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 2occ_1_C DATA FIRST_RESID 1 DATA SEQUENCE MTHQTHAYHM VNPSPWPLTG ALSALLMTSG LTMWFHFNSM TLLMIGLTTN DATA SEQUENCE MLTMYQWWRD VIRESTFQGH HTPAVQKGLR YGMILFIISE VLFFTGFFWA DATA SEQUENCE FYHSSLAPTP ELGGCWPPTG IHPLNPLEVP LLNTSVLLAS GVSITWAHHS DATA SEQUENCE LMEGDRKHML QALFITITLG VYFTLLQASE YYEAPFTISD GVYGSTFFVA DATA SEQUENCE TGFHGLHVII GSTFLIVCFF RQLKFHFTSN HHFGFEAGAW YWHFVDVVWL DATA SEQUENCE FLYVSIYWWG S 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 -0.000 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.013 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 2 T N -0.091 114.479 114.554 0.027 0.000 2.181 2 T HA -0.200 4.150 4.350 -0.000 0.000 0.548 2 T C -0.660 174.132 174.700 0.153 0.000 0.864 2 T CA 1.610 63.746 62.100 0.061 0.000 3.091 2 T CB -0.985 67.910 68.868 0.046 0.000 1.584 2 T HN 0.936 nan 8.240 nan 0.000 0.354 3 H N 1.858 120.920 119.070 -0.015 0.000 5.310 3 H HA 0.390 4.946 4.556 -0.000 0.000 0.095 3 H C 0.576 175.879 175.328 -0.041 0.000 1.316 3 H CA 0.566 56.603 56.048 -0.018 0.000 0.281 3 H CB 0.381 30.137 29.762 -0.010 0.000 1.682 3 H HN 0.834 nan 8.280 nan 0.000 0.128 4 Q N 1.076 120.810 119.800 -0.111 0.000 2.243 4 Q HA 0.342 4.682 4.340 -0.000 0.000 0.252 4 Q C -0.517 175.345 176.000 -0.231 0.000 0.909 4 Q CA -0.007 55.625 55.803 -0.286 0.000 0.922 4 Q CB 1.365 29.834 28.738 -0.447 0.000 1.215 4 Q HN 0.549 nan 8.270 nan 0.000 0.427 5 T N -0.537 113.888 114.554 -0.216 0.000 3.248 5 T HA 0.223 4.573 4.350 -0.000 0.000 0.271 5 T C -0.527 174.128 174.700 -0.076 0.000 1.005 5 T CA -0.324 61.708 62.100 -0.113 0.000 0.902 5 T CB -0.560 68.287 68.868 -0.034 0.000 1.102 5 T HN 0.819 nan 8.240 nan 0.000 0.548 6 H N -1.517 117.564 119.070 0.017 0.000 2.771 6 H HA 0.823 5.379 4.556 -0.000 0.000 0.367 6 H C 0.642 175.926 175.328 -0.073 0.000 1.172 6 H CA -1.146 54.901 56.048 -0.002 0.000 1.186 6 H CB 1.238 31.063 29.762 0.104 0.000 1.790 6 H HN -0.023 nan 8.280 nan 0.000 0.556 7 A N 0.873 123.675 122.820 -0.030 0.000 2.278 7 A HA 0.159 4.479 4.320 -0.000 0.000 0.212 7 A C -0.538 176.957 177.584 -0.148 0.000 1.213 7 A CA -0.227 51.724 52.037 -0.142 0.000 0.840 7 A CB -1.014 17.841 19.000 -0.241 0.000 0.866 7 A HN 0.514 nan 8.150 nan 0.000 0.489 8 Y N -0.899 119.674 120.300 0.455 0.000 2.326 8 Y HA 0.424 4.974 4.550 -0.000 0.000 0.324 8 Y C 0.724 176.831 175.900 0.344 0.000 1.291 8 Y CA -0.821 57.435 58.100 0.261 0.000 1.348 8 Y CB 0.301 38.752 38.460 -0.015 0.000 1.294 8 Y HN 0.330 nan 8.280 nan 0.000 0.525 9 H N 2.975 122.227 119.070 0.304 0.000 2.594 9 H HA 0.336 4.892 4.556 -0.000 0.000 0.304 9 H C -1.078 174.308 175.328 0.095 0.000 1.068 9 H CA -1.282 54.865 56.048 0.165 0.000 1.308 9 H CB 0.345 30.193 29.762 0.143 0.000 1.409 9 H HN 0.398 nan 8.280 nan 0.000 0.460 10 M N 6.853 126.544 119.600 0.152 0.000 2.069 10 M HA 0.119 4.599 4.480 -0.000 0.000 0.349 10 M C -0.126 176.036 176.300 -0.229 0.000 1.194 10 M CA -0.830 54.448 55.300 -0.036 0.000 1.081 10 M CB 0.507 33.146 32.600 0.065 0.000 1.500 10 M HN 0.431 nan 8.290 nan 0.000 0.438 11 V N 4.873 124.539 119.914 -0.413 0.000 2.649 11 V HA 0.333 4.453 4.120 -0.000 0.000 0.292 11 V C 0.323 176.312 176.094 -0.174 0.000 1.055 11 V CA -0.596 61.472 62.300 -0.386 0.000 1.023 11 V CB 0.547 32.111 31.823 -0.431 0.000 0.992 11 V HN 0.903 nan 8.190 nan 0.000 0.480 12 N N 5.125 123.760 118.700 -0.109 0.000 2.454 12 N HA 0.264 5.004 4.740 -0.000 0.000 0.254 12 N C -2.634 172.791 175.510 -0.142 0.000 1.228 12 N CA -0.811 52.186 53.050 -0.088 0.000 0.900 12 N CB 0.114 38.571 38.487 -0.050 0.000 1.089 12 N HN 0.634 nan 8.380 nan 0.000 0.449 13 P HA -0.044 nan 4.420 nan 0.000 0.261 13 P C -0.896 176.246 177.300 -0.263 0.000 1.183 13 P CA 0.459 63.451 63.100 -0.180 0.000 0.761 13 P CB 0.598 32.212 31.700 -0.144 0.000 0.785 14 S N 3.647 119.138 115.700 -0.349 0.000 2.513 14 S HA 0.579 5.049 4.470 -0.000 0.000 0.299 14 S C -1.814 172.412 174.600 -0.623 0.000 1.087 14 S CA -1.600 56.264 58.200 -0.560 0.000 1.012 14 S CB 1.128 63.963 63.200 -0.609 0.000 1.044 14 S HN 0.279 nan 8.310 nan 0.000 0.485 15 P HA 0.180 nan 4.420 nan 0.000 0.257 15 P C 0.707 177.732 177.300 -0.459 0.000 1.241 15 P CA 0.061 62.770 63.100 -0.650 0.000 0.816 15 P CB -0.026 31.244 31.700 -0.716 0.000 1.150 16 W N 1.216 122.340 121.300 -0.294 0.000 2.342 16 W HA -0.060 4.600 4.660 -0.000 0.000 0.297 16 W C -0.635 175.745 176.519 -0.231 0.000 1.213 16 W CA 0.150 57.321 57.345 -0.290 0.000 1.251 16 W CB -2.260 26.915 29.460 -0.475 0.000 1.136 16 W HN 0.138 nan 8.180 nan 0.000 0.526 17 P HA -0.215 nan 4.420 nan 0.000 0.216 17 P C 1.927 179.268 177.300 0.069 0.000 1.153 17 P CA 1.380 64.474 63.100 -0.010 0.000 0.848 17 P CB -0.254 31.370 31.700 -0.127 0.000 0.787 18 L N -0.221 121.001 121.223 -0.002 0.000 2.027 18 L HA -0.122 4.218 4.340 -0.000 0.000 0.206 18 L C 2.116 179.028 176.870 0.070 0.000 1.074 18 L CA 2.941 57.791 54.840 0.016 0.000 0.745 18 L CB -1.413 40.626 42.059 -0.034 0.000 0.898 18 L HN 0.157 nan 8.230 nan 0.000 0.433 19 T N -3.683 110.943 114.554 0.120 0.000 2.867 19 T HA -0.066 4.284 4.350 -0.000 0.000 0.268 19 T C 1.871 176.660 174.700 0.147 0.000 1.057 19 T CA 0.893 63.086 62.100 0.154 0.000 1.136 19 T CB -0.762 68.257 68.868 0.251 0.000 0.874 19 T HN 0.396 nan 8.240 nan 0.000 0.466 20 G N 1.035 109.949 108.800 0.191 0.000 2.408 20 G HA2 0.150 4.110 3.960 -0.000 0.000 0.217 20 G HA3 0.150 4.110 3.960 -0.000 0.000 0.217 20 G C 1.881 176.850 174.900 0.114 0.000 1.150 20 G CA 0.654 45.854 45.100 0.166 0.000 0.776 20 G HN 0.719 nan 8.290 nan 0.000 0.542 21 A N 0.375 123.263 122.820 0.113 0.000 1.898 21 A HA 0.150 4.470 4.320 -0.000 0.000 0.216 21 A C 2.291 179.913 177.584 0.064 0.000 1.181 21 A CA 1.137 53.223 52.037 0.081 0.000 0.620 21 A CB -0.346 18.697 19.000 0.071 0.000 0.819 21 A HN 0.274 nan 8.150 nan 0.000 0.442 22 L N 0.165 121.426 121.223 0.064 0.000 2.093 22 L HA -0.075 4.265 4.340 -0.000 0.000 0.208 22 L C 2.714 179.614 176.870 0.051 0.000 1.085 22 L CA 1.926 56.797 54.840 0.053 0.000 0.755 22 L CB -1.105 40.984 42.059 0.051 0.000 0.904 22 L HN 0.324 nan 8.230 nan 0.000 0.435 23 S N -0.354 115.380 115.700 0.056 0.000 2.370 23 S HA -0.214 4.256 4.470 -0.000 0.000 0.226 23 S C 2.164 176.788 174.600 0.039 0.000 1.033 23 S CA 1.200 59.426 58.200 0.043 0.000 1.011 23 S CB -0.398 62.826 63.200 0.040 0.000 0.852 23 S HN 0.531 nan 8.310 nan 0.000 0.457 24 A N 1.292 124.139 122.820 0.045 0.000 1.933 24 A HA -0.060 4.260 4.320 -0.000 0.000 0.218 24 A C 2.127 179.741 177.584 0.050 0.000 1.175 24 A CA 1.463 53.528 52.037 0.047 0.000 0.628 24 A CB -0.685 18.345 19.000 0.050 0.000 0.814 24 A HN 0.433 nan 8.150 nan 0.000 0.444 25 L N -0.913 120.340 121.223 0.049 0.000 2.046 25 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 25 L C 2.050 178.950 176.870 0.049 0.000 1.077 25 L CA 1.668 56.538 54.840 0.050 0.000 0.747 25 L CB -0.515 41.571 42.059 0.046 0.000 0.896 25 L HN 0.236 nan 8.230 nan 0.000 0.432 26 L N -0.950 120.299 121.223 0.042 0.000 2.093 26 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 26 L C 2.445 179.334 176.870 0.031 0.000 1.085 26 L CA 1.846 56.707 54.840 0.036 0.000 0.755 26 L CB -0.774 41.303 42.059 0.029 0.000 0.904 26 L HN 0.306 nan 8.230 nan 0.000 0.435 27 M N -1.462 118.155 119.600 0.029 0.000 2.156 27 M HA -0.134 4.346 4.480 -0.000 0.000 0.264 27 M C 2.176 178.494 176.300 0.031 0.000 1.067 27 M CA 1.953 57.264 55.300 0.018 0.000 1.131 27 M CB -0.664 31.948 32.600 0.020 0.000 1.368 27 M HN 0.430 nan 8.290 nan 0.000 0.416 28 T N -1.500 113.086 114.554 0.053 0.000 2.732 28 T HA -0.077 4.273 4.350 -0.000 0.000 0.261 28 T C 1.911 176.662 174.700 0.085 0.000 1.040 28 T CA 1.511 63.655 62.100 0.074 0.000 1.145 28 T CB -0.812 68.108 68.868 0.086 0.000 0.866 28 T HN 0.453 nan 8.240 nan 0.000 0.427 29 S N 1.553 117.304 115.700 0.084 0.000 2.447 29 S HA 0.128 4.598 4.470 -0.000 0.000 0.233 29 S C 2.358 177.024 174.600 0.109 0.000 1.006 29 S CA 0.771 59.034 58.200 0.105 0.000 0.957 29 S CB -1.201 62.053 63.200 0.091 0.000 0.773 29 S HN 0.667 nan 8.310 nan 0.000 0.507 30 G N 1.571 110.415 108.800 0.073 0.000 2.403 30 G HA2 0.070 4.030 3.960 -0.000 0.000 0.216 30 G HA3 0.070 4.030 3.960 -0.000 0.000 0.216 30 G C 1.392 176.327 174.900 0.058 0.000 1.154 30 G CA 0.503 45.641 45.100 0.063 0.000 0.784 30 G HN 0.495 nan 8.290 nan 0.000 0.538 31 L N 0.488 121.717 121.223 0.009 0.000 2.156 31 L HA -0.037 4.303 4.340 -0.000 0.000 0.208 31 L C 3.058 179.887 176.870 -0.069 0.000 1.095 31 L CA 1.188 55.959 54.840 -0.115 0.000 0.770 31 L CB -0.272 41.694 42.059 -0.154 0.000 0.914 31 L HN 0.172 nan 8.230 nan 0.000 0.439 32 T N -0.848 113.780 114.554 0.124 0.000 2.904 32 T HA -0.188 4.162 4.350 -0.000 0.000 0.267 32 T C 1.762 176.658 174.700 0.327 0.000 1.059 32 T CA 1.131 63.399 62.100 0.280 0.000 1.137 32 T CB -0.039 68.991 68.868 0.271 0.000 0.879 32 T HN 0.115 nan 8.240 nan 0.000 0.467 33 M N -0.345 119.429 119.600 0.290 0.000 2.200 33 M HA 0.117 4.597 4.480 -0.000 0.000 0.265 33 M C 1.707 178.204 176.300 0.328 0.000 1.066 33 M CA 1.035 56.555 55.300 0.367 0.000 1.127 33 M CB -0.274 32.495 32.600 0.282 0.000 1.379 33 M HN 0.434 nan 8.290 nan 0.000 0.420 34 W N -0.228 121.090 121.300 0.029 0.000 2.407 34 W HA -0.157 4.503 4.660 -0.000 0.000 0.305 34 W C 1.581 178.136 176.519 0.060 0.000 1.196 34 W CA 1.379 58.720 57.345 -0.006 0.000 1.311 34 W CB -0.676 28.703 29.460 -0.135 0.000 1.135 34 W HN 0.171 nan 8.180 nan 0.000 0.514 35 F N -0.264 119.623 119.950 -0.106 0.000 2.161 35 F HA -0.201 4.326 4.527 -0.000 0.000 0.300 35 F C 2.572 177.990 175.800 -0.637 0.000 1.089 35 F CA 1.931 59.643 58.000 -0.480 0.000 1.282 35 F CB -1.251 37.495 39.000 -0.424 0.000 1.010 35 F HN 0.089 nan 8.300 nan 0.000 0.485 36 H N -3.145 115.868 119.070 -0.095 0.000 2.373 36 H HA 0.147 4.703 4.556 -0.000 0.000 0.290 36 H C 1.201 176.256 175.328 -0.455 0.000 0.989 36 H CA 0.578 56.377 56.048 -0.416 0.000 1.250 36 H CB -0.461 28.814 29.762 -0.812 0.000 1.477 36 H HN 0.091 nan 8.280 nan 0.000 0.551 37 F N 1.330 121.399 119.950 0.199 0.000 2.701 37 F HA 0.185 4.712 4.527 -0.000 0.000 0.295 37 F C 0.652 176.516 175.800 0.107 0.000 1.165 37 F CA -0.370 57.708 58.000 0.129 0.000 1.399 37 F CB -1.047 38.024 39.000 0.119 0.000 0.996 37 F HN 0.028 nan 8.300 nan 0.000 0.513 38 N N 1.322 120.118 118.700 0.160 0.000 2.700 38 N HA -0.252 4.488 4.740 -0.000 0.000 0.265 38 N C -0.398 175.251 175.510 0.230 0.000 0.975 38 N CA 0.608 53.743 53.050 0.143 0.000 0.800 38 N CB -0.394 38.138 38.487 0.075 0.000 0.908 38 N HN 0.266 nan 8.380 nan 0.000 0.551 39 S N 0.481 116.360 115.700 0.298 0.000 2.540 39 S HA 0.519 4.989 4.470 -0.000 0.000 0.275 39 S C 0.450 175.204 174.600 0.257 0.000 1.123 39 S CA -0.820 57.529 58.200 0.249 0.000 0.907 39 S CB 1.364 64.675 63.200 0.184 0.000 1.081 39 S HN 0.289 nan 8.310 nan 0.000 0.476 40 M N 2.644 122.331 119.600 0.144 0.000 2.333 40 M HA 0.087 4.567 4.480 -0.000 0.000 0.257 40 M C 1.430 177.719 176.300 -0.018 0.000 1.078 40 M CA 0.060 55.358 55.300 -0.005 0.000 1.005 40 M CB -0.304 32.210 32.600 -0.143 0.000 1.444 40 M HN 0.669 nan 8.290 nan 0.000 0.496 41 T N 1.950 116.520 114.554 0.027 0.000 2.635 41 T HA -0.178 4.172 4.350 -0.000 0.000 0.267 41 T C 1.753 176.458 174.700 0.008 0.000 1.040 41 T CA 1.363 63.471 62.100 0.014 0.000 1.156 41 T CB -0.236 68.650 68.868 0.029 0.000 0.863 41 T HN 0.204 nan 8.240 nan 0.000 0.430 42 L N 0.892 122.132 121.223 0.028 0.000 2.012 42 L HA 0.014 4.354 4.340 -0.000 0.000 0.210 42 L C 2.243 179.115 176.870 0.003 0.000 1.073 42 L CA 1.407 56.263 54.840 0.026 0.000 0.748 42 L CB -1.073 41.017 42.059 0.052 0.000 0.891 42 L HN 0.215 nan 8.230 nan 0.000 0.431 43 L N -1.413 119.799 121.223 -0.018 0.000 2.131 43 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 43 L C 2.240 179.064 176.870 -0.077 0.000 1.092 43 L CA 1.724 56.525 54.840 -0.065 0.000 0.759 43 L CB -0.459 41.513 42.059 -0.145 0.000 0.903 43 L HN 0.225 nan 8.230 nan 0.000 0.435 44 M N -0.928 118.629 119.600 -0.072 0.000 2.156 44 M HA -0.116 4.364 4.480 -0.000 0.000 0.264 44 M C 2.233 178.512 176.300 -0.036 0.000 1.067 44 M CA 1.295 56.556 55.300 -0.064 0.000 1.131 44 M CB -1.043 31.523 32.600 -0.055 0.000 1.368 44 M HN 0.179 nan 8.290 nan 0.000 0.416 45 I N 0.188 120.746 120.570 -0.020 0.000 2.127 45 I HA -0.178 3.992 4.170 -0.000 0.000 0.241 45 I C 2.606 178.720 176.117 -0.005 0.000 1.075 45 I CA 1.774 63.070 61.300 -0.006 0.000 1.334 45 I CB -2.327 35.676 38.000 0.005 0.000 1.040 45 I HN 0.265 nan 8.210 nan 0.000 0.405 46 G N 1.115 109.912 108.800 -0.004 0.000 2.476 46 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.218 46 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.218 46 G C 1.885 176.781 174.900 -0.007 0.000 1.164 46 G CA 0.714 45.815 45.100 0.000 0.000 0.768 46 G HN 0.349 nan 8.290 nan 0.000 0.560 47 L N 0.327 121.537 121.223 -0.023 0.000 2.083 47 L HA -0.088 4.252 4.340 -0.000 0.000 0.209 47 L C 3.203 180.061 176.870 -0.020 0.000 1.083 47 L CA 1.514 56.339 54.840 -0.025 0.000 0.752 47 L CB -0.536 41.496 42.059 -0.045 0.000 0.899 47 L HN 0.210 nan 8.230 nan 0.000 0.433 48 T N -1.428 113.114 114.554 -0.020 0.000 2.737 48 T HA -0.165 4.185 4.350 -0.000 0.000 0.265 48 T C 1.922 176.615 174.700 -0.011 0.000 1.038 48 T CA 1.893 63.982 62.100 -0.019 0.000 1.144 48 T CB -0.369 68.489 68.868 -0.018 0.000 0.866 48 T HN 0.544 nan 8.240 nan 0.000 0.434 49 T N 0.505 115.060 114.554 0.000 0.000 2.915 49 T HA -0.084 4.266 4.350 -0.000 0.000 0.269 49 T C 1.823 176.526 174.700 0.006 0.000 1.071 49 T CA 1.419 63.527 62.100 0.012 0.000 1.132 49 T CB -0.490 68.395 68.868 0.029 0.000 0.878 49 T HN 0.314 nan 8.240 nan 0.000 0.479 50 N N 0.669 119.368 118.700 -0.002 0.000 2.135 50 N HA -0.020 4.720 4.740 -0.000 0.000 0.186 50 N C 2.023 177.515 175.510 -0.031 0.000 1.027 50 N CA 1.248 54.291 53.050 -0.013 0.000 0.849 50 N CB -0.280 38.202 38.487 -0.008 0.000 1.002 50 N HN 0.213 nan 8.380 nan 0.000 0.425 51 M N 0.136 119.726 119.600 -0.018 0.000 2.117 51 M HA -0.092 4.388 4.480 -0.000 0.000 0.262 51 M C 2.035 178.330 176.300 -0.007 0.000 1.065 51 M CA 1.085 56.382 55.300 -0.005 0.000 1.114 51 M CB -1.139 31.456 32.600 -0.008 0.000 1.361 51 M HN 0.251 nan 8.290 nan 0.000 0.408 52 L N -0.485 120.721 121.223 -0.028 0.000 2.046 52 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 52 L C 2.525 179.305 176.870 -0.150 0.000 1.077 52 L CA 1.313 56.128 54.840 -0.042 0.000 0.747 52 L CB -1.013 41.025 42.059 -0.034 0.000 0.896 52 L HN 0.315 nan 8.230 nan 0.000 0.432 53 T N -0.521 113.943 114.554 -0.150 0.000 2.777 53 T HA -0.174 4.176 4.350 -0.000 0.000 0.266 53 T C 1.941 176.461 174.700 -0.300 0.000 1.040 53 T CA 1.356 63.322 62.100 -0.224 0.000 1.141 53 T CB -0.128 68.738 68.868 -0.003 0.000 0.868 53 T HN 0.215 nan 8.240 nan 0.000 0.444 54 M N -0.260 119.180 119.600 -0.266 0.000 2.132 54 M HA -0.050 4.430 4.480 -0.000 0.000 0.263 54 M C 2.201 178.360 176.300 -0.236 0.000 1.065 54 M CA 1.539 56.549 55.300 -0.483 0.000 1.122 54 M CB -0.417 32.001 32.600 -0.304 0.000 1.365 54 M HN 0.287 nan 8.290 nan 0.000 0.411 55 Y N 1.502 121.710 120.300 -0.152 0.000 2.097 55 Y HA -0.293 4.257 4.550 -0.000 0.000 0.282 55 Y C 2.259 178.079 175.900 -0.134 0.000 1.152 55 Y CA 1.972 60.038 58.100 -0.057 0.000 1.136 55 Y CB -0.560 37.855 38.460 -0.076 0.000 0.975 55 Y HN 0.234 nan 8.280 nan 0.000 0.498 56 Q N -1.153 118.313 119.800 -0.556 0.000 2.119 56 Q HA -0.226 4.114 4.340 -0.000 0.000 0.201 56 Q C 2.115 177.736 176.000 -0.631 0.000 0.972 56 Q CA 1.474 56.803 55.803 -0.790 0.000 0.847 56 Q CB -0.612 27.373 28.738 -1.254 0.000 0.903 56 Q HN 0.660 nan 8.270 nan 0.000 0.433 57 W N 0.173 120.950 121.300 -0.870 0.000 2.355 57 W HA -0.186 4.474 4.660 -0.000 0.000 0.309 57 W C 1.251 177.595 176.519 -0.293 0.000 1.206 57 W CA 1.003 58.042 57.345 -0.509 0.000 1.284 57 W CB -0.441 28.648 29.460 -0.619 0.000 1.145 57 W HN 0.299 nan 8.180 nan 0.000 0.502 58 W N 0.838 122.190 121.300 0.087 0.000 2.467 58 W HA -0.040 4.620 4.660 -0.000 0.000 0.275 58 W C 2.481 178.975 176.519 -0.041 0.000 1.239 58 W CA 1.113 58.467 57.345 0.014 0.000 1.266 58 W CB -1.157 28.245 29.460 -0.095 0.000 1.112 58 W HN 0.029 nan 8.180 nan 0.000 0.576 59 R N 0.996 121.491 120.500 -0.008 0.000 2.070 59 R HA -0.155 4.185 4.340 -0.000 0.000 0.233 59 R C 1.556 177.875 176.300 0.033 0.000 1.137 59 R CA 2.143 58.179 56.100 -0.107 0.000 0.945 59 R CB -0.501 29.557 30.300 -0.403 0.000 0.845 59 R HN -0.089 nan 8.270 nan 0.000 0.430 60 D N 0.240 120.689 120.400 0.082 0.000 2.123 60 D HA -0.141 4.499 4.640 -0.000 0.000 0.196 60 D C 1.962 178.372 176.300 0.184 0.000 0.992 60 D CA 1.287 55.383 54.000 0.159 0.000 0.833 60 D CB -0.220 40.712 40.800 0.219 0.000 0.954 60 D HN 0.106 nan 8.370 nan 0.000 0.455 61 V N 0.906 120.976 119.914 0.261 0.000 2.490 61 V HA -0.210 3.910 4.120 -0.000 0.000 0.250 61 V C 2.403 178.568 176.094 0.117 0.000 1.061 61 V CA 1.070 63.547 62.300 0.295 0.000 1.064 61 V CB -0.337 31.759 31.823 0.455 0.000 0.670 61 V HN 0.219 nan 8.190 nan 0.000 0.461 62 I N -0.626 119.968 120.570 0.039 0.000 2.286 62 I HA -0.187 3.983 4.170 -0.000 0.000 0.245 62 I C 2.726 178.605 176.117 -0.396 0.000 1.104 62 I CA 1.311 62.506 61.300 -0.175 0.000 1.397 62 I CB -0.367 37.551 38.000 -0.137 0.000 1.072 62 I HN 0.192 nan 8.210 nan 0.000 0.417 63 R N 0.878 121.279 120.500 -0.166 0.000 2.083 63 R HA -0.193 4.147 4.340 -0.000 0.000 0.237 63 R C 2.088 178.388 176.300 -0.002 0.000 1.137 63 R CA 1.656 57.753 56.100 -0.004 0.000 0.951 63 R CB -0.336 30.073 30.300 0.181 0.000 0.851 63 R HN 0.442 nan 8.270 nan 0.000 0.434 64 E N -0.089 120.134 120.200 0.038 0.000 2.268 64 E HA -0.124 4.226 4.350 -0.000 0.000 0.195 64 E C 1.890 178.416 176.600 -0.124 0.000 0.995 64 E CA 1.448 57.911 56.400 0.105 0.000 0.836 64 E CB 0.163 30.011 29.700 0.247 0.000 0.763 64 E HN 0.387 nan 8.360 nan 0.000 0.491 65 S N -0.547 114.929 115.700 -0.374 0.000 2.527 65 S HA 0.025 4.495 4.470 -0.000 0.000 0.225 65 S C 2.149 176.486 174.600 -0.439 0.000 1.046 65 S CA 0.446 58.273 58.200 -0.622 0.000 0.929 65 S CB -0.223 62.366 63.200 -1.018 0.000 0.851 65 S HN -0.013 nan 8.310 nan 0.000 0.565 66 T N 1.962 116.212 114.554 -0.506 0.000 2.770 66 T HA 0.162 4.512 4.350 -0.000 0.000 0.263 66 T C 1.219 175.758 174.700 -0.268 0.000 1.039 66 T CA 1.347 63.132 62.100 -0.524 0.000 1.142 66 T CB -0.379 67.967 68.868 -0.870 0.000 0.868 66 T HN 0.345 nan 8.240 nan 0.000 0.435 67 F N 1.265 121.088 119.950 -0.212 0.000 2.262 67 F HA 0.246 4.773 4.527 -0.000 0.000 0.292 67 F C 2.436 178.147 175.800 -0.149 0.000 1.081 67 F CA 0.203 58.106 58.000 -0.162 0.000 1.355 67 F CB -0.770 38.156 39.000 -0.123 0.000 1.069 67 F HN 0.153 nan 8.300 nan 0.000 0.506 68 Q N -0.421 119.384 119.800 0.009 0.000 2.356 68 Q HA 0.249 4.589 4.340 -0.000 0.000 0.205 68 Q C 1.437 177.233 176.000 -0.340 0.000 0.901 68 Q CA 0.488 56.211 55.803 -0.133 0.000 0.938 68 Q CB 0.377 29.077 28.738 -0.064 0.000 1.081 68 Q HN 0.477 nan 8.270 nan 0.000 0.517 69 G N 1.334 109.980 108.800 -0.256 0.000 2.179 69 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.257 69 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.257 69 G C 0.388 175.146 174.900 -0.236 0.000 1.010 69 G CA 0.509 45.470 45.100 -0.233 0.000 0.736 69 G HN 0.469 nan 8.290 nan 0.000 0.513 70 H N -0.413 118.584 119.070 -0.121 0.000 2.547 70 H HA 0.026 4.582 4.556 -0.000 0.000 0.272 70 H C 0.941 176.334 175.328 0.108 0.000 0.989 70 H CA 0.780 56.755 56.048 -0.122 0.000 1.214 70 H CB 0.209 29.649 29.762 -0.536 0.000 1.389 70 H HN 0.728 nan 8.280 nan 0.000 0.577 71 H N 2.099 121.218 119.070 0.081 0.000 2.923 71 H HA 0.068 4.624 4.556 -0.000 0.000 0.251 71 H C 0.666 176.099 175.328 0.175 0.000 1.741 71 H CA -0.455 55.693 56.048 0.166 0.000 1.387 71 H CB 0.164 30.087 29.762 0.268 0.000 1.740 71 H HN 0.229 nan 8.280 nan 0.000 0.544 72 T N -0.552 114.120 114.554 0.197 0.000 2.726 72 T HA 0.021 4.371 4.350 -0.000 0.000 0.294 72 T C -1.513 173.213 174.700 0.045 0.000 1.013 72 T CA -1.726 60.432 62.100 0.098 0.000 0.996 72 T CB 1.126 70.014 68.868 0.033 0.000 1.016 72 T HN 0.133 nan 8.240 nan 0.000 0.529 73 P HA -0.004 nan 4.420 nan 0.000 0.218 73 P C 1.590 178.868 177.300 -0.036 0.000 1.148 73 P CA 1.378 64.455 63.100 -0.039 0.000 0.822 73 P CB -0.313 31.368 31.700 -0.031 0.000 0.784 74 A N -0.750 122.044 122.820 -0.043 0.000 1.930 74 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 74 A C 2.288 179.925 177.584 0.089 0.000 1.175 74 A CA 1.619 53.650 52.037 -0.011 0.000 0.627 74 A CB -1.600 17.244 19.000 -0.261 0.000 0.815 74 A HN 0.035 nan 8.150 nan 0.000 0.443 75 V N -0.095 119.849 119.914 0.051 0.000 2.453 75 V HA -0.276 3.844 4.120 -0.000 0.000 0.247 75 V C 2.594 178.626 176.094 -0.102 0.000 1.048 75 V CA 2.105 64.435 62.300 0.049 0.000 1.049 75 V CB -0.828 31.025 31.823 0.049 0.000 0.672 75 V HN 0.629 nan 8.190 nan 0.000 0.457 76 Q N -0.300 119.417 119.800 -0.138 0.000 2.124 76 Q HA -0.233 4.107 4.340 -0.000 0.000 0.202 76 Q C 2.374 178.180 176.000 -0.322 0.000 0.977 76 Q CA 1.468 57.106 55.803 -0.274 0.000 0.850 76 Q CB -0.203 28.379 28.738 -0.260 0.000 0.901 76 Q HN 0.532 nan 8.270 nan 0.000 0.429 77 K N 0.082 120.378 120.400 -0.174 0.000 2.063 77 K HA -0.152 4.168 4.320 -0.000 0.000 0.208 77 K C 2.084 178.603 176.600 -0.135 0.000 1.048 77 K CA 1.304 57.489 56.287 -0.170 0.000 0.928 77 K CB -0.296 32.189 32.500 -0.025 0.000 0.713 77 K HN 0.298 nan 8.250 nan 0.000 0.442 78 G N 1.120 109.939 108.800 0.032 0.000 2.418 78 G HA2 -0.230 3.729 3.960 -0.000 0.000 0.217 78 G HA3 -0.230 3.729 3.960 -0.000 0.000 0.217 78 G C 1.460 176.389 174.900 0.048 0.000 1.158 78 G CA 0.555 45.746 45.100 0.152 0.000 0.771 78 G HN 0.183 nan 8.290 nan 0.000 0.545 79 L N -0.367 120.763 121.223 -0.156 0.000 2.131 79 L HA -0.033 4.307 4.340 -0.000 0.000 0.210 79 L C 3.167 179.882 176.870 -0.259 0.000 1.092 79 L CA 0.781 55.475 54.840 -0.244 0.000 0.759 79 L CB -0.295 41.455 42.059 -0.515 0.000 0.903 79 L HN 0.172 nan 8.230 nan 0.000 0.435 80 R N -1.066 119.200 120.500 -0.389 0.000 2.066 80 R HA -0.171 4.169 4.340 -0.000 0.000 0.232 80 R C 2.349 178.765 176.300 0.194 0.000 1.131 80 R CA 1.554 57.664 56.100 0.017 0.000 0.955 80 R CB -0.433 29.826 30.300 -0.068 0.000 0.851 80 R HN 0.228 nan 8.270 nan 0.000 0.432 81 Y N 0.117 120.501 120.300 0.141 0.000 2.128 81 Y HA -0.130 4.420 4.550 -0.000 0.000 0.284 81 Y C 2.618 178.619 175.900 0.167 0.000 1.154 81 Y CA 1.431 59.609 58.100 0.130 0.000 1.149 81 Y CB -1.120 37.383 38.460 0.072 0.000 0.976 81 Y HN 0.179 nan 8.280 nan 0.000 0.505 82 G N -0.656 108.343 108.800 0.332 0.000 2.440 82 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.218 82 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.218 82 G C 1.708 176.814 174.900 0.343 0.000 1.154 82 G CA 1.337 46.603 45.100 0.276 0.000 0.767 82 G HN 0.312 nan 8.290 nan 0.000 0.552 83 M N 0.361 120.223 119.600 0.436 0.000 2.132 83 M HA 0.201 4.681 4.480 -0.000 0.000 0.263 83 M C 2.347 178.954 176.300 0.512 0.000 1.065 83 M CA 1.043 56.668 55.300 0.541 0.000 1.122 83 M CB -0.361 32.668 32.600 0.715 0.000 1.365 83 M HN 0.235 nan 8.290 nan 0.000 0.411 84 I N -0.627 120.199 120.570 0.426 0.000 2.179 84 I HA -0.303 3.867 4.170 -0.000 0.000 0.242 84 I C 1.852 178.081 176.117 0.188 0.000 1.088 84 I CA 0.760 62.197 61.300 0.229 0.000 1.357 84 I CB -0.481 37.599 38.000 0.134 0.000 1.051 84 I HN 0.251 nan 8.210 nan 0.000 0.409 85 L N -0.210 121.147 121.223 0.225 0.000 2.083 85 L HA -0.224 4.116 4.340 -0.000 0.000 0.209 85 L C 2.304 179.285 176.870 0.185 0.000 1.083 85 L CA 1.782 56.725 54.840 0.172 0.000 0.752 85 L CB -1.421 40.743 42.059 0.176 0.000 0.899 85 L HN 0.211 nan 8.230 nan 0.000 0.433 86 F N 0.172 120.191 119.950 0.115 0.000 2.134 86 F HA -0.179 4.348 4.527 -0.000 0.000 0.299 86 F C 2.396 178.229 175.800 0.055 0.000 1.097 86 F CA 1.291 59.349 58.000 0.097 0.000 1.264 86 F CB -0.250 38.826 39.000 0.127 0.000 1.001 86 F HN -0.006 nan 8.300 nan 0.000 0.479 87 I N -0.035 120.463 120.570 -0.120 0.000 2.286 87 I HA -0.319 3.851 4.170 -0.000 0.000 0.248 87 I C 2.404 178.303 176.117 -0.364 0.000 1.115 87 I CA 1.319 62.377 61.300 -0.404 0.000 1.392 87 I CB -0.437 37.435 38.000 -0.213 0.000 1.065 87 I HN 0.153 nan 8.210 nan 0.000 0.418 88 I N 0.519 121.000 120.570 -0.148 0.000 2.163 88 I HA -0.344 3.826 4.170 -0.000 0.000 0.243 88 I C 2.793 178.874 176.117 -0.060 0.000 1.085 88 I CA 1.925 63.182 61.300 -0.071 0.000 1.347 88 I CB -0.389 37.604 38.000 -0.013 0.000 1.044 88 I HN 0.336 nan 8.210 nan 0.000 0.408 89 S N 0.157 115.807 115.700 -0.084 0.000 2.399 89 S HA -0.178 4.292 4.470 -0.000 0.000 0.231 89 S C 1.814 176.388 174.600 -0.042 0.000 1.022 89 S CA 0.983 59.155 58.200 -0.047 0.000 0.983 89 S CB -0.388 62.791 63.200 -0.035 0.000 0.803 89 S HN 0.432 nan 8.310 nan 0.000 0.480 90 E N 0.820 120.909 120.200 -0.184 0.000 2.106 90 E HA -0.037 4.313 4.350 -0.000 0.000 0.192 90 E C 2.238 179.048 176.600 0.350 0.000 0.984 90 E CA 1.083 57.486 56.400 0.006 0.000 0.806 90 E CB -0.348 29.201 29.700 -0.253 0.000 0.750 90 E HN 0.467 nan 8.360 nan 0.000 0.458 91 V N 1.272 121.308 119.914 0.203 0.000 2.343 91 V HA -0.236 3.884 4.120 -0.000 0.000 0.247 91 V C 2.368 178.620 176.094 0.263 0.000 1.051 91 V CA 1.251 63.742 62.300 0.318 0.000 1.036 91 V CB -0.330 31.579 31.823 0.143 0.000 0.654 91 V HN 0.154 nan 8.190 nan 0.000 0.451 92 L N -1.352 119.978 121.223 0.178 0.000 2.141 92 L HA -0.112 4.228 4.340 -0.000 0.000 0.209 92 L C 2.126 179.122 176.870 0.210 0.000 1.094 92 L CA 1.622 56.557 54.840 0.157 0.000 0.763 92 L CB -0.662 41.460 42.059 0.105 0.000 0.908 92 L HN 0.344 nan 8.230 nan 0.000 0.437 93 F N -0.390 119.594 119.950 0.056 0.000 2.075 93 F HA -0.247 4.280 4.527 -0.000 0.000 0.297 93 F C 2.156 177.965 175.800 0.015 0.000 1.113 93 F CA 1.476 59.455 58.000 -0.036 0.000 1.218 93 F CB -0.528 38.416 39.000 -0.093 0.000 0.984 93 F HN -0.027 nan 8.300 nan 0.000 0.472 94 F N 0.454 120.536 119.950 0.220 0.000 2.333 94 F HA -0.157 4.370 4.527 -0.000 0.000 0.300 94 F C 2.493 178.485 175.800 0.320 0.000 1.083 94 F CA 1.730 59.880 58.000 0.248 0.000 1.395 94 F CB -1.185 38.006 39.000 0.318 0.000 1.056 94 F HN -0.091 nan 8.300 nan 0.000 0.529 95 T N -0.941 113.824 114.554 0.352 0.000 2.867 95 T HA -0.109 4.241 4.350 -0.000 0.000 0.268 95 T C 2.370 177.225 174.700 0.259 0.000 1.057 95 T CA 1.248 63.521 62.100 0.288 0.000 1.136 95 T CB -0.790 68.170 68.868 0.154 0.000 0.874 95 T HN 0.435 nan 8.240 nan 0.000 0.466 96 G N 0.498 109.308 108.800 0.016 0.000 2.422 96 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.218 96 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.218 96 G C 1.155 175.905 174.900 -0.250 0.000 1.146 96 G CA 0.348 45.340 45.100 -0.181 0.000 0.769 96 G HN 0.458 nan 8.290 nan 0.000 0.547 97 F N -0.205 119.727 119.950 -0.030 0.000 2.259 97 F HA 0.225 4.752 4.527 -0.000 0.000 0.298 97 F C 2.202 178.011 175.800 0.014 0.000 1.088 97 F CA 0.292 58.250 58.000 -0.071 0.000 1.358 97 F CB -0.445 38.428 39.000 -0.212 0.000 1.040 97 F HN 0.056 nan 8.300 nan 0.000 0.505 98 F N -1.639 118.505 119.950 0.323 0.000 2.259 98 F HA -0.177 4.350 4.527 -0.000 0.000 0.298 98 F C 2.244 178.322 175.800 0.464 0.000 1.088 98 F CA 0.801 59.014 58.000 0.355 0.000 1.358 98 F CB -0.682 38.489 39.000 0.285 0.000 1.040 98 F HN 0.044 nan 8.300 nan 0.000 0.505 99 W N 1.383 122.867 121.300 0.307 0.000 2.354 99 W HA -0.188 4.472 4.660 -0.000 0.000 0.315 99 W C 2.414 179.029 176.519 0.159 0.000 1.206 99 W CA 2.006 59.465 57.345 0.190 0.000 1.290 99 W CB -1.083 28.408 29.460 0.052 0.000 1.152 99 W HN -0.003 nan 8.180 nan 0.000 0.489 100 A N 0.146 123.167 122.820 0.334 0.000 1.892 100 A HA -0.264 4.056 4.320 -0.000 0.000 0.218 100 A C 2.070 179.768 177.584 0.191 0.000 1.188 100 A CA 1.935 54.069 52.037 0.161 0.000 0.631 100 A CB -1.651 17.387 19.000 0.064 0.000 0.822 100 A HN 0.372 nan 8.150 nan 0.000 0.447 101 F N -0.824 119.165 119.950 0.065 0.000 2.075 101 F HA -0.192 4.335 4.527 -0.000 0.000 0.297 101 F C 2.109 177.789 175.800 -0.201 0.000 1.113 101 F CA 1.829 59.756 58.000 -0.122 0.000 1.218 101 F CB -0.544 38.304 39.000 -0.254 0.000 0.984 101 F HN 0.280 nan 8.300 nan 0.000 0.472 102 Y N -0.554 119.706 120.300 -0.066 0.000 2.274 102 Y HA -0.200 4.350 4.550 -0.000 0.000 0.290 102 Y C 2.669 178.449 175.900 -0.199 0.000 1.145 102 Y CA 1.991 59.954 58.100 -0.229 0.000 1.203 102 Y CB -1.098 37.337 38.460 -0.040 0.000 0.984 102 Y HN 0.340 nan 8.280 nan 0.000 0.533 103 H N -1.137 117.964 119.070 0.051 0.000 2.357 103 H HA -0.094 4.462 4.556 -0.000 0.000 0.301 103 H C 2.212 177.480 175.328 -0.099 0.000 1.082 103 H CA 1.903 57.981 56.048 0.050 0.000 1.342 103 H CB 0.069 29.922 29.762 0.153 0.000 1.389 103 H HN 0.095 nan 8.280 nan 0.000 0.511 104 S N -0.641 114.986 115.700 -0.122 0.000 2.377 104 S HA -0.135 4.335 4.470 -0.000 0.000 0.223 104 S C 2.273 176.538 174.600 -0.558 0.000 1.030 104 S CA 0.978 59.046 58.200 -0.220 0.000 0.970 104 S CB -0.194 62.931 63.200 -0.126 0.000 0.830 104 S HN 0.693 nan 8.310 nan 0.000 0.473 105 S N 1.589 116.592 115.700 -1.161 0.000 2.461 105 S HA 0.167 4.637 4.470 -0.000 0.000 0.228 105 S C 1.605 175.934 174.600 -0.451 0.000 1.005 105 S CA 0.459 57.769 58.200 -1.483 0.000 0.942 105 S CB -0.455 61.442 63.200 -2.172 0.000 0.776 105 S HN 0.385 nan 8.310 nan 0.000 0.514 106 L N 0.493 121.568 121.223 -0.247 0.000 2.446 106 L HA 0.372 4.712 4.340 -0.000 0.000 0.219 106 L C 1.316 178.147 176.870 -0.065 0.000 1.116 106 L CA 0.548 55.368 54.840 -0.033 0.000 0.844 106 L CB -0.088 41.961 42.059 -0.017 0.000 0.970 106 L HN 0.438 nan 8.230 nan 0.000 0.457 107 A N 0.702 123.444 122.820 -0.131 0.000 3.355 107 A HA 0.400 4.720 4.320 -0.000 0.000 0.290 107 A C -2.428 175.130 177.584 -0.042 0.000 0.973 107 A CA -0.918 51.059 52.037 -0.099 0.000 0.933 107 A CB -0.336 18.554 19.000 -0.183 0.000 1.138 107 A HN -0.110 nan 8.150 nan 0.000 0.490 108 P HA 0.106 nan 4.420 nan 0.000 0.263 108 P C 0.585 177.928 177.300 0.072 0.000 1.195 108 P CA 0.807 63.986 63.100 0.131 0.000 0.762 108 P CB 0.619 32.444 31.700 0.210 0.000 0.799 109 T N 1.420 116.019 114.554 0.075 0.000 2.828 109 T HA 0.198 4.548 4.350 -0.000 0.000 0.290 109 T C -1.685 173.034 174.700 0.032 0.000 1.019 109 T CA -1.521 60.606 62.100 0.046 0.000 1.031 109 T CB -0.013 68.886 68.868 0.052 0.000 1.001 109 T HN 0.122 nan 8.240 nan 0.000 0.531 110 P HA -0.041 nan 4.420 nan 0.000 0.216 110 P C 1.243 178.544 177.300 0.001 0.000 1.150 110 P CA 0.874 63.978 63.100 0.006 0.000 0.837 110 P CB 0.014 31.717 31.700 0.005 0.000 0.786 111 E N -1.598 118.606 120.200 0.007 0.000 2.510 111 E HA -0.091 4.259 4.350 -0.000 0.000 0.202 111 E C 1.214 177.808 176.600 -0.011 0.000 1.072 111 E CA 0.519 56.919 56.400 -0.000 0.000 0.883 111 E CB -0.621 29.084 29.700 0.008 0.000 0.818 111 E HN 0.083 nan 8.360 nan 0.000 0.548 112 L N -2.044 119.174 121.223 -0.010 0.000 2.609 112 L HA 0.333 4.673 4.340 -0.000 0.000 0.230 112 L C 1.419 178.252 176.870 -0.062 0.000 1.087 112 L CA 1.001 55.819 54.840 -0.037 0.000 0.874 112 L CB 0.649 42.707 42.059 -0.002 0.000 1.114 112 L HN 0.181 nan 8.230 nan 0.000 0.488 113 G N -1.479 107.298 108.800 -0.039 0.000 2.168 113 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.197 113 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.197 113 G C 0.996 175.877 174.900 -0.031 0.000 0.997 113 G CA -0.111 44.961 45.100 -0.047 0.000 0.658 113 G HN 0.790 nan 8.290 nan 0.000 0.513 114 G N -1.206 107.588 108.800 -0.009 0.000 2.198 114 G HA2 0.056 4.016 3.960 -0.000 0.000 0.260 114 G HA3 0.056 4.016 3.960 -0.000 0.000 0.260 114 G C 1.018 175.925 174.900 0.012 0.000 1.025 114 G CA 1.380 46.484 45.100 0.006 0.000 0.769 114 G HN 2.444 nan 8.290 nan 0.000 0.507 115 C N -3.252 116.055 119.300 0.013 0.000 3.241 115 C HA 0.889 5.349 4.460 -0.000 0.000 0.312 115 C C -0.448 174.577 174.990 0.059 0.000 1.350 115 C CA -1.743 57.285 59.018 0.016 0.000 1.415 115 C CB 1.955 29.666 27.740 -0.048 0.000 1.770 115 C HN 0.821 nan 8.230 nan 0.000 0.466 116 W N 2.989 124.213 121.300 -0.126 0.000 2.739 116 W HA 0.585 5.245 4.660 -0.000 0.000 0.331 116 W C -2.499 173.907 176.519 -0.188 0.000 1.049 116 W CA -1.516 55.744 57.345 -0.141 0.000 1.234 116 W CB 1.980 31.354 29.460 -0.144 0.000 1.404 116 W HN 0.844 nan 8.180 nan 0.000 0.477 117 P HA 0.281 nan 4.420 nan 0.000 0.274 117 P C -2.597 174.238 177.300 -0.774 0.000 1.237 117 P CA -1.099 61.327 63.100 -1.124 0.000 0.793 117 P CB 0.200 31.298 31.700 -1.004 0.000 0.977 118 P HA -0.034 nan 4.420 nan 0.000 0.266 118 P C 0.284 177.328 177.300 -0.427 0.000 1.186 118 P CA 0.338 63.142 63.100 -0.493 0.000 0.767 118 P CB -0.061 31.362 31.700 -0.461 0.000 0.820 119 T N -0.306 114.076 114.554 -0.286 0.000 2.930 119 T HA 0.371 4.721 4.350 -0.000 0.000 0.306 119 T C 1.211 175.747 174.700 -0.274 0.000 1.045 119 T CA 0.450 62.394 62.100 -0.261 0.000 1.134 119 T CB -0.201 68.566 68.868 -0.169 0.000 0.961 119 T HN 0.850 nan 8.240 nan 0.000 0.545 120 G N 2.514 111.125 108.800 -0.315 0.000 2.194 120 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.236 120 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.236 120 G C 0.028 174.721 174.900 -0.345 0.000 0.987 120 G CA -0.072 44.872 45.100 -0.260 0.000 0.635 120 G HN 0.773 nan 8.290 nan 0.000 0.520 121 I N 2.459 122.708 120.570 -0.535 0.000 2.336 121 I HA 0.372 4.542 4.170 -0.000 0.000 0.292 121 I C -0.174 175.516 176.117 -0.711 0.000 0.991 121 I CA -0.734 60.202 61.300 -0.608 0.000 1.227 121 I CB 1.008 38.423 38.000 -0.973 0.000 1.366 121 I HN 0.134 nan 8.210 nan 0.000 0.466 122 H N 6.923 125.846 119.070 -0.246 0.000 2.691 122 H HA 0.298 4.854 4.556 -0.000 0.000 0.281 122 H C -2.154 173.120 175.328 -0.091 0.000 1.121 122 H CA -1.534 54.423 56.048 -0.151 0.000 1.254 122 H CB 0.988 30.716 29.762 -0.056 0.000 1.390 122 H HN 0.337 nan 8.280 nan 0.000 0.491 123 P HA 0.049 nan 4.420 nan 0.000 0.272 123 P C 0.440 177.833 177.300 0.154 0.000 1.223 123 P CA -0.369 62.715 63.100 -0.027 0.000 0.784 123 P CB 1.592 33.233 31.700 -0.097 0.000 0.923 124 L N 1.621 122.994 121.223 0.249 0.000 2.473 124 L HA 0.135 4.475 4.340 -0.000 0.000 0.268 124 L C 1.298 178.310 176.870 0.237 0.000 1.215 124 L CA -0.177 54.818 54.840 0.259 0.000 0.823 124 L CB -0.296 41.979 42.059 0.360 0.000 1.099 124 L HN 0.430 nan 8.230 nan 0.000 0.483 125 N N 2.844 121.665 118.700 0.202 0.000 2.422 125 N HA 0.142 4.882 4.740 -0.000 0.000 0.264 125 N C -1.658 173.978 175.510 0.210 0.000 1.063 125 N CA -1.998 51.160 53.050 0.179 0.000 0.959 125 N CB 1.208 39.774 38.487 0.131 0.000 1.087 125 N HN 0.277 nan 8.380 nan 0.000 0.483 126 P HA -0.099 nan 4.420 nan 0.000 0.228 126 P C 0.944 178.336 177.300 0.152 0.000 1.151 126 P CA 0.911 64.111 63.100 0.167 0.000 0.770 126 P CB 0.450 32.142 31.700 -0.013 0.000 0.786 127 L N -1.333 119.959 121.223 0.115 0.000 2.591 127 L HA 0.108 4.448 4.340 -0.000 0.000 0.228 127 L C 1.840 178.755 176.870 0.075 0.000 1.133 127 L CA 0.337 55.227 54.840 0.082 0.000 0.880 127 L CB -0.280 41.823 42.059 0.073 0.000 1.033 127 L HN 0.020 nan 8.230 nan 0.000 0.450 128 E N -0.480 119.778 120.200 0.096 0.000 3.497 128 E HA 0.053 4.403 4.350 -0.000 0.000 0.384 128 E C 1.635 178.270 176.600 0.058 0.000 0.451 128 E CA -0.214 56.230 56.400 0.074 0.000 2.217 128 E CB 0.145 29.895 29.700 0.084 0.000 2.185 128 E HN -0.163 nan 8.360 nan 0.000 0.461 129 V N 1.878 121.826 119.914 0.057 0.000 2.324 129 V HA -0.199 3.921 4.120 -0.000 0.000 0.250 129 V C -1.107 174.985 176.094 -0.004 0.000 1.060 129 V CA 2.118 64.423 62.300 0.008 0.000 1.042 129 V CB -1.462 30.366 31.823 0.007 0.000 0.650 129 V HN 0.358 nan 8.190 nan 0.000 0.450 130 P HA -0.141 nan 4.420 nan 0.000 0.219 130 P C 1.958 179.284 177.300 0.044 0.000 1.146 130 P CA 1.267 64.423 63.100 0.094 0.000 0.808 130 P CB -0.001 31.771 31.700 0.120 0.000 0.779 131 L N -1.225 120.009 121.223 0.019 0.000 2.109 131 L HA -0.103 4.237 4.340 -0.000 0.000 0.207 131 L C 2.151 178.939 176.870 -0.136 0.000 1.086 131 L CA 1.217 55.980 54.840 -0.127 0.000 0.760 131 L CB -0.665 41.371 42.059 -0.038 0.000 0.910 131 L HN 0.024 nan 8.230 nan 0.000 0.437 132 L N -0.082 121.086 121.223 -0.092 0.000 1.976 132 L HA -0.289 4.051 4.340 -0.000 0.000 0.209 132 L C 2.287 179.060 176.870 -0.161 0.000 1.071 132 L CA 1.618 56.395 54.840 -0.106 0.000 0.746 132 L CB -0.471 41.518 42.059 -0.117 0.000 0.890 132 L HN 0.380 nan 8.230 nan 0.000 0.432 133 N N -0.497 118.062 118.700 -0.235 0.000 2.137 133 N HA -0.185 4.555 4.740 -0.000 0.000 0.190 133 N C 1.660 177.028 175.510 -0.236 0.000 1.017 133 N CA 1.959 54.812 53.050 -0.328 0.000 0.859 133 N CB -0.539 37.570 38.487 -0.630 0.000 1.002 133 N HN 0.371 nan 8.380 nan 0.000 0.428 134 T N -0.017 114.462 114.554 -0.124 0.000 2.777 134 T HA -0.100 4.250 4.350 -0.000 0.000 0.266 134 T C 2.148 176.789 174.700 -0.097 0.000 1.040 134 T CA 1.580 63.651 62.100 -0.049 0.000 1.141 134 T CB -0.299 68.393 68.868 -0.293 0.000 0.868 134 T HN 0.490 nan 8.240 nan 0.000 0.444 135 S N 1.000 116.640 115.700 -0.100 0.000 2.406 135 S HA -0.029 4.441 4.470 -0.000 0.000 0.228 135 S C 2.152 176.746 174.600 -0.009 0.000 1.020 135 S CA 0.579 58.749 58.200 -0.051 0.000 0.965 135 S CB -0.736 62.442 63.200 -0.037 0.000 0.798 135 S HN 0.272 nan 8.310 nan 0.000 0.488 136 V N 1.354 121.263 119.914 -0.008 0.000 2.358 136 V HA -0.059 4.061 4.120 -0.000 0.000 0.246 136 V C 2.535 178.653 176.094 0.041 0.000 1.047 136 V CA 1.491 63.829 62.300 0.063 0.000 1.035 136 V CB -0.735 31.128 31.823 0.066 0.000 0.658 136 V HN 0.372 nan 8.190 nan 0.000 0.452 137 L N -0.870 120.314 121.223 -0.064 0.000 2.072 137 L HA -0.050 4.290 4.340 -0.000 0.000 0.205 137 L C 2.144 178.985 176.870 -0.048 0.000 1.079 137 L CA 1.701 56.450 54.840 -0.152 0.000 0.752 137 L CB -0.607 41.197 42.059 -0.425 0.000 0.906 137 L HN 0.212 nan 8.230 nan 0.000 0.436 138 L N -1.436 119.773 121.223 -0.022 0.000 2.141 138 L HA -0.156 4.184 4.340 -0.000 0.000 0.209 138 L C 2.564 179.475 176.870 0.069 0.000 1.094 138 L CA 0.975 55.829 54.840 0.023 0.000 0.763 138 L CB -0.664 41.398 42.059 0.004 0.000 0.908 138 L HN 0.269 nan 8.230 nan 0.000 0.437 139 A N 0.021 122.881 122.820 0.067 0.000 1.933 139 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 139 A C 2.486 180.151 177.584 0.135 0.000 1.175 139 A CA 1.906 53.996 52.037 0.089 0.000 0.628 139 A CB -0.638 18.410 19.000 0.080 0.000 0.814 139 A HN 0.507 nan 8.150 nan 0.000 0.444 140 S N -0.683 115.117 115.700 0.167 0.000 2.481 140 S HA 0.108 4.578 4.470 -0.000 0.000 0.231 140 S C 1.792 176.571 174.600 0.298 0.000 0.996 140 S CA 1.109 59.451 58.200 0.236 0.000 0.942 140 S CB -0.579 62.845 63.200 0.374 0.000 0.768 140 S HN 0.606 nan 8.310 nan 0.000 0.520 141 G N 0.960 109.923 108.800 0.271 0.000 2.464 141 G HA2 0.040 4.000 3.960 -0.000 0.000 0.217 141 G HA3 0.040 4.000 3.960 -0.000 0.000 0.217 141 G C 1.302 176.394 174.900 0.321 0.000 1.138 141 G CA 0.683 45.988 45.100 0.342 0.000 0.793 141 G HN 0.462 nan 8.290 nan 0.000 0.539 142 V N 1.826 121.876 119.914 0.226 0.000 2.346 142 V HA -0.152 3.968 4.120 -0.000 0.000 0.244 142 V C 3.237 179.484 176.094 0.254 0.000 1.037 142 V CA 2.238 64.659 62.300 0.202 0.000 1.029 142 V CB -0.288 31.614 31.823 0.131 0.000 0.663 142 V HN 0.570 nan 8.190 nan 0.000 0.454 143 S N 0.034 115.882 115.700 0.247 0.000 2.399 143 S HA -0.165 4.305 4.470 -0.000 0.000 0.231 143 S C 2.045 176.783 174.600 0.231 0.000 1.022 143 S CA 1.674 60.060 58.200 0.310 0.000 0.983 143 S CB -0.652 62.691 63.200 0.238 0.000 0.803 143 S HN 0.535 nan 8.310 nan 0.000 0.480 144 I N 1.516 122.181 120.570 0.159 0.000 2.493 144 I HA -0.135 4.035 4.170 -0.000 0.000 0.254 144 I C 2.000 178.268 176.117 0.252 0.000 1.160 144 I CA 1.290 62.646 61.300 0.093 0.000 1.445 144 I CB -0.328 37.621 38.000 -0.086 0.000 1.086 144 I HN 0.314 nan 8.210 nan 0.000 0.433 145 T N -0.039 114.719 114.554 0.340 0.000 2.904 145 T HA -0.197 4.153 4.350 -0.000 0.000 0.267 145 T C 1.253 176.269 174.700 0.527 0.000 1.059 145 T CA 1.180 63.554 62.100 0.456 0.000 1.137 145 T CB -0.355 68.752 68.868 0.397 0.000 0.879 145 T HN 0.630 nan 8.240 nan 0.000 0.467 146 W N 2.723 124.144 121.300 0.201 0.000 2.381 146 W HA 0.093 4.753 4.660 -0.000 0.000 0.301 146 W C 2.405 179.026 176.519 0.169 0.000 1.205 146 W CA 0.480 57.907 57.345 0.137 0.000 1.285 146 W CB -1.048 28.444 29.460 0.054 0.000 1.133 146 W HN 0.228 nan 8.180 nan 0.000 0.521 147 A N -0.160 122.654 122.820 -0.009 0.000 1.883 147 A HA -0.313 4.007 4.320 -0.000 0.000 0.217 147 A C 2.017 179.557 177.584 -0.073 0.000 1.186 147 A CA 2.279 54.200 52.037 -0.194 0.000 0.624 147 A CB -1.541 17.427 19.000 -0.054 0.000 0.822 147 A HN 0.523 nan 8.150 nan 0.000 0.444 148 H N -0.716 118.405 119.070 0.086 0.000 2.353 148 H HA -0.149 4.407 4.556 -0.000 0.000 0.300 148 H C 1.910 177.172 175.328 -0.110 0.000 1.090 148 H CA 2.254 58.317 56.048 0.026 0.000 1.327 148 H CB -0.449 29.475 29.762 0.269 0.000 1.383 148 H HN 0.686 nan 8.280 nan 0.000 0.508 149 H N -1.071 118.002 119.070 0.005 0.000 2.395 149 H HA 0.012 4.568 4.556 -0.000 0.000 0.299 149 H C 2.532 177.844 175.328 -0.026 0.000 1.070 149 H CA 1.411 57.435 56.048 -0.040 0.000 1.356 149 H CB 0.071 29.890 29.762 0.095 0.000 1.401 149 H HN 0.209 nan 8.280 nan 0.000 0.524 150 S N 0.265 116.027 115.700 0.103 0.000 2.356 150 S HA -0.140 4.330 4.470 -0.000 0.000 0.223 150 S C 2.106 176.653 174.600 -0.088 0.000 1.032 150 S CA 1.099 59.322 58.200 0.038 0.000 1.005 150 S CB -0.353 62.816 63.200 -0.053 0.000 0.867 150 S HN 0.215 nan 8.310 nan 0.000 0.449 151 L N 1.806 122.892 121.223 -0.229 0.000 2.012 151 L HA -0.011 4.329 4.340 -0.000 0.000 0.210 151 L C 2.126 178.881 176.870 -0.192 0.000 1.073 151 L CA 1.859 56.512 54.840 -0.311 0.000 0.748 151 L CB -0.653 41.026 42.059 -0.633 0.000 0.891 151 L HN 0.318 nan 8.230 nan 0.000 0.431 152 M N -1.217 118.259 119.600 -0.206 0.000 2.374 152 M HA -0.158 4.322 4.480 -0.000 0.000 0.264 152 M C 1.509 177.790 176.300 -0.031 0.000 1.067 152 M CA 1.340 56.582 55.300 -0.098 0.000 1.103 152 M CB -0.274 32.204 32.600 -0.203 0.000 1.402 152 M HN 0.307 nan 8.290 nan 0.000 0.444 153 E N -0.259 119.928 120.200 -0.021 0.000 2.479 153 E HA 0.115 4.465 4.350 -0.000 0.000 0.193 153 E C 1.067 177.678 176.600 0.018 0.000 1.049 153 E CA 0.223 56.636 56.400 0.022 0.000 0.870 153 E CB 0.233 29.971 29.700 0.062 0.000 0.944 153 E HN 0.642 nan 8.360 nan 0.000 0.492 154 G N 2.437 111.236 108.800 -0.002 0.000 2.148 154 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.254 154 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.254 154 G C -0.067 174.823 174.900 -0.017 0.000 0.981 154 G CA 0.280 45.380 45.100 0.001 0.000 0.670 154 G HN 0.298 nan 8.290 nan 0.000 0.528 155 D N 0.190 120.574 120.400 -0.027 0.000 2.422 155 D HA 0.293 4.933 4.640 -0.000 0.000 0.227 155 D C 1.562 177.796 176.300 -0.111 0.000 1.190 155 D CA -0.504 53.465 54.000 -0.052 0.000 0.905 155 D CB 0.333 41.142 40.800 0.016 0.000 1.034 155 D HN 0.409 nan 8.370 nan 0.000 0.507 156 R N 3.908 124.329 120.500 -0.131 0.000 2.073 156 R HA -0.158 4.182 4.340 -0.000 0.000 0.234 156 R C 1.879 178.052 176.300 -0.213 0.000 1.134 156 R CA 1.270 57.256 56.100 -0.189 0.000 0.952 156 R CB 0.098 30.283 30.300 -0.192 0.000 0.850 156 R HN 0.294 nan 8.270 nan 0.000 0.433 157 K N -0.437 119.840 120.400 -0.206 0.000 2.032 157 K HA -0.208 4.112 4.320 -0.000 0.000 0.209 157 K C 1.851 178.385 176.600 -0.111 0.000 1.048 157 K CA 2.053 58.225 56.287 -0.192 0.000 0.927 157 K CB -0.215 32.145 32.500 -0.233 0.000 0.712 157 K HN 0.491 nan 8.250 nan 0.000 0.441 158 H N -0.635 118.378 119.070 -0.095 0.000 2.395 158 H HA -0.065 4.491 4.556 -0.000 0.000 0.299 158 H C 2.184 177.258 175.328 -0.423 0.000 1.070 158 H CA 0.975 56.933 56.048 -0.149 0.000 1.356 158 H CB 0.122 29.933 29.762 0.081 0.000 1.401 158 H HN 0.200 nan 8.280 nan 0.000 0.524 159 M N 0.707 120.175 119.600 -0.220 0.000 2.086 159 M HA -0.153 4.327 4.480 -0.000 0.000 0.261 159 M C 1.855 177.975 176.300 -0.299 0.000 1.067 159 M CA 1.293 56.391 55.300 -0.337 0.000 1.116 159 M CB -0.332 32.076 32.600 -0.321 0.000 1.348 159 M HN 0.271 nan 8.290 nan 0.000 0.407 160 L N 0.649 121.730 121.223 -0.238 0.000 2.083 160 L HA -0.194 4.146 4.340 -0.000 0.000 0.209 160 L C 2.534 179.406 176.870 0.003 0.000 1.083 160 L CA 1.826 56.572 54.840 -0.157 0.000 0.752 160 L CB -1.324 40.588 42.059 -0.244 0.000 0.899 160 L HN 0.492 nan 8.230 nan 0.000 0.433 161 Q N -1.221 118.521 119.800 -0.097 0.000 2.046 161 Q HA -0.161 4.179 4.340 -0.000 0.000 0.200 161 Q C 2.172 178.067 176.000 -0.174 0.000 0.975 161 Q CA 1.653 57.424 55.803 -0.054 0.000 0.836 161 Q CB 0.003 28.742 28.738 0.002 0.000 0.896 161 Q HN 0.494 nan 8.270 nan 0.000 0.428 162 A N 0.869 123.303 122.820 -0.643 0.000 1.933 162 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 162 A C 2.021 179.452 177.584 -0.257 0.000 1.175 162 A CA 0.919 52.507 52.037 -0.749 0.000 0.628 162 A CB -0.704 17.498 19.000 -1.330 0.000 0.814 162 A HN 0.514 nan 8.150 nan 0.000 0.444 163 L N -1.911 119.216 121.223 -0.160 0.000 2.093 163 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 163 L C 2.402 179.239 176.870 -0.054 0.000 1.085 163 L CA 1.552 56.370 54.840 -0.037 0.000 0.755 163 L CB -0.322 41.807 42.059 0.117 0.000 0.904 163 L HN 0.520 nan 8.230 nan 0.000 0.435 164 F N 0.764 120.633 119.950 -0.135 0.000 2.102 164 F HA -0.239 4.288 4.527 -0.000 0.000 0.298 164 F C 2.224 177.910 175.800 -0.189 0.000 1.105 164 F CA 1.599 59.449 58.000 -0.249 0.000 1.239 164 F CB -0.224 38.675 39.000 -0.167 0.000 0.991 164 F HN -0.058 nan 8.300 nan 0.000 0.474 165 I N -0.401 120.082 120.570 -0.145 0.000 2.208 165 I HA -0.351 3.819 4.170 -0.000 0.000 0.245 165 I C 2.237 178.235 176.117 -0.199 0.000 1.097 165 I CA 1.808 63.014 61.300 -0.156 0.000 1.363 165 I CB -0.906 37.130 38.000 0.059 0.000 1.051 165 I HN 0.150 nan 8.210 nan 0.000 0.413 166 T N 1.185 115.629 114.554 -0.183 0.000 2.684 166 T HA -0.157 4.193 4.350 -0.000 0.000 0.267 166 T C 1.903 176.404 174.700 -0.331 0.000 1.036 166 T CA 1.505 63.473 62.100 -0.220 0.000 1.148 166 T CB -0.275 68.408 68.868 -0.308 0.000 0.863 166 T HN 0.256 nan 8.240 nan 0.000 0.436 167 I N 1.573 121.892 120.570 -0.419 0.000 2.252 167 I HA -0.184 3.986 4.170 -0.000 0.000 0.245 167 I C 3.018 178.929 176.117 -0.342 0.000 1.102 167 I CA 1.647 62.688 61.300 -0.432 0.000 1.385 167 I CB -0.763 36.954 38.000 -0.472 0.000 1.064 167 I HN 0.411 nan 8.210 nan 0.000 0.414 168 T N -0.200 114.081 114.554 -0.454 0.000 2.833 168 T HA -0.114 4.236 4.350 -0.000 0.000 0.269 168 T C 1.876 176.511 174.700 -0.109 0.000 1.054 168 T CA 0.960 62.854 62.100 -0.343 0.000 1.135 168 T CB -0.586 67.991 68.868 -0.485 0.000 0.869 168 T HN 0.270 nan 8.240 nan 0.000 0.466 169 L N 0.776 121.964 121.223 -0.059 0.000 2.093 169 L HA 0.133 4.473 4.340 -0.000 0.000 0.208 169 L C 3.172 180.168 176.870 0.211 0.000 1.085 169 L CA 1.308 56.222 54.840 0.123 0.000 0.755 169 L CB -0.924 41.205 42.059 0.117 0.000 0.904 169 L HN 0.502 nan 8.230 nan 0.000 0.435 170 G N -0.726 108.176 108.800 0.170 0.000 2.408 170 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.217 170 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.217 170 G C 1.576 176.612 174.900 0.227 0.000 1.150 170 G CA 0.695 45.982 45.100 0.311 0.000 0.776 170 G HN 0.178 nan 8.290 nan 0.000 0.542 171 V N -0.138 119.847 119.914 0.118 0.000 2.427 171 V HA -0.143 3.977 4.120 -0.000 0.000 0.248 171 V C 2.270 178.464 176.094 0.167 0.000 1.051 171 V CA 1.430 63.791 62.300 0.103 0.000 1.048 171 V CB -0.634 31.199 31.823 0.017 0.000 0.666 171 V HN 0.448 nan 8.190 nan 0.000 0.456 172 Y N 0.554 120.865 120.300 0.019 0.000 2.165 172 Y HA -0.293 4.257 4.550 -0.000 0.000 0.286 172 Y C 2.260 178.178 175.900 0.029 0.000 1.155 172 Y CA 1.612 59.716 58.100 0.007 0.000 1.164 172 Y CB -0.721 37.735 38.460 -0.006 0.000 0.978 172 Y HN 0.322 nan 8.280 nan 0.000 0.513 173 F N 0.397 120.273 119.950 -0.124 0.000 2.134 173 F HA -0.177 4.350 4.527 -0.000 0.000 0.299 173 F C 2.211 177.880 175.800 -0.218 0.000 1.097 173 F CA 2.302 60.131 58.000 -0.284 0.000 1.264 173 F CB -0.817 38.027 39.000 -0.260 0.000 1.001 173 F HN -0.045 nan 8.300 nan 0.000 0.479 174 T N 1.591 116.264 114.554 0.198 0.000 2.746 174 T HA -0.156 4.194 4.350 -0.000 0.000 0.267 174 T C 2.143 176.796 174.700 -0.077 0.000 1.039 174 T CA 1.767 63.921 62.100 0.089 0.000 1.142 174 T CB -0.438 68.513 68.868 0.138 0.000 0.866 174 T HN 0.250 nan 8.240 nan 0.000 0.444 175 L N 0.237 121.428 121.223 -0.054 0.000 2.027 175 L HA 0.014 4.354 4.340 -0.000 0.000 0.206 175 L C 2.487 179.270 176.870 -0.144 0.000 1.074 175 L CA 1.006 55.809 54.840 -0.062 0.000 0.745 175 L CB -0.586 41.483 42.059 0.017 0.000 0.898 175 L HN 0.233 nan 8.230 nan 0.000 0.433 176 L N -0.497 120.568 121.223 -0.264 0.000 2.042 176 L HA -0.262 4.078 4.340 -0.000 0.000 0.210 176 L C 2.682 179.361 176.870 -0.319 0.000 1.076 176 L CA 1.194 55.838 54.840 -0.328 0.000 0.749 176 L CB -0.388 41.347 42.059 -0.540 0.000 0.893 176 L HN 0.300 nan 8.230 nan 0.000 0.432 177 Q N -0.199 119.317 119.800 -0.473 0.000 2.167 177 Q HA -0.120 4.220 4.340 -0.000 0.000 0.202 177 Q C 2.164 177.976 176.000 -0.313 0.000 0.970 177 Q CA 1.661 57.198 55.803 -0.444 0.000 0.855 177 Q CB -0.131 28.228 28.738 -0.632 0.000 0.911 177 Q HN 0.452 nan 8.270 nan 0.000 0.438 178 A N -0.505 122.175 122.820 -0.234 0.000 1.930 178 A HA -0.165 4.154 4.320 -0.000 0.000 0.217 178 A C 2.217 179.823 177.584 0.036 0.000 1.175 178 A CA 1.755 53.719 52.037 -0.121 0.000 0.627 178 A CB -1.077 17.881 19.000 -0.071 0.000 0.815 178 A HN 0.469 nan 8.150 nan 0.000 0.443 179 S N -0.375 115.332 115.700 0.013 0.000 2.353 179 S HA -0.214 4.256 4.470 -0.000 0.000 0.222 179 S C 1.912 176.613 174.600 0.169 0.000 1.035 179 S CA 1.678 59.927 58.200 0.082 0.000 1.025 179 S CB -0.445 62.771 63.200 0.026 0.000 0.902 179 S HN 0.541 nan 8.310 nan 0.000 0.440 180 E N 0.086 120.374 120.200 0.147 0.000 2.085 180 E HA -0.134 4.216 4.350 -0.000 0.000 0.194 180 E C 1.938 178.772 176.600 0.390 0.000 0.994 180 E CA 1.232 57.777 56.400 0.241 0.000 0.801 180 E CB -0.581 29.278 29.700 0.265 0.000 0.743 180 E HN 0.664 nan 8.360 nan 0.000 0.453 181 Y N -0.207 120.241 120.300 0.246 0.000 2.165 181 Y HA -0.243 4.307 4.550 -0.000 0.000 0.286 181 Y C 2.308 178.330 175.900 0.204 0.000 1.155 181 Y CA 0.884 59.185 58.100 0.335 0.000 1.164 181 Y CB -1.034 37.622 38.460 0.327 0.000 0.978 181 Y HN 0.178 nan 8.280 nan 0.000 0.513 182 Y N 0.945 121.371 120.300 0.211 0.000 2.263 182 Y HA -0.131 4.419 4.550 -0.000 0.000 0.292 182 Y C 2.074 177.994 175.900 0.033 0.000 1.130 182 Y CA 1.543 59.694 58.100 0.085 0.000 1.179 182 Y CB -0.014 38.485 38.460 0.065 0.000 0.998 182 Y HN 0.002 nan 8.280 nan 0.000 0.532 183 E N 0.669 120.930 120.200 0.101 0.000 2.358 183 E HA 0.074 4.424 4.350 -0.000 0.000 0.195 183 E C 0.739 177.277 176.600 -0.104 0.000 1.010 183 E CA 0.644 57.033 56.400 -0.018 0.000 0.856 183 E CB -0.513 29.228 29.700 0.069 0.000 0.795 183 E HN 0.370 nan 8.360 nan 0.000 0.504 184 A N 3.375 126.119 122.820 -0.125 0.000 2.524 184 A HA 0.102 4.422 4.320 -0.000 0.000 0.250 184 A C -1.089 176.259 177.584 -0.394 0.000 1.078 184 A CA -0.791 51.040 52.037 -0.343 0.000 0.761 184 A CB 0.141 18.820 19.000 -0.534 0.000 1.012 184 A HN -0.051 nan 8.150 nan 0.000 0.500 185 P HA 0.029 nan 4.420 nan 0.000 0.233 185 P C -0.114 177.147 177.300 -0.066 0.000 1.167 185 P CA 0.718 63.728 63.100 -0.150 0.000 0.770 185 P CB -0.186 31.493 31.700 -0.035 0.000 0.837 186 F N -0.393 119.556 119.950 -0.002 0.000 2.575 186 F HA 0.771 5.298 4.527 -0.000 0.000 0.330 186 F C 0.319 176.183 175.800 0.106 0.000 1.056 186 F CA -1.090 56.926 58.000 0.027 0.000 0.964 186 F CB 0.649 39.652 39.000 0.005 0.000 1.258 186 F HN -0.268 nan 8.300 nan 0.000 0.484 187 T N -1.592 113.113 114.554 0.252 0.000 2.773 187 T HA 0.395 4.745 4.350 -0.000 0.000 0.278 187 T C 0.574 175.376 174.700 0.170 0.000 1.011 187 T CA -0.629 61.471 62.100 0.001 0.000 1.014 187 T CB 1.422 70.220 68.868 -0.116 0.000 1.293 187 T HN 0.945 nan 8.240 nan 0.000 0.554 188 I N 1.059 121.556 120.570 -0.122 0.000 2.454 188 I HA -0.117 4.053 4.170 -0.000 0.000 0.254 188 I C 2.073 178.258 176.117 0.115 0.000 1.156 188 I CA 1.669 63.030 61.300 0.101 0.000 1.433 188 I CB -0.097 37.879 38.000 -0.041 0.000 1.082 188 I HN 0.813 nan 8.210 nan 0.000 0.432 189 S N -1.064 114.664 115.700 0.047 0.000 2.603 189 S HA 0.035 4.505 4.470 -0.000 0.000 0.220 189 S C 0.555 175.195 174.600 0.067 0.000 0.967 189 S CA -0.173 58.051 58.200 0.040 0.000 0.920 189 S CB -0.376 62.823 63.200 -0.002 0.000 0.773 189 S HN 0.319 nan 8.310 nan 0.000 0.529 190 D N 2.995 123.467 120.400 0.121 0.000 2.845 190 D HA 0.447 5.087 4.640 -0.000 0.000 0.235 190 D C 1.308 177.668 176.300 0.099 0.000 1.158 190 D CA 0.688 54.752 54.000 0.106 0.000 0.990 190 D CB -0.144 40.745 40.800 0.148 0.000 1.094 190 D HN 0.508 nan 8.370 nan 0.000 0.486 191 G N -0.099 108.750 108.800 0.081 0.000 2.641 191 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.254 191 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.254 191 G C 1.087 176.073 174.900 0.143 0.000 1.315 191 G CA -0.177 44.974 45.100 0.085 0.000 0.907 191 G HN 0.338 nan 8.290 nan 0.000 0.572 192 V N -0.088 119.927 119.914 0.168 0.000 2.626 192 V HA -0.051 4.069 4.120 -0.000 0.000 0.252 192 V C 2.192 178.497 176.094 0.351 0.000 1.067 192 V CA 2.977 65.428 62.300 0.252 0.000 1.081 192 V CB -0.752 31.246 31.823 0.292 0.000 0.686 192 V HN 0.725 nan 8.190 nan 0.000 0.468 193 Y N 1.133 121.499 120.300 0.111 0.000 2.220 193 Y HA 0.034 4.584 4.550 -0.000 0.000 0.291 193 Y C 2.256 178.197 175.900 0.068 0.000 1.129 193 Y CA 1.890 60.009 58.100 0.032 0.000 1.161 193 Y CB -0.665 37.496 38.460 -0.497 0.000 0.997 193 Y HN 0.231 nan 8.280 nan 0.000 0.522 194 G N -1.155 107.818 108.800 0.289 0.000 2.403 194 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.216 194 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.216 194 G C 1.807 176.935 174.900 0.380 0.000 1.154 194 G CA 0.890 46.225 45.100 0.391 0.000 0.784 194 G HN 0.420 nan 8.290 nan 0.000 0.538 195 S N 0.114 115.977 115.700 0.271 0.000 2.343 195 S HA -0.141 4.329 4.470 -0.000 0.000 0.219 195 S C 2.489 177.222 174.600 0.221 0.000 1.033 195 S CA 1.743 60.084 58.200 0.234 0.000 1.014 195 S CB -0.640 62.674 63.200 0.190 0.000 0.915 195 S HN 0.403 nan 8.310 nan 0.000 0.435 196 T N 1.221 115.901 114.554 0.211 0.000 2.720 196 T HA -0.110 4.240 4.350 -0.000 0.000 0.268 196 T C 1.420 176.149 174.700 0.049 0.000 1.037 196 T CA 1.419 63.629 62.100 0.184 0.000 1.144 196 T CB -0.371 68.678 68.868 0.303 0.000 0.864 196 T HN 0.389 nan 8.240 nan 0.000 0.444 197 F N 0.327 120.165 119.950 -0.187 0.000 2.098 197 F HA 0.071 4.598 4.527 -0.000 0.000 0.294 197 F C 1.635 177.244 175.800 -0.318 0.000 1.107 197 F CA 1.208 58.973 58.000 -0.392 0.000 1.234 197 F CB -0.340 38.285 39.000 -0.626 0.000 1.002 197 F HN 0.146 nan 8.300 nan 0.000 0.472 198 F N -0.022 120.068 119.950 0.232 0.000 2.293 198 F HA -0.063 4.464 4.527 -0.000 0.000 0.297 198 F C 2.434 178.232 175.800 -0.004 0.000 1.089 198 F CA 1.372 59.419 58.000 0.078 0.000 1.377 198 F CB -0.999 38.026 39.000 0.042 0.000 1.051 198 F HN 0.003 nan 8.300 nan 0.000 0.511 199 V N -1.902 118.087 119.914 0.124 0.000 2.535 199 V HA 0.054 4.174 4.120 -0.000 0.000 0.246 199 V C 2.260 178.277 176.094 -0.128 0.000 1.045 199 V CA 1.323 63.615 62.300 -0.013 0.000 1.058 199 V CB -1.232 30.604 31.823 0.023 0.000 0.689 199 V HN 0.129 nan 8.190 nan 0.000 0.461 200 A N 1.846 124.565 122.820 -0.169 0.000 1.873 200 A HA -0.155 4.165 4.320 -0.000 0.000 0.215 200 A C 2.539 180.121 177.584 -0.002 0.000 1.186 200 A CA 2.842 54.759 52.037 -0.200 0.000 0.616 200 A CB -1.369 17.443 19.000 -0.312 0.000 0.823 200 A HN 0.813 nan 8.150 nan 0.000 0.442 201 T N -3.055 111.453 114.554 -0.077 0.000 2.951 201 T HA 0.117 4.467 4.350 -0.000 0.000 0.268 201 T C 1.811 176.726 174.700 0.358 0.000 1.073 201 T CA 1.482 63.656 62.100 0.122 0.000 1.134 201 T CB -0.508 68.333 68.868 -0.045 0.000 0.884 201 T HN 0.365 nan 8.240 nan 0.000 0.479 202 G N 0.175 109.155 108.800 0.300 0.000 2.402 202 G HA2 0.000 3.960 3.960 -0.000 0.000 0.216 202 G HA3 0.000 3.960 3.960 -0.000 0.000 0.216 202 G C 1.174 176.191 174.900 0.195 0.000 1.162 202 G CA 0.269 45.551 45.100 0.303 0.000 0.777 202 G HN 0.462 nan 8.290 nan 0.000 0.539 203 F N 0.434 120.513 119.950 0.214 0.000 2.146 203 F HA 0.014 4.541 4.527 -0.000 0.000 0.298 203 F C 2.475 178.588 175.800 0.521 0.000 1.096 203 F CA 1.247 59.413 58.000 0.275 0.000 1.275 203 F CB -0.492 38.474 39.000 -0.056 0.000 1.008 203 F HN 0.258 nan 8.300 nan 0.000 0.480 204 H N -0.236 119.198 119.070 0.607 0.000 2.353 204 H HA -0.097 4.459 4.556 -0.000 0.000 0.300 204 H C 2.341 177.889 175.328 0.366 0.000 1.090 204 H CA 1.569 57.870 56.048 0.422 0.000 1.327 204 H CB -0.543 29.363 29.762 0.240 0.000 1.383 204 H HN 0.321 nan 8.280 nan 0.000 0.508 205 G N 1.276 110.333 108.800 0.427 0.000 2.422 205 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.218 205 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.218 205 G C 1.837 176.876 174.900 0.232 0.000 1.146 205 G CA 0.740 46.026 45.100 0.309 0.000 0.769 205 G HN 0.434 nan 8.290 nan 0.000 0.547 206 L N -0.079 121.331 121.223 0.311 0.000 2.093 206 L HA 0.071 4.411 4.340 -0.000 0.000 0.208 206 L C 2.490 179.546 176.870 0.309 0.000 1.085 206 L CA 1.842 56.859 54.840 0.296 0.000 0.755 206 L CB -0.592 41.673 42.059 0.343 0.000 0.904 206 L HN 0.255 nan 8.230 nan 0.000 0.435 207 H N -1.626 117.598 119.070 0.257 0.000 2.423 207 H HA -0.022 4.534 4.556 -0.000 0.000 0.297 207 H C 2.210 177.611 175.328 0.121 0.000 1.075 207 H CA 1.508 57.715 56.048 0.264 0.000 1.342 207 H CB -0.252 29.661 29.762 0.252 0.000 1.395 207 H HN 0.199 nan 8.280 nan 0.000 0.530 208 V N 0.333 120.252 119.914 0.008 0.000 2.427 208 V HA -0.182 3.938 4.120 -0.000 0.000 0.248 208 V C 2.254 178.469 176.094 0.202 0.000 1.051 208 V CA 1.478 63.743 62.300 -0.058 0.000 1.048 208 V CB -0.372 31.297 31.823 -0.257 0.000 0.666 208 V HN 0.385 nan 8.190 nan 0.000 0.456 209 I N -0.461 120.218 120.570 0.181 0.000 2.252 209 I HA -0.219 3.951 4.170 -0.000 0.000 0.245 209 I C 2.271 178.503 176.117 0.193 0.000 1.102 209 I CA 1.658 63.063 61.300 0.175 0.000 1.385 209 I CB -0.256 37.827 38.000 0.138 0.000 1.064 209 I HN 0.225 nan 8.210 nan 0.000 0.414 210 I N 0.742 121.441 120.570 0.215 0.000 2.226 210 I HA -0.215 3.955 4.170 -0.000 0.000 0.245 210 I C 2.626 178.919 176.117 0.293 0.000 1.100 210 I CA 1.648 63.066 61.300 0.196 0.000 1.374 210 I CB -0.738 37.364 38.000 0.170 0.000 1.057 210 I HN 0.262 nan 8.210 nan 0.000 0.413 211 G N -0.375 108.734 108.800 0.515 0.000 2.408 211 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.217 211 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.217 211 G C 1.757 176.869 174.900 0.353 0.000 1.150 211 G CA 0.800 46.297 45.100 0.663 0.000 0.776 211 G HN 0.331 nan 8.290 nan 0.000 0.542 212 S N 0.079 115.954 115.700 0.292 0.000 2.368 212 S HA -0.164 4.306 4.470 -0.000 0.000 0.225 212 S C 2.631 177.247 174.600 0.026 0.000 1.030 212 S CA 1.919 60.136 58.200 0.029 0.000 0.999 212 S CB -0.497 62.754 63.200 0.084 0.000 0.844 212 S HN 0.651 nan 8.310 nan 0.000 0.459 213 T N 0.658 115.272 114.554 0.099 0.000 2.951 213 T HA -0.056 4.294 4.350 -0.000 0.000 0.268 213 T C 1.590 176.371 174.700 0.135 0.000 1.073 213 T CA 0.734 62.889 62.100 0.092 0.000 1.134 213 T CB -0.440 68.475 68.868 0.078 0.000 0.884 213 T HN 0.254 nan 8.240 nan 0.000 0.479 214 F N 1.952 121.855 119.950 -0.079 0.000 2.146 214 F HA 0.194 4.721 4.527 -0.000 0.000 0.298 214 F C 1.934 177.663 175.800 -0.119 0.000 1.096 214 F CA 0.512 58.422 58.000 -0.151 0.000 1.275 214 F CB -0.897 37.986 39.000 -0.195 0.000 1.008 214 F HN 0.194 nan 8.300 nan 0.000 0.480 215 L N -0.492 120.703 121.223 -0.047 0.000 2.093 215 L HA -0.225 4.115 4.340 -0.000 0.000 0.208 215 L C 2.554 179.413 176.870 -0.018 0.000 1.085 215 L CA 1.066 55.784 54.840 -0.203 0.000 0.755 215 L CB -0.605 41.205 42.059 -0.416 0.000 0.904 215 L HN 0.087 nan 8.230 nan 0.000 0.435 216 I N -0.891 119.698 120.570 0.031 0.000 2.226 216 I HA -0.264 3.906 4.170 -0.000 0.000 0.245 216 I C 2.483 178.778 176.117 0.297 0.000 1.100 216 I CA 0.982 62.361 61.300 0.132 0.000 1.374 216 I CB -0.184 37.893 38.000 0.128 0.000 1.057 216 I HN 0.005 nan 8.210 nan 0.000 0.413 217 V N 0.327 120.392 119.914 0.252 0.000 2.287 217 V HA -0.353 3.767 4.120 -0.000 0.000 0.248 217 V C 2.550 178.795 176.094 0.253 0.000 1.053 217 V CA 2.002 64.459 62.300 0.262 0.000 1.027 217 V CB -0.561 31.383 31.823 0.202 0.000 0.646 217 V HN 0.580 nan 8.190 nan 0.000 0.447 218 C N -0.830 118.615 119.300 0.240 0.000 2.422 218 C HA -0.141 4.319 4.460 -0.000 0.000 0.279 218 C C 2.506 177.651 174.990 0.258 0.000 1.305 218 C CA 0.847 60.051 59.018 0.311 0.000 1.757 218 C CB -1.323 26.564 27.740 0.245 0.000 1.962 218 C HN 0.660 nan 8.230 nan 0.000 0.499 219 F N 0.810 120.770 119.950 0.016 0.000 2.102 219 F HA -0.098 4.429 4.527 -0.000 0.000 0.298 219 F C 1.940 177.589 175.800 -0.253 0.000 1.105 219 F CA 1.706 59.618 58.000 -0.146 0.000 1.239 219 F CB -0.533 38.316 39.000 -0.252 0.000 0.991 219 F HN 0.164 nan 8.300 nan 0.000 0.474 220 F N 0.590 120.546 119.950 0.011 0.000 2.186 220 F HA -0.051 4.476 4.527 -0.000 0.000 0.299 220 F C 2.491 178.087 175.800 -0.339 0.000 1.090 220 F CA 1.312 59.228 58.000 -0.141 0.000 1.307 220 F CB -0.674 38.328 39.000 0.005 0.000 1.019 220 F HN -0.171 nan 8.300 nan 0.000 0.489 221 R N -0.298 120.063 120.500 -0.232 0.000 2.120 221 R HA -0.200 4.140 4.340 -0.000 0.000 0.234 221 R C 2.097 177.954 176.300 -0.739 0.000 1.123 221 R CA 1.378 57.059 56.100 -0.698 0.000 0.975 221 R CB -0.420 29.493 30.300 -0.646 0.000 0.866 221 R HN 0.256 nan 8.270 nan 0.000 0.446 222 Q N 1.170 120.677 119.800 -0.489 0.000 2.123 222 Q HA -0.045 4.295 4.340 -0.000 0.000 0.199 222 Q C 1.920 177.585 176.000 -0.558 0.000 0.966 222 Q CA 1.264 56.825 55.803 -0.403 0.000 0.845 222 Q CB -0.202 28.395 28.738 -0.235 0.000 0.907 222 Q HN 0.309 nan 8.270 nan 0.000 0.439 223 L N 0.155 121.019 121.223 -0.598 0.000 2.079 223 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 223 L C 1.495 178.139 176.870 -0.378 0.000 1.081 223 L CA 1.508 56.022 54.840 -0.542 0.000 0.752 223 L CB -0.178 41.626 42.059 -0.426 0.000 0.896 223 L HN 0.226 nan 8.230 nan 0.000 0.433 224 K N -0.569 119.695 120.400 -0.227 0.000 2.469 224 K HA 0.060 4.380 4.320 -0.000 0.000 0.201 224 K C -0.227 176.599 176.600 0.377 0.000 1.028 224 K CA -0.189 56.159 56.287 0.101 0.000 1.170 224 K CB 0.184 32.688 32.500 0.007 0.000 0.874 224 K HN 0.031 nan 8.250 nan 0.000 0.507 225 F N -0.324 119.589 119.950 -0.061 0.000 3.084 225 F HA -0.326 4.201 4.527 -0.000 0.000 0.286 225 F C 1.036 176.863 175.800 0.046 0.000 0.855 225 F CA 0.656 58.651 58.000 -0.010 0.000 1.091 225 F CB -2.827 36.182 39.000 0.015 0.000 1.177 225 F HN 0.462 nan 8.300 nan 0.000 0.542 226 H N -1.920 117.061 119.070 -0.147 0.000 2.421 226 H HA -0.059 4.497 4.556 -0.000 0.000 0.298 226 H C 0.769 175.963 175.328 -0.224 0.000 1.087 226 H CA 0.696 56.586 56.048 -0.263 0.000 1.330 226 H CB 0.076 29.525 29.762 -0.522 0.000 1.388 226 H HN 0.100 nan 8.280 nan 0.000 0.526 227 F N 1.512 121.546 119.950 0.141 0.000 2.394 227 F HA 0.163 4.690 4.527 -0.000 0.000 0.340 227 F C 1.054 176.918 175.800 0.107 0.000 1.105 227 F CA -0.957 57.107 58.000 0.107 0.000 1.124 227 F CB 1.038 40.058 39.000 0.033 0.000 1.145 227 F HN -0.110 nan 8.300 nan 0.000 0.505 228 T N -2.218 112.549 114.554 0.356 0.000 2.952 228 T HA 0.313 4.663 4.350 -0.000 0.000 0.286 228 T C 1.074 175.946 174.700 0.287 0.000 1.024 228 T CA -0.164 62.081 62.100 0.243 0.000 1.029 228 T CB 1.368 70.339 68.868 0.172 0.000 1.094 228 T HN 0.559 nan 8.240 nan 0.000 0.515 229 S N 0.696 116.510 115.700 0.191 0.000 2.465 229 S HA -0.133 4.337 4.470 -0.000 0.000 0.241 229 S C 1.161 175.894 174.600 0.223 0.000 1.000 229 S CA 1.212 59.522 58.200 0.183 0.000 0.964 229 S CB -0.848 62.410 63.200 0.096 0.000 0.763 229 S HN 0.832 nan 8.310 nan 0.000 0.512 230 N N -0.790 117.986 118.700 0.127 0.000 2.257 230 N HA 0.147 4.887 4.740 -0.000 0.000 0.200 230 N C -0.167 175.226 175.510 -0.195 0.000 1.163 230 N CA -0.097 52.941 53.050 -0.021 0.000 0.891 230 N CB 0.440 38.938 38.487 0.019 0.000 1.067 230 N HN 0.483 nan 8.380 nan 0.000 0.497 231 H N 1.078 120.049 119.070 -0.165 0.000 2.792 231 H HA 0.199 4.755 4.556 -0.000 0.000 0.298 231 H C -0.834 174.489 175.328 -0.009 0.000 1.042 231 H CA -0.603 55.372 56.048 -0.121 0.000 1.300 231 H CB 0.154 29.932 29.762 0.026 0.000 1.431 231 H HN 0.227 nan 8.280 nan 0.000 0.496 232 H N 4.148 123.432 119.070 0.356 0.000 3.229 232 H HA -0.041 4.515 4.556 -0.000 0.000 0.211 232 H C -0.372 175.010 175.328 0.091 0.000 1.364 232 H CA -0.410 55.760 56.048 0.203 0.000 1.270 232 H CB -1.016 28.599 29.762 -0.244 0.000 2.309 232 H HN 0.513 nan 8.280 nan 0.000 0.520 233 F N 2.929 122.985 119.950 0.177 0.000 2.216 233 F HA 0.021 4.548 4.527 -0.000 0.000 0.300 233 F C 2.253 178.057 175.800 0.005 0.000 1.085 233 F CA 2.007 60.026 58.000 0.033 0.000 1.326 233 F CB -0.246 38.782 39.000 0.046 0.000 1.027 233 F HN 0.452 nan 8.300 nan 0.000 0.497 234 G N -0.632 108.194 108.800 0.043 0.000 2.450 234 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.220 234 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.220 234 G C 1.631 176.359 174.900 -0.287 0.000 1.130 234 G CA 0.922 46.024 45.100 0.003 0.000 0.760 234 G HN 0.479 nan 8.290 nan 0.000 0.557 235 F N 0.914 120.536 119.950 -0.546 0.000 2.335 235 F HA 0.222 4.749 4.527 -0.000 0.000 0.296 235 F C 2.511 177.841 175.800 -0.783 0.000 1.091 235 F CA 1.133 58.693 58.000 -0.733 0.000 1.399 235 F CB 0.133 38.552 39.000 -0.969 0.000 1.067 235 F HN 0.194 nan 8.300 nan 0.000 0.520 236 E N 0.384 120.137 120.200 -0.744 0.000 2.047 236 E HA -0.189 4.161 4.350 -0.000 0.000 0.191 236 E C 2.395 178.088 176.600 -1.512 0.000 0.987 236 E CA 1.035 56.792 56.400 -1.071 0.000 0.799 236 E CB -0.382 28.808 29.700 -0.850 0.000 0.752 236 E HN 0.476 nan 8.360 nan 0.000 0.449 237 A N 1.165 123.109 122.820 -1.461 0.000 1.902 237 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 237 A C 2.432 179.648 177.584 -0.614 0.000 1.181 237 A CA 1.828 53.286 52.037 -0.966 0.000 0.623 237 A CB -1.194 17.368 19.000 -0.730 0.000 0.818 237 A HN 0.375 nan 8.150 nan 0.000 0.443 238 G N -0.604 107.519 108.800 -1.128 0.000 2.440 238 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.218 238 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.218 238 G C 1.714 176.180 174.900 -0.724 0.000 1.154 238 G CA 1.496 45.737 45.100 -1.432 0.000 0.767 238 G HN 0.818 nan 8.290 nan 0.000 0.552 239 A N 0.011 122.308 122.820 -0.872 0.000 1.930 239 A HA 0.042 4.362 4.320 -0.000 0.000 0.217 239 A C 2.196 179.726 177.584 -0.090 0.000 1.175 239 A CA 1.457 53.122 52.037 -0.621 0.000 0.627 239 A CB -0.533 17.959 19.000 -0.848 0.000 0.815 239 A HN 0.443 nan 8.150 nan 0.000 0.443 240 W N -1.407 119.833 121.300 -0.099 0.000 2.381 240 W HA -0.086 4.574 4.660 -0.000 0.000 0.301 240 W C 2.148 178.796 176.519 0.215 0.000 1.205 240 W CA 0.693 58.107 57.345 0.114 0.000 1.285 240 W CB -1.597 27.929 29.460 0.110 0.000 1.133 240 W HN 0.538 nan 8.180 nan 0.000 0.521 241 Y N -0.808 119.696 120.300 0.341 0.000 2.207 241 Y HA -0.267 4.283 4.550 -0.000 0.000 0.287 241 Y C 2.566 178.708 175.900 0.403 0.000 1.156 241 Y CA 2.037 60.377 58.100 0.402 0.000 1.182 241 Y CB -0.846 37.858 38.460 0.407 0.000 0.979 241 Y HN -0.022 nan 8.280 nan 0.000 0.521 242 W N 0.300 121.651 121.300 0.085 0.000 2.388 242 W HA -0.223 4.437 4.660 -0.000 0.000 0.294 242 W C 1.678 178.140 176.519 -0.096 0.000 1.212 242 W CA 2.150 59.440 57.345 -0.092 0.000 1.271 242 W CB -0.463 28.842 29.460 -0.259 0.000 1.126 242 W HN 0.317 nan 8.180 nan 0.000 0.535 243 H N -1.424 117.742 119.070 0.160 0.000 2.462 243 H HA -0.158 4.398 4.556 -0.000 0.000 0.292 243 H C 1.912 177.247 175.328 0.011 0.000 1.049 243 H CA 1.743 57.823 56.048 0.053 0.000 1.334 243 H CB -0.522 29.322 29.762 0.136 0.000 1.404 243 H HN 0.107 nan 8.280 nan 0.000 0.544 244 F N 0.767 120.727 119.950 0.017 0.000 2.113 244 F HA -0.174 4.353 4.527 -0.000 0.000 0.297 244 F C 1.996 177.689 175.800 -0.180 0.000 1.103 244 F CA 0.874 58.830 58.000 -0.074 0.000 1.248 244 F CB -0.760 38.180 39.000 -0.100 0.000 0.999 244 F HN -0.114 nan 8.300 nan 0.000 0.475 245 V N 0.852 120.434 119.914 -0.553 0.000 2.469 245 V HA -0.288 3.832 4.120 -0.000 0.000 0.251 245 V C 2.245 178.054 176.094 -0.475 0.000 1.064 245 V CA 2.304 64.168 62.300 -0.727 0.000 1.066 245 V CB -0.779 30.612 31.823 -0.720 0.000 0.667 245 V HN 0.433 nan 8.190 nan 0.000 0.461 246 D N -0.112 120.024 120.400 -0.439 0.000 2.097 246 D HA -0.117 4.523 4.640 -0.000 0.000 0.197 246 D C 2.092 178.335 176.300 -0.094 0.000 0.984 246 D CA 1.370 55.204 54.000 -0.276 0.000 0.826 246 D CB -0.071 40.605 40.800 -0.208 0.000 0.973 246 D HN 0.249 nan 8.370 nan 0.000 0.460 247 V N 0.252 120.113 119.914 -0.089 0.000 2.343 247 V HA -0.192 3.928 4.120 -0.000 0.000 0.247 247 V C 2.759 178.863 176.094 0.017 0.000 1.051 247 V CA 1.134 63.432 62.300 -0.002 0.000 1.036 247 V CB -0.346 31.512 31.823 0.059 0.000 0.654 247 V HN 0.102 nan 8.190 nan 0.000 0.451 248 V N -0.498 119.287 119.914 -0.215 0.000 2.392 248 V HA -0.295 3.825 4.120 -0.000 0.000 0.249 248 V C 2.096 178.126 176.094 -0.108 0.000 1.059 248 V CA 2.333 64.472 62.300 -0.270 0.000 1.051 248 V CB -0.684 30.694 31.823 -0.741 0.000 0.658 248 V HN 0.809 nan 8.190 nan 0.000 0.455 249 W N 0.332 121.444 121.300 -0.314 0.000 2.358 249 W HA -0.154 4.506 4.660 -0.000 0.000 0.303 249 W C 2.087 178.524 176.519 -0.138 0.000 1.208 249 W CA 1.442 58.549 57.345 -0.396 0.000 1.274 249 W CB -0.249 28.974 29.460 -0.395 0.000 1.138 249 W HN 0.233 nan 8.180 nan 0.000 0.515 250 L N -0.194 120.948 121.223 -0.134 0.000 2.079 250 L HA -0.277 4.063 4.340 -0.000 0.000 0.210 250 L C 2.527 179.224 176.870 -0.289 0.000 1.081 250 L CA 1.643 56.343 54.840 -0.233 0.000 0.752 250 L CB -1.155 40.786 42.059 -0.196 0.000 0.896 250 L HN -0.107 nan 8.230 nan 0.000 0.433 251 F N -0.321 119.513 119.950 -0.194 0.000 2.146 251 F HA -0.176 4.351 4.527 -0.000 0.000 0.298 251 F C 2.343 178.131 175.800 -0.021 0.000 1.096 251 F CA 1.085 58.988 58.000 -0.162 0.000 1.275 251 F CB -0.312 38.459 39.000 -0.381 0.000 1.008 251 F HN -0.083 nan 8.300 nan 0.000 0.480 252 L N -1.364 119.915 121.223 0.094 0.000 1.970 252 L HA -0.297 4.043 4.340 -0.000 0.000 0.212 252 L C 2.427 179.173 176.870 -0.206 0.000 1.071 252 L CA 1.756 56.547 54.840 -0.082 0.000 0.751 252 L CB -0.908 40.914 42.059 -0.395 0.000 0.889 252 L HN 0.153 nan 8.230 nan 0.000 0.432 253 Y N 0.292 120.162 120.300 -0.717 0.000 2.114 253 Y HA -0.292 4.258 4.550 -0.000 0.000 0.282 253 Y C 2.405 178.246 175.900 -0.098 0.000 1.165 253 Y CA 1.976 59.736 58.100 -0.567 0.000 1.148 253 Y CB -0.386 37.587 38.460 -0.811 0.000 0.972 253 Y HN -0.139 nan 8.280 nan 0.000 0.504 254 V N -1.016 118.901 119.914 0.004 0.000 2.427 254 V HA -0.258 3.862 4.120 -0.000 0.000 0.248 254 V C 2.294 178.524 176.094 0.226 0.000 1.051 254 V CA 1.965 64.358 62.300 0.154 0.000 1.048 254 V CB -0.655 31.240 31.823 0.120 0.000 0.666 254 V HN 0.383 nan 8.190 nan 0.000 0.456 255 S N -0.210 115.590 115.700 0.167 0.000 2.317 255 S HA 0.079 4.549 4.470 -0.000 0.000 0.212 255 S C 1.871 176.456 174.600 -0.024 0.000 1.030 255 S CA 1.231 59.530 58.200 0.166 0.000 0.970 255 S CB -0.151 63.154 63.200 0.175 0.000 0.928 255 S HN 0.418 nan 8.310 nan 0.000 0.451 256 I N -0.168 120.186 120.570 -0.360 0.000 2.277 256 I HA -0.110 4.060 4.170 -0.000 0.000 0.243 256 I C 1.995 178.045 176.117 -0.112 0.000 1.094 256 I CA 1.328 62.298 61.300 -0.550 0.000 1.393 256 I CB -0.301 37.223 38.000 -0.794 0.000 1.078 256 I HN 0.269 nan 8.210 nan 0.000 0.417 257 Y N -1.000 119.239 120.300 -0.101 0.000 2.286 257 Y HA -0.185 4.365 4.550 -0.000 0.000 0.293 257 Y C 2.190 178.115 175.900 0.042 0.000 1.124 257 Y CA 1.250 59.343 58.100 -0.012 0.000 1.178 257 Y CB -0.234 38.144 38.460 -0.137 0.000 1.010 257 Y HN 0.204 nan 8.280 nan 0.000 0.536 258 W N -1.098 120.144 121.300 -0.096 0.000 2.768 258 W HA -0.044 4.616 4.660 -0.000 0.000 0.302 258 W C 2.183 178.739 176.519 0.062 0.000 1.080 258 W CA 0.180 57.467 57.345 -0.097 0.000 1.611 258 W CB -1.470 27.853 29.460 -0.228 0.000 1.179 258 W HN 0.180 nan 8.180 nan 0.000 0.512 259 W N 1.278 122.651 121.300 0.122 0.000 2.355 259 W HA -0.028 4.632 4.660 -0.000 0.000 0.309 259 W C 2.132 178.753 176.519 0.170 0.000 1.206 259 W CA 2.759 60.127 57.345 0.038 0.000 1.284 259 W CB -0.780 28.722 29.460 0.071 0.000 1.145 259 W HN -0.013 nan 8.180 nan 0.000 0.502 260 G N 0.350 109.429 108.800 0.464 0.000 3.155 260 G HA2 0.263 4.223 3.960 -0.000 0.000 0.213 260 G HA3 0.263 4.223 3.960 -0.000 0.000 0.213 260 G C -0.258 174.945 174.900 0.504 0.000 1.196 260 G CA 0.449 45.868 45.100 0.532 0.000 0.846 260 G HN 0.132 nan 8.290 nan 0.000 0.516 261 S N 0.000 115.826 115.700 0.210 0.000 2.498 261 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 261 S CA 0.000 58.287 58.200 0.145 0.000 1.107 261 S CB 0.000 63.319 63.200 0.198 0.000 0.593 261 S HN 0.000 nan 8.310 nan 0.000 0.517