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 1ocr_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 0.000 176.253 176.300 -0.079 0.000 1.140 1 M CA 0.000 55.278 55.300 -0.036 0.000 0.988 1 M CB 0.000 32.580 32.600 -0.034 0.000 1.302 2 T N -2.393 112.108 114.554 -0.088 0.000 2.675 2 T HA 0.563 4.913 4.350 -0.000 0.000 0.241 2 T C -0.369 174.191 174.700 -0.234 0.000 0.949 2 T CA -0.370 61.623 62.100 -0.179 0.000 1.077 2 T CB 0.371 69.206 68.868 -0.055 0.000 1.797 2 T HN 0.499 nan 8.240 nan 0.000 0.551 3 H N 1.267 120.330 119.070 -0.012 0.000 2.473 3 H HA 0.436 4.992 4.556 -0.000 0.000 0.327 3 H C 0.323 175.621 175.328 -0.050 0.000 1.105 3 H CA -0.810 55.224 56.048 -0.023 0.000 1.280 3 H CB 0.616 30.367 29.762 -0.020 0.000 1.450 3 H HN 0.561 nan 8.280 nan 0.000 0.492 4 Q N 1.268 121.074 119.800 0.009 0.000 2.352 4 Q HA 0.131 4.471 4.340 -0.000 0.000 0.260 4 Q C -0.330 175.579 176.000 -0.151 0.000 0.976 4 Q CA -0.201 55.512 55.803 -0.149 0.000 0.881 4 Q CB 0.733 29.266 28.738 -0.342 0.000 1.235 4 Q HN 0.791 nan 8.270 nan 0.000 0.419 5 T N -0.543 113.917 114.554 -0.156 0.000 3.331 5 T HA 0.233 4.583 4.350 -0.000 0.000 0.282 5 T C -0.731 173.950 174.700 -0.031 0.000 1.010 5 T CA -0.417 61.642 62.100 -0.069 0.000 0.928 5 T CB -0.519 68.348 68.868 -0.001 0.000 1.154 5 T HN 0.827 nan 8.240 nan 0.000 0.516 6 H N -1.468 117.633 119.070 0.050 0.000 2.731 6 H HA 0.819 5.375 4.556 -0.000 0.000 0.368 6 H C 0.600 175.898 175.328 -0.049 0.000 1.168 6 H CA -1.182 54.881 56.048 0.025 0.000 1.181 6 H CB 1.258 31.100 29.762 0.133 0.000 1.743 6 H HN -0.020 nan 8.280 nan 0.000 0.547 7 A N 1.328 124.144 122.820 -0.007 0.000 2.259 7 A HA 0.138 4.458 4.320 -0.000 0.000 0.208 7 A C -0.472 177.039 177.584 -0.123 0.000 1.201 7 A CA -0.144 51.823 52.037 -0.117 0.000 0.824 7 A CB -1.085 17.782 19.000 -0.222 0.000 0.838 7 A HN 0.528 nan 8.150 nan 0.000 0.485 8 Y N -1.015 119.543 120.300 0.430 0.000 2.326 8 Y HA 0.432 4.982 4.550 -0.000 0.000 0.324 8 Y C 0.747 176.850 175.900 0.339 0.000 1.291 8 Y CA -0.752 57.500 58.100 0.254 0.000 1.348 8 Y CB 0.291 38.749 38.460 -0.003 0.000 1.294 8 Y HN 0.328 nan 8.280 nan 0.000 0.525 9 H N 2.591 121.845 119.070 0.307 0.000 2.556 9 H HA 0.369 4.925 4.556 -0.000 0.000 0.310 9 H C -1.174 174.213 175.328 0.098 0.000 1.057 9 H CA -1.393 54.754 56.048 0.163 0.000 1.264 9 H CB 0.417 30.270 29.762 0.151 0.000 1.404 9 H HN 0.403 nan 8.280 nan 0.000 0.462 10 M N 6.799 126.525 119.600 0.210 0.000 2.055 10 M HA 0.133 4.613 4.480 -0.000 0.000 0.347 10 M C -0.121 176.079 176.300 -0.166 0.000 1.123 10 M CA -0.899 54.402 55.300 0.001 0.000 1.035 10 M CB 0.649 33.298 32.600 0.082 0.000 1.484 10 M HN 0.423 nan 8.290 nan 0.000 0.428 11 V N 4.916 124.608 119.914 -0.371 0.000 2.649 11 V HA 0.324 4.444 4.120 -0.000 0.000 0.292 11 V C 0.365 176.366 176.094 -0.155 0.000 1.055 11 V CA -0.545 61.550 62.300 -0.341 0.000 1.023 11 V CB 0.529 32.107 31.823 -0.409 0.000 0.992 11 V HN 0.911 nan 8.190 nan 0.000 0.480 12 N N 5.130 123.773 118.700 -0.094 0.000 2.441 12 N HA 0.237 4.977 4.740 -0.000 0.000 0.251 12 N C -2.596 172.831 175.510 -0.139 0.000 1.242 12 N CA -0.773 52.227 53.050 -0.084 0.000 0.898 12 N CB 0.071 38.527 38.487 -0.051 0.000 1.100 12 N HN 0.635 nan 8.380 nan 0.000 0.443 13 P HA -0.033 nan 4.420 nan 0.000 0.264 13 P C -0.891 176.254 177.300 -0.259 0.000 1.183 13 P CA 0.389 63.382 63.100 -0.178 0.000 0.763 13 P CB 0.673 32.285 31.700 -0.146 0.000 0.807 14 S N 2.976 118.474 115.700 -0.337 0.000 2.536 14 S HA 0.554 5.024 4.470 -0.000 0.000 0.287 14 S C -1.929 172.320 174.600 -0.585 0.000 1.101 14 S CA -1.518 56.364 58.200 -0.530 0.000 0.950 14 S CB 1.259 64.120 63.200 -0.565 0.000 1.056 14 S HN 0.271 nan 8.310 nan 0.000 0.481 15 P HA 0.143 nan 4.420 nan 0.000 0.240 15 P C 0.805 177.833 177.300 -0.453 0.000 1.190 15 P CA 0.206 62.916 63.100 -0.649 0.000 0.781 15 P CB -0.039 31.189 31.700 -0.787 0.000 0.931 16 W N 1.052 122.189 121.300 -0.271 0.000 2.342 16 W HA -0.070 4.590 4.660 -0.000 0.000 0.297 16 W C -0.629 175.775 176.519 -0.192 0.000 1.213 16 W CA 0.110 57.299 57.345 -0.259 0.000 1.251 16 W CB -2.254 26.948 29.460 -0.430 0.000 1.136 16 W HN 0.158 nan 8.180 nan 0.000 0.526 17 P HA -0.207 nan 4.420 nan 0.000 0.216 17 P C 1.950 179.299 177.300 0.081 0.000 1.153 17 P CA 1.341 64.459 63.100 0.030 0.000 0.848 17 P CB -0.254 31.393 31.700 -0.088 0.000 0.787 18 L N -0.655 120.573 121.223 0.008 0.000 1.994 18 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 18 L C 1.864 178.777 176.870 0.071 0.000 1.071 18 L CA 2.330 57.181 54.840 0.020 0.000 0.745 18 L CB -1.296 40.745 42.059 -0.030 0.000 0.892 18 L HN 0.058 nan 8.230 nan 0.000 0.431 19 T N -0.361 114.265 114.554 0.118 0.000 2.720 19 T HA -0.138 4.212 4.350 -0.000 0.000 0.268 19 T C 1.620 176.411 174.700 0.151 0.000 1.037 19 T CA 1.311 63.511 62.100 0.167 0.000 1.144 19 T CB -0.554 68.505 68.868 0.318 0.000 0.864 19 T HN 0.619 nan 8.240 nan 0.000 0.444 20 G N 0.785 109.699 108.800 0.189 0.000 2.408 20 G HA2 0.020 3.980 3.960 -0.000 0.000 0.217 20 G HA3 0.020 3.980 3.960 -0.000 0.000 0.217 20 G C 1.806 176.769 174.900 0.105 0.000 1.150 20 G CA 0.829 46.020 45.100 0.152 0.000 0.776 20 G HN 0.571 nan 8.290 nan 0.000 0.542 21 A N 0.465 123.349 122.820 0.106 0.000 1.898 21 A HA 0.105 4.425 4.320 -0.000 0.000 0.216 21 A C 2.301 179.922 177.584 0.061 0.000 1.181 21 A CA 1.231 53.314 52.037 0.076 0.000 0.620 21 A CB -0.365 18.675 19.000 0.067 0.000 0.819 21 A HN 0.278 nan 8.150 nan 0.000 0.442 22 L N 0.161 121.421 121.223 0.062 0.000 2.083 22 L HA -0.082 4.258 4.340 -0.000 0.000 0.209 22 L C 2.721 179.621 176.870 0.049 0.000 1.083 22 L CA 1.959 56.830 54.840 0.052 0.000 0.752 22 L CB -1.194 40.895 42.059 0.051 0.000 0.899 22 L HN 0.329 nan 8.230 nan 0.000 0.433 23 S N -0.352 115.380 115.700 0.053 0.000 2.370 23 S HA -0.202 4.268 4.470 -0.000 0.000 0.226 23 S C 2.162 176.784 174.600 0.037 0.000 1.033 23 S CA 1.165 59.390 58.200 0.041 0.000 1.011 23 S CB -0.361 62.861 63.200 0.037 0.000 0.852 23 S HN 0.529 nan 8.310 nan 0.000 0.457 24 A N 1.343 124.188 122.820 0.042 0.000 1.902 24 A HA -0.054 4.266 4.320 -0.000 0.000 0.217 24 A C 2.123 179.735 177.584 0.046 0.000 1.181 24 A CA 1.436 53.499 52.037 0.044 0.000 0.623 24 A CB -0.709 18.319 19.000 0.047 0.000 0.818 24 A HN 0.429 nan 8.150 nan 0.000 0.443 25 L N -0.786 120.465 121.223 0.046 0.000 2.046 25 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 25 L C 2.079 178.975 176.870 0.045 0.000 1.077 25 L CA 1.718 56.586 54.840 0.047 0.000 0.747 25 L CB -0.563 41.522 42.059 0.043 0.000 0.896 25 L HN 0.244 nan 8.230 nan 0.000 0.432 26 L N -0.982 120.264 121.223 0.038 0.000 2.093 26 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 26 L C 2.464 179.350 176.870 0.026 0.000 1.085 26 L CA 1.929 56.788 54.840 0.032 0.000 0.755 26 L CB -0.851 41.223 42.059 0.026 0.000 0.904 26 L HN 0.308 nan 8.230 nan 0.000 0.435 27 M N -1.373 118.240 119.600 0.023 0.000 2.123 27 M HA -0.145 4.335 4.480 -0.000 0.000 0.263 27 M C 2.249 178.562 176.300 0.022 0.000 1.069 27 M CA 2.060 57.367 55.300 0.012 0.000 1.133 27 M CB -0.809 31.801 32.600 0.016 0.000 1.356 27 M HN 0.430 nan 8.290 nan 0.000 0.415 28 T N -1.090 113.490 114.554 0.043 0.000 2.708 28 T HA -0.108 4.242 4.350 -0.000 0.000 0.266 28 T C 1.893 176.632 174.700 0.066 0.000 1.037 28 T CA 1.724 63.860 62.100 0.059 0.000 1.146 28 T CB -0.869 68.043 68.868 0.074 0.000 0.865 28 T HN 0.474 nan 8.240 nan 0.000 0.435 29 S N 1.485 117.227 115.700 0.070 0.000 2.428 29 S HA 0.152 4.622 4.470 -0.000 0.000 0.230 29 S C 2.387 177.040 174.600 0.089 0.000 1.014 29 S CA 0.672 58.926 58.200 0.090 0.000 0.957 29 S CB -1.176 62.075 63.200 0.085 0.000 0.784 29 S HN 0.670 nan 8.310 nan 0.000 0.499 30 G N 1.749 110.582 108.800 0.054 0.000 2.422 30 G HA2 0.028 3.988 3.960 -0.000 0.000 0.218 30 G HA3 0.028 3.988 3.960 -0.000 0.000 0.218 30 G C 1.388 176.309 174.900 0.034 0.000 1.140 30 G CA 0.562 45.688 45.100 0.043 0.000 0.775 30 G HN 0.489 nan 8.290 nan 0.000 0.545 31 L N 0.474 121.687 121.223 -0.017 0.000 2.141 31 L HA -0.051 4.289 4.340 -0.000 0.000 0.209 31 L C 3.107 179.895 176.870 -0.137 0.000 1.094 31 L CA 1.317 56.071 54.840 -0.144 0.000 0.763 31 L CB -0.352 41.597 42.059 -0.183 0.000 0.908 31 L HN 0.185 nan 8.230 nan 0.000 0.437 32 T N -0.728 113.861 114.554 0.059 0.000 2.821 32 T HA -0.134 4.216 4.350 -0.000 0.000 0.267 32 T C 1.947 176.804 174.700 0.263 0.000 1.046 32 T CA 0.968 63.193 62.100 0.208 0.000 1.139 32 T CB -0.016 68.991 68.868 0.232 0.000 0.871 32 T HN 0.115 nan 8.240 nan 0.000 0.454 33 M N -0.431 119.323 119.600 0.255 0.000 2.175 33 M HA 0.030 4.510 4.480 -0.000 0.000 0.264 33 M C 1.997 178.486 176.300 0.316 0.000 1.063 33 M CA 0.968 56.476 55.300 0.348 0.000 1.119 33 M CB -1.074 31.692 32.600 0.277 0.000 1.377 33 M HN 0.421 nan 8.290 nan 0.000 0.415 34 W N 0.753 122.059 121.300 0.010 0.000 2.379 34 W HA -0.176 4.484 4.660 -0.000 0.000 0.307 34 W C 1.917 178.468 176.519 0.054 0.000 1.200 34 W CA 1.232 58.567 57.345 -0.016 0.000 1.297 34 W CB -0.673 28.708 29.460 -0.131 0.000 1.140 34 W HN 0.066 nan 8.180 nan 0.000 0.507 35 F N -0.513 119.366 119.950 -0.117 0.000 2.216 35 F HA -0.178 4.349 4.527 -0.000 0.000 0.300 35 F C 2.536 177.963 175.800 -0.621 0.000 1.085 35 F CA 1.809 59.513 58.000 -0.494 0.000 1.326 35 F CB -1.235 37.466 39.000 -0.497 0.000 1.027 35 F HN 0.088 nan 8.300 nan 0.000 0.497 36 H N -3.416 115.602 119.070 -0.087 0.000 2.501 36 H HA 0.164 4.720 4.556 -0.000 0.000 0.281 36 H C 0.754 175.754 175.328 -0.546 0.000 0.988 36 H CA 0.547 56.339 56.048 -0.427 0.000 1.232 36 H CB -0.084 29.229 29.762 -0.749 0.000 1.455 36 H HN 0.102 nan 8.280 nan 0.000 0.501 37 F N 1.029 121.098 119.950 0.198 0.000 2.850 37 F HA 0.227 4.754 4.527 -0.000 0.000 0.306 37 F C 0.625 176.497 175.800 0.121 0.000 1.162 37 F CA -0.741 57.340 58.000 0.134 0.000 1.327 37 F CB -0.796 38.276 39.000 0.120 0.000 0.953 37 F HN -0.063 nan 8.300 nan 0.000 0.507 38 N N 1.564 120.372 118.700 0.179 0.000 2.759 38 N HA -0.255 4.485 4.740 -0.000 0.000 0.277 38 N C -0.342 175.323 175.510 0.259 0.000 0.982 38 N CA 0.656 53.813 53.050 0.178 0.000 0.833 38 N CB -0.287 38.261 38.487 0.102 0.000 0.927 38 N HN 0.288 nan 8.380 nan 0.000 0.573 39 S N 0.696 116.586 115.700 0.317 0.000 2.541 39 S HA 0.542 5.012 4.470 -0.000 0.000 0.280 39 S C 0.370 175.107 174.600 0.227 0.000 1.112 39 S CA -0.798 57.549 58.200 0.245 0.000 0.925 39 S CB 1.516 64.829 63.200 0.189 0.000 1.067 39 S HN 0.310 nan 8.310 nan 0.000 0.479 40 M N 2.674 122.337 119.600 0.105 0.000 2.313 40 M HA 0.098 4.578 4.480 -0.000 0.000 0.273 40 M C 1.377 177.655 176.300 -0.037 0.000 1.049 40 M CA 0.067 55.344 55.300 -0.039 0.000 1.004 40 M CB 0.067 32.563 32.600 -0.173 0.000 1.461 40 M HN 0.741 nan 8.290 nan 0.000 0.514 41 T N 1.419 115.980 114.554 0.012 0.000 2.607 41 T HA -0.190 4.160 4.350 -0.000 0.000 0.267 41 T C 1.639 176.338 174.700 -0.000 0.000 1.049 41 T CA 1.304 63.407 62.100 0.005 0.000 1.162 41 T CB -0.255 68.627 68.868 0.023 0.000 0.863 41 T HN 0.206 nan 8.240 nan 0.000 0.424 42 L N 0.873 122.108 121.223 0.020 0.000 2.012 42 L HA 0.001 4.341 4.340 -0.000 0.000 0.210 42 L C 2.301 179.168 176.870 -0.005 0.000 1.073 42 L CA 1.418 56.269 54.840 0.019 0.000 0.748 42 L CB -1.097 40.988 42.059 0.044 0.000 0.891 42 L HN 0.221 nan 8.230 nan 0.000 0.431 43 L N -1.347 119.859 121.223 -0.028 0.000 2.079 43 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 43 L C 2.324 179.145 176.870 -0.082 0.000 1.081 43 L CA 1.847 56.643 54.840 -0.073 0.000 0.752 43 L CB -0.503 41.463 42.059 -0.156 0.000 0.896 43 L HN 0.239 nan 8.230 nan 0.000 0.433 44 M N -0.891 118.659 119.600 -0.083 0.000 2.132 44 M HA -0.172 4.308 4.480 -0.000 0.000 0.263 44 M C 2.413 178.688 176.300 -0.041 0.000 1.065 44 M CA 1.743 57.000 55.300 -0.072 0.000 1.122 44 M CB -0.907 31.654 32.600 -0.064 0.000 1.365 44 M HN 0.310 nan 8.290 nan 0.000 0.411 45 I N -0.289 120.267 120.570 -0.024 0.000 2.179 45 I HA -0.216 3.954 4.170 -0.000 0.000 0.242 45 I C 2.587 178.701 176.117 -0.007 0.000 1.088 45 I CA 1.449 62.743 61.300 -0.009 0.000 1.357 45 I CB -1.067 36.934 38.000 0.001 0.000 1.051 45 I HN 0.325 nan 8.210 nan 0.000 0.409 46 G N 1.181 109.976 108.800 -0.007 0.000 2.476 46 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.218 46 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.218 46 G C 1.725 176.620 174.900 -0.008 0.000 1.164 46 G CA 0.696 45.795 45.100 -0.002 0.000 0.768 46 G HN 0.274 nan 8.290 nan 0.000 0.560 47 L N 0.410 121.619 121.223 -0.024 0.000 2.079 47 L HA -0.131 4.209 4.340 -0.000 0.000 0.210 47 L C 3.242 180.101 176.870 -0.018 0.000 1.081 47 L CA 1.691 56.516 54.840 -0.025 0.000 0.752 47 L CB -0.664 41.368 42.059 -0.045 0.000 0.896 47 L HN 0.231 nan 8.230 nan 0.000 0.433 48 T N -1.412 113.131 114.554 -0.018 0.000 2.701 48 T HA -0.183 4.167 4.350 -0.000 0.000 0.263 48 T C 1.904 176.600 174.700 -0.007 0.000 1.040 48 T CA 1.970 64.061 62.100 -0.015 0.000 1.147 48 T CB -0.506 68.353 68.868 -0.015 0.000 0.865 48 T HN 0.556 nan 8.240 nan 0.000 0.426 49 T N 0.747 115.303 114.554 0.003 0.000 2.881 49 T HA -0.133 4.217 4.350 -0.000 0.000 0.270 49 T C 1.837 176.541 174.700 0.006 0.000 1.068 49 T CA 1.548 63.657 62.100 0.015 0.000 1.131 49 T CB -0.584 68.303 68.868 0.032 0.000 0.871 49 T HN 0.344 nan 8.240 nan 0.000 0.479 50 N N 0.822 119.522 118.700 -0.001 0.000 2.106 50 N HA -0.056 4.684 4.740 -0.000 0.000 0.188 50 N C 2.031 177.524 175.510 -0.029 0.000 1.029 50 N CA 1.451 54.493 53.050 -0.012 0.000 0.848 50 N CB -0.298 38.185 38.487 -0.007 0.000 1.007 50 N HN 0.250 nan 8.380 nan 0.000 0.423 51 M N 0.087 119.679 119.600 -0.014 0.000 2.117 51 M HA -0.087 4.393 4.480 -0.000 0.000 0.262 51 M C 2.091 178.392 176.300 0.000 0.000 1.065 51 M CA 1.068 56.368 55.300 0.000 0.000 1.114 51 M CB -1.182 31.417 32.600 -0.002 0.000 1.361 51 M HN 0.243 nan 8.290 nan 0.000 0.408 52 L N -0.278 120.932 121.223 -0.021 0.000 2.042 52 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 52 L C 2.548 179.325 176.870 -0.155 0.000 1.076 52 L CA 1.391 56.211 54.840 -0.034 0.000 0.749 52 L CB -1.054 40.987 42.059 -0.028 0.000 0.893 52 L HN 0.337 nan 8.230 nan 0.000 0.432 53 T N -0.497 113.961 114.554 -0.160 0.000 2.737 53 T HA -0.178 4.172 4.350 -0.000 0.000 0.265 53 T C 1.932 176.441 174.700 -0.319 0.000 1.038 53 T CA 1.389 63.338 62.100 -0.251 0.000 1.144 53 T CB -0.161 68.686 68.868 -0.034 0.000 0.866 53 T HN 0.225 nan 8.240 nan 0.000 0.434 54 M N -0.135 119.304 119.600 -0.268 0.000 2.159 54 M HA -0.072 4.408 4.480 -0.000 0.000 0.263 54 M C 2.238 178.420 176.300 -0.197 0.000 1.063 54 M CA 1.612 56.637 55.300 -0.459 0.000 1.110 54 M CB -0.496 31.952 32.600 -0.252 0.000 1.374 54 M HN 0.275 nan 8.290 nan 0.000 0.411 55 Y N 1.552 121.768 120.300 -0.140 0.000 2.114 55 Y HA -0.275 4.275 4.550 -0.000 0.000 0.284 55 Y C 2.266 178.091 175.900 -0.125 0.000 1.143 55 Y CA 1.934 60.002 58.100 -0.053 0.000 1.135 55 Y CB -0.539 37.878 38.460 -0.071 0.000 0.980 55 Y HN 0.240 nan 8.280 nan 0.000 0.499 56 Q N -1.232 118.208 119.800 -0.600 0.000 2.119 56 Q HA -0.206 4.134 4.340 -0.000 0.000 0.201 56 Q C 2.098 177.714 176.000 -0.639 0.000 0.972 56 Q CA 1.341 56.655 55.803 -0.814 0.000 0.847 56 Q CB -0.571 27.411 28.738 -1.260 0.000 0.903 56 Q HN 0.650 nan 8.270 nan 0.000 0.433 57 W N 0.233 121.021 121.300 -0.853 0.000 2.378 57 W HA -0.181 4.479 4.660 -0.000 0.000 0.313 57 W C 1.194 177.551 176.519 -0.269 0.000 1.197 57 W CA 0.997 58.042 57.345 -0.499 0.000 1.304 57 W CB -0.461 28.627 29.460 -0.619 0.000 1.148 57 W HN 0.286 nan 8.180 nan 0.000 0.494 58 W N 0.917 122.284 121.300 0.113 0.000 2.519 58 W HA -0.050 4.610 4.660 -0.000 0.000 0.266 58 W C 2.478 178.980 176.519 -0.028 0.000 1.253 58 W CA 1.123 58.488 57.345 0.034 0.000 1.274 58 W CB -1.172 28.241 29.460 -0.077 0.000 1.114 58 W HN 0.044 nan 8.180 nan 0.000 0.596 59 R N 0.930 121.435 120.500 0.009 0.000 2.066 59 R HA -0.151 4.189 4.340 -0.000 0.000 0.232 59 R C 1.555 177.877 176.300 0.036 0.000 1.131 59 R CA 2.089 58.135 56.100 -0.090 0.000 0.955 59 R CB -0.410 29.665 30.300 -0.375 0.000 0.851 59 R HN -0.074 nan 8.270 nan 0.000 0.432 60 D N 0.200 120.650 120.400 0.084 0.000 2.117 60 D HA -0.132 4.508 4.640 -0.000 0.000 0.197 60 D C 1.987 178.393 176.300 0.176 0.000 0.987 60 D CA 1.165 55.254 54.000 0.148 0.000 0.829 60 D CB -0.283 40.632 40.800 0.191 0.000 0.961 60 D HN 0.087 nan 8.370 nan 0.000 0.460 61 V N 1.165 121.236 119.914 0.261 0.000 2.392 61 V HA -0.234 3.886 4.120 -0.000 0.000 0.249 61 V C 2.438 178.604 176.094 0.121 0.000 1.059 61 V CA 1.155 63.636 62.300 0.302 0.000 1.051 61 V CB -0.365 31.738 31.823 0.467 0.000 0.658 61 V HN 0.223 nan 8.190 nan 0.000 0.455 62 I N -0.679 119.915 120.570 0.041 0.000 2.286 62 I HA -0.203 3.967 4.170 -0.000 0.000 0.245 62 I C 2.738 178.605 176.117 -0.417 0.000 1.104 62 I CA 1.396 62.589 61.300 -0.178 0.000 1.397 62 I CB -0.409 37.505 38.000 -0.144 0.000 1.072 62 I HN 0.202 nan 8.210 nan 0.000 0.417 63 R N 0.882 121.257 120.500 -0.208 0.000 2.091 63 R HA -0.199 4.141 4.340 -0.000 0.000 0.238 63 R C 2.090 178.378 176.300 -0.020 0.000 1.136 63 R CA 1.651 57.721 56.100 -0.050 0.000 0.959 63 R CB -0.337 30.071 30.300 0.180 0.000 0.856 63 R HN 0.453 nan 8.270 nan 0.000 0.437 64 E N -0.105 120.113 120.200 0.029 0.000 2.268 64 E HA -0.119 4.231 4.350 -0.000 0.000 0.195 64 E C 1.895 178.420 176.600 -0.124 0.000 0.995 64 E CA 1.428 57.895 56.400 0.111 0.000 0.836 64 E CB 0.182 30.051 29.700 0.281 0.000 0.763 64 E HN 0.390 nan 8.360 nan 0.000 0.491 65 S N -0.475 115.008 115.700 -0.362 0.000 2.527 65 S HA 0.016 4.486 4.470 -0.000 0.000 0.225 65 S C 2.157 176.506 174.600 -0.418 0.000 1.046 65 S CA 0.464 58.309 58.200 -0.591 0.000 0.929 65 S CB -0.295 62.355 63.200 -0.915 0.000 0.851 65 S HN -0.017 nan 8.310 nan 0.000 0.565 66 T N 1.871 116.134 114.554 -0.485 0.000 2.777 66 T HA 0.154 4.504 4.350 -0.000 0.000 0.266 66 T C 1.127 175.680 174.700 -0.246 0.000 1.040 66 T CA 1.289 63.094 62.100 -0.492 0.000 1.141 66 T CB -0.368 68.016 68.868 -0.807 0.000 0.868 66 T HN 0.348 nan 8.240 nan 0.000 0.444 67 F N 1.067 120.889 119.950 -0.213 0.000 2.446 67 F HA 0.280 4.807 4.527 -0.000 0.000 0.292 67 F C 2.349 178.053 175.800 -0.161 0.000 1.096 67 F CA 0.042 57.941 58.000 -0.168 0.000 1.438 67 F CB -0.571 38.354 39.000 -0.126 0.000 1.107 67 F HN 0.158 nan 8.300 nan 0.000 0.546 68 Q N -0.544 119.243 119.800 -0.021 0.000 2.281 68 Q HA 0.278 4.618 4.340 -0.000 0.000 0.215 68 Q C 1.323 177.091 176.000 -0.388 0.000 0.867 68 Q CA 0.449 56.141 55.803 -0.184 0.000 0.940 68 Q CB 0.658 29.300 28.738 -0.161 0.000 1.111 68 Q HN 0.407 nan 8.270 nan 0.000 0.513 69 G N 1.468 110.098 108.800 -0.284 0.000 2.249 69 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.273 69 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.273 69 G C 0.307 175.059 174.900 -0.247 0.000 1.036 69 G CA 0.419 45.373 45.100 -0.242 0.000 0.824 69 G HN 0.452 nan 8.290 nan 0.000 0.504 70 H N -0.536 118.458 119.070 -0.127 0.000 2.551 70 H HA 0.047 4.603 4.556 -0.000 0.000 0.266 70 H C 0.930 176.329 175.328 0.117 0.000 0.977 70 H CA 0.604 56.576 56.048 -0.127 0.000 1.163 70 H CB 0.280 29.715 29.762 -0.544 0.000 1.381 70 H HN 0.740 nan 8.280 nan 0.000 0.581 71 H N 2.092 121.221 119.070 0.098 0.000 2.923 71 H HA 0.070 4.626 4.556 -0.000 0.000 0.251 71 H C 0.695 176.126 175.328 0.173 0.000 1.741 71 H CA -0.438 55.716 56.048 0.177 0.000 1.387 71 H CB 0.222 30.152 29.762 0.280 0.000 1.740 71 H HN 0.229 nan 8.280 nan 0.000 0.544 72 T N -0.537 114.137 114.554 0.200 0.000 2.726 72 T HA 0.019 4.369 4.350 -0.000 0.000 0.294 72 T C -1.488 173.239 174.700 0.045 0.000 1.013 72 T CA -1.684 60.475 62.100 0.099 0.000 0.996 72 T CB 1.079 69.969 68.868 0.035 0.000 1.016 72 T HN 0.128 nan 8.240 nan 0.000 0.529 73 P HA -0.012 nan 4.420 nan 0.000 0.218 73 P C 1.590 178.867 177.300 -0.037 0.000 1.148 73 P CA 1.475 64.552 63.100 -0.038 0.000 0.822 73 P CB -0.316 31.366 31.700 -0.029 0.000 0.784 74 A N -0.782 122.011 122.820 -0.045 0.000 1.898 74 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 74 A C 2.289 179.923 177.584 0.084 0.000 1.181 74 A CA 1.629 53.659 52.037 -0.012 0.000 0.620 74 A CB -1.615 17.224 19.000 -0.269 0.000 0.819 74 A HN 0.014 nan 8.150 nan 0.000 0.442 75 V N 0.084 120.029 119.914 0.053 0.000 2.343 75 V HA -0.317 3.803 4.120 -0.000 0.000 0.247 75 V C 2.638 178.671 176.094 -0.101 0.000 1.051 75 V CA 2.233 64.566 62.300 0.054 0.000 1.036 75 V CB -0.948 30.910 31.823 0.058 0.000 0.654 75 V HN 0.635 nan 8.190 nan 0.000 0.451 76 Q N -0.130 119.585 119.800 -0.142 0.000 2.050 76 Q HA -0.273 4.067 4.340 -0.000 0.000 0.202 76 Q C 2.383 178.187 176.000 -0.327 0.000 0.980 76 Q CA 1.848 57.478 55.803 -0.287 0.000 0.840 76 Q CB -0.277 28.299 28.738 -0.271 0.000 0.898 76 Q HN 0.551 nan 8.270 nan 0.000 0.424 77 K N 0.153 120.446 120.400 -0.177 0.000 2.103 77 K HA -0.167 4.153 4.320 -0.000 0.000 0.207 77 K C 2.031 178.557 176.600 -0.124 0.000 1.048 77 K CA 1.353 57.536 56.287 -0.173 0.000 0.930 77 K CB -0.310 32.171 32.500 -0.032 0.000 0.716 77 K HN 0.298 nan 8.250 nan 0.000 0.444 78 G N 1.117 109.929 108.800 0.021 0.000 2.421 78 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.216 78 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.216 78 G C 1.440 176.360 174.900 0.033 0.000 1.171 78 G CA 0.680 45.862 45.100 0.137 0.000 0.775 78 G HN 0.214 nan 8.290 nan 0.000 0.543 79 L N -0.172 120.948 121.223 -0.172 0.000 2.127 79 L HA -0.100 4.240 4.340 -0.000 0.000 0.211 79 L C 3.188 179.901 176.870 -0.263 0.000 1.089 79 L CA 0.961 55.640 54.840 -0.269 0.000 0.757 79 L CB -0.315 41.398 42.059 -0.578 0.000 0.899 79 L HN 0.192 nan 8.230 nan 0.000 0.434 80 R N -1.102 119.173 120.500 -0.375 0.000 2.066 80 R HA -0.164 4.176 4.340 -0.000 0.000 0.232 80 R C 2.330 178.747 176.300 0.195 0.000 1.131 80 R CA 1.508 57.615 56.100 0.011 0.000 0.955 80 R CB -0.424 29.825 30.300 -0.085 0.000 0.851 80 R HN 0.259 nan 8.270 nan 0.000 0.432 81 Y N 0.104 120.485 120.300 0.135 0.000 2.181 81 Y HA -0.100 4.450 4.550 -0.000 0.000 0.288 81 Y C 2.592 178.590 175.900 0.164 0.000 1.146 81 Y CA 1.361 59.538 58.100 0.129 0.000 1.164 81 Y CB -1.019 37.484 38.460 0.072 0.000 0.982 81 Y HN 0.177 nan 8.280 nan 0.000 0.515 82 G N -0.590 108.402 108.800 0.321 0.000 2.440 82 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.218 82 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.218 82 G C 1.700 176.801 174.900 0.336 0.000 1.154 82 G CA 1.274 46.535 45.100 0.268 0.000 0.767 82 G HN 0.278 nan 8.290 nan 0.000 0.552 83 M N 0.586 120.442 119.600 0.427 0.000 2.067 83 M HA 0.132 4.612 4.480 -0.000 0.000 0.260 83 M C 2.414 179.015 176.300 0.503 0.000 1.069 83 M CA 1.162 56.780 55.300 0.531 0.000 1.117 83 M CB -0.569 32.462 32.600 0.720 0.000 1.334 83 M HN 0.229 nan 8.290 nan 0.000 0.407 84 I N -0.466 120.362 120.570 0.430 0.000 2.151 84 I HA -0.338 3.832 4.170 -0.000 0.000 0.243 84 I C 1.997 178.226 176.117 0.186 0.000 1.080 84 I CA 0.902 62.341 61.300 0.232 0.000 1.339 84 I CB -0.544 37.536 38.000 0.133 0.000 1.039 84 I HN 0.279 nan 8.210 nan 0.000 0.409 85 L N -0.249 121.107 121.223 0.222 0.000 2.083 85 L HA -0.238 4.102 4.340 -0.000 0.000 0.209 85 L C 2.314 179.295 176.870 0.185 0.000 1.083 85 L CA 1.823 56.766 54.840 0.172 0.000 0.752 85 L CB -1.412 40.754 42.059 0.177 0.000 0.899 85 L HN 0.218 nan 8.230 nan 0.000 0.433 86 F N 0.193 120.208 119.950 0.108 0.000 2.102 86 F HA -0.198 4.329 4.527 -0.000 0.000 0.298 86 F C 2.433 178.261 175.800 0.046 0.000 1.105 86 F CA 1.352 59.405 58.000 0.089 0.000 1.239 86 F CB -0.310 38.761 39.000 0.119 0.000 0.991 86 F HN -0.006 nan 8.300 nan 0.000 0.474 87 I N 0.056 120.572 120.570 -0.090 0.000 2.208 87 I HA -0.341 3.829 4.170 -0.000 0.000 0.245 87 I C 2.463 178.373 176.117 -0.345 0.000 1.097 87 I CA 1.472 62.546 61.300 -0.377 0.000 1.363 87 I CB -0.492 37.396 38.000 -0.187 0.000 1.051 87 I HN 0.179 nan 8.210 nan 0.000 0.413 88 I N 0.597 121.085 120.570 -0.137 0.000 2.163 88 I HA -0.345 3.825 4.170 -0.000 0.000 0.243 88 I C 2.765 178.844 176.117 -0.063 0.000 1.085 88 I CA 1.974 63.232 61.300 -0.070 0.000 1.347 88 I CB -0.344 37.649 38.000 -0.011 0.000 1.044 88 I HN 0.347 nan 8.210 nan 0.000 0.408 89 S N -0.028 115.619 115.700 -0.087 0.000 2.423 89 S HA -0.146 4.324 4.470 -0.000 0.000 0.231 89 S C 1.774 176.347 174.600 -0.046 0.000 1.014 89 S CA 0.802 58.972 58.200 -0.049 0.000 0.965 89 S CB -0.342 62.835 63.200 -0.038 0.000 0.785 89 S HN 0.432 nan 8.310 nan 0.000 0.495 90 E N 0.947 121.035 120.200 -0.187 0.000 2.106 90 E HA -0.040 4.310 4.350 -0.000 0.000 0.192 90 E C 2.213 179.021 176.600 0.347 0.000 0.984 90 E CA 1.076 57.477 56.400 0.002 0.000 0.806 90 E CB -0.358 29.166 29.700 -0.292 0.000 0.750 90 E HN 0.456 nan 8.360 nan 0.000 0.458 91 V N 1.315 121.352 119.914 0.206 0.000 2.343 91 V HA -0.239 3.881 4.120 -0.000 0.000 0.247 91 V C 2.381 178.620 176.094 0.242 0.000 1.051 91 V CA 1.285 63.768 62.300 0.305 0.000 1.036 91 V CB -0.335 31.567 31.823 0.131 0.000 0.654 91 V HN 0.157 nan 8.190 nan 0.000 0.451 92 L N -1.488 119.832 121.223 0.161 0.000 2.156 92 L HA -0.097 4.243 4.340 -0.000 0.000 0.208 92 L C 2.111 179.079 176.870 0.164 0.000 1.095 92 L CA 1.512 56.431 54.840 0.131 0.000 0.770 92 L CB -0.594 41.517 42.059 0.087 0.000 0.914 92 L HN 0.331 nan 8.230 nan 0.000 0.439 93 F N -0.285 119.677 119.950 0.020 0.000 2.075 93 F HA -0.255 4.272 4.527 -0.000 0.000 0.297 93 F C 2.148 177.884 175.800 -0.107 0.000 1.113 93 F CA 1.535 59.474 58.000 -0.102 0.000 1.218 93 F CB -0.576 38.346 39.000 -0.131 0.000 0.984 93 F HN -0.028 nan 8.300 nan 0.000 0.472 94 F N 0.400 120.433 119.950 0.138 0.000 2.333 94 F HA -0.167 4.360 4.527 -0.000 0.000 0.300 94 F C 2.480 178.430 175.800 0.250 0.000 1.083 94 F CA 1.712 59.830 58.000 0.197 0.000 1.395 94 F CB -1.185 38.002 39.000 0.312 0.000 1.056 94 F HN -0.085 nan 8.300 nan 0.000 0.529 95 T N -0.886 113.844 114.554 0.294 0.000 2.867 95 T HA -0.118 4.232 4.350 -0.000 0.000 0.268 95 T C 2.375 177.209 174.700 0.222 0.000 1.057 95 T CA 1.246 63.500 62.100 0.256 0.000 1.136 95 T CB -0.791 68.152 68.868 0.125 0.000 0.874 95 T HN 0.445 nan 8.240 nan 0.000 0.466 96 G N 0.610 109.377 108.800 -0.055 0.000 2.418 96 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.217 96 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.217 96 G C 1.147 175.907 174.900 -0.233 0.000 1.158 96 G CA 0.405 45.373 45.100 -0.220 0.000 0.771 96 G HN 0.460 nan 8.290 nan 0.000 0.545 97 F N -0.125 119.810 119.950 -0.027 0.000 2.259 97 F HA 0.226 4.753 4.527 -0.000 0.000 0.298 97 F C 2.195 177.998 175.800 0.005 0.000 1.088 97 F CA 0.154 58.111 58.000 -0.071 0.000 1.358 97 F CB -0.571 38.304 39.000 -0.209 0.000 1.040 97 F HN 0.059 nan 8.300 nan 0.000 0.505 98 F N -1.736 118.398 119.950 0.307 0.000 2.325 98 F HA -0.171 4.356 4.527 -0.000 0.000 0.299 98 F C 2.228 178.298 175.800 0.450 0.000 1.090 98 F CA 0.729 58.925 58.000 0.327 0.000 1.392 98 F CB -0.624 38.541 39.000 0.276 0.000 1.053 98 F HN 0.038 nan 8.300 nan 0.000 0.521 99 W N 1.250 122.734 121.300 0.306 0.000 2.378 99 W HA -0.128 4.532 4.660 -0.000 0.000 0.313 99 W C 2.410 179.031 176.519 0.171 0.000 1.197 99 W CA 1.856 59.323 57.345 0.203 0.000 1.304 99 W CB -1.048 28.450 29.460 0.063 0.000 1.148 99 W HN -0.011 nan 8.180 nan 0.000 0.494 100 A N 0.186 123.214 122.820 0.346 0.000 1.892 100 A HA -0.263 4.057 4.320 -0.000 0.000 0.218 100 A C 2.065 179.774 177.584 0.209 0.000 1.188 100 A CA 1.929 54.076 52.037 0.183 0.000 0.631 100 A CB -1.663 17.412 19.000 0.125 0.000 0.822 100 A HN 0.348 nan 8.150 nan 0.000 0.447 101 F N -0.709 119.274 119.950 0.054 0.000 2.069 101 F HA -0.211 4.316 4.527 -0.000 0.000 0.298 101 F C 2.144 177.821 175.800 -0.206 0.000 1.113 101 F CA 1.929 59.847 58.000 -0.137 0.000 1.214 101 F CB -0.602 38.221 39.000 -0.296 0.000 0.978 101 F HN 0.287 nan 8.300 nan 0.000 0.474 102 Y N -0.531 119.744 120.300 -0.040 0.000 2.274 102 Y HA -0.215 4.335 4.550 -0.000 0.000 0.290 102 Y C 2.659 178.435 175.900 -0.207 0.000 1.145 102 Y CA 1.971 59.926 58.100 -0.242 0.000 1.203 102 Y CB -1.201 37.220 38.460 -0.064 0.000 0.984 102 Y HN 0.327 nan 8.280 nan 0.000 0.533 103 H N -0.819 118.291 119.070 0.065 0.000 2.321 103 H HA -0.124 4.432 4.556 -0.000 0.000 0.300 103 H C 2.229 177.498 175.328 -0.098 0.000 1.087 103 H CA 2.091 58.172 56.048 0.054 0.000 1.319 103 H CB -0.001 29.843 29.762 0.136 0.000 1.379 103 H HN 0.122 nan 8.280 nan 0.000 0.501 104 S N -0.674 114.947 115.700 -0.132 0.000 2.371 104 S HA -0.148 4.322 4.470 -0.000 0.000 0.224 104 S C 2.311 176.584 174.600 -0.545 0.000 1.029 104 S CA 1.021 59.091 58.200 -0.216 0.000 0.978 104 S CB -0.253 62.897 63.200 -0.084 0.000 0.833 104 S HN 0.692 nan 8.310 nan 0.000 0.466 105 S N 1.656 116.656 115.700 -1.167 0.000 2.436 105 S HA 0.170 4.640 4.470 -0.000 0.000 0.228 105 S C 1.640 175.936 174.600 -0.508 0.000 1.014 105 S CA 0.426 57.695 58.200 -1.552 0.000 0.950 105 S CB -0.490 61.305 63.200 -2.341 0.000 0.784 105 S HN 0.384 nan 8.310 nan 0.000 0.504 106 L N 0.584 121.632 121.223 -0.292 0.000 2.418 106 L HA 0.337 4.677 4.340 -0.000 0.000 0.218 106 L C 1.273 178.095 176.870 -0.081 0.000 1.125 106 L CA 0.607 55.407 54.840 -0.067 0.000 0.835 106 L CB -0.140 41.890 42.059 -0.049 0.000 0.953 106 L HN 0.457 nan 8.230 nan 0.000 0.454 107 A N 0.709 123.444 122.820 -0.143 0.000 3.317 107 A HA 0.414 4.734 4.320 -0.000 0.000 0.307 107 A C -2.461 175.096 177.584 -0.046 0.000 1.003 107 A CA -0.933 51.043 52.037 -0.102 0.000 0.882 107 A CB -0.253 18.639 19.000 -0.179 0.000 1.136 107 A HN -0.119 nan 8.150 nan 0.000 0.488 108 P HA 0.157 nan 4.420 nan 0.000 0.267 108 P C 0.457 177.802 177.300 0.074 0.000 1.205 108 P CA 0.692 63.873 63.100 0.135 0.000 0.765 108 P CB 0.738 32.572 31.700 0.223 0.000 0.828 109 T N 0.950 115.552 114.554 0.079 0.000 2.882 109 T HA 0.223 4.573 4.350 -0.000 0.000 0.287 109 T C -1.764 172.956 174.700 0.034 0.000 1.014 109 T CA -1.734 60.395 62.100 0.048 0.000 1.049 109 T CB 0.128 69.029 68.868 0.054 0.000 1.001 109 T HN 0.132 nan 8.240 nan 0.000 0.525 110 P HA -0.085 nan 4.420 nan 0.000 0.216 110 P C 1.266 178.567 177.300 0.003 0.000 1.150 110 P CA 0.910 64.015 63.100 0.008 0.000 0.843 110 P CB 0.063 31.767 31.700 0.006 0.000 0.787 111 E N -1.486 118.719 120.200 0.009 0.000 2.515 111 E HA -0.091 4.259 4.350 -0.000 0.000 0.201 111 E C 1.230 177.826 176.600 -0.007 0.000 1.071 111 E CA 0.525 56.926 56.400 0.002 0.000 0.880 111 E CB -0.626 29.080 29.700 0.010 0.000 0.828 111 E HN 0.048 nan 8.360 nan 0.000 0.540 112 L N -1.822 119.397 121.223 -0.006 0.000 2.664 112 L HA 0.377 4.717 4.340 -0.000 0.000 0.233 112 L C 1.368 178.203 176.870 -0.058 0.000 1.113 112 L CA 0.972 55.793 54.840 -0.031 0.000 0.896 112 L CB 0.864 42.928 42.059 0.007 0.000 1.163 112 L HN 0.215 nan 8.230 nan 0.000 0.497 113 G N -1.429 107.348 108.800 -0.038 0.000 2.184 113 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.206 113 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.206 113 G C 1.018 175.901 174.900 -0.028 0.000 0.995 113 G CA -0.117 44.956 45.100 -0.046 0.000 0.651 113 G HN 0.830 nan 8.290 nan 0.000 0.511 114 G N -1.128 107.669 108.800 -0.005 0.000 2.249 114 G HA2 0.038 3.998 3.960 -0.000 0.000 0.273 114 G HA3 0.038 3.998 3.960 -0.000 0.000 0.273 114 G C 1.002 175.913 174.900 0.018 0.000 1.036 114 G CA 1.422 46.529 45.100 0.012 0.000 0.824 114 G HN 2.426 nan 8.290 nan 0.000 0.504 115 C N -3.252 116.059 119.300 0.019 0.000 3.241 115 C HA 0.888 5.348 4.460 -0.000 0.000 0.312 115 C C -0.389 174.643 174.990 0.069 0.000 1.350 115 C CA -1.794 57.239 59.018 0.024 0.000 1.415 115 C CB 1.966 29.681 27.740 -0.043 0.000 1.770 115 C HN 0.781 nan 8.230 nan 0.000 0.466 116 W N 2.264 123.498 121.300 -0.110 0.000 2.739 116 W HA 0.559 5.219 4.660 -0.000 0.000 0.331 116 W C -2.731 173.690 176.519 -0.163 0.000 1.049 116 W CA -1.561 55.713 57.345 -0.119 0.000 1.234 116 W CB 1.748 31.140 29.460 -0.113 0.000 1.404 116 W HN 0.742 nan 8.180 nan 0.000 0.477 117 P HA 0.251 nan 4.420 nan 0.000 0.272 117 P C -2.507 174.318 177.300 -0.792 0.000 1.230 117 P CA -0.758 61.652 63.100 -1.151 0.000 0.788 117 P CB -0.090 31.049 31.700 -0.935 0.000 0.949 118 P HA -0.016 nan 4.420 nan 0.000 0.266 118 P C -0.060 176.986 177.300 -0.423 0.000 1.193 118 P CA 0.085 62.887 63.100 -0.497 0.000 0.770 118 P CB -0.030 31.391 31.700 -0.464 0.000 0.836 119 T N -0.247 114.140 114.554 -0.279 0.000 2.916 119 T HA 0.383 4.733 4.350 -0.000 0.000 0.303 119 T C 1.180 175.726 174.700 -0.256 0.000 1.025 119 T CA 0.464 62.415 62.100 -0.249 0.000 1.142 119 T CB -0.262 68.509 68.868 -0.161 0.000 0.947 119 T HN 0.836 nan 8.240 nan 0.000 0.544 120 G N 2.749 111.376 108.800 -0.289 0.000 2.195 120 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.224 120 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.224 120 G C 0.017 174.733 174.900 -0.306 0.000 0.990 120 G CA -0.123 44.840 45.100 -0.229 0.000 0.639 120 G HN 0.765 nan 8.290 nan 0.000 0.514 121 I N 2.283 122.548 120.570 -0.509 0.000 2.359 121 I HA 0.378 4.548 4.170 -0.000 0.000 0.294 121 I C -0.183 175.505 176.117 -0.715 0.000 0.987 121 I CA -0.636 60.298 61.300 -0.609 0.000 1.225 121 I CB 1.089 38.478 38.000 -1.017 0.000 1.366 121 I HN 0.109 nan 8.210 nan 0.000 0.466 122 H N 6.755 125.667 119.070 -0.263 0.000 2.683 122 H HA 0.285 4.841 4.556 -0.000 0.000 0.270 122 H C -2.139 173.132 175.328 -0.095 0.000 1.201 122 H CA -1.470 54.487 56.048 -0.152 0.000 1.277 122 H CB 0.992 30.724 29.762 -0.050 0.000 1.400 122 H HN 0.331 nan 8.280 nan 0.000 0.504 123 P HA 0.037 nan 4.420 nan 0.000 0.270 123 P C 0.491 177.880 177.300 0.148 0.000 1.223 123 P CA -0.312 62.755 63.100 -0.055 0.000 0.785 123 P CB 1.603 33.237 31.700 -0.111 0.000 0.923 124 L N 1.423 122.799 121.223 0.254 0.000 2.476 124 L HA 0.173 4.513 4.340 -0.000 0.000 0.264 124 L C 1.266 178.276 176.870 0.232 0.000 1.224 124 L CA -0.227 54.773 54.840 0.266 0.000 0.821 124 L CB -0.253 42.030 42.059 0.373 0.000 1.101 124 L HN 0.436 nan 8.230 nan 0.000 0.488 125 N N 1.881 120.702 118.700 0.201 0.000 2.419 125 N HA 0.185 4.925 4.740 -0.000 0.000 0.264 125 N C -1.776 173.851 175.510 0.196 0.000 1.031 125 N CA -2.103 51.049 53.050 0.170 0.000 0.951 125 N CB 1.386 39.947 38.487 0.124 0.000 1.101 125 N HN 0.253 nan 8.380 nan 0.000 0.488 126 P HA -0.067 nan 4.420 nan 0.000 0.228 126 P C 0.862 178.241 177.300 0.131 0.000 1.151 126 P CA 0.854 64.038 63.100 0.141 0.000 0.770 126 P CB 0.468 32.134 31.700 -0.056 0.000 0.786 127 L N -1.320 119.962 121.223 0.097 0.000 2.592 127 L HA 0.149 4.489 4.340 -0.000 0.000 0.227 127 L C 1.705 178.613 176.870 0.063 0.000 1.127 127 L CA 0.249 55.129 54.840 0.067 0.000 0.884 127 L CB -0.267 41.828 42.059 0.059 0.000 1.065 127 L HN 0.010 nan 8.230 nan 0.000 0.457 128 E N -0.456 119.794 120.200 0.083 0.000 3.432 128 E HA 0.076 4.426 4.350 -0.000 0.000 0.385 128 E C 1.579 178.208 176.600 0.048 0.000 0.439 128 E CA -0.298 56.140 56.400 0.064 0.000 2.317 128 E CB 0.258 30.005 29.700 0.077 0.000 2.175 128 E HN -0.172 nan 8.360 nan 0.000 0.450 129 V N 1.843 121.785 119.914 0.047 0.000 2.324 129 V HA -0.211 3.909 4.120 -0.000 0.000 0.250 129 V C -1.132 174.954 176.094 -0.013 0.000 1.060 129 V CA 2.181 64.481 62.300 -0.001 0.000 1.042 129 V CB -1.468 30.355 31.823 -0.000 0.000 0.650 129 V HN 0.384 nan 8.190 nan 0.000 0.450 130 P HA -0.144 nan 4.420 nan 0.000 0.219 130 P C 1.955 179.283 177.300 0.046 0.000 1.146 130 P CA 1.276 64.425 63.100 0.083 0.000 0.808 130 P CB -0.002 31.757 31.700 0.099 0.000 0.779 131 L N -1.187 120.043 121.223 0.012 0.000 2.072 131 L HA -0.111 4.229 4.340 -0.000 0.000 0.205 131 L C 2.172 178.955 176.870 -0.145 0.000 1.079 131 L CA 1.288 56.049 54.840 -0.133 0.000 0.752 131 L CB -0.750 41.279 42.059 -0.049 0.000 0.906 131 L HN 0.019 nan 8.230 nan 0.000 0.436 132 L N -0.010 121.154 121.223 -0.098 0.000 1.989 132 L HA -0.309 4.031 4.340 -0.000 0.000 0.211 132 L C 2.309 179.078 176.870 -0.169 0.000 1.071 132 L CA 1.717 56.489 54.840 -0.112 0.000 0.749 132 L CB -0.466 41.521 42.059 -0.120 0.000 0.890 132 L HN 0.398 nan 8.230 nan 0.000 0.431 133 N N -0.525 118.032 118.700 -0.237 0.000 2.137 133 N HA -0.180 4.560 4.740 -0.000 0.000 0.190 133 N C 1.673 177.045 175.510 -0.229 0.000 1.017 133 N CA 1.976 54.831 53.050 -0.325 0.000 0.859 133 N CB -0.605 37.508 38.487 -0.624 0.000 1.002 133 N HN 0.366 nan 8.380 nan 0.000 0.428 134 T N 0.108 114.584 114.554 -0.130 0.000 2.708 134 T HA -0.125 4.225 4.350 -0.000 0.000 0.266 134 T C 2.153 176.789 174.700 -0.106 0.000 1.037 134 T CA 1.683 63.746 62.100 -0.061 0.000 1.146 134 T CB -0.383 68.298 68.868 -0.312 0.000 0.865 134 T HN 0.493 nan 8.240 nan 0.000 0.435 135 S N 1.041 116.676 115.700 -0.109 0.000 2.402 135 S HA -0.047 4.423 4.470 -0.000 0.000 0.229 135 S C 2.155 176.746 174.600 -0.015 0.000 1.021 135 S CA 0.692 58.858 58.200 -0.056 0.000 0.974 135 S CB -0.773 62.401 63.200 -0.042 0.000 0.800 135 S HN 0.279 nan 8.310 nan 0.000 0.484 136 V N 1.365 121.268 119.914 -0.018 0.000 2.307 136 V HA -0.071 4.049 4.120 -0.000 0.000 0.245 136 V C 2.566 178.676 176.094 0.028 0.000 1.045 136 V CA 1.547 63.876 62.300 0.048 0.000 1.024 136 V CB -0.761 31.088 31.823 0.043 0.000 0.651 136 V HN 0.371 nan 8.190 nan 0.000 0.449 137 L N -0.796 120.380 121.223 -0.078 0.000 2.027 137 L HA -0.092 4.248 4.340 -0.000 0.000 0.206 137 L C 2.197 179.036 176.870 -0.051 0.000 1.074 137 L CA 1.745 56.487 54.840 -0.164 0.000 0.745 137 L CB -0.721 41.081 42.059 -0.428 0.000 0.898 137 L HN 0.213 nan 8.230 nan 0.000 0.433 138 L N -1.285 119.922 121.223 -0.027 0.000 2.083 138 L HA -0.203 4.137 4.340 -0.000 0.000 0.209 138 L C 2.576 179.489 176.870 0.073 0.000 1.083 138 L CA 1.116 55.969 54.840 0.023 0.000 0.752 138 L CB -0.725 41.337 42.059 0.005 0.000 0.899 138 L HN 0.284 nan 8.230 nan 0.000 0.433 139 A N -0.070 122.791 122.820 0.069 0.000 1.972 139 A HA -0.206 4.114 4.320 -0.000 0.000 0.219 139 A C 2.470 180.139 177.584 0.142 0.000 1.169 139 A CA 1.869 53.963 52.037 0.095 0.000 0.635 139 A CB -0.593 18.457 19.000 0.082 0.000 0.810 139 A HN 0.521 nan 8.150 nan 0.000 0.446 140 S N -0.838 114.968 115.700 0.177 0.000 2.522 140 S HA 0.138 4.608 4.470 -0.000 0.000 0.227 140 S C 1.789 176.582 174.600 0.323 0.000 0.986 140 S CA 0.980 59.333 58.200 0.254 0.000 0.929 140 S CB -0.500 62.941 63.200 0.401 0.000 0.769 140 S HN 0.579 nan 8.310 nan 0.000 0.529 141 G N 1.239 110.210 108.800 0.285 0.000 2.430 141 G HA2 0.006 3.966 3.960 -0.000 0.000 0.216 141 G HA3 0.006 3.966 3.960 -0.000 0.000 0.216 141 G C 1.322 176.428 174.900 0.343 0.000 1.146 141 G CA 0.729 46.047 45.100 0.364 0.000 0.793 141 G HN 0.451 nan 8.290 nan 0.000 0.537 142 V N 1.925 121.983 119.914 0.240 0.000 2.323 142 V HA -0.167 3.953 4.120 -0.000 0.000 0.244 142 V C 3.265 179.519 176.094 0.267 0.000 1.041 142 V CA 2.305 64.735 62.300 0.217 0.000 1.025 142 V CB -0.366 31.545 31.823 0.147 0.000 0.656 142 V HN 0.574 nan 8.190 nan 0.000 0.451 143 S N 0.030 115.882 115.700 0.254 0.000 2.399 143 S HA -0.170 4.300 4.470 -0.000 0.000 0.231 143 S C 2.034 176.763 174.600 0.215 0.000 1.022 143 S CA 1.692 60.075 58.200 0.305 0.000 0.983 143 S CB -0.680 62.658 63.200 0.231 0.000 0.803 143 S HN 0.539 nan 8.310 nan 0.000 0.480 144 I N 1.663 122.322 120.570 0.149 0.000 2.493 144 I HA -0.147 4.023 4.170 -0.000 0.000 0.254 144 I C 2.033 178.293 176.117 0.237 0.000 1.160 144 I CA 1.268 62.618 61.300 0.082 0.000 1.445 144 I CB -0.340 37.604 38.000 -0.094 0.000 1.086 144 I HN 0.303 nan 8.210 nan 0.000 0.433 145 T N -0.030 114.724 114.554 0.334 0.000 2.857 145 T HA -0.213 4.137 4.350 -0.000 0.000 0.266 145 T C 1.269 176.294 174.700 0.543 0.000 1.048 145 T CA 1.360 63.731 62.100 0.451 0.000 1.139 145 T CB -0.403 68.712 68.868 0.412 0.000 0.874 145 T HN 0.644 nan 8.240 nan 0.000 0.455 146 W N 2.727 124.161 121.300 0.224 0.000 2.363 146 W HA 0.080 4.740 4.660 -0.000 0.000 0.296 146 W C 2.388 179.013 176.519 0.176 0.000 1.212 146 W CA 0.459 57.901 57.345 0.160 0.000 1.260 146 W CB -1.010 28.491 29.460 0.068 0.000 1.131 146 W HN 0.237 nan 8.180 nan 0.000 0.530 147 A N -0.105 122.693 122.820 -0.036 0.000 1.883 147 A HA -0.305 4.015 4.320 -0.000 0.000 0.217 147 A C 2.013 179.542 177.584 -0.091 0.000 1.186 147 A CA 2.245 54.153 52.037 -0.214 0.000 0.624 147 A CB -1.592 17.367 19.000 -0.068 0.000 0.822 147 A HN 0.506 nan 8.150 nan 0.000 0.444 148 H N -0.566 118.535 119.070 0.052 0.000 2.319 148 H HA -0.190 4.366 4.556 -0.000 0.000 0.297 148 H C 1.923 177.166 175.328 -0.141 0.000 1.097 148 H CA 2.394 58.434 56.048 -0.013 0.000 1.285 148 H CB -0.514 29.366 29.762 0.197 0.000 1.368 148 H HN 0.706 nan 8.280 nan 0.000 0.495 149 H N -1.110 117.963 119.070 0.006 0.000 2.389 149 H HA -0.007 4.549 4.556 -0.000 0.000 0.299 149 H C 2.546 177.856 175.328 -0.029 0.000 1.081 149 H CA 1.428 57.455 56.048 -0.036 0.000 1.345 149 H CB 0.064 29.891 29.762 0.108 0.000 1.393 149 H HN 0.218 nan 8.280 nan 0.000 0.520 150 S N 0.241 116.009 115.700 0.113 0.000 2.368 150 S HA -0.138 4.332 4.470 -0.000 0.000 0.225 150 S C 2.089 176.638 174.600 -0.086 0.000 1.030 150 S CA 1.074 59.307 58.200 0.055 0.000 0.999 150 S CB -0.318 62.870 63.200 -0.020 0.000 0.844 150 S HN 0.216 nan 8.310 nan 0.000 0.459 151 L N 1.745 122.826 121.223 -0.238 0.000 2.017 151 L HA 0.021 4.361 4.340 -0.000 0.000 0.208 151 L C 2.092 178.829 176.870 -0.222 0.000 1.073 151 L CA 1.806 56.447 54.840 -0.332 0.000 0.745 151 L CB -0.607 41.053 42.059 -0.665 0.000 0.894 151 L HN 0.312 nan 8.230 nan 0.000 0.432 152 M N -1.236 118.223 119.600 -0.235 0.000 2.374 152 M HA -0.137 4.343 4.480 -0.000 0.000 0.264 152 M C 1.444 177.724 176.300 -0.033 0.000 1.067 152 M CA 1.307 56.538 55.300 -0.115 0.000 1.103 152 M CB -0.278 32.200 32.600 -0.205 0.000 1.402 152 M HN 0.282 nan 8.290 nan 0.000 0.444 153 E N -0.063 120.125 120.200 -0.020 0.000 2.479 153 E HA 0.139 4.489 4.350 -0.000 0.000 0.193 153 E C 1.043 177.653 176.600 0.016 0.000 1.049 153 E CA 0.210 56.624 56.400 0.023 0.000 0.870 153 E CB 0.271 30.009 29.700 0.063 0.000 0.944 153 E HN 0.634 nan 8.360 nan 0.000 0.492 154 G N 2.559 111.355 108.800 -0.008 0.000 2.143 154 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.248 154 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.248 154 G C -0.109 174.778 174.900 -0.021 0.000 0.991 154 G CA 0.294 45.391 45.100 -0.005 0.000 0.689 154 G HN 0.287 nan 8.290 nan 0.000 0.522 155 D N 0.145 120.527 120.400 -0.031 0.000 2.453 155 D HA 0.278 4.918 4.640 -0.000 0.000 0.223 155 D C 1.590 177.826 176.300 -0.106 0.000 1.183 155 D CA -0.517 53.452 54.000 -0.052 0.000 0.933 155 D CB 0.277 41.087 40.800 0.017 0.000 1.038 155 D HN 0.431 nan 8.370 nan 0.000 0.513 156 R N 3.767 124.192 120.500 -0.125 0.000 2.081 156 R HA -0.152 4.188 4.340 -0.000 0.000 0.235 156 R C 1.827 178.010 176.300 -0.195 0.000 1.131 156 R CA 1.209 57.202 56.100 -0.178 0.000 0.960 156 R CB 0.127 30.322 30.300 -0.176 0.000 0.856 156 R HN 0.252 nan 8.270 nan 0.000 0.436 157 K N -0.494 119.795 120.400 -0.185 0.000 2.026 157 K HA -0.186 4.134 4.320 -0.000 0.000 0.208 157 K C 1.797 178.354 176.600 -0.071 0.000 1.048 157 K CA 1.907 58.097 56.287 -0.162 0.000 0.929 157 K CB -0.155 32.226 32.500 -0.199 0.000 0.713 157 K HN 0.490 nan 8.250 nan 0.000 0.439 158 H N -0.665 118.367 119.070 -0.063 0.000 2.428 158 H HA -0.041 4.515 4.556 -0.000 0.000 0.296 158 H C 2.140 177.245 175.328 -0.372 0.000 1.062 158 H CA 0.835 56.832 56.048 -0.086 0.000 1.350 158 H CB 0.172 30.035 29.762 0.168 0.000 1.403 158 H HN 0.179 nan 8.280 nan 0.000 0.533 159 M N 0.687 120.168 119.600 -0.198 0.000 2.117 159 M HA -0.153 4.327 4.480 -0.000 0.000 0.262 159 M C 1.724 177.853 176.300 -0.284 0.000 1.065 159 M CA 1.258 56.362 55.300 -0.327 0.000 1.114 159 M CB -0.235 32.172 32.600 -0.323 0.000 1.361 159 M HN 0.271 nan 8.290 nan 0.000 0.408 160 L N 0.493 121.589 121.223 -0.210 0.000 2.093 160 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 160 L C 2.500 179.402 176.870 0.054 0.000 1.085 160 L CA 1.756 56.536 54.840 -0.100 0.000 0.755 160 L CB -1.501 40.445 42.059 -0.188 0.000 0.904 160 L HN 0.483 nan 8.230 nan 0.000 0.435 161 Q N -0.882 118.882 119.800 -0.059 0.000 2.016 161 Q HA -0.177 4.163 4.340 -0.000 0.000 0.200 161 Q C 2.196 178.100 176.000 -0.161 0.000 0.978 161 Q CA 1.886 57.676 55.803 -0.023 0.000 0.833 161 Q CB 0.008 28.772 28.738 0.043 0.000 0.895 161 Q HN 0.464 nan 8.270 nan 0.000 0.427 162 A N 0.919 123.350 122.820 -0.647 0.000 1.933 162 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 162 A C 2.044 179.449 177.584 -0.299 0.000 1.175 162 A CA 1.046 52.592 52.037 -0.818 0.000 0.628 162 A CB -0.763 17.368 19.000 -1.448 0.000 0.814 162 A HN 0.535 nan 8.150 nan 0.000 0.444 163 L N -1.859 119.253 121.223 -0.185 0.000 2.093 163 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 163 L C 2.411 179.225 176.870 -0.094 0.000 1.085 163 L CA 1.691 56.493 54.840 -0.063 0.000 0.755 163 L CB -0.350 41.772 42.059 0.105 0.000 0.904 163 L HN 0.527 nan 8.230 nan 0.000 0.435 164 F N 0.781 120.629 119.950 -0.170 0.000 2.102 164 F HA -0.242 4.285 4.527 -0.000 0.000 0.298 164 F C 2.225 177.897 175.800 -0.213 0.000 1.105 164 F CA 1.604 59.430 58.000 -0.291 0.000 1.239 164 F CB -0.234 38.645 39.000 -0.202 0.000 0.991 164 F HN -0.053 nan 8.300 nan 0.000 0.474 165 I N -0.308 120.146 120.570 -0.193 0.000 2.163 165 I HA -0.353 3.817 4.170 -0.000 0.000 0.243 165 I C 2.256 178.234 176.117 -0.233 0.000 1.085 165 I CA 1.866 63.051 61.300 -0.193 0.000 1.347 165 I CB -0.910 37.115 38.000 0.041 0.000 1.044 165 I HN 0.153 nan 8.210 nan 0.000 0.408 166 T N 1.194 115.623 114.554 -0.208 0.000 2.720 166 T HA -0.167 4.183 4.350 -0.000 0.000 0.268 166 T C 1.894 176.385 174.700 -0.348 0.000 1.037 166 T CA 1.507 63.465 62.100 -0.237 0.000 1.144 166 T CB -0.283 68.388 68.868 -0.328 0.000 0.864 166 T HN 0.257 nan 8.240 nan 0.000 0.444 167 I N 1.572 121.877 120.570 -0.442 0.000 2.202 167 I HA -0.182 3.988 4.170 -0.000 0.000 0.242 167 I C 3.024 178.921 176.117 -0.367 0.000 1.091 167 I CA 1.661 62.691 61.300 -0.451 0.000 1.368 167 I CB -0.793 36.910 38.000 -0.494 0.000 1.058 167 I HN 0.408 nan 8.210 nan 0.000 0.410 168 T N -0.203 114.054 114.554 -0.496 0.000 2.833 168 T HA -0.125 4.225 4.350 -0.000 0.000 0.269 168 T C 1.876 176.501 174.700 -0.126 0.000 1.054 168 T CA 0.971 62.848 62.100 -0.372 0.000 1.135 168 T CB -0.576 67.982 68.868 -0.517 0.000 0.869 168 T HN 0.268 nan 8.240 nan 0.000 0.466 169 L N 0.709 121.885 121.223 -0.078 0.000 2.093 169 L HA 0.127 4.467 4.340 -0.000 0.000 0.208 169 L C 3.169 180.153 176.870 0.191 0.000 1.085 169 L CA 1.370 56.275 54.840 0.108 0.000 0.755 169 L CB -0.927 41.195 42.059 0.105 0.000 0.904 169 L HN 0.506 nan 8.230 nan 0.000 0.435 170 G N -0.883 108.006 108.800 0.148 0.000 2.403 170 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.216 170 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.216 170 G C 1.594 176.616 174.900 0.203 0.000 1.154 170 G CA 0.583 45.850 45.100 0.279 0.000 0.784 170 G HN 0.163 nan 8.290 nan 0.000 0.538 171 V N -0.055 119.918 119.914 0.100 0.000 2.358 171 V HA -0.163 3.957 4.120 -0.000 0.000 0.246 171 V C 2.276 178.467 176.094 0.161 0.000 1.047 171 V CA 1.554 63.909 62.300 0.092 0.000 1.035 171 V CB -0.619 31.209 31.823 0.009 0.000 0.658 171 V HN 0.461 nan 8.190 nan 0.000 0.452 172 Y N 0.505 120.812 120.300 0.013 0.000 2.128 172 Y HA -0.312 4.238 4.550 -0.000 0.000 0.284 172 Y C 2.257 178.172 175.900 0.026 0.000 1.154 172 Y CA 1.719 59.822 58.100 0.004 0.000 1.149 172 Y CB -0.805 37.650 38.460 -0.009 0.000 0.976 172 Y HN 0.329 nan 8.280 nan 0.000 0.505 173 F N 0.458 120.327 119.950 -0.134 0.000 2.126 173 F HA -0.201 4.326 4.527 -0.000 0.000 0.299 173 F C 2.234 177.901 175.800 -0.221 0.000 1.096 173 F CA 2.365 60.191 58.000 -0.290 0.000 1.255 173 F CB -0.834 38.010 39.000 -0.261 0.000 0.997 173 F HN -0.023 nan 8.300 nan 0.000 0.479 174 T N 1.714 116.370 114.554 0.170 0.000 2.708 174 T HA -0.179 4.171 4.350 -0.000 0.000 0.266 174 T C 2.140 176.791 174.700 -0.081 0.000 1.037 174 T CA 1.876 64.019 62.100 0.072 0.000 1.146 174 T CB -0.518 68.424 68.868 0.123 0.000 0.865 174 T HN 0.252 nan 8.240 nan 0.000 0.435 175 L N 0.315 121.509 121.223 -0.048 0.000 2.017 175 L HA -0.046 4.294 4.340 -0.000 0.000 0.208 175 L C 2.537 179.327 176.870 -0.133 0.000 1.073 175 L CA 1.149 55.958 54.840 -0.051 0.000 0.745 175 L CB -0.682 41.395 42.059 0.029 0.000 0.894 175 L HN 0.237 nan 8.230 nan 0.000 0.432 176 L N -0.581 120.489 121.223 -0.256 0.000 2.012 176 L HA -0.257 4.083 4.340 -0.000 0.000 0.210 176 L C 2.737 179.415 176.870 -0.320 0.000 1.073 176 L CA 1.205 55.852 54.840 -0.322 0.000 0.748 176 L CB -0.430 41.311 42.059 -0.531 0.000 0.891 176 L HN 0.289 nan 8.230 nan 0.000 0.431 177 Q N -0.043 119.462 119.800 -0.493 0.000 2.124 177 Q HA -0.157 4.183 4.340 -0.000 0.000 0.202 177 Q C 2.168 177.962 176.000 -0.343 0.000 0.977 177 Q CA 1.920 57.434 55.803 -0.480 0.000 0.850 177 Q CB -0.231 28.105 28.738 -0.672 0.000 0.901 177 Q HN 0.454 nan 8.270 nan 0.000 0.429 178 A N -0.400 122.271 122.820 -0.249 0.000 1.902 178 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 178 A C 2.249 179.861 177.584 0.048 0.000 1.181 178 A CA 1.949 53.918 52.037 -0.113 0.000 0.623 178 A CB -1.121 17.845 19.000 -0.057 0.000 0.818 178 A HN 0.515 nan 8.150 nan 0.000 0.443 179 S N -0.392 115.321 115.700 0.022 0.000 2.356 179 S HA -0.203 4.267 4.470 -0.000 0.000 0.223 179 S C 1.846 176.551 174.600 0.175 0.000 1.032 179 S CA 1.613 59.872 58.200 0.098 0.000 1.005 179 S CB -0.436 62.788 63.200 0.040 0.000 0.867 179 S HN 0.528 nan 8.310 nan 0.000 0.449 180 E N 0.210 120.493 120.200 0.138 0.000 2.085 180 E HA -0.113 4.237 4.350 -0.000 0.000 0.194 180 E C 1.934 178.754 176.600 0.367 0.000 0.994 180 E CA 1.166 57.699 56.400 0.221 0.000 0.801 180 E CB -0.581 29.260 29.700 0.235 0.000 0.743 180 E HN 0.658 nan 8.360 nan 0.000 0.453 181 Y N -0.074 120.359 120.300 0.223 0.000 2.128 181 Y HA -0.252 4.298 4.550 -0.000 0.000 0.284 181 Y C 2.334 178.337 175.900 0.172 0.000 1.154 181 Y CA 0.849 59.130 58.100 0.300 0.000 1.149 181 Y CB -1.139 37.510 38.460 0.316 0.000 0.976 181 Y HN 0.172 nan 8.280 nan 0.000 0.505 182 Y N 1.150 121.577 120.300 0.211 0.000 2.181 182 Y HA -0.175 4.375 4.550 -0.000 0.000 0.288 182 Y C 2.132 178.052 175.900 0.033 0.000 1.146 182 Y CA 1.753 59.905 58.100 0.086 0.000 1.164 182 Y CB -0.120 38.382 38.460 0.069 0.000 0.982 182 Y HN 0.038 nan 8.280 nan 0.000 0.515 183 E N 0.642 120.844 120.200 0.004 0.000 2.274 183 E HA 0.055 4.405 4.350 -0.000 0.000 0.194 183 E C 0.832 177.349 176.600 -0.138 0.000 0.996 183 E CA 0.692 57.042 56.400 -0.084 0.000 0.840 183 E CB -0.632 29.092 29.700 0.039 0.000 0.772 183 E HN 0.374 nan 8.360 nan 0.000 0.491 184 A N 3.366 126.099 122.820 -0.146 0.000 2.546 184 A HA 0.088 4.408 4.320 -0.000 0.000 0.243 184 A C -1.171 176.178 177.584 -0.391 0.000 1.063 184 A CA -0.735 51.097 52.037 -0.343 0.000 0.757 184 A CB 0.094 18.749 19.000 -0.575 0.000 0.991 184 A HN -0.047 nan 8.150 nan 0.000 0.503 185 P HA 0.083 nan 4.420 nan 0.000 0.245 185 P C -0.345 176.938 177.300 -0.028 0.000 1.212 185 P CA 0.576 63.601 63.100 -0.126 0.000 0.774 185 P CB -0.295 31.401 31.700 -0.007 0.000 0.999 186 F N -0.931 119.012 119.950 -0.012 0.000 2.611 186 F HA 0.784 5.311 4.527 -0.000 0.000 0.324 186 F C 0.120 175.961 175.800 0.069 0.000 1.061 186 F CA -1.122 56.886 58.000 0.012 0.000 0.954 186 F CB 0.852 39.853 39.000 0.001 0.000 1.301 186 F HN -0.269 nan 8.300 nan 0.000 0.482 187 T N -1.723 112.960 114.554 0.216 0.000 2.773 187 T HA 0.412 4.762 4.350 -0.000 0.000 0.278 187 T C 0.504 175.270 174.700 0.111 0.000 1.011 187 T CA -0.615 61.454 62.100 -0.050 0.000 1.014 187 T CB 1.494 70.273 68.868 -0.147 0.000 1.293 187 T HN 0.954 nan 8.240 nan 0.000 0.554 188 I N 1.049 121.511 120.570 -0.181 0.000 2.493 188 I HA -0.102 4.068 4.170 -0.000 0.000 0.254 188 I C 2.089 178.256 176.117 0.083 0.000 1.160 188 I CA 1.610 62.941 61.300 0.053 0.000 1.445 188 I CB -0.079 37.868 38.000 -0.088 0.000 1.086 188 I HN 0.816 nan 8.210 nan 0.000 0.433 189 S N -1.101 114.610 115.700 0.018 0.000 2.650 189 S HA 0.038 4.508 4.470 -0.000 0.000 0.219 189 S C 0.529 175.160 174.600 0.052 0.000 0.960 189 S CA -0.186 58.027 58.200 0.021 0.000 0.925 189 S CB -0.379 62.809 63.200 -0.020 0.000 0.775 189 S HN 0.309 nan 8.310 nan 0.000 0.525 190 D N 2.965 123.429 120.400 0.107 0.000 2.845 190 D HA 0.455 5.095 4.640 -0.000 0.000 0.235 190 D C 1.269 177.630 176.300 0.101 0.000 1.158 190 D CA 0.685 54.746 54.000 0.101 0.000 0.990 190 D CB -0.096 40.791 40.800 0.145 0.000 1.094 190 D HN 0.524 nan 8.370 nan 0.000 0.486 191 G N -0.122 108.726 108.800 0.080 0.000 2.692 191 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.248 191 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.248 191 G C 1.091 176.077 174.900 0.144 0.000 1.340 191 G CA -0.220 44.932 45.100 0.087 0.000 0.896 191 G HN 0.344 nan 8.290 nan 0.000 0.570 192 V N -0.082 119.933 119.914 0.168 0.000 2.594 192 V HA -0.091 4.029 4.120 -0.000 0.000 0.253 192 V C 2.176 178.467 176.094 0.329 0.000 1.069 192 V CA 3.055 65.501 62.300 0.244 0.000 1.082 192 V CB -0.815 31.176 31.823 0.281 0.000 0.680 192 V HN 0.746 nan 8.190 nan 0.000 0.469 193 Y N 1.200 121.573 120.300 0.122 0.000 2.184 193 Y HA 0.020 4.570 4.550 -0.000 0.000 0.290 193 Y C 2.308 178.262 175.900 0.091 0.000 1.129 193 Y CA 2.025 60.156 58.100 0.051 0.000 1.144 193 Y CB -0.753 37.460 38.460 -0.412 0.000 0.995 193 Y HN 0.236 nan 8.280 nan 0.000 0.513 194 G N -1.243 107.740 108.800 0.305 0.000 2.422 194 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.218 194 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.218 194 G C 1.770 176.916 174.900 0.411 0.000 1.140 194 G CA 0.908 46.269 45.100 0.434 0.000 0.775 194 G HN 0.429 nan 8.290 nan 0.000 0.545 195 S N 0.346 116.209 115.700 0.272 0.000 2.344 195 S HA -0.128 4.342 4.470 -0.000 0.000 0.217 195 S C 2.548 177.271 174.600 0.205 0.000 1.033 195 S CA 1.737 60.072 58.200 0.226 0.000 1.017 195 S CB -0.652 62.655 63.200 0.178 0.000 0.941 195 S HN 0.402 nan 8.310 nan 0.000 0.430 196 T N 1.719 116.386 114.554 0.188 0.000 2.665 196 T HA -0.135 4.215 4.350 -0.000 0.000 0.268 196 T C 1.449 176.163 174.700 0.023 0.000 1.035 196 T CA 1.622 63.812 62.100 0.149 0.000 1.151 196 T CB -0.485 68.540 68.868 0.262 0.000 0.862 196 T HN 0.372 nan 8.240 nan 0.000 0.438 197 F N 0.623 120.449 119.950 -0.207 0.000 2.075 197 F HA -0.040 4.487 4.527 -0.000 0.000 0.297 197 F C 1.722 177.302 175.800 -0.366 0.000 1.113 197 F CA 1.350 59.102 58.000 -0.413 0.000 1.218 197 F CB -0.362 38.275 39.000 -0.604 0.000 0.984 197 F HN 0.129 nan 8.300 nan 0.000 0.472 198 F N -0.237 119.853 119.950 0.233 0.000 2.293 198 F HA -0.062 4.465 4.527 -0.000 0.000 0.297 198 F C 2.408 178.200 175.800 -0.014 0.000 1.089 198 F CA 1.318 59.366 58.000 0.080 0.000 1.377 198 F CB -1.002 38.020 39.000 0.037 0.000 1.051 198 F HN -0.002 nan 8.300 nan 0.000 0.511 199 V N -1.821 118.145 119.914 0.087 0.000 2.488 199 V HA 0.040 4.160 4.120 -0.000 0.000 0.246 199 V C 2.275 178.263 176.094 -0.176 0.000 1.046 199 V CA 1.294 63.560 62.300 -0.058 0.000 1.053 199 V CB -1.239 30.546 31.823 -0.063 0.000 0.679 199 V HN 0.132 nan 8.190 nan 0.000 0.458 200 A N 2.004 124.678 122.820 -0.244 0.000 1.845 200 A HA -0.182 4.138 4.320 -0.000 0.000 0.215 200 A C 2.556 180.145 177.584 0.009 0.000 1.195 200 A CA 3.121 55.017 52.037 -0.234 0.000 0.616 200 A CB -1.502 17.294 19.000 -0.339 0.000 0.832 200 A HN 0.827 nan 8.150 nan 0.000 0.443 201 T N -2.947 111.558 114.554 -0.082 0.000 2.995 201 T HA 0.119 4.469 4.350 -0.000 0.000 0.269 201 T C 1.785 176.709 174.700 0.373 0.000 1.091 201 T CA 1.464 63.641 62.100 0.128 0.000 1.128 201 T CB -0.527 68.315 68.868 -0.043 0.000 0.891 201 T HN 0.406 nan 8.240 nan 0.000 0.492 202 G N 0.261 109.253 108.800 0.320 0.000 2.402 202 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.216 202 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.216 202 G C 1.165 176.218 174.900 0.255 0.000 1.162 202 G CA 0.253 45.560 45.100 0.345 0.000 0.777 202 G HN 0.463 nan 8.290 nan 0.000 0.539 203 F N 0.468 120.560 119.950 0.236 0.000 2.186 203 F HA 0.007 4.534 4.527 -0.000 0.000 0.299 203 F C 2.482 178.617 175.800 0.560 0.000 1.090 203 F CA 1.316 59.505 58.000 0.315 0.000 1.307 203 F CB -0.410 38.606 39.000 0.027 0.000 1.019 203 F HN 0.257 nan 8.300 nan 0.000 0.489 204 H N -0.212 119.240 119.070 0.637 0.000 2.353 204 H HA -0.094 4.462 4.556 -0.000 0.000 0.300 204 H C 2.355 177.909 175.328 0.376 0.000 1.090 204 H CA 1.571 57.879 56.048 0.433 0.000 1.327 204 H CB -0.586 29.317 29.762 0.236 0.000 1.383 204 H HN 0.318 nan 8.280 nan 0.000 0.508 205 G N 1.405 110.482 108.800 0.461 0.000 2.442 205 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.219 205 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.219 205 G C 1.864 176.913 174.900 0.248 0.000 1.141 205 G CA 0.816 46.115 45.100 0.331 0.000 0.763 205 G HN 0.447 nan 8.290 nan 0.000 0.554 206 L N -0.164 121.258 121.223 0.330 0.000 2.093 206 L HA 0.040 4.380 4.340 -0.000 0.000 0.208 206 L C 2.514 179.576 176.870 0.319 0.000 1.085 206 L CA 1.909 56.935 54.840 0.311 0.000 0.755 206 L CB -0.519 41.755 42.059 0.359 0.000 0.904 206 L HN 0.256 nan 8.230 nan 0.000 0.435 207 H N -1.639 117.585 119.070 0.256 0.000 2.462 207 H HA -0.005 4.551 4.556 -0.000 0.000 0.292 207 H C 2.198 177.595 175.328 0.116 0.000 1.049 207 H CA 1.416 57.617 56.048 0.255 0.000 1.334 207 H CB -0.233 29.669 29.762 0.232 0.000 1.404 207 H HN 0.200 nan 8.280 nan 0.000 0.544 208 V N 0.339 120.266 119.914 0.021 0.000 2.515 208 V HA -0.171 3.949 4.120 -0.000 0.000 0.250 208 V C 2.177 178.391 176.094 0.201 0.000 1.058 208 V CA 1.385 63.662 62.300 -0.039 0.000 1.064 208 V CB -0.340 31.343 31.823 -0.234 0.000 0.675 208 V HN 0.403 nan 8.190 nan 0.000 0.461 209 I N -0.629 120.053 120.570 0.187 0.000 2.406 209 I HA -0.169 4.001 4.170 -0.000 0.000 0.249 209 I C 2.235 178.467 176.117 0.191 0.000 1.122 209 I CA 1.447 62.853 61.300 0.176 0.000 1.431 209 I CB -0.206 37.879 38.000 0.140 0.000 1.087 209 I HN 0.220 nan 8.210 nan 0.000 0.424 210 I N 0.900 121.599 120.570 0.215 0.000 2.179 210 I HA -0.217 3.953 4.170 -0.000 0.000 0.242 210 I C 2.673 178.966 176.117 0.293 0.000 1.088 210 I CA 1.727 63.146 61.300 0.198 0.000 1.357 210 I CB -0.822 37.288 38.000 0.184 0.000 1.051 210 I HN 0.255 nan 8.210 nan 0.000 0.409 211 G N -0.199 108.917 108.800 0.526 0.000 2.422 211 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.218 211 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.218 211 G C 1.760 176.865 174.900 0.340 0.000 1.146 211 G CA 0.925 46.420 45.100 0.658 0.000 0.769 211 G HN 0.345 nan 8.290 nan 0.000 0.547 212 S N 0.190 116.051 115.700 0.269 0.000 2.356 212 S HA -0.167 4.303 4.470 -0.000 0.000 0.223 212 S C 2.690 177.304 174.600 0.023 0.000 1.032 212 S CA 1.990 60.206 58.200 0.026 0.000 1.005 212 S CB -0.584 62.658 63.200 0.071 0.000 0.867 212 S HN 0.694 nan 8.310 nan 0.000 0.449 213 T N 0.487 115.096 114.554 0.093 0.000 2.915 213 T HA -0.065 4.285 4.350 -0.000 0.000 0.269 213 T C 1.598 176.375 174.700 0.128 0.000 1.071 213 T CA 0.764 62.916 62.100 0.088 0.000 1.132 213 T CB -0.474 68.441 68.868 0.078 0.000 0.878 213 T HN 0.239 nan 8.240 nan 0.000 0.479 214 F N 2.088 121.985 119.950 -0.087 0.000 2.134 214 F HA 0.191 4.718 4.527 -0.000 0.000 0.299 214 F C 1.929 177.649 175.800 -0.134 0.000 1.097 214 F CA 0.447 58.348 58.000 -0.165 0.000 1.264 214 F CB -0.862 38.006 39.000 -0.220 0.000 1.001 214 F HN 0.196 nan 8.300 nan 0.000 0.479 215 L N -0.592 120.602 121.223 -0.048 0.000 2.156 215 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 215 L C 2.527 179.373 176.870 -0.039 0.000 1.095 215 L CA 0.894 55.611 54.840 -0.206 0.000 0.770 215 L CB -0.552 41.260 42.059 -0.413 0.000 0.914 215 L HN 0.075 nan 8.230 nan 0.000 0.439 216 I N -0.874 119.705 120.570 0.014 0.000 2.252 216 I HA -0.247 3.923 4.170 -0.000 0.000 0.245 216 I C 2.452 178.726 176.117 0.260 0.000 1.102 216 I CA 0.903 62.259 61.300 0.094 0.000 1.385 216 I CB -0.132 37.933 38.000 0.109 0.000 1.064 216 I HN 0.003 nan 8.210 nan 0.000 0.414 217 V N 0.270 120.328 119.914 0.241 0.000 2.287 217 V HA -0.345 3.775 4.120 -0.000 0.000 0.248 217 V C 2.551 178.790 176.094 0.243 0.000 1.053 217 V CA 1.935 64.393 62.300 0.263 0.000 1.027 217 V CB -0.581 31.366 31.823 0.207 0.000 0.646 217 V HN 0.573 nan 8.190 nan 0.000 0.447 218 C N -0.787 118.644 119.300 0.218 0.000 2.422 218 C HA -0.154 4.306 4.460 -0.000 0.000 0.279 218 C C 2.509 177.648 174.990 0.249 0.000 1.305 218 C CA 0.905 60.097 59.018 0.291 0.000 1.757 218 C CB -1.306 26.561 27.740 0.211 0.000 1.962 218 C HN 0.648 nan 8.230 nan 0.000 0.499 219 F N 0.837 120.775 119.950 -0.020 0.000 2.075 219 F HA -0.083 4.444 4.527 -0.000 0.000 0.297 219 F C 1.966 177.604 175.800 -0.271 0.000 1.113 219 F CA 1.700 59.585 58.000 -0.191 0.000 1.218 219 F CB -0.596 38.196 39.000 -0.347 0.000 0.984 219 F HN 0.158 nan 8.300 nan 0.000 0.472 220 F N 0.613 120.590 119.950 0.046 0.000 2.171 220 F HA -0.099 4.428 4.527 -0.000 0.000 0.300 220 F C 2.538 178.147 175.800 -0.318 0.000 1.090 220 F CA 1.428 59.356 58.000 -0.119 0.000 1.293 220 F CB -0.821 38.183 39.000 0.007 0.000 1.013 220 F HN -0.155 nan 8.300 nan 0.000 0.486 221 R N -0.263 120.117 120.500 -0.201 0.000 2.096 221 R HA -0.222 4.118 4.340 -0.000 0.000 0.235 221 R C 2.142 178.010 176.300 -0.720 0.000 1.127 221 R CA 1.538 57.239 56.100 -0.666 0.000 0.968 221 R CB -0.451 29.478 30.300 -0.618 0.000 0.861 221 R HN 0.262 nan 8.270 nan 0.000 0.440 222 Q N 1.090 120.611 119.800 -0.465 0.000 2.083 222 Q HA -0.053 4.287 4.340 -0.000 0.000 0.198 222 Q C 1.937 177.603 176.000 -0.556 0.000 0.969 222 Q CA 1.275 56.839 55.803 -0.399 0.000 0.838 222 Q CB -0.222 28.375 28.738 -0.235 0.000 0.900 222 Q HN 0.312 nan 8.270 nan 0.000 0.436 223 L N 0.301 121.177 121.223 -0.578 0.000 2.129 223 L HA -0.180 4.160 4.340 -0.000 0.000 0.212 223 L C 1.391 178.040 176.870 -0.369 0.000 1.087 223 L CA 1.475 56.008 54.840 -0.511 0.000 0.757 223 L CB -0.247 41.599 42.059 -0.355 0.000 0.896 223 L HN 0.250 nan 8.230 nan 0.000 0.434 224 K N -0.532 119.722 120.400 -0.243 0.000 2.446 224 K HA 0.081 4.401 4.320 -0.000 0.000 0.203 224 K C -0.145 176.648 176.600 0.322 0.000 1.027 224 K CA -0.166 56.166 56.287 0.074 0.000 1.166 224 K CB 0.217 32.735 32.500 0.030 0.000 0.869 224 K HN 0.062 nan 8.250 nan 0.000 0.504 225 F N -0.223 119.690 119.950 -0.062 0.000 3.006 225 F HA -0.269 4.258 4.527 -0.000 0.000 0.289 225 F C 1.133 176.954 175.800 0.036 0.000 0.772 225 F CA 0.601 58.595 58.000 -0.011 0.000 1.162 225 F CB -2.372 36.638 39.000 0.016 0.000 1.382 225 F HN 0.335 nan 8.300 nan 0.000 0.406 226 H N -1.358 117.604 119.070 -0.179 0.000 2.422 226 H HA -0.007 4.549 4.556 -0.000 0.000 0.298 226 H C 0.886 176.054 175.328 -0.266 0.000 1.098 226 H CA 1.424 57.296 56.048 -0.294 0.000 1.315 226 H CB -0.166 29.266 29.762 -0.550 0.000 1.382 226 H HN 0.194 nan 8.280 nan 0.000 0.523 227 F N 0.607 120.634 119.950 0.128 0.000 2.385 227 F HA 0.317 4.844 4.527 -0.000 0.000 0.336 227 F C 1.154 177.012 175.800 0.096 0.000 1.100 227 F CA -1.107 56.950 58.000 0.096 0.000 1.116 227 F CB 0.835 39.843 39.000 0.014 0.000 1.166 227 F HN -0.143 nan 8.300 nan 0.000 0.511 228 T N -2.368 112.395 114.554 0.348 0.000 2.952 228 T HA 0.324 4.674 4.350 -0.000 0.000 0.286 228 T C 1.001 175.869 174.700 0.280 0.000 1.024 228 T CA -0.195 62.047 62.100 0.238 0.000 1.029 228 T CB 1.404 70.377 68.868 0.175 0.000 1.094 228 T HN 0.570 nan 8.240 nan 0.000 0.515 229 S N 0.921 116.732 115.700 0.185 0.000 2.493 229 S HA -0.121 4.349 4.470 -0.000 0.000 0.243 229 S C 1.082 175.822 174.600 0.233 0.000 0.991 229 S CA 1.179 59.483 58.200 0.173 0.000 0.957 229 S CB -0.838 62.415 63.200 0.089 0.000 0.756 229 S HN 0.840 nan 8.310 nan 0.000 0.521 230 N N -0.788 118.010 118.700 0.164 0.000 2.239 230 N HA 0.165 4.905 4.740 -0.000 0.000 0.208 230 N C -0.160 175.276 175.510 -0.123 0.000 1.200 230 N CA -0.137 52.928 53.050 0.024 0.000 0.895 230 N CB 0.466 38.976 38.487 0.039 0.000 1.085 230 N HN 0.512 nan 8.380 nan 0.000 0.500 231 H N 1.026 120.036 119.070 -0.101 0.000 2.762 231 H HA 0.210 4.766 4.556 -0.000 0.000 0.310 231 H C -0.822 174.528 175.328 0.038 0.000 1.004 231 H CA -0.650 55.348 56.048 -0.083 0.000 1.267 231 H CB 0.185 29.976 29.762 0.047 0.000 1.437 231 H HN 0.225 nan 8.280 nan 0.000 0.498 232 H N 4.240 123.536 119.070 0.375 0.000 3.229 232 H HA -0.034 4.522 4.556 -0.000 0.000 0.211 232 H C -0.234 175.176 175.328 0.137 0.000 1.364 232 H CA -0.418 55.777 56.048 0.245 0.000 1.270 232 H CB -0.973 28.670 29.762 -0.199 0.000 2.309 232 H HN 0.511 nan 8.280 nan 0.000 0.520 233 F N 3.022 123.086 119.950 0.190 0.000 2.161 233 F HA -0.030 4.497 4.527 -0.000 0.000 0.300 233 F C 2.294 178.105 175.800 0.017 0.000 1.089 233 F CA 2.125 60.148 58.000 0.038 0.000 1.282 233 F CB -0.317 38.713 39.000 0.050 0.000 1.010 233 F HN 0.437 nan 8.300 nan 0.000 0.485 234 G N -0.603 108.221 108.800 0.041 0.000 2.469 234 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.220 234 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.220 234 G C 1.666 176.376 174.900 -0.317 0.000 1.136 234 G CA 0.979 46.071 45.100 -0.015 0.000 0.759 234 G HN 0.466 nan 8.290 nan 0.000 0.562 235 F N 1.133 120.771 119.950 -0.520 0.000 2.187 235 F HA 0.154 4.681 4.527 -0.000 0.000 0.295 235 F C 2.630 177.977 175.800 -0.756 0.000 1.091 235 F CA 1.444 59.021 58.000 -0.706 0.000 1.308 235 F CB -0.030 38.425 39.000 -0.907 0.000 1.030 235 F HN 0.198 nan 8.300 nan 0.000 0.487 236 E N 0.342 120.126 120.200 -0.693 0.000 2.058 236 E HA -0.242 4.108 4.350 -0.000 0.000 0.194 236 E C 2.363 178.067 176.600 -1.494 0.000 0.997 236 E CA 1.151 56.933 56.400 -1.031 0.000 0.801 236 E CB -0.445 28.761 29.700 -0.824 0.000 0.746 236 E HN 0.494 nan 8.360 nan 0.000 0.450 237 A N 1.191 123.146 122.820 -1.441 0.000 1.902 237 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 237 A C 2.465 179.658 177.584 -0.652 0.000 1.181 237 A CA 1.755 53.211 52.037 -0.967 0.000 0.623 237 A CB -1.186 17.367 19.000 -0.745 0.000 0.818 237 A HN 0.371 nan 8.150 nan 0.000 0.443 238 G N -0.512 107.585 108.800 -1.172 0.000 2.469 238 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.220 238 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.220 238 G C 1.696 176.161 174.900 -0.725 0.000 1.136 238 G CA 1.595 45.825 45.100 -1.450 0.000 0.759 238 G HN 0.819 nan 8.290 nan 0.000 0.562 239 A N -0.029 122.288 122.820 -0.837 0.000 1.897 239 A HA 0.083 4.403 4.320 -0.000 0.000 0.215 239 A C 2.187 179.741 177.584 -0.049 0.000 1.181 239 A CA 1.409 53.109 52.037 -0.562 0.000 0.620 239 A CB -0.559 17.986 19.000 -0.758 0.000 0.821 239 A HN 0.416 nan 8.150 nan 0.000 0.443 240 W N -1.134 120.107 121.300 -0.098 0.000 2.355 240 W HA -0.149 4.511 4.660 -0.000 0.000 0.309 240 W C 2.176 178.823 176.519 0.214 0.000 1.206 240 W CA 0.844 58.254 57.345 0.109 0.000 1.284 240 W CB -1.620 27.901 29.460 0.102 0.000 1.145 240 W HN 0.545 nan 8.180 nan 0.000 0.502 241 Y N -0.939 119.564 120.300 0.338 0.000 2.207 241 Y HA -0.266 4.284 4.550 -0.000 0.000 0.287 241 Y C 2.592 178.728 175.900 0.393 0.000 1.156 241 Y CA 2.067 60.399 58.100 0.387 0.000 1.182 241 Y CB -0.874 37.822 38.460 0.393 0.000 0.979 241 Y HN -0.015 nan 8.280 nan 0.000 0.521 242 W N 0.351 121.712 121.300 0.102 0.000 2.358 242 W HA -0.246 4.414 4.660 -0.000 0.000 0.303 242 W C 1.796 178.263 176.519 -0.087 0.000 1.208 242 W CA 2.199 59.494 57.345 -0.084 0.000 1.274 242 W CB -0.508 28.791 29.460 -0.268 0.000 1.138 242 W HN 0.311 nan 8.180 nan 0.000 0.515 243 H N -1.383 117.780 119.070 0.154 0.000 2.423 243 H HA -0.184 4.372 4.556 -0.000 0.000 0.297 243 H C 1.933 177.261 175.328 -0.000 0.000 1.075 243 H CA 1.836 57.908 56.048 0.040 0.000 1.342 243 H CB -0.560 29.276 29.762 0.124 0.000 1.395 243 H HN 0.124 nan 8.280 nan 0.000 0.530 244 F N 0.862 120.816 119.950 0.006 0.000 2.075 244 F HA -0.197 4.330 4.527 -0.000 0.000 0.297 244 F C 2.077 177.760 175.800 -0.196 0.000 1.113 244 F CA 0.960 58.905 58.000 -0.090 0.000 1.218 244 F CB -0.817 38.110 39.000 -0.122 0.000 0.984 244 F HN -0.115 nan 8.300 nan 0.000 0.472 245 V N 0.973 120.563 119.914 -0.539 0.000 2.380 245 V HA -0.320 3.800 4.120 -0.000 0.000 0.251 245 V C 2.308 178.122 176.094 -0.468 0.000 1.063 245 V CA 2.351 64.223 62.300 -0.714 0.000 1.055 245 V CB -0.817 30.577 31.823 -0.716 0.000 0.657 245 V HN 0.461 nan 8.190 nan 0.000 0.455 246 D N -0.106 120.023 120.400 -0.451 0.000 2.097 246 D HA -0.127 4.513 4.640 -0.000 0.000 0.197 246 D C 2.100 178.348 176.300 -0.086 0.000 0.984 246 D CA 1.505 55.333 54.000 -0.288 0.000 0.826 246 D CB -0.099 40.568 40.800 -0.221 0.000 0.973 246 D HN 0.263 nan 8.370 nan 0.000 0.460 247 V N 0.269 120.136 119.914 -0.078 0.000 2.343 247 V HA -0.193 3.927 4.120 -0.000 0.000 0.247 247 V C 2.801 178.929 176.094 0.056 0.000 1.051 247 V CA 1.135 63.448 62.300 0.022 0.000 1.036 247 V CB -0.367 31.499 31.823 0.071 0.000 0.654 247 V HN 0.094 nan 8.190 nan 0.000 0.451 248 V N -0.338 119.461 119.914 -0.191 0.000 2.332 248 V HA -0.312 3.808 4.120 -0.000 0.000 0.248 248 V C 2.120 178.164 176.094 -0.083 0.000 1.055 248 V CA 2.459 64.610 62.300 -0.248 0.000 1.038 248 V CB -0.705 30.692 31.823 -0.710 0.000 0.651 248 V HN 0.823 nan 8.190 nan 0.000 0.450 249 W N 0.295 121.412 121.300 -0.306 0.000 2.358 249 W HA -0.180 4.480 4.660 -0.000 0.000 0.303 249 W C 2.092 178.537 176.519 -0.124 0.000 1.208 249 W CA 1.540 58.639 57.345 -0.410 0.000 1.274 249 W CB -0.300 28.922 29.460 -0.396 0.000 1.138 249 W HN 0.241 nan 8.180 nan 0.000 0.515 250 L N -0.143 121.010 121.223 -0.116 0.000 2.079 250 L HA -0.276 4.064 4.340 -0.000 0.000 0.210 250 L C 2.539 179.248 176.870 -0.268 0.000 1.081 250 L CA 1.641 56.350 54.840 -0.218 0.000 0.752 250 L CB -1.029 40.926 42.059 -0.174 0.000 0.896 250 L HN -0.114 nan 8.230 nan 0.000 0.433 251 F N -0.510 119.339 119.950 -0.168 0.000 2.206 251 F HA -0.171 4.356 4.527 -0.000 0.000 0.298 251 F C 2.277 178.098 175.800 0.035 0.000 1.090 251 F CA 1.029 58.962 58.000 -0.112 0.000 1.323 251 F CB -0.337 38.464 39.000 -0.332 0.000 1.028 251 F HN -0.083 nan 8.300 nan 0.000 0.492 252 L N -1.370 119.917 121.223 0.106 0.000 1.989 252 L HA -0.285 4.055 4.340 -0.000 0.000 0.211 252 L C 2.399 179.146 176.870 -0.205 0.000 1.071 252 L CA 1.663 56.428 54.840 -0.124 0.000 0.749 252 L CB -0.974 40.843 42.059 -0.403 0.000 0.890 252 L HN 0.139 nan 8.230 nan 0.000 0.431 253 Y N 0.577 120.478 120.300 -0.667 0.000 2.040 253 Y HA -0.309 4.241 4.550 -0.000 0.000 0.275 253 Y C 2.454 178.329 175.900 -0.043 0.000 1.171 253 Y CA 2.095 59.891 58.100 -0.507 0.000 1.123 253 Y CB -0.493 37.510 38.460 -0.761 0.000 0.963 253 Y HN -0.152 nan 8.280 nan 0.000 0.493 254 V N -0.847 119.082 119.914 0.026 0.000 2.358 254 V HA -0.290 3.830 4.120 -0.000 0.000 0.246 254 V C 2.331 178.577 176.094 0.253 0.000 1.047 254 V CA 2.024 64.452 62.300 0.214 0.000 1.035 254 V CB -0.878 31.058 31.823 0.188 0.000 0.658 254 V HN 0.400 nan 8.190 nan 0.000 0.452 255 S N 0.024 115.827 115.700 0.171 0.000 2.325 255 S HA 0.004 4.474 4.470 -0.000 0.000 0.213 255 S C 1.891 176.480 174.600 -0.019 0.000 1.031 255 S CA 1.556 59.852 58.200 0.159 0.000 0.984 255 S CB -0.243 63.028 63.200 0.118 0.000 0.939 255 S HN 0.452 nan 8.310 nan 0.000 0.438 256 I N -0.325 120.006 120.570 -0.398 0.000 2.277 256 I HA -0.094 4.076 4.170 -0.000 0.000 0.243 256 I C 2.063 178.093 176.117 -0.145 0.000 1.094 256 I CA 1.232 62.189 61.300 -0.572 0.000 1.393 256 I CB -0.320 37.160 38.000 -0.867 0.000 1.078 256 I HN 0.244 nan 8.210 nan 0.000 0.417 257 Y N -0.810 119.418 120.300 -0.121 0.000 2.243 257 Y HA -0.187 4.363 4.550 -0.000 0.000 0.293 257 Y C 2.202 178.110 175.900 0.013 0.000 1.124 257 Y CA 1.292 59.363 58.100 -0.049 0.000 1.159 257 Y CB -0.318 38.008 38.460 -0.224 0.000 1.008 257 Y HN 0.202 nan 8.280 nan 0.000 0.527 258 W N -0.883 120.348 121.300 -0.115 0.000 2.702 258 W HA -0.076 4.584 4.660 -0.000 0.000 0.310 258 W C 2.222 178.774 176.519 0.055 0.000 1.084 258 W CA 0.163 57.446 57.345 -0.103 0.000 1.511 258 W CB -1.553 27.784 29.460 -0.205 0.000 1.223 258 W HN 0.201 nan 8.180 nan 0.000 0.482 259 W N 1.437 122.826 121.300 0.149 0.000 2.338 259 W HA -0.098 4.562 4.660 -0.000 0.000 0.304 259 W C 2.119 178.751 176.519 0.188 0.000 1.212 259 W CA 2.855 60.233 57.345 0.055 0.000 1.264 259 W CB -0.793 28.712 29.460 0.075 0.000 1.142 259 W HN 0.023 nan 8.180 nan 0.000 0.512 260 G N 0.271 109.373 108.800 0.503 0.000 3.155 260 G HA2 0.273 4.233 3.960 -0.000 0.000 0.213 260 G HA3 0.273 4.233 3.960 -0.000 0.000 0.213 260 G C -0.283 174.897 174.900 0.468 0.000 1.196 260 G CA 0.423 45.864 45.100 0.568 0.000 0.846 260 G HN 0.132 nan 8.290 nan 0.000 0.516 261 S N 0.000 115.814 115.700 0.190 0.000 2.498 261 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 261 S CA 0.000 58.279 58.200 0.132 0.000 1.107 261 S CB 0.000 63.307 63.200 0.178 0.000 0.593 261 S HN 0.000 nan 8.310 nan 0.000 0.517