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 2bg6_1_A DATA FIRST_RESID 33 DATA SEQUENCE TVIKNETGTI SISXQLNKNV WVHTELGXXX XXXAVPSNGL VLNTSKGLVL DATA SEQUENCE VDSSWDDKLT KELIEMVEXK KFQKRXVTDV IITHAHADCI GGIKTLKERX DATA SEQUENCE GIKAHSTALT AELAKKNGXX XXXXXXXXXX XXXXYEEPLG DLQTVTNLKF DATA SEQUENCE GNMKVETFYP GKGHTEDNIV VWLXXXPQYX XXNILVGGXL VKSTSAKDLG DATA SEQUENCE NVADAYVNEW STSIENVLKR YRNINAVVPG HGEXXXXXXX XXXXVGDKGL DATA SEQUENCE LLHTLDLLK 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 33 T HA 0.000 nan 4.350 nan 0.000 0.228 33 T C 0.000 174.745 174.700 0.075 0.000 1.109 33 T CA 0.000 62.102 62.100 0.003 0.000 1.349 33 T CB 0.000 68.850 68.868 -0.030 0.000 0.612 34 V N 3.979 123.964 119.914 0.118 0.000 2.482 34 V HA 0.686 4.806 4.120 -0.000 0.000 0.295 34 V C -0.164 176.015 176.094 0.142 0.000 1.026 34 V CA -0.968 61.424 62.300 0.153 0.000 0.856 34 V CB 1.362 33.241 31.823 0.093 0.000 1.001 34 V HN 0.930 nan 8.190 nan 0.000 0.424 35 I N 2.696 123.366 120.570 0.165 0.000 2.437 35 I HA 0.791 4.960 4.170 -0.000 0.000 0.298 35 I C -0.394 175.759 176.117 0.060 0.000 0.984 35 I CA 0.057 61.405 61.300 0.080 0.000 1.214 35 I CB 1.410 39.423 38.000 0.021 0.000 1.365 35 I HN 0.528 nan 8.210 nan 0.000 0.469 36 K N 3.654 124.075 120.400 0.034 0.000 2.482 36 K HA 0.430 4.750 4.320 -0.000 0.000 0.257 36 K C -1.205 175.402 176.600 0.013 0.000 0.969 36 K CA -1.013 55.293 56.287 0.032 0.000 0.842 36 K CB 1.543 34.066 32.500 0.039 0.000 1.359 36 K HN 0.847 nan 8.250 nan 0.000 0.441 37 N N 0.878 119.588 118.700 0.015 0.000 2.524 37 N HA 0.029 4.769 4.740 -0.000 0.000 0.283 37 N C 0.203 175.718 175.510 0.009 0.000 1.142 37 N CA -0.169 52.884 53.050 0.006 0.000 0.984 37 N CB 0.951 39.443 38.487 0.007 0.000 1.155 37 N HN 0.467 nan 8.380 nan 0.000 0.467 38 E N 0.730 120.932 120.200 0.003 0.000 2.164 38 E HA -0.263 4.087 4.350 -0.000 0.000 0.206 38 E C 1.325 177.929 176.600 0.007 0.000 1.032 38 E CA 2.889 59.291 56.400 0.003 0.000 0.832 38 E CB -1.034 28.666 29.700 -0.000 0.000 0.742 38 E HN 0.835 nan 8.360 nan 0.000 0.460 39 T N -1.944 112.615 114.554 0.008 0.000 2.821 39 T HA 0.087 4.437 4.350 -0.000 0.000 0.267 39 T C 1.747 176.456 174.700 0.015 0.000 1.046 39 T CA 1.232 63.338 62.100 0.010 0.000 1.139 39 T CB -0.353 68.520 68.868 0.010 0.000 0.871 39 T HN 0.474 nan 8.240 nan 0.000 0.454 40 G N 1.008 109.821 108.800 0.022 0.000 2.194 40 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.236 40 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.236 40 G C 1.045 175.970 174.900 0.042 0.000 0.987 40 G CA 0.841 45.959 45.100 0.031 0.000 0.635 40 G HN 0.726 nan 8.290 nan 0.000 0.520 41 T N -1.188 113.391 114.554 0.041 0.000 3.118 41 T HA 0.512 4.862 4.350 -0.000 0.000 0.260 41 T C 0.871 175.623 174.700 0.087 0.000 1.139 41 T CA 1.007 63.141 62.100 0.056 0.000 1.085 41 T CB 0.244 69.137 68.868 0.042 0.000 0.934 41 T HN 0.602 nan 8.240 nan 0.000 0.518 42 I N 2.013 122.628 120.570 0.075 0.000 2.512 42 I HA 0.416 4.586 4.170 -0.000 0.000 0.287 42 I C -0.680 175.485 176.117 0.081 0.000 1.069 42 I CA -0.860 60.493 61.300 0.088 0.000 1.056 42 I CB 2.241 40.277 38.000 0.060 0.000 1.229 42 I HN 0.211 nan 8.210 nan 0.000 0.429 43 S N 6.697 122.463 115.700 0.110 0.000 2.570 43 S HA 0.832 5.302 4.470 -0.000 0.000 0.286 43 S C -0.920 173.772 174.600 0.154 0.000 1.099 43 S CA -0.738 57.529 58.200 0.112 0.000 0.913 43 S CB 2.508 65.772 63.200 0.107 0.000 1.085 43 S HN 0.480 nan 8.310 nan 0.000 0.480 44 I N 2.404 123.077 120.570 0.173 0.000 2.500 44 I HA 0.425 4.595 4.170 -0.000 0.000 0.286 44 I C -0.249 176.106 176.117 0.397 0.000 1.063 44 I CA -0.274 61.185 61.300 0.266 0.000 1.062 44 I CB 2.281 40.392 38.000 0.184 0.000 1.223 44 I HN 0.938 nan 8.210 nan 0.000 0.435 48 L N 2.029 122.994 121.223 -0.429 0.000 2.253 48 L HA 0.238 4.578 4.340 -0.000 0.000 0.205 48 L C 0.267 176.976 176.870 -0.269 0.000 1.078 48 L CA 1.076 55.754 54.840 -0.270 0.000 0.805 48 L CB 0.046 41.971 42.059 -0.223 0.000 0.963 48 L HN 0.761 nan 8.230 nan 0.000 0.459 49 N N -3.610 114.885 118.700 -0.342 0.000 3.387 49 N HA 0.100 4.840 4.740 -0.000 0.000 0.294 49 N C -0.075 175.295 175.510 -0.232 0.000 1.519 49 N CA -0.816 52.094 53.050 -0.233 0.000 0.875 49 N CB 0.580 38.997 38.487 -0.116 0.000 1.657 49 N HN -0.339 nan 8.380 nan 0.000 0.527 50 K N -0.576 119.780 120.400 -0.074 0.000 2.044 50 K HA -0.206 4.114 4.320 -0.000 0.000 0.224 50 K C 0.196 176.833 176.600 0.061 0.000 1.056 50 K CA 2.348 58.642 56.287 0.011 0.000 0.962 50 K CB -0.471 32.078 32.500 0.081 0.000 0.730 50 K HN 0.493 nan 8.250 nan 0.000 0.453 51 N N -0.297 118.428 118.700 0.041 0.000 2.187 51 N HA 0.085 4.824 4.740 -0.000 0.000 0.212 51 N C -1.008 174.516 175.510 0.023 0.000 1.152 51 N CA 0.145 53.242 53.050 0.079 0.000 0.872 51 N CB 1.264 39.798 38.487 0.079 0.000 1.025 51 N HN -0.099 nan 8.380 nan 0.000 0.514 52 V N 1.310 121.141 119.914 -0.139 0.000 2.409 52 V HA 0.457 4.576 4.120 -0.000 0.000 0.291 52 V C -0.938 175.108 176.094 -0.081 0.000 1.020 52 V CA -0.722 61.485 62.300 -0.155 0.000 0.848 52 V CB 1.219 32.764 31.823 -0.463 0.000 0.990 52 V HN 0.055 nan 8.190 nan 0.000 0.430 53 W N 2.561 123.800 121.300 -0.102 0.000 2.864 53 W HA 0.754 5.414 4.660 -0.001 0.000 0.343 53 W C -0.685 175.819 176.519 -0.024 0.000 1.109 53 W CA -0.846 56.487 57.345 -0.020 0.000 1.192 53 W CB 1.806 31.313 29.460 0.079 0.000 1.426 53 W HN 0.267 nan 8.180 nan 0.000 0.529 54 V N 2.320 122.368 119.914 0.223 0.000 2.435 54 V HA 0.318 4.438 4.120 -0.000 0.000 0.290 54 V C -0.435 175.760 176.094 0.169 0.000 1.030 54 V CA -0.846 61.510 62.300 0.093 0.000 0.881 54 V CB 0.817 32.654 31.823 0.023 0.000 0.983 54 V HN 0.579 nan 8.190 nan 0.000 0.445 55 H N 1.160 120.289 119.070 0.099 0.000 2.469 55 H HA 0.821 5.377 4.556 -0.000 0.000 0.342 55 H C -0.675 174.698 175.328 0.076 0.000 1.115 55 H CA -0.690 55.412 56.048 0.090 0.000 1.204 55 H CB 1.616 31.416 29.762 0.063 0.000 1.492 55 H HN 0.472 nan 8.280 nan 0.000 0.499 56 T N 3.638 118.338 114.554 0.243 0.000 2.879 56 T HA 0.391 4.741 4.350 -0.000 0.000 0.290 56 T C -0.814 174.030 174.700 0.240 0.000 0.993 56 T CA -0.861 61.360 62.100 0.203 0.000 0.975 56 T CB 1.331 70.288 68.868 0.148 0.000 0.981 56 T HN 0.680 nan 8.240 nan 0.000 0.439 57 E N 1.799 122.175 120.200 0.294 0.000 2.238 57 E HA 0.598 4.948 4.350 -0.000 0.000 0.267 57 E C -0.866 175.972 176.600 0.397 0.000 0.887 57 E CA -0.683 55.907 56.400 0.317 0.000 0.769 57 E CB 1.703 31.616 29.700 0.356 0.000 1.187 57 E HN 0.435 nan 8.360 nan 0.000 0.416 58 L N 2.015 123.377 121.223 0.231 0.000 2.282 58 L HA 0.690 5.029 4.340 -0.000 0.000 0.288 58 L C 0.640 177.438 176.870 -0.120 0.000 1.033 58 L CA -0.649 54.248 54.840 0.096 0.000 0.807 58 L CB 1.350 43.431 42.059 0.037 0.000 1.209 58 L HN 0.602 nan 8.230 nan 0.000 0.423 67 V N 4.276 124.077 119.914 -0.188 0.000 2.347 67 V HA 0.518 4.638 4.120 -0.000 0.000 0.280 67 V C -1.936 174.235 176.094 0.130 0.000 1.021 67 V CA -1.491 60.755 62.300 -0.090 0.000 0.847 67 V CB 1.491 33.214 31.823 -0.167 0.000 0.990 67 V HN 0.734 nan 8.190 nan 0.000 0.444 68 P HA 0.253 nan 4.420 nan 0.000 0.274 68 P C -0.558 177.124 177.300 0.637 0.000 1.231 68 P CA -0.141 63.173 63.100 0.357 0.000 0.790 68 P CB 1.572 33.409 31.700 0.229 0.000 0.951 69 S N 1.695 117.716 115.700 0.535 0.000 2.575 69 S HA 0.404 4.874 4.470 -0.000 0.000 0.278 69 S C -0.769 173.876 174.600 0.075 0.000 1.139 69 S CA -0.744 57.648 58.200 0.319 0.000 0.954 69 S CB 0.412 63.658 63.200 0.077 0.000 1.054 69 S HN 0.314 nan 8.310 nan 0.000 0.483 70 N N 1.649 120.296 118.700 -0.089 0.000 2.477 70 N HA 0.807 5.547 4.740 -0.000 0.000 0.284 70 N C 0.089 175.404 175.510 -0.324 0.000 1.182 70 N CA -0.343 52.608 53.050 -0.165 0.000 0.949 70 N CB 1.693 40.104 38.487 -0.126 0.000 1.204 70 N HN 0.843 nan 8.380 nan 0.000 0.526 71 G N -0.620 107.822 108.800 -0.598 0.000 2.559 71 G HA2 0.547 4.507 3.960 -0.000 0.000 0.291 71 G HA3 0.547 4.507 3.960 -0.000 0.000 0.291 71 G C -1.667 172.840 174.900 -0.654 0.000 1.424 71 G CA -0.573 44.099 45.100 -0.713 0.000 0.786 71 G HN 0.316 nan 8.290 nan 0.000 0.485 72 L N -0.345 120.724 121.223 -0.257 0.000 2.319 72 L HA 0.768 5.108 4.340 -0.000 0.000 0.267 72 L C -0.578 176.377 176.870 0.142 0.000 1.011 72 L CA -1.261 53.552 54.840 -0.046 0.000 0.818 72 L CB 2.297 44.329 42.059 -0.045 0.000 1.316 72 L HN 0.277 nan 8.230 nan 0.000 0.432 73 V N 3.333 123.333 119.914 0.143 0.000 2.443 73 V HA 0.411 4.530 4.120 -0.000 0.000 0.293 73 V C -0.323 175.759 176.094 -0.021 0.000 1.021 73 V CA -0.391 61.953 62.300 0.072 0.000 0.848 73 V CB 1.886 33.760 31.823 0.084 0.000 0.998 73 V HN 0.464 nan 8.190 nan 0.000 0.424 74 L N 4.196 125.352 121.223 -0.111 0.000 2.298 74 L HA 0.529 4.869 4.340 -0.000 0.000 0.284 74 L C -0.031 176.702 176.870 -0.229 0.000 1.013 74 L CA -0.471 54.292 54.840 -0.128 0.000 0.824 74 L CB 1.443 43.445 42.059 -0.095 0.000 1.221 74 L HN 0.548 nan 8.230 nan 0.000 0.418 75 N N 2.589 121.126 118.700 -0.272 0.000 2.415 75 N HA 0.211 4.951 4.740 -0.000 0.000 0.246 75 N C -0.303 175.120 175.510 -0.145 0.000 1.078 75 N CA -0.149 52.673 53.050 -0.380 0.000 0.942 75 N CB 0.851 38.998 38.487 -0.566 0.000 1.140 75 N HN 0.698 nan 8.380 nan 0.000 0.501 76 T N -0.436 114.055 114.554 -0.105 0.000 2.949 76 T HA 0.327 4.677 4.350 -0.000 0.000 0.287 76 T C 1.256 175.956 174.700 -0.001 0.000 1.034 76 T CA -0.322 61.772 62.100 -0.011 0.000 1.018 76 T CB 0.785 69.682 68.868 0.047 0.000 1.135 76 T HN 0.315 nan 8.240 nan 0.000 0.532 77 S N -0.166 115.552 115.700 0.030 0.000 2.507 77 S HA 0.036 4.506 4.470 -0.000 0.000 0.235 77 S C 1.084 175.703 174.600 0.031 0.000 0.988 77 S CA 0.291 58.509 58.200 0.030 0.000 0.944 77 S CB -0.517 62.704 63.200 0.035 0.000 0.762 77 S HN 0.770 nan 8.310 nan 0.000 0.526 78 K N 1.035 121.459 120.400 0.040 0.000 2.478 78 K HA 0.465 4.785 4.320 -0.000 0.000 0.205 78 K C 0.491 177.107 176.600 0.026 0.000 1.033 78 K CA 0.140 56.453 56.287 0.043 0.000 1.091 78 K CB 0.999 33.542 32.500 0.072 0.000 0.844 78 K HN 0.464 nan 8.250 nan 0.000 0.507 79 G N 0.882 109.679 108.800 -0.005 0.000 2.347 79 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.341 79 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.341 79 G C -1.680 173.162 174.900 -0.098 0.000 1.287 79 G CA -1.161 43.917 45.100 -0.037 0.000 0.984 79 G HN 0.012 nan 8.290 nan 0.000 0.526 80 L N -0.090 121.058 121.223 -0.125 0.000 2.309 80 L HA 0.696 5.036 4.340 -0.000 0.000 0.282 80 L C 0.078 176.820 176.870 -0.213 0.000 1.036 80 L CA -1.132 53.594 54.840 -0.189 0.000 0.806 80 L CB 1.685 43.642 42.059 -0.170 0.000 1.220 80 L HN 0.403 nan 8.230 nan 0.000 0.429 81 V N 4.350 124.105 119.914 -0.265 0.000 2.487 81 V HA 0.430 4.550 4.120 -0.000 0.000 0.298 81 V C -0.264 175.711 176.094 -0.197 0.000 1.028 81 V CA -0.543 61.553 62.300 -0.340 0.000 0.860 81 V CB 2.006 33.437 31.823 -0.654 0.000 0.991 81 V HN 0.382 nan 8.190 nan 0.000 0.427 82 L N 5.008 126.152 121.223 -0.131 0.000 2.331 82 L HA 0.625 4.965 4.340 -0.000 0.000 0.275 82 L C -0.110 176.762 176.870 0.004 0.000 1.022 82 L CA -0.389 54.436 54.840 -0.025 0.000 0.812 82 L CB 2.038 44.092 42.059 -0.008 0.000 1.257 82 L HN 0.387 nan 8.230 nan 0.000 0.435 83 V N 2.772 122.717 119.914 0.052 0.000 2.311 83 V HA 0.475 4.595 4.120 -0.000 0.000 0.275 83 V C -0.917 175.209 176.094 0.052 0.000 1.022 83 V CA -0.628 61.691 62.300 0.031 0.000 0.830 83 V CB 0.604 32.428 31.823 0.001 0.000 1.012 83 V HN 0.817 nan 8.190 nan 0.000 0.452 84 D N 2.386 122.809 120.400 0.039 0.000 10.730 84 D HA -0.136 4.504 4.640 -0.000 0.000 0.336 84 D C 0.360 176.704 176.300 0.073 0.000 3.136 84 D CA 1.026 55.035 54.000 0.015 0.000 2.711 84 D CB 0.025 40.807 40.800 -0.030 0.000 1.218 84 D HN 0.754 nan 8.370 nan 0.000 0.943 85 S N 0.170 115.859 115.700 -0.018 0.000 3.006 85 S HA 0.751 5.221 4.470 -0.000 0.000 0.225 85 S C 0.501 175.081 174.600 -0.033 0.000 1.097 85 S CA 0.339 58.515 58.200 -0.041 0.000 1.260 85 S CB 1.651 64.803 63.200 -0.080 0.000 1.085 85 S HN 0.594 nan 8.310 nan 0.000 0.568 86 S N -1.757 113.901 115.700 -0.069 0.000 2.810 86 S HA 0.455 4.925 4.470 -0.000 0.000 0.315 86 S C 0.140 174.691 174.600 -0.082 0.000 1.138 86 S CA -0.730 57.431 58.200 -0.065 0.000 0.889 86 S CB -0.007 63.229 63.200 0.059 0.000 1.236 86 S HN 0.671 nan 8.310 nan 0.000 0.548 87 W N 1.799 123.126 121.300 0.046 0.000 2.321 87 W HA -0.040 4.620 4.660 -0.000 0.000 0.306 87 W C 0.799 177.346 176.519 0.048 0.000 1.217 87 W CA 1.478 58.853 57.345 0.050 0.000 1.257 87 W CB -0.241 29.256 29.460 0.062 0.000 1.145 87 W HN 0.771 nan 8.180 nan 0.000 0.509 88 D N -3.971 116.584 120.400 0.258 0.000 2.752 88 D HA 0.059 4.699 4.640 -0.000 0.000 0.313 88 D C 0.367 176.731 176.300 0.106 0.000 1.225 88 D CA -0.550 53.555 54.000 0.174 0.000 0.976 88 D CB 0.088 40.992 40.800 0.173 0.000 1.443 88 D HN -0.311 nan 8.370 nan 0.000 0.515 89 D N -0.628 119.824 120.400 0.086 0.000 2.178 89 D HA -0.115 4.524 4.640 -0.000 0.000 0.202 89 D C 1.461 177.787 176.300 0.042 0.000 0.974 89 D CA 0.901 54.933 54.000 0.053 0.000 0.841 89 D CB 0.230 41.059 40.800 0.049 0.000 0.953 89 D HN 0.405 nan 8.370 nan 0.000 0.478 90 K N 0.736 121.167 120.400 0.052 0.000 2.025 90 K HA -0.058 4.262 4.320 -0.000 0.000 0.207 90 K C 2.318 178.943 176.600 0.041 0.000 1.049 90 K CA 0.520 56.831 56.287 0.040 0.000 0.933 90 K CB -0.042 32.482 32.500 0.040 0.000 0.714 90 K HN 0.064 nan 8.250 nan 0.000 0.438 91 L N 0.472 121.736 121.223 0.069 0.000 2.056 91 L HA -0.154 4.186 4.340 -0.000 0.000 0.207 91 L C 2.451 179.344 176.870 0.038 0.000 1.078 91 L CA 1.436 56.322 54.840 0.077 0.000 0.749 91 L CB -0.539 41.613 42.059 0.155 0.000 0.901 91 L HN 0.260 nan 8.230 nan 0.000 0.433 92 T N -0.569 114.002 114.554 0.030 0.000 2.684 92 T HA -0.264 4.086 4.350 -0.000 0.000 0.267 92 T C 1.906 176.587 174.700 -0.032 0.000 1.036 92 T CA 1.632 63.722 62.100 -0.017 0.000 1.148 92 T CB -0.117 68.741 68.868 -0.016 0.000 0.863 92 T HN 0.236 nan 8.240 nan 0.000 0.436 93 K N 0.938 121.330 120.400 -0.013 0.000 2.026 93 K HA -0.148 4.172 4.320 -0.000 0.000 0.208 93 K C 2.374 178.959 176.600 -0.024 0.000 1.048 93 K CA 1.641 57.917 56.287 -0.018 0.000 0.929 93 K CB -0.100 32.396 32.500 -0.006 0.000 0.713 93 K HN 0.419 nan 8.250 nan 0.000 0.439 94 E N 0.417 120.608 120.200 -0.015 0.000 2.110 94 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 94 E C 2.059 178.638 176.600 -0.035 0.000 0.988 94 E CA 0.980 57.370 56.400 -0.017 0.000 0.804 94 E CB -0.072 29.628 29.700 -0.001 0.000 0.745 94 E HN 0.305 nan 8.360 nan 0.000 0.458 95 L N 0.853 122.046 121.223 -0.050 0.000 2.027 95 L HA -0.118 4.222 4.340 -0.000 0.000 0.206 95 L C 2.102 178.910 176.870 -0.102 0.000 1.074 95 L CA 1.573 56.358 54.840 -0.093 0.000 0.745 95 L CB -0.315 41.645 42.059 -0.166 0.000 0.898 95 L HN 0.218 nan 8.230 nan 0.000 0.433 96 I N -0.315 120.201 120.570 -0.090 0.000 2.179 96 I HA -0.294 3.876 4.170 -0.000 0.000 0.242 96 I C 2.428 178.512 176.117 -0.056 0.000 1.088 96 I CA 1.639 62.894 61.300 -0.075 0.000 1.357 96 I CB -0.419 37.543 38.000 -0.063 0.000 1.051 96 I HN 0.370 nan 8.210 nan 0.000 0.409 97 E N 0.375 120.546 120.200 -0.049 0.000 2.077 97 E HA -0.284 4.066 4.350 -0.000 0.000 0.193 97 E C 2.200 178.766 176.600 -0.057 0.000 0.989 97 E CA 1.413 57.786 56.400 -0.044 0.000 0.800 97 E CB -0.172 29.506 29.700 -0.036 0.000 0.746 97 E HN 0.474 nan 8.360 nan 0.000 0.452 98 M N 1.049 120.611 119.600 -0.065 0.000 2.086 98 M HA -0.169 4.311 4.480 -0.000 0.000 0.261 98 M C 2.451 178.678 176.300 -0.121 0.000 1.067 98 M CA 1.629 56.877 55.300 -0.087 0.000 1.116 98 M CB -0.003 32.552 32.600 -0.075 0.000 1.348 98 M HN 0.159 nan 8.290 nan 0.000 0.407 99 V N -1.847 118.017 119.914 -0.084 0.000 2.453 99 V HA -0.031 4.089 4.120 -0.000 0.000 0.247 99 V C 0.959 177.074 176.094 0.034 0.000 1.048 99 V CA 0.774 63.059 62.300 -0.026 0.000 1.049 99 V CB -1.088 30.776 31.823 0.068 0.000 0.672 99 V HN 0.423 nan 8.190 nan 0.000 0.457 103 K N 0.172 120.403 120.400 -0.281 0.000 2.057 103 K HA -0.012 4.307 4.320 -0.000 0.000 0.206 103 K C 1.051 177.312 176.600 -0.566 0.000 1.050 103 K CA 1.820 57.800 56.287 -0.511 0.000 0.935 103 K CB -0.046 31.937 32.500 -0.861 0.000 0.715 103 K HN 0.124 nan 8.250 nan 0.000 0.439 104 F N 1.254 121.119 119.950 -0.142 0.000 2.749 104 F HA 0.180 4.708 4.527 0.001 0.000 0.300 104 F C 0.208 175.967 175.800 -0.069 0.000 1.103 104 F CA -0.043 57.890 58.000 -0.112 0.000 1.342 104 F CB 0.307 39.222 39.000 -0.141 0.000 1.098 104 F HN 0.013 nan 8.300 nan 0.000 0.586 105 Q N 0.954 120.783 119.800 0.049 0.000 2.451 105 Q HA -0.233 4.107 4.340 -0.000 0.000 0.305 105 Q C -0.469 175.559 176.000 0.046 0.000 1.345 105 Q CA 0.950 56.770 55.803 0.028 0.000 0.854 105 Q CB -1.723 27.024 28.738 0.015 0.000 1.162 105 Q HN 0.500 nan 8.270 nan 0.000 0.440 106 K N -0.347 120.088 120.400 0.058 0.000 2.469 106 K HA 0.632 4.952 4.320 -0.000 0.000 0.268 106 K C 0.177 176.787 176.600 0.016 0.000 1.027 106 K CA -1.000 55.308 56.287 0.035 0.000 0.893 106 K CB 2.016 34.535 32.500 0.033 0.000 1.460 106 K HN 0.233 nan 8.250 nan 0.000 0.449 110 T N -0.497 114.010 114.554 -0.077 0.000 3.042 110 T HA 0.293 4.642 4.350 -0.000 0.000 0.245 110 T C 0.232 174.904 174.700 -0.048 0.000 1.029 110 T CA 0.834 62.906 62.100 -0.047 0.000 1.120 110 T CB 0.421 69.279 68.868 -0.017 0.000 0.917 110 T HN 0.592 nan 8.240 nan 0.000 0.467 111 D N -0.402 119.936 120.400 -0.104 0.000 2.581 111 D HA 0.702 5.342 4.640 -0.000 0.000 0.232 111 D C -1.639 174.618 176.300 -0.070 0.000 1.143 111 D CA -0.551 53.419 54.000 -0.049 0.000 0.881 111 D CB 2.768 43.589 40.800 0.034 0.000 1.500 111 D HN 0.091 nan 8.370 nan 0.000 0.458 112 V N 1.270 121.200 119.914 0.026 0.000 2.808 112 V HA 0.421 4.541 4.120 -0.000 0.000 0.308 112 V C -0.768 175.393 176.094 0.111 0.000 1.099 112 V CA -0.688 61.622 62.300 0.018 0.000 0.920 112 V CB 1.906 33.714 31.823 -0.025 0.000 1.014 112 V HN 0.478 nan 8.190 nan 0.000 0.425 113 I N 5.277 125.899 120.570 0.087 0.000 2.312 113 I HA 0.393 4.563 4.170 -0.000 0.000 0.290 113 I C -0.571 175.579 176.117 0.056 0.000 1.008 113 I CA -0.504 60.864 61.300 0.114 0.000 1.226 113 I CB 1.339 39.398 38.000 0.099 0.000 1.371 113 I HN 0.342 nan 8.210 nan 0.000 0.468 114 I N 6.272 126.868 120.570 0.044 0.000 2.301 114 I HA 0.062 4.232 4.170 -0.000 0.000 0.292 114 I C 1.631 177.759 176.117 0.019 0.000 1.046 114 I CA 0.039 61.334 61.300 -0.008 0.000 1.282 114 I CB 0.979 38.952 38.000 -0.045 0.000 1.409 114 I HN 0.658 nan 8.210 nan 0.000 0.484 115 T N 2.866 117.443 114.554 0.038 0.000 2.985 115 T HA -0.006 4.343 4.350 -0.000 0.000 0.266 115 T C 0.605 175.410 174.700 0.175 0.000 1.076 115 T CA 0.920 63.083 62.100 0.105 0.000 1.135 115 T CB -0.064 68.878 68.868 0.124 0.000 0.890 115 T HN 0.735 nan 8.240 nan 0.000 0.480 116 H N -1.734 117.294 119.070 -0.070 0.000 2.950 116 H HA 0.562 5.118 4.556 -0.000 0.000 0.307 116 H C -0.977 174.279 175.328 -0.120 0.000 1.403 116 H CA -0.630 55.356 56.048 -0.102 0.000 1.145 116 H CB 1.102 30.792 29.762 -0.121 0.000 1.844 116 H HN 0.058 nan 8.280 nan 0.000 0.515 117 A N 1.620 124.337 122.820 -0.170 0.000 2.840 117 A HA 0.182 4.502 4.320 -0.000 0.000 0.269 117 A C -0.289 177.230 177.584 -0.108 0.000 1.439 117 A CA -0.101 51.835 52.037 -0.169 0.000 1.083 117 A CB -1.459 17.523 19.000 -0.030 0.000 1.019 117 A HN 0.614 nan 8.150 nan 0.000 0.607 118 H N -1.866 116.984 119.070 -0.367 0.000 2.616 118 H HA 0.470 5.026 4.556 -0.000 0.000 0.353 118 H C 1.452 176.607 175.328 -0.289 0.000 1.170 118 H CA -0.552 55.386 56.048 -0.184 0.000 1.212 118 H CB 1.901 31.632 29.762 -0.052 0.000 1.653 118 H HN 0.303 nan 8.280 nan 0.000 0.537 119 A N 1.330 124.183 122.820 0.056 0.000 1.948 119 A HA -0.244 4.076 4.320 -0.000 0.000 0.220 119 A C 1.791 179.246 177.584 -0.215 0.000 1.177 119 A CA 2.091 54.132 52.037 0.007 0.000 0.636 119 A CB -0.497 18.691 19.000 0.313 0.000 0.815 119 A HN 0.905 nan 8.150 nan 0.000 0.449 120 D N -1.227 118.889 120.400 -0.474 0.000 2.378 120 D HA -0.062 4.578 4.640 -0.000 0.000 0.222 120 D C 1.428 177.377 176.300 -0.586 0.000 0.980 120 D CA 1.238 54.610 54.000 -1.047 0.000 0.907 120 D CB -0.616 39.348 40.800 -1.393 0.000 0.899 120 D HN 0.421 nan 8.370 nan 0.000 0.527 121 C N -0.514 118.525 119.300 -0.435 0.000 2.553 121 C HA 0.383 4.843 4.460 -0.000 0.000 0.447 121 C C 2.121 176.930 174.990 -0.301 0.000 1.351 121 C CA -0.430 58.380 59.018 -0.346 0.000 2.354 121 C CB 0.057 27.534 27.740 -0.438 0.000 2.905 121 C HN 0.304 nan 8.230 nan 0.000 0.554 122 I N 1.303 121.638 120.570 -0.393 0.000 4.018 122 I HA 0.198 4.368 4.170 -0.000 0.000 0.337 122 I C 2.038 177.862 176.117 -0.488 0.000 1.327 122 I CA 0.575 61.623 61.300 -0.419 0.000 1.100 122 I CB -0.137 37.558 38.000 -0.507 0.000 1.025 122 I HN 0.368 nan 8.210 nan 0.000 0.396 123 G N 0.812 109.382 108.800 -0.384 0.000 2.507 123 G HA2 -0.275 3.684 3.960 -0.000 0.000 0.221 123 G HA3 -0.275 3.684 3.960 -0.000 0.000 0.221 123 G C 1.289 176.171 174.900 -0.031 0.000 1.119 123 G CA 0.824 45.828 45.100 -0.161 0.000 0.751 123 G HN 0.525 nan 8.290 nan 0.000 0.574 124 G N -0.254 108.509 108.800 -0.061 0.000 3.959 124 G HA2 0.335 4.295 3.960 -0.000 0.000 0.298 124 G HA3 0.335 4.295 3.960 -0.000 0.000 0.298 124 G C 1.038 175.920 174.900 -0.029 0.000 1.211 124 G CA -0.052 45.038 45.100 -0.016 0.000 1.001 124 G HN 0.285 nan 8.290 nan 0.000 0.561 125 I N 0.277 120.824 120.570 -0.039 0.000 2.286 125 I HA -0.039 4.131 4.170 -0.000 0.000 0.248 125 I C 2.436 178.552 176.117 -0.001 0.000 1.115 125 I CA 1.564 62.845 61.300 -0.031 0.000 1.392 125 I CB 0.109 38.090 38.000 -0.030 0.000 1.065 125 I HN 0.209 nan 8.210 nan 0.000 0.418 126 K N -0.520 119.897 120.400 0.027 0.000 2.097 126 K HA -0.158 4.162 4.320 -0.000 0.000 0.206 126 K C 1.922 178.527 176.600 0.008 0.000 1.049 126 K CA 1.891 58.194 56.287 0.025 0.000 0.933 126 K CB -0.199 32.326 32.500 0.042 0.000 0.717 126 K HN 0.359 nan 8.250 nan 0.000 0.442 127 T N 1.682 116.239 114.554 0.005 0.000 2.821 127 T HA -0.074 4.276 4.350 -0.000 0.000 0.267 127 T C 1.709 176.398 174.700 -0.018 0.000 1.046 127 T CA 1.222 63.319 62.100 -0.005 0.000 1.139 127 T CB -0.081 68.783 68.868 -0.007 0.000 0.871 127 T HN 0.154 nan 8.240 nan 0.000 0.454 128 L N 0.542 121.749 121.223 -0.026 0.000 2.027 128 L HA -0.071 4.269 4.340 -0.000 0.000 0.206 128 L C 2.601 179.451 176.870 -0.034 0.000 1.074 128 L CA 1.396 56.213 54.840 -0.038 0.000 0.745 128 L CB -0.558 41.471 42.059 -0.050 0.000 0.898 128 L HN 0.202 nan 8.230 nan 0.000 0.433 129 K N 0.515 120.898 120.400 -0.027 0.000 2.147 129 K HA -0.194 4.126 4.320 -0.000 0.000 0.205 129 K C 1.850 178.439 176.600 -0.018 0.000 1.049 129 K CA 1.620 57.893 56.287 -0.024 0.000 0.936 129 K CB -0.155 32.335 32.500 -0.017 0.000 0.722 129 K HN 0.532 nan 8.250 nan 0.000 0.446 130 E N 1.109 121.301 120.200 -0.013 0.000 2.435 130 E HA -0.036 4.314 4.350 -0.000 0.000 0.195 130 E C 0.552 177.144 176.600 -0.013 0.000 1.029 130 E CA 0.132 56.526 56.400 -0.010 0.000 0.865 130 E CB 0.218 29.915 29.700 -0.005 0.000 0.833 130 E HN 0.162 nan 8.360 nan 0.000 0.510 134 I N 1.851 122.397 120.570 -0.040 0.000 2.342 134 I HA 0.265 4.435 4.170 -0.000 0.000 0.291 134 I C 0.118 176.188 176.117 -0.079 0.000 1.010 134 I CA -0.513 60.755 61.300 -0.053 0.000 1.308 134 I CB 1.353 39.320 38.000 -0.055 0.000 1.400 134 I HN -0.083 nan 8.210 nan 0.000 0.488 135 K N 5.839 126.175 120.400 -0.106 0.000 2.339 135 K HA 0.483 4.803 4.320 -0.000 0.000 0.286 135 K C -0.126 176.302 176.600 -0.287 0.000 1.050 135 K CA -0.375 55.787 56.287 -0.209 0.000 0.956 135 K CB 0.979 33.322 32.500 -0.263 0.000 0.990 135 K HN 0.680 nan 8.250 nan 0.000 0.475 136 A N 4.940 127.614 122.820 -0.243 0.000 2.621 136 A HA 0.161 4.481 4.320 -0.000 0.000 0.329 136 A C -0.559 176.916 177.584 -0.182 0.000 1.458 136 A CA -0.760 51.176 52.037 -0.169 0.000 1.052 136 A CB -0.100 18.842 19.000 -0.097 0.000 1.142 136 A HN 0.652 nan 8.150 nan 0.000 0.523 137 H N 1.569 120.647 119.070 0.012 0.000 2.732 137 H HA 0.463 5.019 4.556 -0.000 0.000 0.351 137 H C 0.561 175.896 175.328 0.011 0.000 1.090 137 H CA 1.208 57.273 56.048 0.028 0.000 1.431 137 H CB 1.261 31.063 29.762 0.066 0.000 1.447 137 H HN 0.833 nan 8.280 nan 0.000 0.582 138 S N 0.823 116.596 115.700 0.122 0.000 2.611 138 S HA 0.217 4.687 4.470 -0.000 0.000 0.270 138 S C -0.237 174.379 174.600 0.027 0.000 1.131 138 S CA -0.731 57.500 58.200 0.053 0.000 0.826 138 S CB 1.002 64.206 63.200 0.007 0.000 1.095 138 S HN 0.700 nan 8.310 nan 0.000 0.461 139 T N -0.520 114.024 114.554 -0.017 0.000 2.788 139 T HA 0.662 5.012 4.350 -0.000 0.000 0.287 139 T C 1.686 176.347 174.700 -0.065 0.000 1.007 139 T CA -0.187 61.876 62.100 -0.061 0.000 1.005 139 T CB 0.514 69.290 68.868 -0.154 0.000 1.012 139 T HN 1.556 nan 8.240 nan 0.000 0.530 140 A N 0.571 123.346 122.820 -0.075 0.000 1.930 140 A HA 0.042 4.361 4.320 -0.000 0.000 0.217 140 A C 2.131 179.669 177.584 -0.077 0.000 1.175 140 A CA 1.310 53.310 52.037 -0.061 0.000 0.627 140 A CB -0.963 18.004 19.000 -0.056 0.000 0.815 140 A HN 0.800 nan 8.150 nan 0.000 0.443 141 L N -0.299 120.849 121.223 -0.125 0.000 2.017 141 L HA -0.103 4.237 4.340 -0.000 0.000 0.208 141 L C 2.443 179.256 176.870 -0.094 0.000 1.073 141 L CA 2.769 57.531 54.840 -0.131 0.000 0.745 141 L CB -1.081 40.843 42.059 -0.224 0.000 0.894 141 L HN 0.342 nan 8.230 nan 0.000 0.432 142 T N -0.116 114.380 114.554 -0.097 0.000 2.759 142 T HA -0.165 4.184 4.350 -0.000 0.000 0.269 142 T C 1.887 176.565 174.700 -0.035 0.000 1.042 142 T CA 1.291 63.354 62.100 -0.061 0.000 1.140 142 T CB -0.482 68.354 68.868 -0.053 0.000 0.864 142 T HN 0.536 nan 8.240 nan 0.000 0.455 143 A N 2.024 124.824 122.820 -0.033 0.000 1.933 143 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 143 A C 2.183 179.766 177.584 -0.003 0.000 1.175 143 A CA 1.802 53.830 52.037 -0.015 0.000 0.628 143 A CB -0.494 18.496 19.000 -0.017 0.000 0.814 143 A HN 0.777 nan 8.150 nan 0.000 0.444 144 E N -0.296 119.897 120.200 -0.012 0.000 2.285 144 E HA 0.011 4.361 4.350 -0.000 0.000 0.194 144 E C 1.663 178.270 176.600 0.011 0.000 0.997 144 E CA 0.619 57.017 56.400 -0.003 0.000 0.845 144 E CB -0.292 29.400 29.700 -0.014 0.000 0.782 144 E HN 0.566 nan 8.360 nan 0.000 0.491 145 L N 0.502 121.731 121.223 0.010 0.000 2.270 145 L HA 0.123 4.463 4.340 -0.000 0.000 0.210 145 L C 2.567 179.482 176.870 0.075 0.000 1.104 145 L CA 0.613 55.472 54.840 0.032 0.000 0.804 145 L CB -0.195 41.873 42.059 0.014 0.000 0.937 145 L HN 0.263 nan 8.230 nan 0.000 0.450 146 A N 0.472 123.337 122.820 0.075 0.000 1.897 146 A HA -0.214 4.106 4.320 -0.000 0.000 0.215 146 A C 2.374 180.058 177.584 0.166 0.000 1.181 146 A CA 1.636 53.766 52.037 0.154 0.000 0.620 146 A CB -0.311 18.739 19.000 0.084 0.000 0.821 146 A HN 0.293 nan 8.150 nan 0.000 0.443 147 K N 0.198 120.650 120.400 0.086 0.000 2.057 147 K HA -0.175 4.145 4.320 -0.000 0.000 0.207 147 K C 2.059 178.682 176.600 0.037 0.000 1.049 147 K CA 1.780 58.100 56.287 0.056 0.000 0.931 147 K CB -0.215 32.304 32.500 0.031 0.000 0.714 147 K HN 0.394 nan 8.250 nan 0.000 0.440 148 K N 0.177 120.601 120.400 0.040 0.000 2.360 148 K HA -0.095 4.225 4.320 -0.000 0.000 0.201 148 K C 0.309 176.923 176.600 0.023 0.000 1.046 148 K CA 1.278 57.582 56.287 0.028 0.000 0.945 148 K CB 0.089 32.609 32.500 0.034 0.000 0.750 148 K HN 0.161 nan 8.250 nan 0.000 0.464 149 N N 0.254 118.978 118.700 0.041 0.000 2.238 149 N HA 0.152 4.892 4.740 -0.000 0.000 0.222 149 N C -0.303 175.067 175.510 -0.233 0.000 1.133 149 N CA 0.659 53.704 53.050 -0.008 0.000 0.854 149 N CB 1.273 39.858 38.487 0.163 0.000 1.041 149 N HN 0.376 nan 8.380 nan 0.000 0.510 168 E N 1.129 121.438 120.200 0.181 0.000 2.392 168 E HA 0.186 4.536 4.350 -0.000 0.000 0.259 168 E C -0.857 175.787 176.600 0.073 0.000 1.108 168 E CA -0.583 55.869 56.400 0.088 0.000 0.916 168 E CB 0.709 30.444 29.700 0.059 0.000 0.989 168 E HN 0.404 nan 8.360 nan 0.000 0.432 169 E N 2.932 123.155 120.200 0.038 0.000 2.289 169 E HA 0.125 4.475 4.350 -0.000 0.000 0.278 169 E C -1.960 174.638 176.600 -0.003 0.000 1.032 169 E CA -1.635 54.776 56.400 0.020 0.000 0.854 169 E CB 0.753 30.460 29.700 0.012 0.000 1.046 169 E HN 0.285 nan 8.360 nan 0.000 0.409 170 P HA 0.061 nan 4.420 nan 0.000 0.279 170 P C 0.731 178.013 177.300 -0.030 0.000 1.282 170 P CA -0.282 62.797 63.100 -0.034 0.000 0.788 170 P CB 0.951 32.629 31.700 -0.037 0.000 1.139 171 L N -0.966 120.231 121.223 -0.044 0.000 2.083 171 L HA -0.055 4.285 4.340 -0.000 0.000 0.209 171 L C 1.779 178.647 176.870 -0.003 0.000 1.083 171 L CA 1.644 56.467 54.840 -0.029 0.000 0.752 171 L CB -1.352 40.677 42.059 -0.050 0.000 0.899 171 L HN 0.749 nan 8.230 nan 0.000 0.433 172 G N 0.338 109.141 108.800 0.004 0.000 2.198 172 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.260 172 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.260 172 G C 0.502 175.411 174.900 0.014 0.000 1.025 172 G CA 0.622 45.722 45.100 0.000 0.000 0.769 172 G HN 0.589 nan 8.290 nan 0.000 0.507 173 D N -0.527 119.903 120.400 0.049 0.000 2.271 173 D HA 0.026 4.666 4.640 -0.000 0.000 0.206 173 D C 1.537 177.874 176.300 0.062 0.000 0.967 173 D CA -0.022 54.018 54.000 0.067 0.000 0.867 173 D CB -0.200 40.673 40.800 0.121 0.000 0.960 173 D HN 0.512 nan 8.370 nan 0.000 0.509 174 L N 1.566 122.830 121.223 0.068 0.000 2.499 174 L HA 0.054 4.394 4.340 -0.000 0.000 0.273 174 L C 0.953 177.838 176.870 0.025 0.000 1.195 174 L CA -0.030 54.842 54.840 0.053 0.000 0.882 174 L CB 0.414 42.511 42.059 0.063 0.000 1.133 174 L HN -0.040 nan 8.230 nan 0.000 0.483 175 Q N 1.353 121.175 119.800 0.036 0.000 2.199 175 Q HA 0.265 4.605 4.340 -0.000 0.000 0.205 175 Q C 1.238 177.274 176.000 0.060 0.000 1.001 175 Q CA -0.487 55.333 55.803 0.029 0.000 1.019 175 Q CB 0.511 29.270 28.738 0.035 0.000 1.132 175 Q HN 0.580 nan 8.270 nan 0.000 0.530 176 T N -0.299 114.301 114.554 0.077 0.000 2.759 176 T HA -0.037 4.313 4.350 -0.000 0.000 0.269 176 T C 0.612 175.456 174.700 0.241 0.000 1.042 176 T CA 0.998 63.188 62.100 0.151 0.000 1.140 176 T CB 0.088 69.054 68.868 0.163 0.000 0.864 176 T HN 0.225 nan 8.240 nan 0.000 0.455 177 V N 1.729 121.761 119.914 0.197 0.000 2.482 177 V HA 0.421 4.541 4.120 -0.000 0.000 0.295 177 V C -0.563 175.607 176.094 0.127 0.000 1.026 177 V CA -0.718 61.708 62.300 0.209 0.000 0.856 177 V CB 1.893 33.806 31.823 0.150 0.000 1.001 177 V HN 0.146 nan 8.190 nan 0.000 0.424 178 T N 4.162 118.793 114.554 0.127 0.000 2.881 178 T HA 0.473 4.823 4.350 -0.000 0.000 0.290 178 T C -0.534 174.205 174.700 0.064 0.000 1.000 178 T CA -0.616 61.528 62.100 0.073 0.000 0.978 178 T CB 1.276 70.178 68.868 0.057 0.000 0.997 178 T HN 0.630 nan 8.240 nan 0.000 0.443 179 N N 2.285 120.999 118.700 0.024 0.000 2.417 179 N HA 0.644 5.384 4.740 -0.000 0.000 0.274 179 N C -1.124 174.336 175.510 -0.083 0.000 0.987 179 N CA -0.558 52.494 53.050 0.003 0.000 0.912 179 N CB 1.273 39.767 38.487 0.013 0.000 1.177 179 N HN 0.411 nan 8.380 nan 0.000 0.490 180 L N 1.347 122.484 121.223 -0.143 0.000 2.342 180 L HA 0.574 4.914 4.340 -0.000 0.000 0.271 180 L C -0.197 176.382 176.870 -0.486 0.000 1.008 180 L CA -0.851 53.759 54.840 -0.383 0.000 0.818 180 L CB 1.969 43.744 42.059 -0.474 0.000 1.296 180 L HN 0.374 nan 8.230 nan 0.000 0.427 181 K N 2.222 122.234 120.400 -0.648 0.000 2.545 181 K HA 0.521 4.841 4.320 -0.000 0.000 0.252 181 K C -1.784 174.479 176.600 -0.562 0.000 0.948 181 K CA -0.426 55.593 56.287 -0.446 0.000 0.827 181 K CB 1.067 33.444 32.500 -0.207 0.000 1.128 181 K HN 0.311 nan 8.250 nan 0.000 0.429 182 F N 3.911 123.857 119.950 -0.006 0.000 2.325 182 F HA 0.387 4.914 4.527 0.000 0.000 0.369 182 F C 1.157 176.956 175.800 -0.002 0.000 1.095 182 F CA 0.206 58.204 58.000 -0.003 0.000 1.082 182 F CB 1.316 40.312 39.000 -0.006 0.000 1.289 182 F HN 0.932 nan 8.300 nan 0.000 0.462 183 G N 3.363 112.232 108.800 0.115 0.000 2.557 183 G HA2 -0.446 3.514 3.960 -0.000 0.000 0.292 183 G HA3 -0.446 3.514 3.960 -0.000 0.000 0.292 183 G C 0.759 175.685 174.900 0.044 0.000 1.162 183 G CA 0.724 45.868 45.100 0.073 0.000 0.964 183 G HN 0.638 nan 8.290 nan 0.000 0.541 184 N N -0.014 118.716 118.700 0.050 0.000 2.236 184 N HA 0.354 5.094 4.740 -0.000 0.000 0.196 184 N C 0.762 176.298 175.510 0.042 0.000 1.114 184 N CA 0.565 53.632 53.050 0.029 0.000 0.859 184 N CB 0.066 38.566 38.487 0.021 0.000 0.982 184 N HN 0.557 nan 8.380 nan 0.000 0.493 185 M N 1.495 121.147 119.600 0.087 0.000 2.105 185 M HA 0.261 4.741 4.480 -0.000 0.000 0.350 185 M C -0.931 175.432 176.300 0.105 0.000 1.308 185 M CA -0.158 55.219 55.300 0.128 0.000 1.108 185 M CB 0.374 33.082 32.600 0.180 0.000 1.622 185 M HN -0.143 nan 8.290 nan 0.000 0.468 186 K N 4.019 124.456 120.400 0.061 0.000 2.201 186 K HA 0.655 4.975 4.320 -0.000 0.000 0.278 186 K C -1.255 175.381 176.600 0.059 0.000 1.027 186 K CA -0.719 55.581 56.287 0.022 0.000 0.909 186 K CB 1.369 33.862 32.500 -0.011 0.000 1.062 186 K HN 0.521 nan 8.250 nan 0.000 0.465 187 V N 2.134 122.085 119.914 0.062 0.000 2.760 187 V HA 0.292 4.412 4.120 -0.000 0.000 0.309 187 V C -0.733 175.427 176.094 0.110 0.000 1.077 187 V CA -0.863 61.504 62.300 0.111 0.000 0.910 187 V CB 1.839 33.796 31.823 0.223 0.000 1.008 187 V HN 0.814 nan 8.190 nan 0.000 0.424 188 E N 2.431 122.736 120.200 0.175 0.000 2.234 188 E HA 0.643 4.992 4.350 -0.000 0.000 0.266 188 E C -0.785 175.964 176.600 0.248 0.000 0.877 188 E CA -0.480 56.052 56.400 0.220 0.000 0.758 188 E CB 2.094 31.990 29.700 0.327 0.000 1.170 188 E HN 0.848 nan 8.360 nan 0.000 0.415 189 T N 1.326 116.011 114.554 0.219 0.000 2.824 189 T HA 0.594 4.944 4.350 -0.000 0.000 0.280 189 T C -0.769 174.135 174.700 0.340 0.000 0.995 189 T CA -0.712 61.531 62.100 0.238 0.000 1.009 189 T CB 0.823 69.788 68.868 0.161 0.000 0.955 189 T HN 0.329 nan 8.240 nan 0.000 0.452 190 F N 3.524 123.571 119.950 0.163 0.000 2.561 190 F HA 0.549 5.075 4.527 -0.000 0.000 0.313 190 F C -1.821 174.070 175.800 0.152 0.000 1.126 190 F CA -2.208 55.883 58.000 0.151 0.000 0.918 190 F CB 1.734 40.840 39.000 0.178 0.000 1.199 190 F HN 0.769 nan 8.300 nan 0.000 0.444 191 Y N 9.451 129.423 120.300 -0.547 0.000 2.518 191 Y HA 0.459 5.008 4.550 -0.000 0.000 0.344 191 Y C -1.921 173.338 175.900 -1.069 0.000 0.982 191 Y CA -2.936 54.815 58.100 -0.581 0.000 1.234 191 Y CB 0.999 39.282 38.460 -0.296 0.000 1.114 191 Y HN 0.448 nan 8.280 nan 0.000 0.515 192 P HA 0.238 nan 4.420 nan 0.000 0.245 192 P C 0.252 177.015 177.300 -0.894 0.000 1.206 192 P CA 1.259 63.684 63.100 -1.125 0.000 0.781 192 P CB 0.656 32.009 31.700 -0.578 0.000 0.994 193 G N 0.108 108.042 108.800 -1.444 0.000 2.353 193 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.615 193 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.615 193 G C -1.423 173.080 174.900 -0.661 0.000 1.280 193 G CA -1.003 43.502 45.100 -0.992 0.000 1.000 193 G HN 0.094 nan 8.290 nan 0.000 0.516 194 K N 0.019 120.202 120.400 -0.362 0.000 2.295 194 K HA 0.579 4.899 4.320 -0.000 0.000 0.270 194 K C 0.991 177.442 176.600 -0.248 0.000 1.011 194 K CA 0.418 56.516 56.287 -0.316 0.000 0.953 194 K CB 1.372 33.534 32.500 -0.564 0.000 0.956 194 K HN 1.164 nan 8.250 nan 0.000 0.477 195 G N 0.198 108.814 108.800 -0.307 0.000 3.507 195 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.162 195 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.162 195 G C 0.518 174.879 174.900 -0.899 0.000 1.230 195 G CA -0.120 44.617 45.100 -0.606 0.000 1.412 195 G HN 0.720 nan 8.290 nan 0.000 0.723 196 H N 1.338 119.434 119.070 -1.624 0.000 2.352 196 H HA 0.097 4.653 4.556 -0.000 0.000 0.299 196 H C 1.295 176.369 175.328 -0.423 0.000 1.097 196 H CA 2.704 58.020 56.048 -1.220 0.000 1.311 196 H CB -0.138 29.094 29.762 -0.883 0.000 1.377 196 H HN 0.611 nan 8.280 nan 0.000 0.504 197 T N -3.662 110.607 114.554 -0.474 0.000 2.838 197 T HA 0.180 4.529 4.350 -0.000 0.000 0.292 197 T C 0.911 175.550 174.700 -0.101 0.000 1.113 197 T CA -0.377 61.565 62.100 -0.263 0.000 1.008 197 T CB 1.660 70.333 68.868 -0.325 0.000 1.259 197 T HN 0.313 nan 8.240 nan 0.000 0.520 198 E N 0.172 120.371 120.200 -0.001 0.000 2.152 198 E HA -0.154 4.196 4.350 -0.000 0.000 0.192 198 E C 0.992 177.553 176.600 -0.066 0.000 0.983 198 E CA 1.598 57.908 56.400 -0.149 0.000 0.818 198 E CB -0.008 29.648 29.700 -0.074 0.000 0.758 198 E HN 0.741 nan 8.360 nan 0.000 0.467 199 D N 0.197 120.569 120.400 -0.047 0.000 2.369 199 D HA -0.095 4.545 4.640 -0.000 0.000 0.211 199 D C -0.033 176.301 176.300 0.057 0.000 1.077 199 D CA -0.346 53.624 54.000 -0.050 0.000 0.842 199 D CB -0.884 39.855 40.800 -0.101 0.000 0.947 199 D HN 0.256 nan 8.370 nan 0.000 0.509 200 N N 1.631 120.346 118.700 0.024 0.000 2.356 200 N HA 0.037 4.777 4.740 -0.000 0.000 0.252 200 N C 0.457 176.005 175.510 0.064 0.000 1.241 200 N CA -0.026 53.011 53.050 -0.022 0.000 0.861 200 N CB 0.738 39.097 38.487 -0.213 0.000 1.075 200 N HN 0.316 nan 8.380 nan 0.000 0.461 201 I N -1.915 118.689 120.570 0.057 0.000 3.002 201 I HA 0.687 4.857 4.170 -0.000 0.000 0.310 201 I C -0.353 175.796 176.117 0.053 0.000 1.087 201 I CA -1.389 59.953 61.300 0.070 0.000 1.017 201 I CB 1.963 40.031 38.000 0.113 0.000 1.226 201 I HN 0.409 nan 8.210 nan 0.000 0.443 202 V N 1.528 121.502 119.914 0.100 0.000 2.919 202 V HA 0.787 4.907 4.120 -0.000 0.000 0.316 202 V C -0.481 175.726 176.094 0.189 0.000 1.077 202 V CA -0.720 61.663 62.300 0.139 0.000 0.977 202 V CB 1.599 33.539 31.823 0.194 0.000 1.039 202 V HN 0.644 nan 8.190 nan 0.000 0.441 203 V N 2.695 122.703 119.914 0.156 0.000 2.555 203 V HA 0.502 4.622 4.120 -0.000 0.000 0.302 203 V C -0.836 175.373 176.094 0.192 0.000 1.038 203 V CA -0.357 62.043 62.300 0.167 0.000 0.887 203 V CB 1.851 33.738 31.823 0.106 0.000 0.991 203 V HN 1.059 nan 8.190 nan 0.000 0.434 204 W N 6.332 127.594 121.300 -0.064 0.000 2.656 204 W HA 0.718 5.378 4.660 -0.000 0.000 0.327 204 W C -1.909 174.572 176.519 -0.063 0.000 1.041 204 W CA -0.654 56.579 57.345 -0.186 0.000 1.229 204 W CB 1.668 30.867 29.460 -0.435 0.000 1.397 204 W HN 0.463 nan 8.180 nan 0.000 0.479 210 Q N -0.295 119.309 119.800 -0.326 0.000 2.378 210 Q HA 0.098 4.438 4.340 -0.000 0.000 0.205 210 Q C 0.068 175.679 176.000 -0.650 0.000 0.954 210 Q CA 0.969 56.493 55.803 -0.464 0.000 0.901 210 Q CB 0.023 28.418 28.738 -0.571 0.000 0.981 210 Q HN 0.487 nan 8.270 nan 0.000 0.483 216 I N 1.043 121.268 120.570 -0.575 0.000 2.336 216 I HA 0.393 4.563 4.170 -0.000 0.000 0.292 216 I C -0.503 175.518 176.117 -0.161 0.000 0.991 216 I CA -0.946 60.207 61.300 -0.245 0.000 1.227 216 I CB 1.490 39.377 38.000 -0.188 0.000 1.366 216 I HN -0.036 nan 8.210 nan 0.000 0.466 217 L N 8.098 129.373 121.223 0.085 0.000 2.322 217 L HA 0.499 4.839 4.340 -0.000 0.000 0.281 217 L C -0.702 176.219 176.870 0.086 0.000 1.014 217 L CA -0.377 54.580 54.840 0.194 0.000 0.815 217 L CB 1.729 43.945 42.059 0.261 0.000 1.247 217 L HN 0.291 nan 8.230 nan 0.000 0.421 218 V N 5.946 125.903 119.914 0.072 0.000 2.304 218 V HA 0.340 4.460 4.120 -0.000 0.000 0.269 218 V C 1.185 177.310 176.094 0.051 0.000 1.036 218 V CA 0.201 62.521 62.300 0.033 0.000 0.840 218 V CB 0.569 32.400 31.823 0.014 0.000 1.036 218 V HN 0.985 nan 8.190 nan 0.000 0.466 219 G N 3.096 111.923 108.800 0.045 0.000 2.623 219 G HA2 0.388 4.347 3.960 -0.000 0.000 0.214 219 G HA3 0.388 4.347 3.960 -0.000 0.000 0.214 219 G C 0.898 175.801 174.900 0.004 0.000 1.138 219 G CA 0.559 45.690 45.100 0.052 0.000 0.794 219 G HN 1.266 nan 8.290 nan 0.000 0.535 223 V N 2.430 122.460 119.914 0.194 0.000 2.409 223 V HA 0.544 4.664 4.120 -0.000 0.000 0.291 223 V C -0.266 175.913 176.094 0.142 0.000 1.020 223 V CA -0.799 61.605 62.300 0.173 0.000 0.848 223 V CB 1.612 33.506 31.823 0.118 0.000 0.990 223 V HN -0.032 nan 8.190 nan 0.000 0.430 224 K N 2.371 122.856 120.400 0.141 0.000 2.098 224 K HA 0.542 4.861 4.320 -0.000 0.000 0.261 224 K C 0.464 177.178 176.600 0.191 0.000 0.987 224 K CA -0.300 56.074 56.287 0.145 0.000 0.916 224 K CB 1.754 34.303 32.500 0.081 0.000 1.039 224 K HN 0.807 nan 8.250 nan 0.000 0.455 225 S N -0.555 115.251 115.700 0.178 0.000 2.624 225 S HA 0.013 4.483 4.470 -0.000 0.000 0.263 225 S C 1.389 176.069 174.600 0.133 0.000 1.287 225 S CA -0.085 58.200 58.200 0.142 0.000 0.990 225 S CB 0.895 64.159 63.200 0.107 0.000 0.950 225 S HN 0.594 nan 8.310 nan 0.000 0.561 226 T N 0.596 115.151 114.554 0.002 0.000 2.759 226 T HA -0.134 4.216 4.350 -0.000 0.000 0.269 226 T C 1.707 176.282 174.700 -0.208 0.000 1.042 226 T CA 2.022 64.010 62.100 -0.186 0.000 1.140 226 T CB -0.984 67.811 68.868 -0.122 0.000 0.864 226 T HN 0.881 nan 8.240 nan 0.000 0.455 227 S N -0.186 115.488 115.700 -0.044 0.000 2.556 227 S HA 0.600 5.070 4.470 -0.000 0.000 0.216 227 S C 0.691 175.330 174.600 0.065 0.000 0.970 227 S CA -0.010 58.185 58.200 -0.009 0.000 0.912 227 S CB 0.090 63.292 63.200 0.003 0.000 0.790 227 S HN 0.547 nan 8.310 nan 0.000 0.504 228 A N 1.626 124.529 122.820 0.138 0.000 2.409 228 A HA 0.548 4.867 4.320 -0.000 0.000 0.262 228 A C 0.717 178.422 177.584 0.202 0.000 1.113 228 A CA -0.494 51.640 52.037 0.162 0.000 0.790 228 A CB 0.362 19.463 19.000 0.169 0.000 1.046 228 A HN 0.505 nan 8.150 nan 0.000 0.496 229 K N 0.830 121.293 120.400 0.106 0.000 2.438 229 K HA 0.133 4.453 4.320 -0.000 0.000 0.206 229 K C -0.530 176.081 176.600 0.019 0.000 1.081 229 K CA -0.128 56.200 56.287 0.068 0.000 1.053 229 K CB 0.725 33.259 32.500 0.058 0.000 0.908 229 K HN 0.727 nan 8.250 nan 0.000 0.556 230 D N 0.693 121.110 120.400 0.030 0.000 2.362 230 D HA 0.206 4.846 4.640 -0.000 0.000 0.247 230 D C 0.612 176.930 176.300 0.031 0.000 1.050 230 D CA -0.404 53.610 54.000 0.024 0.000 0.839 230 D CB 1.886 42.712 40.800 0.042 0.000 1.283 230 D HN -0.084 nan 8.370 nan 0.000 0.477 231 L N 2.528 123.762 121.223 0.018 0.000 2.478 231 L HA 0.184 4.524 4.340 -0.000 0.000 0.223 231 L C 1.574 178.582 176.870 0.229 0.000 1.140 231 L CA 0.700 55.571 54.840 0.051 0.000 0.842 231 L CB -0.549 41.479 42.059 -0.053 0.000 0.953 231 L HN 0.736 nan 8.230 nan 0.000 0.452 232 G N 0.335 109.246 108.800 0.185 0.000 2.508 232 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.220 232 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.220 232 G C -0.264 174.782 174.900 0.243 0.000 1.287 232 G CA -0.298 44.938 45.100 0.228 0.000 0.916 232 G HN 0.212 nan 8.290 nan 0.000 0.574 233 N N 0.812 119.681 118.700 0.282 0.000 2.431 233 N HA 0.261 5.000 4.740 -0.000 0.000 0.265 233 N C 1.312 176.953 175.510 0.218 0.000 1.184 233 N CA 0.693 53.868 53.050 0.208 0.000 0.943 233 N CB 1.061 39.647 38.487 0.164 0.000 1.080 233 N HN 1.466 nan 8.380 nan 0.000 0.477 234 V N 1.572 121.582 119.914 0.159 0.000 3.319 234 V HA 0.392 4.512 4.120 -0.000 0.000 0.317 234 V C 1.615 177.741 176.094 0.052 0.000 1.411 234 V CA 0.339 62.727 62.300 0.146 0.000 1.112 234 V CB -0.284 31.641 31.823 0.170 0.000 1.031 234 V HN 0.522 nan 8.190 nan 0.000 0.448 235 A N 0.512 123.356 122.820 0.040 0.000 1.969 235 A HA -0.071 4.249 4.320 -0.000 0.000 0.218 235 A C 1.704 179.271 177.584 -0.029 0.000 1.169 235 A CA 1.868 53.908 52.037 0.005 0.000 0.635 235 A CB -0.309 18.704 19.000 0.021 0.000 0.810 235 A HN 0.544 nan 8.150 nan 0.000 0.445 236 D N -0.592 119.806 120.400 -0.003 0.000 2.363 236 D HA 0.389 5.029 4.640 -0.000 0.000 0.214 236 D C 0.537 176.787 176.300 -0.082 0.000 1.093 236 D CA 0.575 54.566 54.000 -0.014 0.000 0.837 236 D CB 0.361 41.229 40.800 0.113 0.000 0.948 236 D HN 0.410 nan 8.370 nan 0.000 0.507 237 A N 0.172 122.930 122.820 -0.104 0.000 2.264 237 A HA 0.497 4.817 4.320 -0.000 0.000 0.304 237 A C -1.002 176.484 177.584 -0.164 0.000 1.100 237 A CA -0.367 51.640 52.037 -0.051 0.000 0.839 237 A CB 0.549 19.607 19.000 0.097 0.000 1.121 237 A HN 0.047 nan 8.150 nan 0.000 0.496 238 Y N 1.610 121.930 120.300 0.034 0.000 2.837 238 Y HA 0.295 4.845 4.550 -0.000 0.000 0.356 238 Y C 1.202 177.213 175.900 0.185 0.000 1.035 238 Y CA -0.600 57.542 58.100 0.071 0.000 1.165 238 Y CB 0.644 39.114 38.460 0.016 0.000 1.147 238 Y HN 0.322 nan 8.280 nan 0.000 0.628 239 V N 0.798 120.883 119.914 0.285 0.000 2.278 239 V HA -0.393 3.727 4.120 -0.000 0.000 0.251 239 V C 2.138 178.372 176.094 0.235 0.000 1.062 239 V CA 2.576 65.060 62.300 0.307 0.000 1.038 239 V CB -0.311 31.606 31.823 0.157 0.000 0.646 239 V HN 0.678 nan 8.190 nan 0.000 0.447 240 N N -0.228 118.575 118.700 0.171 0.000 2.244 240 N HA -0.162 4.578 4.740 -0.000 0.000 0.183 240 N C 1.792 177.389 175.510 0.144 0.000 1.016 240 N CA 1.454 54.579 53.050 0.126 0.000 0.866 240 N CB -0.048 38.496 38.487 0.095 0.000 0.980 240 N HN 0.590 nan 8.380 nan 0.000 0.430 241 E N -1.369 118.946 120.200 0.191 0.000 2.250 241 E HA -0.082 4.268 4.350 -0.000 0.000 0.192 241 E C 1.109 177.824 176.600 0.191 0.000 0.986 241 E CA -0.062 56.425 56.400 0.146 0.000 0.849 241 E CB -0.115 29.646 29.700 0.103 0.000 0.797 241 E HN 0.408 nan 8.360 nan 0.000 0.482 242 W N 1.716 123.037 121.300 0.036 0.000 2.290 242 W HA -0.271 4.388 4.660 -0.001 0.000 0.318 242 W C 2.018 178.534 176.519 -0.005 0.000 1.248 242 W CA 1.831 59.187 57.345 0.019 0.000 1.263 242 W CB -0.677 28.808 29.460 0.043 0.000 1.147 242 W HN 0.019 nan 8.180 nan 0.000 0.494 243 S N -0.350 115.504 115.700 0.257 0.000 2.368 243 S HA -0.189 4.281 4.470 -0.000 0.000 0.225 243 S C 1.743 176.401 174.600 0.097 0.000 1.030 243 S CA 2.246 60.516 58.200 0.116 0.000 0.999 243 S CB -0.701 62.523 63.200 0.040 0.000 0.844 243 S HN 0.275 nan 8.310 nan 0.000 0.459 244 T N 1.937 116.538 114.554 0.079 0.000 2.788 244 T HA -0.051 4.299 4.350 -0.000 0.000 0.268 244 T C 2.111 176.823 174.700 0.021 0.000 1.044 244 T CA 1.433 63.555 62.100 0.036 0.000 1.139 244 T CB -0.349 68.529 68.868 0.017 0.000 0.867 244 T HN 0.347 nan 8.240 nan 0.000 0.454 245 S N 1.091 116.803 115.700 0.020 0.000 2.383 245 S HA 0.060 4.530 4.470 -0.000 0.000 0.227 245 S C 2.006 176.618 174.600 0.020 0.000 1.026 245 S CA 0.746 58.916 58.200 -0.049 0.000 0.981 245 S CB -0.336 62.788 63.200 -0.127 0.000 0.818 245 S HN 0.435 nan 8.310 nan 0.000 0.472 246 I N 1.506 122.143 120.570 0.111 0.000 2.439 246 I HA -0.102 4.068 4.170 -0.000 0.000 0.251 246 I C 2.378 178.545 176.117 0.083 0.000 1.139 246 I CA 0.900 62.276 61.300 0.127 0.000 1.438 246 I CB -0.233 37.867 38.000 0.167 0.000 1.085 246 I HN 0.199 nan 8.210 nan 0.000 0.427 247 E N 0.869 121.103 120.200 0.058 0.000 2.106 247 E HA -0.166 4.184 4.350 -0.000 0.000 0.192 247 E C 1.730 178.343 176.600 0.022 0.000 0.984 247 E CA 0.905 57.325 56.400 0.032 0.000 0.806 247 E CB -0.398 29.313 29.700 0.019 0.000 0.750 247 E HN 0.514 nan 8.360 nan 0.000 0.458 248 N N 0.643 119.364 118.700 0.035 0.000 2.244 248 N HA -0.101 4.639 4.740 -0.000 0.000 0.183 248 N C 2.013 177.580 175.510 0.095 0.000 1.016 248 N CA 0.660 53.747 53.050 0.061 0.000 0.866 248 N CB -0.232 38.309 38.487 0.090 0.000 0.980 248 N HN 0.019 nan 8.380 nan 0.000 0.430 249 V N 1.516 121.519 119.914 0.148 0.000 2.358 249 V HA -0.116 4.004 4.120 -0.000 0.000 0.246 249 V C 2.384 178.495 176.094 0.028 0.000 1.047 249 V CA 1.040 63.446 62.300 0.177 0.000 1.035 249 V CB -0.473 31.495 31.823 0.241 0.000 0.658 249 V HN 0.205 nan 8.190 nan 0.000 0.452 250 L N -0.444 120.798 121.223 0.031 0.000 2.083 250 L HA -0.181 4.159 4.340 -0.000 0.000 0.209 250 L C 2.551 179.379 176.870 -0.069 0.000 1.083 250 L CA 1.676 56.518 54.840 0.003 0.000 0.752 250 L CB -0.535 41.537 42.059 0.021 0.000 0.899 250 L HN 0.293 nan 8.230 nan 0.000 0.433 251 K N -0.534 119.808 120.400 -0.097 0.000 2.155 251 K HA -0.138 4.181 4.320 -0.000 0.000 0.203 251 K C 2.218 178.663 176.600 -0.259 0.000 1.052 251 K CA 0.715 56.921 56.287 -0.135 0.000 0.948 251 K CB -0.040 32.399 32.500 -0.102 0.000 0.728 251 K HN 0.177 nan 8.250 nan 0.000 0.448 252 R N 0.279 120.520 120.500 -0.433 0.000 2.062 252 R HA -0.054 4.286 4.340 -0.000 0.000 0.229 252 R C -0.080 175.668 176.300 -0.920 0.000 1.128 252 R CA 1.065 56.678 56.100 -0.811 0.000 0.960 252 R CB 0.214 29.692 30.300 -1.370 0.000 0.855 252 R HN 0.038 nan 8.270 nan 0.000 0.432 253 Y N 0.552 120.598 120.300 -0.423 0.000 2.491 253 Y HA 0.347 4.897 4.550 0.000 0.000 0.334 253 Y C 0.639 176.387 175.900 -0.254 0.000 0.969 253 Y CA -0.976 56.812 58.100 -0.519 0.000 1.241 253 Y CB 1.371 39.279 38.460 -0.921 0.000 1.105 253 Y HN -0.143 nan 8.280 nan 0.000 0.503 254 R N 1.234 121.704 120.500 -0.049 0.000 2.127 254 R HA 0.044 4.384 4.340 -0.000 0.000 0.217 254 R C -0.389 175.947 176.300 0.061 0.000 1.074 254 R CA 0.524 56.624 56.100 -0.001 0.000 0.991 254 R CB -0.028 30.262 30.300 -0.016 0.000 0.895 254 R HN 0.657 nan 8.270 nan 0.000 0.450 255 N N 0.935 119.708 118.700 0.122 0.000 2.898 255 N HA 0.288 5.028 4.740 -0.000 0.000 0.245 255 N C -0.822 174.854 175.510 0.276 0.000 1.185 255 N CA -0.196 52.951 53.050 0.162 0.000 0.879 255 N CB 1.094 39.666 38.487 0.141 0.000 1.157 255 N HN -0.062 nan 8.380 nan 0.000 0.503 256 I N 1.024 121.742 120.570 0.247 0.000 2.440 256 I HA 0.158 4.328 4.170 -0.000 0.000 0.294 256 I C 0.861 177.091 176.117 0.189 0.000 0.995 256 I CA -0.472 61.021 61.300 0.322 0.000 1.306 256 I CB 1.104 39.257 38.000 0.255 0.000 1.407 256 I HN 0.384 nan 8.210 nan 0.000 0.501 257 N N 3.376 122.165 118.700 0.150 0.000 2.530 257 N HA 0.269 5.009 4.740 -0.000 0.000 0.216 257 N C -0.015 175.532 175.510 0.061 0.000 1.031 257 N CA 0.312 53.408 53.050 0.076 0.000 1.063 257 N CB 0.025 38.534 38.487 0.036 0.000 1.346 257 N HN 0.667 nan 8.380 nan 0.000 0.515 258 A N 0.603 123.447 122.820 0.040 0.000 2.340 258 A HA 0.656 4.976 4.320 -0.000 0.000 0.331 258 A C -0.716 176.895 177.584 0.045 0.000 1.140 258 A CA -0.564 51.490 52.037 0.027 0.000 0.801 258 A CB 1.314 20.308 19.000 -0.010 0.000 1.234 258 A HN 0.102 nan 8.150 nan 0.000 0.469 259 V N 1.481 121.423 119.914 0.047 0.000 2.577 259 V HA 0.700 4.820 4.120 -0.000 0.000 0.303 259 V C -0.952 175.161 176.094 0.032 0.000 1.042 259 V CA -0.545 61.789 62.300 0.058 0.000 0.872 259 V CB 1.431 33.306 31.823 0.087 0.000 0.998 259 V HN 0.713 nan 8.190 nan 0.000 0.423 260 V N 8.931 128.854 119.914 0.015 0.000 2.385 260 V HA 0.460 4.580 4.120 -0.000 0.000 0.269 260 V C -1.750 174.343 176.094 -0.002 0.000 1.043 260 V CA -1.228 61.068 62.300 -0.006 0.000 0.906 260 V CB 1.150 32.951 31.823 -0.037 0.000 0.995 260 V HN 0.912 nan 8.190 nan 0.000 0.467 261 P HA 0.199 nan 4.420 nan 0.000 0.276 261 P C 0.946 178.212 177.300 -0.056 0.000 1.261 261 P CA -0.184 62.922 63.100 0.009 0.000 0.800 261 P CB 1.357 33.088 31.700 0.051 0.000 1.066 262 G N -0.093 108.640 108.800 -0.111 0.000 2.408 262 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.217 262 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.217 262 G C 0.405 175.008 174.900 -0.494 0.000 1.150 262 G CA 0.758 45.669 45.100 -0.316 0.000 0.776 262 G HN 0.615 nan 8.290 nan 0.000 0.542 263 H N -0.865 118.233 119.070 0.045 0.000 2.782 263 H HA 0.530 5.086 4.556 -0.000 0.000 0.347 263 H C 0.477 175.845 175.328 0.067 0.000 1.038 263 H CA -0.087 56.007 56.048 0.075 0.000 1.255 263 H CB 1.476 31.303 29.762 0.108 0.000 1.623 263 H HN 0.541 nan 8.280 nan 0.000 0.525 264 G N 2.294 111.195 108.800 0.168 0.000 2.384 264 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.668 264 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.668 264 G C -0.625 174.316 174.900 0.069 0.000 1.280 264 G CA -0.943 44.224 45.100 0.111 0.000 0.992 264 G HN 0.426 nan 8.290 nan 0.000 0.512 278 G N 2.452 111.263 108.800 0.017 0.000 3.214 278 G HA2 0.857 4.817 3.960 -0.000 0.000 0.188 278 G HA3 0.857 4.817 3.960 -0.000 0.000 0.188 278 G C -1.329 173.588 174.900 0.028 0.000 1.126 278 G CA 0.521 45.632 45.100 0.019 0.000 0.796 278 G HN 0.837 nan 8.290 nan 0.000 0.631 279 D N -1.654 118.769 120.400 0.038 0.000 2.837 279 D HA 0.237 4.877 4.640 -0.000 0.000 0.294 279 D C 1.030 177.370 176.300 0.066 0.000 1.158 279 D CA -0.709 53.322 54.000 0.051 0.000 1.073 279 D CB 0.953 41.779 40.800 0.042 0.000 1.419 279 D HN 0.390 nan 8.370 nan 0.000 0.584 280 K N -0.545 119.900 120.400 0.074 0.000 2.286 280 K HA -0.087 4.232 4.320 -0.000 0.000 0.203 280 K C 1.763 178.407 176.600 0.072 0.000 1.045 280 K CA 1.487 57.822 56.287 0.081 0.000 0.935 280 K CB -0.840 31.708 32.500 0.079 0.000 0.737 280 K HN 0.520 nan 8.250 nan 0.000 0.460 281 G N 1.148 109.984 108.800 0.060 0.000 2.479 281 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.220 281 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.220 281 G C 1.359 176.312 174.900 0.087 0.000 1.115 281 G CA 0.444 45.579 45.100 0.059 0.000 0.757 281 G HN 0.233 nan 8.290 nan 0.000 0.560 282 L N -0.444 120.834 121.223 0.092 0.000 2.156 282 L HA 0.065 4.404 4.340 -0.000 0.000 0.208 282 L C 2.788 179.743 176.870 0.142 0.000 1.095 282 L CA 0.375 55.295 54.840 0.133 0.000 0.770 282 L CB -0.251 41.874 42.059 0.109 0.000 0.914 282 L HN 0.209 nan 8.230 nan 0.000 0.439 283 L N -0.663 120.625 121.223 0.109 0.000 2.072 283 L HA -0.186 4.154 4.340 -0.000 0.000 0.205 283 L C 2.439 179.350 176.870 0.068 0.000 1.079 283 L CA 0.989 55.886 54.840 0.094 0.000 0.752 283 L CB -0.362 41.754 42.059 0.095 0.000 0.906 283 L HN 0.230 nan 8.230 nan 0.000 0.436 284 L N -0.972 120.296 121.223 0.074 0.000 2.083 284 L HA -0.244 4.096 4.340 -0.000 0.000 0.209 284 L C 2.705 179.614 176.870 0.064 0.000 1.083 284 L CA 1.213 56.087 54.840 0.057 0.000 0.752 284 L CB -0.864 41.230 42.059 0.058 0.000 0.899 284 L HN 0.341 nan 8.230 nan 0.000 0.433 285 H N 0.294 119.363 119.070 -0.002 0.000 2.353 285 H HA -0.143 4.413 4.556 -0.000 0.000 0.300 285 H C 2.132 177.436 175.328 -0.040 0.000 1.090 285 H CA 2.159 58.198 56.048 -0.014 0.000 1.327 285 H CB -0.218 29.543 29.762 -0.002 0.000 1.383 285 H HN 0.095 nan 8.280 nan 0.000 0.508 286 T N 0.923 115.355 114.554 -0.205 0.000 2.821 286 T HA -0.073 4.276 4.350 -0.000 0.000 0.267 286 T C 2.284 176.803 174.700 -0.301 0.000 1.046 286 T CA 1.258 63.171 62.100 -0.313 0.000 1.139 286 T CB -0.285 68.505 68.868 -0.130 0.000 0.871 286 T HN 0.239 nan 8.240 nan 0.000 0.454 287 L N 0.816 121.940 121.223 -0.164 0.000 2.131 287 L HA -0.108 4.231 4.340 -0.000 0.000 0.210 287 L C 2.517 179.302 176.870 -0.142 0.000 1.092 287 L CA 1.230 55.989 54.840 -0.135 0.000 0.759 287 L CB -0.424 41.604 42.059 -0.051 0.000 0.903 287 L HN 0.227 nan 8.230 nan 0.000 0.435 288 D N 0.177 120.498 120.400 -0.131 0.000 2.117 288 D HA -0.164 4.476 4.640 -0.000 0.000 0.198 288 D C 2.293 178.501 176.300 -0.154 0.000 0.982 288 D CA 1.135 55.073 54.000 -0.102 0.000 0.828 288 D CB 0.025 40.803 40.800 -0.037 0.000 0.967 288 D HN 0.172 nan 8.370 nan 0.000 0.464 289 L N -0.103 120.963 121.223 -0.261 0.000 2.131 289 L HA -0.125 4.215 4.340 -0.000 0.000 0.210 289 L C 2.425 179.149 176.870 -0.243 0.000 1.092 289 L CA 0.596 55.277 54.840 -0.265 0.000 0.759 289 L CB -0.322 41.512 42.059 -0.376 0.000 0.903 289 L HN 0.169 nan 8.230 nan 0.000 0.435 290 L N -0.726 120.323 121.223 -0.290 0.000 2.376 290 L HA -0.078 4.262 4.340 -0.000 0.000 0.219 290 L C 1.436 178.218 176.870 -0.147 0.000 1.133 290 L CA 0.430 55.109 54.840 -0.269 0.000 0.816 290 L CB -0.276 41.577 42.059 -0.344 0.000 0.933 290 L HN 0.155 nan 8.230 nan 0.000 0.449 291 K N 0.000 120.330 120.400 -0.116 0.000 2.780 291 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 291 K CA 0.000 56.245 56.287 -0.069 0.000 0.838 291 K CB 0.000 32.467 32.500 -0.055 0.000 1.064 291 K HN 0.000 nan 8.250 nan 0.000 0.543