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 3lme_1_D DATA FIRST_RESID 28 DATA SEQUENCE SLKIIAPTDK TITPSGTWSI GARAGDFVFI GGMHGTDRVT GKMVDGDEAR DATA SEQUENCE IRRMFDNMLA AAEAAGATKA DAVRLTVFVT DVAKYRPVVN KVQKDIWGDG DATA SEQUENCE PYPPRTVLQV PALDQGDIAE IDGTFYAPA 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 28 S HA 0.000 nan 4.470 nan 0.000 0.327 28 S C 0.000 174.630 174.600 0.050 0.000 1.055 28 S CA 0.000 58.223 58.200 0.038 0.000 1.107 28 S CB 0.000 63.217 63.200 0.028 0.000 0.593 29 L N 1.194 122.446 121.223 0.049 0.000 2.461 29 L HA 0.683 5.022 4.340 -0.000 0.000 0.272 29 L C -0.075 176.827 176.870 0.052 0.000 1.197 29 L CA 0.296 55.174 54.840 0.062 0.000 0.836 29 L CB -0.035 42.054 42.059 0.050 0.000 1.105 29 L HN 0.643 nan 8.230 nan 0.000 0.477 30 K N 3.776 124.213 120.400 0.062 0.000 2.358 30 K HA 0.477 4.797 4.320 -0.000 0.000 0.260 30 K C -0.814 175.820 176.600 0.057 0.000 0.956 30 K CA -0.730 55.585 56.287 0.048 0.000 0.834 30 K CB 0.919 33.443 32.500 0.040 0.000 1.102 30 K HN 0.679 nan 8.250 nan 0.000 0.431 31 I N 5.499 126.097 120.570 0.046 0.000 2.710 31 I HA -0.013 4.157 4.170 -0.000 0.000 0.286 31 I C 0.698 176.841 176.117 0.044 0.000 1.181 31 I CA 0.072 61.402 61.300 0.050 0.000 1.430 31 I CB 0.166 38.187 38.000 0.035 0.000 1.367 31 I HN 0.661 nan 8.210 nan 0.000 0.577 32 I N 5.640 126.242 120.570 0.054 0.000 2.581 32 I HA 0.051 4.221 4.170 -0.000 0.000 0.285 32 I C 0.940 177.071 176.117 0.023 0.000 1.129 32 I CA -0.048 61.275 61.300 0.038 0.000 1.397 32 I CB 0.339 38.364 38.000 0.041 0.000 1.399 32 I HN 0.632 nan 8.210 nan 0.000 0.537 33 A N 8.823 131.649 122.820 0.010 0.000 2.450 33 A HA 0.425 4.745 4.320 -0.000 0.000 0.255 33 A C -2.072 175.510 177.584 -0.004 0.000 1.096 33 A CA -1.147 50.888 52.037 -0.002 0.000 0.778 33 A CB -0.451 18.545 19.000 -0.006 0.000 1.031 33 A HN 0.466 nan 8.150 nan 0.000 0.494 34 P HA 0.206 nan 4.420 nan 0.000 0.267 34 P C 0.037 177.330 177.300 -0.011 0.000 1.201 34 P CA 0.517 63.611 63.100 -0.010 0.000 0.775 34 P CB 0.546 32.231 31.700 -0.026 0.000 0.854 35 T N -0.129 114.420 114.554 -0.008 0.000 2.821 35 T HA 0.161 4.511 4.350 -0.000 0.000 0.306 35 T C 0.143 174.838 174.700 -0.008 0.000 1.313 35 T CA -0.350 61.744 62.100 -0.010 0.000 1.012 35 T CB 0.917 69.778 68.868 -0.011 0.000 1.298 35 T HN 0.405 nan 8.240 nan 0.000 0.502 36 D N 0.494 120.888 120.400 -0.010 0.000 2.392 36 D HA -0.018 4.622 4.640 -0.000 0.000 0.228 36 D C 1.027 177.323 176.300 -0.007 0.000 1.003 36 D CA 0.916 54.911 54.000 -0.008 0.000 0.917 36 D CB 0.139 40.934 40.800 -0.009 0.000 0.890 36 D HN 0.344 nan 8.370 nan 0.000 0.532 37 K N -1.219 119.176 120.400 -0.008 0.000 2.358 37 K HA 0.169 4.489 4.320 -0.000 0.000 0.197 37 K C 0.025 176.622 176.600 -0.004 0.000 1.025 37 K CA 0.071 56.353 56.287 -0.008 0.000 1.104 37 K CB 0.799 33.290 32.500 -0.014 0.000 0.855 37 K HN -0.026 nan 8.250 nan 0.000 0.531 38 T N 0.688 115.242 114.554 -0.000 0.000 2.932 38 T HA 0.325 4.675 4.350 -0.000 0.000 0.289 38 T C -0.365 174.346 174.700 0.018 0.000 1.039 38 T CA -0.753 61.352 62.100 0.009 0.000 1.024 38 T CB 1.012 69.886 68.868 0.009 0.000 1.090 38 T HN -0.146 nan 8.240 nan 0.000 0.496 39 I N 2.938 123.528 120.570 0.034 0.000 2.815 39 I HA 0.059 4.229 4.170 -0.000 0.000 0.291 39 I C 0.960 177.116 176.117 0.064 0.000 1.209 39 I CA 0.593 61.929 61.300 0.060 0.000 1.431 39 I CB 0.305 38.363 38.000 0.096 0.000 1.351 39 I HN 0.600 nan 8.210 nan 0.000 0.585 40 T N 7.755 122.337 114.554 0.047 0.000 2.753 40 T HA 0.332 4.682 4.350 -0.000 0.000 0.297 40 T C -2.030 172.621 174.700 -0.082 0.000 0.981 40 T CA -1.203 60.889 62.100 -0.014 0.000 0.956 40 T CB 0.916 69.767 68.868 -0.029 0.000 0.936 40 T HN 0.414 nan 8.240 nan 0.000 0.463 41 P HA 0.127 nan 4.420 nan 0.000 0.267 41 P C -0.050 176.867 177.300 -0.638 0.000 1.201 41 P CA -0.230 62.342 63.100 -0.880 0.000 0.775 41 P CB 0.514 31.661 31.700 -0.923 0.000 0.854 42 S N 0.030 115.277 115.700 -0.754 0.000 2.701 42 S HA 0.601 5.071 4.470 -0.000 0.000 0.228 42 S C 0.068 174.530 174.600 -0.230 0.000 0.948 42 S CA 0.005 58.034 58.200 -0.285 0.000 1.129 42 S CB -0.315 62.872 63.200 -0.021 0.000 1.352 42 S HN 0.896 nan 8.310 nan 0.000 0.446 43 G N 0.991 109.505 108.800 -0.477 0.000 2.336 43 G HA2 0.367 4.327 3.960 -0.000 0.000 0.286 43 G HA3 0.367 4.327 3.960 -0.000 0.000 0.286 43 G C -0.369 174.331 174.900 -0.333 0.000 1.269 43 G CA -0.011 44.947 45.100 -0.237 0.000 0.873 43 G HN 0.671 nan 8.290 nan 0.000 0.494 44 T N -0.457 114.098 114.554 0.003 0.000 3.820 44 T HA 0.480 4.830 4.350 -0.000 0.000 0.224 44 T C -0.003 174.812 174.700 0.191 0.000 0.869 44 T CA 0.050 62.183 62.100 0.055 0.000 0.932 44 T CB -1.051 67.876 68.868 0.099 0.000 1.259 44 T HN 0.984 nan 8.240 nan 0.000 0.676 45 W N -1.448 119.857 121.300 0.009 0.000 3.074 45 W HA 0.738 5.398 4.660 -0.000 0.000 0.332 45 W C -1.401 175.127 176.519 0.015 0.000 1.253 45 W CA -1.261 56.093 57.345 0.013 0.000 1.180 45 W CB 1.150 30.621 29.460 0.019 0.000 1.445 45 W HN 0.032 nan 8.180 nan 0.000 0.573 46 S N 0.515 116.412 115.700 0.328 0.000 2.607 46 S HA 0.446 4.916 4.470 -0.000 0.000 0.303 46 S C 1.063 175.880 174.600 0.361 0.000 1.086 46 S CA -0.653 57.668 58.200 0.202 0.000 0.995 46 S CB 1.295 64.569 63.200 0.124 0.000 1.084 46 S HN 0.530 nan 8.310 nan 0.000 0.507 47 I N 0.837 121.562 120.570 0.258 0.000 2.493 47 I HA 0.404 4.574 4.170 -0.000 0.000 0.254 47 I C 0.882 177.112 176.117 0.190 0.000 1.160 47 I CA 0.716 62.173 61.300 0.261 0.000 1.445 47 I CB -0.436 37.674 38.000 0.184 0.000 1.086 47 I HN 0.590 nan 8.210 nan 0.000 0.433 48 G N 0.218 109.115 108.800 0.162 0.000 2.322 48 G HA2 0.647 4.607 3.960 -0.000 0.000 0.295 48 G HA3 0.647 4.607 3.960 -0.000 0.000 0.295 48 G C -2.118 172.875 174.900 0.154 0.000 1.369 48 G CA -0.285 44.917 45.100 0.169 0.000 0.821 48 G HN 0.506 nan 8.290 nan 0.000 0.536 49 A N -0.219 122.723 122.820 0.204 0.000 2.422 49 A HA 0.866 5.186 4.320 -0.000 0.000 0.302 49 A C -0.346 177.393 177.584 0.257 0.000 1.041 49 A CA -0.608 51.543 52.037 0.191 0.000 0.708 49 A CB 1.814 20.908 19.000 0.156 0.000 1.257 49 A HN 1.089 nan 8.150 nan 0.000 0.414 50 R N 1.753 122.364 120.500 0.185 0.000 2.221 50 R HA 0.641 4.981 4.340 -0.000 0.000 0.327 50 R C -0.473 175.959 176.300 0.219 0.000 1.033 50 R CA 0.248 56.465 56.100 0.196 0.000 0.887 50 R CB 0.922 31.287 30.300 0.108 0.000 1.057 50 R HN 0.980 nan 8.270 nan 0.000 0.455 51 A N 4.329 127.343 122.820 0.324 0.000 2.409 51 A HA 0.586 4.906 4.320 -0.000 0.000 0.300 51 A C 0.704 178.482 177.584 0.323 0.000 1.273 51 A CA -0.066 52.151 52.037 0.300 0.000 0.774 51 A CB 0.777 19.988 19.000 0.352 0.000 1.144 51 A HN 1.085 nan 8.150 nan 0.000 0.472 52 G N 2.269 111.195 108.800 0.210 0.000 2.634 52 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.318 52 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.318 52 G C 0.611 175.602 174.900 0.152 0.000 1.207 52 G CA 0.943 46.153 45.100 0.183 0.000 0.987 52 G HN 0.598 nan 8.290 nan 0.000 0.547 53 D N 0.728 121.235 120.400 0.178 0.000 2.348 53 D HA 0.239 4.879 4.640 -0.000 0.000 0.211 53 D C 0.890 177.081 176.300 -0.181 0.000 0.998 53 D CA 0.407 54.364 54.000 -0.071 0.000 0.873 53 D CB 0.060 40.751 40.800 -0.182 0.000 0.925 53 D HN 0.218 nan 8.370 nan 0.000 0.524 54 F N 0.201 120.234 119.950 0.138 0.000 2.403 54 F HA 0.359 4.886 4.527 -0.000 0.000 0.326 54 F C 0.487 176.322 175.800 0.058 0.000 1.081 54 F CA -0.895 57.151 58.000 0.077 0.000 1.041 54 F CB 1.540 40.539 39.000 -0.002 0.000 1.234 54 F HN -0.421 nan 8.300 nan 0.000 0.503 55 V N 2.901 122.899 119.914 0.140 0.000 2.483 55 V HA 0.347 4.467 4.120 -0.000 0.000 0.297 55 V C -0.954 175.198 176.094 0.096 0.000 1.027 55 V CA -0.901 61.496 62.300 0.162 0.000 0.855 55 V CB 1.284 33.154 31.823 0.079 0.000 0.995 55 V HN 0.474 nan 8.190 nan 0.000 0.424 56 F N 5.282 125.385 119.950 0.255 0.000 2.411 56 F HA 0.598 5.125 4.527 -0.000 0.000 0.352 56 F C 0.062 175.982 175.800 0.200 0.000 1.123 56 F CA -0.766 57.378 58.000 0.240 0.000 1.044 56 F CB 1.406 40.506 39.000 0.166 0.000 1.135 56 F HN 0.197 nan 8.300 nan 0.000 0.461 57 I N 2.632 123.419 120.570 0.363 0.000 2.385 57 I HA 0.348 4.518 4.170 -0.000 0.000 0.294 57 I C 0.858 177.110 176.117 0.224 0.000 0.988 57 I CA -0.696 60.759 61.300 0.258 0.000 1.265 57 I CB 0.927 39.063 38.000 0.227 0.000 1.388 57 I HN 0.613 nan 8.210 nan 0.000 0.480 58 G N 3.501 112.405 108.800 0.174 0.000 2.667 58 G HA2 0.392 4.352 3.960 -0.000 0.000 0.250 58 G HA3 0.392 4.352 3.960 -0.000 0.000 0.250 58 G C 0.462 175.399 174.900 0.062 0.000 1.212 58 G CA -0.361 44.806 45.100 0.113 0.000 0.874 58 G HN 0.852 nan 8.290 nan 0.000 0.561 59 G N -0.419 108.385 108.800 0.007 0.000 2.368 59 G HA2 0.366 4.326 3.960 -0.000 0.000 0.233 59 G HA3 0.366 4.326 3.960 -0.000 0.000 0.233 59 G C -0.038 174.848 174.900 -0.022 0.000 1.267 59 G CA 0.001 45.103 45.100 0.002 0.000 0.873 59 G HN 0.399 nan 8.290 nan 0.000 0.539 60 M N 2.406 122.020 119.600 0.024 0.000 2.501 60 M HA 0.370 4.850 4.480 -0.000 0.000 0.293 60 M C -0.424 175.900 176.300 0.040 0.000 1.192 60 M CA -0.660 54.624 55.300 -0.027 0.000 0.886 60 M CB 2.489 35.071 32.600 -0.031 0.000 1.710 60 M HN 0.913 nan 8.290 nan 0.000 0.457 61 H N -1.177 117.857 119.070 -0.061 0.000 2.960 61 H HA 0.536 5.092 4.556 -0.000 0.000 0.303 61 H C 0.168 175.479 175.328 -0.028 0.000 1.412 61 H CA -0.828 55.187 56.048 -0.054 0.000 1.227 61 H CB 0.853 30.578 29.762 -0.061 0.000 1.912 61 H HN 0.770 nan 8.280 nan 0.000 0.583 62 G N 1.423 110.279 108.800 0.093 0.000 3.392 62 G HA2 0.158 4.118 3.960 -0.000 0.000 0.247 62 G HA3 0.158 4.118 3.960 -0.000 0.000 0.247 62 G C 0.275 175.185 174.900 0.017 0.000 1.161 62 G CA 0.292 45.414 45.100 0.037 0.000 1.739 62 G HN 0.812 nan 8.290 nan 0.000 0.619 63 T N -2.400 112.111 114.554 -0.072 0.000 2.899 63 T HA 0.389 4.739 4.350 -0.000 0.000 0.284 63 T C -0.308 174.377 174.700 -0.026 0.000 1.004 63 T CA -0.822 61.249 62.100 -0.048 0.000 1.043 63 T CB 2.254 71.049 68.868 -0.121 0.000 1.013 63 T HN 0.088 nan 8.240 nan 0.000 0.518 64 D N -0.444 119.956 120.400 0.000 0.000 2.264 64 D HA 0.209 4.849 4.640 -0.000 0.000 0.250 64 D C 1.609 177.912 176.300 0.004 0.000 1.113 64 D CA -0.933 53.071 54.000 0.005 0.000 0.871 64 D CB 1.105 41.913 40.800 0.014 0.000 1.167 64 D HN 0.665 nan 8.370 nan 0.000 0.447 65 R N 2.204 122.707 120.500 0.004 0.000 2.120 65 R HA -0.095 4.245 4.340 -0.000 0.000 0.234 65 R C 1.311 177.619 176.300 0.013 0.000 1.123 65 R CA 1.025 57.130 56.100 0.009 0.000 0.975 65 R CB -0.679 29.626 30.300 0.008 0.000 0.866 65 R HN 0.312 nan 8.270 nan 0.000 0.446 66 V N 1.407 121.328 119.914 0.011 0.000 2.239 66 V HA -0.194 3.926 4.120 -0.000 0.000 0.242 66 V C 2.243 178.346 176.094 0.015 0.000 1.038 66 V CA 2.304 64.610 62.300 0.010 0.000 1.002 66 V CB -0.765 31.063 31.823 0.009 0.000 0.641 66 V HN 0.411 nan 8.190 nan 0.000 0.449 67 T N -0.032 114.532 114.554 0.017 0.000 2.607 67 T HA -0.052 4.298 4.350 -0.000 0.000 0.267 67 T C 1.611 176.329 174.700 0.030 0.000 1.049 67 T CA 2.220 64.333 62.100 0.022 0.000 1.162 67 T CB -0.754 68.128 68.868 0.023 0.000 0.863 67 T HN 0.975 nan 8.240 nan 0.000 0.424 68 G N 1.064 109.884 108.800 0.033 0.000 2.175 68 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.244 68 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.244 68 G C 0.069 175.003 174.900 0.057 0.000 0.982 68 G CA 0.096 45.226 45.100 0.050 0.000 0.641 68 G HN 0.517 nan 8.290 nan 0.000 0.527 69 K N 0.044 120.472 120.400 0.047 0.000 2.098 69 K HA 0.663 4.983 4.320 -0.000 0.000 0.258 69 K C 0.896 177.528 176.600 0.053 0.000 0.973 69 K CA -0.793 55.526 56.287 0.053 0.000 0.898 69 K CB 1.092 33.617 32.500 0.041 0.000 1.057 69 K HN 0.213 nan 8.250 nan 0.000 0.447 70 M N 1.074 120.716 119.600 0.070 0.000 2.184 70 M HA 0.061 4.541 4.480 -0.000 0.000 0.296 70 M C -0.115 176.213 176.300 0.046 0.000 1.165 70 M CA 0.056 55.399 55.300 0.072 0.000 1.175 70 M CB 0.592 33.239 32.600 0.078 0.000 1.392 70 M HN 0.209 nan 8.290 nan 0.000 0.457 71 V N 0.541 120.480 119.914 0.041 0.000 2.715 71 V HA 0.281 4.401 4.120 -0.000 0.000 0.310 71 V C -0.778 175.334 176.094 0.030 0.000 1.054 71 V CA -0.932 61.388 62.300 0.033 0.000 0.928 71 V CB 2.195 34.036 31.823 0.031 0.000 1.007 71 V HN 0.703 nan 8.190 nan 0.000 0.437 72 D N 2.631 123.048 120.400 0.029 0.000 2.302 72 D HA 0.568 5.208 4.640 -0.000 0.000 0.248 72 D C 0.397 176.716 176.300 0.032 0.000 1.094 72 D CA 0.947 54.964 54.000 0.029 0.000 0.897 72 D CB 1.563 42.380 40.800 0.027 0.000 1.200 72 D HN 1.034 nan 8.370 nan 0.000 0.429 73 G N 2.371 111.193 108.800 0.035 0.000 3.233 73 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.686 73 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.686 73 G C 0.302 175.227 174.900 0.043 0.000 1.153 73 G CA -0.728 44.398 45.100 0.043 0.000 0.853 73 G HN 0.295 nan 8.290 nan 0.000 0.582 74 D N 0.590 121.028 120.400 0.064 0.000 2.103 74 D HA -0.106 4.534 4.640 -0.000 0.000 0.190 74 D C 2.015 178.346 176.300 0.051 0.000 0.997 74 D CA 1.683 55.720 54.000 0.062 0.000 0.833 74 D CB -0.019 40.903 40.800 0.204 0.000 0.961 74 D HN 0.747 nan 8.370 nan 0.000 0.447 75 E N 0.408 120.656 120.200 0.080 0.000 2.017 75 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 75 E C 2.068 178.710 176.600 0.070 0.000 0.997 75 E CA 1.130 57.577 56.400 0.079 0.000 0.804 75 E CB -0.123 29.622 29.700 0.075 0.000 0.757 75 E HN 0.153 nan 8.360 nan 0.000 0.448 76 A N 1.382 124.236 122.820 0.057 0.000 1.929 76 A HA -0.333 3.987 4.320 -0.000 0.000 0.221 76 A C 2.201 179.819 177.584 0.056 0.000 1.211 76 A CA 2.339 54.407 52.037 0.052 0.000 0.657 76 A CB -0.812 18.213 19.000 0.042 0.000 0.827 76 A HN 0.279 nan 8.150 nan 0.000 0.462 77 R N -0.628 119.898 120.500 0.044 0.000 2.081 77 R HA -0.013 4.327 4.340 -0.000 0.000 0.235 77 R C 1.907 178.239 176.300 0.054 0.000 1.131 77 R CA 1.755 57.875 56.100 0.034 0.000 0.960 77 R CB -0.410 29.890 30.300 -0.000 0.000 0.856 77 R HN 0.587 nan 8.270 nan 0.000 0.436 78 I N -0.182 120.432 120.570 0.072 0.000 2.500 78 I HA -0.136 4.034 4.170 -0.000 0.000 0.252 78 I C 2.336 178.620 176.117 0.278 0.000 1.142 78 I CA 0.634 62.020 61.300 0.144 0.000 1.451 78 I CB -0.091 38.000 38.000 0.152 0.000 1.093 78 I HN 0.091 nan 8.210 nan 0.000 0.430 79 R N 1.286 121.910 120.500 0.206 0.000 2.081 79 R HA -0.181 4.159 4.340 -0.000 0.000 0.235 79 R C 2.251 178.673 176.300 0.202 0.000 1.131 79 R CA 1.568 57.795 56.100 0.211 0.000 0.960 79 R CB -0.385 29.982 30.300 0.111 0.000 0.856 79 R HN 0.026 nan 8.270 nan 0.000 0.436 80 R N 0.055 120.632 120.500 0.128 0.000 2.092 80 R HA 0.019 4.359 4.340 -0.000 0.000 0.231 80 R C 2.196 178.542 176.300 0.076 0.000 1.119 80 R CA 1.837 57.987 56.100 0.084 0.000 0.970 80 R CB -0.526 29.804 30.300 0.050 0.000 0.864 80 R HN 0.417 nan 8.270 nan 0.000 0.440 81 M N -0.939 118.706 119.600 0.074 0.000 2.065 81 M HA -0.191 4.289 4.480 -0.000 0.000 0.259 81 M C 1.437 177.734 176.300 -0.005 0.000 1.071 81 M CA 1.921 57.221 55.300 0.001 0.000 1.109 81 M CB -0.262 32.314 32.600 -0.040 0.000 1.313 81 M HN 0.147 nan 8.290 nan 0.000 0.408 82 F N 1.214 121.218 119.950 0.090 0.000 2.095 82 F HA -0.288 4.239 4.527 -0.000 0.000 0.298 82 F C 2.140 177.986 175.800 0.076 0.000 1.104 82 F CA 1.933 60.005 58.000 0.121 0.000 1.232 82 F CB -0.843 38.245 39.000 0.147 0.000 0.987 82 F HN 0.262 nan 8.300 nan 0.000 0.475 83 D N -0.082 120.454 120.400 0.226 0.000 2.133 83 D HA -0.189 4.451 4.640 -0.000 0.000 0.195 83 D C 1.830 178.170 176.300 0.067 0.000 0.997 83 D CA 1.518 55.584 54.000 0.111 0.000 0.840 83 D CB -0.735 40.111 40.800 0.076 0.000 0.947 83 D HN 0.393 nan 8.370 nan 0.000 0.452 84 N N -0.087 118.644 118.700 0.051 0.000 2.058 84 N HA -0.126 4.614 4.740 -0.000 0.000 0.191 84 N C 1.903 177.431 175.510 0.029 0.000 1.037 84 N CA 0.845 53.907 53.050 0.020 0.000 0.848 84 N CB -0.120 38.359 38.487 -0.014 0.000 1.021 84 N HN 0.106 nan 8.380 nan 0.000 0.422 85 M N 0.922 120.553 119.600 0.052 0.000 2.080 85 M HA -0.184 4.296 4.480 -0.000 0.000 0.260 85 M C 1.769 178.106 176.300 0.062 0.000 1.068 85 M CA 1.612 56.963 55.300 0.085 0.000 1.109 85 M CB -0.097 32.585 32.600 0.136 0.000 1.342 85 M HN 0.170 nan 8.290 nan 0.000 0.405 86 L N 0.008 121.287 121.223 0.092 0.000 2.056 86 L HA -0.147 4.193 4.340 -0.000 0.000 0.207 86 L C 2.810 179.645 176.870 -0.057 0.000 1.078 86 L CA 1.102 55.956 54.840 0.023 0.000 0.749 86 L CB -1.028 41.066 42.059 0.058 0.000 0.901 86 L HN 0.423 nan 8.230 nan 0.000 0.433 87 A N 0.312 123.117 122.820 -0.025 0.000 1.892 87 A HA -0.292 4.028 4.320 -0.000 0.000 0.218 87 A C 2.538 180.091 177.584 -0.052 0.000 1.188 87 A CA 2.203 54.219 52.037 -0.035 0.000 0.631 87 A CB -0.906 18.087 19.000 -0.013 0.000 0.822 87 A HN 0.426 nan 8.150 nan 0.000 0.447 88 A N -0.360 122.435 122.820 -0.042 0.000 1.908 88 A HA 0.120 4.440 4.320 -0.000 0.000 0.218 88 A C 2.542 180.053 177.584 -0.122 0.000 1.181 88 A CA 2.368 54.377 52.037 -0.046 0.000 0.627 88 A CB -1.131 17.867 19.000 -0.002 0.000 0.818 88 A HN 1.188 nan 8.150 nan 0.000 0.445 89 A N -0.619 122.053 122.820 -0.246 0.000 1.865 89 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 89 A C 2.052 179.473 177.584 -0.272 0.000 1.191 89 A CA 1.983 53.748 52.037 -0.453 0.000 0.623 89 A CB -0.574 17.876 19.000 -0.917 0.000 0.826 89 A HN 0.455 nan 8.150 nan 0.000 0.444 90 E N 0.165 120.254 120.200 -0.184 0.000 2.130 90 E HA -0.194 4.156 4.350 -0.000 0.000 0.196 90 E C 2.182 178.728 176.600 -0.090 0.000 0.998 90 E CA 1.380 57.709 56.400 -0.117 0.000 0.806 90 E CB -0.463 29.187 29.700 -0.084 0.000 0.738 90 E HN 0.507 nan 8.360 nan 0.000 0.459 91 A N 0.262 123.035 122.820 -0.079 0.000 2.070 91 A HA -0.012 4.308 4.320 -0.000 0.000 0.220 91 A C 2.069 179.625 177.584 -0.048 0.000 1.159 91 A CA 1.746 53.752 52.037 -0.051 0.000 0.656 91 A CB -0.210 18.768 19.000 -0.036 0.000 0.800 91 A HN 0.249 nan 8.150 nan 0.000 0.453 92 A N -2.249 120.530 122.820 -0.069 0.000 2.390 92 A HA 0.476 4.796 4.320 -0.000 0.000 0.232 92 A C 1.433 178.977 177.584 -0.066 0.000 1.233 92 A CA 0.925 52.931 52.037 -0.052 0.000 0.907 92 A CB -0.466 18.509 19.000 -0.041 0.000 0.967 92 A HN 1.819 nan 8.150 nan 0.000 0.512 93 G N -1.419 107.331 108.800 -0.082 0.000 2.165 93 G HA2 0.223 4.183 3.960 -0.000 0.000 0.226 93 G HA3 0.223 4.183 3.960 -0.000 0.000 0.226 93 G C 0.112 174.956 174.900 -0.093 0.000 1.035 93 G CA 0.157 45.211 45.100 -0.078 0.000 0.744 93 G HN 1.659 nan 8.290 nan 0.000 0.501 94 A N -0.060 122.681 122.820 -0.131 0.000 2.355 94 A HA 0.974 5.294 4.320 -0.000 0.000 0.317 94 A C 0.372 177.884 177.584 -0.120 0.000 1.094 94 A CA 0.528 52.488 52.037 -0.128 0.000 0.764 94 A CB 1.373 20.239 19.000 -0.223 0.000 1.230 94 A HN 1.622 nan 8.150 nan 0.000 0.448 95 T N -0.870 113.681 114.554 -0.005 0.000 2.923 95 T HA 0.382 4.732 4.350 -0.000 0.000 0.281 95 T C 1.125 175.922 174.700 0.162 0.000 0.995 95 T CA -0.166 61.945 62.100 0.018 0.000 0.985 95 T CB 1.164 70.036 68.868 0.006 0.000 1.114 95 T HN 0.759 nan 8.240 nan 0.000 0.548 96 K N 0.128 120.586 120.400 0.097 0.000 2.211 96 K HA -0.051 4.269 4.320 -0.000 0.000 0.204 96 K C 1.996 178.810 176.600 0.356 0.000 1.047 96 K CA 1.372 57.763 56.287 0.173 0.000 0.935 96 K CB -0.704 31.571 32.500 -0.375 0.000 0.728 96 K HN 0.590 nan 8.250 nan 0.000 0.452 97 A N 1.483 124.430 122.820 0.212 0.000 2.235 97 A HA -0.049 4.271 4.320 -0.000 0.000 0.208 97 A C 0.836 178.549 177.584 0.214 0.000 1.172 97 A CA 0.985 53.156 52.037 0.223 0.000 0.786 97 A CB -0.045 19.023 19.000 0.112 0.000 0.804 97 A HN 0.340 nan 8.150 nan 0.000 0.479 98 D N 0.097 120.660 120.400 0.272 0.000 2.360 98 D HA 0.239 4.879 4.640 -0.000 0.000 0.210 98 D C 0.791 177.226 176.300 0.224 0.000 1.047 98 D CA 0.580 54.735 54.000 0.258 0.000 0.854 98 D CB 0.023 40.978 40.800 0.259 0.000 0.936 98 D HN 0.373 nan 8.370 nan 0.000 0.514 99 A N 1.187 124.078 122.820 0.119 0.000 2.522 99 A HA 0.212 4.532 4.320 -0.000 0.000 0.256 99 A C 1.492 178.968 177.584 -0.181 0.000 1.086 99 A CA -0.080 51.741 52.037 -0.360 0.000 0.763 99 A CB 0.287 19.124 19.000 -0.271 0.000 1.024 99 A HN 0.105 nan 8.150 nan 0.000 0.502 100 V N 0.647 120.443 119.914 -0.197 0.000 3.565 100 V HA 0.416 4.536 4.120 -0.000 0.000 0.260 100 V C 0.580 176.611 176.094 -0.105 0.000 1.231 100 V CA 0.915 63.166 62.300 -0.082 0.000 1.100 100 V CB -0.819 31.018 31.823 0.024 0.000 0.807 100 V HN 0.941 nan 8.190 nan 0.000 0.454 101 R N 0.282 120.681 120.500 -0.169 0.000 2.563 101 R HA 0.590 4.930 4.340 -0.000 0.000 0.262 101 R C -2.299 173.907 176.300 -0.155 0.000 1.128 101 R CA -0.711 55.312 56.100 -0.129 0.000 0.969 101 R CB 1.521 31.778 30.300 -0.071 0.000 1.251 101 R HN 0.317 nan 8.270 nan 0.000 0.442 102 L N 3.590 124.734 121.223 -0.131 0.000 2.349 102 L HA 0.499 4.839 4.340 -0.000 0.000 0.278 102 L C -0.614 176.175 176.870 -0.134 0.000 0.996 102 L CA -0.901 53.874 54.840 -0.108 0.000 0.825 102 L CB 2.384 44.401 42.059 -0.070 0.000 1.243 102 L HN 0.675 nan 8.230 nan 0.000 0.412 103 T N 2.731 117.191 114.554 -0.157 0.000 2.758 103 T HA 0.492 4.842 4.350 -0.000 0.000 0.285 103 T C -0.122 174.285 174.700 -0.489 0.000 0.981 103 T CA -0.397 61.511 62.100 -0.321 0.000 0.965 103 T CB 1.733 70.437 68.868 -0.272 0.000 0.927 103 T HN 0.186 nan 8.240 nan 0.000 0.448 104 V N 4.707 124.295 119.914 -0.542 0.000 2.384 104 V HA 0.511 4.631 4.120 -0.000 0.000 0.287 104 V C -0.812 174.961 176.094 -0.536 0.000 1.020 104 V CA -0.958 61.098 62.300 -0.407 0.000 0.850 104 V CB 0.622 32.345 31.823 -0.166 0.000 0.987 104 V HN 0.772 nan 8.190 nan 0.000 0.436 105 F N 4.760 124.692 119.950 -0.029 0.000 2.427 105 F HA 0.741 5.268 4.527 -0.000 0.000 0.346 105 F C 0.248 176.037 175.800 -0.018 0.000 1.120 105 F CA -0.817 57.171 58.000 -0.020 0.000 1.033 105 F CB 1.812 40.792 39.000 -0.033 0.000 1.126 105 F HN 0.430 nan 8.300 nan 0.000 0.462 106 V N -0.273 119.740 119.914 0.164 0.000 3.074 106 V HA 0.545 4.665 4.120 -0.000 0.000 0.314 106 V C 0.131 176.315 176.094 0.150 0.000 1.117 106 V CA -0.532 61.846 62.300 0.131 0.000 1.014 106 V CB 1.715 33.631 31.823 0.156 0.000 1.057 106 V HN 0.697 nan 8.190 nan 0.000 0.438 107 T N 0.968 115.629 114.554 0.177 0.000 3.067 107 T HA 0.187 4.537 4.350 -0.000 0.000 0.257 107 T C -0.054 174.750 174.700 0.173 0.000 1.105 107 T CA 1.552 63.748 62.100 0.160 0.000 1.104 107 T CB -0.373 68.585 68.868 0.149 0.000 0.925 107 T HN 0.946 nan 8.240 nan 0.000 0.498 108 D N 0.342 120.881 120.400 0.231 0.000 2.312 108 D HA 0.108 4.748 4.640 -0.000 0.000 0.229 108 D C 0.600 176.943 176.300 0.072 0.000 1.337 108 D CA -0.311 53.740 54.000 0.086 0.000 0.964 108 D CB 0.861 41.636 40.800 -0.042 0.000 1.456 108 D HN -0.076 nan 8.370 nan 0.000 0.547 109 V N 3.923 123.869 119.914 0.054 0.000 2.453 109 V HA -0.016 4.104 4.120 -0.000 0.000 0.247 109 V C 2.147 178.243 176.094 0.003 0.000 1.048 109 V CA 2.486 64.817 62.300 0.052 0.000 1.049 109 V CB -0.259 31.585 31.823 0.036 0.000 0.672 109 V HN 0.612 nan 8.190 nan 0.000 0.457 110 A N -0.459 122.341 122.820 -0.033 0.000 1.940 110 A HA -0.265 4.055 4.320 -0.000 0.000 0.219 110 A C 2.385 179.910 177.584 -0.098 0.000 1.176 110 A CA 2.307 54.311 52.037 -0.056 0.000 0.631 110 A CB -0.516 18.450 19.000 -0.057 0.000 0.814 110 A HN 0.594 nan 8.150 nan 0.000 0.446 111 K N -2.540 117.740 120.400 -0.199 0.000 2.166 111 K HA -0.002 4.318 4.320 -0.000 0.000 0.201 111 K C 1.120 177.529 176.600 -0.318 0.000 1.052 111 K CA 0.853 56.925 56.287 -0.357 0.000 0.969 111 K CB 0.022 32.125 32.500 -0.661 0.000 0.761 111 K HN 0.513 nan 8.250 nan 0.000 0.459 112 Y N -0.029 120.282 120.300 0.018 0.000 2.462 112 Y HA 0.234 4.784 4.550 -0.000 0.000 0.253 112 Y C 2.009 177.925 175.900 0.028 0.000 1.095 112 Y CA -0.227 57.890 58.100 0.028 0.000 1.283 112 Y CB 0.066 38.548 38.460 0.036 0.000 1.138 112 Y HN -0.050 nan 8.280 nan 0.000 0.522 113 R N 0.801 121.382 120.500 0.134 0.000 2.081 113 R HA -0.113 4.226 4.340 -0.000 0.000 0.235 113 R C -1.003 175.330 176.300 0.054 0.000 1.131 113 R CA 1.489 57.636 56.100 0.077 0.000 0.960 113 R CB -1.062 29.256 30.300 0.029 0.000 0.856 113 R HN 0.224 nan 8.270 nan 0.000 0.436 114 P HA -0.064 nan 4.420 nan 0.000 0.217 114 P C 1.420 178.751 177.300 0.051 0.000 1.151 114 P CA 0.824 63.939 63.100 0.025 0.000 0.828 114 P CB 0.027 31.733 31.700 0.011 0.000 0.788 115 V N -0.341 119.632 119.914 0.100 0.000 2.407 115 V HA -0.194 3.926 4.120 -0.000 0.000 0.248 115 V C 2.475 178.637 176.094 0.114 0.000 1.055 115 V CA 1.667 64.040 62.300 0.122 0.000 1.049 115 V CB -1.209 30.734 31.823 0.199 0.000 0.662 115 V HN -0.031 nan 8.190 nan 0.000 0.455 116 V N 0.623 120.617 119.914 0.133 0.000 2.343 116 V HA -0.246 3.873 4.120 -0.000 0.000 0.247 116 V C 2.365 178.490 176.094 0.051 0.000 1.051 116 V CA 2.121 64.511 62.300 0.150 0.000 1.036 116 V CB -0.864 31.063 31.823 0.174 0.000 0.654 116 V HN 0.563 nan 8.190 nan 0.000 0.451 117 N N 0.576 119.280 118.700 0.007 0.000 2.043 117 N HA -0.206 4.534 4.740 -0.000 0.000 0.193 117 N C 1.834 177.317 175.510 -0.046 0.000 1.037 117 N CA 1.798 54.812 53.050 -0.059 0.000 0.851 117 N CB -0.485 37.962 38.487 -0.067 0.000 1.027 117 N HN 0.470 nan 8.380 nan 0.000 0.422 118 K N 1.294 121.689 120.400 -0.008 0.000 2.020 118 K HA -0.061 4.259 4.320 -0.000 0.000 0.212 118 K C 1.782 178.383 176.600 0.001 0.000 1.050 118 K CA 1.215 57.505 56.287 0.006 0.000 0.929 118 K CB -0.708 31.806 32.500 0.024 0.000 0.714 118 K HN -0.025 nan 8.250 nan 0.000 0.443 119 V N 1.277 121.187 119.914 -0.006 0.000 2.515 119 V HA -0.217 3.903 4.120 -0.000 0.000 0.250 119 V C 2.423 178.441 176.094 -0.128 0.000 1.058 119 V CA 2.024 64.294 62.300 -0.051 0.000 1.064 119 V CB -0.518 31.291 31.823 -0.024 0.000 0.675 119 V HN 0.445 nan 8.190 nan 0.000 0.461 120 Q N -0.697 119.022 119.800 -0.136 0.000 2.230 120 Q HA -0.160 4.180 4.340 -0.000 0.000 0.202 120 Q C 2.357 178.480 176.000 0.205 0.000 0.963 120 Q CA 0.936 56.741 55.803 0.003 0.000 0.866 120 Q CB -0.094 28.576 28.738 -0.113 0.000 0.931 120 Q HN 0.543 nan 8.270 nan 0.000 0.452 121 K N 0.659 121.118 120.400 0.099 0.000 2.057 121 K HA -0.140 4.180 4.320 -0.000 0.000 0.206 121 K C 1.449 178.122 176.600 0.120 0.000 1.050 121 K CA 1.148 57.524 56.287 0.149 0.000 0.935 121 K CB 0.089 32.634 32.500 0.076 0.000 0.715 121 K HN 0.169 nan 8.250 nan 0.000 0.439 122 D N 0.718 121.152 120.400 0.056 0.000 2.149 122 D HA -0.146 4.494 4.640 -0.000 0.000 0.198 122 D C 1.860 178.159 176.300 -0.001 0.000 0.990 122 D CA 1.088 55.101 54.000 0.021 0.000 0.839 122 D CB -0.002 40.797 40.800 -0.002 0.000 0.948 122 D HN 0.255 nan 8.370 nan 0.000 0.460 123 I N -1.222 119.348 120.570 -0.000 0.000 2.512 123 I HA -0.063 4.107 4.170 -0.000 0.000 0.247 123 I C 1.845 177.863 176.117 -0.165 0.000 1.094 123 I CA 0.332 61.542 61.300 -0.149 0.000 1.427 123 I CB 0.135 37.940 38.000 -0.326 0.000 1.149 123 I HN 0.026 nan 8.210 nan 0.000 0.438 124 W N 1.876 123.175 121.300 -0.003 0.000 3.290 124 W HA 0.228 4.888 4.660 -0.000 0.000 0.287 124 W C 1.528 178.020 176.519 -0.046 0.000 1.288 124 W CA 0.796 58.130 57.345 -0.018 0.000 1.725 124 W CB -0.363 29.109 29.460 0.019 0.000 1.103 124 W HN 0.331 nan 8.180 nan 0.000 0.670 125 G N 2.905 111.820 108.800 0.192 0.000 2.629 125 G HA2 -0.434 3.526 3.960 -0.000 0.000 0.313 125 G HA3 -0.434 3.526 3.960 -0.000 0.000 0.313 125 G C 0.617 175.624 174.900 0.179 0.000 1.217 125 G CA 1.319 46.496 45.100 0.127 0.000 0.994 125 G HN 0.274 nan 8.290 nan 0.000 0.549 126 D N 1.882 122.325 120.400 0.073 0.000 2.340 126 D HA 0.469 5.109 4.640 -0.000 0.000 0.217 126 D C 1.170 177.394 176.300 -0.127 0.000 1.081 126 D CA 1.410 55.465 54.000 0.090 0.000 0.842 126 D CB 0.074 40.905 40.800 0.051 0.000 0.934 126 D HN 2.145 nan 8.370 nan 0.000 0.511 127 G N 0.991 109.467 108.800 -0.540 0.000 2.353 127 G HA2 0.040 4.000 3.960 -0.000 0.000 0.615 127 G HA3 0.040 4.000 3.960 -0.000 0.000 0.615 127 G C -2.757 171.927 174.900 -0.360 0.000 1.280 127 G CA -0.630 43.917 45.100 -0.921 0.000 1.000 127 G HN 0.179 nan 8.290 nan 0.000 0.516 128 P HA 0.586 nan 4.420 nan 0.000 0.274 128 P C -1.164 175.818 177.300 -0.530 0.000 1.256 128 P CA -0.132 62.760 63.100 -0.346 0.000 0.795 128 P CB 0.328 31.955 31.700 -0.121 0.000 1.038 129 Y N -1.270 118.939 120.300 -0.151 0.000 2.468 129 Y HA 0.431 4.981 4.550 -0.000 0.000 0.342 129 Y C -1.674 174.022 175.900 -0.341 0.000 1.021 129 Y CA -2.415 55.453 58.100 -0.387 0.000 1.079 129 Y CB -0.090 38.152 38.460 -0.362 0.000 1.226 129 Y HN 0.258 nan 8.280 nan 0.000 0.460 130 P HA 0.105 nan 4.420 nan 0.000 0.266 130 P C -2.587 174.613 177.300 -0.166 0.000 1.195 130 P CA -0.949 62.012 63.100 -0.231 0.000 0.768 130 P CB -0.145 31.361 31.700 -0.323 0.000 0.838 131 P HA 0.218 nan 4.420 nan 0.000 0.268 131 P C -0.261 176.968 177.300 -0.119 0.000 1.204 131 P CA 0.181 63.221 63.100 -0.099 0.000 0.768 131 P CB 0.629 32.284 31.700 -0.075 0.000 0.842 132 R N 0.980 121.412 120.500 -0.114 0.000 2.774 132 R HA 0.729 5.069 4.340 -0.000 0.000 0.272 132 R C -1.442 174.790 176.300 -0.114 0.000 1.000 132 R CA -0.586 55.440 56.100 -0.123 0.000 0.906 132 R CB 1.970 32.188 30.300 -0.137 0.000 1.227 132 R HN 0.510 nan 8.270 nan 0.000 0.468 133 T N 0.849 115.322 114.554 -0.135 0.000 2.993 133 T HA 0.491 4.841 4.350 -0.000 0.000 0.312 133 T C -1.676 172.915 174.700 -0.182 0.000 1.115 133 T CA -0.511 61.507 62.100 -0.138 0.000 1.027 133 T CB 1.538 70.334 68.868 -0.120 0.000 1.116 133 T HN 0.203 nan 8.240 nan 0.000 0.464 134 V N 5.983 125.814 119.914 -0.139 0.000 2.407 134 V HA 0.565 4.685 4.120 -0.000 0.000 0.291 134 V C -0.440 175.595 176.094 -0.098 0.000 1.018 134 V CA -0.694 61.527 62.300 -0.131 0.000 0.842 134 V CB 1.109 32.893 31.823 -0.065 0.000 0.996 134 V HN 0.823 nan 8.190 nan 0.000 0.426 135 L N 3.715 124.869 121.223 -0.116 0.000 2.346 135 L HA 0.610 4.950 4.340 -0.000 0.000 0.274 135 L C -0.059 176.852 176.870 0.068 0.000 1.007 135 L CA -0.545 54.288 54.840 -0.010 0.000 0.818 135 L CB 1.930 44.012 42.059 0.039 0.000 1.284 135 L HN 0.551 nan 8.230 nan 0.000 0.424 136 Q N 1.237 121.081 119.800 0.073 0.000 2.293 136 Q HA 0.592 4.932 4.340 -0.000 0.000 0.251 136 Q C -1.392 174.673 176.000 0.108 0.000 0.930 136 Q CA -0.306 55.551 55.803 0.090 0.000 0.893 136 Q CB 1.817 30.592 28.738 0.061 0.000 1.215 136 Q HN 0.479 nan 8.270 nan 0.000 0.425 137 V N 5.176 125.152 119.914 0.103 0.000 2.851 137 V HA 0.243 4.363 4.120 -0.000 0.000 0.307 137 V C -1.877 174.240 176.094 0.039 0.000 1.129 137 V CA -1.180 61.164 62.300 0.074 0.000 0.932 137 V CB 2.160 34.039 31.823 0.094 0.000 1.024 137 V HN 0.838 nan 8.190 nan 0.000 0.426 138 P HA 0.119 nan 4.420 nan 0.000 0.223 138 P C 0.038 177.336 177.300 -0.002 0.000 1.151 138 P CA 0.885 63.990 63.100 0.008 0.000 0.787 138 P CB 0.609 32.309 31.700 -0.001 0.000 0.788 139 A N -1.245 121.561 122.820 -0.023 0.000 2.594 139 A HA 0.652 4.972 4.320 -0.000 0.000 0.296 139 A C -1.352 176.184 177.584 -0.081 0.000 1.061 139 A CA -0.586 51.425 52.037 -0.044 0.000 0.689 139 A CB 0.434 19.408 19.000 -0.043 0.000 1.280 139 A HN -0.009 nan 8.150 nan 0.000 0.406 140 L N 0.068 121.229 121.223 -0.104 0.000 2.230 140 L HA 0.495 4.835 4.340 -0.000 0.000 0.255 140 L C -0.687 176.066 176.870 -0.195 0.000 1.039 140 L CA -1.307 53.435 54.840 -0.163 0.000 0.846 140 L CB 1.076 43.030 42.059 -0.176 0.000 1.419 140 L HN 0.640 nan 8.230 nan 0.000 0.435 141 D N 1.807 122.047 120.400 -0.267 0.000 2.854 141 D HA -0.044 4.596 4.640 -0.000 0.000 0.243 141 D C 0.299 176.402 176.300 -0.328 0.000 1.243 141 D CA 1.054 54.865 54.000 -0.314 0.000 0.883 141 D CB 0.096 40.630 40.800 -0.443 0.000 1.145 141 D HN 0.514 nan 8.370 nan 0.000 0.555 142 Q N 0.656 120.353 119.800 -0.171 0.000 2.385 142 Q HA -0.236 4.104 4.340 -0.000 0.000 0.215 142 Q C 1.100 177.049 176.000 -0.085 0.000 0.671 142 Q CA 0.626 56.367 55.803 -0.104 0.000 1.335 142 Q CB -1.726 26.966 28.738 -0.077 0.000 1.425 142 Q HN 0.862 nan 8.270 nan 0.000 0.781 143 G N 0.467 109.209 108.800 -0.095 0.000 2.148 143 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.254 143 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.254 143 G C 0.003 174.863 174.900 -0.066 0.000 0.981 143 G CA 0.416 45.478 45.100 -0.062 0.000 0.670 143 G HN 0.439 nan 8.290 nan 0.000 0.528 144 D N -0.228 120.102 120.400 -0.115 0.000 2.335 144 D HA 0.296 4.936 4.640 -0.000 0.000 0.236 144 D C 2.041 178.281 176.300 -0.099 0.000 1.297 144 D CA 0.482 54.412 54.000 -0.116 0.000 0.906 144 D CB 0.214 40.889 40.800 -0.209 0.000 1.164 144 D HN 0.652 nan 8.370 nan 0.000 0.469 145 I N -2.200 118.296 120.570 -0.125 0.000 4.181 145 I HA 0.522 4.692 4.170 -0.000 0.000 0.331 145 I C 0.221 176.223 176.117 -0.193 0.000 1.312 145 I CA -0.206 60.986 61.300 -0.179 0.000 1.146 145 I CB 0.485 38.257 38.000 -0.380 0.000 1.074 145 I HN 0.216 nan 8.210 nan 0.000 0.402 146 A N 0.864 123.605 122.820 -0.132 0.000 2.547 146 A HA 0.767 5.087 4.320 -0.000 0.000 0.297 146 A C -1.198 176.383 177.584 -0.005 0.000 1.056 146 A CA -0.382 51.618 52.037 -0.061 0.000 0.688 146 A CB 1.493 20.439 19.000 -0.091 0.000 1.282 146 A HN 0.308 nan 8.150 nan 0.000 0.400 147 E N 1.132 121.367 120.200 0.058 0.000 2.340 147 E HA 0.737 5.087 4.350 -0.000 0.000 0.273 147 E C -1.853 174.833 176.600 0.143 0.000 0.891 147 E CA -0.579 55.880 56.400 0.098 0.000 0.757 147 E CB 2.116 31.855 29.700 0.066 0.000 1.231 147 E HN 0.715 nan 8.360 nan 0.000 0.439 148 I N 2.481 123.094 120.570 0.072 0.000 2.619 148 I HA 0.342 4.512 4.170 -0.000 0.000 0.292 148 I C -1.706 174.457 176.117 0.076 0.000 1.100 148 I CA -0.732 60.571 61.300 0.005 0.000 1.043 148 I CB 1.691 39.558 38.000 -0.221 0.000 1.239 148 I HN 0.460 nan 8.210 nan 0.000 0.420 149 D N 6.156 126.622 120.400 0.110 0.000 2.280 149 D HA 0.561 5.201 4.640 -0.000 0.000 0.236 149 D C -0.175 176.179 176.300 0.090 0.000 1.082 149 D CA 0.038 54.121 54.000 0.138 0.000 0.834 149 D CB 2.052 42.967 40.800 0.191 0.000 1.100 149 D HN 0.686 nan 8.370 nan 0.000 0.486 150 G N 0.728 109.624 108.800 0.161 0.000 2.513 150 G HA2 0.574 4.534 3.960 -0.000 0.000 0.317 150 G HA3 0.574 4.534 3.960 -0.000 0.000 0.317 150 G C -0.667 174.347 174.900 0.190 0.000 1.277 150 G CA -0.534 44.645 45.100 0.130 0.000 0.955 150 G HN 0.259 nan 8.290 nan 0.000 0.484 151 T N 1.449 115.926 114.554 -0.127 0.000 2.848 151 T HA 0.632 4.982 4.350 -0.000 0.000 0.285 151 T C -1.136 173.409 174.700 -0.258 0.000 0.995 151 T CA -0.186 61.873 62.100 -0.070 0.000 0.970 151 T CB 1.057 69.854 68.868 -0.119 0.000 0.976 151 T HN 0.292 nan 8.240 nan 0.000 0.441 152 F N 1.405 121.336 119.950 -0.030 0.000 2.579 152 F HA 0.585 5.112 4.527 -0.000 0.000 0.324 152 F C -0.583 175.226 175.800 0.014 0.000 1.058 152 F CA -1.605 56.412 58.000 0.029 0.000 0.944 152 F CB 1.330 40.344 39.000 0.023 0.000 1.245 152 F HN 0.524 nan 8.300 nan 0.000 0.477 153 Y N 1.647 121.931 120.300 -0.027 0.000 2.388 153 Y HA 0.703 5.253 4.550 -0.000 0.000 0.328 153 Y C -0.876 174.908 175.900 -0.194 0.000 0.963 153 Y CA -1.291 56.590 58.100 -0.365 0.000 1.240 153 Y CB 1.181 39.377 38.460 -0.441 0.000 1.118 153 Y HN 0.653 nan 8.280 nan 0.000 0.484 154 A N 8.609 131.108 122.820 -0.536 0.000 3.216 154 A HA 0.478 4.798 4.320 -0.000 0.000 0.321 154 A C -2.947 174.366 177.584 -0.452 0.000 1.042 154 A CA -1.379 50.414 52.037 -0.407 0.000 0.838 154 A CB -0.219 18.680 19.000 -0.168 0.000 1.136 154 A HN 0.512 nan 8.150 nan 0.000 0.483 155 P HA 0.498 nan 4.420 nan 0.000 0.271 155 P C 0.012 177.183 177.300 -0.216 0.000 1.218 155 P CA 0.204 63.061 63.100 -0.406 0.000 0.780 155 P CB 1.572 33.022 31.700 -0.418 0.000 0.901 156 A N 0.000 122.739 122.820 -0.136 0.000 2.254 156 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 156 A CA 0.000 51.987 52.037 -0.084 0.000 0.836 156 A CB 0.000 18.960 19.000 -0.066 0.000 0.831 156 A HN 0.000 nan 8.150 nan 0.000 0.486