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 2bg2_1_A DATA FIRST_RESID 33 DATA SEQUENCE TVIKNETGTI SISXQLNKNV WVHTELGSFX XXXAVPSNGL VLNTSKGLVL DATA SEQUENCE VDSSWDDKLT KELIEMVEXK KFQKRXVTDV IITHAHADCI GGIKTLKERX DATA SEQUENCE GIKAHSTALT AELAKKNGXX XXXXXXXXXX XXXXYEEPLG DLQTVTNLKF DATA SEQUENCE GNMKVETFYP GKGHTEDNIV VWLXXXPQYX XXNILVGGCL 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 0.000 174.753 174.700 0.089 0.000 1.109 33 T CA 0.000 62.104 62.100 0.007 0.000 1.349 33 T CB 0.000 68.880 68.868 0.021 0.000 0.612 34 V N 3.958 123.946 119.914 0.123 0.000 2.483 34 V HA 0.605 4.725 4.120 -0.000 0.000 0.297 34 V C -0.706 175.474 176.094 0.143 0.000 1.027 34 V CA -0.805 61.588 62.300 0.155 0.000 0.855 34 V CB 1.567 33.446 31.823 0.092 0.000 0.995 34 V HN 0.778 nan 8.190 nan 0.000 0.424 35 I N 5.159 125.828 120.570 0.166 0.000 2.336 35 I HA 0.507 4.677 4.170 -0.000 0.000 0.292 35 I C 0.225 176.378 176.117 0.059 0.000 0.991 35 I CA -0.086 61.261 61.300 0.078 0.000 1.227 35 I CB 1.339 39.346 38.000 0.011 0.000 1.366 35 I HN 0.522 nan 8.210 nan 0.000 0.466 36 K N 4.698 125.121 120.400 0.037 0.000 2.340 36 K HA 0.496 4.816 4.320 -0.000 0.000 0.244 36 K C -0.582 176.027 176.600 0.016 0.000 0.973 36 K CA -1.051 55.257 56.287 0.035 0.000 0.828 36 K CB 1.739 34.262 32.500 0.038 0.000 1.226 36 K HN 0.626 nan 8.250 nan 0.000 0.437 37 N N 0.661 119.372 118.700 0.017 0.000 2.413 37 N HA 0.031 4.770 4.740 -0.000 0.000 0.266 37 N C 0.298 175.813 175.510 0.009 0.000 1.238 37 N CA -0.145 52.909 53.050 0.007 0.000 0.972 37 N CB 0.541 39.034 38.487 0.010 0.000 1.210 37 N HN 0.427 nan 8.380 nan 0.000 0.547 38 E N -0.237 119.965 120.200 0.004 0.000 2.058 38 E HA -0.168 4.182 4.350 -0.000 0.000 0.194 38 E C 1.588 178.192 176.600 0.007 0.000 0.997 38 E CA 2.663 59.066 56.400 0.004 0.000 0.801 38 E CB -0.968 28.732 29.700 0.000 0.000 0.746 38 E HN 0.850 nan 8.360 nan 0.000 0.450 39 T N -2.091 112.468 114.554 0.009 0.000 2.915 39 T HA 0.096 4.446 4.350 -0.000 0.000 0.269 39 T C 1.735 176.444 174.700 0.015 0.000 1.071 39 T CA 0.800 62.906 62.100 0.010 0.000 1.132 39 T CB -0.312 68.562 68.868 0.010 0.000 0.878 39 T HN 0.404 nan 8.240 nan 0.000 0.479 40 G N 1.253 110.066 108.800 0.021 0.000 2.157 40 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.248 40 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.248 40 G C 0.921 175.844 174.900 0.038 0.000 0.979 40 G CA 0.836 45.953 45.100 0.029 0.000 0.650 40 G HN 0.812 nan 8.290 nan 0.000 0.529 41 T N -1.719 112.859 114.554 0.039 0.000 3.100 41 T HA 0.585 4.935 4.350 -0.000 0.000 0.253 41 T C 0.812 175.562 174.700 0.083 0.000 1.118 41 T CA 0.784 62.916 62.100 0.053 0.000 1.058 41 T CB 0.395 69.288 68.868 0.040 0.000 0.953 41 T HN 0.587 nan 8.240 nan 0.000 0.515 42 I N 2.068 122.683 120.570 0.074 0.000 2.512 42 I HA 0.444 4.614 4.170 -0.000 0.000 0.287 42 I C -0.781 175.386 176.117 0.083 0.000 1.069 42 I CA -0.872 60.481 61.300 0.089 0.000 1.056 42 I CB 2.334 40.372 38.000 0.063 0.000 1.229 42 I HN 0.217 nan 8.210 nan 0.000 0.429 43 S N 6.009 121.776 115.700 0.111 0.000 2.570 43 S HA 0.827 5.297 4.470 -0.000 0.000 0.286 43 S C -1.055 173.638 174.600 0.155 0.000 1.099 43 S CA -0.728 57.540 58.200 0.113 0.000 0.913 43 S CB 2.576 65.840 63.200 0.106 0.000 1.085 43 S HN 0.357 nan 8.310 nan 0.000 0.480 44 I N 2.166 122.840 120.570 0.174 0.000 2.447 44 I HA 0.542 4.712 4.170 -0.000 0.000 0.287 44 I C -0.094 176.267 176.117 0.407 0.000 1.023 44 I CA 0.275 61.736 61.300 0.269 0.000 1.083 44 I CB 1.915 40.019 38.000 0.174 0.000 1.245 44 I HN 0.836 nan 8.210 nan 0.000 0.434 48 L N 2.331 123.295 121.223 -0.432 0.000 2.131 48 L HA 0.092 4.432 4.340 -0.000 0.000 0.206 48 L C 0.339 177.037 176.870 -0.286 0.000 1.087 48 L CA 1.562 56.233 54.840 -0.281 0.000 0.767 48 L CB -0.076 41.840 42.059 -0.238 0.000 0.917 48 L HN 0.779 nan 8.230 nan 0.000 0.441 49 N N -4.809 113.673 118.700 -0.363 0.000 3.395 49 N HA 0.078 4.818 4.740 -0.000 0.000 0.293 49 N C -0.082 175.275 175.510 -0.255 0.000 1.489 49 N CA -0.799 52.097 53.050 -0.256 0.000 0.871 49 N CB 0.405 38.807 38.487 -0.141 0.000 1.649 49 N HN -0.425 nan 8.380 nan 0.000 0.501 50 K N 0.045 120.394 120.400 -0.087 0.000 2.008 50 K HA -0.217 4.103 4.320 -0.000 0.000 0.233 50 K C 0.344 176.986 176.600 0.071 0.000 0.945 50 K CA 2.279 58.577 56.287 0.018 0.000 1.024 50 K CB -1.043 31.521 32.500 0.108 0.000 0.687 50 K HN 0.666 nan 8.250 nan 0.000 0.545 51 N N 0.224 118.957 118.700 0.056 0.000 2.230 51 N HA 0.052 4.792 4.740 -0.000 0.000 0.202 51 N C -0.552 174.981 175.510 0.037 0.000 1.119 51 N CA 0.097 53.202 53.050 0.091 0.000 0.851 51 N CB 0.809 39.343 38.487 0.078 0.000 0.990 51 N HN -0.052 nan 8.380 nan 0.000 0.497 52 V N 1.507 121.347 119.914 -0.124 0.000 2.357 52 V HA 0.393 4.513 4.120 -0.000 0.000 0.284 52 V C -0.840 175.211 176.094 -0.072 0.000 1.018 52 V CA -0.727 61.478 62.300 -0.157 0.000 0.841 52 V CB 0.827 32.361 31.823 -0.481 0.000 0.991 52 V HN 0.076 nan 8.190 nan 0.000 0.437 53 W N 2.756 123.989 121.300 -0.111 0.000 2.882 53 W HA 0.760 5.419 4.660 -0.001 0.000 0.345 53 W C -0.654 175.840 176.519 -0.041 0.000 1.125 53 W CA -0.865 56.460 57.345 -0.033 0.000 1.167 53 W CB 1.742 31.241 29.460 0.065 0.000 1.431 53 W HN 0.238 nan 8.180 nan 0.000 0.543 54 V N 2.053 122.097 119.914 0.218 0.000 2.459 54 V HA 0.307 4.427 4.120 -0.000 0.000 0.295 54 V C -0.471 175.713 176.094 0.150 0.000 1.029 54 V CA -0.885 61.464 62.300 0.080 0.000 0.874 54 V CB 0.866 32.697 31.823 0.012 0.000 0.985 54 V HN 0.577 nan 8.190 nan 0.000 0.438 55 H N 1.321 120.446 119.070 0.092 0.000 2.457 55 H HA 0.832 5.388 4.556 -0.001 0.000 0.335 55 H C -0.640 174.730 175.328 0.070 0.000 1.115 55 H CA -0.675 55.423 56.048 0.084 0.000 1.219 55 H CB 1.642 31.436 29.762 0.052 0.000 1.471 55 H HN 0.475 nan 8.280 nan 0.000 0.491 56 T N 3.502 118.200 114.554 0.240 0.000 2.921 56 T HA 0.424 4.774 4.350 -0.000 0.000 0.297 56 T C -0.892 173.950 174.700 0.237 0.000 1.013 56 T CA -0.842 61.377 62.100 0.199 0.000 0.990 56 T CB 1.473 70.426 68.868 0.141 0.000 1.023 56 T HN 0.714 nan 8.240 nan 0.000 0.447 57 E N 1.558 121.931 120.200 0.287 0.000 2.343 57 E HA 0.653 5.003 4.350 -0.000 0.000 0.270 57 E C -1.032 175.791 176.600 0.372 0.000 0.895 57 E CA -0.723 55.857 56.400 0.301 0.000 0.767 57 E CB 1.812 31.712 29.700 0.333 0.000 1.248 57 E HN 0.407 nan 8.360 nan 0.000 0.440 58 L N 1.420 122.776 121.223 0.221 0.000 2.296 58 L HA 0.728 5.068 4.340 -0.000 0.000 0.286 58 L C 0.441 177.239 176.870 -0.121 0.000 1.023 58 L CA -0.913 53.978 54.840 0.085 0.000 0.812 58 L CB 1.681 43.760 42.059 0.034 0.000 1.223 58 L HN 0.578 nan 8.230 nan 0.000 0.421 59 G N 1.005 109.490 108.800 -0.523 0.000 2.417 59 G HA2 0.623 4.583 3.960 -0.000 0.000 0.334 59 G HA3 0.623 4.583 3.960 -0.000 0.000 0.334 59 G C -0.400 174.201 174.900 -0.499 0.000 1.150 59 G CA -0.238 44.382 45.100 -0.800 0.000 0.923 59 G HN 0.712 nan 8.290 nan 0.000 0.485 60 S N -1.344 114.157 115.700 -0.331 0.000 2.525 60 S HA 0.850 5.319 4.470 -0.000 0.000 0.278 60 S C -0.209 174.268 174.600 -0.206 0.000 1.234 60 S CA -0.047 58.024 58.200 -0.215 0.000 1.058 60 S CB 0.175 nan 63.200 nan 0.000 0.983 60 S HN 1.876 nan 8.310 nan 0.000 0.495 67 V N 4.131 123.935 119.914 -0.183 0.000 2.370 67 V HA 0.536 4.655 4.120 -0.000 0.000 0.279 67 V C -1.984 174.162 176.094 0.086 0.000 1.029 67 V CA -1.432 60.803 62.300 -0.109 0.000 0.870 67 V CB 1.643 33.336 31.823 -0.217 0.000 0.984 67 V HN 0.711 nan 8.190 nan 0.000 0.451 68 P HA 0.309 nan 4.420 nan 0.000 0.284 68 P C -0.743 176.922 177.300 0.608 0.000 1.253 68 P CA -0.303 63.008 63.100 0.351 0.000 0.800 68 P CB 1.767 33.599 31.700 0.220 0.000 0.961 69 S N 2.350 118.376 115.700 0.543 0.000 2.571 69 S HA 0.452 4.922 4.470 -0.000 0.000 0.284 69 S C -0.678 173.968 174.600 0.076 0.000 1.128 69 S CA -0.723 57.675 58.200 0.330 0.000 0.970 69 S CB 0.416 63.636 63.200 0.033 0.000 1.039 69 S HN 0.310 nan 8.310 nan 0.000 0.485 70 N N 1.652 120.299 118.700 -0.089 0.000 2.477 70 N HA 0.816 5.556 4.740 -0.000 0.000 0.284 70 N C 0.089 175.389 175.510 -0.351 0.000 1.182 70 N CA -0.433 52.508 53.050 -0.182 0.000 0.949 70 N CB 1.645 40.051 38.487 -0.135 0.000 1.204 70 N HN 0.831 nan 8.380 nan 0.000 0.526 71 G N -0.764 107.654 108.800 -0.637 0.000 2.550 71 G HA2 0.552 4.511 3.960 -0.000 0.000 0.293 71 G HA3 0.552 4.511 3.960 -0.000 0.000 0.293 71 G C -1.688 172.857 174.900 -0.593 0.000 1.402 71 G CA -0.570 44.112 45.100 -0.697 0.000 0.784 71 G HN 0.314 nan 8.290 nan 0.000 0.482 72 L N -0.422 120.667 121.223 -0.224 0.000 2.319 72 L HA 0.772 5.111 4.340 -0.000 0.000 0.267 72 L C -0.576 176.368 176.870 0.123 0.000 1.011 72 L CA -1.249 53.564 54.840 -0.045 0.000 0.818 72 L CB 2.312 44.342 42.059 -0.049 0.000 1.316 72 L HN 0.287 nan 8.230 nan 0.000 0.432 73 V N 3.162 123.146 119.914 0.118 0.000 2.483 73 V HA 0.428 4.548 4.120 -0.000 0.000 0.297 73 V C -0.377 175.696 176.094 -0.034 0.000 1.027 73 V CA -0.420 61.910 62.300 0.050 0.000 0.855 73 V CB 1.892 33.753 31.823 0.064 0.000 0.995 73 V HN 0.457 nan 8.190 nan 0.000 0.424 74 L N 4.089 125.233 121.223 -0.132 0.000 2.316 74 L HA 0.527 4.866 4.340 -0.000 0.000 0.280 74 L C -0.128 176.592 176.870 -0.250 0.000 1.006 74 L CA -0.494 54.261 54.840 -0.143 0.000 0.836 74 L CB 1.544 43.537 42.059 -0.110 0.000 1.221 74 L HN 0.574 nan 8.230 nan 0.000 0.418 75 N N 2.530 121.050 118.700 -0.299 0.000 2.415 75 N HA 0.234 4.974 4.740 -0.000 0.000 0.246 75 N C -0.287 175.130 175.510 -0.155 0.000 1.078 75 N CA -0.107 52.696 53.050 -0.413 0.000 0.942 75 N CB 0.887 39.005 38.487 -0.616 0.000 1.140 75 N HN 0.699 nan 8.380 nan 0.000 0.501 76 T N -0.359 114.126 114.554 -0.114 0.000 2.940 76 T HA 0.326 4.675 4.350 -0.000 0.000 0.288 76 T C 1.239 175.940 174.700 0.001 0.000 1.045 76 T CA -0.272 61.820 62.100 -0.013 0.000 1.018 76 T CB 0.745 69.640 68.868 0.045 0.000 1.151 76 T HN 0.334 nan 8.240 nan 0.000 0.529 77 S N -0.188 115.531 115.700 0.032 0.000 2.507 77 S HA 0.040 4.510 4.470 -0.000 0.000 0.235 77 S C 0.670 175.291 174.600 0.034 0.000 0.988 77 S CA 0.365 58.584 58.200 0.033 0.000 0.944 77 S CB -0.601 62.621 63.200 0.037 0.000 0.762 77 S HN 0.742 nan 8.310 nan 0.000 0.526 78 K N 1.659 122.085 120.400 0.044 0.000 2.954 78 K HA 0.511 4.831 4.320 -0.000 0.000 0.171 78 K C 0.148 176.770 176.600 0.035 0.000 1.079 78 K CA -0.023 56.294 56.287 0.050 0.000 0.908 78 K CB 0.780 33.326 32.500 0.078 0.000 1.142 78 K HN 0.401 nan 8.250 nan 0.000 0.613 79 G N 1.090 109.889 108.800 -0.002 0.000 2.746 79 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.685 79 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.685 79 G C -0.797 174.043 174.900 -0.100 0.000 1.350 79 G CA -1.096 43.982 45.100 -0.036 0.000 0.837 79 G HN 0.255 nan 8.290 nan 0.000 0.564 80 L N -0.393 120.750 121.223 -0.134 0.000 2.307 80 L HA 0.644 4.984 4.340 -0.000 0.000 0.282 80 L C 0.424 177.156 176.870 -0.230 0.000 1.051 80 L CA -1.121 53.595 54.840 -0.207 0.000 0.804 80 L CB 1.617 43.558 42.059 -0.196 0.000 1.197 80 L HN 0.449 nan 8.230 nan 0.000 0.431 81 V N 4.319 124.062 119.914 -0.285 0.000 2.448 81 V HA 0.417 4.537 4.120 -0.000 0.000 0.295 81 V C -0.165 175.800 176.094 -0.216 0.000 1.025 81 V CA -0.516 61.565 62.300 -0.364 0.000 0.859 81 V CB 1.979 33.387 31.823 -0.693 0.000 0.988 81 V HN 0.399 nan 8.190 nan 0.000 0.431 82 L N 4.895 126.029 121.223 -0.149 0.000 2.334 82 L HA 0.638 4.978 4.340 -0.000 0.000 0.272 82 L C -0.169 176.695 176.870 -0.010 0.000 1.020 82 L CA -0.286 54.529 54.840 -0.041 0.000 0.812 82 L CB 2.107 44.148 42.059 -0.031 0.000 1.264 82 L HN 0.403 nan 8.230 nan 0.000 0.439 83 V N 2.772 122.714 119.914 0.046 0.000 2.326 83 V HA 0.483 4.602 4.120 -0.000 0.000 0.281 83 V C -0.970 175.159 176.094 0.059 0.000 1.015 83 V CA -0.675 61.642 62.300 0.028 0.000 0.823 83 V CB 0.669 32.489 31.823 -0.005 0.000 1.009 83 V HN 0.827 nan 8.190 nan 0.000 0.436 84 D N 2.327 122.751 120.400 0.039 0.000 10.737 84 D HA -0.139 4.501 4.640 -0.000 0.000 0.342 84 D C 0.389 176.728 176.300 0.065 0.000 3.138 84 D CA 1.014 55.022 54.000 0.013 0.000 2.684 84 D CB -0.018 40.762 40.800 -0.033 0.000 1.221 84 D HN 0.746 nan 8.370 nan 0.000 0.944 85 S N -0.171 115.508 115.700 -0.034 0.000 3.574 85 S HA 0.748 5.218 4.470 -0.000 0.000 0.212 85 S C 0.435 175.000 174.600 -0.057 0.000 1.056 85 S CA 0.383 58.542 58.200 -0.069 0.000 1.501 85 S CB 1.702 64.843 63.200 -0.098 0.000 0.931 85 S HN 0.630 nan 8.310 nan 0.000 0.630 86 S N -1.778 113.867 115.700 -0.091 0.000 2.732 86 S HA 0.458 4.927 4.470 -0.000 0.000 0.293 86 S C 0.030 174.578 174.600 -0.087 0.000 1.159 86 S CA -0.714 57.435 58.200 -0.085 0.000 0.847 86 S CB 0.040 63.268 63.200 0.046 0.000 1.169 86 S HN 0.663 nan 8.310 nan 0.000 0.501 87 W N 1.871 123.195 121.300 0.040 0.000 2.305 87 W HA -0.081 4.579 4.660 -0.000 0.000 0.308 87 W C 0.835 177.380 176.519 0.043 0.000 1.226 87 W CA 1.603 58.974 57.345 0.044 0.000 1.253 87 W CB -0.314 29.180 29.460 0.056 0.000 1.146 87 W HN 0.774 nan 8.180 nan 0.000 0.507 88 D N -3.894 116.661 120.400 0.258 0.000 2.744 88 D HA 0.075 4.715 4.640 -0.000 0.000 0.304 88 D C 0.380 176.740 176.300 0.101 0.000 1.179 88 D CA -0.578 53.524 54.000 0.170 0.000 1.024 88 D CB 0.118 41.017 40.800 0.165 0.000 1.453 88 D HN -0.300 nan 8.370 nan 0.000 0.529 89 D N -0.665 119.785 120.400 0.082 0.000 2.183 89 D HA -0.116 4.523 4.640 -0.000 0.000 0.203 89 D C 1.504 177.828 176.300 0.039 0.000 0.969 89 D CA 0.861 54.890 54.000 0.049 0.000 0.842 89 D CB 0.242 41.069 40.800 0.045 0.000 0.957 89 D HN 0.427 nan 8.370 nan 0.000 0.484 90 K N 0.968 121.397 120.400 0.049 0.000 2.002 90 K HA -0.102 4.218 4.320 -0.000 0.000 0.209 90 K C 2.329 178.952 176.600 0.038 0.000 1.048 90 K CA 0.735 57.044 56.287 0.038 0.000 0.930 90 K CB -0.143 32.380 32.500 0.039 0.000 0.714 90 K HN 0.061 nan 8.250 nan 0.000 0.438 91 L N 0.598 121.859 121.223 0.064 0.000 2.083 91 L HA -0.160 4.180 4.340 -0.000 0.000 0.209 91 L C 2.493 179.381 176.870 0.031 0.000 1.083 91 L CA 1.485 56.367 54.840 0.070 0.000 0.752 91 L CB -0.557 41.588 42.059 0.143 0.000 0.899 91 L HN 0.309 nan 8.230 nan 0.000 0.433 92 T N -0.653 113.913 114.554 0.019 0.000 2.746 92 T HA -0.232 4.118 4.350 -0.000 0.000 0.267 92 T C 1.923 176.599 174.700 -0.041 0.000 1.039 92 T CA 1.467 63.549 62.100 -0.030 0.000 1.142 92 T CB -0.071 68.780 68.868 -0.028 0.000 0.866 92 T HN 0.240 nan 8.240 nan 0.000 0.444 93 K N 0.985 121.374 120.400 -0.018 0.000 2.026 93 K HA -0.144 4.176 4.320 -0.000 0.000 0.208 93 K C 2.354 178.938 176.600 -0.026 0.000 1.048 93 K CA 1.618 57.892 56.287 -0.022 0.000 0.929 93 K CB -0.081 32.414 32.500 -0.009 0.000 0.713 93 K HN 0.399 nan 8.250 nan 0.000 0.439 94 E N 0.394 120.584 120.200 -0.017 0.000 2.077 94 E HA -0.211 4.138 4.350 -0.000 0.000 0.193 94 E C 2.057 178.636 176.600 -0.034 0.000 0.989 94 E CA 1.017 57.407 56.400 -0.018 0.000 0.800 94 E CB -0.099 29.600 29.700 -0.002 0.000 0.746 94 E HN 0.288 nan 8.360 nan 0.000 0.452 95 L N 1.022 122.216 121.223 -0.049 0.000 2.012 95 L HA -0.163 4.177 4.340 -0.000 0.000 0.210 95 L C 2.056 178.868 176.870 -0.097 0.000 1.073 95 L CA 1.685 56.473 54.840 -0.088 0.000 0.748 95 L CB -0.424 41.535 42.059 -0.166 0.000 0.891 95 L HN 0.249 nan 8.230 nan 0.000 0.431 96 I N 0.277 120.793 120.570 -0.091 0.000 2.113 96 I HA -0.297 3.873 4.170 -0.000 0.000 0.238 96 I C 2.475 178.560 176.117 -0.054 0.000 1.070 96 I CA 1.804 63.058 61.300 -0.077 0.000 1.332 96 I CB -0.629 37.330 38.000 -0.068 0.000 1.044 96 I HN 0.454 nan 8.210 nan 0.000 0.402 97 E N 0.824 120.997 120.200 -0.045 0.000 2.463 97 E HA -0.257 4.093 4.350 -0.000 0.000 0.201 97 E C 2.070 178.642 176.600 -0.046 0.000 1.045 97 E CA 0.984 57.361 56.400 -0.038 0.000 0.872 97 E CB -0.271 29.410 29.700 -0.031 0.000 0.797 97 E HN 0.572 nan 8.360 nan 0.000 0.538 98 M N 1.291 120.858 119.600 -0.054 0.000 2.325 98 M HA -0.074 4.406 4.480 -0.000 0.000 0.265 98 M C 2.263 178.506 176.300 -0.095 0.000 1.094 98 M CA 0.978 56.236 55.300 -0.071 0.000 1.161 98 M CB 0.319 32.882 32.600 -0.062 0.000 1.358 98 M HN 0.210 nan 8.290 nan 0.000 0.446 99 V N -1.791 118.088 119.914 -0.059 0.000 2.719 99 V HA 0.008 4.128 4.120 -0.000 0.000 0.252 99 V C 0.851 176.989 176.094 0.073 0.000 1.065 99 V CA 0.637 62.943 62.300 0.009 0.000 1.086 99 V CB -1.065 30.801 31.823 0.072 0.000 0.700 99 V HN 0.356 nan 8.190 nan 0.000 0.467 103 K N 0.203 120.449 120.400 -0.257 0.000 2.062 103 K HA 0.019 4.339 4.320 -0.000 0.000 0.205 103 K C 1.135 177.416 176.600 -0.531 0.000 1.051 103 K CA 1.753 57.756 56.287 -0.475 0.000 0.941 103 K CB -0.048 31.973 32.500 -0.798 0.000 0.719 103 K HN 0.101 nan 8.250 nan 0.000 0.440 104 F N 1.441 121.305 119.950 -0.142 0.000 2.776 104 F HA 0.175 4.702 4.527 0.001 0.000 0.300 104 F C 0.203 175.961 175.800 -0.070 0.000 1.116 104 F CA 0.024 57.957 58.000 -0.113 0.000 1.375 104 F CB 0.280 39.195 39.000 -0.141 0.000 1.109 104 F HN 0.028 nan 8.300 nan 0.000 0.585 105 Q N 0.895 120.726 119.800 0.051 0.000 2.453 105 Q HA -0.234 4.106 4.340 -0.000 0.000 0.294 105 Q C -0.459 175.569 176.000 0.046 0.000 1.295 105 Q CA 0.968 56.788 55.803 0.029 0.000 0.853 105 Q CB -1.706 27.041 28.738 0.015 0.000 1.193 105 Q HN 0.503 nan 8.270 nan 0.000 0.461 106 K N -0.412 120.023 120.400 0.058 0.000 2.469 106 K HA 0.647 4.967 4.320 -0.000 0.000 0.268 106 K C 0.150 176.759 176.600 0.014 0.000 1.027 106 K CA -1.003 55.304 56.287 0.034 0.000 0.893 106 K CB 1.875 34.393 32.500 0.030 0.000 1.460 106 K HN 0.230 nan 8.250 nan 0.000 0.449 110 T N -0.407 114.100 114.554 -0.078 0.000 3.033 110 T HA 0.259 4.609 4.350 -0.000 0.000 0.248 110 T C 0.260 174.936 174.700 -0.040 0.000 1.040 110 T CA 0.925 63.000 62.100 -0.041 0.000 1.133 110 T CB 0.371 69.236 68.868 -0.005 0.000 0.895 110 T HN 0.599 nan 8.240 nan 0.000 0.465 111 D N -0.505 119.833 120.400 -0.103 0.000 2.581 111 D HA 0.709 5.349 4.640 -0.000 0.000 0.232 111 D C -1.623 174.629 176.300 -0.080 0.000 1.143 111 D CA -0.560 53.413 54.000 -0.046 0.000 0.881 111 D CB 2.734 43.566 40.800 0.053 0.000 1.500 111 D HN 0.087 nan 8.370 nan 0.000 0.458 112 V N 1.161 121.085 119.914 0.017 0.000 2.808 112 V HA 0.419 4.539 4.120 -0.000 0.000 0.308 112 V C -0.835 175.317 176.094 0.097 0.000 1.099 112 V CA -0.685 61.618 62.300 0.005 0.000 0.920 112 V CB 1.939 33.742 31.823 -0.033 0.000 1.014 112 V HN 0.473 nan 8.190 nan 0.000 0.425 113 I N 5.205 125.821 120.570 0.077 0.000 2.330 113 I HA 0.402 4.572 4.170 -0.000 0.000 0.289 113 I C -0.574 175.573 176.117 0.050 0.000 1.001 113 I CA -0.518 60.845 61.300 0.106 0.000 1.193 113 I CB 1.377 39.434 38.000 0.095 0.000 1.345 113 I HN 0.339 nan 8.210 nan 0.000 0.461 114 I N 6.295 126.888 120.570 0.038 0.000 2.301 114 I HA 0.054 4.224 4.170 -0.000 0.000 0.292 114 I C 1.665 177.789 176.117 0.013 0.000 1.046 114 I CA 0.076 61.368 61.300 -0.014 0.000 1.282 114 I CB 1.038 39.009 38.000 -0.049 0.000 1.409 114 I HN 0.666 nan 8.210 nan 0.000 0.484 115 T N 2.958 117.528 114.554 0.027 0.000 2.951 115 T HA -0.036 4.314 4.350 -0.000 0.000 0.268 115 T C 0.604 175.411 174.700 0.179 0.000 1.073 115 T CA 0.999 63.158 62.100 0.100 0.000 1.134 115 T CB -0.113 68.828 68.868 0.122 0.000 0.884 115 T HN 0.750 nan 8.240 nan 0.000 0.479 116 H N -1.796 117.236 119.070 -0.063 0.000 2.935 116 H HA 0.499 5.055 4.556 -0.000 0.000 0.297 116 H C -1.187 174.075 175.328 -0.111 0.000 1.423 116 H CA -0.617 55.377 56.048 -0.090 0.000 1.161 116 H CB 1.016 30.719 29.762 -0.098 0.000 1.841 116 H HN 0.077 nan 8.280 nan 0.000 0.506 117 A N 1.983 124.711 122.820 -0.152 0.000 3.033 117 A HA 0.200 4.520 4.320 -0.000 0.000 0.250 117 A C -0.345 177.176 177.584 -0.104 0.000 1.633 117 A CA -0.014 51.928 52.037 -0.158 0.000 1.290 117 A CB -1.524 17.468 19.000 -0.013 0.000 1.048 117 A HN 0.609 nan 8.150 nan 0.000 0.648 118 H N -1.506 117.352 119.070 -0.354 0.000 2.670 118 H HA 0.481 5.037 4.556 -0.000 0.000 0.361 118 H C 1.419 176.571 175.328 -0.293 0.000 1.169 118 H CA -0.574 55.373 56.048 -0.169 0.000 1.198 118 H CB 1.958 31.685 29.762 -0.059 0.000 1.700 118 H HN 0.336 nan 8.280 nan 0.000 0.542 119 A N 1.193 124.048 122.820 0.060 0.000 1.948 119 A HA -0.246 4.074 4.320 -0.000 0.000 0.220 119 A C 1.837 179.297 177.584 -0.207 0.000 1.177 119 A CA 2.119 54.155 52.037 -0.002 0.000 0.636 119 A CB -0.510 18.685 19.000 0.324 0.000 0.815 119 A HN 0.908 nan 8.150 nan 0.000 0.449 120 D N -0.926 119.214 120.400 -0.433 0.000 2.310 120 D HA -0.094 4.546 4.640 -0.000 0.000 0.212 120 D C 1.570 177.526 176.300 -0.573 0.000 0.965 120 D CA 1.442 54.863 54.000 -0.966 0.000 0.879 120 D CB -0.695 39.295 40.800 -1.350 0.000 0.921 120 D HN 0.426 nan 8.370 nan 0.000 0.510 121 C N -0.330 118.711 119.300 -0.431 0.000 2.478 121 C HA 0.389 4.848 4.460 -0.000 0.000 0.397 121 C C 2.166 176.978 174.990 -0.297 0.000 1.360 121 C CA -0.447 58.368 59.018 -0.338 0.000 2.191 121 C CB 0.012 27.512 27.740 -0.399 0.000 2.654 121 C HN 0.297 nan 8.230 nan 0.000 0.548 122 I N 1.322 121.657 120.570 -0.392 0.000 3.974 122 I HA 0.206 4.375 4.170 -0.000 0.000 0.334 122 I C 1.965 177.785 176.117 -0.494 0.000 1.437 122 I CA 0.395 61.446 61.300 -0.417 0.000 1.113 122 I CB -0.175 37.528 38.000 -0.494 0.000 1.063 122 I HN 0.353 nan 8.210 nan 0.000 0.400 123 G N 0.727 109.303 108.800 -0.373 0.000 2.469 123 G HA2 -0.255 3.704 3.960 -0.000 0.000 0.219 123 G HA3 -0.255 3.704 3.960 -0.000 0.000 0.219 123 G C 1.294 176.168 174.900 -0.043 0.000 1.150 123 G CA 0.807 45.805 45.100 -0.170 0.000 0.763 123 G HN 0.519 nan 8.290 nan 0.000 0.561 124 G N -0.214 108.546 108.800 -0.065 0.000 3.814 124 G HA2 0.331 4.290 3.960 -0.000 0.000 0.293 124 G HA3 0.331 4.290 3.960 -0.000 0.000 0.293 124 G C 1.031 175.910 174.900 -0.034 0.000 1.243 124 G CA -0.128 44.959 45.100 -0.022 0.000 1.053 124 G HN 0.275 nan 8.290 nan 0.000 0.562 125 I N 0.356 120.899 120.570 -0.045 0.000 2.286 125 I HA -0.064 4.106 4.170 -0.000 0.000 0.248 125 I C 2.453 178.567 176.117 -0.005 0.000 1.115 125 I CA 1.537 62.815 61.300 -0.037 0.000 1.392 125 I CB 0.088 38.068 38.000 -0.034 0.000 1.065 125 I HN 0.231 nan 8.210 nan 0.000 0.418 126 K N -0.469 119.945 120.400 0.024 0.000 2.026 126 K HA -0.179 4.141 4.320 -0.000 0.000 0.208 126 K C 1.983 178.586 176.600 0.005 0.000 1.048 126 K CA 2.031 58.333 56.287 0.024 0.000 0.929 126 K CB -0.297 32.228 32.500 0.041 0.000 0.713 126 K HN 0.346 nan 8.250 nan 0.000 0.439 127 T N 1.953 116.508 114.554 0.002 0.000 2.720 127 T HA -0.120 4.229 4.350 -0.000 0.000 0.268 127 T C 1.744 176.431 174.700 -0.021 0.000 1.037 127 T CA 1.466 63.561 62.100 -0.009 0.000 1.144 127 T CB -0.137 68.724 68.868 -0.012 0.000 0.864 127 T HN 0.173 nan 8.240 nan 0.000 0.444 128 L N 0.410 121.615 121.223 -0.031 0.000 2.056 128 L HA -0.077 4.263 4.340 -0.000 0.000 0.207 128 L C 2.619 179.467 176.870 -0.036 0.000 1.078 128 L CA 1.392 56.207 54.840 -0.041 0.000 0.749 128 L CB -0.552 41.474 42.059 -0.054 0.000 0.901 128 L HN 0.206 nan 8.230 nan 0.000 0.433 129 K N 0.509 120.892 120.400 -0.029 0.000 2.148 129 K HA -0.181 4.139 4.320 -0.000 0.000 0.204 129 K C 1.870 178.459 176.600 -0.018 0.000 1.050 129 K CA 1.611 57.883 56.287 -0.025 0.000 0.942 129 K CB -0.094 32.395 32.500 -0.017 0.000 0.724 129 K HN 0.539 nan 8.250 nan 0.000 0.446 130 E N 0.813 121.005 120.200 -0.014 0.000 2.435 130 E HA -0.019 4.331 4.350 -0.000 0.000 0.195 130 E C 0.607 177.199 176.600 -0.013 0.000 1.029 130 E CA 0.128 56.521 56.400 -0.011 0.000 0.865 130 E CB 0.201 29.897 29.700 -0.006 0.000 0.833 130 E HN 0.137 nan 8.360 nan 0.000 0.510 134 I N 1.668 122.215 120.570 -0.039 0.000 2.371 134 I HA 0.254 4.423 4.170 -0.000 0.000 0.290 134 I C 0.208 176.279 176.117 -0.077 0.000 1.028 134 I CA -0.378 60.891 61.300 -0.052 0.000 1.345 134 I CB 1.331 39.298 38.000 -0.056 0.000 1.407 134 I HN -0.144 nan 8.210 nan 0.000 0.501 135 K N 5.575 125.914 120.400 -0.101 0.000 2.349 135 K HA 0.399 4.718 4.320 -0.000 0.000 0.289 135 K C -0.087 176.340 176.600 -0.288 0.000 1.064 135 K CA -0.306 55.855 56.287 -0.211 0.000 0.947 135 K CB 0.944 33.282 32.500 -0.270 0.000 1.007 135 K HN 0.706 nan 8.250 nan 0.000 0.478 136 A N 5.259 127.937 122.820 -0.238 0.000 2.621 136 A HA 0.147 4.467 4.320 -0.000 0.000 0.329 136 A C -0.549 176.929 177.584 -0.176 0.000 1.458 136 A CA -0.685 51.255 52.037 -0.162 0.000 1.052 136 A CB -0.072 18.872 19.000 -0.093 0.000 1.142 136 A HN 0.655 nan 8.150 nan 0.000 0.523 137 H N 1.621 120.700 119.070 0.015 0.000 2.652 137 H HA 0.483 5.039 4.556 -0.001 0.000 0.349 137 H C 0.531 175.867 175.328 0.013 0.000 1.099 137 H CA 1.132 57.198 56.048 0.030 0.000 1.417 137 H CB 1.299 31.102 29.762 0.068 0.000 1.457 137 H HN 0.833 nan 8.280 nan 0.000 0.568 138 S N 0.786 116.562 115.700 0.126 0.000 2.615 138 S HA 0.223 4.692 4.470 -0.000 0.000 0.268 138 S C -0.199 174.418 174.600 0.029 0.000 1.146 138 S CA -0.778 57.455 58.200 0.055 0.000 0.818 138 S CB 1.029 64.235 63.200 0.010 0.000 1.111 138 S HN 0.686 nan 8.310 nan 0.000 0.465 139 T N -0.723 113.821 114.554 -0.017 0.000 2.788 139 T HA 0.661 5.010 4.350 -0.000 0.000 0.287 139 T C 1.669 176.330 174.700 -0.065 0.000 1.007 139 T CA -0.185 61.877 62.100 -0.063 0.000 1.005 139 T CB 0.449 69.221 68.868 -0.159 0.000 1.012 139 T HN 1.530 nan 8.240 nan 0.000 0.530 140 A N 0.490 123.264 122.820 -0.076 0.000 1.930 140 A HA 0.052 4.371 4.320 -0.000 0.000 0.217 140 A C 2.140 179.679 177.584 -0.075 0.000 1.175 140 A CA 1.309 53.310 52.037 -0.061 0.000 0.627 140 A CB -0.971 17.995 19.000 -0.056 0.000 0.815 140 A HN 0.799 nan 8.150 nan 0.000 0.443 141 L N -0.214 120.936 121.223 -0.123 0.000 2.017 141 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 141 L C 2.438 179.255 176.870 -0.090 0.000 1.073 141 L CA 2.801 57.566 54.840 -0.126 0.000 0.745 141 L CB -1.119 40.812 42.059 -0.213 0.000 0.894 141 L HN 0.350 nan 8.230 nan 0.000 0.432 142 T N -0.031 114.466 114.554 -0.094 0.000 2.720 142 T HA -0.182 4.167 4.350 -0.000 0.000 0.268 142 T C 1.900 176.582 174.700 -0.030 0.000 1.037 142 T CA 1.385 63.452 62.100 -0.055 0.000 1.144 142 T CB -0.554 68.286 68.868 -0.047 0.000 0.864 142 T HN 0.538 nan 8.240 nan 0.000 0.444 143 A N 1.965 124.767 122.820 -0.030 0.000 1.933 143 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 143 A C 2.227 179.811 177.584 0.001 0.000 1.175 143 A CA 1.899 53.929 52.037 -0.012 0.000 0.628 143 A CB -0.514 18.478 19.000 -0.014 0.000 0.814 143 A HN 0.800 nan 8.150 nan 0.000 0.444 144 E N -0.125 120.070 120.200 -0.009 0.000 2.112 144 E HA -0.050 4.300 4.350 -0.000 0.000 0.190 144 E C 1.819 178.428 176.600 0.015 0.000 0.979 144 E CA 0.837 57.237 56.400 0.000 0.000 0.814 144 E CB -0.477 29.217 29.700 -0.011 0.000 0.762 144 E HN 0.539 nan 8.360 nan 0.000 0.460 145 L N 0.906 122.137 121.223 0.013 0.000 2.201 145 L HA -0.066 4.274 4.340 -0.000 0.000 0.212 145 L C 2.731 179.648 176.870 0.079 0.000 1.105 145 L CA 0.828 55.689 54.840 0.035 0.000 0.775 145 L CB -0.477 41.594 42.059 0.020 0.000 0.913 145 L HN 0.282 nan 8.230 nan 0.000 0.440 146 A N 0.570 123.440 122.820 0.083 0.000 1.877 146 A HA -0.250 4.070 4.320 -0.000 0.000 0.216 146 A C 2.418 180.100 177.584 0.163 0.000 1.186 146 A CA 1.933 54.071 52.037 0.167 0.000 0.620 146 A CB -0.419 18.643 19.000 0.102 0.000 0.822 146 A HN 0.342 nan 8.150 nan 0.000 0.443 147 K N 0.042 120.492 120.400 0.084 0.000 2.147 147 K HA -0.170 4.150 4.320 -0.000 0.000 0.205 147 K C 2.073 178.690 176.600 0.029 0.000 1.049 147 K CA 1.755 58.072 56.287 0.050 0.000 0.936 147 K CB -0.182 32.335 32.500 0.029 0.000 0.722 147 K HN 0.437 nan 8.250 nan 0.000 0.446 148 K N 0.212 120.634 120.400 0.036 0.000 2.211 148 K HA -0.072 4.248 4.320 -0.000 0.000 0.203 148 K C 0.768 177.378 176.600 0.015 0.000 1.050 148 K CA 1.235 57.537 56.287 0.024 0.000 0.945 148 K CB 0.118 32.638 32.500 0.032 0.000 0.732 148 K HN 0.157 nan 8.250 nan 0.000 0.451 149 N N 0.486 119.206 118.700 0.034 0.000 2.322 149 N HA 0.098 4.838 4.740 -0.000 0.000 0.194 149 N C 0.138 175.497 175.510 -0.252 0.000 1.126 149 N CA 0.824 53.859 53.050 -0.024 0.000 0.845 149 N CB 0.884 39.459 38.487 0.146 0.000 0.976 149 N HN 0.399 nan 8.380 nan 0.000 0.475 168 E N 1.130 121.434 120.200 0.173 0.000 2.418 168 E HA 0.043 4.393 4.350 -0.000 0.000 0.261 168 E C -0.667 175.977 176.600 0.073 0.000 1.070 168 E CA -0.293 56.158 56.400 0.086 0.000 0.931 168 E CB 0.830 30.564 29.700 0.057 0.000 0.954 168 E HN 0.448 nan 8.360 nan 0.000 0.439 169 E N 2.939 123.163 120.200 0.040 0.000 2.259 169 E HA 0.123 4.473 4.350 -0.000 0.000 0.281 169 E C -2.009 174.592 176.600 0.001 0.000 1.037 169 E CA -1.914 54.500 56.400 0.024 0.000 0.854 169 E CB 0.741 30.451 29.700 0.016 0.000 1.051 169 E HN 0.230 nan 8.360 nan 0.000 0.409 170 P HA 0.037 nan 4.420 nan 0.000 0.279 170 P C 0.811 178.095 177.300 -0.027 0.000 1.282 170 P CA -0.239 62.844 63.100 -0.029 0.000 0.788 170 P CB 0.904 32.584 31.700 -0.034 0.000 1.139 171 L N -0.815 120.383 121.223 -0.041 0.000 2.079 171 L HA -0.116 4.224 4.340 -0.000 0.000 0.210 171 L C 1.814 178.684 176.870 0.000 0.000 1.081 171 L CA 1.720 56.544 54.840 -0.027 0.000 0.752 171 L CB -1.443 40.587 42.059 -0.049 0.000 0.896 171 L HN 0.760 nan 8.230 nan 0.000 0.433 172 G N 0.400 109.205 108.800 0.007 0.000 2.225 172 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.267 172 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.267 172 G C 0.497 175.407 174.900 0.016 0.000 1.024 172 G CA 0.674 45.775 45.100 0.002 0.000 0.784 172 G HN 0.620 nan 8.290 nan 0.000 0.507 173 D N -0.616 119.815 120.400 0.052 0.000 2.327 173 D HA 0.036 4.676 4.640 -0.000 0.000 0.205 173 D C 1.450 177.788 176.300 0.064 0.000 0.989 173 D CA -0.052 53.989 54.000 0.069 0.000 0.873 173 D CB -0.154 40.720 40.800 0.123 0.000 0.955 173 D HN 0.496 nan 8.370 nan 0.000 0.515 174 L N 1.718 122.981 121.223 0.068 0.000 2.410 174 L HA 0.096 4.435 4.340 -0.000 0.000 0.273 174 L C 0.923 177.807 176.870 0.024 0.000 1.144 174 L CA -0.199 54.673 54.840 0.053 0.000 0.863 174 L CB 0.587 42.684 42.059 0.063 0.000 1.140 174 L HN -0.083 nan 8.230 nan 0.000 0.463 175 Q N 1.439 121.260 119.800 0.036 0.000 2.173 175 Q HA 0.248 4.588 4.340 -0.000 0.000 0.186 175 Q C 1.276 177.312 176.000 0.061 0.000 1.018 175 Q CA -0.421 55.400 55.803 0.029 0.000 1.064 175 Q CB 0.425 29.185 28.738 0.037 0.000 1.130 175 Q HN 0.578 nan 8.270 nan 0.000 0.553 176 T N -0.335 114.267 114.554 0.080 0.000 2.759 176 T HA -0.034 4.316 4.350 -0.000 0.000 0.269 176 T C 0.593 175.445 174.700 0.253 0.000 1.042 176 T CA 0.967 63.161 62.100 0.156 0.000 1.140 176 T CB 0.094 69.061 68.868 0.164 0.000 0.864 176 T HN 0.223 nan 8.240 nan 0.000 0.455 177 V N 1.754 121.791 119.914 0.205 0.000 2.447 177 V HA 0.408 4.528 4.120 -0.000 0.000 0.292 177 V C -0.640 175.532 176.094 0.130 0.000 1.021 177 V CA -0.724 61.706 62.300 0.216 0.000 0.850 177 V CB 1.908 33.825 31.823 0.156 0.000 1.005 177 V HN 0.150 nan 8.190 nan 0.000 0.426 178 T N 4.070 118.702 114.554 0.131 0.000 2.879 178 T HA 0.461 4.811 4.350 -0.000 0.000 0.290 178 T C -0.499 174.241 174.700 0.067 0.000 0.993 178 T CA -0.610 61.535 62.100 0.075 0.000 0.975 178 T CB 1.241 70.143 68.868 0.057 0.000 0.981 178 T HN 0.612 nan 8.240 nan 0.000 0.439 179 N N 2.375 121.093 118.700 0.028 0.000 2.424 179 N HA 0.627 5.367 4.740 -0.000 0.000 0.271 179 N C -1.057 174.410 175.510 -0.071 0.000 0.985 179 N CA -0.547 52.509 53.050 0.011 0.000 0.921 179 N CB 1.166 39.663 38.487 0.017 0.000 1.149 179 N HN 0.422 nan 8.380 nan 0.000 0.492 180 L N 1.399 122.551 121.223 -0.118 0.000 2.346 180 L HA 0.565 4.905 4.340 -0.000 0.000 0.274 180 L C -0.119 176.497 176.870 -0.423 0.000 1.007 180 L CA -0.820 53.815 54.840 -0.340 0.000 0.818 180 L CB 1.901 43.729 42.059 -0.385 0.000 1.284 180 L HN 0.371 nan 8.230 nan 0.000 0.424 181 K N 2.452 122.489 120.400 -0.604 0.000 2.545 181 K HA 0.494 4.814 4.320 -0.000 0.000 0.252 181 K C -1.774 174.497 176.600 -0.548 0.000 0.948 181 K CA -0.451 55.591 56.287 -0.408 0.000 0.827 181 K CB 1.072 33.457 32.500 -0.191 0.000 1.128 181 K HN 0.321 nan 8.250 nan 0.000 0.429 182 F N 3.732 123.679 119.950 -0.005 0.000 2.293 182 F HA 0.361 4.888 4.527 0.000 0.000 0.370 182 F C 1.166 176.965 175.800 -0.001 0.000 1.090 182 F CA 0.222 58.220 58.000 -0.003 0.000 1.133 182 F CB 1.287 40.283 39.000 -0.006 0.000 1.360 182 F HN 0.938 nan 8.300 nan 0.000 0.489 183 G N 3.316 112.180 108.800 0.107 0.000 2.557 183 G HA2 -0.443 3.517 3.960 -0.000 0.000 0.292 183 G HA3 -0.443 3.517 3.960 -0.000 0.000 0.292 183 G C 0.773 175.699 174.900 0.044 0.000 1.162 183 G CA 0.705 45.847 45.100 0.071 0.000 0.964 183 G HN 0.615 nan 8.290 nan 0.000 0.541 184 N N -0.129 118.602 118.700 0.052 0.000 2.205 184 N HA 0.340 5.080 4.740 -0.000 0.000 0.201 184 N C 0.825 176.363 175.510 0.047 0.000 1.128 184 N CA 0.592 53.662 53.050 0.032 0.000 0.867 184 N CB 0.073 38.575 38.487 0.025 0.000 0.996 184 N HN 0.565 nan 8.380 nan 0.000 0.503 185 M N 1.495 121.150 119.600 0.092 0.000 2.146 185 M HA 0.246 4.726 4.480 -0.000 0.000 0.352 185 M C -0.946 175.423 176.300 0.117 0.000 1.343 185 M CA -0.025 55.354 55.300 0.133 0.000 1.115 185 M CB 0.437 33.143 32.600 0.177 0.000 1.657 185 M HN -0.133 nan 8.290 nan 0.000 0.471 186 K N 4.140 124.587 120.400 0.079 0.000 2.185 186 K HA 0.700 5.020 4.320 -0.000 0.000 0.269 186 K C -1.343 175.303 176.600 0.077 0.000 0.987 186 K CA -0.833 55.480 56.287 0.043 0.000 0.865 186 K CB 1.639 34.143 32.500 0.008 0.000 1.090 186 K HN 0.518 nan 8.250 nan 0.000 0.450 187 V N 1.921 121.888 119.914 0.087 0.000 2.789 187 V HA 0.326 4.446 4.120 -0.000 0.000 0.311 187 V C -0.766 175.405 176.094 0.128 0.000 1.073 187 V CA -0.856 61.519 62.300 0.126 0.000 0.921 187 V CB 1.934 33.892 31.823 0.225 0.000 1.009 187 V HN 0.816 nan 8.190 nan 0.000 0.426 188 E N 2.121 122.434 120.200 0.188 0.000 2.224 188 E HA 0.619 4.968 4.350 -0.000 0.000 0.265 188 E C -0.801 175.952 176.600 0.255 0.000 0.878 188 E CA -0.485 56.054 56.400 0.233 0.000 0.759 188 E CB 2.001 31.911 29.700 0.351 0.000 1.164 188 E HN 0.860 nan 8.360 nan 0.000 0.414 189 T N 1.338 116.027 114.554 0.225 0.000 2.824 189 T HA 0.603 4.953 4.350 -0.000 0.000 0.280 189 T C -0.744 174.167 174.700 0.352 0.000 0.995 189 T CA -0.701 61.545 62.100 0.243 0.000 1.009 189 T CB 0.838 69.805 68.868 0.164 0.000 0.955 189 T HN 0.328 nan 8.240 nan 0.000 0.452 190 F N 3.390 123.441 119.950 0.169 0.000 2.561 190 F HA 0.543 5.070 4.527 -0.001 0.000 0.313 190 F C -1.867 174.033 175.800 0.167 0.000 1.126 190 F CA -2.193 55.904 58.000 0.162 0.000 0.918 190 F CB 1.737 40.854 39.000 0.196 0.000 1.199 190 F HN 0.768 nan 8.300 nan 0.000 0.444 191 Y N 9.405 129.376 120.300 -0.548 0.000 2.454 191 Y HA 0.461 5.010 4.550 -0.001 0.000 0.345 191 Y C -1.941 173.288 175.900 -1.119 0.000 0.970 191 Y CA -2.919 54.828 58.100 -0.589 0.000 1.204 191 Y CB 1.069 39.347 38.460 -0.303 0.000 1.122 191 Y HN 0.449 nan 8.280 nan 0.000 0.514 192 P HA 0.242 nan 4.420 nan 0.000 0.240 192 P C 0.267 177.026 177.300 -0.901 0.000 1.190 192 P CA 1.288 63.728 63.100 -1.100 0.000 0.781 192 P CB 0.773 32.152 31.700 -0.535 0.000 0.931 193 G N 0.151 108.073 108.800 -1.463 0.000 2.343 193 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.562 193 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.562 193 G C -1.506 172.984 174.900 -0.683 0.000 1.269 193 G CA -0.978 43.476 45.100 -1.076 0.000 1.011 193 G HN 0.083 nan 8.290 nan 0.000 0.498 194 K N 0.195 120.371 120.400 -0.374 0.000 2.270 194 K HA 0.576 4.896 4.320 -0.000 0.000 0.276 194 K C 0.902 177.346 176.600 -0.261 0.000 1.023 194 K CA 0.328 56.424 56.287 -0.319 0.000 0.955 194 K CB 1.491 33.660 32.500 -0.551 0.000 0.975 194 K HN 1.073 nan 8.250 nan 0.000 0.471 195 G N 0.396 108.986 108.800 -0.350 0.000 3.554 195 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.168 195 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.168 195 G C 0.581 174.863 174.900 -1.030 0.000 1.271 195 G CA -0.129 44.530 45.100 -0.735 0.000 1.339 195 G HN 0.730 nan 8.290 nan 0.000 0.731 196 H N 1.252 119.339 119.070 -1.639 0.000 2.390 196 H HA 0.077 4.632 4.556 -0.000 0.000 0.298 196 H C 1.262 176.330 175.328 -0.434 0.000 1.106 196 H CA 2.677 58.027 56.048 -1.164 0.000 1.297 196 H CB -0.108 29.185 29.762 -0.783 0.000 1.375 196 H HN 0.606 nan 8.280 nan 0.000 0.509 197 T N -3.900 110.364 114.554 -0.484 0.000 2.778 197 T HA 0.163 4.513 4.350 -0.000 0.000 0.293 197 T C 0.883 175.524 174.700 -0.099 0.000 1.144 197 T CA -0.345 61.596 62.100 -0.264 0.000 1.010 197 T CB 1.520 70.192 68.868 -0.326 0.000 1.325 197 T HN 0.297 nan 8.240 nan 0.000 0.515 198 E N 0.137 120.336 120.200 -0.002 0.000 2.216 198 E HA -0.129 4.221 4.350 -0.000 0.000 0.192 198 E C 0.961 177.518 176.600 -0.072 0.000 0.988 198 E CA 1.505 57.813 56.400 -0.153 0.000 0.834 198 E CB -0.013 29.640 29.700 -0.078 0.000 0.772 198 E HN 0.722 nan 8.360 nan 0.000 0.479 199 D N 0.243 120.611 120.400 -0.054 0.000 2.379 199 D HA -0.101 4.539 4.640 -0.000 0.000 0.208 199 D C 0.010 176.332 176.300 0.036 0.000 1.065 199 D CA -0.334 53.625 54.000 -0.069 0.000 0.848 199 D CB -0.903 39.837 40.800 -0.100 0.000 0.949 199 D HN 0.270 nan 8.370 nan 0.000 0.509 200 N N 1.718 120.428 118.700 0.016 0.000 2.292 200 N HA 0.015 4.755 4.740 -0.000 0.000 0.258 200 N C 0.429 175.983 175.510 0.073 0.000 1.261 200 N CA 0.030 53.066 53.050 -0.023 0.000 0.845 200 N CB 0.584 38.938 38.487 -0.222 0.000 1.064 200 N HN 0.311 nan 8.380 nan 0.000 0.471 201 I N -1.940 118.670 120.570 0.066 0.000 3.002 201 I HA 0.665 4.835 4.170 -0.000 0.000 0.310 201 I C -0.270 175.889 176.117 0.070 0.000 1.087 201 I CA -1.441 59.908 61.300 0.082 0.000 1.017 201 I CB 1.917 39.987 38.000 0.116 0.000 1.226 201 I HN 0.409 nan 8.210 nan 0.000 0.443 202 V N 1.750 121.733 119.914 0.115 0.000 2.881 202 V HA 0.795 4.915 4.120 -0.000 0.000 0.316 202 V C -0.382 175.832 176.094 0.199 0.000 1.070 202 V CA -0.673 61.719 62.300 0.154 0.000 0.976 202 V CB 1.628 33.579 31.823 0.213 0.000 1.038 202 V HN 0.638 nan 8.190 nan 0.000 0.446 203 V N 2.584 122.595 119.914 0.161 0.000 2.555 203 V HA 0.524 4.644 4.120 -0.000 0.000 0.302 203 V C -0.823 175.382 176.094 0.186 0.000 1.038 203 V CA -0.379 62.021 62.300 0.166 0.000 0.887 203 V CB 1.870 33.754 31.823 0.101 0.000 0.991 203 V HN 1.078 nan 8.190 nan 0.000 0.434 204 W N 6.152 127.408 121.300 -0.072 0.000 2.683 204 W HA 0.710 5.370 4.660 -0.000 0.000 0.329 204 W C -2.005 174.470 176.519 -0.074 0.000 1.037 204 W CA -0.640 56.586 57.345 -0.200 0.000 1.232 204 W CB 1.671 30.832 29.460 -0.498 0.000 1.390 204 W HN 0.477 nan 8.180 nan 0.000 0.465 210 Q N -0.360 119.265 119.800 -0.293 0.000 2.378 210 Q HA 0.110 4.450 4.340 -0.000 0.000 0.205 210 Q C 0.056 175.686 176.000 -0.616 0.000 0.954 210 Q CA 0.930 56.473 55.803 -0.434 0.000 0.901 210 Q CB 0.070 28.482 28.738 -0.543 0.000 0.981 210 Q HN 0.474 nan 8.270 nan 0.000 0.483 216 I N 1.876 122.079 120.570 -0.611 0.000 2.331 216 I HA 0.309 4.479 4.170 -0.000 0.000 0.292 216 I C -0.570 175.404 176.117 -0.239 0.000 0.998 216 I CA -0.605 60.516 61.300 -0.298 0.000 1.267 216 I CB 1.216 39.087 38.000 -0.214 0.000 1.386 216 I HN 0.007 nan 8.210 nan 0.000 0.476 217 L N 8.363 129.596 121.223 0.016 0.000 2.296 217 L HA 0.470 4.810 4.340 -0.000 0.000 0.286 217 L C -0.633 176.280 176.870 0.071 0.000 1.023 217 L CA -0.350 54.581 54.840 0.152 0.000 0.812 217 L CB 1.616 43.836 42.059 0.267 0.000 1.223 217 L HN 0.286 nan 8.230 nan 0.000 0.421 218 V N 6.107 126.057 119.914 0.060 0.000 2.320 218 V HA 0.330 4.450 4.120 -0.000 0.000 0.265 218 V C 1.215 177.341 176.094 0.053 0.000 1.048 218 V CA 0.200 62.517 62.300 0.028 0.000 0.865 218 V CB 0.498 32.324 31.823 0.005 0.000 1.043 218 V HN 0.982 nan 8.190 nan 0.000 0.474 219 G N 3.016 111.847 108.800 0.051 0.000 2.511 219 G HA2 0.371 4.331 3.960 -0.000 0.000 0.217 219 G HA3 0.371 4.331 3.960 -0.000 0.000 0.217 219 G C 0.936 175.847 174.900 0.018 0.000 1.133 219 G CA 0.715 45.853 45.100 0.063 0.000 0.792 219 G HN 1.283 nan 8.290 nan 0.000 0.539 220 G N -0.907 107.880 108.800 -0.022 0.000 2.645 220 G HA2 -0.309 3.650 3.960 -0.000 0.000 0.246 220 G HA3 -0.309 3.650 3.960 -0.000 0.000 0.246 220 G C 0.948 175.776 174.900 -0.120 0.000 1.322 220 G CA 0.038 45.094 45.100 -0.074 0.000 0.898 220 G HN 0.674 nan 8.290 nan 0.000 0.573 221 C N -0.216 118.948 119.300 -0.226 0.000 2.460 221 C HA 0.126 4.586 4.460 -0.000 0.000 0.291 221 C C 2.778 177.647 174.990 -0.202 0.000 1.493 221 C CA 1.152 59.952 59.018 -0.364 0.000 1.748 221 C CB -1.697 25.518 27.740 -0.875 0.000 1.656 221 C HN 0.609 nan 8.230 nan 0.000 0.576 222 L N 0.311 121.487 121.223 -0.078 0.000 2.418 222 L HA 0.188 4.528 4.340 -0.000 0.000 0.218 222 L C 0.502 177.608 176.870 0.392 0.000 1.125 222 L CA 1.372 56.269 54.840 0.093 0.000 0.835 222 L CB 0.173 42.212 42.059 -0.034 0.000 0.953 222 L HN 0.131 nan 8.230 nan 0.000 0.454 223 V N 0.966 121.013 119.914 0.221 0.000 2.487 223 V HA 0.398 4.518 4.120 -0.000 0.000 0.298 223 V C -0.300 175.894 176.094 0.168 0.000 1.028 223 V CA -1.067 61.352 62.300 0.197 0.000 0.860 223 V CB 1.520 33.427 31.823 0.138 0.000 0.991 223 V HN -0.077 nan 8.190 nan 0.000 0.427 224 K N 2.478 122.978 120.400 0.168 0.000 2.144 224 K HA 0.490 4.810 4.320 -0.000 0.000 0.270 224 K C 0.541 177.278 176.600 0.228 0.000 1.005 224 K CA -0.177 56.220 56.287 0.182 0.000 0.932 224 K CB 1.703 34.277 32.500 0.123 0.000 1.021 224 K HN 0.858 nan 8.250 nan 0.000 0.462 225 S N -0.103 115.710 115.700 0.187 0.000 2.606 225 S HA -0.032 4.438 4.470 -0.000 0.000 0.257 225 S C 1.409 176.059 174.600 0.082 0.000 1.327 225 S CA 0.001 58.276 58.200 0.127 0.000 0.984 225 S CB 0.636 63.897 63.200 0.103 0.000 0.941 225 S HN 0.648 nan 8.310 nan 0.000 0.576 226 T N -0.048 114.473 114.554 -0.055 0.000 2.915 226 T HA -0.097 4.252 4.350 -0.000 0.000 0.269 226 T C 1.565 176.113 174.700 -0.255 0.000 1.071 226 T CA 1.602 63.536 62.100 -0.277 0.000 1.132 226 T CB -0.962 67.799 68.868 -0.180 0.000 0.878 226 T HN 0.838 nan 8.240 nan 0.000 0.479 227 S N -0.235 115.426 115.700 -0.065 0.000 2.540 227 S HA 0.616 5.086 4.470 -0.000 0.000 0.218 227 S C 0.698 175.335 174.600 0.061 0.000 0.977 227 S CA -0.073 58.118 58.200 -0.015 0.000 0.918 227 S CB 0.157 63.356 63.200 -0.002 0.000 0.806 227 S HN 0.558 nan 8.310 nan 0.000 0.496 228 A N 1.472 124.369 122.820 0.128 0.000 2.404 228 A HA 0.593 4.913 4.320 -0.000 0.000 0.273 228 A C 0.594 178.302 177.584 0.207 0.000 1.144 228 A CA -0.539 51.594 52.037 0.159 0.000 0.806 228 A CB 0.338 19.442 19.000 0.173 0.000 1.080 228 A HN 0.408 nan 8.150 nan 0.000 0.509 229 K N 0.952 121.421 120.400 0.116 0.000 2.374 229 K HA 0.135 4.455 4.320 -0.000 0.000 0.202 229 K C -0.368 176.248 176.600 0.027 0.000 1.040 229 K CA 0.040 56.374 56.287 0.079 0.000 1.085 229 K CB 0.660 33.199 32.500 0.065 0.000 0.873 229 K HN 0.729 nan 8.250 nan 0.000 0.539 230 D N 0.316 120.740 120.400 0.040 0.000 2.505 230 D HA 0.170 4.810 4.640 -0.000 0.000 0.249 230 D C 0.671 176.999 176.300 0.046 0.000 1.082 230 D CA -0.371 53.649 54.000 0.033 0.000 0.839 230 D CB 1.636 42.465 40.800 0.048 0.000 1.317 230 D HN -0.086 nan 8.370 nan 0.000 0.497 231 L N 2.672 123.912 121.223 0.027 0.000 2.291 231 L HA 0.139 4.478 4.340 -0.000 0.000 0.214 231 L C 1.614 178.629 176.870 0.243 0.000 1.120 231 L CA 0.911 55.790 54.840 0.065 0.000 0.799 231 L CB -0.609 41.428 42.059 -0.037 0.000 0.925 231 L HN 0.743 nan 8.230 nan 0.000 0.446 232 G N 0.148 109.065 108.800 0.194 0.000 2.512 232 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.210 232 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.210 232 G C -0.390 174.657 174.900 0.246 0.000 1.295 232 G CA -0.229 45.010 45.100 0.231 0.000 0.934 232 G HN 0.256 nan 8.290 nan 0.000 0.554 233 N N 0.486 119.353 118.700 0.277 0.000 2.438 233 N HA 0.289 5.028 4.740 -0.000 0.000 0.267 233 N C 1.266 176.902 175.510 0.210 0.000 1.222 233 N CA 0.775 53.948 53.050 0.206 0.000 0.930 233 N CB 1.094 39.677 38.487 0.161 0.000 1.083 233 N HN 1.580 nan 8.380 nan 0.000 0.476 234 V N 1.390 121.396 119.914 0.154 0.000 3.319 234 V HA 0.444 4.564 4.120 -0.000 0.000 0.317 234 V C 1.527 177.648 176.094 0.046 0.000 1.411 234 V CA 0.396 62.779 62.300 0.137 0.000 1.112 234 V CB -0.383 31.540 31.823 0.166 0.000 1.031 234 V HN 0.532 nan 8.190 nan 0.000 0.448 235 A N 0.703 123.547 122.820 0.039 0.000 1.969 235 A HA -0.097 4.223 4.320 -0.000 0.000 0.218 235 A C 1.757 179.323 177.584 -0.029 0.000 1.169 235 A CA 2.015 54.056 52.037 0.007 0.000 0.635 235 A CB -0.349 18.666 19.000 0.026 0.000 0.810 235 A HN 0.554 nan 8.150 nan 0.000 0.445 236 D N -0.624 119.772 120.400 -0.008 0.000 2.379 236 D HA 0.350 4.990 4.640 -0.000 0.000 0.208 236 D C 0.799 177.036 176.300 -0.106 0.000 1.065 236 D CA 0.687 54.670 54.000 -0.027 0.000 0.848 236 D CB 0.096 40.948 40.800 0.086 0.000 0.949 236 D HN 0.417 nan 8.370 nan 0.000 0.509 237 A N 0.208 122.960 122.820 -0.114 0.000 2.287 237 A HA 0.386 4.706 4.320 -0.000 0.000 0.273 237 A C -0.907 176.587 177.584 -0.150 0.000 1.091 237 A CA -0.162 51.834 52.037 -0.067 0.000 0.817 237 A CB 0.282 19.326 19.000 0.074 0.000 1.069 237 A HN 0.055 nan 8.150 nan 0.000 0.492 238 Y N 1.422 121.730 120.300 0.013 0.000 2.863 238 Y HA 0.301 4.851 4.550 -0.001 0.000 0.348 238 Y C 1.119 177.129 175.900 0.183 0.000 1.028 238 Y CA -0.606 57.530 58.100 0.060 0.000 1.213 238 Y CB 0.800 39.264 38.460 0.006 0.000 1.120 238 Y HN 0.306 nan 8.280 nan 0.000 0.598 239 V N 0.913 121.004 119.914 0.296 0.000 2.324 239 V HA -0.361 3.759 4.120 -0.000 0.000 0.250 239 V C 2.134 178.374 176.094 0.243 0.000 1.060 239 V CA 2.512 65.007 62.300 0.325 0.000 1.042 239 V CB -0.273 31.652 31.823 0.170 0.000 0.650 239 V HN 0.683 nan 8.190 nan 0.000 0.450 240 N N -0.089 118.717 118.700 0.177 0.000 2.142 240 N HA -0.159 4.581 4.740 -0.000 0.000 0.186 240 N C 1.824 177.423 175.510 0.149 0.000 1.023 240 N CA 1.203 54.330 53.050 0.130 0.000 0.852 240 N CB -0.101 38.443 38.487 0.096 0.000 0.998 240 N HN 0.335 nan 8.380 nan 0.000 0.424 241 E N -0.730 119.582 120.200 0.186 0.000 2.285 241 E HA -0.106 4.244 4.350 -0.000 0.000 0.194 241 E C 1.351 178.058 176.600 0.180 0.000 0.997 241 E CA 0.022 56.503 56.400 0.136 0.000 0.845 241 E CB -0.353 29.397 29.700 0.083 0.000 0.782 241 E HN 0.499 nan 8.360 nan 0.000 0.491 242 W N 2.035 123.354 121.300 0.033 0.000 2.304 242 W HA -0.227 4.432 4.660 -0.001 0.000 0.315 242 W C 2.077 178.593 176.519 -0.005 0.000 1.233 242 W CA 1.836 59.192 57.345 0.017 0.000 1.261 242 W CB -0.716 28.769 29.460 0.041 0.000 1.150 242 W HN -0.005 nan 8.180 nan 0.000 0.494 243 S N -0.221 115.635 115.700 0.261 0.000 2.370 243 S HA -0.195 4.274 4.470 -0.000 0.000 0.226 243 S C 1.734 176.392 174.600 0.097 0.000 1.033 243 S CA 2.240 60.510 58.200 0.116 0.000 1.011 243 S CB -0.678 62.547 63.200 0.041 0.000 0.852 243 S HN 0.285 nan 8.310 nan 0.000 0.457 244 T N 1.877 116.479 114.554 0.080 0.000 2.777 244 T HA -0.032 4.318 4.350 -0.000 0.000 0.266 244 T C 2.120 176.833 174.700 0.022 0.000 1.040 244 T CA 1.371 63.493 62.100 0.036 0.000 1.141 244 T CB -0.349 68.527 68.868 0.014 0.000 0.868 244 T HN 0.352 nan 8.240 nan 0.000 0.444 245 S N 1.160 116.872 115.700 0.020 0.000 2.399 245 S HA 0.053 4.523 4.470 -0.000 0.000 0.231 245 S C 1.989 176.605 174.600 0.027 0.000 1.022 245 S CA 0.754 58.925 58.200 -0.049 0.000 0.983 245 S CB -0.352 62.773 63.200 -0.126 0.000 0.803 245 S HN 0.438 nan 8.310 nan 0.000 0.480 246 I N 1.352 121.995 120.570 0.122 0.000 2.500 246 I HA -0.082 4.088 4.170 -0.000 0.000 0.252 246 I C 2.373 178.544 176.117 0.090 0.000 1.142 246 I CA 0.833 62.216 61.300 0.138 0.000 1.451 246 I CB -0.235 37.870 38.000 0.174 0.000 1.093 246 I HN 0.185 nan 8.210 nan 0.000 0.430 247 E N 1.037 121.274 120.200 0.062 0.000 2.110 247 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 247 E C 1.752 178.367 176.600 0.026 0.000 0.988 247 E CA 1.003 57.424 56.400 0.035 0.000 0.804 247 E CB -0.436 29.277 29.700 0.021 0.000 0.745 247 E HN 0.514 nan 8.360 nan 0.000 0.458 248 N N 0.615 119.338 118.700 0.038 0.000 2.223 248 N HA -0.104 4.636 4.740 -0.000 0.000 0.185 248 N C 2.014 177.587 175.510 0.105 0.000 1.016 248 N CA 0.679 53.767 53.050 0.064 0.000 0.863 248 N CB -0.273 38.265 38.487 0.084 0.000 0.983 248 N HN 0.023 nan 8.380 nan 0.000 0.429 249 V N 1.495 121.503 119.914 0.157 0.000 2.379 249 V HA -0.103 4.016 4.120 -0.000 0.000 0.245 249 V C 2.396 178.517 176.094 0.044 0.000 1.044 249 V CA 0.997 63.413 62.300 0.193 0.000 1.036 249 V CB -0.452 31.528 31.823 0.262 0.000 0.664 249 V HN 0.199 nan 8.190 nan 0.000 0.453 250 L N -0.436 120.813 121.223 0.043 0.000 2.046 250 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 250 L C 2.578 179.410 176.870 -0.063 0.000 1.077 250 L CA 1.706 56.554 54.840 0.013 0.000 0.747 250 L CB -0.525 41.551 42.059 0.028 0.000 0.896 250 L HN 0.296 nan 8.230 nan 0.000 0.432 251 K N -0.521 119.824 120.400 -0.091 0.000 2.103 251 K HA -0.165 4.154 4.320 -0.000 0.000 0.204 251 K C 2.236 178.682 176.600 -0.257 0.000 1.052 251 K CA 0.914 57.122 56.287 -0.132 0.000 0.945 251 K CB -0.097 32.342 32.500 -0.101 0.000 0.722 251 K HN 0.172 nan 8.250 nan 0.000 0.443 252 R N 0.302 120.544 120.500 -0.429 0.000 2.062 252 R HA -0.073 4.267 4.340 -0.000 0.000 0.229 252 R C -0.027 175.723 176.300 -0.915 0.000 1.128 252 R CA 1.155 56.767 56.100 -0.814 0.000 0.960 252 R CB 0.166 29.635 30.300 -1.385 0.000 0.855 252 R HN 0.059 nan 8.270 nan 0.000 0.432 253 Y N 0.578 120.622 120.300 -0.427 0.000 2.491 253 Y HA 0.339 4.889 4.550 -0.000 0.000 0.334 253 Y C 0.687 176.436 175.900 -0.252 0.000 0.969 253 Y CA -0.936 56.844 58.100 -0.534 0.000 1.241 253 Y CB 1.281 39.177 38.460 -0.940 0.000 1.105 253 Y HN -0.134 nan 8.280 nan 0.000 0.503 254 R N 1.358 121.826 120.500 -0.054 0.000 2.093 254 R HA 0.015 4.355 4.340 -0.000 0.000 0.224 254 R C -0.396 175.943 176.300 0.066 0.000 1.101 254 R CA 0.594 56.694 56.100 0.000 0.000 0.979 254 R CB -0.067 30.223 30.300 -0.016 0.000 0.877 254 R HN 0.665 nan 8.270 nan 0.000 0.441 255 N N 0.923 119.700 118.700 0.127 0.000 3.044 255 N HA 0.282 5.022 4.740 -0.000 0.000 0.254 255 N C -0.791 174.894 175.510 0.291 0.000 1.253 255 N CA -0.211 52.941 53.050 0.171 0.000 0.944 255 N CB 0.988 39.563 38.487 0.147 0.000 1.217 255 N HN -0.047 nan 8.380 nan 0.000 0.498 256 I N 0.939 121.668 120.570 0.265 0.000 2.428 256 I HA 0.135 4.305 4.170 -0.000 0.000 0.289 256 I C 0.772 177.000 176.117 0.185 0.000 1.019 256 I CA -0.396 61.102 61.300 0.330 0.000 1.351 256 I CB 1.050 39.214 38.000 0.272 0.000 1.412 256 I HN 0.404 nan 8.210 nan 0.000 0.513 257 N N 3.563 122.345 118.700 0.136 0.000 2.530 257 N HA 0.259 4.999 4.740 -0.000 0.000 0.216 257 N C -0.021 175.518 175.510 0.050 0.000 1.031 257 N CA 0.278 53.368 53.050 0.066 0.000 1.063 257 N CB 0.029 38.532 38.487 0.027 0.000 1.346 257 N HN 0.658 nan 8.380 nan 0.000 0.515 258 A N 0.700 123.534 122.820 0.024 0.000 2.337 258 A HA 0.651 4.971 4.320 -0.000 0.000 0.329 258 A C -0.695 176.907 177.584 0.030 0.000 1.146 258 A CA -0.566 51.479 52.037 0.012 0.000 0.800 258 A CB 1.258 20.242 19.000 -0.026 0.000 1.220 258 A HN 0.099 nan 8.150 nan 0.000 0.472 259 V N 1.731 121.668 119.914 0.038 0.000 2.577 259 V HA 0.701 4.821 4.120 -0.000 0.000 0.303 259 V C -0.967 175.144 176.094 0.028 0.000 1.042 259 V CA -0.532 61.800 62.300 0.053 0.000 0.872 259 V CB 1.394 33.270 31.823 0.089 0.000 0.998 259 V HN 0.704 nan 8.190 nan 0.000 0.423 260 V N 8.951 128.872 119.914 0.011 0.000 2.364 260 V HA 0.481 4.600 4.120 -0.000 0.000 0.272 260 V C -1.776 174.317 176.094 -0.003 0.000 1.036 260 V CA -1.279 61.015 62.300 -0.009 0.000 0.880 260 V CB 1.199 32.997 31.823 -0.041 0.000 0.991 260 V HN 0.905 nan 8.190 nan 0.000 0.460 261 P HA 0.204 nan 4.420 nan 0.000 0.276 261 P C 0.940 178.201 177.300 -0.064 0.000 1.252 261 P CA -0.201 62.904 63.100 0.009 0.000 0.802 261 P CB 1.432 33.164 31.700 0.053 0.000 1.035 262 G N -0.074 108.648 108.800 -0.130 0.000 2.432 262 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.219 262 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.219 262 G C 0.413 174.974 174.900 -0.564 0.000 1.135 262 G CA 0.737 45.618 45.100 -0.365 0.000 0.767 262 G HN 0.620 nan 8.290 nan 0.000 0.550 263 H N -0.986 118.111 119.070 0.047 0.000 2.856 263 H HA 0.529 5.085 4.556 -0.001 0.000 0.355 263 H C 0.467 175.835 175.328 0.067 0.000 1.079 263 H CA -0.150 55.944 56.048 0.076 0.000 1.240 263 H CB 1.485 31.314 29.762 0.111 0.000 1.701 263 H HN 0.522 nan 8.280 nan 0.000 0.527 264 G N 2.180 111.080 108.800 0.168 0.000 2.434 264 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.671 264 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.671 264 G C -0.605 174.333 174.900 0.064 0.000 1.280 264 G CA -0.941 44.224 45.100 0.108 0.000 0.975 264 G HN 0.455 nan 8.290 nan 0.000 0.510 278 G N 2.421 111.227 108.800 0.010 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 -1.356 173.558 174.900 0.023 0.000 1.126 278 G CA 0.465 45.573 45.100 0.013 0.000 0.796 278 G HN 0.812 nan 8.290 nan 0.000 0.631 279 D N -1.516 118.905 120.400 0.034 0.000 2.846 279 D HA 0.237 4.877 4.640 -0.000 0.000 0.273 279 D C 0.999 177.340 176.300 0.068 0.000 1.145 279 D CA -0.715 53.315 54.000 0.049 0.000 1.091 279 D CB 0.962 41.787 40.800 0.041 0.000 1.364 279 D HN 0.386 nan 8.370 nan 0.000 0.613 280 K N -0.659 119.787 120.400 0.077 0.000 2.360 280 K HA -0.036 4.284 4.320 -0.000 0.000 0.201 280 K C 1.729 178.375 176.600 0.077 0.000 1.046 280 K CA 1.268 57.606 56.287 0.086 0.000 0.945 280 K CB -0.764 31.788 32.500 0.086 0.000 0.750 280 K HN 0.507 nan 8.250 nan 0.000 0.464 281 G N 0.924 109.762 108.800 0.064 0.000 2.498 281 G HA2 -0.183 3.776 3.960 -0.000 0.000 0.219 281 G HA3 -0.183 3.776 3.960 -0.000 0.000 0.219 281 G C 1.307 176.262 174.900 0.092 0.000 1.119 281 G CA 0.321 45.458 45.100 0.062 0.000 0.766 281 G HN 0.224 nan 8.290 nan 0.000 0.552 282 L N -0.349 120.931 121.223 0.096 0.000 2.156 282 L HA 0.108 4.448 4.340 -0.000 0.000 0.208 282 L C 2.739 179.699 176.870 0.150 0.000 1.095 282 L CA 0.317 55.239 54.840 0.137 0.000 0.770 282 L CB -0.211 41.913 42.059 0.110 0.000 0.914 282 L HN 0.207 nan 8.230 nan 0.000 0.439 283 L N -0.649 120.644 121.223 0.116 0.000 2.109 283 L HA -0.171 4.169 4.340 -0.000 0.000 0.207 283 L C 2.410 179.324 176.870 0.073 0.000 1.086 283 L CA 0.923 55.825 54.840 0.102 0.000 0.760 283 L CB -0.306 41.815 42.059 0.104 0.000 0.910 283 L HN 0.261 nan 8.230 nan 0.000 0.437 284 L N -1.011 120.260 121.223 0.079 0.000 2.093 284 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 284 L C 2.676 179.584 176.870 0.063 0.000 1.085 284 L CA 1.036 55.911 54.840 0.058 0.000 0.755 284 L CB -0.781 41.314 42.059 0.060 0.000 0.904 284 L HN 0.320 nan 8.230 nan 0.000 0.435 285 H N 0.291 119.361 119.070 0.001 0.000 2.353 285 H HA -0.145 4.411 4.556 -0.000 0.000 0.300 285 H C 2.128 177.434 175.328 -0.036 0.000 1.090 285 H CA 2.181 58.223 56.048 -0.011 0.000 1.327 285 H CB -0.182 29.581 29.762 0.002 0.000 1.383 285 H HN 0.079 nan 8.280 nan 0.000 0.508 286 T N 0.879 115.324 114.554 -0.182 0.000 2.821 286 T HA -0.069 4.281 4.350 -0.000 0.000 0.267 286 T C 2.264 176.789 174.700 -0.292 0.000 1.046 286 T CA 1.242 63.168 62.100 -0.290 0.000 1.139 286 T CB -0.284 68.519 68.868 -0.109 0.000 0.871 286 T HN 0.239 nan 8.240 nan 0.000 0.454 287 L N 0.838 121.965 121.223 -0.161 0.000 2.131 287 L HA -0.107 4.233 4.340 -0.000 0.000 0.210 287 L C 2.481 179.261 176.870 -0.149 0.000 1.092 287 L CA 1.164 55.921 54.840 -0.138 0.000 0.759 287 L CB -0.416 41.611 42.059 -0.053 0.000 0.903 287 L HN 0.231 nan 8.230 nan 0.000 0.435 288 D N 0.190 120.502 120.400 -0.147 0.000 2.117 288 D HA -0.162 4.478 4.640 -0.000 0.000 0.198 288 D C 2.279 178.476 176.300 -0.172 0.000 0.982 288 D CA 1.127 55.054 54.000 -0.122 0.000 0.828 288 D CB 0.039 40.797 40.800 -0.069 0.000 0.967 288 D HN 0.179 nan 8.370 nan 0.000 0.464 289 L N -0.115 120.941 121.223 -0.279 0.000 2.131 289 L HA -0.105 4.234 4.340 -0.000 0.000 0.210 289 L C 2.337 179.055 176.870 -0.253 0.000 1.092 289 L CA 0.562 55.237 54.840 -0.275 0.000 0.759 289 L CB -0.313 41.522 42.059 -0.373 0.000 0.903 289 L HN 0.161 nan 8.230 nan 0.000 0.435 290 L N -0.804 120.239 121.223 -0.300 0.000 2.395 290 L HA -0.047 4.293 4.340 -0.000 0.000 0.218 290 L C 1.403 178.183 176.870 -0.150 0.000 1.130 290 L CA 0.386 55.060 54.840 -0.275 0.000 0.826 290 L CB -0.300 41.545 42.059 -0.357 0.000 0.941 290 L HN 0.159 nan 8.230 nan 0.000 0.451 291 K N 0.000 120.328 120.400 -0.120 0.000 2.780 291 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 291 K CA 0.000 56.244 56.287 -0.072 0.000 0.838 291 K CB 0.000 32.465 32.500 -0.058 0.000 1.064 291 K HN 0.000 nan 8.250 nan 0.000 0.543