4.129 124.684 120.400 0.258 0.000 2.787 23 D HA 0.304 4.944 4.640 0.001 0.000 0.246 23 D C -0.914 175.444 176.300 0.096 0.000 1.150 23 D CA -0.448 53.680 54.000 0.213 0.000 0.864 23 D CB 2.650 43.556 40.800 0.177 0.000 1.481 23 D HN 0.262 nan 8.370 nan 0.000 0.509 24 V N 4.615 124.520 119.914 -0.016 0.000 2.405 24 V HA 0.179 4.299 4.120 0.001 0.000 0.264 24 V C 1.013 176.920 176.094 -0.312 0.000 1.048 24 V CA -0.467 61.709 62.300 -0.207 0.000 0.966 24 V CB 0.488 31.976 31.823 -0.558 0.000 1.015 24 V HN 0.497 nan 8.190 nan 0.000 0.477 25 R N 4.189 124.535 120.500 -0.258 0.000 2.481 25 R HA -0.102 4.238 4.340 0.001 0.000 0.291 25 R C 0.922 177.030 176.300 -0.321 0.000 0.934 25 R CA 1.114 57.031 56.100 -0.305 0.000 1.116 25 R CB -0.369 29.786 30.300 -0.241 0.000 0.895 25 R HN 0.895 nan 8.270 nan 0.000 0.410 26 D N 2.974 123.160 120.400 -0.357 0.000 2.983 26 D HA -0.268 4.372 4.640 0.001 0.000 0.225 26 D C -0.614 175.560 176.300 -0.210 0.000 1.174 26 D CA 1.856 55.693 54.000 -0.272 0.000 0.831 26 D CB -0.760 39.914 40.800 -0.210 0.000 1.104 26 D HN 0.936 nan 8.370 nan 0.000 0.421 27 D N -1.320 118.927 120.400 -0.255 0.000 3.079 27 D HA -0.226 4.415 4.640 0.001 0.000 0.214 27 D C -0.375 175.826 176.300 -0.165 0.000 1.145 27 D CA 1.276 55.171 54.000 -0.175 0.000 0.958 27 D CB -0.811 39.980 40.800 -0.016 0.000 1.117 27 D HN 0.572 nan 8.370 nan 0.000 0.416 28 D N -0.487 119.749 120.400 -0.273 0.000 2.325 28 D HA 0.149 4.789 4.640 0.001 0.000 0.251 28 D C 0.369 176.481 176.300 -0.314 0.000 1.196 28 D CA -0.133 53.761 54.000 -0.178 0.000 0.866 28 D CB 0.007 40.716 40.800 -0.152 0.000 1.101 28 D HN 0.002 nan 8.370 nan 0.000 0.476 29 F N 2.700 122.605 119.950 -0.075 0.000 2.641 29 F HA 0.219 4.747 4.527 0.001 0.000 0.302 29 F C 1.047 176.796 175.800 -0.085 0.000 1.098 29 F CA -0.517 57.438 58.000 -0.075 0.000 1.318 29 F CB 0.260 39.209 39.000 -0.085 0.000 1.035 29 F HN -0.006 nan 8.300 nan 0.000 0.551 30 R N 1.328 121.842 120.500 0.023 0.000 2.537 30 R HA 0.021 4.362 4.340 0.001 0.000 0.280 30 R C -0.285 175.952 176.300 -0.105 0.000 1.058 30 R CA -0.229 55.846 56.100 -0.041 0.000 1.057 30 R CB -0.049 30.225 30.300 -0.043 0.000 0.973 30 R HN 0.082 nan 8.270 nan 0.000 0.438 31 D N 1.213 121.459 120.400 -0.257 0.000 2.662 31 D HA 0.033 4.673 4.640 0.001 0.000 0.233 31 D C 1.382 177.576 176.300 -0.175 0.000 1.129 31 D CA 1.830 55.493 54.000 -0.563 0.000 0.851 31 D CB 0.326 40.406 40.800 -1.201 0.000 1.152 31 D HN 0.752 nan 8.370 nan 0.000 0.507 32 G N 2.347 111.219 108.800 0.119 0.000 2.213 32 G HA2 -0.286 3.675 3.960 0.001 0.000 0.226 32 G HA3 -0.286 3.675 3.960 0.001 0.000 0.226 32 G C 0.532 175.553 174.900 0.202 0.000 0.992 32 G CA -0.014 45.276 45.100 0.317 0.000 0.632 32 G HN 0.627 nan 8.290 nan 0.000 0.511 33 N N 1.281 120.026 118.700 0.075 0.000 2.492 33 N HA 0.381 5.121 4.740 0.001 0.000 0.260 33 N C 0.609 176.123 175.510 0.006 0.000 1.215 33 N CA 0.257 53.298 53.050 -0.015 0.000 0.923 33 N CB 0.301 38.737 38.487 -0.085 0.000 1.092 33 N HN 0.552 nan 8.380 nan 0.000 0.448 34 Q N 1.370 121.120 119.800 -0.084 0.000 2.394 34 Q HA 0.235 4.575 4.340 0.001 0.000 0.248 34 Q C -0.189 175.790 176.000 -0.034 0.000 0.992 34 Q CA -0.106 55.656 55.803 -0.068 0.000 0.888 34 Q CB 0.974 29.592 28.738 -0.202 0.000 1.257 34 Q HN 0.512 nan 8.270 nan 0.000 0.462 35 I N 2.180 122.761 120.570 0.018 0.000 2.437 35 I HA 0.193 4.364 4.170 0.001 0.000 0.298 35 I C 0.228 176.347 176.117 0.002 0.000 0.984 35 I CA -0.185 61.120 61.300 0.009 0.000 1.214 35 I CB 1.162 39.157 38.000 -0.009 0.000 1.365 35 I HN 0.746 nan 8.210 nan 0.000 0.469 36 Q N 4.436 124.249 119.800 0.021 0.000 2.892 36 Q HA 0.696 5.036 4.340 0.001 0.000 0.307 36 Q C -1.643 174.450 176.000 0.155 0.000 1.039 36 Q CA -1.012 54.836 55.803 0.075 0.000 0.792 36 Q CB 2.230 31.007 28.738 0.064 0.000 1.504 36 Q HN 0.340 nan 8.270 nan 0.000 0.487 37 L N 1.589 122.946 121.223 0.224 0.000 2.272 37 L HA 0.561 4.901 4.340 0.001 0.000 0.289 37 L C -1.622 175.480 176.870 0.387 0.000 1.032 37 L CA 0.087 55.092 54.840 0.275 0.000 0.810 37 L CB 0.902 43.098 42.059 0.228 0.000 1.205 37 L HN 0.685 nan 8.230 nan 0.000 0.422 38 W N 7.460 128.810 121.300 0.084 0.000 3.127 38 W HA 0.405 5.066 4.660 0.001 0.000 0.330 38 W C -2.562 173.996 176.519 0.066 0.000 1.187 38 W CA -1.694 55.688 57.345 0.062 0.000 1.198 38 W CB 2.552 32.041 29.460 0.048 0.000 1.408 38 W HN 0.326 nan 8.180 nan 0.000 0.529 39 P HA -0.045 nan 4.420 nan 0.000 0.269 39 P C -0.179 177.164 177.300 0.073 0.000 1.209 39 P CA 0.363 63.394 63.100 -0.115 0.000 0.776 39 P CB 1.129 32.657 31.700 -0.287 0.000 0.876 40 S N 1.835 117.580 115.700 0.076 0.000 2.525 40 S HA 0.014 4.485 4.470 0.001 0.000 0.285 40 S C 1.174 175.832 174.600 0.097 0.000 1.283 40 S CA -0.128 58.136 58.200 0.106 0.000 1.072 40 S CB -0.231 63.011 63.200 0.071 0.000 0.867 40 S HN 0.284 nan 8.310 nan 0.000 0.492 41 K N 2.625 123.101 120.400 0.126 0.000 2.400 41 K HA 0.110 4.431 4.320 0.001 0.000 0.194 41 K C 0.392 177.032 176.600 0.067 0.000 1.033 41 K CA 0.355 56.706 56.287 0.107 0.000 1.021 41 K CB 0.043 32.617 32.500 0.124 0.000 0.808 41 K HN 0.714 nan 8.250 nan 0.000 0.505 42 S N 1.948 117.684 115.700 0.060 0.000 3.628 42 S HA -0.161 4.310 4.470 0.001 0.000 0.373 42 S C -0.470 174.151 174.600 0.034 0.000 0.968 42 S CA 1.051 59.276 58.200 0.042 0.000 1.215 42 S CB -1.521 61.697 63.200 0.030 0.000 0.912 42 S HN 0.697 nan 8.310 nan 0.000 0.495 43 N N -0.600 118.122 118.700 0.036 0.000 3.387 43 N HA 0.506 5.246 4.740 0.001 0.000 0.322 43 N C -0.372 175.148 175.510 0.016 0.000 1.588 43 N CA -1.118 51.947 53.050 0.025 0.000 0.778 43 N CB 0.026 38.529 38.487 0.027 0.000 1.883 43 N HN -0.061 nan 8.380 nan 0.000 0.628 44 N N -0.873 117.831 118.700 0.006 0.000 2.235 44 N HA 0.182 4.922 4.740 0.001 0.000 0.209 44 N C -1.280 174.220 175.510 -0.016 0.000 1.122 44 N CA -0.174 52.871 53.050 -0.007 0.000 0.845 44 N CB -0.181 38.298 38.487 -0.013 0.000 1.004 44 N HN 0.435 nan 8.380 nan 0.000 0.499 45 D N 0.670 121.068 120.400 -0.002 0.000 2.472 45 D HA 0.001 4.642 4.640 0.001 0.000 0.248 45 D C -1.326 174.964 176.300 -0.015 0.000 1.174 45 D CA -1.237 52.764 54.000 0.001 0.000 0.883 45 D CB 0.924 41.737 40.800 0.021 0.000 1.149 45 D HN 0.131 nan 8.370 nan 0.000 0.488 46 P HA -0.146 nan 4.420 nan 0.000 0.221 46 P C 0.917 178.188 177.300 -0.050 0.000 1.145 46 P CA 0.750 63.797 63.100 -0.088 0.000 0.795 46 P CB 0.104 31.685 31.700 -0.198 0.000 0.775 47 N N -0.523 118.233 118.700 0.093 0.000 2.521 47 N HA -0.121 4.619 4.740 0.001 0.000 0.188 47 N C 1.059 176.483 175.510 -0.143 0.000 1.146 47 N CA 0.844 53.880 53.050 -0.024 0.000 0.893 47 N CB -0.535 37.891 38.487 -0.102 0.000 0.975 47 N HN 0.294 nan 8.380 nan 0.000 0.451 48 Q N -0.522 119.215 119.800 -0.104 0.000 2.164 48 Q HA 0.275 4.616 4.340 0.001 0.000 0.226 48 Q C -0.676 175.306 176.000 -0.029 0.000 0.813 48 Q CA -0.291 55.536 55.803 0.040 0.000 0.978 48 Q CB 1.147 29.952 28.738 0.111 0.000 1.149 48 Q HN 0.161 nan 8.270 nan 0.000 0.489 49 L N 0.647 121.709 121.223 -0.268 0.000 2.313 49 L HA 0.407 4.748 4.340 0.001 0.000 0.283 49 L C -1.015 175.555 176.870 -0.500 0.000 1.013 49 L CA -0.100 54.620 54.840 -0.200 0.000 0.816 49 L CB 0.515 42.505 42.059 -0.114 0.000 1.236 49 L HN 0.126 nan 8.230 nan 0.000 0.419 50 W N 1.961 123.264 121.300 0.006 0.000 2.702 50 W HA 0.497 5.158 4.660 0.001 0.000 0.331 50 W C 0.159 176.675 176.519 -0.005 0.000 1.049 50 W CA -0.535 56.804 57.345 -0.009 0.000 1.230 50 W CB 1.735 31.163 29.460 -0.054 0.000 1.408 50 W HN 0.334 nan 8.180 nan 0.000 0.492 51 T N 4.247 118.912 114.554 0.185 0.000 2.733 51 T HA 0.287 4.637 4.350 0.001 0.000 0.294 51 T C -0.156 174.627 174.700 0.138 0.000 0.956 51 T CA -0.453 61.721 62.100 0.122 0.000 0.987 51 T CB 0.179 69.089 68.868 0.071 0.000 0.920 51 T HN 0.051 nan 8.240 nan 0.000 0.470 52 I N 4.927 125.565 120.570 0.113 0.000 2.349 52 I HA 0.111 4.281 4.170 0.001 0.000 0.302 52 I C 1.028 177.198 176.117 0.088 0.000 1.180 52 I CA 0.073 61.431 61.300 0.096 0.000 1.405 52 I CB -0.407 37.641 38.000 0.080 0.000 1.474 52 I HN 0.295 nan 8.210 nan 0.000 0.632 53 K N 5.332 125.790 120.400 0.096 0.000 2.168 53 K HA 0.194 4.514 4.320 0.001 0.000 0.258 53 K C 1.291 177.939 176.600 0.080 0.000 1.010 53 K CA -0.487 55.849 56.287 0.082 0.000 0.929 53 K CB 1.060 33.611 32.500 0.084 0.000 0.998 53 K HN 0.530 nan 8.250 nan 0.000 0.479 54 R N 0.612 121.152 120.500 0.067 0.000 2.299 54 R HA -0.055 4.286 4.340 0.001 0.000 0.197 54 R C 0.484 176.822 176.300 0.063 0.000 0.971 54 R CA 1.152 57.290 56.100 0.063 0.000 1.030 54 R CB -0.095 30.236 30.300 0.052 0.000 0.932 54 R HN 0.540 nan 8.270 nan 0.000 0.477 55 D N -0.115 120.324 120.400 0.065 0.000 2.340 55 D HA 0.071 4.711 4.640 0.001 0.000 0.220 55 D C 1.173 177.515 176.300 0.071 0.000 1.039 55 D CA 0.722 54.758 54.000 0.060 0.000 0.866 55 D CB 0.445 41.278 40.800 0.055 0.000 0.913 55 D HN 0.398 nan 8.370 nan 0.000 0.523 56 G N 0.121 108.976 108.800 0.091 0.000 2.259 56 G HA2 -0.257 3.703 3.960 0.001 0.000 0.217 56 G HA3 -0.257 3.703 3.960 0.001 0.000 0.217 56 G C 0.595 175.597 174.900 0.171 0.000 1.001 56 G CA 0.241 45.410 45.100 0.115 0.000 0.627 56 G HN 0.726 nan 8.290 nan 0.000 0.501 57 T N -0.464 114.187 114.554 0.162 0.000 2.766 57 T HA 0.655 5.006 4.350 0.001 0.000 0.295 57 T C 0.275 175.095 174.700 0.200 0.000 1.024 57 T CA -0.027 62.204 62.100 0.219 0.000 1.018 57 T CB 1.852 70.826 68.868 0.177 0.000 1.002 57 T HN 0.650 nan 8.240 nan 0.000 0.532 58 I N 1.456 122.150 120.570 0.206 0.000 2.497 58 I HA 0.377 4.547 4.170 0.001 0.000 0.284 58 I C -0.085 176.224 176.117 0.320 0.000 1.060 58 I CA -0.875 60.518 61.300 0.155 0.000 1.071 58 I CB 1.579 39.514 38.000 -0.108 0.000 1.216 58 I HN 0.598 nan 8.210 nan 0.000 0.442 59 R N 3.631 124.333 120.500 0.336 0.000 2.637 59 R HA 0.661 5.002 4.340 0.001 0.000 0.291 59 R C -0.707 175.650 176.300 0.096 0.000 0.963 59 R CA -0.805 55.471 56.100 0.293 0.000 0.901 59 R CB 2.508 32.899 30.300 0.151 0.000 1.160 59 R HN 0.448 nan 8.270 nan 0.000 0.457 60 S N 1.421 117.053 115.700 -0.113 0.000 2.519 60 S HA 0.181 4.652 4.470 0.001 0.000 0.309 60 S C -0.018 174.490 174.600 -0.154 0.000 1.100 60 S CA -0.479 57.457 58.200 -0.441 0.000 1.059 60 S CB 0.617 63.193 63.200 -1.040 0.000 1.008 60 S HN 0.781 nan 8.310 nan 0.000 0.478 61 N N 2.905 121.417 118.700 -0.312 0.000 2.710 61 N HA -0.207 4.534 4.740 0.001 0.000 0.249 61 N C 0.844 176.177 175.510 -0.295 0.000 1.059 61 N CA 2.084 54.845 53.050 -0.482 0.000 0.720 61 N CB -1.255 36.490 38.487 -1.236 0.000 0.983 61 N HN 1.417 nan 8.380 nan 0.000 0.544 62 G N -3.378 105.337 108.800 -0.142 0.000 2.225 62 G HA2 -0.295 3.665 3.960 0.001 0.000 0.254 62 G HA3 -0.295 3.665 3.960 0.001 0.000 0.254 62 G C 0.272 175.177 174.900 0.009 0.000 0.988 62 G CA 0.561 45.623 45.100 -0.063 0.000 0.625 62 G HN 0.656 nan 8.290 nan 0.000 0.527 63 S N -0.756 114.971 115.700 0.045 0.000 2.713 63 S HA 0.645 5.116 4.470 0.001 0.000 0.283 63 S C 0.331 175.057 174.600 0.211 0.000 1.161 63 S CA -0.186 58.097 58.200 0.139 0.000 0.999 63 S CB 1.869 65.182 63.200 0.189 0.000 1.039 63 S HN 0.569 nan 8.310 nan 0.000 0.548 64 c N 1.922 120.676 118.600 0.257 0.000 2.365 64 c HA 0.487 5.058 4.570 0.001 0.000 0.351 64 c C 0.283 174.585 174.090 0.353 0.000 1.240 64 c CA -0.694 55.815 56.329 0.299 0.000 2.062 64 c CB 0.119 42.787 42.510 0.263 0.000 2.387 64 c HN 0.783 nan 8.230 nan 0.000 0.537 65 L N 4.309 125.741 121.223 0.348 0.000 2.407 65 L HA 0.333 4.674 4.340 0.001 0.000 0.282 65 L C 0.172 177.265 176.870 0.372 0.000 1.110 65 L CA 1.278 56.244 54.840 0.209 0.000 0.863 65 L CB -0.066 41.840 42.059 -0.256 0.000 1.207 65 L HN 0.781 nan 8.230 nan 0.000 0.454 66 T N 2.779 117.529 114.554 0.327 0.000 2.885 66 T HA 0.350 4.701 4.350 0.001 0.000 0.285 66 T C -0.163 174.663 174.700 0.210 0.000 1.019 66 T CA -0.467 61.797 62.100 0.273 0.000 1.010 66 T CB 1.549 70.513 68.868 0.160 0.000 1.022 66 T HN 0.614 nan 8.240 nan 0.000 0.466 67 T N 0.852 115.442 114.554 0.059 0.000 2.882 67 T HA 0.252 4.603 4.350 0.001 0.000 0.287 67 T C 0.683 175.253 174.700 -0.217 0.000 0.992 67 T CA -0.502 61.566 62.100 -0.054 0.000 1.076 67 T CB 0.324 69.062 68.868 -0.217 0.000 0.961 67 T HN 0.645 nan 8.240 nan 0.000 0.490 68 Y N 3.975 124.048 120.300 -0.377 0.000 2.421 68 Y HA 0.317 4.867 4.550 0.000 0.000 0.292 68 Y C 1.037 176.635 175.900 -0.503 0.000 1.136 68 Y CA 1.464 59.260 58.100 -0.507 0.000 1.255 68 Y CB -0.079 37.829 38.460 -0.919 0.000 0.991 68 Y HN 0.857 nan 8.280 nan 0.000 0.552 69 G N -2.140 106.348 108.800 -0.521 0.000 2.510 69 G HA2 0.180 4.140 3.960 0.001 0.000 0.277 69 G HA3 0.180 4.140 3.960 0.001 0.000 0.277 69 G C -1.589 172.690 174.900 -1.035 0.000 1.223 69 G CA -0.506 44.137 45.100 -0.762 0.000 0.887 69 G HN 0.035 nan 8.290 nan 0.000 0.485 70 Y N 0.425 120.675 120.300 -0.082 0.000 2.698 70 Y HA 0.557 5.108 4.550 0.000 0.000 0.261 70 Y C 0.422 176.295 175.900 -0.045 0.000 1.104 70 Y CA -0.538 57.516 58.100 -0.077 0.000 1.145 70 Y CB 1.226 39.630 38.460 -0.094 0.000 1.191 70 Y HN 0.292 nan 8.280 nan 0.000 0.564 71 T N 1.131 115.704 114.554 0.031 0.000 2.881 71 T HA 0.643 4.994 4.350 0.001 0.000 0.290 71 T C 0.007 174.714 174.700 0.011 0.000 1.000 71 T CA -0.807 61.313 62.100 0.033 0.000 0.978 71 T CB 1.516 70.408 68.868 0.040 0.000 0.997 71 T HN 0.312 nan 8.240 nan 0.000 0.443 72 A N 1.630 124.458 122.820 0.014 0.000 2.561 72 A HA 0.498 4.818 4.320 0.001 0.000 0.251 72 A C 1.537 179.129 177.584 0.013 0.000 1.062 72 A CA 0.823 52.867 52.037 0.011 0.000 0.761 72 A CB -0.917 18.089 19.000 0.010 0.000 0.986 72 A HN 1.673 nan 8.150 nan 0.000 0.510 73 G N 0.902 109.712 108.800 0.016 0.000 2.253 73 G HA2 -0.055 3.906 3.960 0.001 0.000 0.209 73 G HA3 -0.055 3.906 3.960 0.001 0.000 0.209 73 G C 0.423 175.336 174.900 0.022 0.000 0.997 73 G CA 0.273 45.386 45.100 0.022 0.000 0.640 73 G HN 2.184 nan 8.290 nan 0.000 0.496 74 V N 0.387 120.300 119.914 -0.001 0.000 2.775 74 V HA 0.699 4.819 4.120 0.001 0.000 0.299 74 V C 0.745 176.822 176.094 -0.028 0.000 1.062 74 V CA -0.995 61.275 62.300 -0.050 0.000 1.063 74 V CB 0.232 32.024 31.823 -0.051 0.000 0.994 74 V HN 1.070 nan 8.190 nan 0.000 0.483 75 Y N 2.460 122.726 120.300 -0.056 0.000 2.357 75 Y HA 0.684 5.235 4.550 0.001 0.000 0.340 75 Y C 0.031 175.959 175.900 0.047 0.000 1.260 75 Y CA -1.166 56.922 58.100 -0.021 0.000 1.425 75 Y CB 0.315 38.736 38.460 -0.065 0.000 1.326 75 Y HN 0.469 nan 8.280 nan 0.000 0.580 76 V N 5.289 125.348 119.914 0.241 0.000 2.532 76 V HA 0.443 4.563 4.120 0.001 0.000 0.295 76 V C 0.300 176.554 176.094 0.266 0.000 1.041 76 V CA -0.735 61.673 62.300 0.180 0.000 0.926 76 V CB 1.097 32.965 31.823 0.074 0.000 0.992 76 V HN 0.981 nan 8.190 nan 0.000 0.457 77 M N 3.678 123.435 119.600 0.263 0.000 2.744 77 M HA 0.740 5.220 4.480 0.001 0.000 0.283 77 M C -1.414 175.048 176.300 0.269 0.000 1.275 77 M CA -0.891 54.586 55.300 0.294 0.000 0.796 77 M CB 2.063 34.925 32.600 0.436 0.000 1.739 77 M HN 0.398 nan 8.290 nan 0.000 0.454 78 I N 1.042 121.761 120.570 0.249 0.000 2.396 78 I HA 0.703 4.874 4.170 0.001 0.000 0.292 78 I C -1.835 174.477 176.117 0.325 0.000 0.999 78 I CA -0.379 61.075 61.300 0.256 0.000 1.310 78 I CB 1.017 39.094 38.000 0.128 0.000 1.404 78 I HN 0.655 nan 8.210 nan 0.000 0.496 79 F N 5.083 125.128 119.950 0.158 0.000 2.678 79 F HA 0.241 4.768 4.527 0.001 0.000 0.308 79 F C -0.688 175.179 175.800 0.113 0.000 1.118 79 F CA -0.977 57.097 58.000 0.124 0.000 0.959 79 F CB 1.165 40.228 39.000 0.105 0.000 1.305 79 F HN 0.466 nan 8.300 nan 0.000 0.443 80 D N 2.407 122.924 120.400 0.195 0.000 2.472 80 D HA -0.002 4.638 4.640 0.001 0.000 0.248 80 D C 0.964 177.445 176.300 0.302 0.000 1.174 80 D CA 0.289 54.404 54.000 0.192 0.000 0.883 80 D CB 1.126 41.978 40.800 0.087 0.000 1.149 80 D HN 0.626 nan 8.370 nan 0.000 0.488 81 c N 3.861 122.577 118.600 0.193 0.000 2.419 81 c HA -0.098 4.473 4.570 0.001 0.000 0.281 81 c C 2.106 176.271 174.090 0.125 0.000 1.336 81 c CA 0.174 56.599 56.329 0.159 0.000 1.770 81 c CB -0.822 41.761 42.510 0.122 0.000 1.929 81 c HN 0.663 nan 8.230 nan 0.000 0.509 82 N N 0.448 119.217 118.700 0.115 0.000 2.415 82 N HA -0.056 4.684 4.740 0.001 0.000 0.176 82 N C 1.673 177.240 175.510 0.096 0.000 1.042 82 N CA 1.714 54.815 53.050 0.086 0.000 0.902 82 N CB -0.385 38.141 38.487 0.064 0.000 0.986 82 N HN 0.734 nan 8.380 nan 0.000 0.447 83 T N -2.840 111.806 114.554 0.153 0.000 3.001 83 T HA 0.458 4.808 4.350 0.001 0.000 0.251 83 T C 0.809 175.591 174.700 0.137 0.000 1.040 83 T CA -0.381 61.815 62.100 0.161 0.000 0.985 83 T CB 0.307 69.297 68.868 0.205 0.000 1.011 83 T HN 0.095 nan 8.240 nan 0.000 0.509 84 A N 1.530 124.426 122.820 0.126 0.000 2.332 84 A HA 0.603 4.923 4.320 0.001 0.000 0.258 84 A C 0.377 177.897 177.584 -0.108 0.000 1.087 84 A CA -0.510 51.443 52.037 -0.140 0.000 0.802 84 A CB 0.238 19.160 19.000 -0.130 0.000 1.042 84 A HN 0.315 nan 8.150 nan 0.000 0.489 85 V N 3.157 122.967 119.914 -0.174 0.000 2.458 85 V HA -0.037 4.083 4.120 0.001 0.000 0.287 85 V C 1.902 177.956 176.094 -0.066 0.000 1.009 85 V CA 0.780 63.023 62.300 -0.097 0.000 1.091 85 V CB -0.186 31.590 31.823 -0.079 0.000 0.960 85 V HN 1.071 nan 8.190 nan 0.000 0.476 86 R N 4.865 125.341 120.500 -0.040 0.000 2.134 86 R HA -0.232 4.108 4.340 0.001 0.000 0.248 86 R C 1.782 178.053 176.300 -0.048 0.000 1.143 86 R CA 2.471 58.554 56.100 -0.028 0.000 0.957 86 R CB -0.170 30.118 30.300 -0.019 0.000 0.867 86 R HN 0.773 nan 8.270 nan 0.000 0.441 87 E N -0.414 119.755 120.200 -0.052 0.000 2.209 87 E HA -0.108 4.242 4.350 0.001 0.000 0.196 87 E C 1.640 178.179 176.600 -0.103 0.000 0.993 87 E CA 1.409 57.769 56.400 -0.066 0.000 0.819 87 E CB -0.173 29.495 29.700 -0.053 0.000 0.745 87 E HN 0.540 nan 8.360 nan 0.000 0.477 88 A N 0.272 123.042 122.820 -0.083 0.000 2.206 88 A HA -0.038 4.283 4.320 0.001 0.000 0.211 88 A C 1.956 179.405 177.584 -0.225 0.000 1.158 88 A CA 1.397 53.318 52.037 -0.194 0.000 0.761 88 A CB -0.444 18.433 19.000 -0.206 0.000 0.801 88 A HN 0.313 nan 8.150 nan 0.000 0.473 89 T N -2.888 111.580 114.554 -0.144 0.000 3.044 89 T HA 0.488 4.838 4.350 0.001 0.000 0.260 89 T C 0.220 174.890 174.700 -0.050 0.000 1.019 89 T CA -0.303 61.802 62.100 0.009 0.000 0.921 89 T CB -0.400 68.527 68.868 0.098 0.000 1.053 89 T HN 0.160 nan 8.240 nan 0.000 0.533 90 L N 1.448 122.487 121.223 -0.306 0.000 2.307 90 L HA 0.695 5.035 4.340 0.001 0.000 0.282 90 L C -0.911 175.624 176.870 -0.558 0.000 1.051 90 L CA -1.101 53.598 54.840 -0.235 0.000 0.804 90 L CB 0.790 42.764 42.059 -0.140 0.000 1.197 90 L HN 0.268 nan 8.230 nan 0.000 0.431 91 W N 0.866 122.146 121.300 -0.033 0.000 3.083 91 W HA 0.545 5.205 4.660 0.000 0.000 0.333 91 W C -0.930 175.566 176.519 -0.038 0.000 1.217 91 W CA -0.504 56.800 57.345 -0.069 0.000 1.170 91 W CB 1.431 30.818 29.460 -0.122 0.000 1.437 91 W HN 0.268 nan 8.180 nan 0.000 0.557 92 Q N 1.914 121.826 119.800 0.186 0.000 2.325 92 Q HA 0.526 4.867 4.340 0.001 0.000 0.270 92 Q C -0.813 175.215 176.000 0.046 0.000 1.020 92 Q CA -0.740 55.153 55.803 0.151 0.000 0.785 92 Q CB 2.306 31.184 28.738 0.232 0.000 1.259 92 Q HN 0.372 nan 8.270 nan 0.000 0.452 93 I N 2.605 123.250 120.570 0.126 0.000 2.297 93 I HA 0.247 4.417 4.170 0.001 0.000 0.291 93 I C -0.519 175.766 176.117 0.280 0.000 1.033 93 I CA -0.599 60.762 61.300 0.101 0.000 1.253 93 I CB 0.345 38.395 38.000 0.084 0.000 1.396 93 I HN 0.371 nan 8.210 nan 0.000 0.476 94 W N 4.176 125.540 121.300 0.105 0.000 2.303 94 W HA 0.328 4.989 4.660 0.001 0.000 0.334 94 W C 1.511 178.089 176.519 0.098 0.000 1.197 94 W CA -1.045 56.358 57.345 0.098 0.000 1.262 94 W CB 0.446 29.968 29.460 0.103 0.000 1.153 94 W HN 0.607 nan 8.180 nan 0.000 0.596 95 G N 1.640 110.630 108.800 0.318 0.000 2.450 95 G HA2 -0.318 3.642 3.960 0.001 0.000 0.220 95 G HA3 -0.318 3.642 3.960 0.001 0.000 0.220 95 G C 0.890 175.918 174.900 0.213 0.000 1.130 95 G CA 1.081 46.308 45.100 0.211 0.000 0.760 95 G HN 0.542 nan 8.290 nan 0.000 0.557 96 N N -0.182 118.672 118.700 0.256 0.000 2.370 96 N HA 0.319 5.059 4.740 0.001 0.000 0.198 96 N C 1.381 177.024 175.510 0.223 0.000 1.156 96 N CA 0.691 53.876 53.050 0.226 0.000 0.839 96 N CB 0.187 38.800 38.487 0.210 0.000 0.989 96 N HN 0.414 nan 8.380 nan 0.000 0.468 97 G N -1.494 107.447 108.800 0.235 0.000 2.194 97 G HA2 -0.260 3.700 3.960 0.001 0.000 0.236 97 G HA3 -0.260 3.700 3.960 0.001 0.000 0.236 97 G C 0.004 175.015 174.900 0.184 0.000 0.987 97 G CA 0.217 45.429 45.100 0.188 0.000 0.635 97 G HN 0.406 nan 8.290 nan 0.000 0.520 98 T N 1.427 116.087 114.554 0.176 0.000 2.832 98 T HA 0.580 4.931 4.350 0.001 0.000 0.296 98 T C 0.451 175.041 174.700 -0.182 0.000 0.968 98 T CA 0.191 62.296 62.100 0.009 0.000 1.107 98 T CB 1.159 69.978 68.868 -0.082 0.000 0.916 98 T HN 0.286 nan 8.240 nan 0.000 0.517 99 I N 4.389 124.903 120.570 -0.093 0.000 2.330 99 I HA 0.467 4.637 4.170 0.001 0.000 0.289 99 I C -0.197 175.825 176.117 -0.158 0.000 1.001 99 I CA -0.593 60.602 61.300 -0.175 0.000 1.193 99 I CB 1.143 39.001 38.000 -0.236 0.000 1.345 99 I HN 0.495 nan 8.210 nan 0.000 0.461 100 I N 7.054 127.460 120.570 -0.274 0.000 2.493 100 I HA 0.314 4.484 4.170 0.001 0.000 0.298 100 I C -0.269 175.835 176.117 -0.022 0.000 0.998 100 I CA -0.549 60.637 61.300 -0.191 0.000 1.137 100 I CB 1.624 39.323 38.000 -0.502 0.000 1.310 100 I HN 0.580 nan 8.210 nan 0.000 0.445 101 N N 8.760 127.365 118.700 -0.158 0.000 2.500 101 N HA 0.261 5.001 4.740 0.001 0.000 0.236 101 N C -1.993 173.369 175.510 -0.246 0.000 1.022 101 N CA -1.779 50.971 53.050 -0.500 0.000 0.935 101 N CB 1.567 39.585 38.487 -0.781 0.000 1.147 101 N HN 0.419 nan 8.380 nan 0.000 0.512 102 P HA -0.189 nan 4.420 nan 0.000 0.215 102 P C 1.223 178.484 177.300 -0.065 0.000 1.157 102 P CA 1.074 64.133 63.100 -0.068 0.000 0.874 102 P CB 0.353 32.034 31.700 -0.032 0.000 0.790 103 R N 1.343 121.788 120.500 -0.092 0.000 2.091 103 R HA -0.108 4.233 4.340 0.001 0.000 0.238 103 R C 2.421 178.708 176.300 -0.022 0.000 1.136 103 R CA 2.546 58.607 56.100 -0.064 0.000 0.959 103 R CB -1.504 28.759 30.300 -0.061 0.000 0.856 103 R HN 0.308 nan 8.270 nan 0.000 0.437 104 S N -1.359 114.367 115.700 0.043 0.000 2.503 104 S HA 0.078 4.548 4.470 0.001 0.000 0.217 104 S C 0.548 175.159 174.600 0.018 0.000 0.999 104 S CA 0.395 58.653 58.200 0.096 0.000 0.914 104 S CB -0.129 63.155 63.200 0.140 0.000 0.782 104 S HN 0.512 nan 8.310 nan 0.000 0.520 105 N N -0.058 118.633 118.700 -0.015 0.000 2.747 105 N HA -0.104 4.637 4.740 0.001 0.000 0.249 105 N C -1.341 174.161 175.510 -0.014 0.000 1.107 105 N CA 0.539 53.587 53.050 -0.003 0.000 0.707 105 N CB -1.385 37.114 38.487 0.019 0.000 1.054 105 N HN 0.354 nan 8.380 nan 0.000 0.555 106 L N -0.285 120.915 121.223 -0.037 0.000 2.319 106 L HA 0.737 5.078 4.340 0.001 0.000 0.267 106 L C 0.098 176.949 176.870 -0.031 0.000 1.011 106 L CA -1.222 53.599 54.840 -0.031 0.000 0.818 106 L CB 1.736 43.782 42.059 -0.022 0.000 1.316 106 L HN 0.020 nan 8.230 nan 0.000 0.432 107 V N 0.301 120.209 119.914 -0.010 0.000 2.815 107 V HA 0.618 4.738 4.120 0.001 0.000 0.314 107 V C -0.395 175.766 176.094 0.112 0.000 1.064 107 V CA -1.194 61.120 62.300 0.023 0.000 0.952 107 V CB 1.845 33.622 31.823 -0.077 0.000 1.020 107 V HN 0.607 nan 8.190 nan 0.000 0.439 108 L N 3.630 124.938 121.223 0.143 0.000 2.499 108 L HA 0.668 5.009 4.340 0.001 0.000 0.273 108 L C 0.296 177.342 176.870 0.294 0.000 1.195 108 L CA 1.337 56.213 54.840 0.061 0.000 0.882 108 L CB 0.031 41.849 42.059 -0.401 0.000 1.133 108 L HN 1.314 nan 8.230 nan 0.000 0.483 109 A N 4.239 127.219 122.820 0.265 0.000 2.587 109 A HA 0.885 5.205 4.320 0.001 0.000 0.293 109 A C -1.131 176.630 177.584 0.294 0.000 1.087 109 A CA -0.211 52.011 52.037 0.309 0.000 0.692 109 A CB 1.487 20.568 19.000 0.135 0.000 1.291 109 A HN 1.139 nan 8.150 nan 0.000 0.407 110 A N 1.065 124.020 122.820 0.226 0.000 2.664 110 A HA 0.545 4.865 4.320 0.001 0.000 0.338 110 A C 1.120 178.745 177.584 0.067 0.000 1.280 110 A CA 0.315 52.453 52.037 0.168 0.000 0.809 110 A CB -0.469 18.635 19.000 0.174 0.000 1.114 110 A HN 2.015 nan 8.150 nan 0.000 0.479 111 S N 0.994 116.732 115.700 0.063 0.000 2.413 111 S HA -0.120 4.351 4.470 0.001 0.000 0.237 111 S C 0.954 175.565 174.600 0.019 0.000 1.044 111 S CA 1.956 60.176 58.200 0.034 0.000 1.024 111 S CB -0.297 62.924 63.200 0.036 0.000 0.829 111 S HN 0.604 nan 8.310 nan 0.000 0.475 112 S N -0.730 114.987 115.700 0.028 0.000 2.634 112 S HA 0.700 5.170 4.470 0.001 0.000 0.296 112 S C 0.717 175.327 174.600 0.016 0.000 1.104 112 S CA -0.446 57.764 58.200 0.016 0.000 0.920 112 S CB 1.831 65.043 63.200 0.021 0.000 1.111 112 S HN 0.424 nan 8.310 nan 0.000 0.493 113 G N 0.581 109.383 108.800 0.003 0.000 3.233 113 G HA2 0.263 4.223 3.960 0.001 0.000 0.234 113 G HA3 0.263 4.223 3.960 0.001 0.000 0.234 113 G C 0.374 175.277 174.900 0.006 0.000 1.137 113 G CA -0.257 44.842 45.100 -0.002 0.000 0.763 113 G HN 0.684 nan 8.290 nan 0.000 0.549 114 I N -1.091 119.487 120.570 0.013 0.000 2.532 114 I HA 0.520 4.690 4.170 0.001 0.000 0.292 114 I C 0.408 176.542 176.117 0.029 0.000 1.014 114 I CA -1.229 60.075 61.300 0.006 0.000 1.340 114 I CB 1.144 39.147 38.000 0.006 0.000 1.422 114 I HN 0.017 nan 8.210 nan 0.000 0.528 115 K N 4.222 124.612 120.400 -0.016 0.000 2.485 115 K HA 0.349 4.669 4.320 0.001 0.000 0.277 115 K C 0.769 177.483 176.600 0.189 0.000 0.990 115 K CA 0.330 56.622 56.287 0.007 0.000 0.994 115 K CB 0.471 32.761 32.500 -0.351 0.000 0.906 115 K HN 1.154 nan 8.250 nan 0.000 0.488 116 G N 1.522 110.574 108.800 0.420 0.000 2.213 116 G HA2 -0.255 3.706 3.960 0.001 0.000 0.236 116 G HA3 -0.255 3.706 3.960 0.001 0.000 0.236 116 G C 0.113 175.121 174.900 0.180 0.000 0.991 116 G CA 0.202 45.523 45.100 0.369 0.000 0.629 116 G HN 0.755 nan 8.290 nan 0.000 0.517 117 T N 2.572 117.216 114.554 0.151 0.000 2.908 117 T HA 0.421 4.772 4.350 0.001 0.000 0.301 117 T C 0.645 175.403 174.700 0.097 0.000 1.019 117 T CA 1.191 63.352 62.100 0.101 0.000 1.152 117 T CB 0.814 69.737 68.868 0.093 0.000 0.966 117 T HN 0.262 nan 8.240 nan 0.000 0.540 118 T N 5.550 120.141 114.554 0.061 0.000 2.780 118 T HA 0.285 4.635 4.350 0.001 0.000 0.294 118 T C 0.312 175.056 174.700 0.073 0.000 0.949 118 T CA -0.801 61.327 62.100 0.046 0.000 1.074 118 T CB 0.309 69.177 68.868 0.001 0.000 0.910 118 T HN 0.173 nan 8.240 nan 0.000 0.501 119 L N 4.484 125.751 121.223 0.072 0.000 2.461 119 L HA 0.363 4.704 4.340 0.001 0.000 0.272 119 L C 1.220 178.140 176.870 0.083 0.000 1.197 119 L CA 0.546 55.431 54.840 0.074 0.000 0.836 119 L CB 0.155 42.200 42.059 -0.022 0.000 1.105 119 L HN 0.898 nan 8.230 nan 0.000 0.477 120 T N -0.951 113.656 114.554 0.090 0.000 2.812 120 T HA 0.752 5.102 4.350 0.001 0.000 0.294 120 T C -0.497 174.253 174.700 0.083 0.000 1.159 120 T CA -0.839 61.314 62.100 0.089 0.000 1.008 120 T CB 1.424 70.341 68.868 0.081 0.000 1.289 120 T HN 0.417 nan 8.240 nan 0.000 0.514 121 V N -0.179 119.775 119.914 0.066 0.000 2.427 121 V HA 0.809 4.929 4.120 0.001 0.000 0.286 121 V C -0.712 175.402 176.094 0.034 0.000 1.034 121 V CA -0.648 61.689 62.300 0.063 0.000 0.893 121 V CB 0.980 32.821 31.823 0.029 0.000 0.982 121 V HN 0.953 nan 8.190 nan 0.000 0.452 122 Q N 1.683 121.501 119.800 0.030 0.000 2.605 122 Q HA 0.494 4.835 4.340 0.001 0.000 0.296 122 Q C -0.431 175.562 176.000 -0.011 0.000 1.056 122 Q CA -0.752 55.057 55.803 0.011 0.000 0.778 122 Q CB 1.973 30.719 28.738 0.013 0.000 1.497 122 Q HN 0.823 nan 8.270 nan 0.000 0.443 123 T N 1.631 116.173 114.554 -0.019 0.000 2.930 123 T HA 0.116 4.467 4.350 0.001 0.000 0.306 123 T C 0.259 174.911 174.700 -0.081 0.000 1.045 123 T CA -0.339 61.739 62.100 -0.035 0.000 1.134 123 T CB -0.006 68.848 68.868 -0.023 0.000 0.961 123 T HN 0.317 nan 8.240 nan 0.000 0.545 124 L N 4.422 125.574 121.223 -0.118 0.000 2.597 124 L HA 0.175 4.516 4.340 0.001 0.000 0.271 124 L C 0.533 177.178 176.870 -0.374 0.000 1.157 124 L CA 0.244 54.931 54.840 -0.255 0.000 0.928 124 L CB -0.229 41.689 42.059 -0.236 0.000 1.216 124 L HN 0.737 nan 8.230 nan 0.000 0.481 125 D N 2.187 122.346 120.400 -0.402 0.000 2.556 125 D HA 0.044 4.685 4.640 0.001 0.000 0.237 125 D C 0.123 176.330 176.300 -0.155 0.000 1.296 125 D CA -0.194 53.647 54.000 -0.265 0.000 0.807 125 D CB -0.690 40.061 40.800 -0.082 0.000 1.084 125 D HN 0.525 nan 8.370 nan 0.000 0.510 126 Y N 0.287 120.581 120.300 -0.009 0.000 3.721 126 Y HA -0.296 4.255 4.550 0.002 0.000 0.218 126 Y C 0.747 176.599 175.900 -0.079 0.000 1.188 126 Y CA 0.725 58.803 58.100 -0.036 0.000 1.607 126 Y CB -2.772 35.660 38.460 -0.047 0.000 1.496 126 Y HN 0.306 nan 8.280 nan 0.000 0.626 127 T N -3.425 111.124 114.554 -0.009 0.000 2.862 127 T HA 0.572 4.922 4.350 0.001 0.000 0.276 127 T C 1.219 175.865 174.700 -0.091 0.000 0.974 127 T CA -0.647 61.426 62.100 -0.045 0.000 0.966 127 T CB 1.289 70.128 68.868 -0.048 0.000 1.072 127 T HN 0.222 nan 8.240 nan 0.000 0.538 128 L N 0.512 121.672 121.223 -0.104 0.000 2.046 128 L HA 0.063 4.403 4.340 0.001 0.000 0.208 128 L C 2.990 179.718 176.870 -0.236 0.000 1.077 128 L CA 1.617 56.370 54.840 -0.144 0.000 0.747 128 L CB -1.128 40.865 42.059 -0.110 0.000 0.896 128 L HN 1.017 nan 8.230 nan 0.000 0.432 129 G N -0.972 107.715 108.800 -0.189 0.000 2.501 129 G HA2 -0.235 3.725 3.960 0.001 0.000 0.220 129 G HA3 -0.235 3.725 3.960 0.001 0.000 0.220 129 G C 1.381 176.107 174.900 -0.290 0.000 1.114 129 G CA 0.288 45.257 45.100 -0.220 0.000 0.757 129 G HN 0.441 nan 8.290 nan 0.000 0.559 130 Q N -0.404 119.246 119.800 -0.250 0.000 2.219 130 Q HA 0.236 4.576 4.340 0.001 0.000 0.209 130 Q C 0.890 176.690 176.000 -0.334 0.000 0.854 130 Q CA -0.322 55.372 55.803 -0.181 0.000 0.960 130 Q CB 1.127 29.818 28.738 -0.078 0.000 1.116 130 Q HN 0.306 nan 8.270 nan 0.000 0.500 131 G N 0.138 108.607 108.800 -0.552 0.000 2.335 131 G HA2 0.428 4.389 3.960 0.001 0.000 0.316 131 G HA3 0.428 4.389 3.960 0.001 0.000 0.316 131 G C -1.477 172.980 174.900 -0.738 0.000 1.129 131 G CA -0.366 44.480 45.100 -0.424 0.000 0.899 131 G HN 0.084 nan 8.290 nan 0.000 0.448 132 W N 0.976 122.273 121.300 -0.006 0.000 2.902 132 W HA 0.673 5.333 4.660 0.001 0.000 0.346 132 W C -0.812 175.710 176.519 0.005 0.000 1.139 132 W CA -1.053 56.277 57.345 -0.025 0.000 1.139 132 W CB 2.471 31.875 29.460 -0.093 0.000 1.439 132 W HN 0.437 nan 8.180 nan 0.000 0.558 133 L N 2.327 123.696 121.223 0.244 0.000 2.541 133 L HA 0.760 5.100 4.340 0.001 0.000 0.266 133 L C -0.787 176.163 176.870 0.134 0.000 0.966 133 L CA -0.759 54.174 54.840 0.155 0.000 0.871 133 L CB 0.975 43.100 42.059 0.111 0.000 1.232 133 L HN 0.517 nan 8.230 nan 0.000 0.408 134 A N 3.514 126.399 122.820 0.109 0.000 2.347 134 A HA 0.846 5.166 4.320 0.001 0.000 0.287 134 A C 0.416 178.049 177.584 0.083 0.000 1.199 134 A CA 0.576 52.664 52.037 0.085 0.000 0.851 134 A CB -0.278 18.759 19.000 0.062 0.000 1.118 134 A HN 1.442 nan 8.150 nan 0.000 0.525 135 G N 1.588 110.439 108.800 0.085 0.000 2.384 135 G HA2 0.276 4.236 3.960 0.001 0.000 0.300 135 G HA3 0.276 4.236 3.960 0.001 0.000 0.300 135 G C -0.154 174.789 174.900 0.071 0.000 1.582 135 G CA -0.713 44.430 45.100 0.071 0.000 0.875 135 G HN 0.382 nan 8.290 nan 0.000 0.628 136 N N -0.042 118.694 118.700 0.060 0.000 2.459 136 N HA -0.021 4.719 4.740 0.001 0.000 0.181 136 N C 0.307 175.842 175.510 0.041 0.000 1.046 136 N CA 0.557 53.640 53.050 0.054 0.000 0.904 136 N CB 0.304 38.817 38.487 0.044 0.000 0.964 136 N HN 0.541 nan 8.380 nan 0.000 0.444 137 D N 0.482 120.901 120.400 0.032 0.000 2.483 137 D HA 0.031 4.672 4.640 0.001 0.000 0.220 137 D C 1.039 177.342 176.300 0.005 0.000 1.173 137 D CA -0.011 53.998 54.000 0.015 0.000 0.964 137 D CB 0.301 41.106 40.800 0.008 0.000 1.046 137 D HN 0.210 nan 8.370 nan 0.000 0.517 138 T N 0.161 114.718 114.554 0.006 0.000 3.072 138 T HA 0.105 4.455 4.350 0.001 0.000 0.266 138 T C 0.947 175.608 174.700 -0.065 0.000 1.127 138 T CA 0.074 62.169 62.100 -0.008 0.000 1.107 138 T CB 0.095 68.971 68.868 0.013 0.000 0.910 138 T HN 0.286 nan 8.240 nan 0.000 0.513 139 A N 2.829 125.609 122.820 -0.067 0.000 2.388 139 A HA 0.595 4.915 4.320 0.001 0.000 0.257 139 A C -2.238 175.256 177.584 -0.149 0.000 1.095 139 A CA -1.585 50.387 52.037 -0.108 0.000 0.791 139 A CB -0.064 18.897 19.000 -0.065 0.000 1.029 139 A HN 0.304 nan 8.150 nan 0.000 0.489 140 P HA 0.159 nan 4.420 nan 0.000 0.269 140 P C -0.579 176.665 177.300 -0.092 0.000 1.215 140 P CA -0.155 62.789 63.100 -0.261 0.000 0.780 140 P CB 0.396 31.842 31.700 -0.422 0.000 0.898 141 R N 2.575 123.051 120.500 -0.041 0.000 2.216 141 R HA 0.189 4.530 4.340 0.001 0.000 0.332 141 R C 0.112 176.425 176.300 0.021 0.000 1.056 141 R CA -0.156 55.935 56.100 -0.016 0.000 0.901 141 R CB 0.051 30.333 30.300 -0.030 0.000 1.039 141 R HN 0.471 nan 8.270 nan 0.000 0.456 142 E N 3.211 123.424 120.200 0.021 0.000 2.194 142 E HA 0.225 4.575 4.350 0.001 0.000 0.284 142 E C 0.396 177.022 176.600 0.044 0.000 1.035 142 E CA -0.365 56.060 56.400 0.043 0.000 0.836 142 E CB 1.345 31.058 29.700 0.020 0.000 1.070 142 E HN 0.388 nan 8.360 nan 0.000 0.401 143 V N 0.008 119.969 119.914 0.080 0.000 3.160 143 V HA 0.677 4.797 4.120 0.001 0.000 0.310 143 V C -0.190 175.972 176.094 0.115 0.000 1.181 143 V CA -0.868 61.474 62.300 0.070 0.000 1.047 143 V CB 2.230 34.070 31.823 0.028 0.000 1.068 143 V HN 0.451 nan 8.190 nan 0.000 0.441 144 T N 2.793 117.376 114.554 0.048 0.000 2.797 144 T HA 0.656 5.007 4.350 0.001 0.000 0.279 144 T C -0.270 174.353 174.700 -0.127 0.000 0.991 144 T CA -0.098 61.980 62.100 -0.035 0.000 0.979 144 T CB 0.911 69.654 68.868 -0.208 0.000 0.943 144 T HN 0.633 nan 8.240 nan 0.000 0.444 145 I N 4.026 124.559 120.570 -0.061 0.000 2.306 145 I HA 0.275 4.446 4.170 0.001 0.000 0.288 145 I C -0.553 175.554 176.117 -0.015 0.000 1.036 145 I CA -0.770 60.510 61.300 -0.034 0.000 1.221 145 I CB 0.339 38.262 38.000 -0.128 0.000 1.385 145 I HN 0.604 nan 8.210 nan 0.000 0.472 146 Y N 4.625 125.065 120.300 0.233 0.000 2.377 146 Y HA 0.426 4.976 4.550 -0.000 0.000 0.330 146 Y C 1.132 177.167 175.900 0.225 0.000 1.108 146 Y CA 0.021 58.238 58.100 0.196 0.000 1.308 146 Y CB 1.202 39.733 38.460 0.119 0.000 1.216 146 Y HN 0.623 nan 8.280 nan 0.000 0.518 147 G N 2.120 111.085 108.800 0.274 0.000 3.217 147 G HA2 0.294 4.254 3.960 0.001 0.000 0.213 147 G HA3 0.294 4.254 3.960 0.001 0.000 0.213 147 G C -1.411 173.423 174.900 -0.110 0.000 1.294 147 G CA -0.940 44.102 45.100 -0.097 0.000 0.987 147 G HN 0.490 nan 8.290 nan 0.000 0.584 148 F N 1.724 121.409 119.950 -0.442 0.000 2.612 148 F HA 0.195 4.721 4.527 -0.001 0.000 0.389 148 F C 1.553 177.278 175.800 -0.125 0.000 1.055 148 F CA 0.407 58.239 58.000 -0.281 0.000 1.232 148 F CB 0.092 38.909 39.000 -0.305 0.000 1.044 148 F HN 0.562 nan 8.300 nan 0.000 0.560 149 R N 4.307 124.481 120.500 -0.544 0.000 3.423 149 R HA -0.264 4.076 4.340 0.001 0.000 0.271 149 R C 0.039 176.224 176.300 -0.192 0.000 1.093 149 R CA 0.848 56.658 56.100 -0.484 0.000 0.730 149 R CB -2.149 27.733 30.300 -0.697 0.000 1.190 149 R HN 0.970 nan 8.270 nan 0.000 0.437 150 D N -0.358 119.985 120.400 -0.094 0.000 2.792 150 D HA -0.223 4.417 4.640 0.001 0.000 0.231 150 D C 0.190 176.567 176.300 0.128 0.000 1.160 150 D CA 1.518 55.529 54.000 0.019 0.000 0.697 150 D CB -0.372 40.401 40.800 -0.044 0.000 1.070 150 D HN 0.395 nan 8.370 nan 0.000 0.426 151 L N -0.490 120.797 121.223 0.107 0.000 2.454 151 L HA 0.347 4.687 4.340 0.001 0.000 0.256 151 L C 0.827 177.827 176.870 0.217 0.000 1.136 151 L CA -0.504 54.425 54.840 0.149 0.000 0.804 151 L CB 1.388 43.521 42.059 0.122 0.000 1.181 151 L HN 0.033 nan 8.230 nan 0.000 0.469 152 c N 1.344 120.059 118.600 0.192 0.000 2.456 152 c HA 0.417 4.987 4.570 0.001 0.000 0.325 152 c C 0.372 174.593 174.090 0.219 0.000 1.217 152 c CA -0.863 55.559 56.329 0.155 0.000 1.687 152 c CB 1.434 43.988 42.510 0.074 0.000 2.270 152 c HN 0.718 nan 8.230 nan 0.000 0.499 153 M N 3.435 123.176 119.600 0.235 0.000 2.251 153 M HA 0.181 4.661 4.480 0.001 0.000 0.346 153 M C 0.014 176.573 176.300 0.431 0.000 1.499 153 M CA 0.746 56.191 55.300 0.241 0.000 1.128 153 M CB -0.016 32.522 32.600 -0.103 0.000 1.809 153 M HN 0.815 nan 8.290 nan 0.000 0.464 154 E N 3.467 123.835 120.200 0.278 0.000 2.212 154 E HA 0.428 4.778 4.350 0.001 0.000 0.268 154 E C -1.254 175.337 176.600 -0.014 0.000 0.902 154 E CA -0.787 55.682 56.400 0.116 0.000 0.779 154 E CB 1.460 31.132 29.700 -0.046 0.000 1.172 154 E HN 0.682 nan 8.360 nan 0.000 0.409 155 S N 2.950 118.553 115.700 -0.163 0.000 2.422 155 S HA 0.363 4.833 4.470 0.001 0.000 0.308 155 S C -0.637 173.759 174.600 -0.340 0.000 1.097 155 S CA -0.904 57.155 58.200 -0.236 0.000 1.099 155 S CB 0.361 63.333 63.200 -0.381 0.000 0.976 155 S HN 0.538 nan 8.310 nan 0.000 0.471 156 N N 2.649 121.083 118.700 -0.444 0.000 3.228 156 N HA 0.453 5.193 4.740 0.001 0.000 0.289 156 N C 0.391 175.754 175.510 -0.244 0.000 1.419 156 N CA -0.456 52.339 53.050 -0.425 0.000 1.088 156 N CB 0.645 38.662 38.487 -0.783 0.000 1.357 156 N HN 1.015 nan 8.380 nan 0.000 0.504 157 G N 0.565 109.257 108.800 -0.179 0.000 2.528 157 G HA2 -0.009 3.951 3.960 0.001 0.000 0.231 157 G HA3 -0.009 3.951 3.960 0.001 0.000 0.231 157 G C 1.169 176.030 174.900 -0.065 0.000 0.143 157 G CA 0.461 45.495 45.100 -0.109 0.000 1.122 157 G HN 0.892 nan 8.290 nan 0.000 0.525 158 G N 0.769 109.544 108.800 -0.042 0.000 2.454 158 G HA2 -0.119 3.841 3.960 0.001 0.000 0.225 158 G HA3 -0.119 3.841 3.960 0.001 0.000 0.225 158 G C 0.793 175.705 174.900 0.019 0.000 1.138 158 G CA 0.957 46.055 45.100 -0.004 0.000 0.667 158 G HN 2.021 nan 8.290 nan 0.000 0.512 159 S N -0.818 114.881 115.700 -0.001 0.000 2.568 159 S HA 0.743 5.213 4.470 0.001 0.000 0.302 159 S C -0.757 173.816 174.600 -0.046 0.000 1.082 159 S CA 0.199 58.431 58.200 0.053 0.000 1.009 159 S CB 1.934 65.245 63.200 0.186 0.000 1.069 159 S HN 1.463 nan 8.310 nan 0.000 0.500 160 V N 5.510 125.463 119.914 0.065 0.000 2.686 160 V HA 0.941 5.061 4.120 0.001 0.000 0.306 160 V C -1.835 174.387 176.094 0.213 0.000 1.065 160 V CA -0.433 61.884 62.300 0.029 0.000 0.894 160 V CB 1.288 33.163 31.823 0.087 0.000 1.004 160 V HN 1.007 nan 8.190 nan 0.000 0.424 161 W N 4.201 125.564 121.300 0.105 0.000 3.003 161 W HA 0.778 5.439 4.660 0.002 0.000 0.362 161 W C -1.979 174.623 176.519 0.138 0.000 1.213 161 W CA -1.310 56.095 57.345 0.099 0.000 1.157 161 W CB 1.172 30.680 29.460 0.079 0.000 1.493 161 W HN 0.430 nan 8.180 nan 0.000 0.589 162 V N 2.104 122.344 119.914 0.543 0.000 2.350 162 V HA 0.395 4.515 4.120 0.001 0.000 0.276 162 V C -0.515 175.822 176.094 0.405 0.000 1.028 162 V CA 0.002 62.544 62.300 0.404 0.000 0.860 162 V CB 0.742 32.777 31.823 0.353 0.000 0.990 162 V HN 0.656 nan 8.190 nan 0.000 0.453 163 E N 2.674 123.071 120.200 0.328 0.000 2.450 163 E HA 0.518 4.869 4.350 0.001 0.000 0.248 163 E C -0.517 176.189 176.600 0.177 0.000 0.930 163 E CA -0.673 55.889 56.400 0.269 0.000 0.854 163 E CB 1.641 31.492 29.700 0.251 0.000 1.355 163 E HN 0.600 nan 8.360 nan 0.000 0.402 164 T N 0.827 115.465 114.554 0.139 0.000 2.794 164 T HA 0.127 4.477 4.350 0.001 0.000 0.296 164 T C -0.432 174.331 174.700 0.105 0.000 0.949 164 T CA -0.418 61.746 62.100 0.106 0.000 1.101 164 T CB -0.189 68.727 68.868 0.080 0.000 0.905 164 T HN 0.411 nan 8.240 nan 0.000 0.516 165 c N 4.684 123.356 118.600 0.121 0.000 2.592 165 c HA 0.206 4.776 4.570 0.001 0.000 0.408 165 c C 0.794 174.940 174.090 0.093 0.000 1.436 165 c CA -0.859 55.545 56.329 0.125 0.000 1.595 165 c CB -1.605 41.035 42.510 0.216 0.000 2.487 165 c HN 0.587 nan 8.230 nan 0.000 0.610 166 V N 5.036 124.990 119.914 0.067 0.000 2.378 166 V HA 0.266 4.386 4.120 0.001 0.000 0.288 166 V C 0.492 176.611 176.094 0.042 0.000 1.016 166 V CA -0.065 62.263 62.300 0.048 0.000 0.840 166 V CB 1.695 33.537 31.823 0.031 0.000 0.994 166 V HN 0.971 nan 8.190 nan 0.000 0.431 167 S N 3.926 119.655 115.700 0.049 0.000 2.558 167 S HA 0.090 4.561 4.470 0.001 0.000 0.291 167 S C 1.197 175.811 174.600 0.024 0.000 1.306 167 S CA 0.784 59.012 58.200 0.047 0.000 1.056 167 S CB 0.153 63.381 63.200 0.048 0.000 0.836 167 S HN 1.236 nan 8.310 nan 0.000 0.504 168 S N 1.065 116.776 115.700 0.018 0.000 3.146 168 S HA -0.244 4.226 4.470 0.001 0.000 0.285 168 S C 0.174 174.763 174.600 -0.018 0.000 1.293 168 S CA 1.388 59.588 58.200 0.000 0.000 1.137 168 S CB -1.595 61.606 63.200 0.002 0.000 1.357 168 S HN 0.931 nan 8.310 nan 0.000 0.678 169 Q N 1.089 120.876 119.800 -0.021 0.000 2.293 169 Q HA 0.190 4.530 4.340 0.001 0.000 0.263 169 Q C 1.043 176.996 176.000 -0.077 0.000 1.002 169 Q CA -0.446 55.332 55.803 -0.041 0.000 0.910 169 Q CB 0.468 29.188 28.738 -0.032 0.000 1.185 169 Q HN 0.043 nan 8.270 nan 0.000 0.401 170 K N 2.112 122.456 120.400 -0.093 0.000 2.211 170 K HA -0.111 4.209 4.320 0.001 0.000 0.203 170 K C 0.976 177.447 176.600 -0.215 0.000 1.050 170 K CA 0.788 56.994 56.287 -0.135 0.000 0.945 170 K CB -0.052 32.378 32.500 -0.117 0.000 0.732 170 K HN 0.684 nan 8.250 nan 0.000 0.451 171 N N 0.851 119.427 118.700 -0.206 0.000 2.421 171 N HA -0.085 4.655 4.740 0.001 0.000 0.201 171 N C 0.348 175.661 175.510 -0.328 0.000 1.198 171 N CA 0.321 53.195 53.050 -0.292 0.000 0.838 171 N CB 0.178 38.525 38.487 -0.233 0.000 1.011 171 N HN 0.238 nan 8.380 nan 0.000 0.463 172 Q N -0.580 119.060 119.800 -0.266 0.000 2.112 172 Q HA 0.259 4.599 4.340 0.001 0.000 0.222 172 Q C -0.602 175.298 176.000 -0.167 0.000 0.798 172 Q CA -0.402 55.320 55.803 -0.135 0.000 1.060 172 Q CB 1.056 29.778 28.738 -0.026 0.000 1.184 172 Q HN 0.044 nan 8.270 nan 0.000 0.475 173 R N 0.179 120.443 120.500 -0.393 0.000 2.445 173 R HA 0.427 4.767 4.340 0.001 0.000 0.308 173 R C -1.871 174.114 176.300 -0.525 0.000 0.961 173 R CA 0.005 55.945 56.100 -0.266 0.000 0.862 173 R CB 0.672 30.863 30.300 -0.182 0.000 1.144 173 R HN -0.025 nan 8.270 nan 0.000 0.447 174 W N 2.421 123.695 121.300 -0.042 0.000 2.785 174 W HA 0.658 5.319 4.660 0.001 0.000 0.333 174 W C -0.604 175.923 176.519 0.013 0.000 1.062 174 W CA -0.934 56.398 57.345 -0.023 0.000 1.233 174 W CB 1.884 31.323 29.460 -0.034 0.000 1.413 174 W HN 0.638 nan 8.180 nan 0.000 0.489 175 A N 4.017 127.007 122.820 0.285 0.000 2.252 175 A HA 0.680 5.000 4.320 0.001 0.000 0.309 175 A C -0.823 176.969 177.584 0.346 0.000 1.285 175 A CA -0.633 51.562 52.037 0.262 0.000 0.900 175 A CB 0.150 19.328 19.000 0.296 0.000 1.157 175 A HN 0.724 nan 8.150 nan 0.000 0.536 176 L N 3.883 125.248 121.223 0.237 0.000 2.312 176 L HA 0.229 4.569 4.340 0.001 0.000 0.287 176 L C -0.653 176.359 176.870 0.237 0.000 1.091 176 L CA -0.443 54.535 54.840 0.230 0.000 0.846 176 L CB -0.278 41.829 42.059 0.080 0.000 1.219 176 L HN 0.627 nan 8.230 nan 0.000 0.439 177 Y N 1.252 121.603 120.300 0.085 0.000 2.314 177 Y HA 0.130 4.680 4.550 0.001 0.000 0.334 177 Y C 1.517 177.448 175.900 0.052 0.000 1.266 177 Y CA 0.201 58.335 58.100 0.057 0.000 1.391 177 Y CB 1.095 39.581 38.460 0.043 0.000 1.306 177 Y HN 0.587 nan 8.280 nan 0.000 0.558 178 G N 0.671 109.523 108.800 0.086 0.000 2.422 178 G HA2 -0.266 3.695 3.960 0.001 0.000 0.218 178 G HA3 -0.266 3.695 3.960 0.001 0.000 0.218 178 G C 0.916 175.854 174.900 0.063 0.000 1.146 178 G CA 0.958 46.098 45.100 0.067 0.000 0.769 178 G HN 0.774 nan 8.290 nan 0.000 0.547 179 D N -0.279 120.153 120.400 0.052 0.000 2.392 179 D HA 0.199 4.839 4.640 0.001 0.000 0.228 179 D C 1.734 178.044 176.300 0.016 0.000 1.003 179 D CA 0.798 54.767 54.000 -0.052 0.000 0.917 179 D CB -0.724 40.015 40.800 -0.102 0.000 0.890 179 D HN 0.535 nan 8.370 nan 0.000 0.532 180 G N -0.306 108.562 108.800 0.113 0.000 2.157 180 G HA2 -0.279 3.682 3.960 0.001 0.000 0.248 180 G HA3 -0.279 3.682 3.960 0.001 0.000 0.248 180 G C 0.350 175.381 174.900 0.217 0.000 0.979 180 G CA 0.416 45.613 45.100 0.161 0.000 0.650 180 G HN 0.856 nan 8.290 nan 0.000 0.529 181 S N -0.516 115.304 115.700 0.199 0.000 2.632 181 S HA 0.780 5.250 4.470 0.001 0.000 0.271 181 S C 0.044 174.788 174.600 0.239 0.000 1.260 181 S CA -0.762 57.566 58.200 0.214 0.000 1.010 181 S CB 2.089 65.325 63.200 0.059 0.000 0.965 181 S HN 0.578 nan 8.310 nan 0.000 0.534 182 I N 2.094 122.785 120.570 0.201 0.000 2.382 182 I HA 0.410 4.580 4.170 0.001 0.000 0.285 182 I C 0.059 176.271 176.117 0.158 0.000 1.007 182 I CA -0.550 60.834 61.300 0.140 0.000 1.142 182 I CB 1.184 39.117 38.000 -0.111 0.000 1.289 182 I HN 0.582 nan 8.210 nan 0.000 0.453 183 R N 6.143 126.767 120.500 0.207 0.000 2.711 183 R HA 0.532 4.873 4.340 0.001 0.000 0.284 183 R C -2.757 173.690 176.300 0.245 0.000 0.968 183 R CA -2.115 54.075 56.100 0.149 0.000 0.924 183 R CB 1.218 31.447 30.300 -0.120 0.000 1.162 183 R HN 0.182 nan 8.270 nan 0.000 0.465 184 P HA -0.020 nan 4.420 nan 0.000 0.271 184 P C 0.127 177.286 177.300 -0.234 0.000 1.226 184 P CA -0.027 62.851 63.100 -0.370 0.000 0.765 184 P CB 0.747 32.228 31.700 -0.365 0.000 0.835 185 K N 3.558 123.787 120.400 -0.284 0.000 2.089 185 K HA -0.279 4.042 4.320 0.001 0.000 0.210 185 K C 1.402 177.930 176.600 -0.120 0.000 1.048 185 K CA 1.838 58.040 56.287 -0.141 0.000 0.926 185 K CB -0.014 32.395 32.500 -0.152 0.000 0.714 185 K HN 0.455 nan 8.250 nan 0.000 0.448 186 Q N -0.205 119.490 119.800 -0.175 0.000 2.172 186 Q HA -0.088 4.253 4.340 0.001 0.000 0.200 186 Q C -0.278 175.663 176.000 -0.098 0.000 0.964 186 Q CA 1.223 56.949 55.803 -0.130 0.000 0.855 186 Q CB 0.070 28.718 28.738 -0.151 0.000 0.918 186 Q HN 0.502 nan 8.270 nan 0.000 0.444 187 N N 0.238 118.874 118.700 -0.107 0.000 2.664 187 N HA 0.166 4.907 4.740 0.001 0.000 0.257 187 N C -0.915 174.552 175.510 -0.071 0.000 1.108 187 N CA -0.166 52.838 53.050 -0.078 0.000 0.822 187 N CB 1.093 39.533 38.487 -0.079 0.000 1.199 187 N HN -0.028 nan 8.380 nan 0.000 0.529 188 Q N 0.675 120.448 119.800 -0.045 0.000 2.387 188 Q HA -0.043 4.297 4.340 0.001 0.000 0.211 188 Q C -0.081 175.843 176.000 -0.126 0.000 0.952 188 Q CA 0.444 56.214 55.803 -0.055 0.000 0.957 188 Q CB -0.056 28.729 28.738 0.078 0.000 1.002 188 Q HN 0.665 nan 8.270 nan 0.000 0.502 189 D N -1.519 118.825 120.400 -0.093 0.000 2.501 189 D HA 0.032 4.672 4.640 0.001 0.000 0.224 189 D C 0.093 176.344 176.300 -0.081 0.000 1.202 189 D CA -0.081 53.863 54.000 -0.092 0.000 0.829 189 D CB 0.435 41.200 40.800 -0.057 0.000 1.023 189 D HN -0.101 nan 8.370 nan 0.000 0.499 190 Q N -0.166 119.587 119.800 -0.079 0.000 2.351 190 Q HA 0.572 4.912 4.340 0.001 0.000 0.273 190 Q C -0.888 175.090 176.000 -0.036 0.000 1.077 190 Q CA -0.467 55.309 55.803 -0.045 0.000 0.843 190 Q CB 2.559 31.277 28.738 -0.034 0.000 1.367 190 Q HN 0.132 nan 8.270 nan 0.000 0.449 191 c N 1.025 119.629 118.600 0.008 0.000 2.880 191 c HA 0.458 5.029 4.570 0.001 0.000 0.320 191 c C -0.183 173.962 174.090 0.091 0.000 1.176 191 c CA -0.780 55.575 56.329 0.044 0.000 1.390 191 c CB 1.322 43.849 42.510 0.028 0.000 1.846 191 c HN 0.730 nan 8.230 nan 0.000 0.478 192 L N 2.924 124.205 121.223 0.096 0.000 2.455 192 L HA 0.397 4.737 4.340 0.001 0.000 0.272 192 L C 0.303 177.309 176.870 0.228 0.000 1.174 192 L CA 1.066 55.923 54.840 0.029 0.000 0.869 192 L CB 0.517 42.398 42.059 -0.297 0.000 1.130 192 L HN 0.761 nan 8.230 nan 0.000 0.474 193 T N 0.964 115.643 114.554 0.208 0.000 2.923 193 T HA 0.320 4.670 4.350 0.001 0.000 0.311 193 T C -0.694 174.155 174.700 0.248 0.000 1.183 193 T CA -0.606 61.658 62.100 0.272 0.000 1.020 193 T CB 1.560 70.507 68.868 0.131 0.000 1.165 193 T HN 0.727 nan 8.240 nan 0.000 0.482 194 C N 0.966 120.411 119.300 0.243 0.000 2.301 194 C HA 0.764 5.225 4.460 0.001 0.000 0.313 194 C C 1.805 176.832 174.990 0.062 0.000 1.121 194 C CA -0.735 58.378 59.018 0.159 0.000 1.507 194 C CB -0.755 27.100 27.740 0.191 0.000 1.975 194 C HN 1.119 nan 8.230 nan 0.000 0.425 195 G N 2.698 111.531 108.800 0.055 0.000 2.653 195 G HA2 0.094 4.055 3.960 0.001 0.000 0.212 195 G HA3 0.094 4.055 3.960 0.001 0.000 0.212 195 G C 0.672 175.580 174.900 0.013 0.000 1.138 195 G CA 0.250 45.366 45.100 0.027 0.000 0.782 195 G HN 0.839 nan 8.290 nan 0.000 0.535 196 R N -1.571 118.936 120.500 0.012 0.000 2.781 196 R HA 0.305 4.645 4.340 0.001 0.000 0.269 196 R C -1.000 175.295 176.300 -0.009 0.000 1.025 196 R CA -0.827 55.274 56.100 0.001 0.000 0.914 196 R CB 0.964 31.270 30.300 0.009 0.000 1.236 196 R HN -0.070 nan 8.270 nan 0.000 0.465 197 D N 0.371 120.759 120.400 -0.021 0.000 2.440 197 D HA 0.053 4.693 4.640 0.001 0.000 0.216 197 D C -0.281 176.001 176.300 -0.030 0.000 1.150 197 D CA 0.304 54.282 54.000 -0.036 0.000 0.832 197 D CB 0.750 41.517 40.800 -0.055 0.000 0.992 197 D HN 0.419 nan 8.370 nan 0.000 0.502 198 S N 0.022 115.713 115.700 -0.015 0.000 2.585 198 S HA 0.374 4.845 4.470 0.001 0.000 0.277 198 S C 0.567 175.162 174.600 -0.009 0.000 1.241 198 S CA -0.821 57.368 58.200 -0.018 0.000 1.041 198 S CB 2.246 65.440 63.200 -0.011 0.000 0.987 198 S HN -0.129 nan 8.310 nan 0.000 0.512 199 V N 2.997 122.889 119.914 -0.038 0.000 2.843 199 V HA -0.001 4.120 4.120 0.001 0.000 0.305 199 V C 0.849 176.974 176.094 0.052 0.000 1.120 199 V CA 0.979 63.252 62.300 -0.045 0.000 1.254 199 V CB -0.178 31.547 31.823 -0.164 0.000 0.901 199 V HN 1.284 nan 8.190 nan 0.000 0.503 200 S N 1.527 117.321 115.700 0.157 0.000 3.586 200 S HA -0.162 4.308 4.470 0.001 0.000 0.309 200 S C 0.408 175.071 174.600 0.105 0.000 1.195 200 S CA 0.988 59.296 58.200 0.180 0.000 0.895 200 S CB -1.697 61.606 63.200 0.173 0.000 0.983 200 S HN 0.971 nan 8.310 nan 0.000 0.563 201 T N 2.150 116.759 114.554 0.091 0.000 2.884 201 T HA 0.398 4.748 4.350 0.001 0.000 0.298 201 T C 0.688 175.437 174.700 0.081 0.000 0.998 201 T CA -0.290 61.853 62.100 0.073 0.000 1.124 201 T CB 1.107 70.013 68.868 0.063 0.000 0.931 201 T HN 0.173 nan 8.240 nan 0.000 0.531 202 V N 5.129 125.086 119.914 0.071 0.000 2.508 202 V HA 0.196 4.316 4.120 0.001 0.000 0.281 202 V C 0.671 176.812 176.094 0.078 0.000 1.041 202 V CA -0.385 61.958 62.300 0.073 0.000 1.016 202 V CB 0.335 32.200 31.823 0.069 0.000 0.984 202 V HN 0.729 nan 8.190 nan 0.000 0.478 203 I N 6.897 127.509 120.570 0.070 0.000 2.529 203 I HA 0.250 4.420 4.170 0.001 0.000 0.284 203 I C 0.445 176.597 176.117 0.059 0.000 1.082 203 I CA 0.128 61.462 61.300 0.057 0.000 1.406 203 I CB 0.574 38.555 38.000 -0.032 0.000 1.405 203 I HN 0.844 nan 8.210 nan 0.000 0.548 204 N N 7.110 125.849 118.700 0.065 0.000 3.038 204 N HA 0.529 5.269 4.740 0.001 0.000 0.307 204 N C -1.132 174.413 175.510 0.060 0.000 1.441 204 N CA -0.734 52.356 53.050 0.067 0.000 0.772 204 N CB 1.972 40.501 38.487 0.070 0.000 1.651 204 N HN 0.358 nan 8.380 nan 0.000 0.593 205 I N 1.122 121.725 120.570 0.055 0.000 2.382 205 I HA 0.323 4.493 4.170 0.001 0.000 0.285 205 I C -0.042 176.096 176.117 0.034 0.000 1.007 205 I CA -0.860 60.471 61.300 0.052 0.000 1.142 205 I CB 1.438 39.468 38.000 0.050 0.000 1.289 205 I HN 0.442 nan 8.210 nan 0.000 0.453 206 V N 2.005 121.939 119.914 0.034 0.000 3.164 206 V HA 0.587 4.707 4.120 0.001 0.000 0.313 206 V C 0.193 176.291 176.094 0.006 0.000 1.188 206 V CA -0.905 61.406 62.300 0.018 0.000 1.058 206 V CB 1.627 33.463 31.823 0.021 0.000 1.110 206 V HN 0.626 nan 8.190 nan 0.000 0.453 207 S N -0.774 114.923 115.700 -0.005 0.000 2.572 207 S HA 0.066 4.537 4.470 0.001 0.000 0.279 207 S C 0.951 175.537 174.600 -0.024 0.000 1.341 207 S CA 0.132 58.320 58.200 -0.019 0.000 1.043 207 S CB 0.370 63.558 63.200 -0.019 0.000 0.887 207 S HN 0.893 nan 8.310 nan 0.000 0.516 208 c N 3.462 122.036 118.600 -0.045 0.000 2.539 208 c HA 0.080 4.650 4.570 0.001 0.000 0.268 208 c C 2.712 176.773 174.090 -0.048 0.000 1.395 208 c CA 0.218 56.513 56.329 -0.056 0.000 1.757 208 c CB -1.903 40.545 42.510 -0.103 0.000 1.851 208 c HN 0.959 nan 8.230 nan 0.000 0.545 209 S N 2.310 117.986 115.700 -0.039 0.000 2.422 209 S HA -0.353 4.118 4.470 0.001 0.000 0.248 209 S C 2.260 176.842 174.600 -0.029 0.000 1.069 209 S CA 2.224 60.406 58.200 -0.031 0.000 1.214 209 S CB -0.839 62.348 63.200 -0.023 0.000 1.122 209 S HN 0.785 nan 8.310 nan 0.000 0.432 210 A N 0.697 123.503 122.820 -0.024 0.000 1.986 210 A HA 0.188 4.508 4.320 0.001 0.000 0.220 210 A C 1.899 179.464 177.584 -0.031 0.000 1.171 210 A CA 1.633 53.656 52.037 -0.023 0.000 0.640 210 A CB -1.524 17.465 19.000 -0.017 0.000 0.811 210 A HN 1.497 nan 8.150 nan 0.000 0.451 211 G N 0.198 108.975 108.800 -0.039 0.000 2.366 211 G HA2 -0.208 3.752 3.960 0.001 0.000 0.299 211 G HA3 -0.208 3.752 3.960 0.001 0.000 0.299 211 G C 0.377 175.246 174.900 -0.052 0.000 1.020 211 G CA 0.801 45.869 45.100 -0.052 0.000 1.026 211 G HN 1.612 nan 8.290 nan 0.000 0.512 212 S N -0.905 114.768 115.700 -0.045 0.000 2.596 212 S HA 0.548 5.018 4.470 0.001 0.000 0.260 212 S C 1.872 176.428 174.600 -0.073 0.000 1.336 212 S CA 0.557 58.730 58.200 -0.046 0.000 0.993 212 S CB 1.441 64.619 63.200 -0.036 0.000 0.923 212 S HN 1.528 nan 8.310 nan 0.000 0.567 213 S N 0.511 116.170 115.700 -0.068 0.000 2.423 213 S HA 0.008 4.478 4.470 0.001 0.000 0.231 213 S C 1.821 176.283 174.600 -0.231 0.000 1.014 213 S CA 0.625 58.764 58.200 -0.102 0.000 0.965 213 S CB -1.327 61.852 63.200 -0.035 0.000 0.785 213 S HN 1.075 nan 8.310 nan 0.000 0.495 214 G N 0.689 109.374 108.800 -0.191 0.000 2.679 214 G HA2 0.010 3.971 3.960 0.001 0.000 0.212 214 G HA3 0.010 3.971 3.960 0.001 0.000 0.212 214 G C 1.290 176.033 174.900 -0.262 0.000 1.137 214 G CA 0.097 45.048 45.100 -0.248 0.000 0.787 214 G HN 0.643 nan 8.290 nan 0.000 0.534 215 Q N -1.030 118.648 119.800 -0.204 0.000 2.319 215 Q HA 0.175 4.516 4.340 0.001 0.000 0.209 215 Q C 0.961 176.844 176.000 -0.195 0.000 0.884 215 Q CA -0.286 55.481 55.803 -0.060 0.000 0.938 215 Q CB 0.763 29.500 28.738 -0.002 0.000 1.098 215 Q HN 0.262 nan 8.270 nan 0.000 0.517 216 R N 0.485 120.711 120.500 -0.458 0.000 2.229 216 R HA 0.253 4.593 4.340 0.001 0.000 0.332 216 R C -1.637 174.266 176.300 -0.662 0.000 0.989 216 R CA -0.258 55.623 56.100 -0.363 0.000 0.842 216 R CB 0.532 30.723 30.300 -0.183 0.000 1.119 216 R HN -0.064 nan 8.270 nan 0.000 0.456 217 W N 3.047 124.313 121.300 -0.058 0.000 2.655 217 W HA 0.558 5.218 4.660 -0.000 0.000 0.358 217 W C -0.767 175.705 176.519 -0.077 0.000 1.100 217 W CA -0.799 56.473 57.345 -0.122 0.000 1.195 217 W CB 1.554 30.868 29.460 -0.243 0.000 1.403 217 W HN 0.070 nan 8.180 nan 0.000 0.589 218 V N 2.253 122.244 119.914 0.129 0.000 2.483 218 V HA 0.368 4.488 4.120 0.001 0.000 0.297 218 V C -0.939 175.171 176.094 0.027 0.000 1.027 218 V CA -1.082 61.284 62.300 0.111 0.000 0.855 218 V CB 0.865 32.737 31.823 0.082 0.000 0.995 218 V HN 0.279 nan 8.190 nan 0.000 0.424 219 F N 3.065 123.075 119.950 0.100 0.000 2.410 219 F HA 0.550 5.077 4.527 0.001 0.000 0.348 219 F C 0.993 176.845 175.800 0.086 0.000 1.106 219 F CA -0.195 57.854 58.000 0.081 0.000 1.163 219 F CB 1.740 40.779 39.000 0.065 0.000 1.129 219 F HN 0.540 nan 8.300 nan 0.000 0.516 220 T N -0.412 114.278 114.554 0.228 0.000 2.925 220 T HA 0.178 4.528 4.350 0.001 0.000 0.285 220 T C 0.901 175.701 174.700 0.166 0.000 1.021 220 T CA -0.929 61.270 62.100 0.166 0.000 1.042 220 T CB 1.357 70.295 68.868 0.116 0.000 1.037 220 T HN 0.684 nan 8.240 nan 0.000 0.481 221 N N 0.595 119.370 118.700 0.126 0.000 2.443 221 N HA -0.118 4.622 4.740 0.001 0.000 0.184 221 N C 0.593 176.161 175.510 0.098 0.000 1.037 221 N CA 0.724 53.837 53.050 0.106 0.000 0.896 221 N CB 0.111 38.647 38.487 0.081 0.000 0.959 221 N HN 0.623 nan 8.380 nan 0.000 0.442 222 E N -0.338 119.921 120.200 0.097 0.000 2.444 222 E HA 0.112 4.463 4.350 0.001 0.000 0.191 222 E C 1.010 177.673 176.600 0.104 0.000 1.041 222 E CA 0.286 56.737 56.400 0.085 0.000 0.883 222 E CB -0.026 29.715 29.700 0.068 0.000 1.024 222 E HN 0.486 nan 8.360 nan 0.000 0.470 223 G N 0.970 109.856 108.800 0.143 0.000 2.176 223 G HA2 -0.298 3.662 3.960 0.001 0.000 0.253 223 G HA3 -0.298 3.662 3.960 0.001 0.000 0.253 223 G C 0.558 175.606 174.900 0.248 0.000 0.979 223 G CA 0.214 45.426 45.100 0.187 0.000 0.641 223 G HN 0.551 nan 8.290 nan 0.000 0.530 224 A N -0.407 122.535 122.820 0.203 0.000 2.264 224 A HA 0.834 5.155 4.320 0.001 0.000 0.304 224 A C 0.104 177.760 177.584 0.119 0.000 1.100 224 A CA -0.308 51.861 52.037 0.221 0.000 0.839 224 A CB 0.693 19.781 19.000 0.147 0.000 1.121 224 A HN 0.767 nan 8.150 nan 0.000 0.496 225 I N 1.427 122.000 120.570 0.005 0.000 2.411 225 I HA 0.288 4.459 4.170 0.001 0.000 0.284 225 I C -0.952 175.125 176.117 -0.066 0.000 1.012 225 I CA 0.035 61.146 61.300 -0.316 0.000 1.119 225 I CB 1.133 38.647 38.000 -0.809 0.000 1.261 225 I HN 0.453 nan 8.210 nan 0.000 0.448 226 L N 5.664 126.912 121.223 0.042 0.000 2.330 226 L HA 0.474 4.814 4.340 0.001 0.000 0.271 226 L C 0.284 177.265 176.870 0.184 0.000 1.013 226 L CA -0.736 54.184 54.840 0.135 0.000 0.816 226 L CB 1.711 43.798 42.059 0.046 0.000 1.287 226 L HN 0.564 nan 8.230 nan 0.000 0.435 227 N N 1.440 120.134 118.700 -0.009 0.000 2.458 227 N HA 0.029 4.769 4.740 0.001 0.000 0.270 227 N C 0.772 176.076 175.510 -0.342 0.000 1.102 227 N CA -0.464 52.251 53.050 -0.559 0.000 0.967 227 N CB 1.387 39.485 38.487 -0.647 0.000 1.078 227 N HN 0.564 nan 8.380 nan 0.000 0.471 228 L N 5.938 126.951 121.223 -0.350 0.000 1.990 228 L HA -0.193 4.147 4.340 0.001 0.000 0.213 228 L C 2.348 178.998 176.870 -0.366 0.000 1.072 228 L CA 2.002 56.707 54.840 -0.225 0.000 0.755 228 L CB -0.704 41.296 42.059 -0.098 0.000 0.889 228 L HN 0.696 nan 8.230 nan 0.000 0.432 229 K N -0.474 119.654 120.400 -0.452 0.000 1.980 229 K HA -0.190 4.130 4.320 0.001 0.000 0.208 229 K C 1.830 178.179 176.600 -0.418 0.000 1.043 229 K CA 1.538 57.440 56.287 -0.642 0.000 0.938 229 K CB -0.310 31.949 32.500 -0.401 0.000 0.724 229 K HN 0.613 nan 8.250 nan 0.000 0.438 230 N N -0.496 118.033 118.700 -0.286 0.000 2.459 230 N HA -0.032 4.709 4.740 0.001 0.000 0.181 230 N C 1.074 176.488 175.510 -0.159 0.000 1.046 230 N CA 1.422 54.355 53.050 -0.195 0.000 0.904 230 N CB -0.111 38.288 38.487 -0.148 0.000 0.964 230 N HN 0.475 nan 8.380 nan 0.000 0.444 231 G N -1.145 107.554 108.800 -0.168 0.000 2.189 231 G HA2 -0.259 3.702 3.960 0.001 0.000 0.267 231 G HA3 -0.259 3.702 3.960 0.001 0.000 0.267 231 G C -0.337 174.533 174.900 -0.050 0.000 0.975 231 G CA 0.522 45.559 45.100 -0.106 0.000 0.644 231 G HN 0.317 nan 8.290 nan 0.000 0.537 232 L N 0.770 121.972 121.223 -0.035 0.000 2.439 232 L HA 0.790 5.130 4.340 0.001 0.000 0.261 232 L C 0.948 177.877 176.870 0.098 0.000 1.153 232 L CA -0.183 54.671 54.840 0.022 0.000 0.808 232 L CB 1.053 43.125 42.059 0.021 0.000 1.126 232 L HN 0.511 nan 8.230 nan 0.000 0.460 233 A N 3.255 126.151 122.820 0.127 0.000 2.306 233 A HA 0.610 4.931 4.320 0.001 0.000 0.314 233 A C -0.027 177.662 177.584 0.175 0.000 1.164 233 A CA -0.662 51.469 52.037 0.156 0.000 0.822 233 A CB 0.310 19.404 19.000 0.157 0.000 1.130 233 A HN 0.704 nan 8.150 nan 0.000 0.496 234 M N 2.248 121.914 119.600 0.110 0.000 2.238 234 M HA 0.107 4.587 4.480 0.001 0.000 0.350 234 M C -0.399 176.086 176.300 0.308 0.000 1.321 234 M CA 0.713 56.035 55.300 0.035 0.000 1.097 234 M CB 0.169 32.516 32.600 -0.423 0.000 1.713 234 M HN 0.727 nan 8.290 nan 0.000 0.455 235 D N 2.969 123.509 120.400 0.233 0.000 2.757 235 D HA 0.293 4.934 4.640 0.001 0.000 0.249 235 D C -1.425 174.923 176.300 0.080 0.000 1.168 235 D CA -0.464 53.619 54.000 0.139 0.000 0.870 235 D CB 2.389 43.213 40.800 0.041 0.000 1.411 235 D HN 0.261 nan 8.370 nan 0.000 0.525 236 V N 3.201 123.092 119.914 -0.038 0.000 2.387 236 V HA 0.242 4.362 4.120 0.001 0.000 0.260 236 V C 1.013 176.995 176.094 -0.187 0.000 1.054 236 V CA -0.626 61.631 62.300 -0.072 0.000 0.967 236 V CB 0.231 31.957 31.823 -0.162 0.000 1.036 236 V HN 0.715 nan 8.190 nan 0.000 0.481 237 A N 5.066 127.825 122.820 -0.101 0.000 2.589 237 A HA -0.031 4.290 4.320 0.001 0.000 0.259 237 A C 1.107 178.592 177.584 -0.165 0.000 1.000 237 A CA 0.582 52.541 52.037 -0.130 0.000 0.847 237 A CB -0.653 18.309 19.000 -0.063 0.000 0.885 237 A HN 1.098 nan 8.150 nan 0.000 0.508 238 Q N 0.782 120.451 119.800 -0.218 0.000 2.461 238 Q HA -0.264 4.076 4.340 0.001 0.000 0.273 238 Q C 0.791 176.676 176.000 -0.192 0.000 1.163 238 Q CA 1.211 56.900 55.803 -0.190 0.000 0.929 238 Q CB -2.330 26.339 28.738 -0.115 0.000 1.334 238 Q HN 2.425 nan 8.270 nan 0.000 0.499 239 A N -0.079 122.546 122.820 -0.325 0.000 2.771 239 A HA -0.297 4.023 4.320 0.001 0.000 0.294 239 A C 0.044 177.589 177.584 -0.066 0.000 1.500 239 A CA 1.577 53.335 52.037 -0.465 0.000 0.829 239 A CB -1.620 17.186 19.000 -0.324 0.000 0.998 239 A HN 0.694 nan 8.150 nan 0.000 0.526 240 N N -0.793 117.879 118.700 -0.047 0.000 2.682 240 N HA 0.433 5.173 4.740 0.001 0.000 0.252 240 N C -2.092 173.446 175.510 0.045 0.000 1.081 240 N CA -1.745 51.330 53.050 0.041 0.000 0.844 240 N CB 1.121 39.602 38.487 -0.011 0.000 1.167 240 N HN -0.012 nan 8.380 nan 0.000 0.523 241 P HA -0.178 nan 4.420 nan 0.000 0.218 241 P C 1.112 178.413 177.300 0.001 0.000 1.146 241 P CA 0.996 64.157 63.100 0.102 0.000 0.813 241 P CB 0.323 32.102 31.700 0.131 0.000 0.778 242 K N -0.394 119.995 120.400 -0.018 0.000 2.103 242 K HA -0.072 4.249 4.320 0.001 0.000 0.207 242 K C 1.988 178.509 176.600 -0.132 0.000 1.048 242 K CA 1.125 57.368 56.287 -0.072 0.000 0.930 242 K CB -1.176 31.297 32.500 -0.045 0.000 0.716 242 K HN 0.299 nan 8.250 nan 0.000 0.444 243 L N 0.618 121.778 121.223 -0.105 0.000 2.353 243 L HA -0.068 4.272 4.340 0.001 0.000 0.220 243 L C 0.305 177.054 176.870 -0.202 0.000 1.133 243 L CA 0.513 55.279 54.840 -0.123 0.000 0.798 243 L CB -0.495 41.518 42.059 -0.077 0.000 0.922 243 L HN 0.270 nan 8.230 nan 0.000 0.445 244 R N 0.403 120.746 120.500 -0.260 0.000 3.336 244 R HA -0.154 4.186 4.340 0.001 0.000 0.260 244 R C -0.447 175.765 176.300 -0.146 0.000 1.032 244 R CA 0.441 56.255 56.100 -0.476 0.000 0.693 244 R CB -1.722 27.904 30.300 -1.123 0.000 1.134 244 R HN 0.448 nan 8.270 nan 0.000 0.433 245 R N 0.154 120.661 120.500 0.013 0.000 2.584 245 R HA 0.508 4.848 4.340 0.001 0.000 0.276 245 R C -0.495 175.868 176.300 0.105 0.000 1.046 245 R CA -0.870 55.284 56.100 0.091 0.000 0.906 245 R CB 1.799 32.121 30.300 0.037 0.000 1.215 245 R HN 0.045 nan 8.270 nan 0.000 0.449 246 I N 4.703 125.349 120.570 0.126 0.000 2.412 246 I HA 0.531 4.701 4.170 0.001 0.000 0.296 246 I C 0.230 176.386 176.117 0.066 0.000 0.987 246 I CA -0.917 60.447 61.300 0.106 0.000 1.180 246 I CB 1.541 39.587 38.000 0.076 0.000 1.340 246 I HN 0.557 nan 8.210 nan 0.000 0.455 247 I N 2.839 123.451 120.570 0.070 0.000 3.239 247 I HA 0.595 4.766 4.170 0.001 0.000 0.314 247 I C -0.997 175.194 176.117 0.124 0.000 1.126 247 I CA -1.093 60.259 61.300 0.087 0.000 0.973 247 I CB 1.976 40.030 38.000 0.090 0.000 1.252 247 I HN 0.181 nan 8.210 nan 0.000 0.463 248 I N 2.127 122.789 120.570 0.154 0.000 2.396 248 I HA 0.466 4.636 4.170 0.001 0.000 0.292 248 I C -0.858 175.403 176.117 0.240 0.000 0.999 248 I CA -0.163 61.243 61.300 0.177 0.000 1.310 248 I CB 0.788 38.873 38.000 0.141 0.000 1.404 248 I HN 0.676 nan 8.210 nan 0.000 0.496 249 Y N 6.038 126.364 120.300 0.043 0.000 2.573 249 Y HA 0.319 4.868 4.550 -0.002 0.000 0.328 249 Y C -2.654 173.258 175.900 0.019 0.000 1.170 249 Y CA -1.675 56.439 58.100 0.023 0.000 1.078 249 Y CB 2.274 40.743 38.460 0.015 0.000 1.341 249 Y HN 0.395 nan 8.280 nan 0.000 0.459 250 P HA 0.076 nan 4.420 nan 0.000 0.260 250 P C -1.009 176.331 177.300 0.066 0.000 1.172 250 P CA 0.736 63.751 63.100 -0.143 0.000 0.760 250 P CB 0.384 31.906 31.700 -0.296 0.000 0.773 251 A N 3.709 126.564 122.820 0.058 0.000 2.540 251 A HA 0.258 4.579 4.320 0.001 0.000 0.239 251 A C 1.260 178.893 177.584 0.081 0.000 1.061 251 A CA 1.069 53.157 52.037 0.086 0.000 0.758 251 A CB -0.406 18.630 19.000 0.059 0.000 0.991 251 A HN 0.661 nan 8.150 nan 0.000 0.502 252 T N -1.667 112.939 114.554 0.087 0.000 3.046 252 T HA 0.439 4.789 4.350 0.001 0.000 0.270 252 T C 1.374 176.098 174.700 0.041 0.000 0.920 252 T CA 0.982 63.122 62.100 0.066 0.000 0.874 252 T CB -0.046 68.870 68.868 0.079 0.000 1.214 252 T HN 2.451 nan 8.240 nan 0.000 0.536 253 G N 2.173 110.998 108.800 0.041 0.000 2.184 253 G HA2 -0.267 3.693 3.960 0.001 0.000 0.264 253 G HA3 -0.267 3.693 3.960 0.001 0.000 0.264 253 G C 0.181 175.089 174.900 0.012 0.000 0.975 253 G CA 0.353 45.471 45.100 0.031 0.000 0.642 253 G HN 0.633 nan 8.290 nan 0.000 0.536 254 K N 0.566 120.965 120.400 -0.002 0.000 2.276 254 K HA 0.255 4.576 4.320 0.001 0.000 0.259 254 K C -1.031 175.542 176.600 -0.046 0.000 1.001 254 K CA -1.605 54.668 56.287 -0.024 0.000 0.927 254 K CB 0.275 32.745 32.500 -0.051 0.000 0.969 254 K HN -0.029 nan 8.250 nan 0.000 0.490 255 P HA -0.180 nan 4.420 nan 0.000 0.217 255 P C 0.576 177.862 177.300 -0.024 0.000 1.148 255 P CA 1.355 64.485 63.100 0.050 0.000 0.834 255 P CB 0.132 31.951 31.700 0.199 0.000 0.783 256 N N -1.178 117.319 118.700 -0.340 0.000 2.461 256 N HA -0.084 4.657 4.740 0.001 0.000 0.188 256 N C 0.714 175.963 175.510 -0.435 0.000 1.134 256 N CA 0.576 53.200 53.050 -0.710 0.000 0.878 256 N CB -0.493 37.340 38.487 -1.089 0.000 0.972 256 N HN 0.289 nan 8.380 nan 0.000 0.456 257 Q N -0.070 119.569 119.800 -0.270 0.000 2.155 257 Q HA 0.355 4.695 4.340 0.001 0.000 0.273 257 Q C -0.532 175.391 176.000 -0.129 0.000 0.857 257 Q CA -0.092 55.660 55.803 -0.086 0.000 1.116 257 Q CB 0.719 29.475 28.738 0.030 0.000 1.209 257 Q HN 0.255 nan 8.270 nan 0.000 0.460 258 M N 0.518 119.844 119.600 -0.457 0.000 2.321 258 M HA 0.446 4.926 4.480 0.001 0.000 0.315 258 M C -1.522 174.417 176.300 -0.600 0.000 1.052 258 M CA -0.193 54.926 55.300 -0.301 0.000 0.936 258 M CB 1.426 33.951 32.600 -0.125 0.000 1.639 258 M HN 0.096 nan 8.290 nan 0.000 0.433 259 W N 3.010 124.363 121.300 0.089 0.000 3.040 259 W HA 0.757 5.418 4.660 0.001 0.000 0.344 259 W C -1.417 175.197 176.519 0.157 0.000 1.201 259 W CA -0.708 56.706 57.345 0.115 0.000 1.119 259 W CB 1.150 30.652 29.460 0.071 0.000 1.478 259 W HN 0.446 nan 8.180 nan 0.000 0.586 260 L N 3.628 125.121 121.223 0.449 0.000 2.661 260 L HA 0.494 4.834 4.340 0.001 0.000 0.263 260 L C -2.800 174.256 176.870 0.310 0.000 0.956 260 L CA -1.811 53.229 54.840 0.332 0.000 0.918 260 L CB 1.657 43.876 42.059 0.267 0.000 1.280 260 L HN 0.042 nan 8.230 nan 0.000 0.416 261 P HA 0.394 nan 4.420 nan 0.000 0.285 261 P C -1.298 176.056 177.300 0.090 0.000 1.259 261 P CA -0.284 62.856 63.100 0.067 0.000 0.794 261 P CB 2.152 33.736 31.700 -0.192 0.000 0.940 262 V N 5.306 125.294 119.914 0.123 0.000 2.686 262 V HA 0.329 4.450 4.120 0.001 0.000 0.306 262 V C -2.153 174.001 176.094 0.099 0.000 1.065 262 V CA -2.011 60.379 62.300 0.150 0.000 0.894 262 V CB 2.108 34.121 31.823 0.317 0.000 1.004 262 V HN 0.488 nan 8.190 nan 0.000 0.424 263 P HA 0.000 nan 4.420 nan 0.000 0.216 263 P CA 0.000 63.129 63.100 0.048 0.000 0.800 263 P CB 0.000 31.719 31.700 0.032 0.000 0.726