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 2b1n_1_A DATA FIRST_RESID 2 DATA SEQUENCE APESWDWSKK GVITKVKFQG QcGSGWAFSA TGAIEAAHAI ATGNLVSLSE DATA SEQUENCE QELIDcVDES EGcYNGWHYQ SFEWVVKHGG IASEADYPYK ARDGKcKANE DATA SEQUENCE IQDKVTIDNY GVQILSNEST ESEAESSLQS FVLEQPISVS IDAKDFHFYS DATA SEQUENCE GGIYDGGNcS SPYGINHFVL IVGYGSEDGV DYWIAKNSWG EDWGIDGYIR DATA SEQUENCE IQRNTGNLLG VcGMNYFASY PIIEKSE 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 0.000 177.591 177.584 0.012 0.000 1.274 2 A CA 0.000 52.014 52.037 -0.038 0.000 0.836 2 A CB 0.000 18.975 19.000 -0.042 0.000 0.831 3 P HA 0.494 nan 4.420 nan 0.000 0.269 3 P C 1.240 178.629 177.300 0.149 0.000 1.217 3 P CA 0.547 63.696 63.100 0.083 0.000 0.783 3 P CB 0.654 32.420 31.700 0.111 0.000 0.898 4 E N 0.019 120.276 120.200 0.095 0.000 2.152 4 E HA 0.027 4.378 4.350 0.002 0.000 0.192 4 E C 0.919 177.608 176.600 0.149 0.000 0.983 4 E CA 1.305 57.765 56.400 0.100 0.000 0.818 4 E CB -0.290 29.429 29.700 0.032 0.000 0.758 4 E HN 0.633 nan 8.360 nan 0.000 0.467 5 S N -2.593 113.112 115.700 0.008 0.000 2.588 5 S HA 0.664 5.135 4.470 0.002 0.000 0.275 5 S C -1.094 173.311 174.600 -0.326 0.000 1.130 5 S CA -0.708 57.346 58.200 -0.243 0.000 0.855 5 S CB 1.893 64.993 63.200 -0.167 0.000 1.116 5 S HN 0.676 nan 8.310 nan 0.000 0.472 6 W N 1.761 122.529 121.300 -0.886 0.000 3.479 6 W HA 0.477 5.139 4.660 0.002 0.000 0.304 6 W C -2.625 173.596 176.519 -0.498 0.000 1.243 6 W CA -0.356 56.583 57.345 -0.677 0.000 1.202 6 W CB 1.983 30.992 29.460 -0.751 0.000 1.346 6 W HN 0.895 nan 8.180 nan 0.000 0.539 7 D N 3.613 123.420 120.400 -0.989 0.000 2.478 7 D HA 0.200 4.841 4.640 0.002 0.000 0.240 7 D C 0.032 175.969 176.300 -0.605 0.000 1.364 7 D CA -0.337 53.338 54.000 -0.542 0.000 0.987 7 D CB 0.475 41.090 40.800 -0.308 0.000 1.328 7 D HN 0.391 nan 8.370 nan 0.000 0.584 8 W N 2.060 123.221 121.300 -0.232 0.000 2.425 8 W HA -0.128 4.533 4.660 0.001 0.000 0.277 8 W C 2.419 178.907 176.519 -0.052 0.000 1.231 8 W CA 0.952 58.245 57.345 -0.087 0.000 1.248 8 W CB 0.120 29.674 29.460 0.156 0.000 1.117 8 W HN 0.501 nan 8.180 nan 0.000 0.568 9 S N 0.080 115.897 115.700 0.195 0.000 2.547 9 S HA -0.095 4.376 4.470 0.002 0.000 0.235 9 S C 1.326 175.940 174.600 0.023 0.000 0.980 9 S CA 0.921 59.202 58.200 0.136 0.000 0.941 9 S CB -0.303 62.945 63.200 0.080 0.000 0.763 9 S HN 0.351 nan 8.310 nan 0.000 0.532 10 K N 0.466 120.827 120.400 -0.064 0.000 2.354 10 K HA 0.219 4.540 4.320 0.002 0.000 0.194 10 K C 1.000 177.548 176.600 -0.086 0.000 1.045 10 K CA 0.066 56.287 56.287 -0.109 0.000 1.026 10 K CB 0.225 32.603 32.500 -0.204 0.000 0.866 10 K HN 0.167 nan 8.250 nan 0.000 0.530 11 K N 0.253 120.628 120.400 -0.042 0.000 2.437 11 K HA 0.118 4.439 4.320 0.002 0.000 0.198 11 K C 0.682 177.351 176.600 0.115 0.000 1.024 11 K CA 0.475 56.779 56.287 0.028 0.000 1.148 11 K CB 0.582 33.149 32.500 0.111 0.000 0.860 11 K HN 0.300 nan 8.250 nan 0.000 0.515 12 G N 1.806 110.665 108.800 0.098 0.000 2.221 12 G HA2 -0.270 3.691 3.960 0.002 0.000 0.265 12 G HA3 -0.270 3.691 3.960 0.002 0.000 0.265 12 G C 0.565 175.535 174.900 0.116 0.000 1.041 12 G CA 0.531 45.688 45.100 0.096 0.000 0.807 12 G HN 0.312 nan 8.290 nan 0.000 0.502 13 V N -3.094 116.912 119.914 0.153 0.000 3.380 13 V HA 0.615 4.736 4.120 0.002 0.000 0.307 13 V C 0.461 176.613 176.094 0.097 0.000 1.434 13 V CA -0.454 61.910 62.300 0.106 0.000 1.075 13 V CB 0.258 32.121 31.823 0.067 0.000 0.954 13 V HN 0.273 nan 8.190 nan 0.000 0.444 14 I N 2.628 123.279 120.570 0.136 0.000 2.436 14 I HA 0.457 4.628 4.170 0.002 0.000 0.289 14 I C 0.761 176.960 176.117 0.138 0.000 1.010 14 I CA 0.038 61.428 61.300 0.150 0.000 1.098 14 I CB 1.715 39.851 38.000 0.226 0.000 1.266 14 I HN 0.346 nan 8.210 nan 0.000 0.434 15 T N 3.180 117.803 114.554 0.115 0.000 2.766 15 T HA 0.269 4.620 4.350 0.002 0.000 0.295 15 T C 0.426 175.202 174.700 0.125 0.000 1.024 15 T CA -0.731 61.430 62.100 0.103 0.000 1.018 15 T CB 0.651 69.566 68.868 0.078 0.000 1.002 15 T HN 0.647 nan 8.240 nan 0.000 0.532 16 K N 0.260 120.728 120.400 0.114 0.000 2.336 16 K HA 0.331 4.652 4.320 0.002 0.000 0.262 16 K C -0.442 176.227 176.600 0.116 0.000 0.992 16 K CA -0.950 55.413 56.287 0.127 0.000 0.927 16 K CB 0.063 32.626 32.500 0.105 0.000 0.956 16 K HN 0.351 nan 8.250 nan 0.000 0.495 17 V N 2.253 122.240 119.914 0.122 0.000 2.655 17 V HA 0.037 4.158 4.120 0.002 0.000 0.300 17 V C 0.329 176.474 176.094 0.084 0.000 1.044 17 V CA -0.045 62.296 62.300 0.070 0.000 1.095 17 V CB 0.469 32.342 31.823 0.084 0.000 0.952 17 V HN 0.721 nan 8.190 nan 0.000 0.485 18 K N 3.219 123.652 120.400 0.056 0.000 2.245 18 K HA 0.616 4.938 4.320 0.002 0.000 0.234 18 K C -1.189 175.415 176.600 0.006 0.000 1.021 18 K CA -0.670 55.658 56.287 0.069 0.000 0.898 18 K CB 1.621 34.224 32.500 0.171 0.000 1.163 18 K HN 0.452 nan 8.250 nan 0.000 0.459 19 F N 2.492 122.322 119.950 -0.199 0.000 2.460 19 F HA 0.134 4.662 4.527 0.002 0.000 0.341 19 F C 0.925 176.510 175.800 -0.359 0.000 1.130 19 F CA -0.692 57.171 58.000 -0.228 0.000 0.962 19 F CB 1.347 40.307 39.000 -0.066 0.000 1.171 19 F HN 0.524 nan 8.300 nan 0.000 0.436 20 Q N 4.584 123.788 119.800 -0.993 0.000 2.432 20 Q HA 0.325 4.666 4.340 0.002 0.000 0.205 20 Q C 1.082 176.806 176.000 -0.461 0.000 0.945 20 Q CA 0.528 55.857 55.803 -0.791 0.000 0.924 20 Q CB 0.022 28.270 28.738 -0.817 0.000 1.016 20 Q HN 0.908 nan 8.270 nan 0.000 0.503 21 G N 1.577 109.701 108.800 -1.126 0.000 2.601 21 G HA2 -0.289 3.672 3.960 0.002 0.000 0.261 21 G HA3 -0.289 3.672 3.960 0.002 0.000 0.261 21 G C -0.565 174.032 174.900 -0.505 0.000 1.289 21 G CA -0.046 44.611 45.100 -0.739 0.000 0.920 21 G HN 0.360 nan 8.290 nan 0.000 0.571 22 Q N -0.075 119.556 119.800 -0.282 0.000 3.184 22 Q HA 0.418 4.759 4.340 0.002 0.000 0.288 22 Q C 0.135 176.030 176.000 -0.176 0.000 1.412 22 Q CA 0.508 56.171 55.803 -0.233 0.000 0.991 22 Q CB -0.170 28.477 28.738 -0.152 0.000 1.688 22 Q HN 0.985 nan 8.270 nan 0.000 0.554 23 c N -0.892 117.598 118.600 -0.184 0.000 2.811 23 c HA 0.635 5.206 4.570 0.002 0.000 0.352 23 c C 0.802 174.839 174.090 -0.087 0.000 1.098 23 c CA -0.585 55.690 56.329 -0.090 0.000 1.295 23 c CB 1.370 43.865 42.510 -0.024 0.000 1.758 23 c HN 0.729 nan 8.230 nan 0.000 0.488 24 G N 3.731 112.506 108.800 -0.042 0.000 3.316 24 G HA2 0.338 4.299 3.960 0.002 0.000 0.255 24 G HA3 0.338 4.299 3.960 0.002 0.000 0.255 24 G C 0.710 175.685 174.900 0.125 0.000 0.880 24 G CA 0.441 45.533 45.100 -0.013 0.000 1.956 24 G HN 1.341 nan 8.290 nan 0.000 0.634 25 S N -0.543 115.174 115.700 0.027 0.000 2.561 25 S HA 0.243 4.714 4.470 0.002 0.000 0.245 25 S C 1.898 176.370 174.600 -0.214 0.000 1.001 25 S CA 0.108 58.167 58.200 -0.235 0.000 1.002 25 S CB 1.031 64.123 63.200 -0.180 0.000 0.805 25 S HN 0.355 nan 8.310 nan 0.000 0.458 26 G N 2.525 111.374 108.800 0.082 0.000 2.450 26 G HA2 -0.194 3.767 3.960 0.002 0.000 0.220 26 G HA3 -0.194 3.767 3.960 0.002 0.000 0.220 26 G C 1.340 176.196 174.900 -0.075 0.000 1.130 26 G CA 0.868 46.032 45.100 0.107 0.000 0.760 26 G HN 0.782 nan 8.290 nan 0.000 0.557 27 W N 1.146 122.310 121.300 -0.226 0.000 2.338 27 W HA 0.040 4.701 4.660 0.002 0.000 0.304 27 W C 2.209 178.411 176.519 -0.529 0.000 1.212 27 W CA 1.333 58.205 57.345 -0.789 0.000 1.264 27 W CB -1.315 27.495 29.460 -1.083 0.000 1.142 27 W HN 0.305 nan 8.180 nan 0.000 0.512 28 A N 0.613 122.729 122.820 -1.174 0.000 1.929 28 A HA -0.051 4.270 4.320 0.002 0.000 0.216 28 A C 1.889 179.058 177.584 -0.691 0.000 1.176 28 A CA 1.333 52.696 52.037 -1.124 0.000 0.628 28 A CB -1.362 16.688 19.000 -1.585 0.000 0.816 28 A HN 0.215 nan 8.150 nan 0.000 0.444 29 F N 1.070 120.701 119.950 -0.530 0.000 2.234 29 F HA -0.149 4.379 4.527 0.002 0.000 0.299 29 F C 2.945 178.606 175.800 -0.232 0.000 1.087 29 F CA 1.572 59.359 58.000 -0.354 0.000 1.340 29 F CB -0.175 38.640 39.000 -0.309 0.000 1.031 29 F HN 0.363 nan 8.300 nan 0.000 0.500 30 S N 0.029 115.695 115.700 -0.057 0.000 2.387 30 S HA -0.101 4.370 4.470 0.002 0.000 0.226 30 S C 2.234 176.843 174.600 0.016 0.000 1.026 30 S CA 0.742 58.942 58.200 -0.000 0.000 0.972 30 S CB -0.781 62.443 63.200 0.041 0.000 0.814 30 S HN 0.218 nan 8.310 nan 0.000 0.477 31 A N 2.321 125.067 122.820 -0.124 0.000 1.873 31 A HA -0.025 4.296 4.320 0.002 0.000 0.215 31 A C 2.623 180.239 177.584 0.053 0.000 1.186 31 A CA 2.307 54.289 52.037 -0.092 0.000 0.616 31 A CB -1.813 16.941 19.000 -0.410 0.000 0.823 31 A HN 0.803 nan 8.150 nan 0.000 0.442 32 T N -2.527 111.949 114.554 -0.130 0.000 2.788 32 T HA 0.008 4.359 4.350 0.002 0.000 0.268 32 T C 1.921 176.604 174.700 -0.029 0.000 1.044 32 T CA 1.684 63.711 62.100 -0.121 0.000 1.139 32 T CB -0.995 67.700 68.868 -0.289 0.000 0.867 32 T HN 0.428 nan 8.240 nan 0.000 0.454 33 G N 1.324 110.119 108.800 -0.008 0.000 2.440 33 G HA2 0.029 3.990 3.960 0.002 0.000 0.218 33 G HA3 0.029 3.990 3.960 0.002 0.000 0.218 33 G C 1.921 176.862 174.900 0.069 0.000 1.154 33 G CA 0.908 46.033 45.100 0.041 0.000 0.767 33 G HN 0.769 nan 8.290 nan 0.000 0.552 34 A N 0.574 123.466 122.820 0.120 0.000 1.930 34 A HA 0.138 4.459 4.320 0.002 0.000 0.217 34 A C 2.393 180.006 177.584 0.048 0.000 1.175 34 A CA 1.109 53.217 52.037 0.117 0.000 0.627 34 A CB -0.279 18.874 19.000 0.255 0.000 0.815 34 A HN 0.375 nan 8.150 nan 0.000 0.443 35 I N -0.329 120.293 120.570 0.087 0.000 2.252 35 I HA -0.247 3.924 4.170 0.002 0.000 0.245 35 I C 2.413 178.554 176.117 0.039 0.000 1.102 35 I CA 1.481 62.805 61.300 0.041 0.000 1.385 35 I CB -0.503 37.538 38.000 0.070 0.000 1.064 35 I HN 0.425 nan 8.210 nan 0.000 0.414 36 E N 1.191 121.413 120.200 0.036 0.000 2.085 36 E HA -0.228 4.123 4.350 0.002 0.000 0.194 36 E C 2.345 178.979 176.600 0.058 0.000 0.994 36 E CA 1.435 57.867 56.400 0.055 0.000 0.801 36 E CB -0.222 29.502 29.700 0.040 0.000 0.743 36 E HN 0.531 nan 8.360 nan 0.000 0.453 37 A N 1.609 124.432 122.820 0.004 0.000 1.855 37 A HA -0.072 4.249 4.320 0.002 0.000 0.215 37 A C 2.459 179.962 177.584 -0.134 0.000 1.191 37 A CA 1.640 53.627 52.037 -0.083 0.000 0.613 37 A CB -0.874 18.038 19.000 -0.146 0.000 0.829 37 A HN 0.287 nan 8.150 nan 0.000 0.442 38 A N -1.212 121.544 122.820 -0.106 0.000 1.948 38 A HA -0.279 4.042 4.320 0.002 0.000 0.220 38 A C 2.148 179.718 177.584 -0.024 0.000 1.177 38 A CA 1.954 53.934 52.037 -0.095 0.000 0.636 38 A CB -1.005 17.956 19.000 -0.066 0.000 0.815 38 A HN 0.797 nan 8.150 nan 0.000 0.449 39 H N -0.542 118.491 119.070 -0.061 0.000 2.395 39 H HA 0.070 4.627 4.556 0.002 0.000 0.299 39 H C 2.211 177.526 175.328 -0.022 0.000 1.070 39 H CA 1.291 57.321 56.048 -0.030 0.000 1.356 39 H CB -0.015 29.739 29.762 -0.014 0.000 1.401 39 H HN 0.434 nan 8.280 nan 0.000 0.524 40 A N 1.127 123.900 122.820 -0.078 0.000 1.929 40 A HA -0.025 4.296 4.320 0.002 0.000 0.216 40 A C 2.611 180.135 177.584 -0.100 0.000 1.176 40 A CA 0.840 52.816 52.037 -0.103 0.000 0.628 40 A CB -0.528 18.469 19.000 -0.004 0.000 0.816 40 A HN 0.408 nan 8.150 nan 0.000 0.444 41 I N -0.350 120.155 120.570 -0.108 0.000 2.202 41 I HA -0.242 3.929 4.170 0.002 0.000 0.242 41 I C 2.967 179.055 176.117 -0.048 0.000 1.091 41 I CA 1.104 62.358 61.300 -0.077 0.000 1.368 41 I CB -0.344 37.541 38.000 -0.193 0.000 1.058 41 I HN 0.350 nan 8.210 nan 0.000 0.410 42 A N 0.519 123.290 122.820 -0.081 0.000 1.898 42 A HA -0.182 4.139 4.320 0.002 0.000 0.216 42 A C 2.346 179.876 177.584 -0.090 0.000 1.181 42 A CA 2.348 54.348 52.037 -0.062 0.000 0.620 42 A CB -0.880 18.094 19.000 -0.044 0.000 0.819 42 A HN 0.508 nan 8.150 nan 0.000 0.442 43 T N -5.907 108.527 114.554 -0.199 0.000 2.990 43 T HA 0.433 4.784 4.350 0.002 0.000 0.250 43 T C 1.380 175.989 174.700 -0.152 0.000 1.041 43 T CA 1.105 63.084 62.100 -0.201 0.000 1.010 43 T CB 0.482 69.143 68.868 -0.346 0.000 1.003 43 T HN 1.730 nan 8.240 nan 0.000 0.499 44 G N 1.827 110.542 108.800 -0.141 0.000 2.176 44 G HA2 -0.201 3.760 3.960 0.002 0.000 0.253 44 G HA3 -0.201 3.760 3.960 0.002 0.000 0.253 44 G C -0.251 174.616 174.900 -0.055 0.000 0.979 44 G CA -0.135 44.927 45.100 -0.063 0.000 0.641 44 G HN 0.632 nan 8.290 nan 0.000 0.530 45 N N 0.133 118.765 118.700 -0.113 0.000 2.392 45 N HA 0.553 5.294 4.740 0.002 0.000 0.283 45 N C -0.983 174.558 175.510 0.052 0.000 1.003 45 N CA -0.471 52.573 53.050 -0.011 0.000 0.892 45 N CB 2.237 40.755 38.487 0.052 0.000 1.193 45 N HN 0.258 nan 8.380 nan 0.000 0.487 46 L N 2.836 124.106 121.223 0.078 0.000 2.272 46 L HA 0.580 4.921 4.340 0.002 0.000 0.289 46 L C -0.728 176.207 176.870 0.108 0.000 1.032 46 L CA -0.630 54.272 54.840 0.105 0.000 0.810 46 L CB 1.207 43.313 42.059 0.078 0.000 1.205 46 L HN 0.291 nan 8.230 nan 0.000 0.422 47 V N 4.324 124.311 119.914 0.122 0.000 2.925 47 V HA 0.601 4.722 4.120 0.002 0.000 0.311 47 V C -0.436 175.684 176.094 0.044 0.000 1.104 47 V CA -0.380 61.965 62.300 0.075 0.000 0.954 47 V CB 2.532 34.394 31.823 0.064 0.000 1.022 47 V HN 0.885 nan 8.190 nan 0.000 0.427 48 S N 5.616 121.334 115.700 0.029 0.000 2.548 48 S HA 0.629 5.100 4.470 0.002 0.000 0.277 48 S C -0.472 174.113 174.600 -0.025 0.000 1.315 48 S CA -0.372 57.833 58.200 0.008 0.000 1.050 48 S CB 0.012 63.222 63.200 0.017 0.000 0.918 48 S HN 0.618 nan 8.310 nan 0.000 0.497 49 L N 2.901 124.086 121.223 -0.062 0.000 2.332 49 L HA 0.514 4.855 4.340 0.002 0.000 0.269 49 L C 0.475 177.246 176.870 -0.165 0.000 1.016 49 L CA -0.893 53.888 54.840 -0.097 0.000 0.809 49 L CB 1.659 43.659 42.059 -0.099 0.000 1.280 49 L HN 0.572 nan 8.230 nan 0.000 0.447 50 S N -0.029 115.562 115.700 -0.182 0.000 2.414 50 S HA 0.092 4.564 4.470 0.002 0.000 0.290 50 S C 0.624 174.959 174.600 -0.442 0.000 1.160 50 S CA -0.448 57.589 58.200 -0.271 0.000 1.069 50 S CB 0.376 63.422 63.200 -0.256 0.000 1.012 50 S HN 0.603 nan 8.310 nan 0.000 0.510 51 E N 3.281 123.150 120.200 -0.552 0.000 2.158 51 E HA -0.067 4.284 4.350 0.002 0.000 0.191 51 E C 1.889 178.143 176.600 -0.576 0.000 0.982 51 E CA 0.630 56.570 56.400 -0.767 0.000 0.823 51 E CB -0.113 28.759 29.700 -1.380 0.000 0.766 51 E HN 0.684 nan 8.360 nan 0.000 0.468 52 Q N 1.071 120.653 119.800 -0.363 0.000 2.124 52 Q HA -0.198 4.143 4.340 0.002 0.000 0.202 52 Q C 1.921 177.532 176.000 -0.649 0.000 0.977 52 Q CA 1.804 57.429 55.803 -0.297 0.000 0.850 52 Q CB -0.096 28.613 28.738 -0.048 0.000 0.901 52 Q HN 0.401 nan 8.270 nan 0.000 0.429 53 E N -0.747 118.770 120.200 -1.138 0.000 2.153 53 E HA -0.177 4.174 4.350 0.002 0.000 0.194 53 E C 1.748 177.826 176.600 -0.871 0.000 0.988 53 E CA 1.051 56.678 56.400 -1.288 0.000 0.811 53 E CB -0.090 28.928 29.700 -1.135 0.000 0.746 53 E HN 0.445 nan 8.360 nan 0.000 0.466 54 L N 0.394 121.157 121.223 -0.766 0.000 2.044 54 L HA -0.134 4.207 4.340 0.002 0.000 0.205 54 L C 2.558 179.187 176.870 -0.401 0.000 1.075 54 L CA 0.791 55.218 54.840 -0.688 0.000 0.747 54 L CB -0.371 41.321 42.059 -0.612 0.000 0.903 54 L HN 0.217 nan 8.230 nan 0.000 0.435 55 I N 0.222 120.561 120.570 -0.386 0.000 2.208 55 I HA -0.308 3.864 4.170 0.002 0.000 0.245 55 I C 1.929 177.998 176.117 -0.080 0.000 1.097 55 I CA 1.344 62.569 61.300 -0.125 0.000 1.363 55 I CB -0.338 37.564 38.000 -0.162 0.000 1.051 55 I HN 0.330 nan 8.210 nan 0.000 0.413 56 D N -0.194 120.097 120.400 -0.181 0.000 2.213 56 D HA -0.037 4.604 4.640 0.002 0.000 0.205 56 D C 2.042 178.252 176.300 -0.150 0.000 0.961 56 D CA 0.998 54.934 54.000 -0.106 0.000 0.853 56 D CB -0.051 40.744 40.800 -0.009 0.000 0.967 56 D HN 0.383 nan 8.370 nan 0.000 0.496 57 c N 0.324 118.713 118.600 -0.351 0.000 2.791 57 c HA 0.188 4.759 4.570 0.002 0.000 0.288 57 c C 1.162 174.944 174.090 -0.513 0.000 1.271 57 c CA -0.417 55.664 56.329 -0.413 0.000 1.726 57 c CB 0.259 42.406 42.510 -0.605 0.000 2.145 57 c HN -0.024 nan 8.230 nan 0.000 0.572 58 V N 3.483 123.038 119.914 -0.597 0.000 2.302 58 V HA 0.027 4.148 4.120 0.002 0.000 0.244 58 V C 0.717 176.718 176.094 -0.156 0.000 1.160 58 V CA 0.739 62.811 62.300 -0.380 0.000 1.127 58 V CB -0.471 31.173 31.823 -0.299 0.000 1.253 58 V HN 0.486 nan 8.190 nan 0.000 0.496 59 D N 2.442 122.815 120.400 -0.044 0.000 2.263 59 D HA -0.144 4.497 4.640 0.002 0.000 0.208 59 D C 1.786 178.062 176.300 -0.040 0.000 0.971 59 D CA 1.057 55.046 54.000 -0.018 0.000 0.867 59 D CB 0.410 41.236 40.800 0.043 0.000 0.929 59 D HN 0.669 nan 8.370 nan 0.000 0.492 60 E N 0.395 120.561 120.200 -0.057 0.000 2.216 60 E HA -0.003 4.348 4.350 0.002 0.000 0.192 60 E C 0.897 177.422 176.600 -0.124 0.000 0.988 60 E CA 0.277 56.634 56.400 -0.072 0.000 0.834 60 E CB 0.319 29.970 29.700 -0.082 0.000 0.772 60 E HN 0.031 nan 8.360 nan 0.000 0.479 61 S N -0.204 115.347 115.700 -0.249 0.000 2.652 61 S HA 0.294 4.765 4.470 0.002 0.000 0.267 61 S C 0.670 175.105 174.600 -0.275 0.000 1.201 61 S CA 0.140 58.081 58.200 -0.432 0.000 0.996 61 S CB 1.001 63.561 63.200 -1.066 0.000 1.054 61 S HN 0.371 nan 8.310 nan 0.000 0.561 62 E N -0.364 119.665 120.200 -0.285 0.000 3.385 62 E HA 0.503 4.854 4.350 0.002 0.000 0.206 62 E C 0.787 177.419 176.600 0.054 0.000 0.997 62 E CA 0.080 56.437 56.400 -0.072 0.000 1.278 62 E CB -0.432 29.270 29.700 0.004 0.000 1.165 62 E HN 1.054 nan 8.360 nan 0.000 0.452 63 G N 0.073 108.947 108.800 0.124 0.000 2.672 63 G HA2 -0.437 3.524 3.960 0.002 0.000 0.324 63 G HA3 -0.437 3.524 3.960 0.002 0.000 0.324 63 G C 1.742 176.863 174.900 0.369 0.000 1.286 63 G CA 0.867 46.144 45.100 0.295 0.000 1.004 63 G HN 1.016 nan 8.290 nan 0.000 0.548 64 c N -0.129 118.591 118.600 0.200 0.000 2.491 64 c HA 0.217 4.789 4.570 0.002 0.000 0.277 64 c C 2.169 176.349 174.090 0.151 0.000 1.455 64 c CA 1.223 57.643 56.329 0.151 0.000 1.758 64 c CB -1.738 40.805 42.510 0.055 0.000 1.745 64 c HN 0.510 nan 8.230 nan 0.000 0.558 65 Y N 1.368 121.702 120.300 0.057 0.000 2.176 65 Y HA 0.155 4.705 4.550 0.002 0.000 0.291 65 Y C 1.117 177.024 175.900 0.012 0.000 1.122 65 Y CA 1.728 59.833 58.100 0.007 0.000 1.128 65 Y CB 0.164 38.609 38.460 -0.026 0.000 1.005 65 Y HN 0.336 nan 8.280 nan 0.000 0.509 66 N N -1.783 116.948 118.700 0.053 0.000 3.836 66 N HA 0.401 5.142 4.740 0.002 0.000 0.229 66 N C -1.113 174.007 175.510 -0.650 0.000 1.375 66 N CA 0.338 53.294 53.050 -0.156 0.000 0.838 66 N CB 0.939 39.260 38.487 -0.276 0.000 1.447 66 N HN 0.462 nan 8.380 nan 0.000 0.458 67 G N -0.661 107.286 108.800 -1.422 0.000 2.490 67 G HA2 0.556 4.517 3.960 0.002 0.000 0.308 67 G HA3 0.556 4.517 3.960 0.002 0.000 0.308 67 G C -2.224 171.662 174.900 -1.691 0.000 1.286 67 G CA -0.625 43.175 45.100 -2.167 0.000 0.825 67 G HN 0.321 nan 8.290 nan 0.000 0.479 68 W N -0.164 120.405 121.300 -1.219 0.000 2.844 68 W HA 0.520 5.181 4.660 0.002 0.000 0.340 68 W C 1.185 177.258 176.519 -0.742 0.000 1.093 68 W CA -0.497 56.328 57.345 -0.868 0.000 1.212 68 W CB 1.636 30.694 29.460 -0.669 0.000 1.422 68 W HN 0.822 nan 8.180 nan 0.000 0.515 69 H N 0.036 118.713 119.070 -0.655 0.000 2.299 69 H HA -0.244 4.313 4.556 0.001 0.000 0.302 69 H C 1.896 176.716 175.328 -0.846 0.000 1.078 69 H CA 1.966 57.573 56.048 -0.734 0.000 1.323 69 H CB -1.754 27.691 29.762 -0.528 0.000 1.381 69 H HN 0.637 nan 8.280 nan 0.000 0.498 70 Y N 1.313 121.492 120.300 -0.203 0.000 2.256 70 Y HA -0.118 4.434 4.550 0.003 0.000 0.288 70 Y C 2.123 177.803 175.900 -0.366 0.000 1.155 70 Y CA 1.371 59.279 58.100 -0.321 0.000 1.203 70 Y CB -0.659 37.768 38.460 -0.055 0.000 0.980 70 Y HN 0.210 nan 8.280 nan 0.000 0.530 71 Q N 0.483 119.650 119.800 -1.055 0.000 2.224 71 Q HA -0.107 4.234 4.340 0.002 0.000 0.203 71 Q C 2.370 178.152 176.000 -0.362 0.000 0.970 71 Q CA 1.455 56.824 55.803 -0.723 0.000 0.865 71 Q CB -0.108 28.207 28.738 -0.705 0.000 0.922 71 Q HN 0.558 nan 8.270 nan 0.000 0.445 72 S N 0.425 115.884 115.700 -0.401 0.000 2.355 72 S HA -0.077 4.394 4.470 0.002 0.000 0.222 72 S C 1.598 176.120 174.600 -0.130 0.000 1.031 72 S CA 0.977 59.025 58.200 -0.252 0.000 0.993 72 S CB -0.306 62.672 63.200 -0.370 0.000 0.859 72 S HN 0.342 nan 8.310 nan 0.000 0.453 73 F N 1.655 121.467 119.950 -0.231 0.000 2.134 73 F HA -0.131 4.397 4.527 0.001 0.000 0.299 73 F C 2.716 178.304 175.800 -0.353 0.000 1.097 73 F CA 1.061 58.879 58.000 -0.302 0.000 1.264 73 F CB -0.233 38.485 39.000 -0.469 0.000 1.001 73 F HN 0.261 nan 8.300 nan 0.000 0.479 74 E N -0.116 119.842 120.200 -0.404 0.000 2.051 74 E HA -0.290 4.061 4.350 0.002 0.000 0.192 74 E C 2.034 178.688 176.600 0.090 0.000 0.991 74 E CA 1.595 57.902 56.400 -0.156 0.000 0.799 74 E CB -0.370 29.284 29.700 -0.077 0.000 0.748 74 E HN 0.521 nan 8.360 nan 0.000 0.449 75 W N 0.541 121.812 121.300 -0.048 0.000 2.338 75 W HA -0.244 4.417 4.660 0.001 0.000 0.304 75 W C 1.968 178.567 176.519 0.134 0.000 1.212 75 W CA 1.608 58.986 57.345 0.055 0.000 1.264 75 W CB -0.280 29.131 29.460 -0.083 0.000 1.142 75 W HN -0.083 nan 8.180 nan 0.000 0.512 76 V N 0.061 120.194 119.914 0.365 0.000 2.407 76 V HA -0.311 3.810 4.120 0.002 0.000 0.248 76 V C 2.029 178.147 176.094 0.040 0.000 1.055 76 V CA 1.739 64.175 62.300 0.226 0.000 1.049 76 V CB -1.099 30.888 31.823 0.273 0.000 0.662 76 V HN 0.147 nan 8.190 nan 0.000 0.455 77 V N 0.030 119.985 119.914 0.068 0.000 2.307 77 V HA -0.280 3.841 4.120 0.002 0.000 0.245 77 V C 2.405 178.468 176.094 -0.052 0.000 1.045 77 V CA 2.402 64.728 62.300 0.043 0.000 1.024 77 V CB -0.637 31.263 31.823 0.128 0.000 0.651 77 V HN 0.557 nan 8.190 nan 0.000 0.449 78 K N -0.505 119.839 120.400 -0.094 0.000 2.147 78 K HA -0.176 4.145 4.320 0.002 0.000 0.205 78 K C 1.401 177.700 176.600 -0.502 0.000 1.049 78 K CA 1.537 57.676 56.287 -0.247 0.000 0.936 78 K CB -0.073 32.292 32.500 -0.225 0.000 0.722 78 K HN 0.611 nan 8.250 nan 0.000 0.446 79 H N -1.460 117.274 119.070 -0.560 0.000 2.487 79 H HA 0.258 4.815 4.556 0.002 0.000 0.290 79 H C 0.581 175.701 175.328 -0.346 0.000 1.081 79 H CA 0.402 56.087 56.048 -0.604 0.000 1.116 79 H CB 1.011 30.024 29.762 -1.248 0.000 1.560 79 H HN 0.453 nan 8.280 nan 0.000 0.548 80 G N -0.347 108.361 108.800 -0.153 0.000 2.168 80 G HA2 -0.076 3.885 3.960 0.002 0.000 0.263 80 G HA3 -0.076 3.885 3.960 0.002 0.000 0.263 80 G C 0.697 175.579 174.900 -0.031 0.000 0.977 80 G CA 0.256 45.312 45.100 -0.075 0.000 0.659 80 G HN 1.070 nan 8.290 nan 0.000 0.533 81 G N -1.323 107.464 108.800 -0.022 0.000 2.331 81 G HA2 0.392 4.354 3.960 0.002 0.000 0.402 81 G HA3 0.392 4.354 3.960 0.002 0.000 0.402 81 G C -0.875 174.098 174.900 0.121 0.000 1.275 81 G CA -0.166 44.956 45.100 0.037 0.000 1.003 81 G HN 1.526 nan 8.290 nan 0.000 0.500 82 I N 0.354 120.988 120.570 0.106 0.000 2.608 82 I HA 0.741 4.912 4.170 0.002 0.000 0.295 82 I C 0.648 176.800 176.117 0.058 0.000 1.049 82 I CA -0.676 60.705 61.300 0.136 0.000 1.063 82 I CB 1.722 39.772 38.000 0.084 0.000 1.248 82 I HN 1.454 nan 8.210 nan 0.000 0.424 83 A N 4.612 127.475 122.820 0.072 0.000 2.346 83 A HA 0.504 4.825 4.320 0.002 0.000 0.252 83 A C 0.259 177.851 177.584 0.014 0.000 1.089 83 A CA 0.066 52.146 52.037 0.072 0.000 0.797 83 A CB 0.223 19.330 19.000 0.178 0.000 1.047 83 A HN 0.842 nan 8.150 nan 0.000 0.494 84 S N -0.250 115.466 115.700 0.028 0.000 2.632 84 S HA 0.244 4.715 4.470 0.002 0.000 0.267 84 S C 0.814 175.424 174.600 0.017 0.000 1.276 84 S CA 0.380 58.583 58.200 0.005 0.000 0.998 84 S CB 1.017 64.226 63.200 0.014 0.000 0.953 84 S HN 0.764 nan 8.310 nan 0.000 0.547 85 E N 1.315 121.513 120.200 -0.003 0.000 2.110 85 E HA -0.089 4.262 4.350 0.002 0.000 0.193 85 E C 2.038 178.670 176.600 0.052 0.000 0.988 85 E CA 1.753 58.157 56.400 0.007 0.000 0.804 85 E CB -0.852 28.847 29.700 -0.002 0.000 0.745 85 E HN 0.785 nan 8.360 nan 0.000 0.458 86 A N 0.766 123.614 122.820 0.046 0.000 1.877 86 A HA -0.178 4.143 4.320 0.002 0.000 0.216 86 A C 1.831 179.450 177.584 0.058 0.000 1.186 86 A CA 1.884 53.951 52.037 0.050 0.000 0.620 86 A CB -0.625 18.399 19.000 0.039 0.000 0.822 86 A HN 0.255 nan 8.150 nan 0.000 0.443 87 D N -2.798 117.642 120.400 0.066 0.000 2.317 87 D HA 0.006 4.647 4.640 0.002 0.000 0.211 87 D C -0.100 176.263 176.300 0.105 0.000 0.966 87 D CA 0.900 54.941 54.000 0.068 0.000 0.876 87 D CB -0.009 40.832 40.800 0.067 0.000 0.927 87 D HN 0.613 nan 8.370 nan 0.000 0.519 88 Y N 0.073 120.367 120.300 -0.010 0.000 2.516 88 Y HA 0.244 4.796 4.550 0.002 0.000 0.329 88 Y C -2.613 173.277 175.900 -0.016 0.000 1.095 88 Y CA -2.313 55.775 58.100 -0.019 0.000 1.213 88 Y CB 1.389 39.830 38.460 -0.031 0.000 1.109 88 Y HN -0.198 nan 8.280 nan 0.000 0.630 89 P HA -0.134 nan 4.420 nan 0.000 0.267 89 P C -1.095 176.325 177.300 0.200 0.000 1.201 89 P CA 0.466 63.665 63.100 0.165 0.000 0.775 89 P CB 0.492 32.251 31.700 0.099 0.000 0.854 90 Y N 2.239 122.557 120.300 0.030 0.000 2.319 90 Y HA 0.184 4.736 4.550 0.002 0.000 0.328 90 Y C 1.170 177.087 175.900 0.027 0.000 1.133 90 Y CA 0.346 58.449 58.100 0.005 0.000 1.265 90 Y CB 0.900 39.374 38.460 0.023 0.000 1.218 90 Y HN 0.327 nan 8.280 nan 0.000 0.508 91 K N 3.963 124.011 120.400 -0.585 0.000 2.481 91 K HA 0.419 4.740 4.320 0.002 0.000 0.210 91 K C 0.429 176.657 176.600 -0.621 0.000 1.161 91 K CA 0.417 56.444 56.287 -0.433 0.000 1.023 91 K CB 0.771 33.141 32.500 -0.218 0.000 0.971 91 K HN 0.723 nan 8.250 nan 0.000 0.577 92 A N 2.267 124.336 122.820 -1.252 0.000 2.860 92 A HA -0.255 4.066 4.320 0.002 0.000 0.267 92 A C 0.011 177.399 177.584 -0.328 0.000 1.421 92 A CA 1.754 53.324 52.037 -0.779 0.000 0.831 92 A CB -1.845 16.899 19.000 -0.428 0.000 1.041 92 A HN 0.534 nan 8.150 nan 0.000 0.623 93 R N -1.639 118.695 120.500 -0.278 0.000 2.643 93 R HA 0.641 4.982 4.340 0.002 0.000 0.269 93 R C -1.301 174.941 176.300 -0.096 0.000 1.037 93 R CA -0.531 55.486 56.100 -0.138 0.000 0.894 93 R CB 0.317 30.547 30.300 -0.115 0.000 1.238 93 R HN 0.031 nan 8.270 nan 0.000 0.459 94 D N 0.537 120.910 120.400 -0.046 0.000 2.488 94 D HA 0.421 5.062 4.640 0.002 0.000 0.238 94 D C 0.214 176.498 176.300 -0.026 0.000 1.138 94 D CA 1.346 55.332 54.000 -0.023 0.000 0.873 94 D CB 1.124 41.922 40.800 -0.002 0.000 1.183 94 D HN 0.763 nan 8.370 nan 0.000 0.458 95 G N -0.710 108.083 108.800 -0.013 0.000 2.766 95 G HA2 0.645 4.606 3.960 0.002 0.000 0.288 95 G HA3 0.645 4.606 3.960 0.002 0.000 0.288 95 G C -1.016 173.894 174.900 0.016 0.000 1.408 95 G CA -0.749 44.350 45.100 -0.000 0.000 0.852 95 G HN 0.539 nan 8.290 nan 0.000 0.487 96 K N -1.115 119.295 120.400 0.018 0.000 2.298 96 K HA 0.496 4.817 4.320 0.002 0.000 0.280 96 K C 0.437 177.075 176.600 0.063 0.000 1.032 96 K CA -0.112 56.191 56.287 0.026 0.000 0.958 96 K CB 0.548 33.054 32.500 0.010 0.000 0.978 96 K HN 1.375 nan 8.250 nan 0.000 0.472 97 c N 3.474 122.116 118.600 0.070 0.000 2.648 97 c HA 0.234 4.805 4.570 0.002 0.000 0.406 97 c C 0.698 174.870 174.090 0.137 0.000 1.406 97 c CA -0.049 56.352 56.329 0.120 0.000 1.610 97 c CB -1.506 41.062 42.510 0.097 0.000 2.451 97 c HN 0.872 nan 8.230 nan 0.000 0.608 98 K N 4.619 125.137 120.400 0.196 0.000 2.514 98 K HA 0.226 4.547 4.320 0.002 0.000 0.207 98 K C 1.527 178.232 176.600 0.175 0.000 1.035 98 K CA 0.377 56.700 56.287 0.059 0.000 1.113 98 K CB 0.285 32.641 32.500 -0.240 0.000 0.846 98 K HN 0.750 nan 8.250 nan 0.000 0.491 99 A N 1.801 124.808 122.820 0.312 0.000 1.948 99 A HA -0.215 4.106 4.320 0.002 0.000 0.220 99 A C 1.794 179.510 177.584 0.220 0.000 1.177 99 A CA 1.468 53.714 52.037 0.348 0.000 0.636 99 A CB -0.323 18.958 19.000 0.469 0.000 0.815 99 A HN 0.314 nan 8.150 nan 0.000 0.449 100 N N -0.070 118.727 118.700 0.162 0.000 2.381 100 N HA -0.114 4.627 4.740 0.002 0.000 0.182 100 N C 1.165 176.717 175.510 0.069 0.000 1.025 100 N CA 1.283 54.396 53.050 0.104 0.000 0.888 100 N CB -0.174 38.362 38.487 0.082 0.000 0.965 100 N HN 0.699 nan 8.380 nan 0.000 0.438 101 E N -0.073 120.160 120.200 0.056 0.000 2.478 101 E HA 0.078 4.429 4.350 0.002 0.000 0.194 101 E C 0.044 176.659 176.600 0.025 0.000 1.045 101 E CA -0.016 56.394 56.400 0.017 0.000 0.868 101 E CB 0.614 30.297 29.700 -0.030 0.000 0.885 101 E HN 0.155 nan 8.360 nan 0.000 0.505 102 I N 1.843 122.456 120.570 0.071 0.000 2.416 102 I HA 0.004 4.175 4.170 0.002 0.000 0.288 102 I C 1.520 177.677 176.117 0.065 0.000 1.051 102 I CA 0.458 61.809 61.300 0.085 0.000 1.375 102 I CB 0.793 38.890 38.000 0.162 0.000 1.407 102 I HN 0.096 nan 8.210 nan 0.000 0.516 103 Q N 5.126 124.954 119.800 0.046 0.000 2.297 103 Q HA 0.060 4.401 4.340 0.002 0.000 0.203 103 Q C 0.342 176.363 176.000 0.035 0.000 0.931 103 Q CA 0.723 56.547 55.803 0.035 0.000 0.885 103 Q CB 0.034 28.786 28.738 0.024 0.000 0.991 103 Q HN 0.669 nan 8.270 nan 0.000 0.498 104 D N -0.073 120.350 120.400 0.039 0.000 2.252 104 D HA 0.622 5.263 4.640 0.002 0.000 0.245 104 D C -0.929 175.392 176.300 0.035 0.000 1.009 104 D CA -0.268 53.751 54.000 0.032 0.000 0.870 104 D CB 1.740 42.556 40.800 0.027 0.000 1.251 104 D HN 0.326 nan 8.370 nan 0.000 0.460 105 K N 0.081 120.492 120.400 0.018 0.000 2.568 105 K HA 0.420 4.741 4.320 0.002 0.000 0.273 105 K C -1.313 175.264 176.600 -0.039 0.000 0.951 105 K CA -0.828 55.463 56.287 0.007 0.000 0.854 105 K CB 2.283 34.803 32.500 0.033 0.000 1.424 105 K HN 0.054 nan 8.250 nan 0.000 0.427 106 V N 2.013 121.873 119.914 -0.091 0.000 2.465 106 V HA 0.354 4.475 4.120 0.002 0.000 0.279 106 V C 0.177 176.221 176.094 -0.083 0.000 1.045 106 V CA -0.238 61.940 62.300 -0.202 0.000 0.938 106 V CB 1.399 32.976 31.823 -0.409 0.000 0.986 106 V HN 0.964 nan 8.190 nan 0.000 0.467 107 T N 3.735 118.267 114.554 -0.037 0.000 2.945 107 T HA 0.831 5.182 4.350 0.002 0.000 0.286 107 T C -0.508 174.212 174.700 0.033 0.000 1.025 107 T CA -0.671 61.435 62.100 0.010 0.000 1.039 107 T CB 1.751 70.630 68.868 0.019 0.000 1.068 107 T HN 0.652 nan 8.240 nan 0.000 0.497 108 I N -1.069 119.522 120.570 0.034 0.000 2.892 108 I HA 0.605 4.776 4.170 0.002 0.000 0.306 108 I C -0.418 175.718 176.117 0.032 0.000 1.078 108 I CA -1.108 60.211 61.300 0.032 0.000 1.032 108 I CB 2.216 40.225 38.000 0.015 0.000 1.229 108 I HN 0.389 nan 8.210 nan 0.000 0.435 109 D N 1.685 122.100 120.400 0.025 0.000 2.183 109 D HA 0.102 4.743 4.640 0.002 0.000 0.205 109 D C 0.410 176.723 176.300 0.022 0.000 0.962 109 D CA 1.200 55.212 54.000 0.020 0.000 0.849 109 D CB 0.134 40.943 40.800 0.015 0.000 0.978 109 D HN 0.619 nan 8.370 nan 0.000 0.488 110 N N -1.754 116.960 118.700 0.023 0.000 3.496 110 N HA 0.132 4.873 4.740 0.002 0.000 0.331 110 N C -1.865 173.676 175.510 0.051 0.000 1.532 110 N CA -0.474 52.592 53.050 0.026 0.000 0.863 110 N CB 0.995 39.444 38.487 -0.063 0.000 1.927 110 N HN -0.011 nan 8.380 nan 0.000 0.529 111 Y N -1.851 118.353 120.300 -0.159 0.000 2.592 111 Y HA 0.734 5.285 4.550 0.002 0.000 0.334 111 Y C -0.553 175.105 175.900 -0.402 0.000 1.136 111 Y CA -0.921 56.984 58.100 -0.324 0.000 1.042 111 Y CB 0.841 39.192 38.460 -0.182 0.000 1.325 111 Y HN 0.478 nan 8.280 nan 0.000 0.457 112 G N 0.586 108.913 108.800 -0.788 0.000 2.511 112 G HA2 0.710 4.671 3.960 0.002 0.000 0.318 112 G HA3 0.710 4.671 3.960 0.002 0.000 0.318 112 G C -1.463 173.107 174.900 -0.550 0.000 1.210 112 G CA -0.729 43.865 45.100 -0.843 0.000 0.969 112 G HN 1.565 nan 8.290 nan 0.000 0.484 113 V N -2.034 117.732 119.914 -0.246 0.000 2.851 113 V HA 0.787 4.908 4.120 0.002 0.000 0.307 113 V C -1.059 175.027 176.094 -0.012 0.000 1.129 113 V CA -0.966 61.329 62.300 -0.009 0.000 0.932 113 V CB 1.612 33.499 31.823 0.106 0.000 1.024 113 V HN 0.832 nan 8.190 nan 0.000 0.426 114 Q N 3.548 123.384 119.800 0.060 0.000 2.303 114 Q HA 0.632 4.973 4.340 0.002 0.000 0.267 114 Q C -1.671 174.272 176.000 -0.094 0.000 1.011 114 Q CA -0.597 55.224 55.803 0.029 0.000 0.740 114 Q CB 1.951 30.791 28.738 0.171 0.000 1.250 114 Q HN 0.928 nan 8.270 nan 0.000 0.458 115 I N 4.704 125.100 120.570 -0.289 0.000 2.330 115 I HA 0.157 4.329 4.170 0.002 0.000 0.286 115 I C -0.184 175.792 176.117 -0.235 0.000 1.025 115 I CA -0.863 60.121 61.300 -0.525 0.000 1.197 115 I CB 1.003 38.555 38.000 -0.746 0.000 1.358 115 I HN 0.496 nan 8.210 nan 0.000 0.467 116 L N 7.050 128.199 121.223 -0.123 0.000 2.525 116 L HA 0.065 4.406 4.340 0.002 0.000 0.278 116 L C 0.563 177.487 176.870 0.091 0.000 1.218 116 L CA 0.738 55.608 54.840 0.049 0.000 0.878 116 L CB 0.601 42.750 42.059 0.151 0.000 1.127 116 L HN 0.751 nan 8.230 nan 0.000 0.492 117 S N 2.807 118.551 115.700 0.074 0.000 2.607 117 S HA 0.412 4.883 4.470 0.002 0.000 0.303 117 S C 0.676 175.322 174.600 0.077 0.000 1.086 117 S CA -0.414 57.830 58.200 0.073 0.000 0.995 117 S CB 1.271 64.493 63.200 0.035 0.000 1.084 117 S HN 0.694 nan 8.310 nan 0.000 0.507 118 N N 0.637 119.379 118.700 0.070 0.000 2.609 118 N HA -0.103 4.638 4.740 0.002 0.000 0.190 118 N C 0.473 176.011 175.510 0.046 0.000 1.157 118 N CA 0.499 53.586 53.050 0.061 0.000 0.918 118 N CB -0.327 38.191 38.487 0.051 0.000 0.978 118 N HN 0.643 nan 8.380 nan 0.000 0.448 119 E N 0.160 120.384 120.200 0.040 0.000 2.371 119 E HA 0.118 4.469 4.350 0.002 0.000 0.194 119 E C 0.028 176.647 176.600 0.032 0.000 1.012 119 E CA 0.149 56.567 56.400 0.030 0.000 0.860 119 E CB 0.195 29.909 29.700 0.023 0.000 0.811 119 E HN 0.276 nan 8.360 nan 0.000 0.502 120 S N 0.722 116.447 115.700 0.042 0.000 2.646 120 S HA 0.344 4.815 4.470 0.002 0.000 0.276 120 S C 0.425 175.054 174.600 0.048 0.000 1.222 120 S CA -0.567 57.659 58.200 0.044 0.000 1.014 120 S CB 1.514 64.747 63.200 0.054 0.000 0.991 120 S HN 0.229 nan 8.310 nan 0.000 0.533 121 T N -1.659 112.921 114.554 0.042 0.000 2.944 121 T HA 0.402 4.753 4.350 0.002 0.000 0.284 121 T C 0.999 175.730 174.700 0.052 0.000 1.010 121 T CA -0.841 61.285 62.100 0.042 0.000 1.025 121 T CB 1.261 70.146 68.868 0.029 0.000 1.079 121 T HN 0.690 nan 8.240 nan 0.000 0.516 122 E N 0.606 120.839 120.200 0.055 0.000 2.085 122 E HA -0.216 4.135 4.350 0.002 0.000 0.194 122 E C 2.064 178.697 176.600 0.055 0.000 0.994 122 E CA 1.575 58.014 56.400 0.065 0.000 0.801 122 E CB -0.302 29.434 29.700 0.060 0.000 0.743 122 E HN 0.685 nan 8.360 nan 0.000 0.453 123 S N 0.159 115.879 115.700 0.033 0.000 2.370 123 S HA -0.220 4.251 4.470 0.002 0.000 0.226 123 S C 1.716 176.326 174.600 0.016 0.000 1.033 123 S CA 1.779 59.988 58.200 0.015 0.000 1.011 123 S CB -0.257 62.944 63.200 0.003 0.000 0.852 123 S HN 0.383 nan 8.310 nan 0.000 0.457 124 E N 0.663 120.877 120.200 0.023 0.000 2.152 124 E HA 0.015 4.366 4.350 0.002 0.000 0.192 124 E C 2.411 179.035 176.600 0.040 0.000 0.983 124 E CA 0.867 57.278 56.400 0.018 0.000 0.818 124 E CB -0.295 29.417 29.700 0.019 0.000 0.758 124 E HN 0.633 nan 8.360 nan 0.000 0.467 125 A N 1.733 124.596 122.820 0.071 0.000 1.898 125 A HA -0.196 4.125 4.320 0.002 0.000 0.216 125 A C 2.035 179.705 177.584 0.143 0.000 1.181 125 A CA 1.139 53.243 52.037 0.111 0.000 0.620 125 A CB -0.215 18.862 19.000 0.129 0.000 0.819 125 A HN 0.054 nan 8.150 nan 0.000 0.442 126 E N -0.271 120.010 120.200 0.135 0.000 2.072 126 E HA -0.130 4.221 4.350 0.002 0.000 0.191 126 E C 2.324 178.987 176.600 0.105 0.000 0.985 126 E CA 1.245 57.749 56.400 0.173 0.000 0.801 126 E CB -0.497 29.245 29.700 0.070 0.000 0.750 126 E HN 0.530 nan 8.360 nan 0.000 0.452 127 S N 0.871 116.584 115.700 0.021 0.000 2.356 127 S HA -0.149 4.322 4.470 0.002 0.000 0.223 127 S C 2.225 176.778 174.600 -0.078 0.000 1.032 127 S CA 1.865 60.039 58.200 -0.042 0.000 1.005 127 S CB -0.118 63.050 63.200 -0.053 0.000 0.867 127 S HN 0.384 nan 8.310 nan 0.000 0.449 128 S N 1.460 117.109 115.700 -0.085 0.000 2.368 128 S HA 0.040 4.511 4.470 0.002 0.000 0.224 128 S C 1.942 176.388 174.600 -0.256 0.000 1.029 128 S CA 0.991 59.034 58.200 -0.262 0.000 0.988 128 S CB -0.838 62.250 63.200 -0.186 0.000 0.838 128 S HN 0.502 nan 8.310 nan 0.000 0.462 129 L N 1.348 122.617 121.223 0.075 0.000 2.012 129 L HA -0.176 4.165 4.340 0.002 0.000 0.210 129 L C 3.206 180.212 176.870 0.227 0.000 1.073 129 L CA 2.044 57.013 54.840 0.215 0.000 0.748 129 L CB -0.702 41.467 42.059 0.183 0.000 0.891 129 L HN 0.464 nan 8.230 nan 0.000 0.431 130 Q N -0.578 119.405 119.800 0.304 0.000 2.135 130 Q HA -0.256 4.085 4.340 0.002 0.000 0.204 130 Q C 2.366 178.404 176.000 0.064 0.000 0.981 130 Q CA 2.095 58.024 55.803 0.210 0.000 0.856 130 Q CB -0.055 28.601 28.738 -0.137 0.000 0.902 130 Q HN 0.368 nan 8.270 nan 0.000 0.425 131 S N -0.773 114.875 115.700 -0.087 0.000 2.368 131 S HA -0.125 4.346 4.470 0.002 0.000 0.225 131 S C 1.505 176.034 174.600 -0.118 0.000 1.030 131 S CA 1.102 59.196 58.200 -0.177 0.000 0.999 131 S CB -0.310 62.684 63.200 -0.343 0.000 0.844 131 S HN 0.474 nan 8.310 nan 0.000 0.459 132 F N 1.429 121.351 119.950 -0.046 0.000 2.134 132 F HA -0.007 4.521 4.527 0.001 0.000 0.299 132 F C 2.473 178.248 175.800 -0.040 0.000 1.097 132 F CA 0.601 58.506 58.000 -0.157 0.000 1.264 132 F CB -1.199 37.630 39.000 -0.285 0.000 1.001 132 F HN 0.042 nan 8.300 nan 0.000 0.479 133 V N 0.263 120.351 119.914 0.291 0.000 2.392 133 V HA -0.289 3.832 4.120 0.002 0.000 0.249 133 V C 2.465 178.865 176.094 0.509 0.000 1.059 133 V CA 1.505 64.050 62.300 0.409 0.000 1.051 133 V CB -0.752 31.386 31.823 0.525 0.000 0.658 133 V HN 0.315 nan 8.190 nan 0.000 0.455 134 L N -0.352 121.024 121.223 0.253 0.000 2.131 134 L HA -0.208 4.133 4.340 0.002 0.000 0.210 134 L C 2.544 179.517 176.870 0.171 0.000 1.092 134 L CA 1.681 56.482 54.840 -0.065 0.000 0.759 134 L CB -0.516 41.420 42.059 -0.204 0.000 0.903 134 L HN 0.451 nan 8.230 nan 0.000 0.435 135 E N -0.505 119.832 120.200 0.228 0.000 2.076 135 E HA -0.070 4.281 4.350 0.002 0.000 0.190 135 E C 0.541 177.301 176.600 0.267 0.000 0.979 135 E CA 0.471 57.009 56.400 0.229 0.000 0.807 135 E CB 0.227 29.989 29.700 0.103 0.000 0.761 135 E HN 0.358 nan 8.360 nan 0.000 0.454 136 Q N -0.335 119.581 119.800 0.193 0.000 2.666 136 Q HA 0.247 4.588 4.340 0.002 0.000 0.276 136 Q C -3.245 172.745 176.000 -0.016 0.000 0.952 136 Q CA -2.108 53.614 55.803 -0.136 0.000 0.850 136 Q CB 1.065 29.688 28.738 -0.192 0.000 1.512 136 Q HN -0.246 nan 8.270 nan 0.000 0.395 137 P HA 0.126 nan 4.420 nan 0.000 0.264 137 P C -0.463 176.894 177.300 0.095 0.000 1.183 137 P CA 0.375 63.530 63.100 0.092 0.000 0.763 137 P CB 0.261 31.992 31.700 0.050 0.000 0.807 138 I N -1.089 119.563 120.570 0.137 0.000 2.846 138 I HA 0.676 4.847 4.170 0.002 0.000 0.307 138 I C -0.416 175.815 176.117 0.190 0.000 1.053 138 I CA -0.972 60.422 61.300 0.157 0.000 1.050 138 I CB 2.471 40.531 38.000 0.100 0.000 1.239 138 I HN 0.139 nan 8.210 nan 0.000 0.439 139 S N 3.706 119.574 115.700 0.279 0.000 2.489 139 S HA 0.761 5.232 4.470 0.002 0.000 0.291 139 S C -0.521 174.315 174.600 0.393 0.000 1.151 139 S CA -0.418 57.981 58.200 0.331 0.000 1.082 139 S CB 1.182 64.637 63.200 0.425 0.000 1.019 139 S HN 0.877 nan 8.310 nan 0.000 0.492 140 V N 2.308 122.405 119.914 0.305 0.000 2.876 140 V HA 0.857 4.978 4.120 0.002 0.000 0.312 140 V C -0.063 176.037 176.094 0.010 0.000 1.085 140 V CA -0.874 61.565 62.300 0.233 0.000 0.945 140 V CB 1.365 33.235 31.823 0.079 0.000 1.017 140 V HN 0.978 nan 8.190 nan 0.000 0.428 141 S N 3.870 119.474 115.700 -0.160 0.000 2.601 141 S HA 0.832 5.303 4.470 0.002 0.000 0.271 141 S C -0.392 173.977 174.600 -0.385 0.000 1.305 141 S CA -0.422 57.307 58.200 -0.785 0.000 1.022 141 S CB 1.321 64.201 63.200 -0.534 0.000 0.940 141 S HN 1.400 nan 8.310 nan 0.000 0.525 142 I N 0.268 120.554 120.570 -0.473 0.000 2.984 142 I HA 0.310 4.481 4.170 0.002 0.000 0.303 142 I C -1.966 174.012 176.117 -0.231 0.000 1.381 142 I CA -0.610 60.549 61.300 -0.235 0.000 0.988 142 I CB 2.225 40.135 38.000 -0.150 0.000 1.307 142 I HN 0.709 nan 8.210 nan 0.000 0.460 143 D N 4.859 125.195 120.400 -0.108 0.000 2.380 143 D HA 0.414 5.055 4.640 0.002 0.000 0.230 143 D C 0.125 176.347 176.300 -0.131 0.000 1.154 143 D CA -0.047 53.909 54.000 -0.075 0.000 0.859 143 D CB 1.785 42.632 40.800 0.078 0.000 1.045 143 D HN 0.598 nan 8.370 nan 0.000 0.495 144 A N 4.524 127.133 122.820 -0.353 0.000 2.476 144 A HA 0.009 4.330 4.320 0.002 0.000 0.263 144 A C 1.770 179.204 177.584 -0.250 0.000 1.342 144 A CA -0.252 51.363 52.037 -0.703 0.000 0.926 144 A CB -0.383 17.835 19.000 -1.303 0.000 1.019 144 A HN 0.667 nan 8.150 nan 0.000 0.515 145 K N -0.558 119.801 120.400 -0.070 0.000 2.211 145 K HA -0.171 4.150 4.320 0.002 0.000 0.204 145 K C 0.121 176.732 176.600 0.017 0.000 1.047 145 K CA 1.745 58.002 56.287 -0.048 0.000 0.935 145 K CB -0.089 32.440 32.500 0.049 0.000 0.728 145 K HN 0.223 nan 8.250 nan 0.000 0.452 146 D N -0.371 120.164 120.400 0.224 0.000 2.360 146 D HA 0.067 4.708 4.640 0.002 0.000 0.210 146 D C 1.246 177.752 176.300 0.344 0.000 1.047 146 D CA 0.063 54.244 54.000 0.301 0.000 0.854 146 D CB -0.003 41.016 40.800 0.366 0.000 0.936 146 D HN 0.077 nan 8.370 nan 0.000 0.514 147 F N 1.684 121.645 119.950 0.018 0.000 2.120 147 F HA -0.193 4.335 4.527 0.001 0.000 0.300 147 F C 2.335 178.492 175.800 0.596 0.000 1.095 147 F CA 1.232 59.340 58.000 0.179 0.000 1.249 147 F CB -1.131 37.694 39.000 -0.291 0.000 0.995 147 F HN 0.348 nan 8.300 nan 0.000 0.480 148 H N -3.281 116.042 119.070 0.423 0.000 2.489 148 H HA -0.123 4.434 4.556 0.002 0.000 0.293 148 H C 1.912 177.452 175.328 0.353 0.000 1.066 148 H CA 1.389 57.660 56.048 0.370 0.000 1.305 148 H CB -0.944 28.836 29.762 0.030 0.000 1.386 148 H HN 0.349 nan 8.280 nan 0.000 0.551 149 F N 0.147 120.299 119.950 0.337 0.000 2.473 149 F HA 0.041 4.568 4.527 0.002 0.000 0.294 149 F C 0.856 176.692 175.800 0.061 0.000 1.103 149 F CA -0.770 57.275 58.000 0.076 0.000 1.442 149 F CB 0.135 39.153 39.000 0.030 0.000 1.097 149 F HN 0.106 nan 8.300 nan 0.000 0.547 150 Y N 1.795 122.152 120.300 0.096 0.000 2.610 150 Y HA -0.036 4.515 4.550 0.002 0.000 0.332 150 Y C 1.239 176.899 175.900 -0.399 0.000 1.201 150 Y CA 0.122 58.087 58.100 -0.224 0.000 1.465 150 Y CB 0.803 38.965 38.460 -0.496 0.000 1.283 150 Y HN 0.020 nan 8.280 nan 0.000 0.563 151 S N 1.949 116.976 115.700 -1.122 0.000 2.617 151 S HA 0.594 5.065 4.470 0.002 0.000 0.278 151 S C 0.282 174.267 174.600 -1.025 0.000 1.082 151 S CA 0.086 57.743 58.200 -0.906 0.000 1.228 151 S CB 0.451 63.389 63.200 -0.438 0.000 1.130 151 S HN 1.219 nan 8.310 nan 0.000 0.621 152 G N -0.549 107.427 108.800 -1.373 0.000 2.315 152 G HA2 0.575 4.536 3.960 0.002 0.000 0.294 152 G HA3 0.575 4.536 3.960 0.002 0.000 0.294 152 G C 0.013 174.681 174.900 -0.388 0.000 1.300 152 G CA 0.175 44.822 45.100 -0.755 0.000 0.843 152 G HN 1.535 nan 8.290 nan 0.000 0.527 153 G N -1.409 107.301 108.800 -0.151 0.000 2.796 153 G HA2 0.086 4.047 3.960 0.002 0.000 0.226 153 G HA3 0.086 4.047 3.960 0.002 0.000 0.226 153 G C -0.114 174.831 174.900 0.074 0.000 1.381 153 G CA -0.107 44.965 45.100 -0.047 0.000 0.867 153 G HN 1.356 nan 8.290 nan 0.000 0.552 154 I N 0.687 121.284 120.570 0.045 0.000 2.312 154 I HA 0.266 4.437 4.170 0.002 0.000 0.291 154 I C 0.208 176.442 176.117 0.195 0.000 1.031 154 I CA -0.576 60.769 61.300 0.076 0.000 1.293 154 I CB 1.065 39.078 38.000 0.022 0.000 1.403 154 I HN 0.514 nan 8.210 nan 0.000 0.484 155 Y N 6.930 127.277 120.300 0.078 0.000 2.393 155 Y HA 0.088 4.640 4.550 0.002 0.000 0.338 155 Y C 0.798 176.744 175.900 0.076 0.000 1.029 155 Y CA -1.160 56.979 58.100 0.066 0.000 1.239 155 Y CB 0.579 38.976 38.460 -0.106 0.000 1.170 155 Y HN 0.669 nan 8.280 nan 0.000 0.515 156 D N 2.304 122.514 120.400 -0.317 0.000 2.340 156 D HA 0.237 4.878 4.640 0.002 0.000 0.217 156 D C 1.487 177.507 176.300 -0.467 0.000 1.081 156 D CA 0.544 54.366 54.000 -0.297 0.000 0.842 156 D CB 0.266 41.005 40.800 -0.101 0.000 0.934 156 D HN 0.826 nan 8.370 nan 0.000 0.511 157 G N -0.921 107.219 108.800 -1.101 0.000 2.253 157 G HA2 -0.154 3.807 3.960 0.002 0.000 0.209 157 G HA3 -0.154 3.807 3.960 0.002 0.000 0.209 157 G C 1.206 175.989 174.900 -0.196 0.000 0.997 157 G CA 0.267 45.004 45.100 -0.606 0.000 0.640 157 G HN 0.930 nan 8.290 nan 0.000 0.496 158 G N 1.389 110.125 108.800 -0.108 0.000 2.678 158 G HA2 -0.486 3.475 3.960 0.002 0.000 0.362 158 G HA3 -0.486 3.475 3.960 0.002 0.000 0.362 158 G C 1.009 176.036 174.900 0.213 0.000 1.169 158 G CA 1.286 46.509 45.100 0.206 0.000 0.933 158 G HN 1.053 nan 8.290 nan 0.000 0.587 159 N N 0.646 119.525 118.700 0.300 0.000 2.449 159 N HA 0.044 4.785 4.740 0.002 0.000 0.191 159 N C 0.567 176.215 175.510 0.230 0.000 1.161 159 N CA 0.561 53.759 53.050 0.247 0.000 0.863 159 N CB -0.288 38.366 38.487 0.279 0.000 0.980 159 N HN 0.407 nan 8.380 nan 0.000 0.458 160 c N 0.410 119.168 118.600 0.263 0.000 2.652 160 c HA 0.403 4.974 4.570 0.002 0.000 0.412 160 c C 1.077 175.333 174.090 0.275 0.000 1.294 160 c CA -0.099 56.407 56.329 0.295 0.000 2.127 160 c CB 0.319 43.035 42.510 0.344 0.000 2.691 160 c HN 0.213 nan 8.230 nan 0.000 0.615 161 S N 0.852 116.673 115.700 0.203 0.000 2.542 161 S HA 0.364 4.835 4.470 0.002 0.000 0.276 161 S C -0.676 173.653 174.600 -0.452 0.000 1.148 161 S CA -0.388 57.796 58.200 -0.026 0.000 0.886 161 S CB 1.497 64.695 63.200 -0.002 0.000 1.109 161 S HN 0.902 nan 8.310 nan 0.000 0.458 162 S N 3.706 118.963 115.700 -0.738 0.000 2.552 162 S HA 0.336 4.807 4.470 0.002 0.000 0.289 162 S C -2.099 172.282 174.600 -0.365 0.000 1.304 162 S CA -0.571 57.148 58.200 -0.801 0.000 1.063 162 S CB -0.110 62.795 63.200 -0.492 0.000 0.848 162 S HN 0.563 nan 8.310 nan 0.000 0.499 163 P HA 0.244 nan 4.420 nan 0.000 0.286 163 P C -1.281 175.842 177.300 -0.295 0.000 1.269 163 P CA -0.420 62.492 63.100 -0.314 0.000 0.787 163 P CB 0.255 31.866 31.700 -0.147 0.000 0.920 164 Y N 0.769 121.048 120.300 -0.034 0.000 2.359 164 Y HA 0.396 4.946 4.550 0.001 0.000 0.330 164 Y C 1.777 177.651 175.900 -0.043 0.000 1.143 164 Y CA -0.108 57.977 58.100 -0.025 0.000 1.318 164 Y CB 0.501 38.951 38.460 -0.016 0.000 1.234 164 Y HN 0.443 nan 8.280 nan 0.000 0.522 165 G N 2.987 111.850 108.800 0.105 0.000 2.420 165 G HA2 0.497 4.458 3.960 0.002 0.000 0.284 165 G HA3 0.497 4.458 3.960 0.002 0.000 0.284 165 G C -0.646 174.244 174.900 -0.017 0.000 1.177 165 G CA -0.756 44.359 45.100 0.025 0.000 0.841 165 G HN 0.715 nan 8.290 nan 0.000 0.527 166 I N 2.083 122.619 120.570 -0.057 0.000 2.377 166 I HA 0.124 4.295 4.170 0.002 0.000 0.282 166 I C 0.099 176.066 176.117 -0.249 0.000 1.091 166 I CA -0.555 60.637 61.300 -0.180 0.000 1.207 166 I CB 0.697 38.620 38.000 -0.129 0.000 1.429 166 I HN 0.651 nan 8.210 nan 0.000 0.491 167 N N 2.822 121.381 118.700 -0.235 0.000 2.200 167 N HA 0.144 4.885 4.740 0.002 0.000 0.224 167 N C -0.086 175.354 175.510 -0.116 0.000 1.179 167 N CA -0.342 52.592 53.050 -0.193 0.000 0.877 167 N CB 0.300 38.684 38.487 -0.172 0.000 1.072 167 N HN 0.488 nan 8.380 nan 0.000 0.519 168 H N -1.313 117.528 119.070 -0.382 0.000 2.969 168 H HA 0.530 5.087 4.556 0.002 0.000 0.304 168 H C -2.093 172.937 175.328 -0.497 0.000 1.400 168 H CA -1.265 54.612 56.048 -0.286 0.000 1.182 168 H CB 0.537 30.049 29.762 -0.417 0.000 1.865 168 H HN -0.080 nan 8.280 nan 0.000 0.512 169 F N 1.522 121.002 119.950 -0.782 0.000 2.588 169 F HA 0.600 5.128 4.527 0.002 0.000 0.310 169 F C -0.367 175.039 175.800 -0.656 0.000 1.082 169 F CA -0.451 57.223 58.000 -0.544 0.000 0.929 169 F CB 1.968 40.759 39.000 -0.349 0.000 1.254 169 F HN 0.458 nan 8.300 nan 0.000 0.455 170 V N 0.284 120.099 119.914 -0.165 0.000 3.158 170 V HA 0.762 4.883 4.120 0.002 0.000 0.311 170 V C -1.789 174.322 176.094 0.029 0.000 1.181 170 V CA -1.149 61.090 62.300 -0.103 0.000 1.054 170 V CB 2.151 33.961 31.823 -0.021 0.000 1.085 170 V HN 0.627 nan 8.190 nan 0.000 0.446 171 L N 2.249 123.501 121.223 0.048 0.000 2.294 171 L HA 0.600 4.941 4.340 0.002 0.000 0.283 171 L C -0.586 176.375 176.870 0.152 0.000 1.015 171 L CA -0.412 54.492 54.840 0.106 0.000 0.831 171 L CB 0.950 43.068 42.059 0.098 0.000 1.217 171 L HN 0.574 nan 8.230 nan 0.000 0.420 172 I N 6.798 127.453 120.570 0.142 0.000 2.436 172 I HA 0.082 4.253 4.170 0.002 0.000 0.289 172 I C 1.147 177.449 176.117 0.308 0.000 1.083 172 I CA 0.091 61.500 61.300 0.182 0.000 1.372 172 I CB 1.105 39.087 38.000 -0.030 0.000 1.408 172 I HN 0.593 nan 8.210 nan 0.000 0.516 173 V N 3.501 123.666 119.914 0.419 0.000 3.578 173 V HA 0.724 4.845 4.120 0.002 0.000 0.290 173 V C 0.649 177.112 176.094 0.615 0.000 1.376 173 V CA 0.594 63.211 62.300 0.529 0.000 1.083 173 V CB 0.167 32.281 31.823 0.485 0.000 0.911 173 V HN 0.842 nan 8.190 nan 0.000 0.433 174 G N -0.063 109.081 108.800 0.572 0.000 2.325 174 G HA2 0.534 4.495 3.960 0.002 0.000 0.295 174 G HA3 0.534 4.495 3.960 0.002 0.000 0.295 174 G C -1.627 173.623 174.900 0.584 0.000 1.274 174 G CA -0.127 45.271 45.100 0.496 0.000 0.857 174 G HN 0.976 nan 8.290 nan 0.000 0.499 175 Y N -2.426 118.017 120.300 0.239 0.000 2.656 175 Y HA 0.874 5.426 4.550 0.003 0.000 0.334 175 Y C 0.188 175.927 175.900 -0.268 0.000 1.179 175 Y CA -0.641 57.436 58.100 -0.040 0.000 1.050 175 Y CB 1.217 39.573 38.460 -0.174 0.000 1.308 175 Y HN 1.732 nan 8.280 nan 0.000 0.456 176 G N -0.025 108.418 108.800 -0.595 0.000 2.561 176 G HA2 0.596 4.557 3.960 0.002 0.000 0.310 176 G HA3 0.596 4.557 3.960 0.002 0.000 0.310 176 G C -1.821 172.605 174.900 -0.790 0.000 1.292 176 G CA -0.835 43.894 45.100 -0.619 0.000 0.811 176 G HN 0.750 nan 8.290 nan 0.000 0.482 177 S N -1.050 114.485 115.700 -0.275 0.000 2.618 177 S HA 0.771 5.242 4.470 0.002 0.000 0.277 177 S C -1.385 173.364 174.600 0.248 0.000 1.138 177 S CA -0.620 57.583 58.200 0.005 0.000 0.844 177 S CB 2.347 65.535 63.200 -0.020 0.000 1.127 177 S HN 0.763 nan 8.310 nan 0.000 0.474 178 E N 1.087 121.416 120.200 0.215 0.000 2.428 178 E HA 0.217 4.568 4.350 0.002 0.000 0.307 178 E C -1.707 174.945 176.600 0.088 0.000 0.902 178 E CA -0.304 56.185 56.400 0.149 0.000 0.799 178 E CB 0.458 30.248 29.700 0.150 0.000 1.351 178 E HN 0.608 nan 8.360 nan 0.000 0.392 179 D N 3.509 123.941 120.400 0.053 0.000 2.708 179 D HA -0.202 4.439 4.640 0.002 0.000 0.236 179 D C 0.684 177.003 176.300 0.032 0.000 1.146 179 D CA 1.807 55.827 54.000 0.034 0.000 0.662 179 D CB -1.165 39.652 40.800 0.027 0.000 1.059 179 D HN 1.042 nan 8.370 nan 0.000 0.428 180 G N -1.722 107.096 108.800 0.030 0.000 2.155 180 G HA2 -0.310 3.651 3.960 0.002 0.000 0.257 180 G HA3 -0.310 3.651 3.960 0.002 0.000 0.257 180 G C 0.326 175.240 174.900 0.024 0.000 0.983 180 G CA 0.337 45.448 45.100 0.018 0.000 0.676 180 G HN 0.596 nan 8.290 nan 0.000 0.528 181 V N 1.666 121.612 119.914 0.054 0.000 2.357 181 V HA 0.394 4.515 4.120 0.002 0.000 0.284 181 V C -0.275 175.881 176.094 0.104 0.000 1.018 181 V CA -1.112 61.231 62.300 0.073 0.000 0.841 181 V CB 1.602 33.481 31.823 0.094 0.000 0.991 181 V HN 0.252 nan 8.190 nan 0.000 0.437 182 D N 4.433 124.843 120.400 0.017 0.000 2.302 182 D HA 0.483 5.124 4.640 0.002 0.000 0.248 182 D C -0.596 175.689 176.300 -0.026 0.000 1.094 182 D CA 0.313 54.259 54.000 -0.091 0.000 0.897 182 D CB 1.677 42.360 40.800 -0.194 0.000 1.200 182 D HN 0.618 nan 8.370 nan 0.000 0.429 183 Y N -1.973 118.268 120.300 -0.098 0.000 2.597 183 Y HA 0.617 5.168 4.550 0.002 0.000 0.340 183 Y C -1.455 174.432 175.900 -0.021 0.000 1.097 183 Y CA -1.597 56.473 58.100 -0.050 0.000 1.037 183 Y CB 0.698 39.197 38.460 0.065 0.000 1.305 183 Y HN 0.278 nan 8.280 nan 0.000 0.463 184 W N 2.143 123.649 121.300 0.343 0.000 2.449 184 W HA 0.705 5.366 4.660 0.001 0.000 0.331 184 W C -0.777 176.000 176.519 0.430 0.000 1.119 184 W CA -0.825 56.712 57.345 0.319 0.000 1.240 184 W CB 1.546 31.163 29.460 0.262 0.000 1.251 184 W HN 0.360 nan 8.180 nan 0.000 0.576 185 I N 3.658 124.630 120.570 0.669 0.000 2.307 185 I HA 0.393 4.564 4.170 0.002 0.000 0.289 185 I C 0.135 176.557 176.117 0.509 0.000 1.021 185 I CA -0.535 61.089 61.300 0.539 0.000 1.224 185 I CB 0.322 38.569 38.000 0.411 0.000 1.376 185 I HN 0.407 nan 8.210 nan 0.000 0.470 186 A N 7.038 130.131 122.820 0.456 0.000 2.318 186 A HA 0.469 4.790 4.320 0.002 0.000 0.324 186 A C -0.344 177.403 177.584 0.272 0.000 1.170 186 A CA -0.722 51.518 52.037 0.338 0.000 0.810 186 A CB 0.972 20.118 19.000 0.244 0.000 1.198 186 A HN 0.706 nan 8.150 nan 0.000 0.484 187 K N 2.523 122.976 120.400 0.089 0.000 2.276 187 K HA 0.230 4.551 4.320 0.002 0.000 0.285 187 K C -0.329 176.138 176.600 -0.222 0.000 1.062 187 K CA -0.348 55.707 56.287 -0.387 0.000 0.918 187 K CB 0.394 32.699 32.500 -0.326 0.000 1.055 187 K HN 0.793 nan 8.250 nan 0.000 0.477 188 N N 0.797 119.343 118.700 -0.255 0.000 2.530 188 N HA 0.231 4.972 4.740 0.002 0.000 0.283 188 N C -0.926 174.434 175.510 -0.251 0.000 1.238 188 N CA -0.585 52.311 53.050 -0.258 0.000 0.971 188 N CB 1.452 39.663 38.487 -0.460 0.000 1.195 188 N HN 0.479 nan 8.380 nan 0.000 0.583 189 S N -0.450 115.085 115.700 -0.274 0.000 2.558 189 S HA 0.295 4.766 4.470 0.002 0.000 0.238 189 S C -0.969 173.620 174.600 -0.019 0.000 1.183 189 S CA -0.667 57.391 58.200 -0.236 0.000 1.185 189 S CB -0.615 62.288 63.200 -0.495 0.000 1.003 189 S HN 0.529 nan 8.310 nan 0.000 0.478 190 W N 2.036 123.144 121.300 -0.319 0.000 2.390 190 W HA 0.655 5.317 4.660 0.002 0.000 0.397 190 W C 0.973 177.647 176.519 0.258 0.000 0.839 190 W CA -0.688 56.545 57.345 -0.186 0.000 2.576 190 W CB -0.113 29.017 29.460 -0.551 0.000 1.346 190 W HN 0.803 nan 8.180 nan 0.000 0.708 191 G N 0.623 109.695 108.800 0.454 0.000 2.705 191 G HA2 -0.285 3.676 3.960 0.002 0.000 0.686 191 G HA3 -0.285 3.676 3.960 0.002 0.000 0.686 191 G C 0.551 175.607 174.900 0.259 0.000 1.285 191 G CA -0.134 45.145 45.100 0.298 0.000 0.800 191 G HN 0.262 nan 8.290 nan 0.000 0.611 192 E N -0.424 119.879 120.200 0.173 0.000 2.274 192 E HA -0.084 4.267 4.350 0.002 0.000 0.194 192 E C 1.514 178.230 176.600 0.193 0.000 0.996 192 E CA 1.160 57.673 56.400 0.188 0.000 0.840 192 E CB 0.018 29.799 29.700 0.136 0.000 0.772 192 E HN 0.517 nan 8.360 nan 0.000 0.491 193 D N -0.159 120.342 120.400 0.170 0.000 2.277 193 D HA -0.100 4.541 4.640 0.002 0.000 0.208 193 D C 0.158 176.585 176.300 0.212 0.000 0.962 193 D CA 0.347 54.432 54.000 0.143 0.000 0.865 193 D CB -0.149 40.703 40.800 0.087 0.000 0.939 193 D HN 0.234 nan 8.370 nan 0.000 0.510 194 W N 1.966 123.340 121.300 0.125 0.000 2.202 194 W HA 0.348 5.009 4.660 0.001 0.000 0.332 194 W C 1.370 177.969 176.519 0.134 0.000 1.263 194 W CA 1.015 58.457 57.345 0.162 0.000 1.223 194 W CB 0.548 30.174 29.460 0.276 0.000 1.128 194 W HN 0.229 nan 8.180 nan 0.000 0.573 195 G N 3.929 112.248 108.800 -0.801 0.000 2.614 195 G HA2 -0.358 3.603 3.960 0.002 0.000 0.303 195 G HA3 -0.358 3.603 3.960 0.002 0.000 0.303 195 G C -0.253 174.485 174.900 -0.270 0.000 1.270 195 G CA 0.547 45.177 45.100 -0.784 0.000 0.988 195 G HN 0.863 nan 8.290 nan 0.000 0.551 196 I N 1.959 122.505 120.570 -0.040 0.000 2.268 196 I HA 0.236 4.407 4.170 0.002 0.000 0.290 196 I C -0.026 176.192 176.117 0.168 0.000 1.125 196 I CA 0.161 61.478 61.300 0.028 0.000 1.236 196 I CB 0.283 38.313 38.000 0.049 0.000 1.469 196 I HN 0.472 nan 8.210 nan 0.000 0.512 197 D N 4.802 125.288 120.400 0.142 0.000 2.772 197 D HA -0.201 4.441 4.640 0.002 0.000 0.233 197 D C 1.172 177.694 176.300 0.371 0.000 1.143 197 D CA 1.409 55.537 54.000 0.213 0.000 0.700 197 D CB -1.010 39.892 40.800 0.170 0.000 1.076 197 D HN 1.039 nan 8.370 nan 0.000 0.430 198 G N -1.519 107.516 108.800 0.392 0.000 2.175 198 G HA2 -0.343 3.618 3.960 0.002 0.000 0.244 198 G HA3 -0.343 3.618 3.960 0.002 0.000 0.244 198 G C 0.063 175.190 174.900 0.378 0.000 0.982 198 G CA 0.431 45.791 45.100 0.435 0.000 0.641 198 G HN 0.486 nan 8.290 nan 0.000 0.527 199 Y N -0.687 119.805 120.300 0.321 0.000 2.567 199 Y HA 0.781 5.332 4.550 0.002 0.000 0.333 199 Y C 0.402 176.446 175.900 0.240 0.000 1.106 199 Y CA -0.978 57.290 58.100 0.280 0.000 1.157 199 Y CB 1.941 40.512 38.460 0.185 0.000 1.277 199 Y HN 0.244 nan 8.280 nan 0.000 0.490 200 I N 1.732 122.490 120.570 0.313 0.000 2.533 200 I HA 0.485 4.656 4.170 0.002 0.000 0.290 200 I C -1.245 174.916 176.117 0.073 0.000 1.056 200 I CA -0.863 60.415 61.300 -0.035 0.000 1.057 200 I CB 1.323 38.998 38.000 -0.543 0.000 1.240 200 I HN 0.618 nan 8.210 nan 0.000 0.423 201 R N 7.693 128.230 120.500 0.062 0.000 2.221 201 R HA 0.555 4.896 4.340 0.002 0.000 0.327 201 R C -1.013 175.387 176.300 0.166 0.000 1.033 201 R CA -0.432 55.740 56.100 0.121 0.000 0.887 201 R CB 1.041 31.232 30.300 -0.183 0.000 1.057 201 R HN 0.547 nan 8.270 nan 0.000 0.455 202 I N 2.783 123.544 120.570 0.319 0.000 2.339 202 I HA 0.139 4.310 4.170 0.002 0.000 0.290 202 I C 0.492 176.808 176.117 0.331 0.000 0.994 202 I CA -0.654 60.843 61.300 0.328 0.000 1.191 202 I CB 1.603 39.839 38.000 0.394 0.000 1.343 202 I HN 0.447 nan 8.210 nan 0.000 0.458 203 Q N 7.026 126.947 119.800 0.201 0.000 2.395 203 Q HA 0.166 4.507 4.340 0.002 0.000 0.271 203 Q C -0.439 175.627 176.000 0.109 0.000 1.026 203 Q CA 0.087 55.974 55.803 0.140 0.000 0.900 203 Q CB 0.843 29.619 28.738 0.064 0.000 1.266 203 Q HN 0.670 nan 8.270 nan 0.000 0.430 204 R N 1.910 122.406 120.500 -0.007 0.000 2.919 204 R HA 0.457 4.798 4.340 0.002 0.000 0.260 204 R C -0.428 175.839 176.300 -0.055 0.000 1.067 204 R CA -0.775 55.287 56.100 -0.064 0.000 1.003 204 R CB 0.692 30.720 30.300 -0.453 0.000 1.192 204 R HN 0.769 nan 8.270 nan 0.000 0.488 205 N N -0.294 118.393 118.700 -0.022 0.000 2.735 205 N HA -0.177 4.564 4.740 0.002 0.000 0.248 205 N C 0.530 176.042 175.510 0.004 0.000 1.083 205 N CA 1.550 54.590 53.050 -0.016 0.000 0.703 205 N CB -1.349 37.103 38.487 -0.059 0.000 1.005 205 N HN 0.935 nan 8.380 nan 0.000 0.550 206 T N -4.307 110.261 114.554 0.023 0.000 3.085 206 T HA 0.304 4.655 4.350 0.002 0.000 0.263 206 T C 1.601 176.319 174.700 0.030 0.000 1.127 206 T CA 1.605 63.718 62.100 0.023 0.000 1.103 206 T CB 0.501 69.382 68.868 0.022 0.000 0.921 206 T HN 0.756 nan 8.240 nan 0.000 0.510 207 G N 1.238 110.060 108.800 0.037 0.000 2.339 207 G HA2 -0.220 3.741 3.960 0.002 0.000 0.209 207 G HA3 -0.220 3.741 3.960 0.002 0.000 0.209 207 G C 0.015 174.949 174.900 0.057 0.000 1.015 207 G CA -0.154 44.971 45.100 0.041 0.000 0.635 207 G HN 0.682 nan 8.290 nan 0.000 0.499 208 N N 1.433 120.174 118.700 0.069 0.000 2.470 208 N HA 0.290 5.031 4.740 0.002 0.000 0.268 208 N C 1.565 177.132 175.510 0.095 0.000 1.136 208 N CA 0.037 53.143 53.050 0.093 0.000 0.961 208 N CB 1.360 39.921 38.487 0.123 0.000 1.067 208 N HN 0.284 nan 8.380 nan 0.000 0.468 209 L N 5.482 126.766 121.223 0.101 0.000 2.043 209 L HA -0.144 4.197 4.340 0.002 0.000 0.212 209 L C 1.712 178.657 176.870 0.125 0.000 1.075 209 L CA 1.819 56.723 54.840 0.106 0.000 0.752 209 L CB -0.357 41.764 42.059 0.103 0.000 0.891 209 L HN 0.692 nan 8.230 nan 0.000 0.432 210 L N -0.536 120.767 121.223 0.134 0.000 2.552 210 L HA 0.217 4.558 4.340 0.002 0.000 0.227 210 L C 1.309 178.194 176.870 0.025 0.000 1.146 210 L CA 0.222 55.133 54.840 0.118 0.000 0.858 210 L CB -1.277 40.877 42.059 0.160 0.000 0.969 210 L HN 0.574 nan 8.230 nan 0.000 0.451 211 G N -0.180 108.640 108.800 0.034 0.000 2.796 211 G HA2 -0.248 3.713 3.960 0.002 0.000 0.226 211 G HA3 -0.248 3.713 3.960 0.002 0.000 0.226 211 G C -0.337 174.510 174.900 -0.088 0.000 1.381 211 G CA -0.643 44.477 45.100 0.033 0.000 0.867 211 G HN -0.128 nan 8.290 nan 0.000 0.552 212 V N 0.639 120.542 119.914 -0.018 0.000 2.509 212 V HA 0.221 4.342 4.120 0.002 0.000 0.297 212 V C 1.876 177.886 176.094 -0.140 0.000 1.014 212 V CA 1.066 63.323 62.300 -0.072 0.000 1.127 212 V CB 0.010 31.830 31.823 -0.006 0.000 0.925 212 V HN 1.953 nan 8.190 nan 0.000 0.480 213 c N 4.018 122.455 118.600 -0.273 0.000 4.233 213 c HA -0.202 4.369 4.570 0.002 0.000 0.292 213 c C 1.708 175.491 174.090 -0.511 0.000 1.469 213 c CA 0.754 56.909 56.329 -0.290 0.000 2.013 213 c CB -2.420 40.148 42.510 0.097 0.000 1.282 213 c HN 1.926 nan 8.230 nan 0.000 0.796 214 G N -0.256 108.057 108.800 -0.812 0.000 2.143 214 G HA2 -0.357 3.604 3.960 0.002 0.000 0.248 214 G HA3 -0.357 3.604 3.960 0.002 0.000 0.248 214 G C 0.538 175.404 174.900 -0.056 0.000 0.991 214 G CA 0.903 45.751 45.100 -0.421 0.000 0.689 214 G HN 1.385 nan 8.290 nan 0.000 0.522 215 M N -1.437 118.137 119.600 -0.044 0.000 2.539 215 M HA 0.170 4.651 4.480 0.002 0.000 0.261 215 M C 1.611 177.958 176.300 0.078 0.000 1.069 215 M CA 2.060 57.376 55.300 0.027 0.000 1.081 215 M CB -0.302 32.316 32.600 0.029 0.000 1.412 215 M HN 0.035 nan 8.290 nan 0.000 0.482 216 N N -0.204 118.565 118.700 0.116 0.000 2.422 216 N HA -0.040 4.701 4.740 0.002 0.000 0.181 216 N C 1.278 176.920 175.510 0.221 0.000 1.080 216 N CA 0.609 53.753 53.050 0.157 0.000 0.893 216 N CB -0.446 38.140 38.487 0.165 0.000 0.973 216 N HN 0.503 nan 8.380 nan 0.000 0.456 217 Y N 0.583 120.958 120.300 0.125 0.000 2.049 217 Y HA -0.064 4.487 4.550 0.001 0.000 0.277 217 Y C 0.084 176.141 175.900 0.261 0.000 1.143 217 Y CA 1.253 59.455 58.100 0.169 0.000 1.115 217 Y CB -0.137 38.429 38.460 0.177 0.000 0.975 217 Y HN -0.073 nan 8.280 nan 0.000 0.487 218 F N 1.118 121.026 119.950 -0.069 0.000 2.532 218 F HA 0.662 5.191 4.527 0.003 0.000 0.365 218 F C -0.435 175.505 175.800 0.234 0.000 1.112 218 F CA -1.850 56.113 58.000 -0.061 0.000 1.082 218 F CB 0.081 39.117 39.000 0.060 0.000 1.319 218 F HN 0.093 nan 8.300 nan 0.000 0.457 219 A N 3.239 126.371 122.820 0.520 0.000 2.312 219 A HA 0.800 5.121 4.320 0.002 0.000 0.328 219 A C -0.555 177.164 177.584 0.225 0.000 1.158 219 A CA -0.430 51.806 52.037 0.332 0.000 0.821 219 A CB 1.296 20.423 19.000 0.212 0.000 1.170 219 A HN 0.646 nan 8.150 nan 0.000 0.490 220 S N 0.171 115.911 115.700 0.067 0.000 2.533 220 S HA 0.758 5.229 4.470 0.002 0.000 0.271 220 S C -1.625 173.127 174.600 0.254 0.000 1.143 220 S CA -0.483 57.700 58.200 -0.028 0.000 0.891 220 S CB 0.932 63.874 63.200 -0.431 0.000 1.105 220 S HN 1.366 nan 8.310 nan 0.000 0.468 221 Y N 0.969 121.271 120.300 0.004 0.000 2.581 221 Y HA 0.789 5.340 4.550 0.001 0.000 0.337 221 Y C -3.203 172.272 175.900 -0.709 0.000 1.108 221 Y CA -2.475 55.434 58.100 -0.318 0.000 1.033 221 Y CB 0.775 39.103 38.460 -0.220 0.000 1.318 221 Y HN 0.395 nan 8.280 nan 0.000 0.459 222 P HA 0.444 nan 4.420 nan 0.000 0.282 222 P C -0.830 176.355 177.300 -0.192 0.000 1.249 222 P CA -0.100 62.585 63.100 -0.691 0.000 0.806 222 P CB 2.192 33.501 31.700 -0.652 0.000 0.984 223 I N 3.406 123.913 120.570 -0.104 0.000 2.389 223 I HA 0.442 4.613 4.170 0.002 0.000 0.288 223 I C 0.109 176.227 176.117 0.002 0.000 0.999 223 I CA -0.711 60.591 61.300 0.003 0.000 1.129 223 I CB 1.306 39.316 38.000 0.016 0.000 1.288 223 I HN 0.127 nan 8.210 nan 0.000 0.444 224 I N 4.848 125.427 120.570 0.014 0.000 2.478 224 I HA 0.337 4.508 4.170 0.002 0.000 0.287 224 I C 0.405 176.534 176.117 0.021 0.000 1.042 224 I CA -0.628 60.683 61.300 0.019 0.000 1.067 224 I CB 1.877 39.894 38.000 0.028 0.000 1.233 224 I HN 0.641 nan 8.210 nan 0.000 0.431 225 E N 4.294 124.508 120.200 0.022 0.000 2.344 225 E HA 0.483 4.835 4.350 0.002 0.000 0.270 225 E C 0.371 176.981 176.600 0.017 0.000 1.021 225 E CA -0.284 56.129 56.400 0.021 0.000 0.887 225 E CB 0.322 30.034 29.700 0.019 0.000 0.997 225 E HN 0.679 nan 8.360 nan 0.000 0.429 226 K N 0.984 121.394 120.400 0.017 0.000 2.518 226 K HA 0.516 4.837 4.320 0.002 0.000 0.276 226 K C 0.821 177.426 176.600 0.009 0.000 0.974 226 K CA 0.431 56.725 56.287 0.012 0.000 0.986 226 K CB -0.445 32.068 32.500 0.021 0.000 0.901 226 K HN 1.646 nan 8.250 nan 0.000 0.497 227 S N 0.812 116.513 115.700 0.001 0.000 2.565 227 S HA 0.542 5.013 4.470 0.002 0.000 0.276 227 S C 0.729 175.334 174.600 0.008 0.000 1.326 227 S CA 0.147 58.349 58.200 0.003 0.000 1.045 227 S CB 0.009 63.204 63.200 -0.008 0.000 0.918 227 S HN 1.315 nan 8.310 nan 0.000 0.505 228 E N 0.000 120.206 120.200 0.010 0.000 2.725 228 E HA 0.000 4.351 4.350 0.002 0.000 0.291 228 E CA 0.000 56.407 56.400 0.012 0.000 0.976 228 E CB 0.000 29.707 29.700 0.011 0.000 0.812 228 E HN 0.000 nan 8.360 nan 0.000 0.440