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 2dxc_1_C DATA FIRST_RESID 23 DATA SEQUENCE EVSDFEILEM AVRELAIEKG LFSAEDHRVW KDYVHTLGPL PAARLVAKAW DATA SEQUENCE LDPEYKKLCI EDGVEASKAV GVNWVTSPPT QFGTPSDYCN LRVLADSPTL DATA SEQUENCE KHVVVCTLXS XYPRPILGQS PEWYRSPNYR RRLVRWPRQV LAEFGLQLPS DATA SEQUENCE EVQIRVADSN QKTRYIVMPV RPEGTDGWTE DQLAEIVTRD CLIGVAVPKP DATA SEQUENCE GITVNAKRPV LKANRPV 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 23 E HA 0.000 nan 4.350 nan 0.000 0.291 23 E C 0.000 176.613 176.600 0.022 0.000 1.382 23 E CA 0.000 56.409 56.400 0.015 0.000 0.976 23 E CB 0.000 29.707 29.700 0.011 0.000 0.812 24 V N -0.188 119.738 119.914 0.020 0.000 2.686 24 V HA 0.577 4.695 4.120 -0.002 0.000 0.295 24 V C 0.376 176.487 176.094 0.027 0.000 1.055 24 V CA -0.192 62.125 62.300 0.028 0.000 1.050 24 V CB 1.155 32.991 31.823 0.022 0.000 0.984 24 V HN 0.729 nan 8.190 nan 0.000 0.482 25 S N 2.181 117.912 115.700 0.051 0.000 2.681 25 S HA 0.309 4.778 4.470 -0.002 0.000 0.270 25 S C 0.635 175.226 174.600 -0.016 0.000 1.209 25 S CA -0.203 58.023 58.200 0.044 0.000 0.988 25 S CB 1.243 64.534 63.200 0.151 0.000 1.006 25 S HN 0.794 nan 8.310 nan 0.000 0.558 26 D N 0.132 120.445 120.400 -0.145 0.000 2.178 26 D HA -0.058 4.581 4.640 -0.002 0.000 0.201 26 D C 1.407 177.567 176.300 -0.233 0.000 0.980 26 D CA 1.241 55.093 54.000 -0.246 0.000 0.842 26 D CB -0.253 40.301 40.800 -0.410 0.000 0.948 26 D HN 0.560 nan 8.370 nan 0.000 0.472 27 F N 1.640 121.597 119.950 0.011 0.000 2.146 27 F HA -0.040 4.486 4.527 -0.002 0.000 0.298 27 F C 2.476 178.284 175.800 0.015 0.000 1.096 27 F CA 0.735 58.743 58.000 0.014 0.000 1.275 27 F CB -0.537 38.472 39.000 0.015 0.000 1.008 27 F HN -0.084 nan 8.300 nan 0.000 0.480 28 E N 0.320 120.636 120.200 0.193 0.000 2.106 28 E HA -0.170 4.178 4.350 -0.002 0.000 0.192 28 E C 2.372 179.012 176.600 0.067 0.000 0.984 28 E CA 1.159 57.627 56.400 0.113 0.000 0.806 28 E CB -0.244 29.508 29.700 0.088 0.000 0.750 28 E HN 0.387 nan 8.360 nan 0.000 0.458 29 I N 0.779 121.372 120.570 0.039 0.000 2.179 29 I HA -0.254 3.914 4.170 -0.002 0.000 0.242 29 I C 2.480 178.608 176.117 0.018 0.000 1.088 29 I CA 0.765 62.073 61.300 0.013 0.000 1.357 29 I CB -0.191 37.801 38.000 -0.013 0.000 1.051 29 I HN 0.173 nan 8.210 nan 0.000 0.409 30 L N 0.908 122.145 121.223 0.024 0.000 2.093 30 L HA -0.193 4.146 4.340 -0.002 0.000 0.208 30 L C 2.470 179.373 176.870 0.056 0.000 1.085 30 L CA 1.815 56.676 54.840 0.034 0.000 0.755 30 L CB -0.839 41.244 42.059 0.039 0.000 0.904 30 L HN 0.200 nan 8.230 nan 0.000 0.435 31 E N -0.438 119.810 120.200 0.080 0.000 2.051 31 E HA -0.236 4.113 4.350 -0.002 0.000 0.192 31 E C 2.056 178.685 176.600 0.049 0.000 0.991 31 E CA 1.592 58.040 56.400 0.079 0.000 0.799 31 E CB -0.133 29.622 29.700 0.092 0.000 0.748 31 E HN 0.410 nan 8.360 nan 0.000 0.449 32 M N 0.334 119.954 119.600 0.033 0.000 2.117 32 M HA -0.136 4.342 4.480 -0.002 0.000 0.262 32 M C 2.421 178.721 176.300 -0.000 0.000 1.065 32 M CA 1.448 56.753 55.300 0.009 0.000 1.114 32 M CB -1.301 31.303 32.600 0.007 0.000 1.361 32 M HN 0.145 nan 8.290 nan 0.000 0.408 33 A N -0.068 122.756 122.820 0.005 0.000 1.865 33 A HA -0.116 4.203 4.320 -0.002 0.000 0.217 33 A C 2.413 179.994 177.584 -0.005 0.000 1.191 33 A CA 2.052 54.087 52.037 -0.003 0.000 0.623 33 A CB -1.068 17.932 19.000 -0.000 0.000 0.826 33 A HN 0.300 nan 8.150 nan 0.000 0.444 34 V N 0.012 119.935 119.914 0.015 0.000 2.295 34 V HA -0.275 3.843 4.120 -0.002 0.000 0.246 34 V C 2.685 178.790 176.094 0.017 0.000 1.049 34 V CA 2.451 64.766 62.300 0.025 0.000 1.024 34 V CB -0.845 31.014 31.823 0.060 0.000 0.648 34 V HN 0.706 nan 8.190 nan 0.000 0.447 35 R N 0.094 120.613 120.500 0.031 0.000 2.073 35 R HA -0.190 4.148 4.340 -0.002 0.000 0.234 35 R C 2.293 178.540 176.300 -0.089 0.000 1.134 35 R CA 2.021 58.136 56.100 0.024 0.000 0.952 35 R CB -0.288 29.995 30.300 -0.027 0.000 0.850 35 R HN 0.605 nan 8.270 nan 0.000 0.433 36 E N 0.277 120.433 120.200 -0.073 0.000 2.077 36 E HA -0.204 4.145 4.350 -0.002 0.000 0.193 36 E C 2.098 178.630 176.600 -0.113 0.000 0.989 36 E CA 1.447 57.794 56.400 -0.087 0.000 0.800 36 E CB -0.088 29.579 29.700 -0.055 0.000 0.746 36 E HN 0.380 nan 8.360 nan 0.000 0.452 37 L N 0.466 121.632 121.223 -0.095 0.000 2.046 37 L HA -0.184 4.155 4.340 -0.002 0.000 0.208 37 L C 2.602 179.375 176.870 -0.161 0.000 1.077 37 L CA 1.012 55.793 54.840 -0.098 0.000 0.747 37 L CB -0.449 41.573 42.059 -0.062 0.000 0.896 37 L HN 0.140 nan 8.230 nan 0.000 0.432 38 A N 0.258 122.940 122.820 -0.231 0.000 1.908 38 A HA -0.197 4.121 4.320 -0.002 0.000 0.218 38 A C 2.193 179.440 177.584 -0.562 0.000 1.181 38 A CA 1.668 53.459 52.037 -0.409 0.000 0.627 38 A CB -0.672 17.983 19.000 -0.574 0.000 0.818 38 A HN 0.375 nan 8.150 nan 0.000 0.445 39 I N -1.038 119.199 120.570 -0.555 0.000 2.252 39 I HA -0.209 3.960 4.170 -0.002 0.000 0.245 39 I C 2.531 178.519 176.117 -0.215 0.000 1.102 39 I CA 1.469 62.527 61.300 -0.404 0.000 1.385 39 I CB -0.354 37.491 38.000 -0.258 0.000 1.064 39 I HN 0.447 nan 8.210 nan 0.000 0.414 40 E N 1.017 121.115 120.200 -0.169 0.000 2.085 40 E HA -0.218 4.131 4.350 -0.002 0.000 0.194 40 E C 1.584 178.126 176.600 -0.096 0.000 0.994 40 E CA 1.041 57.377 56.400 -0.106 0.000 0.801 40 E CB 0.232 29.881 29.700 -0.086 0.000 0.743 40 E HN 0.221 nan 8.360 nan 0.000 0.453 41 K N -0.787 119.542 120.400 -0.118 0.000 2.444 41 K HA 0.059 4.378 4.320 -0.002 0.000 0.193 41 K C 0.877 177.424 176.600 -0.088 0.000 1.024 41 K CA 0.740 56.973 56.287 -0.090 0.000 1.077 41 K CB 0.690 33.140 32.500 -0.083 0.000 0.833 41 K HN 0.288 nan 8.250 nan 0.000 0.517 42 G N 1.898 110.629 108.800 -0.115 0.000 2.176 42 G HA2 -0.268 3.690 3.960 -0.002 0.000 0.252 42 G HA3 -0.268 3.690 3.960 -0.002 0.000 0.252 42 G C 0.769 175.626 174.900 -0.072 0.000 1.024 42 G CA 0.408 45.458 45.100 -0.083 0.000 0.755 42 G HN 0.313 nan 8.290 nan 0.000 0.507 43 L N -1.700 119.439 121.223 -0.139 0.000 2.072 43 L HA 0.308 4.647 4.340 -0.002 0.000 0.205 43 L C 1.378 178.293 176.870 0.075 0.000 1.079 43 L CA 1.494 56.302 54.840 -0.054 0.000 0.752 43 L CB -0.332 41.676 42.059 -0.084 0.000 0.906 43 L HN 0.595 nan 8.230 nan 0.000 0.436 44 F N -2.508 117.454 119.950 0.019 0.000 2.668 44 F HA 0.574 5.100 4.527 -0.002 0.000 0.309 44 F C -0.237 175.586 175.800 0.037 0.000 1.117 44 F CA -1.690 56.330 58.000 0.032 0.000 0.951 44 F CB 0.649 39.670 39.000 0.035 0.000 1.323 44 F HN -0.169 nan 8.300 nan 0.000 0.451 45 S N 0.943 116.851 115.700 0.347 0.000 2.652 45 S HA 0.679 5.148 4.470 -0.002 0.000 0.270 45 S C 0.933 175.725 174.600 0.320 0.000 1.243 45 S CA -0.257 58.075 58.200 0.219 0.000 0.999 45 S CB 1.386 64.674 63.200 0.147 0.000 0.973 45 S HN 1.395 nan 8.310 nan 0.000 0.544 46 A N 0.374 123.306 122.820 0.186 0.000 1.972 46 A HA -0.093 4.226 4.320 -0.002 0.000 0.219 46 A C 2.087 179.791 177.584 0.200 0.000 1.169 46 A CA 1.637 53.787 52.037 0.187 0.000 0.635 46 A CB -1.040 18.016 19.000 0.093 0.000 0.810 46 A HN 1.002 nan 8.150 nan 0.000 0.446 47 E N -0.095 120.198 120.200 0.156 0.000 2.047 47 E HA -0.232 4.117 4.350 -0.002 0.000 0.191 47 E C 1.245 177.934 176.600 0.149 0.000 0.987 47 E CA 1.264 57.740 56.400 0.126 0.000 0.799 47 E CB -0.156 29.598 29.700 0.089 0.000 0.752 47 E HN 0.523 nan 8.360 nan 0.000 0.449 48 D N -0.010 120.500 120.400 0.183 0.000 2.116 48 D HA -0.225 4.414 4.640 -0.002 0.000 0.193 48 D C 1.866 178.257 176.300 0.151 0.000 0.998 48 D CA 1.139 55.239 54.000 0.166 0.000 0.836 48 D CB -0.567 40.348 40.800 0.191 0.000 0.951 48 D HN 0.354 nan 8.370 nan 0.000 0.449 49 H N 1.058 120.176 119.070 0.080 0.000 2.321 49 H HA 0.003 4.557 4.556 -0.002 0.000 0.300 49 H C 2.169 177.552 175.328 0.092 0.000 1.087 49 H CA 1.303 57.369 56.048 0.030 0.000 1.319 49 H CB 0.290 30.109 29.762 0.094 0.000 1.379 49 H HN 0.081 nan 8.280 nan 0.000 0.501 50 R N -0.162 120.460 120.500 0.203 0.000 2.081 50 R HA -0.090 4.248 4.340 -0.002 0.000 0.235 50 R C 2.566 178.902 176.300 0.060 0.000 1.131 50 R CA 1.275 57.448 56.100 0.121 0.000 0.960 50 R CB -0.286 30.075 30.300 0.102 0.000 0.856 50 R HN 0.131 nan 8.270 nan 0.000 0.436 51 V N 0.309 120.263 119.914 0.066 0.000 2.332 51 V HA -0.269 3.850 4.120 -0.002 0.000 0.248 51 V C 2.011 178.100 176.094 -0.009 0.000 1.055 51 V CA 1.490 63.802 62.300 0.021 0.000 1.038 51 V CB -0.549 31.287 31.823 0.021 0.000 0.651 51 V HN 0.530 nan 8.190 nan 0.000 0.450 52 W N 1.046 122.285 121.300 -0.101 0.000 2.381 52 W HA -0.117 4.541 4.660 -0.002 0.000 0.301 52 W C 2.412 178.886 176.519 -0.075 0.000 1.205 52 W CA 1.674 58.956 57.345 -0.105 0.000 1.285 52 W CB -0.147 29.177 29.460 -0.226 0.000 1.133 52 W HN 0.255 nan 8.180 nan 0.000 0.521 53 K N -0.123 120.300 120.400 0.039 0.000 2.097 53 K HA -0.181 4.137 4.320 -0.002 0.000 0.206 53 K C 1.432 178.019 176.600 -0.022 0.000 1.049 53 K CA 1.697 57.982 56.287 -0.003 0.000 0.933 53 K CB -0.331 32.155 32.500 -0.023 0.000 0.717 53 K HN -0.013 nan 8.250 nan 0.000 0.442 54 D N 0.118 120.503 120.400 -0.025 0.000 2.117 54 D HA -0.179 4.460 4.640 -0.002 0.000 0.198 54 D C 1.787 178.067 176.300 -0.033 0.000 0.982 54 D CA 1.050 55.043 54.000 -0.012 0.000 0.828 54 D CB -0.301 40.491 40.800 -0.013 0.000 0.967 54 D HN 0.174 nan 8.370 nan 0.000 0.464 55 Y N 2.063 122.205 120.300 -0.263 0.000 2.145 55 Y HA -0.223 4.326 4.550 -0.002 0.000 0.286 55 Y C 2.232 177.942 175.900 -0.316 0.000 1.145 55 Y CA 1.025 58.898 58.100 -0.378 0.000 1.148 55 Y CB -0.561 37.481 38.460 -0.698 0.000 0.981 55 Y HN -0.224 nan 8.280 nan 0.000 0.507 56 V N 0.195 119.849 119.914 -0.432 0.000 2.392 56 V HA -0.336 3.782 4.120 -0.002 0.000 0.249 56 V C 2.243 178.183 176.094 -0.257 0.000 1.059 56 V CA 2.420 64.495 62.300 -0.374 0.000 1.051 56 V CB -1.015 30.743 31.823 -0.108 0.000 0.658 56 V HN 0.542 nan 8.190 nan 0.000 0.455 57 H N 0.949 119.878 119.070 -0.234 0.000 2.489 57 H HA -0.118 4.436 4.556 -0.002 0.000 0.293 57 H C 2.278 177.491 175.328 -0.192 0.000 1.066 57 H CA 1.855 57.800 56.048 -0.170 0.000 1.305 57 H CB -0.072 29.622 29.762 -0.113 0.000 1.386 57 H HN 0.598 nan 8.280 nan 0.000 0.551 58 T N -2.003 112.371 114.554 -0.300 0.000 3.100 58 T HA 0.136 4.485 4.350 -0.002 0.000 0.253 58 T C 0.787 175.273 174.700 -0.357 0.000 1.118 58 T CA -0.213 61.696 62.100 -0.318 0.000 1.058 58 T CB -0.221 68.508 68.868 -0.232 0.000 0.953 58 T HN 0.097 nan 8.240 nan 0.000 0.515 59 L N 1.340 122.309 121.223 -0.424 0.000 2.436 59 L HA 0.672 5.011 4.340 -0.002 0.000 0.265 59 L C 0.959 177.676 176.870 -0.256 0.000 1.168 59 L CA -0.170 54.443 54.840 -0.379 0.000 0.815 59 L CB 0.802 42.594 42.059 -0.445 0.000 1.109 59 L HN 0.479 nan 8.230 nan 0.000 0.462 60 G N 1.286 109.969 108.800 -0.195 0.000 2.430 60 G HA2 0.291 4.249 3.960 -0.002 0.000 0.300 60 G HA3 0.291 4.249 3.960 -0.002 0.000 0.300 60 G C -2.779 172.063 174.900 -0.095 0.000 1.330 60 G CA -0.348 44.673 45.100 -0.133 0.000 0.813 60 G HN 0.342 nan 8.290 nan 0.000 0.487 61 P HA 0.135 nan 4.420 nan 0.000 0.255 61 P C 1.782 179.054 177.300 -0.048 0.000 1.248 61 P CA 0.049 63.121 63.100 -0.046 0.000 0.807 61 P CB 0.417 32.107 31.700 -0.018 0.000 1.150 62 L N 0.166 121.355 121.223 -0.056 0.000 2.042 62 L HA -0.099 4.240 4.340 -0.002 0.000 0.210 62 L C -0.274 176.568 176.870 -0.047 0.000 1.076 62 L CA 2.095 56.906 54.840 -0.049 0.000 0.749 62 L CB -2.461 39.565 42.059 -0.056 0.000 0.893 62 L HN 0.068 nan 8.230 nan 0.000 0.432 63 P HA -0.134 nan 4.420 nan 0.000 0.216 63 P C 1.507 178.795 177.300 -0.019 0.000 1.153 63 P CA 1.665 64.743 63.100 -0.036 0.000 0.848 63 P CB 0.015 31.687 31.700 -0.046 0.000 0.787 64 A N 0.011 122.815 122.820 -0.027 0.000 1.933 64 A HA -0.090 4.228 4.320 -0.002 0.000 0.218 64 A C 2.300 179.848 177.584 -0.060 0.000 1.175 64 A CA 1.986 54.007 52.037 -0.026 0.000 0.628 64 A CB -1.588 17.389 19.000 -0.038 0.000 0.814 64 A HN 0.185 nan 8.150 nan 0.000 0.444 65 A N -0.168 122.615 122.820 -0.062 0.000 1.930 65 A HA -0.137 4.181 4.320 -0.002 0.000 0.217 65 A C 2.241 179.763 177.584 -0.102 0.000 1.175 65 A CA 1.325 53.310 52.037 -0.086 0.000 0.627 65 A CB -0.427 18.546 19.000 -0.045 0.000 0.815 65 A HN 0.519 nan 8.150 nan 0.000 0.443 66 R N -0.831 119.634 120.500 -0.060 0.000 2.092 66 R HA -0.027 4.311 4.340 -0.002 0.000 0.231 66 R C 2.190 178.467 176.300 -0.038 0.000 1.119 66 R CA 1.219 57.291 56.100 -0.047 0.000 0.970 66 R CB -0.680 29.601 30.300 -0.032 0.000 0.864 66 R HN 0.608 nan 8.270 nan 0.000 0.440 67 L N 0.994 122.212 121.223 -0.008 0.000 2.046 67 L HA -0.173 4.165 4.340 -0.002 0.000 0.208 67 L C 2.174 179.044 176.870 -0.000 0.000 1.077 67 L CA 1.274 56.168 54.840 0.089 0.000 0.747 67 L CB -0.154 41.951 42.059 0.077 0.000 0.896 67 L HN -0.091 nan 8.230 nan 0.000 0.432 68 V N 0.248 120.041 119.914 -0.202 0.000 2.295 68 V HA -0.282 3.836 4.120 -0.002 0.000 0.246 68 V C 2.840 178.513 176.094 -0.702 0.000 1.049 68 V CA 1.704 63.702 62.300 -0.503 0.000 1.024 68 V CB -1.099 30.332 31.823 -0.653 0.000 0.648 68 V HN 0.616 nan 8.190 nan 0.000 0.447 69 A N -0.214 122.326 122.820 -0.467 0.000 1.908 69 A HA -0.265 4.053 4.320 -0.002 0.000 0.218 69 A C 2.283 179.880 177.584 0.022 0.000 1.181 69 A CA 2.135 54.062 52.037 -0.183 0.000 0.627 69 A CB -0.476 18.516 19.000 -0.014 0.000 0.818 69 A HN 0.550 nan 8.150 nan 0.000 0.445 70 K N -0.382 120.026 120.400 0.013 0.000 2.097 70 K HA -0.058 4.261 4.320 -0.002 0.000 0.206 70 K C 2.280 179.018 176.600 0.231 0.000 1.049 70 K CA 1.103 57.423 56.287 0.054 0.000 0.933 70 K CB -0.315 32.111 32.500 -0.124 0.000 0.717 70 K HN 0.456 nan 8.250 nan 0.000 0.442 71 A N 0.807 123.792 122.820 0.275 0.000 1.898 71 A HA -0.158 4.161 4.320 -0.002 0.000 0.216 71 A C 1.646 179.388 177.584 0.265 0.000 1.181 71 A CA 1.049 53.238 52.037 0.252 0.000 0.620 71 A CB -0.703 18.308 19.000 0.019 0.000 0.819 71 A HN 0.371 nan 8.150 nan 0.000 0.442 72 W N -0.042 121.320 121.300 0.103 0.000 2.374 72 W HA -0.022 4.637 4.660 -0.001 0.000 0.288 72 W C 1.696 178.253 176.519 0.063 0.000 1.218 72 W CA 0.731 58.115 57.345 0.065 0.000 1.245 72 W CB -0.911 28.580 29.460 0.052 0.000 1.126 72 W HN 0.258 nan 8.180 nan 0.000 0.545 73 L N -0.558 120.849 121.223 0.305 0.000 2.592 73 L HA 0.102 4.440 4.340 -0.002 0.000 0.227 73 L C 0.039 176.995 176.870 0.144 0.000 1.127 73 L CA 0.530 55.485 54.840 0.191 0.000 0.884 73 L CB -0.180 41.975 42.059 0.159 0.000 1.065 73 L HN -0.290 nan 8.230 nan 0.000 0.457 74 D N -0.632 119.871 120.400 0.171 0.000 2.336 74 D HA 0.199 4.837 4.640 -0.002 0.000 0.248 74 D C -2.081 174.319 176.300 0.166 0.000 1.326 74 D CA -1.677 52.414 54.000 0.151 0.000 0.973 74 D CB 1.855 42.743 40.800 0.147 0.000 1.255 74 D HN -0.251 nan 8.370 nan 0.000 0.558 75 P HA -0.150 nan 4.420 nan 0.000 0.216 75 P C 1.157 178.508 177.300 0.084 0.000 1.150 75 P CA 1.031 64.188 63.100 0.094 0.000 0.843 75 P CB 0.510 32.251 31.700 0.068 0.000 0.787 76 E N -1.481 118.776 120.200 0.094 0.000 2.051 76 E HA -0.216 4.133 4.350 -0.002 0.000 0.192 76 E C 2.050 178.718 176.600 0.113 0.000 0.991 76 E CA 1.278 57.730 56.400 0.086 0.000 0.799 76 E CB -1.141 28.611 29.700 0.087 0.000 0.748 76 E HN 0.375 nan 8.360 nan 0.000 0.449 77 Y N 2.088 122.399 120.300 0.019 0.000 2.242 77 Y HA -0.164 4.385 4.550 -0.002 0.000 0.291 77 Y C 2.414 178.319 175.900 0.009 0.000 1.137 77 Y CA 1.705 59.813 58.100 0.012 0.000 1.181 77 Y CB -0.070 38.398 38.460 0.012 0.000 0.989 77 Y HN -0.083 nan 8.280 nan 0.000 0.527 78 K N 0.477 120.867 120.400 -0.018 0.000 2.057 78 K HA -0.215 4.104 4.320 -0.002 0.000 0.207 78 K C 2.027 178.554 176.600 -0.121 0.000 1.049 78 K CA 1.864 58.095 56.287 -0.094 0.000 0.931 78 K CB -0.106 32.416 32.500 0.035 0.000 0.714 78 K HN 0.283 nan 8.250 nan 0.000 0.440 79 K N 0.462 120.826 120.400 -0.060 0.000 2.063 79 K HA -0.175 4.144 4.320 -0.002 0.000 0.208 79 K C 2.124 178.668 176.600 -0.094 0.000 1.048 79 K CA 1.302 57.557 56.287 -0.053 0.000 0.928 79 K CB -0.227 32.263 32.500 -0.017 0.000 0.713 79 K HN 0.114 nan 8.250 nan 0.000 0.442 80 L N 1.247 122.393 121.223 -0.129 0.000 2.046 80 L HA -0.188 4.151 4.340 -0.002 0.000 0.208 80 L C 2.106 178.841 176.870 -0.226 0.000 1.077 80 L CA 1.691 56.441 54.840 -0.149 0.000 0.747 80 L CB -0.578 41.407 42.059 -0.123 0.000 0.896 80 L HN 0.200 nan 8.230 nan 0.000 0.432 81 C N -0.227 118.849 119.300 -0.373 0.000 2.413 81 C HA -0.186 4.273 4.460 -0.002 0.000 0.276 81 C C 2.724 177.593 174.990 -0.201 0.000 1.236 81 C CA 1.188 60.000 59.018 -0.343 0.000 1.735 81 C CB -1.003 26.492 27.740 -0.409 0.000 2.031 81 C HN 0.600 nan 8.230 nan 0.000 0.474 82 I N 0.514 120.990 120.570 -0.157 0.000 2.315 82 I HA -0.159 4.010 4.170 -0.002 0.000 0.248 82 I C 2.582 178.647 176.117 -0.086 0.000 1.117 82 I CA 1.628 62.866 61.300 -0.103 0.000 1.404 82 I CB -0.399 37.560 38.000 -0.068 0.000 1.071 82 I HN 0.329 nan 8.210 nan 0.000 0.419 83 E N 0.379 120.527 120.200 -0.086 0.000 2.216 83 E HA -0.096 4.253 4.350 -0.002 0.000 0.192 83 E C 0.382 176.935 176.600 -0.079 0.000 0.973 83 E CA 0.746 57.105 56.400 -0.068 0.000 0.851 83 E CB 0.383 30.052 29.700 -0.052 0.000 0.804 83 E HN 0.145 nan 8.360 nan 0.000 0.477 84 D N -0.711 119.629 120.400 -0.099 0.000 2.517 84 D HA 0.213 4.852 4.640 -0.002 0.000 0.263 84 D C 0.823 177.040 176.300 -0.137 0.000 1.233 84 D CA 0.183 54.120 54.000 -0.104 0.000 0.849 84 D CB 0.458 41.214 40.800 -0.073 0.000 1.261 84 D HN 0.182 nan 8.370 nan 0.000 0.516 85 G N 0.707 109.401 108.800 -0.176 0.000 2.469 85 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.219 85 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.219 85 G C 1.602 176.358 174.900 -0.239 0.000 1.150 85 G CA 1.120 46.088 45.100 -0.220 0.000 0.763 85 G HN 0.409 nan 8.290 nan 0.000 0.561 86 V N 0.794 120.541 119.914 -0.279 0.000 2.287 86 V HA -0.191 3.928 4.120 -0.002 0.000 0.248 86 V C 2.673 178.739 176.094 -0.046 0.000 1.053 86 V CA 2.407 64.563 62.300 -0.241 0.000 1.027 86 V CB -0.435 31.279 31.823 -0.182 0.000 0.646 86 V HN 0.468 nan 8.190 nan 0.000 0.447 87 E N 0.652 120.830 120.200 -0.036 0.000 2.077 87 E HA -0.159 4.189 4.350 -0.002 0.000 0.193 87 E C 2.131 178.766 176.600 0.058 0.000 0.989 87 E CA 1.631 58.042 56.400 0.018 0.000 0.800 87 E CB -0.544 29.158 29.700 0.003 0.000 0.746 87 E HN 0.506 nan 8.360 nan 0.000 0.452 88 A N -0.086 122.744 122.820 0.016 0.000 1.933 88 A HA -0.179 4.140 4.320 -0.002 0.000 0.218 88 A C 2.431 180.125 177.584 0.183 0.000 1.175 88 A CA 1.905 53.984 52.037 0.069 0.000 0.628 88 A CB -1.046 17.839 19.000 -0.191 0.000 0.814 88 A HN 0.322 nan 8.150 nan 0.000 0.444 89 S N -0.361 115.418 115.700 0.132 0.000 2.400 89 S HA -0.201 4.267 4.470 -0.002 0.000 0.232 89 S C 1.915 176.635 174.600 0.199 0.000 1.025 89 S CA 1.822 60.155 58.200 0.222 0.000 0.993 89 S CB -0.364 63.075 63.200 0.398 0.000 0.808 89 S HN 0.636 nan 8.310 nan 0.000 0.478 90 K N 0.799 121.299 120.400 0.167 0.000 2.211 90 K HA -0.021 4.298 4.320 -0.002 0.000 0.204 90 K C 2.201 178.852 176.600 0.084 0.000 1.047 90 K CA 1.122 57.479 56.287 0.117 0.000 0.935 90 K CB -0.315 32.242 32.500 0.095 0.000 0.728 90 K HN 0.436 nan 8.250 nan 0.000 0.452 91 A N 1.178 124.062 122.820 0.107 0.000 2.121 91 A HA -0.071 4.248 4.320 -0.002 0.000 0.218 91 A C 1.873 179.454 177.584 -0.004 0.000 1.154 91 A CA 1.274 53.328 52.037 0.028 0.000 0.679 91 A CB -0.280 18.703 19.000 -0.028 0.000 0.795 91 A HN 0.197 nan 8.150 nan 0.000 0.458 92 V N -4.548 115.392 119.914 0.044 0.000 3.121 92 V HA 0.599 4.718 4.120 -0.002 0.000 0.344 92 V C 1.068 177.165 176.094 0.005 0.000 1.390 92 V CA 0.304 62.613 62.300 0.015 0.000 1.177 92 V CB -0.847 30.997 31.823 0.035 0.000 1.163 92 V HN 1.268 nan 8.190 nan 0.000 0.484 93 G N 0.267 109.072 108.800 0.009 0.000 2.162 93 G HA2 -0.215 3.743 3.960 -0.002 0.000 0.260 93 G HA3 -0.215 3.743 3.960 -0.002 0.000 0.260 93 G C 0.080 174.974 174.900 -0.010 0.000 0.976 93 G CA 0.190 45.286 45.100 -0.006 0.000 0.655 93 G HN 0.992 nan 8.290 nan 0.000 0.533 94 V N 1.750 121.672 119.914 0.014 0.000 2.275 94 V HA 0.392 4.510 4.120 -0.002 0.000 0.272 94 V C 0.142 176.268 176.094 0.054 0.000 1.028 94 V CA -1.141 61.145 62.300 -0.024 0.000 0.810 94 V CB 1.410 33.192 31.823 -0.069 0.000 1.043 94 V HN 0.385 nan 8.190 nan 0.000 0.453 95 N N 3.622 122.335 118.700 0.022 0.000 2.420 95 N HA 0.110 4.849 4.740 -0.002 0.000 0.249 95 N C 0.541 176.097 175.510 0.075 0.000 1.033 95 N CA -0.319 52.790 53.050 0.099 0.000 0.944 95 N CB 0.996 39.512 38.487 0.049 0.000 1.113 95 N HN 0.615 nan 8.380 nan 0.000 0.502 96 W N 2.934 124.235 121.300 0.003 0.000 2.387 96 W HA -0.098 4.561 4.660 -0.002 0.000 0.272 96 W C 1.891 178.412 176.519 0.004 0.000 1.224 96 W CA 0.353 57.703 57.345 0.009 0.000 1.210 96 W CB -0.123 29.348 29.460 0.019 0.000 1.125 96 W HN 0.409 nan 8.180 nan 0.000 0.572 97 V N -0.846 119.180 119.914 0.186 0.000 2.492 97 V HA -0.129 3.990 4.120 -0.002 0.000 0.241 97 V C 2.257 178.359 176.094 0.013 0.000 1.041 97 V CA 2.214 64.582 62.300 0.114 0.000 1.057 97 V CB -0.929 30.967 31.823 0.121 0.000 0.711 97 V HN 0.253 nan 8.190 nan 0.000 0.468 98 T N -4.034 110.515 114.554 -0.008 0.000 3.022 98 T HA 0.051 4.400 4.350 -0.002 0.000 0.250 98 T C 1.801 176.422 174.700 -0.131 0.000 1.060 98 T CA 0.929 62.992 62.100 -0.062 0.000 1.013 98 T CB 0.322 69.174 68.868 -0.027 0.000 0.982 98 T HN 0.241 nan 8.240 nan 0.000 0.508 99 S N 2.582 118.195 115.700 -0.144 0.000 2.387 99 S HA 0.140 4.609 4.470 -0.002 0.000 0.226 99 S C -1.615 172.738 174.600 -0.411 0.000 1.026 99 S CA 0.204 58.294 58.200 -0.183 0.000 0.972 99 S CB -0.787 62.343 63.200 -0.117 0.000 0.814 99 S HN 0.486 nan 8.310 nan 0.000 0.477 100 P HA 0.178 nan 4.420 nan 0.000 0.274 100 P C -2.118 174.699 177.300 -0.806 0.000 1.237 100 P CA -1.246 61.180 63.100 -1.123 0.000 0.793 100 P CB 0.197 31.448 31.700 -0.748 0.000 0.977 101 P HA -0.153 nan 4.420 nan 0.000 0.222 101 P C 1.280 178.390 177.300 -0.317 0.000 1.147 101 P CA 1.490 64.296 63.100 -0.491 0.000 0.790 101 P CB -0.425 31.013 31.700 -0.437 0.000 0.780 102 T N -4.873 109.440 114.554 -0.402 0.000 2.904 102 T HA -0.129 4.219 4.350 -0.002 0.000 0.267 102 T C 1.070 175.469 174.700 -0.502 0.000 1.059 102 T CA 0.703 62.434 62.100 -0.615 0.000 1.137 102 T CB -0.672 67.367 68.868 -1.382 0.000 0.879 102 T HN -0.045 nan 8.240 nan 0.000 0.467 103 Q N -0.251 119.344 119.800 -0.342 0.000 2.429 103 Q HA -0.157 4.182 4.340 -0.002 0.000 0.232 103 Q C 0.081 176.104 176.000 0.038 0.000 0.724 103 Q CA 1.440 57.174 55.803 -0.116 0.000 1.287 103 Q CB -2.515 26.211 28.738 -0.021 0.000 1.429 103 Q HN 0.939 nan 8.270 nan 0.000 0.721 104 F N -2.924 117.035 119.950 0.015 0.000 2.790 104 F HA 0.600 5.126 4.527 -0.002 0.000 0.347 104 F C 0.831 176.670 175.800 0.065 0.000 1.252 104 F CA 0.082 58.108 58.000 0.043 0.000 1.109 104 F CB 0.367 39.395 39.000 0.047 0.000 1.205 104 F HN 0.242 nan 8.300 nan 0.000 0.510 105 G N 1.455 110.261 108.800 0.010 0.000 2.758 105 G HA2 0.093 4.052 3.960 -0.002 0.000 0.686 105 G HA3 0.093 4.052 3.960 -0.002 0.000 0.686 105 G C -0.219 174.662 174.900 -0.032 0.000 1.389 105 G CA -0.526 44.601 45.100 0.045 0.000 0.845 105 G HN 1.037 nan 8.290 nan 0.000 0.572 106 T N -0.160 114.400 114.554 0.009 0.000 2.926 106 T HA 0.498 4.847 4.350 -0.002 0.000 0.307 106 T C -0.859 173.859 174.700 0.030 0.000 1.059 106 T CA -0.275 61.888 62.100 0.105 0.000 1.122 106 T CB 1.523 70.501 68.868 0.183 0.000 0.972 106 T HN 0.334 nan 8.240 nan 0.000 0.545 107 P HA -0.013 nan 4.420 nan 0.000 0.217 107 P C 1.466 178.549 177.300 -0.361 0.000 1.150 107 P CA 0.779 63.844 63.100 -0.057 0.000 0.832 107 P CB 0.088 31.756 31.700 -0.054 0.000 0.787 108 S N -1.268 114.256 115.700 -0.294 0.000 2.486 108 S HA 0.006 4.475 4.470 -0.002 0.000 0.220 108 S C 1.180 175.554 174.600 -0.377 0.000 1.011 108 S CA 0.673 58.666 58.200 -0.345 0.000 0.921 108 S CB -0.315 62.821 63.200 -0.106 0.000 0.785 108 S HN 0.223 nan 8.310 nan 0.000 0.517 109 D N -0.115 120.161 120.400 -0.208 0.000 2.367 109 D HA 0.190 4.828 4.640 -0.002 0.000 0.207 109 D C -0.191 176.241 176.300 0.219 0.000 1.034 109 D CA 0.156 54.195 54.000 0.065 0.000 0.861 109 D CB 0.119 41.012 40.800 0.155 0.000 0.943 109 D HN 0.245 nan 8.370 nan 0.000 0.515 110 Y N -0.443 120.000 120.300 0.238 0.000 2.930 110 Y HA -0.350 4.199 4.550 -0.002 0.000 0.460 110 Y C 0.801 176.889 175.900 0.314 0.000 1.220 110 Y CA -0.538 57.696 58.100 0.222 0.000 2.375 110 Y CB -0.980 37.560 38.460 0.132 0.000 1.258 110 Y HN 0.064 nan 8.280 nan 0.000 0.628 111 C N 0.945 120.487 119.300 0.404 0.000 2.814 111 C HA 0.447 4.906 4.460 -0.002 0.000 0.242 111 C C 0.258 175.257 174.990 0.015 0.000 1.704 111 C CA -0.398 58.792 59.018 0.287 0.000 1.608 111 C CB -1.176 26.719 27.740 0.258 0.000 2.939 111 C HN 0.567 nan 8.230 nan 0.000 0.512 112 N N 1.600 120.223 118.700 -0.128 0.000 2.752 112 N HA 0.364 5.103 4.740 -0.002 0.000 0.260 112 N C -0.875 174.348 175.510 -0.478 0.000 1.562 112 N CA -0.244 52.645 53.050 -0.269 0.000 0.788 112 N CB 0.297 38.684 38.487 -0.167 0.000 1.192 112 N HN 0.430 nan 8.380 nan 0.000 0.503 113 L N 1.129 121.853 121.223 -0.831 0.000 2.380 113 L HA 0.514 4.852 4.340 -0.002 0.000 0.273 113 L C -0.354 176.220 176.870 -0.492 0.000 1.138 113 L CA 0.262 54.572 54.840 -0.883 0.000 0.832 113 L CB 0.391 41.593 42.059 -1.428 0.000 1.124 113 L HN 0.278 nan 8.230 nan 0.000 0.454 114 R N 3.772 124.065 120.500 -0.344 0.000 2.599 114 R HA 0.634 4.972 4.340 -0.002 0.000 0.295 114 R C -1.486 174.780 176.300 -0.056 0.000 0.963 114 R CA -0.970 55.036 56.100 -0.157 0.000 0.883 114 R CB 2.171 32.448 30.300 -0.038 0.000 1.171 114 R HN 0.513 nan 8.270 nan 0.000 0.450 115 V N 5.192 125.054 119.914 -0.087 0.000 2.370 115 V HA 0.330 4.449 4.120 -0.002 0.000 0.279 115 V C 0.055 176.070 176.094 -0.131 0.000 1.029 115 V CA -0.683 61.559 62.300 -0.097 0.000 0.870 115 V CB 1.417 33.162 31.823 -0.131 0.000 0.984 115 V HN 0.538 nan 8.190 nan 0.000 0.451 116 L N 4.805 125.899 121.223 -0.215 0.000 2.257 116 L HA 0.644 4.983 4.340 -0.002 0.000 0.290 116 L C 0.587 177.225 176.870 -0.386 0.000 1.044 116 L CA -0.313 54.219 54.840 -0.513 0.000 0.810 116 L CB 1.190 42.671 42.059 -0.963 0.000 1.193 116 L HN 0.721 nan 8.230 nan 0.000 0.425 117 A N 2.966 125.676 122.820 -0.183 0.000 2.279 117 A HA 0.373 4.692 4.320 -0.002 0.000 0.306 117 A C -0.282 177.430 177.584 0.213 0.000 1.300 117 A CA -0.666 51.386 52.037 0.026 0.000 0.925 117 A CB 0.063 19.083 19.000 0.033 0.000 1.152 117 A HN 0.620 nan 8.150 nan 0.000 0.544 118 D N 1.302 121.842 120.400 0.233 0.000 2.360 118 D HA 0.490 5.129 4.640 -0.002 0.000 0.242 118 D C 0.743 177.121 176.300 0.131 0.000 1.184 118 D CA 0.877 55.009 54.000 0.220 0.000 0.930 118 D CB 1.141 42.050 40.800 0.181 0.000 1.161 118 D HN 0.692 nan 8.370 nan 0.000 0.447 119 S N -1.211 114.531 115.700 0.071 0.000 2.656 119 S HA 0.478 4.946 4.470 -0.002 0.000 0.273 119 S C -2.562 172.045 174.600 0.011 0.000 1.168 119 S CA -0.998 57.226 58.200 0.041 0.000 0.817 119 S CB 1.523 64.743 63.200 0.033 0.000 1.146 119 S HN 0.015 nan 8.310 nan 0.000 0.475 120 P HA 0.051 nan 4.420 nan 0.000 0.228 120 P C 0.890 178.180 177.300 -0.017 0.000 1.151 120 P CA 1.471 64.564 63.100 -0.013 0.000 0.770 120 P CB -0.142 31.548 31.700 -0.017 0.000 0.786 121 T N -5.444 109.099 114.554 -0.018 0.000 3.111 121 T HA 0.408 4.757 4.350 -0.002 0.000 0.284 121 T C -0.104 174.567 174.700 -0.049 0.000 0.983 121 T CA -0.338 61.745 62.100 -0.028 0.000 0.900 121 T CB -0.212 68.642 68.868 -0.024 0.000 1.132 121 T HN -0.109 nan 8.240 nan 0.000 0.531 122 L N 0.477 121.665 121.223 -0.058 0.000 2.526 122 L HA 0.756 5.095 4.340 -0.002 0.000 0.263 122 L C -1.838 174.945 176.870 -0.144 0.000 0.943 122 L CA -0.564 54.198 54.840 -0.130 0.000 0.859 122 L CB 2.241 44.215 42.059 -0.141 0.000 1.313 122 L HN -0.057 nan 8.230 nan 0.000 0.406 123 K N 3.166 123.440 120.400 -0.211 0.000 2.541 123 K HA 0.457 4.775 4.320 -0.002 0.000 0.250 123 K C -1.502 174.980 176.600 -0.197 0.000 0.950 123 K CA -0.565 55.649 56.287 -0.121 0.000 0.805 123 K CB 1.084 33.564 32.500 -0.033 0.000 1.166 123 K HN 0.869 nan 8.250 nan 0.000 0.430 124 H N 0.092 119.156 119.070 -0.009 0.000 2.483 124 H HA 0.583 5.138 4.556 -0.001 0.000 0.338 124 H C -0.640 174.685 175.328 -0.005 0.000 1.152 124 H CA -0.649 55.382 56.048 -0.029 0.000 1.264 124 H CB 2.076 31.802 29.762 -0.061 0.000 1.510 124 H HN 0.174 nan 8.280 nan 0.000 0.530 125 V N 2.849 122.838 119.914 0.126 0.000 2.851 125 V HA 0.472 4.591 4.120 -0.002 0.000 0.307 125 V C -1.340 174.828 176.094 0.122 0.000 1.129 125 V CA -0.597 61.775 62.300 0.119 0.000 0.932 125 V CB 1.880 33.760 31.823 0.096 0.000 1.024 125 V HN 0.577 nan 8.190 nan 0.000 0.426 126 V N 6.282 126.321 119.914 0.208 0.000 2.769 126 V HA 0.892 5.010 4.120 -0.002 0.000 0.312 126 V C -0.173 176.186 176.094 0.441 0.000 1.058 126 V CA -0.358 62.097 62.300 0.259 0.000 0.952 126 V CB 1.734 33.724 31.823 0.279 0.000 1.019 126 V HN 0.936 nan 8.190 nan 0.000 0.445 127 V N 2.697 122.802 119.914 0.319 0.000 3.242 127 V HA 0.576 4.695 4.120 -0.002 0.000 0.298 127 V C -1.661 174.504 176.094 0.119 0.000 1.352 127 V CA -0.489 61.910 62.300 0.165 0.000 1.052 127 V CB 2.321 34.073 31.823 -0.119 0.000 1.101 127 V HN 1.105 nan 8.190 nan 0.000 0.446 128 C N 3.522 122.803 119.300 -0.031 0.000 2.521 128 C HA 0.517 4.976 4.460 -0.002 0.000 0.291 128 C C 1.736 176.717 174.990 -0.014 0.000 1.074 128 C CA 0.372 59.422 59.018 0.052 0.000 1.495 128 C CB -0.363 27.455 27.740 0.130 0.000 1.862 128 C HN 1.182 nan 8.230 nan 0.000 0.418 129 T N 2.606 117.156 114.554 -0.007 0.000 2.833 129 T HA -0.035 4.314 4.350 -0.002 0.000 0.269 129 T C 1.018 175.724 174.700 0.010 0.000 1.054 129 T CA 0.979 63.070 62.100 -0.015 0.000 1.135 129 T CB -0.185 68.671 68.868 -0.019 0.000 0.869 129 T HN 0.673 nan 8.240 nan 0.000 0.466 135 P HA 0.189 nan 4.420 nan 0.000 0.225 135 P C 0.030 177.332 177.300 0.004 0.000 1.768 135 P CA 0.266 63.439 63.100 0.123 0.000 0.943 135 P CB 0.009 31.767 31.700 0.097 0.000 1.936 136 R N 1.017 121.557 120.500 0.068 0.000 2.113 136 R HA -0.163 4.176 4.340 -0.002 0.000 0.244 136 R C -0.678 175.497 176.300 -0.209 0.000 1.142 136 R CA 1.951 58.056 56.100 0.008 0.000 0.953 136 R CB -2.241 28.087 30.300 0.046 0.000 0.860 136 R HN 0.355 nan 8.270 nan 0.000 0.438 137 P HA -0.160 nan 4.420 nan 0.000 0.217 137 P C 1.215 178.223 177.300 -0.486 0.000 1.148 137 P CA 1.307 64.054 63.100 -0.587 0.000 0.828 137 P CB 0.070 31.086 31.700 -1.140 0.000 0.783 138 I N -2.742 117.606 120.570 -0.371 0.000 4.070 138 I HA 0.087 4.255 4.170 -0.002 0.000 0.328 138 I C 1.255 177.315 176.117 -0.094 0.000 1.298 138 I CA 0.253 61.471 61.300 -0.136 0.000 1.173 138 I CB 0.415 38.488 38.000 0.122 0.000 1.051 138 I HN -0.167 nan 8.210 nan 0.000 0.409 139 L N 0.090 121.245 121.223 -0.114 0.000 2.878 139 L HA 0.551 4.890 4.340 -0.002 0.000 0.253 139 L C 0.692 177.554 176.870 -0.013 0.000 1.135 139 L CA 0.897 55.680 54.840 -0.096 0.000 0.943 139 L CB 0.433 42.350 42.059 -0.237 0.000 1.307 139 L HN 0.263 nan 8.230 nan 0.000 0.545 140 G N -0.083 108.701 108.800 -0.028 0.000 2.512 140 G HA2 -0.179 3.779 3.960 -0.002 0.000 0.210 140 G HA3 -0.179 3.779 3.960 -0.002 0.000 0.210 140 G C -0.862 174.083 174.900 0.076 0.000 1.295 140 G CA -0.316 44.767 45.100 -0.028 0.000 0.934 140 G HN 0.280 nan 8.290 nan 0.000 0.554 141 Q N 0.248 120.017 119.800 -0.052 0.000 2.306 141 Q HA 0.518 4.856 4.340 -0.002 0.000 0.241 141 Q C 0.852 176.542 176.000 -0.518 0.000 0.948 141 Q CA 0.111 55.803 55.803 -0.185 0.000 0.886 141 Q CB 1.342 29.980 28.738 -0.166 0.000 1.227 141 Q HN 1.006 nan 8.270 nan 0.000 0.457 142 S N 1.476 116.610 115.700 -0.944 0.000 2.585 142 S HA 0.340 4.809 4.470 -0.002 0.000 0.273 142 S C -2.363 171.765 174.600 -0.786 0.000 1.339 142 S CA -1.236 56.063 58.200 -1.502 0.000 1.028 142 S CB 0.329 62.812 63.200 -1.194 0.000 0.906 142 S HN 0.298 nan 8.310 nan 0.000 0.528 143 P HA 0.277 nan 4.420 nan 0.000 0.274 143 P C 0.703 177.638 177.300 -0.608 0.000 1.231 143 P CA -0.379 62.278 63.100 -0.739 0.000 0.790 143 P CB 0.523 31.434 31.700 -1.315 0.000 0.951 144 E N 2.451 122.438 120.200 -0.356 0.000 2.058 144 E HA -0.186 4.163 4.350 -0.002 0.000 0.194 144 E C 1.449 177.989 176.600 -0.100 0.000 0.997 144 E CA 1.747 58.051 56.400 -0.160 0.000 0.801 144 E CB -0.595 29.089 29.700 -0.026 0.000 0.746 144 E HN 0.613 nan 8.360 nan 0.000 0.450 145 W N -0.335 120.973 121.300 0.014 0.000 2.392 145 W HA -0.182 4.477 4.660 -0.002 0.000 0.279 145 W C 1.656 178.156 176.519 -0.031 0.000 1.225 145 W CA 0.587 57.939 57.345 0.011 0.000 1.233 145 W CB -1.291 28.182 29.460 0.021 0.000 1.122 145 W HN 0.140 nan 8.180 nan 0.000 0.561 146 Y N 2.825 122.716 120.300 -0.681 0.000 2.352 146 Y HA -0.115 4.434 4.550 -0.002 0.000 0.292 146 Y C 2.490 178.353 175.900 -0.062 0.000 1.136 146 Y CA 2.240 60.004 58.100 -0.560 0.000 1.227 146 Y CB -0.362 37.595 38.460 -0.839 0.000 0.991 146 Y HN -0.156 nan 8.280 nan 0.000 0.545 147 R N 0.122 120.609 120.500 -0.023 0.000 2.276 147 R HA 0.076 4.415 4.340 -0.002 0.000 0.196 147 R C 0.938 177.268 176.300 0.050 0.000 0.961 147 R CA 0.540 56.642 56.100 0.005 0.000 1.024 147 R CB -0.201 30.093 30.300 -0.011 0.000 0.940 147 R HN 0.237 nan 8.270 nan 0.000 0.480 148 S N 1.137 116.903 115.700 0.110 0.000 2.562 148 S HA 0.113 4.582 4.470 -0.002 0.000 0.281 148 S C -1.870 172.819 174.600 0.148 0.000 1.333 148 S CA -1.215 57.069 58.200 0.140 0.000 1.052 148 S CB 1.255 64.571 63.200 0.193 0.000 0.884 148 S HN -0.182 nan 8.310 nan 0.000 0.506 149 P HA -0.137 nan 4.420 nan 0.000 0.216 149 P C 1.598 178.973 177.300 0.124 0.000 1.150 149 P CA 0.935 64.092 63.100 0.096 0.000 0.837 149 P CB -0.031 31.714 31.700 0.075 0.000 0.786 150 N N -1.082 117.707 118.700 0.149 0.000 2.043 150 N HA -0.223 4.516 4.740 -0.002 0.000 0.193 150 N C 1.810 177.460 175.510 0.233 0.000 1.037 150 N CA 1.452 54.603 53.050 0.168 0.000 0.851 150 N CB -0.758 37.823 38.487 0.157 0.000 1.027 150 N HN 0.069 nan 8.380 nan 0.000 0.422 151 Y N 1.713 122.107 120.300 0.157 0.000 2.224 151 Y HA -0.027 4.521 4.550 -0.002 0.000 0.289 151 Y C 2.429 178.404 175.900 0.125 0.000 1.146 151 Y CA 1.510 59.728 58.100 0.198 0.000 1.182 151 Y CB -0.190 38.448 38.460 0.297 0.000 0.983 151 Y HN 0.043 nan 8.280 nan 0.000 0.524 152 R N -0.440 120.124 120.500 0.105 0.000 2.148 152 R HA -0.069 4.269 4.340 -0.002 0.000 0.227 152 R C 2.309 178.602 176.300 -0.013 0.000 1.103 152 R CA 1.256 57.344 56.100 -0.020 0.000 0.983 152 R CB -0.126 30.189 30.300 0.024 0.000 0.874 152 R HN 0.331 nan 8.270 nan 0.000 0.451 153 R N 0.043 120.575 120.500 0.054 0.000 2.057 153 R HA 0.061 4.400 4.340 -0.002 0.000 0.224 153 R C 2.262 178.639 176.300 0.128 0.000 1.136 153 R CA 0.984 57.137 56.100 0.088 0.000 0.968 153 R CB 0.041 30.422 30.300 0.135 0.000 0.863 153 R HN 0.126 nan 8.270 nan 0.000 0.433 154 R N 0.289 120.902 120.500 0.189 0.000 2.080 154 R HA -0.015 4.324 4.340 -0.002 0.000 0.222 154 R C 2.260 178.669 176.300 0.183 0.000 1.107 154 R CA 0.575 56.884 56.100 0.349 0.000 0.980 154 R CB -0.460 30.050 30.300 0.351 0.000 0.879 154 R HN 0.069 nan 8.270 nan 0.000 0.439 155 L N 1.700 122.899 121.223 -0.040 0.000 2.013 155 L HA -0.195 4.143 4.340 -0.002 0.000 0.212 155 L C 2.315 179.127 176.870 -0.098 0.000 1.073 155 L CA 1.683 56.448 54.840 -0.125 0.000 0.753 155 L CB -0.397 41.385 42.059 -0.461 0.000 0.890 155 L HN 0.095 nan 8.230 nan 0.000 0.432 156 V N -2.690 117.144 119.914 -0.133 0.000 2.759 156 V HA -0.181 3.938 4.120 -0.002 0.000 0.256 156 V C 2.530 178.502 176.094 -0.204 0.000 1.080 156 V CA 1.973 64.189 62.300 -0.140 0.000 1.101 156 V CB -0.966 30.780 31.823 -0.128 0.000 0.698 156 V HN 0.578 nan 8.190 nan 0.000 0.477 157 R N -1.428 118.887 120.500 -0.308 0.000 2.167 157 R HA 0.130 4.469 4.340 -0.002 0.000 0.201 157 R C 0.830 176.720 176.300 -0.683 0.000 1.024 157 R CA 0.410 56.119 56.100 -0.651 0.000 1.053 157 R CB 0.338 29.914 30.300 -1.206 0.000 0.987 157 R HN 0.615 nan 8.270 nan 0.000 0.493 158 W N 1.819 123.111 121.300 -0.014 0.000 1.602 158 W HA 0.313 4.971 4.660 -0.003 0.000 0.294 158 W C -2.176 174.347 176.519 0.007 0.000 0.838 158 W CA -1.712 55.632 57.345 -0.001 0.000 2.320 158 W CB 1.187 30.652 29.460 0.007 0.000 2.318 158 W HN 0.070 nan 8.180 nan 0.000 0.467 159 P HA -0.217 nan 4.420 nan 0.000 0.216 159 P C 1.637 179.007 177.300 0.117 0.000 1.150 159 P CA 1.589 64.746 63.100 0.094 0.000 0.837 159 P CB 0.408 32.124 31.700 0.026 0.000 0.786 160 R N 0.032 120.597 120.500 0.109 0.000 2.091 160 R HA -0.125 4.214 4.340 -0.002 0.000 0.238 160 R C 2.441 178.810 176.300 0.115 0.000 1.136 160 R CA 1.535 57.693 56.100 0.097 0.000 0.959 160 R CB -1.112 29.237 30.300 0.083 0.000 0.856 160 R HN 0.295 nan 8.270 nan 0.000 0.437 161 Q N -0.000 119.888 119.800 0.147 0.000 2.083 161 Q HA -0.034 4.305 4.340 -0.002 0.000 0.198 161 Q C 2.288 178.365 176.000 0.128 0.000 0.969 161 Q CA 0.987 56.859 55.803 0.115 0.000 0.838 161 Q CB -0.397 28.398 28.738 0.095 0.000 0.900 161 Q HN 0.068 nan 8.270 nan 0.000 0.436 162 V N 0.554 120.581 119.914 0.187 0.000 2.295 162 V HA -0.239 3.880 4.120 -0.002 0.000 0.246 162 V C 2.109 178.407 176.094 0.340 0.000 1.049 162 V CA 1.554 64.006 62.300 0.254 0.000 1.024 162 V CB -0.615 31.388 31.823 0.300 0.000 0.648 162 V HN 0.329 nan 8.190 nan 0.000 0.447 163 L N 0.097 121.476 121.223 0.259 0.000 2.083 163 L HA -0.169 4.170 4.340 -0.002 0.000 0.209 163 L C 2.742 179.740 176.870 0.212 0.000 1.083 163 L CA 1.504 56.487 54.840 0.239 0.000 0.752 163 L CB -0.829 41.307 42.059 0.128 0.000 0.899 163 L HN 0.378 nan 8.230 nan 0.000 0.433 164 A N -0.003 122.901 122.820 0.141 0.000 1.902 164 A HA -0.235 4.084 4.320 -0.002 0.000 0.217 164 A C 2.146 179.771 177.584 0.067 0.000 1.181 164 A CA 1.698 53.788 52.037 0.088 0.000 0.623 164 A CB -0.442 18.593 19.000 0.058 0.000 0.818 164 A HN 0.446 nan 8.150 nan 0.000 0.443 165 E N -1.353 118.880 120.200 0.056 0.000 2.160 165 E HA -0.169 4.180 4.350 -0.002 0.000 0.195 165 E C 1.271 177.789 176.600 -0.136 0.000 0.991 165 E CA 1.149 57.513 56.400 -0.061 0.000 0.810 165 E CB -0.240 29.390 29.700 -0.116 0.000 0.742 165 E HN 0.738 nan 8.360 nan 0.000 0.466 166 F N -0.576 119.343 119.950 -0.051 0.000 2.780 166 F HA 0.128 4.654 4.527 -0.003 0.000 0.299 166 F C 1.580 177.352 175.800 -0.047 0.000 1.146 166 F CA 0.748 58.698 58.000 -0.083 0.000 1.428 166 F CB 0.748 39.692 39.000 -0.093 0.000 1.115 166 F HN 0.085 nan 8.300 nan 0.000 0.583 167 G N 0.778 109.650 108.800 0.120 0.000 2.131 167 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.223 167 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.223 167 G C -0.409 174.542 174.900 0.084 0.000 0.990 167 G CA -0.062 45.084 45.100 0.076 0.000 0.671 167 G HN 0.214 nan 8.290 nan 0.000 0.521 168 L N 0.595 121.883 121.223 0.108 0.000 2.313 168 L HA 0.865 5.203 4.340 -0.002 0.000 0.283 168 L C -0.351 176.560 176.870 0.067 0.000 1.013 168 L CA -0.907 53.982 54.840 0.082 0.000 0.816 168 L CB 1.785 43.893 42.059 0.082 0.000 1.236 168 L HN 0.303 nan 8.230 nan 0.000 0.419 169 Q N 3.746 123.575 119.800 0.047 0.000 2.359 169 Q HA 0.729 5.067 4.340 -0.002 0.000 0.274 169 Q C -1.996 174.019 176.000 0.026 0.000 1.074 169 Q CA -0.703 55.123 55.803 0.037 0.000 0.810 169 Q CB 2.137 30.894 28.738 0.031 0.000 1.342 169 Q HN 0.721 nan 8.270 nan 0.000 0.427 170 L N 3.163 124.398 121.223 0.020 0.000 2.333 170 L HA 0.634 4.973 4.340 -0.002 0.000 0.263 170 L C -2.252 174.621 176.870 0.005 0.000 1.014 170 L CA -1.854 52.992 54.840 0.010 0.000 0.820 170 L CB 1.650 43.712 42.059 0.005 0.000 1.352 170 L HN 0.621 nan 8.230 nan 0.000 0.421 171 P HA 0.021 nan 4.420 nan 0.000 0.265 171 P C 0.486 177.784 177.300 -0.004 0.000 1.187 171 P CA 0.056 63.154 63.100 -0.003 0.000 0.766 171 P CB 0.569 32.264 31.700 -0.008 0.000 0.820 172 S N 1.833 117.532 115.700 -0.002 0.000 2.419 172 S HA -0.209 4.259 4.470 -0.002 0.000 0.235 172 S C 1.413 176.009 174.600 -0.008 0.000 1.019 172 S CA 1.200 59.399 58.200 -0.001 0.000 0.982 172 S CB -0.637 62.564 63.200 0.001 0.000 0.789 172 S HN 0.669 nan 8.310 nan 0.000 0.490 173 E N 1.495 121.689 120.200 -0.010 0.000 2.371 173 E HA 0.070 4.419 4.350 -0.002 0.000 0.194 173 E C 0.416 177.004 176.600 -0.020 0.000 1.012 173 E CA 0.126 56.518 56.400 -0.014 0.000 0.860 173 E CB -0.602 29.090 29.700 -0.013 0.000 0.811 173 E HN 0.406 nan 8.360 nan 0.000 0.502 174 V N 2.521 122.422 119.914 -0.021 0.000 2.655 174 V HA -0.066 4.053 4.120 -0.002 0.000 0.300 174 V C 0.553 176.622 176.094 -0.042 0.000 1.044 174 V CA 0.126 62.407 62.300 -0.031 0.000 1.095 174 V CB 0.991 32.798 31.823 -0.027 0.000 0.952 174 V HN 0.305 nan 8.190 nan 0.000 0.485 175 Q N 4.652 124.417 119.800 -0.060 0.000 2.323 175 Q HA 0.240 4.579 4.340 -0.002 0.000 0.257 175 Q C -0.854 175.080 176.000 -0.110 0.000 1.022 175 Q CA -0.555 55.201 55.803 -0.078 0.000 0.919 175 Q CB 0.584 29.269 28.738 -0.088 0.000 1.220 175 Q HN 0.556 nan 8.270 nan 0.000 0.427 176 I N 4.876 125.393 120.570 -0.087 0.000 2.325 176 I HA 0.272 4.440 4.170 -0.002 0.000 0.291 176 I C 0.160 176.208 176.117 -0.114 0.000 1.019 176 I CA 0.028 61.272 61.300 -0.093 0.000 1.302 176 I CB 1.127 39.100 38.000 -0.044 0.000 1.401 176 I HN 0.676 nan 8.210 nan 0.000 0.485 177 R N 5.928 126.326 120.500 -0.170 0.000 2.393 177 R HA 0.579 4.918 4.340 -0.002 0.000 0.315 177 R C -1.562 174.697 176.300 -0.067 0.000 0.952 177 R CA -0.486 55.532 56.100 -0.138 0.000 0.842 177 R CB 1.536 31.715 30.300 -0.202 0.000 1.163 177 R HN 0.390 nan 8.270 nan 0.000 0.450 178 V N 3.854 123.737 119.914 -0.053 0.000 2.432 178 V HA 0.491 4.610 4.120 -0.002 0.000 0.275 178 V C 0.082 176.141 176.094 -0.058 0.000 1.043 178 V CA -0.566 61.710 62.300 -0.039 0.000 0.925 178 V CB 1.318 33.111 31.823 -0.051 0.000 0.985 178 V HN 0.904 nan 8.190 nan 0.000 0.466 179 A N 3.564 126.333 122.820 -0.084 0.000 2.271 179 A HA 0.568 4.887 4.320 -0.002 0.000 0.317 179 A C -0.411 177.158 177.584 -0.026 0.000 1.245 179 A CA -0.453 51.467 52.037 -0.194 0.000 0.857 179 A CB 0.561 19.181 19.000 -0.634 0.000 1.175 179 A HN 0.750 nan 8.150 nan 0.000 0.512 180 D N 2.575 123.004 120.400 0.047 0.000 2.412 180 D HA 0.280 4.919 4.640 -0.002 0.000 0.224 180 D C -0.276 176.161 176.300 0.229 0.000 1.093 180 D CA -0.013 54.053 54.000 0.110 0.000 0.850 180 D CB 0.761 41.589 40.800 0.048 0.000 1.046 180 D HN 0.251 nan 8.370 nan 0.000 0.507 181 S N 4.077 119.960 115.700 0.306 0.000 3.517 181 S HA 0.014 4.482 4.470 -0.002 0.000 0.284 181 S C 1.334 176.034 174.600 0.167 0.000 1.260 181 S CA -0.692 57.682 58.200 0.290 0.000 0.975 181 S CB -0.304 63.073 63.200 0.294 0.000 1.540 181 S HN 0.540 nan 8.310 nan 0.000 0.506 182 N N 1.635 120.409 118.700 0.123 0.000 2.282 182 N HA 0.006 4.744 4.740 -0.002 0.000 0.185 182 N C 0.517 176.058 175.510 0.052 0.000 1.099 182 N CA 0.112 53.211 53.050 0.081 0.000 0.878 182 N CB 0.239 38.763 38.487 0.060 0.000 0.993 182 N HN 0.363 nan 8.380 nan 0.000 0.481 183 Q N 0.848 120.662 119.800 0.025 0.000 3.104 183 Q HA 0.348 4.687 4.340 -0.002 0.000 0.202 183 Q C 0.542 176.497 176.000 -0.075 0.000 1.152 183 Q CA -0.398 55.385 55.803 -0.034 0.000 0.457 183 Q CB 0.163 28.865 28.738 -0.059 0.000 5.162 183 Q HN 0.060 nan 8.270 nan 0.000 0.306 184 K N 0.505 120.788 120.400 -0.194 0.000 2.444 184 K HA 0.185 4.504 4.320 -0.002 0.000 0.193 184 K C 0.024 176.559 176.600 -0.108 0.000 1.024 184 K CA 0.207 56.325 56.287 -0.282 0.000 1.077 184 K CB 0.351 32.515 32.500 -0.560 0.000 0.833 184 K HN 0.269 nan 8.250 nan 0.000 0.517 185 T N 1.783 116.236 114.554 -0.168 0.000 2.889 185 T HA 0.262 4.611 4.350 -0.002 0.000 0.291 185 T C -0.027 174.434 174.700 -0.398 0.000 0.995 185 T CA -0.441 61.468 62.100 -0.318 0.000 1.092 185 T CB 0.902 69.503 68.868 -0.446 0.000 0.954 185 T HN -0.025 nan 8.240 nan 0.000 0.506 186 R N 1.848 122.083 120.500 -0.443 0.000 2.740 186 R HA 0.501 4.840 4.340 -0.002 0.000 0.282 186 R C -1.394 174.633 176.300 -0.454 0.000 0.969 186 R CA -0.651 55.267 56.100 -0.303 0.000 0.918 186 R CB 1.514 31.816 30.300 0.004 0.000 1.175 186 R HN 0.607 nan 8.270 nan 0.000 0.464 187 Y N 1.506 121.783 120.300 -0.038 0.000 2.562 187 Y HA 0.639 5.188 4.550 -0.001 0.000 0.343 187 Y C 0.633 176.472 175.900 -0.101 0.000 1.025 187 Y CA -1.155 56.896 58.100 -0.082 0.000 1.082 187 Y CB 1.793 40.220 38.460 -0.055 0.000 1.264 187 Y HN 0.453 nan 8.280 nan 0.000 0.478 188 I N -1.121 119.489 120.570 0.066 0.000 2.686 188 I HA 0.762 4.931 4.170 -0.002 0.000 0.295 188 I C -1.512 174.584 176.117 -0.034 0.000 1.114 188 I CA -1.286 60.003 61.300 -0.018 0.000 1.038 188 I CB 1.975 39.950 38.000 -0.042 0.000 1.238 188 I HN 0.229 nan 8.210 nan 0.000 0.420 189 V N 5.596 125.491 119.914 -0.033 0.000 2.439 189 V HA 0.336 4.454 4.120 -0.002 0.000 0.282 189 V C 0.202 176.278 176.094 -0.030 0.000 1.039 189 V CA -0.408 61.870 62.300 -0.036 0.000 0.913 189 V CB 1.532 33.373 31.823 0.030 0.000 0.983 189 V HN 0.831 nan 8.190 nan 0.000 0.460 190 M N 8.994 128.574 119.600 -0.032 0.000 2.152 190 M HA 0.404 4.883 4.480 -0.002 0.000 0.354 190 M C -2.510 173.861 176.300 0.118 0.000 1.173 190 M CA -1.815 53.474 55.300 -0.019 0.000 1.110 190 M CB 1.396 33.968 32.600 -0.048 0.000 1.366 190 M HN 0.403 nan 8.290 nan 0.000 0.415 191 P HA 0.127 nan 4.420 nan 0.000 0.274 191 P C -0.467 177.097 177.300 0.439 0.000 1.246 191 P CA -0.314 62.950 63.100 0.273 0.000 0.795 191 P CB 0.665 32.519 31.700 0.256 0.000 1.006 192 V N -0.822 119.245 119.914 0.256 0.000 2.811 192 V HA 0.245 4.364 4.120 -0.002 0.000 0.302 192 V C 0.772 176.813 176.094 -0.089 0.000 1.063 192 V CA -0.712 61.667 62.300 0.133 0.000 1.088 192 V CB -0.219 31.611 31.823 0.012 0.000 0.982 192 V HN 0.538 nan 8.190 nan 0.000 0.485 193 R N 5.364 125.473 120.500 -0.652 0.000 2.449 193 R HA 0.296 4.635 4.340 -0.002 0.000 0.296 193 R C -2.117 173.774 176.300 -0.682 0.000 1.047 193 R CA -1.124 54.132 56.100 -1.406 0.000 1.018 193 R CB 0.489 29.841 30.300 -1.581 0.000 0.962 193 R HN 0.822 nan 8.270 nan 0.000 0.428 194 P HA 0.087 nan 4.420 nan 0.000 0.274 194 P C -0.858 176.219 177.300 -0.371 0.000 1.237 194 P CA -0.344 62.550 63.100 -0.343 0.000 0.793 194 P CB 0.886 32.443 31.700 -0.239 0.000 0.977 195 E N 0.310 120.353 120.200 -0.262 0.000 2.408 195 E HA 0.359 4.708 4.350 -0.002 0.000 0.259 195 E C 1.197 177.627 176.600 -0.283 0.000 1.110 195 E CA 1.257 57.513 56.400 -0.240 0.000 0.929 195 E CB -0.442 29.165 29.700 -0.155 0.000 0.971 195 E HN 0.772 nan 8.360 nan 0.000 0.438 196 G N 1.730 110.366 108.800 -0.274 0.000 2.137 196 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.237 196 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.237 196 G C 0.468 175.025 174.900 -0.573 0.000 1.002 196 G CA 0.738 45.670 45.100 -0.280 0.000 0.702 196 G HN 0.791 nan 8.290 nan 0.000 0.515 197 T N -1.369 112.710 114.554 -0.791 0.000 3.288 197 T HA 0.371 4.719 4.350 -0.002 0.000 0.293 197 T C 0.263 174.510 174.700 -0.757 0.000 1.008 197 T CA 0.441 61.600 62.100 -1.568 0.000 0.929 197 T CB 0.203 68.200 68.868 -1.453 0.000 1.152 197 T HN 0.500 nan 8.240 nan 0.000 0.517 198 D N 1.761 121.961 120.400 -0.333 0.000 2.531 198 D HA 0.237 4.876 4.640 -0.002 0.000 0.239 198 D C 1.395 177.753 176.300 0.096 0.000 1.144 198 D CA 0.933 54.880 54.000 -0.090 0.000 0.869 198 D CB 0.276 41.046 40.800 -0.050 0.000 1.160 198 D HN 0.510 nan 8.370 nan 0.000 0.484 199 G N 1.721 110.586 108.800 0.107 0.000 2.189 199 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.267 199 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.267 199 G C -0.078 174.995 174.900 0.287 0.000 0.975 199 G CA 0.010 45.211 45.100 0.168 0.000 0.644 199 G HN 0.517 nan 8.290 nan 0.000 0.537 200 W N 1.903 123.215 121.300 0.021 0.000 2.170 200 W HA 0.489 5.148 4.660 -0.001 0.000 0.342 200 W C 1.521 178.069 176.519 0.050 0.000 1.294 200 W CA 0.293 57.659 57.345 0.036 0.000 1.246 200 W CB 0.090 29.578 29.460 0.047 0.000 1.156 200 W HN 0.439 nan 8.180 nan 0.000 0.572 201 T N -1.369 113.300 114.554 0.193 0.000 2.788 201 T HA 0.082 4.431 4.350 -0.002 0.000 0.287 201 T C 1.079 175.875 174.700 0.161 0.000 1.007 201 T CA -0.298 61.875 62.100 0.123 0.000 1.005 201 T CB 1.123 70.013 68.868 0.036 0.000 1.012 201 T HN 0.623 nan 8.240 nan 0.000 0.530 202 E N 0.197 120.466 120.200 0.115 0.000 2.085 202 E HA -0.229 4.120 4.350 -0.002 0.000 0.194 202 E C 1.314 177.974 176.600 0.100 0.000 0.994 202 E CA 1.631 58.100 56.400 0.114 0.000 0.801 202 E CB -0.186 29.547 29.700 0.057 0.000 0.743 202 E HN 0.687 nan 8.360 nan 0.000 0.453 203 D N 0.361 120.793 120.400 0.053 0.000 2.123 203 D HA -0.171 4.468 4.640 -0.002 0.000 0.196 203 D C 2.031 178.353 176.300 0.037 0.000 0.992 203 D CA 1.043 55.058 54.000 0.026 0.000 0.833 203 D CB -0.240 40.554 40.800 -0.011 0.000 0.954 203 D HN 0.321 nan 8.370 nan 0.000 0.455 204 Q N -0.231 119.584 119.800 0.025 0.000 2.079 204 Q HA -0.049 4.290 4.340 -0.002 0.000 0.200 204 Q C 2.473 178.652 176.000 0.298 0.000 0.974 204 Q CA 0.692 56.474 55.803 -0.036 0.000 0.840 204 Q CB -0.027 28.514 28.738 -0.327 0.000 0.898 204 Q HN 0.310 nan 8.270 nan 0.000 0.430 205 L N -0.143 121.351 121.223 0.453 0.000 2.056 205 L HA -0.126 4.213 4.340 -0.002 0.000 0.207 205 L C 2.451 179.550 176.870 0.381 0.000 1.078 205 L CA 0.865 56.056 54.840 0.585 0.000 0.749 205 L CB -0.501 41.926 42.059 0.613 0.000 0.901 205 L HN 0.192 nan 8.230 nan 0.000 0.433 206 A N -0.377 122.561 122.820 0.197 0.000 1.969 206 A HA -0.235 4.083 4.320 -0.002 0.000 0.218 206 A C 2.232 179.872 177.584 0.093 0.000 1.169 206 A CA 1.547 53.630 52.037 0.077 0.000 0.635 206 A CB -0.454 18.563 19.000 0.028 0.000 0.810 206 A HN 0.457 nan 8.150 nan 0.000 0.445 207 E N 0.126 120.398 120.200 0.121 0.000 2.204 207 E HA -0.158 4.191 4.350 -0.002 0.000 0.195 207 E C 1.600 178.283 176.600 0.138 0.000 0.990 207 E CA 1.384 57.843 56.400 0.098 0.000 0.821 207 E CB -0.220 29.519 29.700 0.064 0.000 0.750 207 E HN 0.847 nan 8.360 nan 0.000 0.477 208 I N -2.386 118.317 120.570 0.222 0.000 3.883 208 I HA 0.150 4.319 4.170 -0.002 0.000 0.326 208 I C -0.021 176.214 176.117 0.196 0.000 1.283 208 I CA -0.293 61.145 61.300 0.229 0.000 1.161 208 I CB 0.929 39.119 38.000 0.317 0.000 1.012 208 I HN -0.239 nan 8.210 nan 0.000 0.421 209 V N 3.806 123.809 119.914 0.150 0.000 2.258 209 V HA 0.170 4.289 4.120 -0.002 0.000 0.258 209 V C 0.936 177.064 176.094 0.057 0.000 1.121 209 V CA -0.091 62.261 62.300 0.087 0.000 0.942 209 V CB -0.158 31.643 31.823 -0.038 0.000 1.170 209 V HN 0.537 nan 8.190 nan 0.000 0.487 210 T N 1.327 115.928 114.554 0.078 0.000 2.788 210 T HA 0.221 4.570 4.350 -0.002 0.000 0.280 210 T C 1.322 176.058 174.700 0.061 0.000 0.984 210 T CA -0.379 61.763 62.100 0.069 0.000 0.972 210 T CB 1.184 70.105 68.868 0.088 0.000 1.039 210 T HN 0.487 nan 8.240 nan 0.000 0.530 211 R N 0.263 120.802 120.500 0.065 0.000 2.091 211 R HA -0.160 4.179 4.340 -0.002 0.000 0.238 211 R C 1.391 177.752 176.300 0.102 0.000 1.136 211 R CA 2.165 58.306 56.100 0.069 0.000 0.959 211 R CB -0.721 29.630 30.300 0.085 0.000 0.856 211 R HN 0.717 nan 8.270 nan 0.000 0.437 212 D N 0.052 120.537 120.400 0.142 0.000 2.178 212 D HA -0.136 4.503 4.640 -0.002 0.000 0.201 212 D C 1.891 178.255 176.300 0.107 0.000 0.980 212 D CA 1.101 55.201 54.000 0.167 0.000 0.842 212 D CB -0.392 40.510 40.800 0.170 0.000 0.948 212 D HN 0.320 nan 8.370 nan 0.000 0.472 213 C N 0.080 119.434 119.300 0.090 0.000 2.440 213 C HA 0.009 4.468 4.460 -0.002 0.000 0.278 213 C C 2.713 177.740 174.990 0.062 0.000 1.295 213 C CA 0.092 59.160 59.018 0.082 0.000 1.738 213 C CB -0.960 26.837 27.740 0.095 0.000 1.987 213 C HN 0.343 nan 8.230 nan 0.000 0.492 214 L N 0.137 121.383 121.223 0.038 0.000 2.395 214 L HA -0.026 4.313 4.340 -0.002 0.000 0.218 214 L C 2.206 179.078 176.870 0.003 0.000 1.130 214 L CA 0.672 55.511 54.840 -0.002 0.000 0.826 214 L CB -0.334 41.702 42.059 -0.039 0.000 0.941 214 L HN 0.288 nan 8.230 nan 0.000 0.451 215 I N -0.685 119.915 120.570 0.050 0.000 2.867 215 I HA 0.107 4.276 4.170 -0.002 0.000 0.265 215 I C 1.772 177.973 176.117 0.139 0.000 1.162 215 I CA 1.296 62.657 61.300 0.102 0.000 1.471 215 I CB -0.782 37.332 38.000 0.190 0.000 1.123 215 I HN 0.362 nan 8.210 nan 0.000 0.440 216 G N 0.697 109.558 108.800 0.102 0.000 2.192 216 G HA2 -0.208 3.751 3.960 -0.002 0.000 0.193 216 G HA3 -0.208 3.751 3.960 -0.002 0.000 0.193 216 G C 0.913 175.831 174.900 0.031 0.000 0.999 216 G CA 0.342 45.494 45.100 0.087 0.000 0.659 216 G HN 0.282 nan 8.290 nan 0.000 0.503 217 V N -2.364 117.522 119.914 -0.047 0.000 3.623 217 V HA 0.764 4.883 4.120 -0.002 0.000 0.271 217 V C 0.873 176.891 176.094 -0.126 0.000 1.248 217 V CA 1.138 63.269 62.300 -0.282 0.000 1.156 217 V CB -0.134 31.107 31.823 -0.969 0.000 0.870 217 V HN 1.922 nan 8.190 nan 0.000 0.453 218 A N 0.134 122.950 122.820 -0.006 0.000 2.609 218 A HA 0.865 5.184 4.320 -0.002 0.000 0.291 218 A C -0.780 176.846 177.584 0.070 0.000 1.096 218 A CA -0.031 52.036 52.037 0.050 0.000 0.684 218 A CB 2.030 21.073 19.000 0.073 0.000 1.282 218 A HN 1.250 nan 8.150 nan 0.000 0.412 219 V N -1.338 118.623 119.914 0.078 0.000 2.769 219 V HA 0.855 4.974 4.120 -0.002 0.000 0.312 219 V C -2.762 173.395 176.094 0.105 0.000 1.061 219 V CA -2.385 59.971 62.300 0.092 0.000 0.931 219 V CB 1.592 33.457 31.823 0.071 0.000 1.010 219 V HN 0.791 nan 8.190 nan 0.000 0.433 220 P HA 0.319 nan 4.420 nan 0.000 0.268 220 P C -1.053 176.305 177.300 0.096 0.000 1.205 220 P CA 0.018 63.217 63.100 0.166 0.000 0.771 220 P CB 0.600 32.486 31.700 0.308 0.000 0.858 221 K N 3.558 124.016 120.400 0.097 0.000 2.513 221 K HA 0.442 4.760 4.320 -0.002 0.000 0.251 221 K C -2.768 173.890 176.600 0.097 0.000 0.939 221 K CA -2.305 54.016 56.287 0.058 0.000 0.793 221 K CB 1.938 34.472 32.500 0.056 0.000 1.241 221 K HN 0.203 nan 8.250 nan 0.000 0.431 222 P HA -0.040 nan 4.420 nan 0.000 0.264 222 P C 0.672 178.103 177.300 0.218 0.000 1.193 222 P CA 1.073 64.296 63.100 0.205 0.000 0.763 222 P CB 0.616 32.361 31.700 0.075 0.000 0.810 223 G N 2.368 111.330 108.800 0.270 0.000 2.241 223 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.244 223 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.244 223 G C -0.007 174.964 174.900 0.119 0.000 0.998 223 G CA -0.327 44.869 45.100 0.159 0.000 0.621 223 G HN 0.463 nan 8.290 nan 0.000 0.519 224 I N 2.368 123.015 120.570 0.128 0.000 2.307 224 I HA 0.502 4.670 4.170 -0.002 0.000 0.289 224 I C 1.203 177.387 176.117 0.112 0.000 1.021 224 I CA 0.452 61.813 61.300 0.103 0.000 1.224 224 I CB 1.788 39.844 38.000 0.094 0.000 1.376 224 I HN 0.231 nan 8.210 nan 0.000 0.470 225 T N 2.364 116.971 114.554 0.088 0.000 3.132 225 T HA 0.462 4.811 4.350 -0.002 0.000 0.274 225 T C 0.118 174.857 174.700 0.066 0.000 1.011 225 T CA -0.205 61.943 62.100 0.081 0.000 0.899 225 T CB -0.369 68.537 68.868 0.062 0.000 1.089 225 T HN 0.319 nan 8.240 nan 0.000 0.543 226 V N -2.039 117.916 119.914 0.067 0.000 3.049 226 V HA 0.635 4.754 4.120 -0.002 0.000 0.309 226 V C -1.020 175.119 176.094 0.076 0.000 1.148 226 V CA -1.594 60.744 62.300 0.063 0.000 0.990 226 V CB 1.572 33.426 31.823 0.051 0.000 1.039 226 V HN 0.090 nan 8.190 nan 0.000 0.430 227 N N 1.565 120.316 118.700 0.085 0.000 2.374 227 N HA 0.327 5.066 4.740 -0.002 0.000 0.241 227 N C 0.464 176.031 175.510 0.094 0.000 1.262 227 N CA 0.659 53.773 53.050 0.107 0.000 0.880 227 N CB 1.060 39.631 38.487 0.140 0.000 1.105 227 N HN 1.281 nan 8.380 nan 0.000 0.438 228 A N 1.384 124.262 122.820 0.096 0.000 2.540 228 A HA -0.028 4.291 4.320 -0.002 0.000 0.239 228 A C 0.754 178.374 177.584 0.060 0.000 1.061 228 A CA -0.007 52.073 52.037 0.071 0.000 0.758 228 A CB -0.016 19.026 19.000 0.069 0.000 0.991 228 A HN 0.636 nan 8.150 nan 0.000 0.502 229 K N 1.814 122.238 120.400 0.041 0.000 2.401 229 K HA 0.245 4.564 4.320 -0.002 0.000 0.278 229 K C 0.235 176.844 176.600 0.015 0.000 1.018 229 K CA 0.156 56.463 56.287 0.033 0.000 0.981 229 K CB 0.245 32.760 32.500 0.024 0.000 0.933 229 K HN 0.888 nan 8.250 nan 0.000 0.477 230 R N 2.694 123.205 120.500 0.020 0.000 2.781 230 R HA 0.477 4.815 4.340 -0.002 0.000 0.269 230 R C -2.802 173.506 176.300 0.013 0.000 1.025 230 R CA -1.910 54.186 56.100 -0.005 0.000 0.914 230 R CB -0.157 30.124 30.300 -0.032 0.000 1.236 230 R HN 0.357 nan 8.270 nan 0.000 0.465 231 P HA 0.046 nan 4.420 nan 0.000 0.265 231 P C -1.057 176.264 177.300 0.036 0.000 1.187 231 P CA -0.324 62.784 63.100 0.014 0.000 0.766 231 P CB 0.549 32.251 31.700 0.003 0.000 0.820 232 V N 4.280 124.213 119.914 0.032 0.000 2.407 232 V HA 0.189 4.308 4.120 -0.002 0.000 0.291 232 V C -0.170 175.941 176.094 0.029 0.000 1.018 232 V CA -0.770 61.553 62.300 0.038 0.000 0.842 232 V CB 1.462 33.304 31.823 0.033 0.000 0.996 232 V HN 0.384 nan 8.190 nan 0.000 0.426 233 L N 6.582 127.823 121.223 0.030 0.000 2.313 233 L HA 0.422 4.761 4.340 -0.002 0.000 0.282 233 L C 0.365 177.244 176.870 0.016 0.000 1.092 233 L CA 0.206 55.059 54.840 0.022 0.000 0.831 233 L CB 0.424 42.497 42.059 0.023 0.000 1.159 233 L HN 0.540 nan 8.230 nan 0.000 0.442 234 K N 4.137 124.546 120.400 0.014 0.000 2.237 234 K HA 0.568 4.887 4.320 -0.002 0.000 0.270 234 K C -0.152 176.453 176.600 0.008 0.000 1.015 234 K CA -0.289 56.005 56.287 0.011 0.000 0.949 234 K CB 0.766 33.273 32.500 0.012 0.000 0.976 234 K HN 0.786 nan 8.250 nan 0.000 0.472 235 A N 1.529 124.352 122.820 0.005 0.000 2.286 235 A HA 0.083 4.402 4.320 -0.002 0.000 0.286 235 A C 0.846 178.437 177.584 0.011 0.000 1.097 235 A CA -0.481 51.557 52.037 0.003 0.000 0.821 235 A CB 0.572 19.570 19.000 -0.003 0.000 1.076 235 A HN 0.900 nan 8.150 nan 0.000 0.490 236 N N 0.002 118.711 118.700 0.016 0.000 2.188 236 N HA -0.089 4.650 4.740 -0.002 0.000 0.184 236 N C 0.674 176.197 175.510 0.022 0.000 1.018 236 N CA 1.478 54.543 53.050 0.025 0.000 0.858 236 N CB 0.039 38.549 38.487 0.039 0.000 0.989 236 N HN 0.600 nan 8.380 nan 0.000 0.426 237 R N 0.284 120.797 120.500 0.020 0.000 2.855 237 R HA 0.251 4.589 4.340 -0.002 0.000 0.261 237 R C -2.583 173.725 176.300 0.014 0.000 1.826 237 R CA -1.270 54.841 56.100 0.019 0.000 1.435 237 R CB 0.844 31.159 30.300 0.026 0.000 1.383 237 R HN 0.211 nan 8.270 nan 0.000 0.583 238 P HA 0.060 nan 4.420 nan 0.000 0.272 238 P C 0.415 177.719 177.300 0.007 0.000 1.223 238 P CA -0.318 62.786 63.100 0.006 0.000 0.784 238 P CB 0.966 32.670 31.700 0.006 0.000 0.923 239 V N 0.000 119.917 119.914 0.006 0.000 2.409 239 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 239 V CA 0.000 62.303 62.300 0.004 0.000 1.235 239 V CB 0.000 31.827 31.823 0.007 0.000 1.184 239 V HN 0.000 nan 8.190 nan 0.000 0.556