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 3otl_1_A DATA FIRST_RESID 2 DATA SEQUENCE TIRSAEHATL VIERHLKAPI ARVFRAWSAP EAKRQWFACH GEWQALDYGL DATA SEQUENCE DFRPGGTERN YVADTDGLLH AYDAHYIDIV PNARIIYAYE XKLGETRISA DATA SEQUENCE SLTTVAFEAE PGGTKXVFTE QVVFLDGYAD NGARLQGTEI GLDNLELFLE DATA SEQUENCE REE 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.704 174.700 0.007 0.000 1.109 2 T CA 0.000 62.103 62.100 0.005 0.000 1.349 2 T CB 0.000 68.871 68.868 0.005 0.000 0.612 3 I N 3.919 124.495 120.570 0.010 0.000 2.421 3 I HA 0.368 4.538 4.170 0.000 0.000 0.291 3 I C 0.149 176.275 176.117 0.015 0.000 1.089 3 I CA -0.669 60.638 61.300 0.012 0.000 1.354 3 I CB 0.368 38.376 38.000 0.012 0.000 1.413 3 I HN 0.240 nan 8.210 nan 0.000 0.513 4 R N 5.168 125.676 120.500 0.014 0.000 2.340 4 R HA 0.500 4.840 4.340 0.000 0.000 0.300 4 R C -0.111 176.201 176.300 0.020 0.000 1.069 4 R CA -0.270 55.839 56.100 0.015 0.000 0.984 4 R CB 1.226 31.533 30.300 0.011 0.000 1.003 4 R HN 0.795 nan 8.270 nan 0.000 0.459 5 S N -0.107 115.607 115.700 0.023 0.000 2.588 5 S HA 0.844 5.314 4.470 0.000 0.000 0.269 5 S C -1.417 173.195 174.600 0.019 0.000 1.157 5 S CA -0.921 57.295 58.200 0.027 0.000 0.824 5 S CB 2.287 65.507 63.200 0.032 0.000 1.126 5 S HN 0.660 nan 8.310 nan 0.000 0.464 6 A N 0.527 123.354 122.820 0.011 0.000 2.427 6 A HA 0.800 5.120 4.320 0.000 0.000 0.298 6 A C -1.013 176.532 177.584 -0.066 0.000 1.036 6 A CA -0.476 51.525 52.037 -0.060 0.000 0.701 6 A CB 1.574 20.516 19.000 -0.096 0.000 1.250 6 A HN 0.906 nan 8.150 nan 0.000 0.412 7 E N 1.946 122.093 120.200 -0.088 0.000 2.199 7 E HA 0.533 4.883 4.350 0.000 0.000 0.265 7 E C -1.318 175.228 176.600 -0.089 0.000 0.882 7 E CA -0.526 55.881 56.400 0.012 0.000 0.759 7 E CB 0.922 30.710 29.700 0.148 0.000 1.148 7 E HN 0.819 nan 8.360 nan 0.000 0.412 8 H N 1.413 120.531 119.070 0.080 0.000 2.479 8 H HA 0.765 5.321 4.556 0.000 0.000 0.335 8 H C -0.526 174.842 175.328 0.066 0.000 1.142 8 H CA -0.154 55.909 56.048 0.026 0.000 1.234 8 H CB 1.994 31.755 29.762 -0.001 0.000 1.503 8 H HN 0.574 nan 8.280 nan 0.000 0.510 9 A N 1.293 124.204 122.820 0.151 0.000 2.609 9 A HA 0.669 4.989 4.320 0.000 0.000 0.291 9 A C -1.065 176.578 177.584 0.099 0.000 1.096 9 A CA -0.759 51.368 52.037 0.150 0.000 0.684 9 A CB 1.459 20.602 19.000 0.240 0.000 1.282 9 A HN 0.603 nan 8.150 nan 0.000 0.412 10 T N 1.540 116.152 114.554 0.098 0.000 2.847 10 T HA 0.548 4.898 4.350 0.000 0.000 0.291 10 T C -1.137 173.624 174.700 0.103 0.000 0.998 10 T CA -0.168 61.978 62.100 0.077 0.000 0.967 10 T CB 0.475 69.371 68.868 0.047 0.000 0.954 10 T HN 0.395 nan 8.240 nan 0.000 0.441 11 L N 3.640 124.942 121.223 0.131 0.000 2.309 11 L HA 0.705 5.045 4.340 0.000 0.000 0.282 11 L C -0.258 176.708 176.870 0.161 0.000 1.036 11 L CA -0.666 54.272 54.840 0.162 0.000 0.806 11 L CB 1.599 43.792 42.059 0.223 0.000 1.220 11 L HN 0.363 nan 8.230 nan 0.000 0.429 12 V N 4.527 124.524 119.914 0.138 0.000 2.487 12 V HA 0.546 4.666 4.120 0.000 0.000 0.298 12 V C -0.191 175.986 176.094 0.138 0.000 1.028 12 V CA -0.453 61.926 62.300 0.133 0.000 0.860 12 V CB 1.896 33.768 31.823 0.081 0.000 0.991 12 V HN 0.528 nan 8.190 nan 0.000 0.427 13 I N 3.681 124.356 120.570 0.174 0.000 2.465 13 I HA 0.501 4.671 4.170 0.000 0.000 0.291 13 I C -0.268 175.909 176.117 0.101 0.000 1.014 13 I CA -0.372 61.003 61.300 0.124 0.000 1.093 13 I CB 2.175 40.232 38.000 0.096 0.000 1.267 13 I HN 0.684 nan 8.210 nan 0.000 0.431 14 E N 6.581 126.827 120.200 0.076 0.000 2.155 14 E HA 0.442 4.792 4.350 0.000 0.000 0.264 14 E C -1.143 175.503 176.600 0.077 0.000 0.886 14 E CA -0.800 55.634 56.400 0.057 0.000 0.752 14 E CB 1.048 30.801 29.700 0.089 0.000 1.133 14 E HN 0.371 nan 8.360 nan 0.000 0.414 15 R N 2.661 123.168 120.500 0.012 0.000 2.637 15 R HA 0.405 4.745 4.340 0.000 0.000 0.291 15 R C -1.272 175.009 176.300 -0.031 0.000 0.963 15 R CA -0.956 55.173 56.100 0.048 0.000 0.901 15 R CB 1.346 31.655 30.300 0.016 0.000 1.160 15 R HN 0.627 nan 8.270 nan 0.000 0.457 16 H N 1.734 120.813 119.070 0.015 0.000 2.466 16 H HA 0.486 5.042 4.556 0.000 0.000 0.338 16 H C -0.325 175.016 175.328 0.022 0.000 1.091 16 H CA -0.335 55.725 56.048 0.021 0.000 1.207 16 H CB 1.394 31.167 29.762 0.018 0.000 1.466 16 H HN 0.187 nan 8.280 nan 0.000 0.493 17 L N 2.655 123.939 121.223 0.103 0.000 2.346 17 L HA 0.418 4.758 4.340 0.000 0.000 0.274 17 L C 0.211 177.126 176.870 0.075 0.000 1.007 17 L CA -1.177 53.707 54.840 0.074 0.000 0.818 17 L CB 1.472 43.568 42.059 0.062 0.000 1.284 17 L HN 0.410 nan 8.230 nan 0.000 0.424 18 K N 2.785 123.216 120.400 0.052 0.000 3.006 18 K HA 0.502 4.822 4.320 0.000 0.000 0.262 18 K C -0.502 176.118 176.600 0.034 0.000 1.289 18 K CA -0.043 56.269 56.287 0.042 0.000 1.245 18 K CB 0.198 32.713 32.500 0.025 0.000 1.614 18 K HN 0.637 nan 8.250 nan 0.000 0.322 19 A N 1.613 124.463 122.820 0.049 0.000 2.572 19 A HA 0.636 4.956 4.320 0.000 0.000 0.295 19 A C -2.801 174.822 177.584 0.065 0.000 1.072 19 A CA -1.451 50.615 52.037 0.047 0.000 0.691 19 A CB 1.784 20.813 19.000 0.048 0.000 1.291 19 A HN 0.003 nan 8.150 nan 0.000 0.404 20 P HA 0.205 nan 4.420 nan 0.000 0.274 20 P C 0.790 178.140 177.300 0.084 0.000 1.237 20 P CA -0.299 62.837 63.100 0.061 0.000 0.793 20 P CB 0.806 32.531 31.700 0.042 0.000 0.977 21 I N 2.255 122.875 120.570 0.082 0.000 2.286 21 I HA -0.229 3.941 4.170 0.000 0.000 0.248 21 I C 2.169 178.338 176.117 0.086 0.000 1.115 21 I CA 1.762 63.126 61.300 0.106 0.000 1.392 21 I CB -1.375 36.673 38.000 0.079 0.000 1.065 21 I HN 0.446 nan 8.210 nan 0.000 0.418 22 A N 0.159 123.008 122.820 0.049 0.000 1.933 22 A HA -0.229 4.091 4.320 0.000 0.000 0.218 22 A C 2.573 180.219 177.584 0.103 0.000 1.175 22 A CA 1.829 53.895 52.037 0.047 0.000 0.628 22 A CB -0.664 18.348 19.000 0.020 0.000 0.814 22 A HN 0.474 nan 8.150 nan 0.000 0.444 23 R N -0.610 119.948 120.500 0.097 0.000 2.090 23 R HA -0.041 4.299 4.340 0.000 0.000 0.228 23 R C 1.921 178.317 176.300 0.160 0.000 1.110 23 R CA 1.425 57.591 56.100 0.110 0.000 0.973 23 R CB -0.327 30.017 30.300 0.074 0.000 0.869 23 R HN 0.293 nan 8.270 nan 0.000 0.440 24 V N 0.516 120.539 119.914 0.181 0.000 2.295 24 V HA -0.248 3.872 4.120 0.000 0.000 0.246 24 V C 1.962 178.240 176.094 0.307 0.000 1.049 24 V CA 1.906 64.364 62.300 0.264 0.000 1.024 24 V CB -0.602 31.419 31.823 0.329 0.000 0.648 24 V HN 0.300 nan 8.190 nan 0.000 0.447 25 F N 0.731 120.659 119.950 -0.036 0.000 2.171 25 F HA -0.137 4.390 4.527 0.000 0.000 0.300 25 F C 2.641 178.415 175.800 -0.043 0.000 1.090 25 F CA 1.866 59.700 58.000 -0.278 0.000 1.293 25 F CB -0.232 38.494 39.000 -0.457 0.000 1.013 25 F HN -0.087 nan 8.300 nan 0.000 0.486 26 R N 0.293 120.892 120.500 0.166 0.000 2.120 26 R HA -0.151 4.189 4.340 0.000 0.000 0.234 26 R C 2.170 178.506 176.300 0.060 0.000 1.123 26 R CA 1.142 57.298 56.100 0.093 0.000 0.975 26 R CB -0.534 29.838 30.300 0.120 0.000 0.866 26 R HN 0.340 nan 8.270 nan 0.000 0.446 27 A N -0.588 122.327 122.820 0.158 0.000 2.121 27 A HA -0.139 4.181 4.320 0.000 0.000 0.218 27 A C 1.205 178.857 177.584 0.113 0.000 1.154 27 A CA 0.812 52.940 52.037 0.152 0.000 0.679 27 A CB -0.501 18.574 19.000 0.125 0.000 0.795 27 A HN 0.509 nan 8.150 nan 0.000 0.458 28 W N -0.258 120.958 121.300 -0.139 0.000 2.683 28 W HA 0.051 4.711 4.660 0.000 0.000 0.267 28 W C 2.646 178.698 176.519 -0.778 0.000 1.243 28 W CA 0.908 58.090 57.345 -0.272 0.000 1.380 28 W CB -0.229 29.067 29.460 -0.273 0.000 1.063 28 W HN 0.376 nan 8.180 nan 0.000 0.599 29 S N -0.149 115.076 115.700 -0.791 0.000 2.478 29 S HA 0.342 4.812 4.470 0.000 0.000 0.222 29 S C 1.040 175.250 174.600 -0.650 0.000 1.008 29 S CA 0.223 57.560 58.200 -1.437 0.000 0.928 29 S CB -0.371 62.309 63.200 -0.867 0.000 0.781 29 S HN -0.015 nan 8.310 nan 0.000 0.518 30 A N 2.747 125.376 122.820 -0.319 0.000 2.260 30 A HA 0.675 4.995 4.320 0.000 0.000 0.312 30 A C -1.540 175.966 177.584 -0.130 0.000 1.321 30 A CA -1.840 50.107 52.037 -0.150 0.000 0.928 30 A CB 0.645 19.612 19.000 -0.055 0.000 1.158 30 A HN 0.171 nan 8.150 nan 0.000 0.542 31 P HA -0.201 nan 4.420 nan 0.000 0.216 31 P C 1.111 178.405 177.300 -0.010 0.000 1.154 31 P CA 1.336 64.433 63.100 -0.006 0.000 0.865 31 P CB 0.357 32.062 31.700 0.008 0.000 0.789 32 E N -1.150 119.035 120.200 -0.025 0.000 2.274 32 E HA -0.024 4.326 4.350 0.000 0.000 0.194 32 E C 1.964 178.518 176.600 -0.078 0.000 0.996 32 E CA 0.982 57.364 56.400 -0.029 0.000 0.840 32 E CB -0.662 29.043 29.700 0.007 0.000 0.772 32 E HN 0.185 nan 8.360 nan 0.000 0.491 33 A N 1.296 124.057 122.820 -0.097 0.000 1.874 33 A HA -0.126 4.194 4.320 0.000 0.000 0.214 33 A C 2.158 179.445 177.584 -0.494 0.000 1.189 33 A CA 1.500 53.414 52.037 -0.206 0.000 0.615 33 A CB -0.280 18.693 19.000 -0.046 0.000 0.830 33 A HN 0.130 nan 8.150 nan 0.000 0.443 34 K N -0.241 119.888 120.400 -0.452 0.000 2.097 34 K HA -0.152 4.168 4.320 0.000 0.000 0.206 34 K C 2.299 178.275 176.600 -1.041 0.000 1.049 34 K CA 1.321 57.094 56.287 -0.857 0.000 0.933 34 K CB -0.192 31.926 32.500 -0.637 0.000 0.717 34 K HN 0.418 nan 8.250 nan 0.000 0.442 35 R N 0.846 120.901 120.500 -0.742 0.000 2.103 35 R HA -0.210 4.130 4.340 0.000 0.000 0.242 35 R C 2.038 177.976 176.300 -0.604 0.000 1.142 35 R CA 2.076 57.667 56.100 -0.849 0.000 0.960 35 R CB -0.151 29.890 30.300 -0.432 0.000 0.858 35 R HN 0.393 nan 8.270 nan 0.000 0.439 36 Q N -0.627 118.909 119.800 -0.439 0.000 2.170 36 Q HA -0.172 4.168 4.340 0.000 0.000 0.203 36 Q C 1.819 177.704 176.000 -0.191 0.000 0.976 36 Q CA 1.749 57.411 55.803 -0.236 0.000 0.858 36 Q CB -0.126 28.581 28.738 -0.053 0.000 0.907 36 Q HN 0.681 nan 8.270 nan 0.000 0.433 37 W N -1.771 119.277 121.300 -0.421 0.000 2.907 37 W HA 0.170 4.830 4.660 0.000 0.000 0.271 37 W C 1.108 177.479 176.519 -0.247 0.000 1.253 37 W CA -0.288 56.873 57.345 -0.306 0.000 1.501 37 W CB -0.429 28.824 29.460 -0.344 0.000 1.047 37 W HN -0.024 nan 8.180 nan 0.000 0.610 38 F N 2.468 121.755 119.950 -1.105 0.000 2.582 38 F HA 0.515 5.043 4.527 0.000 0.000 0.290 38 F C 1.446 176.820 175.800 -0.710 0.000 1.115 38 F CA 0.791 58.135 58.000 -1.093 0.000 1.445 38 F CB -0.243 37.754 39.000 -1.673 0.000 1.126 38 F HN -0.156 nan 8.300 nan 0.000 0.574 39 A N 0.910 123.267 122.820 -0.772 0.000 3.257 39 A HA 0.563 4.883 4.320 0.000 0.000 0.308 39 A C -0.466 176.900 177.584 -0.363 0.000 1.175 39 A CA 0.036 51.684 52.037 -0.649 0.000 1.018 39 A CB -1.366 17.186 19.000 -0.748 0.000 1.088 39 A HN 0.367 nan 8.150 nan 0.000 0.567 40 C N -1.944 117.181 119.300 -0.292 0.000 3.090 40 C HA 0.859 5.319 4.460 0.000 0.000 0.305 40 C C 0.247 175.180 174.990 -0.095 0.000 1.292 40 C CA -0.385 58.544 59.018 -0.147 0.000 1.482 40 C CB 1.441 29.106 27.740 -0.124 0.000 1.897 40 C HN 0.689 nan 8.230 nan 0.000 0.469 41 H N -0.378 118.604 119.070 -0.148 0.000 3.710 41 H HA 0.304 4.860 4.556 0.000 0.000 0.245 41 H C 1.310 176.534 175.328 -0.175 0.000 1.011 41 H CA 1.613 57.536 56.048 -0.208 0.000 1.098 41 H CB 0.990 30.630 29.762 -0.203 0.000 1.406 41 H HN 1.631 nan 8.280 nan 0.000 0.657 42 G N 2.356 111.204 108.800 0.080 0.000 4.315 42 G HA2 -0.324 3.636 3.960 0.000 0.000 0.280 42 G HA3 -0.324 3.636 3.960 0.000 0.000 0.280 42 G C 1.010 176.003 174.900 0.156 0.000 1.649 42 G CA 0.421 45.559 45.100 0.063 0.000 1.108 42 G HN 0.364 nan 8.290 nan 0.000 0.667 43 E N 0.503 120.842 120.200 0.230 0.000 2.268 43 E HA 0.036 4.386 4.350 0.000 0.000 0.195 43 E C 0.965 177.735 176.600 0.284 0.000 0.995 43 E CA 0.729 57.258 56.400 0.215 0.000 0.836 43 E CB -0.017 29.800 29.700 0.194 0.000 0.763 43 E HN 0.487 nan 8.360 nan 0.000 0.491 44 W N 1.490 122.732 121.300 -0.098 0.000 2.183 44 W HA 0.271 4.931 4.660 0.000 0.000 0.348 44 W C 0.900 177.333 176.519 -0.143 0.000 1.257 44 W CA -1.119 56.033 57.345 -0.322 0.000 1.324 44 W CB 0.076 29.034 29.460 -0.838 0.000 1.144 44 W HN -0.143 nan 8.180 nan 0.000 0.622 45 Q N 1.590 121.427 119.800 0.062 0.000 2.337 45 Q HA 0.471 4.811 4.340 0.000 0.000 0.255 45 Q C -0.325 175.700 176.000 0.042 0.000 0.997 45 Q CA -0.327 55.492 55.803 0.027 0.000 0.925 45 Q CB 0.584 29.307 28.738 -0.026 0.000 1.212 45 Q HN 0.450 nan 8.270 nan 0.000 0.436 46 A N 5.192 128.043 122.820 0.051 0.000 2.444 46 A HA 0.189 4.509 4.320 0.000 0.000 0.273 46 A C 0.385 178.000 177.584 0.051 0.000 1.136 46 A CA -0.100 51.965 52.037 0.047 0.000 0.799 46 A CB 0.192 19.205 19.000 0.022 0.000 1.081 46 A HN 1.013 nan 8.150 nan 0.000 0.509 47 L N 1.022 122.294 121.223 0.080 0.000 2.286 47 L HA 0.281 4.621 4.340 0.000 0.000 0.203 47 L C 0.246 177.175 176.870 0.098 0.000 1.068 47 L CA 0.429 55.328 54.840 0.098 0.000 0.811 47 L CB 0.234 42.379 42.059 0.143 0.000 0.989 47 L HN 0.711 nan 8.230 nan 0.000 0.467 48 D N -1.895 118.558 120.400 0.089 0.000 2.836 48 D HA 0.281 4.921 4.640 0.000 0.000 0.215 48 D C -1.911 174.363 176.300 -0.044 0.000 1.255 48 D CA -0.373 53.630 54.000 0.004 0.000 0.822 48 D CB 1.732 42.521 40.800 -0.018 0.000 1.656 48 D HN -0.117 nan 8.370 nan 0.000 0.511 49 Y N 1.712 121.922 120.300 -0.149 0.000 2.492 49 Y HA 0.708 5.258 4.550 0.000 0.000 0.346 49 Y C -0.696 175.129 175.900 -0.125 0.000 0.997 49 Y CA -0.260 57.745 58.100 -0.158 0.000 1.025 49 Y CB 2.215 40.591 38.460 -0.139 0.000 1.263 49 Y HN 0.508 nan 8.280 nan 0.000 0.454 50 G N 4.121 112.215 108.800 -1.177 0.000 2.720 50 G HA2 0.555 4.515 3.960 0.000 0.000 0.295 50 G HA3 0.555 4.515 3.960 0.000 0.000 0.295 50 G C -2.925 171.465 174.900 -0.850 0.000 1.437 50 G CA -0.788 43.831 45.100 -0.801 0.000 0.886 50 G HN 0.777 nan 8.290 nan 0.000 0.509 51 L N 0.827 121.775 121.223 -0.457 0.000 2.470 51 L HA 0.758 5.098 4.340 0.000 0.000 0.268 51 L C -1.844 174.940 176.870 -0.144 0.000 0.964 51 L CA -0.733 53.956 54.840 -0.251 0.000 0.839 51 L CB 2.484 44.462 42.059 -0.134 0.000 1.276 51 L HN 0.475 nan 8.230 nan 0.000 0.403 52 D N 3.974 124.292 120.400 -0.137 0.000 2.462 52 D HA 0.198 4.838 4.640 0.000 0.000 0.249 52 D C -1.248 174.945 176.300 -0.178 0.000 1.117 52 D CA -0.116 53.818 54.000 -0.111 0.000 0.900 52 D CB 0.316 41.060 40.800 -0.094 0.000 1.039 52 D HN 0.351 nan 8.370 nan 0.000 0.516 53 F N 5.803 125.570 119.950 -0.305 0.000 2.567 53 F HA 0.286 4.813 4.527 -0.000 0.000 0.352 53 F C 0.162 175.812 175.800 -0.249 0.000 1.229 53 F CA -0.289 57.459 58.000 -0.421 0.000 1.228 53 F CB -0.277 38.541 39.000 -0.304 0.000 1.568 53 F HN 0.316 nan 8.300 nan 0.000 0.634 54 R N 3.728 123.938 120.500 -0.483 0.000 2.692 54 R HA 0.569 4.909 4.340 0.000 0.000 0.269 54 R C -3.326 172.818 176.300 -0.259 0.000 1.030 54 R CA -2.349 53.558 56.100 -0.322 0.000 0.882 54 R CB 0.560 30.769 30.300 -0.151 0.000 1.250 54 R HN 0.059 nan 8.270 nan 0.000 0.465 55 P HA 0.066 nan 4.420 nan 0.000 0.264 55 P C 0.526 177.772 177.300 -0.090 0.000 1.193 55 P CA 1.672 64.723 63.100 -0.083 0.000 0.763 55 P CB 0.792 32.465 31.700 -0.044 0.000 0.810 56 G N 1.946 110.665 108.800 -0.134 0.000 2.199 56 G HA2 -0.170 3.790 3.960 0.000 0.000 0.254 56 G HA3 -0.170 3.790 3.960 0.000 0.000 0.254 56 G C 0.634 175.351 174.900 -0.305 0.000 0.982 56 G CA -0.154 44.825 45.100 -0.202 0.000 0.632 56 G HN 0.884 nan 8.290 nan 0.000 0.529 57 G N -0.680 107.983 108.800 -0.228 0.000 2.572 57 G HA2 0.571 4.531 3.960 0.000 0.000 0.261 57 G HA3 0.571 4.531 3.960 0.000 0.000 0.261 57 G C -0.124 174.717 174.900 -0.098 0.000 1.197 57 G CA 0.806 45.808 45.100 -0.164 0.000 0.870 57 G HN 0.558 nan 8.290 nan 0.000 0.548 58 T N -0.059 114.476 114.554 -0.031 0.000 2.912 58 T HA 0.560 4.910 4.350 0.000 0.000 0.288 58 T C -0.656 174.074 174.700 0.050 0.000 1.030 58 T CA -0.413 61.719 62.100 0.053 0.000 1.020 58 T CB 2.012 70.908 68.868 0.047 0.000 1.056 58 T HN 0.580 nan 8.240 nan 0.000 0.480 59 E N 1.368 121.633 120.200 0.108 0.000 2.314 59 E HA 0.585 4.935 4.350 0.000 0.000 0.272 59 E C -1.098 175.538 176.600 0.060 0.000 0.884 59 E CA -0.959 55.482 56.400 0.069 0.000 0.753 59 E CB 1.518 31.391 29.700 0.290 0.000 1.213 59 E HN 0.687 nan 8.360 nan 0.000 0.432 60 R N 2.566 123.015 120.500 -0.084 0.000 2.725 60 R HA 0.504 4.844 4.340 0.000 0.000 0.277 60 R C -1.310 174.934 176.300 -0.093 0.000 0.987 60 R CA -0.957 55.086 56.100 -0.096 0.000 0.901 60 R CB 1.593 31.639 30.300 -0.423 0.000 1.207 60 R HN 0.477 nan 8.270 nan 0.000 0.463 61 N N 2.387 121.143 118.700 0.094 0.000 2.571 61 N HA 0.218 4.958 4.740 0.000 0.000 0.286 61 N C -1.720 173.927 175.510 0.229 0.000 1.138 61 N CA -0.431 52.690 53.050 0.119 0.000 0.859 61 N CB 1.247 39.792 38.487 0.097 0.000 1.414 61 N HN 0.462 nan 8.380 nan 0.000 0.529 62 Y N 1.805 122.187 120.300 0.136 0.000 2.352 62 Y HA 0.503 5.053 4.550 0.000 0.000 0.339 62 Y C 0.328 176.268 175.900 0.068 0.000 0.992 62 Y CA -1.197 56.966 58.100 0.104 0.000 1.100 62 Y CB 1.406 39.912 38.460 0.076 0.000 1.192 62 Y HN 0.203 nan 8.280 nan 0.000 0.458 63 V N -0.495 119.556 119.914 0.229 0.000 2.971 63 V HA 1.045 5.165 4.120 0.000 0.000 0.309 63 V C -0.904 175.186 176.094 -0.007 0.000 1.130 63 V CA -1.375 60.992 62.300 0.111 0.000 0.964 63 V CB 1.663 33.575 31.823 0.149 0.000 1.029 63 V HN 0.931 nan 8.190 nan 0.000 0.427 64 A N 2.568 125.310 122.820 -0.130 0.000 2.331 64 A HA 0.838 5.158 4.320 0.000 0.000 0.320 64 A C -0.392 176.807 177.584 -0.641 0.000 1.138 64 A CA -0.289 51.583 52.037 -0.275 0.000 0.790 64 A CB 0.971 19.876 19.000 -0.160 0.000 1.206 64 A HN 1.272 nan 8.150 nan 0.000 0.470 65 D N 0.842 120.634 120.400 -1.013 0.000 2.414 65 D HA 0.237 4.877 4.640 0.000 0.000 0.251 65 D C 1.306 177.243 176.300 -0.606 0.000 1.252 65 D CA 0.405 53.465 54.000 -1.568 0.000 0.999 65 D CB 0.040 39.874 40.800 -1.610 0.000 1.093 65 D HN 0.438 nan 8.370 nan 0.000 0.515 66 T N -3.835 110.514 114.554 -0.341 0.000 3.051 66 T HA -0.095 4.255 4.350 0.000 0.000 0.269 66 T C 0.577 175.225 174.700 -0.086 0.000 1.127 66 T CA 0.601 62.638 62.100 -0.104 0.000 1.107 66 T CB -0.307 68.582 68.868 0.035 0.000 0.898 66 T HN 0.347 nan 8.240 nan 0.000 0.517 67 D N 1.203 121.535 120.400 -0.113 0.000 2.340 67 D HA 0.223 4.864 4.640 0.000 0.000 0.220 67 D C 1.691 177.933 176.300 -0.096 0.000 1.039 67 D CA 0.704 54.660 54.000 -0.074 0.000 0.866 67 D CB -0.041 40.732 40.800 -0.045 0.000 0.913 67 D HN 0.624 nan 8.370 nan 0.000 0.523 68 G N 1.334 110.049 108.800 -0.141 0.000 2.159 68 G HA2 -0.288 3.672 3.960 0.000 0.000 0.256 68 G HA3 -0.288 3.672 3.960 0.000 0.000 0.256 68 G C 0.152 174.969 174.900 -0.138 0.000 0.977 68 G CA 0.067 45.091 45.100 -0.127 0.000 0.652 68 G HN 0.336 nan 8.290 nan 0.000 0.531 69 L N 1.239 122.363 121.223 -0.166 0.000 2.361 69 L HA 0.698 5.038 4.340 0.000 0.000 0.278 69 L C 0.575 177.357 176.870 -0.146 0.000 1.113 69 L CA -0.960 53.786 54.840 -0.155 0.000 0.849 69 L CB 0.830 42.801 42.059 -0.146 0.000 1.155 69 L HN 0.322 nan 8.230 nan 0.000 0.452 70 L N 5.911 127.053 121.223 -0.135 0.000 2.410 70 L HA 0.274 4.614 4.340 0.000 0.000 0.273 70 L C -0.848 175.966 176.870 -0.095 0.000 1.144 70 L CA 0.446 55.234 54.840 -0.086 0.000 0.863 70 L CB 0.151 42.142 42.059 -0.112 0.000 1.140 70 L HN 0.596 nan 8.230 nan 0.000 0.463 71 H N 4.817 123.834 119.070 -0.089 0.000 2.581 71 H HA 0.707 5.263 4.556 0.000 0.000 0.308 71 H C -0.328 175.075 175.328 0.124 0.000 1.040 71 H CA -0.048 56.020 56.048 0.033 0.000 1.231 71 H CB 1.263 31.095 29.762 0.115 0.000 1.396 71 H HN 0.798 nan 8.280 nan 0.000 0.467 72 A N 3.851 126.790 122.820 0.199 0.000 2.304 72 A HA 0.423 4.743 4.320 0.000 0.000 0.314 72 A C -1.470 176.355 177.584 0.401 0.000 1.187 72 A CA -0.731 51.465 52.037 0.266 0.000 0.810 72 A CB 0.271 19.226 19.000 -0.076 0.000 1.183 72 A HN 0.693 nan 8.150 nan 0.000 0.487 73 Y N 2.324 122.866 120.300 0.403 0.000 2.331 73 Y HA 0.558 5.108 4.550 0.000 0.000 0.338 73 Y C -0.952 175.179 175.900 0.385 0.000 0.992 73 Y CA -0.700 57.629 58.100 0.382 0.000 1.121 73 Y CB 1.318 39.976 38.460 0.331 0.000 1.184 73 Y HN 0.636 nan 8.280 nan 0.000 0.469 74 D N 5.177 125.555 120.400 -0.036 0.000 2.787 74 D HA 0.594 5.234 4.640 0.000 0.000 0.246 74 D C -1.406 174.755 176.300 -0.232 0.000 1.150 74 D CA -0.386 53.583 54.000 -0.052 0.000 0.864 74 D CB 2.065 42.937 40.800 0.121 0.000 1.481 74 D HN 0.720 nan 8.370 nan 0.000 0.509 75 A N 2.057 124.761 122.820 -0.193 0.000 2.413 75 A HA 0.538 4.858 4.320 0.000 0.000 0.307 75 A C -1.297 176.346 177.584 0.099 0.000 1.087 75 A CA -0.626 51.353 52.037 -0.096 0.000 0.750 75 A CB 2.017 20.840 19.000 -0.295 0.000 1.296 75 A HN 0.637 nan 8.150 nan 0.000 0.423 76 H N 1.502 120.587 119.070 0.025 0.000 2.800 76 H HA 0.411 4.967 4.556 0.000 0.000 0.322 76 H C -1.678 173.688 175.328 0.063 0.000 0.979 76 H CA -0.195 55.903 56.048 0.083 0.000 1.277 76 H CB 0.639 30.434 29.762 0.054 0.000 1.484 76 H HN 0.604 nan 8.280 nan 0.000 0.512 77 Y N 4.868 125.061 120.300 -0.179 0.000 2.359 77 Y HA 0.051 4.601 4.550 0.000 0.000 0.330 77 Y C 1.268 177.117 175.900 -0.084 0.000 1.143 77 Y CA 0.200 58.260 58.100 -0.067 0.000 1.318 77 Y CB 0.856 39.214 38.460 -0.170 0.000 1.234 77 Y HN 0.597 nan 8.280 nan 0.000 0.522 78 I N 0.116 120.754 120.570 0.114 0.000 3.673 78 I HA 0.121 4.291 4.170 0.000 0.000 0.281 78 I C -0.344 175.808 176.117 0.059 0.000 1.182 78 I CA 0.338 61.693 61.300 0.092 0.000 1.391 78 I CB 0.672 38.725 38.000 0.087 0.000 1.383 78 I HN 0.481 nan 8.210 nan 0.000 0.456 79 D N 0.587 121.026 120.400 0.064 0.000 2.896 79 D HA 0.572 5.212 4.640 0.000 0.000 0.241 79 D C -1.140 175.203 176.300 0.071 0.000 1.188 79 D CA -0.252 53.777 54.000 0.048 0.000 0.879 79 D CB 1.919 42.742 40.800 0.038 0.000 1.553 79 D HN -0.030 nan 8.370 nan 0.000 0.515 80 I N 3.730 124.326 120.570 0.043 0.000 2.500 80 I HA 0.320 4.490 4.170 0.000 0.000 0.286 80 I C -1.017 175.159 176.117 0.098 0.000 1.063 80 I CA -0.984 60.364 61.300 0.081 0.000 1.062 80 I CB 2.098 40.030 38.000 -0.114 0.000 1.223 80 I HN 0.159 nan 8.210 nan 0.000 0.435 81 V N 7.679 127.676 119.914 0.139 0.000 2.350 81 V HA 0.329 4.450 4.120 0.000 0.000 0.285 81 V C -2.277 173.739 176.094 -0.131 0.000 1.014 81 V CA -2.003 60.311 62.300 0.023 0.000 0.831 81 V CB 1.561 33.389 31.823 0.009 0.000 1.000 81 V HN 0.517 nan 8.190 nan 0.000 0.433 82 P HA 0.058 nan 4.420 nan 0.000 0.260 82 P C 0.424 177.153 177.300 -0.952 0.000 1.172 82 P CA 0.682 63.424 63.100 -0.595 0.000 0.760 82 P CB 0.132 31.687 31.700 -0.241 0.000 0.773 83 N N 1.203 118.694 118.700 -2.015 0.000 2.753 83 N HA -0.244 4.496 4.740 0.000 0.000 0.251 83 N C 0.519 175.708 175.510 -0.534 0.000 1.097 83 N CA 1.635 54.018 53.050 -1.112 0.000 0.786 83 N CB -1.569 36.632 38.487 -0.477 0.000 1.137 83 N HN 0.551 nan 8.380 nan 0.000 0.566 84 A N -0.954 121.602 122.820 -0.441 0.000 1.757 84 A HA 0.353 4.673 4.320 0.000 0.000 0.205 84 A C 0.581 178.347 177.584 0.303 0.000 1.791 84 A CA 0.699 52.747 52.037 0.018 0.000 1.282 84 A CB 1.048 20.022 19.000 -0.043 0.000 1.297 84 A HN 0.170 nan 8.150 nan 0.000 0.422 85 R N -0.424 120.283 120.500 0.344 0.000 2.594 85 R HA 0.663 5.003 4.340 0.000 0.000 0.265 85 R C -2.394 174.167 176.300 0.435 0.000 1.070 85 R CA -0.456 55.872 56.100 0.380 0.000 0.909 85 R CB 1.218 31.618 30.300 0.167 0.000 1.243 85 R HN 0.267 nan 8.270 nan 0.000 0.455 86 I N 5.330 126.118 120.570 0.363 0.000 2.499 86 I HA 0.441 4.611 4.170 0.000 0.000 0.288 86 I C -0.644 175.559 176.117 0.143 0.000 1.048 86 I CA -0.768 60.726 61.300 0.322 0.000 1.062 86 I CB 2.209 40.461 38.000 0.421 0.000 1.238 86 I HN 0.458 nan 8.210 nan 0.000 0.426 87 I N 7.005 127.643 120.570 0.113 0.000 2.466 87 I HA 0.420 4.590 4.170 0.000 0.000 0.289 87 I C -1.215 174.900 176.117 -0.003 0.000 1.026 87 I CA -0.740 60.536 61.300 -0.040 0.000 1.078 87 I CB 1.685 39.659 38.000 -0.044 0.000 1.249 87 I HN 0.478 nan 8.210 nan 0.000 0.429 88 Y N 4.354 124.548 120.300 -0.177 0.000 2.588 88 Y HA 0.898 5.448 4.550 0.000 0.000 0.343 88 Y C -0.771 175.075 175.900 -0.090 0.000 1.065 88 Y CA -1.353 56.586 58.100 -0.268 0.000 1.038 88 Y CB 1.156 39.165 38.460 -0.752 0.000 1.297 88 Y HN 0.514 nan 8.280 nan 0.000 0.467 89 A N 2.397 125.298 122.820 0.136 0.000 2.312 89 A HA 0.793 5.113 4.320 0.000 0.000 0.328 89 A C -1.526 176.224 177.584 0.276 0.000 1.158 89 A CA -0.600 51.506 52.037 0.115 0.000 0.821 89 A CB 0.347 19.378 19.000 0.051 0.000 1.170 89 A HN 1.145 nan 8.150 nan 0.000 0.490 90 Y N -0.425 119.898 120.300 0.038 0.000 2.625 90 Y HA 0.726 5.276 4.550 0.000 0.000 0.338 90 Y C -0.511 175.366 175.900 -0.040 0.000 1.123 90 Y CA -0.898 57.186 58.100 -0.026 0.000 1.046 90 Y CB 1.085 39.507 38.460 -0.063 0.000 1.299 90 Y HN 0.841 nan 8.280 nan 0.000 0.464 94 L N 2.414 123.542 121.223 -0.157 0.000 2.316 94 L HA 0.466 4.806 4.340 0.000 0.000 0.280 94 L C 0.925 177.691 176.870 -0.173 0.000 1.006 94 L CA -0.017 54.679 54.840 -0.239 0.000 0.836 94 L CB 1.096 43.015 42.059 -0.232 0.000 1.221 94 L HN 1.057 nan 8.230 nan 0.000 0.418 95 G N 3.257 111.951 108.800 -0.177 0.000 2.561 95 G HA2 -0.322 3.638 3.960 0.000 0.000 0.289 95 G HA3 -0.322 3.638 3.960 0.000 0.000 0.289 95 G C 0.486 175.317 174.900 -0.114 0.000 1.169 95 G CA 0.500 45.522 45.100 -0.130 0.000 0.980 95 G HN 0.702 nan 8.290 nan 0.000 0.550 96 E N 0.571 120.718 120.200 -0.090 0.000 2.474 96 E HA 0.238 4.588 4.350 0.000 0.000 0.195 96 E C 0.163 176.723 176.600 -0.068 0.000 1.039 96 E CA 0.435 56.788 56.400 -0.078 0.000 0.881 96 E CB 0.454 30.116 29.700 -0.063 0.000 0.970 96 E HN 0.300 nan 8.360 nan 0.000 0.486 97 T N 1.787 116.298 114.554 -0.071 0.000 2.733 97 T HA 0.175 4.525 4.350 0.000 0.000 0.294 97 T C -0.060 174.597 174.700 -0.073 0.000 0.956 97 T CA -0.496 61.569 62.100 -0.059 0.000 0.987 97 T CB 1.037 69.878 68.868 -0.045 0.000 0.920 97 T HN 0.055 nan 8.240 nan 0.000 0.470 98 R N 3.775 124.238 120.500 -0.062 0.000 2.421 98 R HA 0.183 4.523 4.340 0.000 0.000 0.305 98 R C 1.210 177.456 176.300 -0.089 0.000 1.039 98 R CA -0.037 56.019 56.100 -0.073 0.000 1.003 98 R CB 0.026 30.291 30.300 -0.059 0.000 0.959 98 R HN 0.807 nan 8.270 nan 0.000 0.427 99 I N 0.232 120.711 120.570 -0.152 0.000 3.708 99 I HA 0.222 4.392 4.170 0.000 0.000 0.302 99 I C -0.170 175.862 176.117 -0.143 0.000 1.255 99 I CA -0.300 60.856 61.300 -0.240 0.000 1.362 99 I CB 0.470 38.048 38.000 -0.703 0.000 1.100 99 I HN 0.475 nan 8.210 nan 0.000 0.434 100 S N 0.543 116.159 115.700 -0.141 0.000 2.565 100 S HA 0.858 5.328 4.470 0.000 0.000 0.269 100 S C -0.859 173.599 174.600 -0.235 0.000 1.153 100 S CA -0.284 57.806 58.200 -0.184 0.000 0.835 100 S CB 1.846 64.925 63.200 -0.201 0.000 1.122 100 S HN 0.479 nan 8.310 nan 0.000 0.462 101 A N 0.963 123.606 122.820 -0.296 0.000 2.435 101 A HA 0.960 5.280 4.320 0.000 0.000 0.304 101 A C -0.484 176.871 177.584 -0.381 0.000 1.064 101 A CA -0.750 51.102 52.037 -0.308 0.000 0.727 101 A CB 1.812 20.697 19.000 -0.193 0.000 1.284 101 A HN 1.138 nan 8.150 nan 0.000 0.415 102 S N -0.148 115.295 115.700 -0.429 0.000 2.564 102 S HA 0.632 5.102 4.470 0.000 0.000 0.274 102 S C -1.508 172.973 174.600 -0.199 0.000 1.124 102 S CA -0.467 57.521 58.200 -0.354 0.000 0.869 102 S CB 1.600 64.498 63.200 -0.503 0.000 1.105 102 S HN 0.960 nan 8.310 nan 0.000 0.472 103 L N 2.367 123.501 121.223 -0.149 0.000 2.287 103 L HA 0.668 5.008 4.340 0.000 0.000 0.287 103 L C -0.633 176.106 176.870 -0.219 0.000 1.022 103 L CA 0.407 55.158 54.840 -0.149 0.000 0.814 103 L CB 1.185 43.173 42.059 -0.117 0.000 1.217 103 L HN 0.676 nan 8.230 nan 0.000 0.420 104 T N 3.126 117.441 114.554 -0.398 0.000 2.797 104 T HA 0.545 4.895 4.350 0.000 0.000 0.279 104 T C -0.453 173.858 174.700 -0.649 0.000 0.991 104 T CA -0.381 61.342 62.100 -0.629 0.000 0.979 104 T CB 1.202 69.472 68.868 -0.997 0.000 0.943 104 T HN 0.618 nan 8.240 nan 0.000 0.444 105 T N 2.888 117.121 114.554 -0.535 0.000 2.786 105 T HA 0.514 4.864 4.350 0.000 0.000 0.283 105 T C -0.346 174.089 174.700 -0.442 0.000 0.992 105 T CA -0.543 61.332 62.100 -0.376 0.000 0.954 105 T CB 0.960 69.691 68.868 -0.228 0.000 0.934 105 T HN 0.341 nan 8.240 nan 0.000 0.440 106 V N 2.850 122.555 119.914 -0.347 0.000 2.350 106 V HA 0.738 4.858 4.120 0.000 0.000 0.285 106 V C 0.185 176.090 176.094 -0.315 0.000 1.014 106 V CA -0.968 61.082 62.300 -0.418 0.000 0.831 106 V CB 1.018 32.508 31.823 -0.554 0.000 1.000 106 V HN 1.058 nan 8.190 nan 0.000 0.433 107 A N 5.214 127.828 122.820 -0.344 0.000 2.305 107 A HA 0.935 5.255 4.320 0.000 0.000 0.322 107 A C -1.078 176.314 177.584 -0.320 0.000 1.187 107 A CA -0.302 51.637 52.037 -0.164 0.000 0.825 107 A CB 0.634 19.581 19.000 -0.089 0.000 1.164 107 A HN 0.613 nan 8.150 nan 0.000 0.498 108 F N 0.471 120.420 119.950 -0.002 0.000 2.507 108 F HA 0.596 5.123 4.527 0.000 0.000 0.325 108 F C 0.308 176.105 175.800 -0.006 0.000 1.116 108 F CA -0.312 57.694 58.000 0.010 0.000 0.930 108 F CB 2.272 41.327 39.000 0.090 0.000 1.146 108 F HN 0.669 nan 8.300 nan 0.000 0.447 109 E N 1.829 122.111 120.200 0.137 0.000 2.278 109 E HA 0.692 5.042 4.350 0.000 0.000 0.272 109 E C -1.259 175.384 176.600 0.071 0.000 0.890 109 E CA -0.904 55.543 56.400 0.078 0.000 0.770 109 E CB 1.803 31.523 29.700 0.033 0.000 1.212 109 E HN 0.778 nan 8.360 nan 0.000 0.415 110 A N 4.108 126.967 122.820 0.064 0.000 2.462 110 A HA 0.309 4.629 4.320 0.000 0.000 0.243 110 A C -0.095 177.522 177.584 0.055 0.000 1.076 110 A CA 0.160 52.232 52.037 0.058 0.000 0.773 110 A CB 0.262 19.287 19.000 0.042 0.000 1.010 110 A HN 0.713 nan 8.150 nan 0.000 0.493 111 E N 1.456 121.695 120.200 0.064 0.000 2.446 111 E HA 0.607 4.957 4.350 0.000 0.000 0.276 111 E C -3.047 173.589 176.600 0.060 0.000 0.969 111 E CA -2.442 53.999 56.400 0.068 0.000 0.800 111 E CB 0.622 30.385 29.700 0.104 0.000 1.341 111 E HN 0.290 nan 8.360 nan 0.000 0.460 112 P HA 0.100 nan 4.420 nan 0.000 0.263 112 P C 0.447 177.773 177.300 0.044 0.000 1.195 112 P CA 1.409 64.532 63.100 0.039 0.000 0.762 112 P CB 0.389 32.107 31.700 0.030 0.000 0.799 113 G N 1.785 110.608 108.800 0.038 0.000 2.179 113 G HA2 0.014 3.974 3.960 0.000 0.000 0.257 113 G HA3 0.014 3.974 3.960 0.000 0.000 0.257 113 G C 0.491 175.422 174.900 0.052 0.000 1.010 113 G CA 0.266 45.388 45.100 0.037 0.000 0.736 113 G HN 1.014 nan 8.290 nan 0.000 0.513 114 G N -2.646 106.191 108.800 0.063 0.000 2.513 114 G HA2 0.610 4.570 3.960 0.000 0.000 0.182 114 G HA3 0.610 4.570 3.960 0.000 0.000 0.182 114 G C -0.797 174.153 174.900 0.083 0.000 1.190 114 G CA 0.590 45.734 45.100 0.073 0.000 0.987 114 G HN 1.088 nan 8.290 nan 0.000 0.479 115 T N 0.756 115.363 114.554 0.088 0.000 2.881 115 T HA 0.590 4.940 4.350 0.000 0.000 0.290 115 T C -0.098 174.593 174.700 -0.015 0.000 1.000 115 T CA -0.512 61.634 62.100 0.077 0.000 0.978 115 T CB 2.063 71.013 68.868 0.136 0.000 0.997 115 T HN 0.699 nan 8.240 nan 0.000 0.443 119 F N 3.909 123.790 119.950 -0.116 0.000 2.375 119 F HA 0.749 5.277 4.527 0.000 0.000 0.361 119 F C 0.289 176.073 175.800 -0.026 0.000 1.117 119 F CA 0.072 58.025 58.000 -0.078 0.000 1.037 119 F CB 1.551 40.552 39.000 0.002 0.000 1.192 119 F HN 0.469 nan 8.300 nan 0.000 0.452 120 T N 5.571 120.004 114.554 -0.200 0.000 2.770 120 T HA 0.238 4.588 4.350 0.000 0.000 0.283 120 T C -0.866 173.712 174.700 -0.203 0.000 0.988 120 T CA -0.552 61.492 62.100 -0.094 0.000 0.957 120 T CB 1.092 69.903 68.868 -0.095 0.000 0.930 120 T HN 0.655 nan 8.240 nan 0.000 0.443 121 E N 3.067 123.267 120.200 0.000 0.000 2.165 121 E HA 0.263 4.613 4.350 0.000 0.000 0.266 121 E C -0.820 175.788 176.600 0.013 0.000 0.889 121 E CA -0.649 55.757 56.400 0.010 0.000 0.756 121 E CB 0.879 30.736 29.700 0.261 0.000 1.131 121 E HN 0.503 nan 8.360 nan 0.000 0.411 122 Q N 2.838 122.608 119.800 -0.050 0.000 2.368 122 Q HA 0.401 4.741 4.340 0.000 0.000 0.256 122 Q C -1.093 174.854 176.000 -0.088 0.000 0.980 122 Q CA -0.489 55.288 55.803 -0.043 0.000 0.887 122 Q CB 2.166 30.873 28.738 -0.051 0.000 1.221 122 Q HN 0.351 nan 8.270 nan 0.000 0.458 123 V N 3.267 123.110 119.914 -0.118 0.000 2.864 123 V HA 0.672 4.792 4.120 0.000 0.000 0.314 123 V C -1.434 174.436 176.094 -0.373 0.000 1.073 123 V CA -0.774 61.338 62.300 -0.313 0.000 0.956 123 V CB 2.306 33.847 31.823 -0.470 0.000 1.023 123 V HN 0.492 nan 8.190 nan 0.000 0.435 124 V N 6.517 126.137 119.914 -0.490 0.000 2.487 124 V HA 0.631 4.751 4.120 0.000 0.000 0.298 124 V C -1.166 174.604 176.094 -0.541 0.000 1.028 124 V CA -0.430 61.551 62.300 -0.532 0.000 0.860 124 V CB 1.524 33.061 31.823 -0.476 0.000 0.991 124 V HN 0.749 nan 8.190 nan 0.000 0.427 125 F N 6.531 126.422 119.950 -0.097 0.000 2.404 125 F HA 0.633 5.160 4.527 0.000 0.000 0.339 125 F C 0.215 176.011 175.800 -0.007 0.000 1.105 125 F CA -0.651 57.363 58.000 0.023 0.000 1.087 125 F CB 1.427 40.526 39.000 0.164 0.000 1.143 125 F HN 0.234 nan 8.300 nan 0.000 0.491 126 L N 2.649 123.992 121.223 0.201 0.000 2.334 126 L HA 0.410 4.750 4.340 0.000 0.000 0.276 126 L C -0.504 176.438 176.870 0.120 0.000 1.014 126 L CA -0.970 53.924 54.840 0.090 0.000 0.815 126 L CB 1.433 43.504 42.059 0.020 0.000 1.268 126 L HN 0.579 nan 8.230 nan 0.000 0.428 127 D N 2.750 123.195 120.400 0.074 0.000 2.723 127 D HA -0.184 4.456 4.640 0.000 0.000 0.236 127 D C 1.032 177.379 176.300 0.078 0.000 1.138 127 D CA 1.477 55.514 54.000 0.061 0.000 0.676 127 D CB -0.985 39.841 40.800 0.044 0.000 1.069 127 D HN 1.106 nan 8.370 nan 0.000 0.430 128 G N -0.742 108.109 108.800 0.084 0.000 2.195 128 G HA2 -0.390 3.570 3.960 0.000 0.000 0.246 128 G HA3 -0.390 3.570 3.960 0.000 0.000 0.246 128 G C 0.183 175.121 174.900 0.063 0.000 0.984 128 G CA 0.165 45.299 45.100 0.057 0.000 0.633 128 G HN 0.571 nan 8.290 nan 0.000 0.525 129 Y N 1.876 122.185 120.300 0.015 0.000 2.721 129 Y HA 0.393 4.943 4.550 0.000 0.000 0.329 129 Y C 0.502 176.364 175.900 -0.064 0.000 1.211 129 Y CA -0.010 58.091 58.100 0.001 0.000 1.512 129 Y CB 0.449 38.942 38.460 0.054 0.000 1.249 129 Y HN 0.726 nan 8.280 nan 0.000 0.549 130 A N 5.873 128.186 122.820 -0.845 0.000 2.256 130 A HA 0.250 4.570 4.320 0.000 0.000 0.317 130 A C 0.557 177.532 177.584 -1.015 0.000 1.318 130 A CA -0.276 51.339 52.037 -0.703 0.000 0.894 130 A CB 0.449 19.221 19.000 -0.381 0.000 1.165 130 A HN 0.936 nan 8.150 nan 0.000 0.525 131 D N 2.754 122.602 120.400 -0.920 0.000 2.085 131 D HA -0.163 4.477 4.640 0.000 0.000 0.199 131 D C 0.484 176.572 176.300 -0.354 0.000 0.981 131 D CA 1.645 55.205 54.000 -0.734 0.000 0.834 131 D CB -0.315 39.842 40.800 -1.072 0.000 0.992 131 D HN 0.765 nan 8.370 nan 0.000 0.457 132 N N -0.798 117.738 118.700 -0.275 0.000 2.699 132 N HA -0.217 4.523 4.740 0.000 0.000 0.256 132 N C 0.636 176.105 175.510 -0.069 0.000 0.993 132 N CA 0.294 53.260 53.050 -0.140 0.000 0.759 132 N CB -1.095 37.312 38.487 -0.134 0.000 0.906 132 N HN 0.494 nan 8.380 nan 0.000 0.541 133 G N -1.877 106.902 108.800 -0.034 0.000 2.195 133 G HA2 -0.318 3.642 3.960 0.000 0.000 0.246 133 G HA3 -0.318 3.642 3.960 0.000 0.000 0.246 133 G C 1.104 176.038 174.900 0.058 0.000 0.984 133 G CA 0.614 45.727 45.100 0.023 0.000 0.633 133 G HN 0.826 nan 8.290 nan 0.000 0.525 134 A N 0.318 123.174 122.820 0.060 0.000 1.883 134 A HA 0.088 4.408 4.320 0.000 0.000 0.217 134 A C 2.209 179.909 177.584 0.193 0.000 1.186 134 A CA 2.604 54.719 52.037 0.130 0.000 0.624 134 A CB -0.418 18.689 19.000 0.179 0.000 0.822 134 A HN 0.657 nan 8.150 nan 0.000 0.444 135 R N -0.232 120.419 120.500 0.251 0.000 2.062 135 R HA -0.019 4.321 4.340 0.000 0.000 0.231 135 R C 2.030 178.479 176.300 0.249 0.000 1.136 135 R CA 1.854 58.156 56.100 0.336 0.000 0.948 135 R CB -1.099 29.496 30.300 0.493 0.000 0.845 135 R HN 0.487 nan 8.270 nan 0.000 0.430 136 L N 0.397 121.739 121.223 0.198 0.000 2.042 136 L HA -0.242 4.098 4.340 0.000 0.000 0.210 136 L C 2.255 179.175 176.870 0.082 0.000 1.076 136 L CA 1.795 56.715 54.840 0.133 0.000 0.749 136 L CB -0.245 41.883 42.059 0.115 0.000 0.893 136 L HN 0.342 nan 8.230 nan 0.000 0.432 137 Q N -0.938 118.910 119.800 0.080 0.000 2.079 137 Q HA -0.133 4.207 4.340 0.000 0.000 0.200 137 Q C 2.123 178.147 176.000 0.041 0.000 0.974 137 Q CA 1.323 57.154 55.803 0.046 0.000 0.840 137 Q CB -0.428 28.333 28.738 0.039 0.000 0.898 137 Q HN 0.691 nan 8.270 nan 0.000 0.430 138 G N 0.133 108.982 108.800 0.082 0.000 2.418 138 G HA2 -0.239 3.721 3.960 0.000 0.000 0.217 138 G HA3 -0.239 3.721 3.960 0.000 0.000 0.217 138 G C 1.380 176.323 174.900 0.072 0.000 1.158 138 G CA 1.292 46.441 45.100 0.082 0.000 0.771 138 G HN 0.256 nan 8.290 nan 0.000 0.545 139 T N 0.963 115.562 114.554 0.075 0.000 2.746 139 T HA -0.054 4.296 4.350 0.000 0.000 0.267 139 T C 2.216 176.875 174.700 -0.069 0.000 1.039 139 T CA 1.290 63.376 62.100 -0.023 0.000 1.142 139 T CB -0.094 68.676 68.868 -0.163 0.000 0.866 139 T HN 0.237 nan 8.240 nan 0.000 0.444 140 E N 0.773 120.947 120.200 -0.044 0.000 2.150 140 E HA -0.041 4.310 4.350 0.000 0.000 0.193 140 E C 2.284 178.870 176.600 -0.024 0.000 0.985 140 E CA 0.594 56.970 56.400 -0.040 0.000 0.814 140 E CB -0.212 29.476 29.700 -0.021 0.000 0.752 140 E HN 0.391 nan 8.360 nan 0.000 0.466 141 I N 0.837 121.396 120.570 -0.018 0.000 2.226 141 I HA -0.162 4.008 4.170 0.000 0.000 0.245 141 I C 2.477 178.598 176.117 0.006 0.000 1.100 141 I CA 1.382 62.663 61.300 -0.032 0.000 1.374 141 I CB -1.723 36.234 38.000 -0.070 0.000 1.057 141 I HN 0.068 nan 8.210 nan 0.000 0.413 142 G N 1.135 109.972 108.800 0.062 0.000 2.446 142 G HA2 -0.213 3.747 3.960 0.000 0.000 0.217 142 G HA3 -0.213 3.747 3.960 0.000 0.000 0.217 142 G C 1.808 176.812 174.900 0.174 0.000 1.168 142 G CA 0.558 45.788 45.100 0.218 0.000 0.771 142 G HN 0.353 nan 8.290 nan 0.000 0.551 143 L N 0.340 121.580 121.223 0.028 0.000 2.141 143 L HA -0.023 4.317 4.340 0.000 0.000 0.209 143 L C 2.452 179.261 176.870 -0.101 0.000 1.094 143 L CA 0.837 55.621 54.840 -0.093 0.000 0.763 143 L CB -0.390 41.632 42.059 -0.063 0.000 0.908 143 L HN 0.077 nan 8.230 nan 0.000 0.437 144 D N 0.277 120.649 120.400 -0.047 0.000 2.123 144 D HA -0.168 4.472 4.640 0.000 0.000 0.196 144 D C 1.961 178.237 176.300 -0.039 0.000 0.992 144 D CA 1.131 55.106 54.000 -0.041 0.000 0.833 144 D CB -0.227 40.553 40.800 -0.033 0.000 0.954 144 D HN 0.279 nan 8.370 nan 0.000 0.455 145 N N 0.416 119.113 118.700 -0.004 0.000 2.216 145 N HA -0.093 4.647 4.740 0.000 0.000 0.183 145 N C 1.919 177.431 175.510 0.003 0.000 1.017 145 N CA 0.167 53.248 53.050 0.051 0.000 0.861 145 N CB -0.360 38.204 38.487 0.128 0.000 0.986 145 N HN 0.168 nan 8.380 nan 0.000 0.428 146 L N 1.942 122.996 121.223 -0.281 0.000 2.012 146 L HA -0.154 4.186 4.340 0.000 0.000 0.210 146 L C 2.183 178.867 176.870 -0.310 0.000 1.073 146 L CA 1.852 56.189 54.840 -0.840 0.000 0.748 146 L CB -0.797 40.412 42.059 -1.416 0.000 0.891 146 L HN 0.183 nan 8.230 nan 0.000 0.431 147 E N -0.659 119.428 120.200 -0.188 0.000 2.058 147 E HA -0.240 4.110 4.350 0.000 0.000 0.194 147 E C 2.253 178.829 176.600 -0.039 0.000 0.997 147 E CA 1.704 58.053 56.400 -0.084 0.000 0.801 147 E CB -0.249 29.417 29.700 -0.056 0.000 0.746 147 E HN 0.614 nan 8.360 nan 0.000 0.450 148 L N 0.029 121.242 121.223 -0.017 0.000 2.046 148 L HA -0.148 4.192 4.340 0.000 0.000 0.208 148 L C 2.434 179.320 176.870 0.027 0.000 1.077 148 L CA 1.071 55.914 54.840 0.004 0.000 0.747 148 L CB -0.478 41.591 42.059 0.016 0.000 0.896 148 L HN 0.251 nan 8.230 nan 0.000 0.432 149 F N 0.815 120.721 119.950 -0.072 0.000 2.091 149 F HA -0.282 4.245 4.527 0.000 0.000 0.299 149 F C 2.156 177.921 175.800 -0.059 0.000 1.103 149 F CA 1.718 59.689 58.000 -0.048 0.000 1.228 149 F CB -0.234 38.743 39.000 -0.037 0.000 0.984 149 F HN -0.107 nan 8.300 nan 0.000 0.477 150 L N -0.122 121.051 121.223 -0.084 0.000 2.141 150 L HA -0.170 4.170 4.340 0.000 0.000 0.209 150 L C 2.311 179.085 176.870 -0.160 0.000 1.094 150 L CA 1.465 56.216 54.840 -0.148 0.000 0.763 150 L CB -0.706 41.340 42.059 -0.022 0.000 0.908 150 L HN 0.194 nan 8.230 nan 0.000 0.437 151 E N -0.239 119.893 120.200 -0.114 0.000 2.152 151 E HA -0.173 4.177 4.350 0.000 0.000 0.192 151 E C 2.224 178.752 176.600 -0.120 0.000 0.983 151 E CA 0.606 56.951 56.400 -0.091 0.000 0.818 151 E CB 0.099 29.765 29.700 -0.056 0.000 0.758 151 E HN 0.244 nan 8.360 nan 0.000 0.467 152 R N 0.985 121.386 120.500 -0.165 0.000 2.148 152 R HA -0.037 4.303 4.340 0.000 0.000 0.223 152 R C 1.814 177.988 176.300 -0.210 0.000 1.088 152 R CA 0.803 56.803 56.100 -0.166 0.000 0.985 152 R CB -0.035 30.172 30.300 -0.156 0.000 0.880 152 R HN 0.214 nan 8.270 nan 0.000 0.451 153 E N 0.489 120.505 120.200 -0.306 0.000 2.106 153 E HA -0.106 4.244 4.350 0.000 0.000 0.192 153 E C -0.211 176.300 176.600 -0.148 0.000 0.984 153 E CA 0.773 57.010 56.400 -0.271 0.000 0.806 153 E CB 0.166 29.669 29.700 -0.328 0.000 0.750 153 E HN 0.182 nan 8.360 nan 0.000 0.458 154 E N 0.000 120.128 120.200 -0.120 0.000 2.725 154 E HA 0.000 4.350 4.350 0.000 0.000 0.291 154 E CA 0.000 56.355 56.400 -0.075 0.000 0.976 154 E CB 0.000 29.663 29.700 -0.061 0.000 0.812 154 E HN 0.000 nan 8.360 nan 0.000 0.440