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 3mnw_1_A DATA FIRST_RESID 0 DATA SEQUENCE LDIQLTQSPS SLAMXXGQKV TMRcKSSQSL RNYLAWYQQK PGQSPKLLVY DATA SEQUENCE FASIRESGVP DRFIGSGSGT DFTLTISSVQ AEDLADYFcL QHYNTPWTFG DATA SEQUENCE GGTKLEIKRT VAAPSVFIFP PSDEQLKSGT ASVVcLLNNF YPREAKVQWK DATA SEQUENCE VDNALQSGNS QESVTEQDSK DSTYSLSSTL TLSKADYEKH KVYAcEVTHQ DATA SEQUENCE GLSSPVTKSF NR 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 0 L HA 0.000 nan 4.340 nan 0.000 0.249 0 L C 0.000 176.894 176.870 0.040 0.000 1.165 0 L CA 0.000 54.859 54.840 0.031 0.000 0.813 0 L CB 0.000 42.077 42.059 0.030 0.000 0.961 1 D N 2.455 122.878 120.400 0.040 0.000 2.487 1 D HA 0.314 4.952 4.640 -0.005 0.000 0.243 1 D C 0.544 176.871 176.300 0.045 0.000 1.154 1 D CA 0.699 54.728 54.000 0.048 0.000 0.876 1 D CB 1.085 41.913 40.800 0.046 0.000 1.161 1 D HN 0.323 nan 8.370 nan 0.000 0.478 2 I N 3.154 123.754 120.570 0.049 0.000 2.556 2 I HA -0.068 4.099 4.170 -0.005 0.000 0.284 2 I C 0.779 176.914 176.117 0.029 0.000 1.114 2 I CA -0.054 61.267 61.300 0.035 0.000 1.418 2 I CB 0.360 38.378 38.000 0.030 0.000 1.394 2 I HN 0.025 nan 8.210 nan 0.000 0.552 3 Q N 7.140 126.957 119.800 0.029 0.000 2.256 3 Q HA 0.588 4.925 4.340 -0.005 0.000 0.257 3 Q C -0.810 175.211 176.000 0.034 0.000 0.936 3 Q CA -0.564 55.260 55.803 0.035 0.000 0.903 3 Q CB 2.543 31.303 28.738 0.038 0.000 1.263 3 Q HN 0.548 nan 8.270 nan 0.000 0.440 4 L N 1.834 123.082 121.223 0.042 0.000 2.356 4 L HA 0.458 4.795 4.340 -0.005 0.000 0.277 4 L C 0.037 176.951 176.870 0.074 0.000 0.996 4 L CA -0.743 54.126 54.840 0.048 0.000 0.822 4 L CB 2.093 44.166 42.059 0.024 0.000 1.256 4 L HN 0.612 nan 8.230 nan 0.000 0.413 5 T N 0.134 114.740 114.554 0.087 0.000 2.772 5 T HA 0.387 4.734 4.350 -0.005 0.000 0.288 5 T C -0.592 174.186 174.700 0.131 0.000 0.994 5 T CA -0.653 61.506 62.100 0.098 0.000 0.951 5 T CB 1.555 70.472 68.868 0.081 0.000 0.933 5 T HN 0.623 nan 8.240 nan 0.000 0.447 6 Q N 3.152 123.042 119.800 0.151 0.000 2.271 6 Q HA 0.625 4.962 4.340 -0.005 0.000 0.258 6 Q C -0.786 175.322 176.000 0.181 0.000 0.936 6 Q CA -0.626 55.300 55.803 0.206 0.000 0.909 6 Q CB 1.149 30.039 28.738 0.253 0.000 1.253 6 Q HN 0.951 nan 8.270 nan 0.000 0.440 7 S N 3.373 119.185 115.700 0.187 0.000 2.588 7 S HA 0.738 5.205 4.470 -0.005 0.000 0.275 7 S C -2.852 171.829 174.600 0.135 0.000 1.130 7 S CA -1.335 56.950 58.200 0.141 0.000 0.855 7 S CB 2.007 65.270 63.200 0.106 0.000 1.116 7 S HN 0.545 nan 8.310 nan 0.000 0.472 8 P HA 0.267 nan 4.420 nan 0.000 0.279 8 P C 0.861 178.228 177.300 0.112 0.000 1.282 8 P CA -0.462 62.693 63.100 0.091 0.000 0.788 8 P CB 0.658 32.398 31.700 0.068 0.000 1.139 9 S N -1.510 114.247 115.700 0.094 0.000 2.489 9 S HA 0.057 4.524 4.470 -0.005 0.000 0.228 9 S C 0.711 175.375 174.600 0.106 0.000 0.995 9 S CA 0.525 58.786 58.200 0.103 0.000 0.934 9 S CB -0.790 62.455 63.200 0.075 0.000 0.771 9 S HN 0.725 nan 8.310 nan 0.000 0.522 10 S N 0.352 116.106 115.700 0.090 0.000 2.543 10 S HA 0.694 5.161 4.470 -0.005 0.000 0.274 10 S C -1.322 173.329 174.600 0.084 0.000 1.149 10 S CA -1.130 57.128 58.200 0.096 0.000 0.866 10 S CB 1.240 64.486 63.200 0.076 0.000 1.111 10 S HN 0.736 nan 8.310 nan 0.000 0.457 11 L N -0.766 120.514 121.223 0.096 0.000 2.415 11 L HA 1.093 5.430 4.340 -0.005 0.000 0.256 11 L C -0.585 176.347 176.870 0.104 0.000 1.010 11 L CA -1.258 53.631 54.840 0.081 0.000 0.826 11 L CB 1.537 43.627 42.059 0.052 0.000 1.405 11 L HN 1.091 nan 8.230 nan 0.000 0.410 12 A N 2.782 125.665 122.820 0.105 0.000 2.319 12 A HA 0.787 5.104 4.320 -0.005 0.000 0.310 12 A C -0.034 177.600 177.584 0.084 0.000 1.152 12 A CA -0.625 51.492 52.037 0.134 0.000 0.783 12 A CB 0.936 20.065 19.000 0.214 0.000 1.184 12 A HN 1.008 nan 8.150 nan 0.000 0.474 17 Q N -0.316 119.456 119.800 -0.046 0.000 2.173 17 Q HA 0.578 4.915 4.340 -0.005 0.000 0.186 17 Q C -0.265 175.692 176.000 -0.071 0.000 1.018 17 Q CA -0.875 54.898 55.803 -0.049 0.000 1.064 17 Q CB 1.314 30.031 28.738 -0.034 0.000 1.130 17 Q HN 0.126 nan 8.270 nan 0.000 0.553 18 K N 0.660 121.018 120.400 -0.070 0.000 2.183 18 K HA 0.396 4.713 4.320 -0.005 0.000 0.274 18 K C -0.871 175.678 176.600 -0.085 0.000 1.009 18 K CA -0.591 55.642 56.287 -0.091 0.000 0.888 18 K CB 1.245 33.696 32.500 -0.083 0.000 1.078 18 K HN 0.546 nan 8.250 nan 0.000 0.459 19 V N 0.045 119.890 119.914 -0.115 0.000 2.864 19 V HA 0.679 4.796 4.120 -0.005 0.000 0.314 19 V C -0.826 175.189 176.094 -0.130 0.000 1.073 19 V CA -0.596 61.641 62.300 -0.104 0.000 0.956 19 V CB 1.900 33.663 31.823 -0.100 0.000 1.023 19 V HN 0.777 nan 8.190 nan 0.000 0.435 20 T N 5.899 120.392 114.554 -0.101 0.000 2.881 20 T HA 0.720 5.067 4.350 -0.005 0.000 0.290 20 T C -0.465 174.185 174.700 -0.084 0.000 1.000 20 T CA -0.493 61.542 62.100 -0.108 0.000 0.978 20 T CB 1.380 70.208 68.868 -0.066 0.000 0.997 20 T HN 1.120 nan 8.240 nan 0.000 0.443 21 M N 1.881 121.406 119.600 -0.124 0.000 2.572 21 M HA 0.785 5.262 4.480 -0.005 0.000 0.299 21 M C -1.379 174.941 176.300 0.034 0.000 1.205 21 M CA -0.984 54.296 55.300 -0.033 0.000 0.876 21 M CB 2.554 35.141 32.600 -0.023 0.000 1.728 21 M HN 0.341 nan 8.290 nan 0.000 0.458 22 R N 0.654 121.273 120.500 0.198 0.000 2.854 22 R HA 0.808 5.145 4.340 -0.005 0.000 0.271 22 R C -1.706 174.853 176.300 0.433 0.000 0.994 22 R CA -0.633 55.644 56.100 0.294 0.000 0.945 22 R CB 2.490 32.896 30.300 0.177 0.000 1.194 22 R HN 0.883 nan 8.270 nan 0.000 0.476 23 c N 1.916 120.790 118.600 0.456 0.000 2.446 23 c HA 0.483 5.050 4.570 -0.005 0.000 0.329 23 c C -1.191 173.076 174.090 0.296 0.000 1.166 23 c CA -0.747 55.781 56.329 0.332 0.000 1.341 23 c CB 0.729 43.355 42.510 0.193 0.000 1.970 23 c HN 0.830 nan 8.230 nan 0.000 0.452 24 K N 3.593 124.110 120.400 0.196 0.000 2.307 24 K HA 0.611 4.928 4.320 -0.005 0.000 0.263 24 K C -0.351 176.328 176.600 0.131 0.000 0.973 24 K CA 0.066 56.447 56.287 0.157 0.000 0.846 24 K CB 1.409 33.969 32.500 0.099 0.000 1.100 24 K HN 0.662 nan 8.250 nan 0.000 0.438 25 S N 1.883 117.674 115.700 0.151 0.000 2.554 25 S HA 0.131 4.598 4.470 -0.005 0.000 0.278 25 S C 0.906 175.537 174.600 0.052 0.000 1.242 25 S CA -0.321 57.938 58.200 0.099 0.000 1.051 25 S CB 0.915 64.199 63.200 0.139 0.000 0.986 25 S HN 0.754 nan 8.310 nan 0.000 0.502 26 S N 3.325 119.044 115.700 0.031 0.000 2.522 26 S HA 0.164 4.631 4.470 -0.005 0.000 0.227 26 S C 0.330 174.931 174.600 0.003 0.000 0.986 26 S CA 0.166 58.377 58.200 0.019 0.000 0.929 26 S CB -0.182 63.031 63.200 0.021 0.000 0.769 26 S HN 0.753 nan 8.310 nan 0.000 0.529 27 Q N 0.683 120.476 119.800 -0.012 0.000 2.377 27 Q HA 0.476 4.814 4.340 -0.005 0.000 0.279 27 Q C -1.127 174.814 176.000 -0.098 0.000 1.049 27 Q CA -0.486 55.289 55.803 -0.047 0.000 0.825 27 Q CB 2.098 30.811 28.738 -0.041 0.000 1.401 27 Q HN 0.214 nan 8.270 nan 0.000 0.404 28 S N 1.655 117.272 115.700 -0.139 0.000 2.552 28 S HA 0.172 4.639 4.470 -0.005 0.000 0.289 28 S C 0.053 174.381 174.600 -0.454 0.000 1.304 28 S CA 0.165 58.249 58.200 -0.193 0.000 1.063 28 S CB 0.128 63.221 63.200 -0.179 0.000 0.848 28 S HN 0.479 nan 8.310 nan 0.000 0.499 29 L N 3.748 124.780 121.223 -0.317 0.000 2.783 29 L HA 0.570 4.907 4.340 -0.005 0.000 0.205 29 L C 0.725 177.384 176.870 -0.352 0.000 1.985 29 L CA -1.571 52.949 54.840 -0.533 0.000 2.546 29 L CB -0.284 41.663 42.059 -0.187 0.000 2.829 29 L HN 0.547 nan 8.230 nan 0.000 0.614 30 R N 1.862 122.340 120.500 -0.036 0.000 2.570 30 R HA -0.189 4.148 4.340 -0.005 0.000 0.262 30 R C -0.694 175.702 176.300 0.160 0.000 0.926 30 R CA 0.536 56.555 56.100 -0.135 0.000 0.998 30 R CB -1.165 28.670 30.300 -0.776 0.000 0.857 30 R HN 0.553 nan 8.270 nan 0.000 0.413 31 N N 1.995 120.809 118.700 0.190 0.000 2.434 31 N HA 0.097 4.834 4.740 -0.005 0.000 0.272 31 N C -0.366 175.331 175.510 0.312 0.000 1.040 31 N CA -0.096 53.131 53.050 0.295 0.000 0.956 31 N CB 0.656 39.346 38.487 0.339 0.000 1.108 31 N HN 0.396 nan 8.380 nan 0.000 0.481 32 Y N 2.555 122.799 120.300 -0.093 0.000 2.735 32 Y HA 0.246 4.792 4.550 -0.005 0.000 0.354 32 Y C 0.037 175.515 175.900 -0.703 0.000 1.288 32 Y CA -0.531 57.279 58.100 -0.483 0.000 1.836 32 Y CB 0.251 38.357 38.460 -0.589 0.000 1.920 32 Y HN 0.333 nan 8.280 nan 0.000 0.438 33 L N 1.710 122.761 121.223 -0.287 0.000 2.470 33 L HA 0.860 5.197 4.340 -0.005 0.000 0.268 33 L C -1.142 175.582 176.870 -0.243 0.000 0.964 33 L CA -0.417 54.172 54.840 -0.417 0.000 0.839 33 L CB 1.435 42.962 42.059 -0.887 0.000 1.276 33 L HN 0.238 nan 8.230 nan 0.000 0.403 34 A N 3.480 126.159 122.820 -0.234 0.000 2.380 34 A HA 0.827 5.144 4.320 -0.005 0.000 0.315 34 A C -2.036 175.282 177.584 -0.443 0.000 1.101 34 A CA -0.467 51.408 52.037 -0.270 0.000 0.771 34 A CB 0.885 19.727 19.000 -0.262 0.000 1.287 34 A HN 0.721 nan 8.150 nan 0.000 0.436 35 W N 0.114 121.198 121.300 -0.359 0.000 2.573 35 W HA 0.660 5.317 4.660 -0.005 0.000 0.326 35 W C -1.106 175.046 176.519 -0.611 0.000 1.049 35 W CA 0.101 57.266 57.345 -0.300 0.000 1.220 35 W CB 1.465 30.840 29.460 -0.141 0.000 1.373 35 W HN 0.611 nan 8.180 nan 0.000 0.507 36 Y N 1.039 121.246 120.300 -0.154 0.000 2.536 36 Y HA 0.344 4.892 4.550 -0.003 0.000 0.347 36 Y C 0.010 175.704 175.900 -0.343 0.000 1.000 36 Y CA -1.373 56.497 58.100 -0.384 0.000 1.051 36 Y CB 2.078 40.059 38.460 -0.799 0.000 1.259 36 Y HN 0.317 nan 8.280 nan 0.000 0.468 37 Q N 2.530 122.259 119.800 -0.117 0.000 2.266 37 Q HA 0.490 4.827 4.340 -0.005 0.000 0.261 37 Q C -1.527 174.368 176.000 -0.175 0.000 0.985 37 Q CA -0.812 54.806 55.803 -0.308 0.000 0.873 37 Q CB 2.067 30.621 28.738 -0.306 0.000 1.306 37 Q HN 0.807 nan 8.270 nan 0.000 0.447 38 Q N 2.799 122.494 119.800 -0.175 0.000 2.268 38 Q HA 0.368 4.705 4.340 -0.005 0.000 0.266 38 Q C -1.781 174.189 176.000 -0.050 0.000 1.006 38 Q CA -0.578 55.214 55.803 -0.018 0.000 0.824 38 Q CB 1.803 30.637 28.738 0.159 0.000 1.306 38 Q HN 0.601 nan 8.270 nan 0.000 0.424 39 K N 3.737 124.120 120.400 -0.029 0.000 2.156 39 K HA 0.531 4.848 4.320 -0.005 0.000 0.254 39 K C -2.576 174.026 176.600 0.003 0.000 0.950 39 K CA -2.084 54.194 56.287 -0.015 0.000 0.849 39 K CB 1.432 33.926 32.500 -0.010 0.000 1.100 39 K HN 0.405 nan 8.250 nan 0.000 0.434 40 P HA -0.169 nan 4.420 nan 0.000 0.263 40 P C 0.754 178.058 177.300 0.006 0.000 1.168 40 P CA 1.293 64.399 63.100 0.011 0.000 0.759 40 P CB 0.295 32.006 31.700 0.019 0.000 0.782 41 G N 1.435 110.235 108.800 0.001 0.000 2.302 41 G HA2 -0.286 3.671 3.960 -0.005 0.000 0.263 41 G HA3 -0.286 3.671 3.960 -0.005 0.000 0.263 41 G C 0.171 175.070 174.900 -0.002 0.000 0.995 41 G CA 0.180 45.279 45.100 -0.001 0.000 0.622 41 G HN 0.605 nan 8.290 nan 0.000 0.538 42 Q N 0.179 119.980 119.800 0.001 0.000 2.194 42 Q HA 0.656 4.994 4.340 -0.005 0.000 0.245 42 Q C 0.422 176.425 176.000 0.006 0.000 0.993 42 Q CA -0.134 55.671 55.803 0.003 0.000 0.930 42 Q CB 1.549 30.289 28.738 0.004 0.000 1.238 42 Q HN 0.542 nan 8.270 nan 0.000 0.486 43 S N -0.289 115.417 115.700 0.010 0.000 2.687 43 S HA 0.597 5.064 4.470 -0.005 0.000 0.283 43 S C -2.526 172.100 174.600 0.043 0.000 1.170 43 S CA -1.483 56.727 58.200 0.018 0.000 1.008 43 S CB 0.783 63.990 63.200 0.012 0.000 1.026 43 S HN 0.255 nan 8.310 nan 0.000 0.541 44 P HA 0.271 nan 4.420 nan 0.000 0.268 44 P C -0.984 176.391 177.300 0.126 0.000 1.205 44 P CA -0.254 62.915 63.100 0.115 0.000 0.771 44 P CB 0.329 32.103 31.700 0.123 0.000 0.858 45 K N 3.131 123.609 120.400 0.129 0.000 2.413 45 K HA 0.357 4.674 4.320 -0.005 0.000 0.257 45 K C -0.881 175.775 176.600 0.093 0.000 0.946 45 K CA -0.985 55.359 56.287 0.095 0.000 0.823 45 K CB 0.717 33.217 32.500 0.001 0.000 1.109 45 K HN 0.251 nan 8.250 nan 0.000 0.427 46 L N 5.994 127.262 121.223 0.075 0.000 2.534 46 L HA 0.075 4.413 4.340 -0.005 0.000 0.271 46 L C 0.087 176.838 176.870 -0.199 0.000 1.178 46 L CA 0.615 55.333 54.840 -0.203 0.000 0.907 46 L CB 0.347 42.313 42.059 -0.154 0.000 1.164 46 L HN 0.876 nan 8.230 nan 0.000 0.482 47 L N 4.938 126.001 121.223 -0.267 0.000 2.269 47 L HA 0.276 4.613 4.340 -0.005 0.000 0.200 47 L C -0.125 176.670 176.870 -0.125 0.000 1.069 47 L CA 0.090 54.791 54.840 -0.232 0.000 0.804 47 L CB 0.021 41.897 42.059 -0.305 0.000 0.987 47 L HN 0.398 nan 8.230 nan 0.000 0.468 48 V N -0.358 119.501 119.914 -0.092 0.000 2.733 48 V HA 0.332 4.449 4.120 -0.005 0.000 0.306 48 V C -1.274 174.805 176.094 -0.024 0.000 1.084 48 V CA -0.812 61.469 62.300 -0.032 0.000 0.905 48 V CB 1.744 33.612 31.823 0.076 0.000 1.010 48 V HN 0.204 nan 8.190 nan 0.000 0.424 49 Y N 1.620 121.841 120.300 -0.132 0.000 2.659 49 Y HA 0.853 5.400 4.550 -0.005 0.000 0.333 49 Y C -0.074 175.787 175.900 -0.065 0.000 1.064 49 Y CA -2.179 55.788 58.100 -0.222 0.000 1.141 49 Y CB 0.555 38.752 38.460 -0.437 0.000 1.316 49 Y HN 0.381 nan 8.280 nan 0.000 0.509 50 F N 0.907 120.926 119.950 0.115 0.000 3.019 50 F HA -0.214 4.311 4.527 -0.005 0.000 0.259 50 F C 1.329 177.125 175.800 -0.006 0.000 0.976 50 F CA 1.237 59.247 58.000 0.017 0.000 0.876 50 F CB -1.868 37.144 39.000 0.020 0.000 0.784 50 F HN 1.200 nan 8.300 nan 0.000 0.786 51 A N -1.729 121.190 122.820 0.164 0.000 2.617 51 A HA -0.378 3.939 4.320 -0.005 0.000 0.236 51 A C 1.746 179.463 177.584 0.221 0.000 0.551 51 A CA 2.635 54.797 52.037 0.209 0.000 1.144 51 A CB -1.933 17.272 19.000 0.342 0.000 1.384 51 A HN 1.678 nan 8.150 nan 0.000 0.694 52 S N -1.784 113.983 115.700 0.113 0.000 2.787 52 S HA 0.541 5.008 4.470 -0.005 0.000 0.255 52 S C 0.019 174.585 174.600 -0.058 0.000 1.051 52 S CA 0.236 58.469 58.200 0.054 0.000 1.124 52 S CB 0.307 63.549 63.200 0.070 0.000 1.104 52 S HN 0.746 nan 8.310 nan 0.000 0.623 53 I N 3.081 123.527 120.570 -0.206 0.000 2.304 53 I HA 0.414 4.581 4.170 -0.005 0.000 0.291 53 I C 0.638 176.514 176.117 -0.402 0.000 1.018 53 I CA -0.558 60.507 61.300 -0.392 0.000 1.260 53 I CB 0.470 37.993 38.000 -0.795 0.000 1.390 53 I HN 0.176 nan 8.210 nan 0.000 0.475 54 R N 3.281 123.672 120.500 -0.180 0.000 2.537 54 R HA 0.041 4.378 4.340 -0.005 0.000 0.280 54 R C 0.236 176.521 176.300 -0.026 0.000 1.058 54 R CA -0.225 55.824 56.100 -0.085 0.000 1.057 54 R CB 0.609 30.900 30.300 -0.016 0.000 0.973 54 R HN 0.517 nan 8.270 nan 0.000 0.438 55 E N 2.013 122.242 120.200 0.050 0.000 2.383 55 E HA -0.021 4.327 4.350 -0.005 0.000 0.264 55 E C -0.706 175.935 176.600 0.068 0.000 1.050 55 E CA 0.045 56.531 56.400 0.144 0.000 0.896 55 E CB 0.988 30.738 29.700 0.085 0.000 0.982 55 E HN 0.431 nan 8.360 nan 0.000 0.424 56 S N 2.925 118.669 115.700 0.074 0.000 2.563 56 S HA 0.307 4.775 4.470 -0.005 0.000 0.294 56 S C 1.162 175.777 174.600 0.026 0.000 1.279 56 S CA 0.970 59.197 58.200 0.044 0.000 1.069 56 S CB -0.494 62.728 63.200 0.037 0.000 0.828 56 S HN 1.154 nan 8.310 nan 0.000 0.497 57 G N 2.848 111.664 108.800 0.027 0.000 2.234 57 G HA2 -0.248 3.709 3.960 -0.005 0.000 0.260 57 G HA3 -0.248 3.709 3.960 -0.005 0.000 0.260 57 G C 0.204 175.121 174.900 0.029 0.000 0.987 57 G CA 0.105 45.220 45.100 0.025 0.000 0.625 57 G HN 1.132 nan 8.290 nan 0.000 0.532 58 V N 3.026 122.954 119.914 0.023 0.000 2.572 58 V HA 0.360 4.477 4.120 -0.005 0.000 0.291 58 V C -1.215 174.938 176.094 0.098 0.000 1.039 58 V CA -0.862 61.452 62.300 0.022 0.000 1.055 58 V CB 1.072 32.869 31.823 -0.043 0.000 0.969 58 V HN 0.178 nan 8.190 nan 0.000 0.482 59 P HA 0.074 nan 4.420 nan 0.000 0.268 59 P C 0.141 177.569 177.300 0.214 0.000 1.205 59 P CA -0.141 63.077 63.100 0.197 0.000 0.771 59 P CB 0.401 32.251 31.700 0.251 0.000 0.858 60 D N 2.856 123.315 120.400 0.098 0.000 2.363 60 D HA -0.135 4.502 4.640 -0.005 0.000 0.226 60 D C 1.274 177.578 176.300 0.007 0.000 1.020 60 D CA 0.507 54.543 54.000 0.059 0.000 0.892 60 D CB -0.448 40.367 40.800 0.025 0.000 0.900 60 D HN 0.420 nan 8.370 nan 0.000 0.531 61 R N -0.336 120.134 120.500 -0.050 0.000 2.237 61 R HA -0.004 4.333 4.340 -0.005 0.000 0.219 61 R C -0.086 176.026 176.300 -0.313 0.000 1.080 61 R CA 0.277 56.253 56.100 -0.207 0.000 0.995 61 R CB -0.690 29.427 30.300 -0.305 0.000 0.875 61 R HN 0.081 nan 8.270 nan 0.000 0.462 62 F N 1.696 121.602 119.950 -0.073 0.000 2.411 62 F HA 0.433 4.957 4.527 -0.004 0.000 0.350 62 F C 0.074 175.808 175.800 -0.110 0.000 1.114 62 F CA -0.770 57.166 58.000 -0.108 0.000 1.135 62 F CB 1.162 40.113 39.000 -0.082 0.000 1.120 62 F HN -0.134 nan 8.300 nan 0.000 0.495 63 I N 2.954 123.530 120.570 0.010 0.000 2.497 63 I HA 0.385 4.552 4.170 -0.005 0.000 0.284 63 I C 0.099 176.167 176.117 -0.082 0.000 1.060 63 I CA -0.487 60.794 61.300 -0.032 0.000 1.071 63 I CB 1.811 39.781 38.000 -0.050 0.000 1.216 63 I HN 0.654 nan 8.210 nan 0.000 0.442 64 G N 3.628 112.401 108.800 -0.046 0.000 2.389 64 G HA2 0.732 4.689 3.960 -0.005 0.000 0.317 64 G HA3 0.732 4.689 3.960 -0.005 0.000 0.317 64 G C -0.503 174.440 174.900 0.072 0.000 1.137 64 G CA -0.213 44.882 45.100 -0.009 0.000 0.870 64 G HN 0.639 nan 8.290 nan 0.000 0.496 65 S N -0.374 115.406 115.700 0.134 0.000 2.656 65 S HA 0.948 5.415 4.470 -0.005 0.000 0.273 65 S C -0.115 174.604 174.600 0.198 0.000 1.168 65 S CA -0.044 58.234 58.200 0.130 0.000 0.817 65 S CB 1.651 64.880 63.200 0.049 0.000 1.146 65 S HN 2.546 nan 8.310 nan 0.000 0.475 66 G N -0.258 108.603 108.800 0.100 0.000 2.423 66 G HA2 0.418 4.375 3.960 -0.005 0.000 0.684 66 G HA3 0.418 4.375 3.960 -0.005 0.000 0.684 66 G C -0.664 174.166 174.900 -0.117 0.000 1.309 66 G CA -0.134 44.933 45.100 -0.055 0.000 0.950 66 G HN 1.753 nan 8.290 nan 0.000 0.587 67 S N -1.340 114.078 115.700 -0.470 0.000 2.567 67 S HA 0.825 5.292 4.470 -0.005 0.000 0.270 67 S C 1.079 175.389 174.600 -0.483 0.000 1.152 67 S CA 1.359 59.382 58.200 -0.294 0.000 0.835 67 S CB 1.008 64.152 63.200 -0.093 0.000 1.115 67 S HN 2.954 nan 8.310 nan 0.000 0.459 68 G N 2.233 110.941 108.800 -0.153 0.000 3.181 68 G HA2 -0.360 3.598 3.960 -0.005 0.000 0.322 68 G HA3 -0.360 3.598 3.960 -0.005 0.000 0.322 68 G C 0.957 175.811 174.900 -0.076 0.000 1.246 68 G CA 1.727 46.761 45.100 -0.111 0.000 0.989 68 G HN 1.953 nan 8.290 nan 0.000 0.607 69 T N -2.115 112.307 114.554 -0.220 0.000 3.043 69 T HA 0.413 4.761 4.350 -0.005 0.000 0.272 69 T C -0.006 174.587 174.700 -0.179 0.000 0.990 69 T CA 0.990 63.060 62.100 -0.050 0.000 0.897 69 T CB 0.572 69.424 68.868 -0.027 0.000 1.111 69 T HN 0.505 nan 8.240 nan 0.000 0.529 70 D N 1.046 121.070 120.400 -0.628 0.000 2.408 70 D HA 0.523 5.161 4.640 -0.005 0.000 0.243 70 D C -1.377 174.471 176.300 -0.753 0.000 1.075 70 D CA -0.241 53.497 54.000 -0.437 0.000 0.832 70 D CB 1.589 42.243 40.800 -0.244 0.000 1.162 70 D HN 0.258 nan 8.370 nan 0.000 0.515 71 F N 0.312 120.340 119.950 0.131 0.000 2.588 71 F HA 0.394 4.919 4.527 -0.004 0.000 0.310 71 F C 0.388 176.383 175.800 0.325 0.000 1.082 71 F CA -0.773 57.363 58.000 0.228 0.000 0.929 71 F CB 2.361 41.512 39.000 0.252 0.000 1.254 71 F HN 0.046 nan 8.300 nan 0.000 0.455 72 T N 0.346 115.165 114.554 0.441 0.000 2.900 72 T HA 0.756 5.103 4.350 -0.005 0.000 0.295 72 T C -1.682 172.945 174.700 -0.121 0.000 1.044 72 T CA -0.777 61.432 62.100 0.182 0.000 0.995 72 T CB 2.044 70.941 68.868 0.048 0.000 1.072 72 T HN 0.582 nan 8.240 nan 0.000 0.473 73 L N 1.583 122.449 121.223 -0.594 0.000 2.333 73 L HA 0.761 5.098 4.340 -0.005 0.000 0.280 73 L C -0.647 175.952 176.870 -0.452 0.000 1.004 73 L CA 0.007 54.349 54.840 -0.830 0.000 0.820 73 L CB 2.049 43.119 42.059 -1.648 0.000 1.247 73 L HN 0.949 nan 8.230 nan 0.000 0.416 74 T N 6.214 120.586 114.554 -0.303 0.000 2.829 74 T HA 0.620 4.967 4.350 -0.005 0.000 0.280 74 T C -0.319 174.232 174.700 -0.248 0.000 0.999 74 T CA -0.116 61.846 62.100 -0.230 0.000 0.983 74 T CB 0.994 69.768 68.868 -0.157 0.000 0.968 74 T HN 0.438 nan 8.240 nan 0.000 0.446 75 I N 2.403 122.796 120.570 -0.295 0.000 2.354 75 I HA 0.233 4.400 4.170 -0.005 0.000 0.286 75 I C 1.357 177.292 176.117 -0.304 0.000 1.007 75 I CA -0.371 60.678 61.300 -0.418 0.000 1.167 75 I CB 1.634 39.309 38.000 -0.541 0.000 1.320 75 I HN 0.600 nan 8.210 nan 0.000 0.458 76 S N 2.704 118.238 115.700 -0.276 0.000 2.383 76 S HA -0.126 4.341 4.470 -0.005 0.000 0.229 76 S C 0.875 175.378 174.600 -0.163 0.000 1.030 76 S CA 1.250 59.341 58.200 -0.182 0.000 1.002 76 S CB -0.013 63.098 63.200 -0.147 0.000 0.829 76 S HN 0.694 nan 8.310 nan 0.000 0.467 77 S N 0.777 116.359 115.700 -0.198 0.000 2.680 77 S HA 0.382 4.849 4.470 -0.005 0.000 0.262 77 S C -0.832 173.669 174.600 -0.165 0.000 1.138 77 S CA -0.690 57.422 58.200 -0.147 0.000 1.072 77 S CB 0.792 63.926 63.200 -0.110 0.000 1.097 77 S HN 0.004 nan 8.310 nan 0.000 0.468 78 V N 6.036 125.869 119.914 -0.136 0.000 2.572 78 V HA 0.315 4.432 4.120 -0.005 0.000 0.291 78 V C 0.223 176.279 176.094 -0.064 0.000 1.039 78 V CA -0.059 62.171 62.300 -0.115 0.000 1.055 78 V CB 0.995 32.773 31.823 -0.075 0.000 0.969 78 V HN 0.751 nan 8.190 nan 0.000 0.482 79 Q N 2.945 122.719 119.800 -0.044 0.000 2.241 79 Q HA 0.569 4.906 4.340 -0.005 0.000 0.262 79 Q C 1.153 177.170 176.000 0.029 0.000 1.014 79 Q CA -0.229 55.570 55.803 -0.006 0.000 0.885 79 Q CB 1.691 30.432 28.738 0.005 0.000 1.311 79 Q HN 0.703 nan 8.270 nan 0.000 0.461 80 A N 0.984 123.820 122.820 0.028 0.000 2.019 80 A HA -0.226 4.091 4.320 -0.005 0.000 0.219 80 A C 1.564 179.184 177.584 0.060 0.000 1.164 80 A CA 1.959 54.019 52.037 0.038 0.000 0.644 80 A CB -0.417 18.597 19.000 0.022 0.000 0.805 80 A HN 0.808 nan 8.150 nan 0.000 0.449 81 E N -0.541 119.700 120.200 0.069 0.000 2.418 81 E HA -0.122 4.225 4.350 -0.005 0.000 0.197 81 E C 0.192 176.876 176.600 0.141 0.000 1.026 81 E CA 0.958 57.411 56.400 0.088 0.000 0.862 81 E CB -0.180 29.569 29.700 0.083 0.000 0.799 81 E HN 0.453 nan 8.360 nan 0.000 0.518 82 D N 0.994 121.499 120.400 0.175 0.000 2.339 82 D HA 0.089 4.727 4.640 -0.005 0.000 0.217 82 D C 0.259 176.752 176.300 0.321 0.000 1.050 82 D CA 0.122 54.305 54.000 0.306 0.000 0.856 82 D CB 0.156 41.112 40.800 0.260 0.000 0.922 82 D HN 0.231 nan 8.370 nan 0.000 0.518 83 L N 1.276 122.617 121.223 0.197 0.000 2.530 83 L HA 0.329 4.667 4.340 -0.005 0.000 0.273 83 L C 0.520 177.480 176.870 0.150 0.000 1.141 83 L CA 0.011 54.960 54.840 0.182 0.000 0.905 83 L CB 0.107 42.236 42.059 0.117 0.000 1.202 83 L HN -0.059 nan 8.230 nan 0.000 0.473 84 A N 3.310 126.235 122.820 0.174 0.000 2.456 84 A HA 0.477 4.794 4.320 -0.005 0.000 0.294 84 A C -1.769 175.806 177.584 -0.015 0.000 1.057 84 A CA -0.862 51.168 52.037 -0.010 0.000 0.623 84 A CB 0.913 19.773 19.000 -0.233 0.000 1.338 84 A HN 0.496 nan 8.150 nan 0.000 0.464 85 D N -0.167 120.163 120.400 -0.116 0.000 2.193 85 D HA 0.619 5.256 4.640 -0.005 0.000 0.249 85 D C -1.452 174.714 176.300 -0.223 0.000 1.034 85 D CA 0.773 54.782 54.000 0.014 0.000 0.902 85 D CB 1.091 41.956 40.800 0.108 0.000 1.182 85 D HN 0.365 nan 8.370 nan 0.000 0.436 86 Y N 0.512 120.964 120.300 0.255 0.000 2.442 86 Y HA 0.441 4.989 4.550 -0.004 0.000 0.344 86 Y C -0.217 175.932 175.900 0.416 0.000 0.976 86 Y CA -1.158 57.090 58.100 0.247 0.000 1.040 86 Y CB 1.537 40.119 38.460 0.203 0.000 1.228 86 Y HN 0.241 nan 8.280 nan 0.000 0.451 87 F N 0.068 120.321 119.950 0.506 0.000 2.626 87 F HA 0.823 5.349 4.527 -0.003 0.000 0.311 87 F C -0.804 175.222 175.800 0.377 0.000 1.088 87 F CA -1.902 56.353 58.000 0.425 0.000 0.949 87 F CB 0.479 39.639 39.000 0.266 0.000 1.322 87 F HN 0.577 nan 8.300 nan 0.000 0.461 88 c N 2.006 120.730 118.600 0.206 0.000 2.364 88 c HA 0.913 5.480 4.570 -0.005 0.000 0.356 88 c C -0.533 173.609 174.090 0.086 0.000 1.201 88 c CA -0.881 55.205 56.329 -0.404 0.000 2.227 88 c CB 0.883 42.715 42.510 -1.130 0.000 2.387 88 c HN 1.106 nan 8.230 nan 0.000 0.546 89 L N 2.510 123.700 121.223 -0.055 0.000 2.438 89 L HA 0.604 4.941 4.340 -0.005 0.000 0.270 89 L C -0.557 176.163 176.870 -0.251 0.000 0.972 89 L CA -0.254 54.549 54.840 -0.060 0.000 0.831 89 L CB 1.863 44.025 42.059 0.171 0.000 1.273 89 L HN 0.965 nan 8.230 nan 0.000 0.405 90 Q N 2.205 121.808 119.800 -0.329 0.000 2.278 90 Q HA 0.449 4.786 4.340 -0.005 0.000 0.257 90 Q C -0.638 175.055 176.000 -0.511 0.000 0.928 90 Q CA 0.294 55.880 55.803 -0.360 0.000 0.932 90 Q CB 1.020 29.604 28.738 -0.258 0.000 1.221 90 Q HN 0.809 nan 8.270 nan 0.000 0.434 91 H N 0.723 119.407 119.070 -0.645 0.000 2.510 91 H HA 0.242 4.795 4.556 -0.005 0.000 0.266 91 H C -0.104 175.045 175.328 -0.298 0.000 1.146 91 H CA -0.631 54.665 56.048 -1.253 0.000 0.993 91 H CB -0.160 28.527 29.762 -1.792 0.000 1.727 91 H HN 0.698 nan 8.280 nan 0.000 0.590 92 Y N 1.383 121.473 120.300 -0.350 0.000 2.184 92 Y HA 0.094 4.641 4.550 -0.005 0.000 0.290 92 Y C -0.059 175.803 175.900 -0.063 0.000 1.129 92 Y CA 0.811 58.772 58.100 -0.232 0.000 1.144 92 Y CB 0.392 38.702 38.460 -0.251 0.000 0.995 92 Y HN 0.264 nan 8.280 nan 0.000 0.513 93 N N -0.714 118.061 118.700 0.124 0.000 2.265 93 N HA 0.206 4.943 4.740 -0.005 0.000 0.300 93 N C -1.104 174.594 175.510 0.314 0.000 1.148 93 N CA -0.089 53.050 53.050 0.149 0.000 0.772 93 N CB 1.671 40.245 38.487 0.145 0.000 1.434 93 N HN 0.062 nan 8.380 nan 0.000 0.481 94 T N -1.058 113.647 114.554 0.251 0.000 2.897 94 T HA 0.506 4.853 4.350 -0.005 0.000 0.294 94 T C -2.217 172.554 174.700 0.118 0.000 1.004 94 T CA -1.126 61.090 62.100 0.193 0.000 1.106 94 T CB 0.726 69.611 68.868 0.028 0.000 0.949 94 T HN 0.262 nan 8.240 nan 0.000 0.520 95 P HA 0.196 nan 4.420 nan 0.000 0.275 95 P C -0.603 176.845 177.300 0.247 0.000 1.227 95 P CA -0.663 62.503 63.100 0.109 0.000 0.781 95 P CB 0.473 32.215 31.700 0.070 0.000 0.906 96 W N 1.983 123.252 121.300 -0.053 0.000 2.193 96 W HA 0.257 4.915 4.660 -0.004 0.000 0.338 96 W C 0.882 177.248 176.519 -0.255 0.000 1.310 96 W CA 0.209 57.465 57.345 -0.149 0.000 1.243 96 W CB -0.333 29.019 29.460 -0.179 0.000 1.165 96 W HN 0.347 nan 8.180 nan 0.000 0.566 97 T N 0.109 114.566 114.554 -0.163 0.000 2.906 97 T HA 0.792 5.139 4.350 -0.005 0.000 0.295 97 T C -1.098 173.376 174.700 -0.378 0.000 1.061 97 T CA -0.881 61.108 62.100 -0.186 0.000 1.000 97 T CB 1.617 70.481 68.868 -0.006 0.000 1.103 97 T HN 0.056 nan 8.240 nan 0.000 0.486 98 F N 0.118 120.093 119.950 0.042 0.000 2.546 98 F HA 0.697 5.221 4.527 -0.004 0.000 0.320 98 F C 1.171 176.991 175.800 0.034 0.000 1.076 98 F CA -0.823 57.197 58.000 0.034 0.000 0.928 98 F CB 1.721 40.682 39.000 -0.065 0.000 1.189 98 F HN 1.010 nan 8.300 nan 0.000 0.465 99 G N 0.135 109.094 108.800 0.266 0.000 2.636 99 G HA2 0.357 4.314 3.960 -0.005 0.000 0.246 99 G HA3 0.357 4.314 3.960 -0.005 0.000 0.246 99 G C 0.966 175.988 174.900 0.205 0.000 1.216 99 G CA -0.198 45.027 45.100 0.208 0.000 0.854 99 G HN 0.973 nan 8.290 nan 0.000 0.572 100 G N -0.932 107.967 108.800 0.164 0.000 2.679 100 G HA2 0.466 4.423 3.960 -0.005 0.000 0.212 100 G HA3 0.466 4.423 3.960 -0.005 0.000 0.212 100 G C 1.016 176.004 174.900 0.147 0.000 1.137 100 G CA 0.930 46.103 45.100 0.122 0.000 0.787 100 G HN 1.984 nan 8.290 nan 0.000 0.534 101 G N -1.978 106.967 108.800 0.242 0.000 2.690 101 G HA2 0.171 4.129 3.960 -0.005 0.000 0.686 101 G HA3 0.171 4.129 3.960 -0.005 0.000 0.686 101 G C -0.618 174.449 174.900 0.279 0.000 1.277 101 G CA -0.371 44.913 45.100 0.307 0.000 0.799 101 G HN 0.652 nan 8.290 nan 0.000 0.613 102 T N 1.328 116.080 114.554 0.331 0.000 2.879 102 T HA 0.547 4.895 4.350 -0.005 0.000 0.290 102 T C 0.008 174.893 174.700 0.308 0.000 0.993 102 T CA -0.600 61.668 62.100 0.281 0.000 0.975 102 T CB 1.712 70.745 68.868 0.275 0.000 0.981 102 T HN 0.729 nan 8.240 nan 0.000 0.439 103 K N 3.383 123.921 120.400 0.230 0.000 2.211 103 K HA 0.527 4.844 4.320 -0.005 0.000 0.275 103 K C -1.021 175.717 176.600 0.229 0.000 1.024 103 K CA -0.762 55.661 56.287 0.227 0.000 0.887 103 K CB 0.630 33.228 32.500 0.162 0.000 1.084 103 K HN 0.328 nan 8.250 nan 0.000 0.463 104 L N 5.251 126.643 121.223 0.282 0.000 2.255 104 L HA 0.239 4.576 4.340 -0.005 0.000 0.289 104 L C -0.174 176.817 176.870 0.202 0.000 1.046 104 L CA 0.249 55.233 54.840 0.240 0.000 0.816 104 L CB 0.954 43.207 42.059 0.323 0.000 1.197 104 L HN 0.747 nan 8.230 nan 0.000 0.427 105 E N 3.866 124.177 120.200 0.185 0.000 2.334 105 E HA 0.605 4.952 4.350 -0.005 0.000 0.256 105 E C -0.841 175.856 176.600 0.161 0.000 0.958 105 E CA -0.955 55.564 56.400 0.199 0.000 0.821 105 E CB 1.622 31.494 29.700 0.287 0.000 1.269 105 E HN 0.313 nan 8.360 nan 0.000 0.413 106 I N 1.175 121.829 120.570 0.141 0.000 2.353 106 I HA 0.215 4.382 4.170 -0.005 0.000 0.293 106 I C 0.334 176.496 176.117 0.075 0.000 0.992 106 I CA -0.751 60.592 61.300 0.071 0.000 1.268 106 I CB 1.232 39.233 38.000 0.001 0.000 1.387 106 I HN 0.473 nan 8.210 nan 0.000 0.478 107 K N 7.159 127.586 120.400 0.046 0.000 2.270 107 K HA 0.414 4.731 4.320 -0.005 0.000 0.276 107 K C -0.362 176.117 176.600 -0.201 0.000 1.023 107 K CA -0.243 56.057 56.287 0.021 0.000 0.955 107 K CB 0.844 33.384 32.500 0.067 0.000 0.975 107 K HN 0.713 nan 8.250 nan 0.000 0.471 108 R N -0.075 120.128 120.500 -0.495 0.000 2.909 108 R HA 0.316 4.654 4.340 -0.005 0.000 0.262 108 R C -0.879 175.227 176.300 -0.323 0.000 1.095 108 R CA -0.996 54.837 56.100 -0.445 0.000 0.965 108 R CB 0.165 30.148 30.300 -0.528 0.000 1.300 108 R HN 0.578 nan 8.270 nan 0.000 0.442 109 T N -1.046 113.410 114.554 -0.162 0.000 2.868 109 T HA 0.324 4.671 4.350 -0.005 0.000 0.292 109 T C 0.533 175.315 174.700 0.136 0.000 1.028 109 T CA -0.787 61.317 62.100 0.006 0.000 1.059 109 T CB 0.969 69.847 68.868 0.016 0.000 0.991 109 T HN 0.314 nan 8.240 nan 0.000 0.531 110 V N 1.821 121.873 119.914 0.231 0.000 2.599 110 V HA 0.442 4.559 4.120 -0.005 0.000 0.300 110 V C 0.749 177.001 176.094 0.263 0.000 1.034 110 V CA 0.184 62.677 62.300 0.322 0.000 1.115 110 V CB -0.229 31.726 31.823 0.221 0.000 0.934 110 V HN 1.229 nan 8.190 nan 0.000 0.485 111 A N 4.807 127.830 122.820 0.339 0.000 2.353 111 A HA 0.830 5.147 4.320 -0.005 0.000 0.299 111 A C 0.055 177.766 177.584 0.211 0.000 1.089 111 A CA -0.189 51.987 52.037 0.231 0.000 0.736 111 A CB 1.225 20.338 19.000 0.188 0.000 1.195 111 A HN 1.312 nan 8.150 nan 0.000 0.447 112 A N 3.978 126.877 122.820 0.132 0.000 2.425 112 A HA 0.647 4.964 4.320 -0.005 0.000 0.242 112 A C -2.262 175.304 177.584 -0.030 0.000 1.077 112 A CA -0.903 51.152 52.037 0.031 0.000 0.781 112 A CB -0.328 18.699 19.000 0.045 0.000 1.020 112 A HN 0.593 nan 8.150 nan 0.000 0.494 113 P HA 0.299 nan 4.420 nan 0.000 0.286 113 P C -0.773 176.503 177.300 -0.039 0.000 1.261 113 P CA -0.355 62.728 63.100 -0.028 0.000 0.821 113 P CB 1.382 32.944 31.700 -0.230 0.000 1.013 114 S N 0.931 116.649 115.700 0.031 0.000 2.537 114 S HA 0.398 4.865 4.470 -0.005 0.000 0.275 114 S C 0.179 174.657 174.600 -0.203 0.000 1.272 114 S CA -0.571 57.569 58.200 -0.101 0.000 1.050 114 S CB 0.657 63.867 63.200 0.017 0.000 0.961 114 S HN 0.247 nan 8.310 nan 0.000 0.496 115 V N 3.689 123.297 119.914 -0.510 0.000 2.495 115 V HA 0.601 4.718 4.120 -0.005 0.000 0.298 115 V C -1.085 174.594 176.094 -0.692 0.000 1.031 115 V CA -0.622 61.441 62.300 -0.395 0.000 0.871 115 V CB 0.771 32.437 31.823 -0.262 0.000 0.988 115 V HN 0.789 nan 8.190 nan 0.000 0.432 116 F N 4.161 124.037 119.950 -0.123 0.000 2.565 116 F HA 0.664 5.188 4.527 -0.005 0.000 0.313 116 F C -0.239 175.375 175.800 -0.311 0.000 1.091 116 F CA -0.674 57.167 58.000 -0.266 0.000 0.915 116 F CB 1.978 40.751 39.000 -0.378 0.000 1.208 116 F HN 0.323 nan 8.300 nan 0.000 0.453 117 I N 2.605 123.073 120.570 -0.169 0.000 2.474 117 I HA 0.555 4.722 4.170 -0.005 0.000 0.294 117 I C -1.693 174.299 176.117 -0.209 0.000 1.005 117 I CA -0.712 60.562 61.300 -0.043 0.000 1.113 117 I CB 1.232 39.331 38.000 0.166 0.000 1.289 117 I HN 0.432 nan 8.210 nan 0.000 0.436 118 F N 7.689 127.764 119.950 0.207 0.000 2.427 118 F HA 0.534 5.058 4.527 -0.005 0.000 0.348 118 F C -2.232 173.537 175.800 -0.051 0.000 1.125 118 F CA -2.382 55.649 58.000 0.052 0.000 0.989 118 F CB 1.165 40.194 39.000 0.048 0.000 1.165 118 F HN 0.258 nan 8.300 nan 0.000 0.442 119 P HA 0.176 nan 4.420 nan 0.000 0.272 119 P C -2.544 174.655 177.300 -0.169 0.000 1.230 119 P CA -1.149 61.671 63.100 -0.467 0.000 0.788 119 P CB 0.049 31.251 31.700 -0.831 0.000 0.949 120 P HA 0.028 nan 4.420 nan 0.000 0.268 120 P C -0.090 177.126 177.300 -0.139 0.000 1.204 120 P CA 0.152 63.132 63.100 -0.200 0.000 0.768 120 P CB 0.096 31.569 31.700 -0.378 0.000 0.842 121 S N 1.328 116.964 115.700 -0.107 0.000 2.593 121 S HA 0.084 4.551 4.470 -0.005 0.000 0.269 121 S C 0.816 175.379 174.600 -0.063 0.000 1.334 121 S CA -0.307 57.848 58.200 -0.076 0.000 1.015 121 S CB 0.474 63.632 63.200 -0.070 0.000 0.912 121 S HN 0.336 nan 8.310 nan 0.000 0.541 122 D N 1.412 121.790 120.400 -0.037 0.000 2.144 122 D HA -0.072 4.565 4.640 -0.005 0.000 0.199 122 D C 1.740 178.025 176.300 -0.024 0.000 0.984 122 D CA 1.446 55.435 54.000 -0.019 0.000 0.834 122 D CB -0.325 40.472 40.800 -0.004 0.000 0.955 122 D HN 0.751 nan 8.370 nan 0.000 0.465 123 E N 0.589 120.770 120.200 -0.032 0.000 2.110 123 E HA -0.169 4.178 4.350 -0.005 0.000 0.193 123 E C 1.949 178.526 176.600 -0.039 0.000 0.988 123 E CA 0.707 57.089 56.400 -0.031 0.000 0.804 123 E CB -0.247 29.433 29.700 -0.033 0.000 0.745 123 E HN 0.360 nan 8.360 nan 0.000 0.458 124 Q N 0.329 120.096 119.800 -0.056 0.000 2.172 124 Q HA -0.083 4.254 4.340 -0.005 0.000 0.200 124 Q C 1.984 177.944 176.000 -0.067 0.000 0.964 124 Q CA 0.688 56.452 55.803 -0.067 0.000 0.855 124 Q CB 0.018 28.702 28.738 -0.090 0.000 0.918 124 Q HN 0.320 nan 8.270 nan 0.000 0.444 125 L N 0.601 121.785 121.223 -0.065 0.000 2.083 125 L HA -0.196 4.141 4.340 -0.005 0.000 0.209 125 L C 2.385 179.246 176.870 -0.015 0.000 1.083 125 L CA 1.265 56.079 54.840 -0.043 0.000 0.752 125 L CB -0.368 41.682 42.059 -0.013 0.000 0.899 125 L HN 0.109 nan 8.230 nan 0.000 0.433 126 K N 0.088 120.480 120.400 -0.014 0.000 2.173 126 K HA -0.179 4.138 4.320 -0.005 0.000 0.207 126 K C 1.999 178.593 176.600 -0.009 0.000 1.046 126 K CA 1.802 58.085 56.287 -0.007 0.000 0.929 126 K CB -0.194 32.300 32.500 -0.010 0.000 0.720 126 K HN 0.442 nan 8.250 nan 0.000 0.453 127 S N -1.476 114.213 115.700 -0.019 0.000 2.556 127 S HA 0.213 4.680 4.470 -0.005 0.000 0.216 127 S C 1.152 175.741 174.600 -0.018 0.000 0.970 127 S CA 0.106 58.294 58.200 -0.019 0.000 0.912 127 S CB 0.898 64.082 63.200 -0.026 0.000 0.790 127 S HN 0.413 nan 8.310 nan 0.000 0.504 128 G N 0.060 108.851 108.800 -0.015 0.000 2.141 128 G HA2 -0.173 3.784 3.960 -0.005 0.000 0.231 128 G HA3 -0.173 3.784 3.960 -0.005 0.000 0.231 128 G C 0.054 174.944 174.900 -0.017 0.000 0.984 128 G CA 0.107 45.203 45.100 -0.006 0.000 0.660 128 G HN 0.646 nan 8.290 nan 0.000 0.525 129 T N -0.114 114.413 114.554 -0.046 0.000 2.909 129 T HA 0.764 5.111 4.350 -0.005 0.000 0.299 129 T C -0.351 174.264 174.700 -0.142 0.000 1.073 129 T CA 0.395 62.452 62.100 -0.072 0.000 0.999 129 T CB 1.956 70.787 68.868 -0.062 0.000 1.098 129 T HN 1.495 nan 8.240 nan 0.000 0.477 130 A N 1.866 124.560 122.820 -0.210 0.000 2.330 130 A HA 0.765 5.082 4.320 -0.005 0.000 0.313 130 A C -0.308 177.096 177.584 -0.300 0.000 1.124 130 A CA -0.643 51.164 52.037 -0.383 0.000 0.774 130 A CB 1.001 19.493 19.000 -0.847 0.000 1.198 130 A HN 0.647 nan 8.150 nan 0.000 0.465 131 S N 1.210 116.760 115.700 -0.250 0.000 2.456 131 S HA 0.537 5.004 4.470 -0.005 0.000 0.316 131 S C -0.291 174.221 174.600 -0.147 0.000 1.089 131 S CA -0.478 57.616 58.200 -0.176 0.000 1.101 131 S CB 1.236 64.370 63.200 -0.110 0.000 0.995 131 S HN 0.605 nan 8.310 nan 0.000 0.468 132 V N 3.749 123.578 119.914 -0.141 0.000 2.427 132 V HA 0.558 4.675 4.120 -0.005 0.000 0.286 132 V C -0.186 176.035 176.094 0.213 0.000 1.034 132 V CA -0.710 61.608 62.300 0.031 0.000 0.893 132 V CB 1.485 33.306 31.823 -0.003 0.000 0.982 132 V HN 0.627 nan 8.190 nan 0.000 0.452 133 V N 3.381 123.549 119.914 0.422 0.000 2.495 133 V HA 0.416 4.533 4.120 -0.005 0.000 0.298 133 V C -0.275 176.187 176.094 0.614 0.000 1.031 133 V CA -0.494 62.112 62.300 0.511 0.000 0.871 133 V CB 1.844 33.899 31.823 0.388 0.000 0.988 133 V HN 1.038 nan 8.190 nan 0.000 0.432 134 c N 6.981 125.901 118.600 0.533 0.000 2.319 134 c HA 0.764 5.331 4.570 -0.005 0.000 0.323 134 c C -0.496 173.744 174.090 0.250 0.000 1.277 134 c CA -0.595 55.877 56.329 0.237 0.000 1.517 134 c CB 0.233 42.648 42.510 -0.158 0.000 2.206 134 c HN 0.830 nan 8.230 nan 0.000 0.486 135 L N 6.916 128.308 121.223 0.281 0.000 2.295 135 L HA 0.749 5.086 4.340 -0.005 0.000 0.285 135 L C -1.094 175.931 176.870 0.257 0.000 1.035 135 L CA -0.104 54.925 54.840 0.316 0.000 0.806 135 L CB 1.284 43.599 42.059 0.426 0.000 1.214 135 L HN 0.579 nan 8.230 nan 0.000 0.426 136 L N 5.181 126.544 121.223 0.233 0.000 2.294 136 L HA 0.495 4.832 4.340 -0.005 0.000 0.283 136 L C -0.365 176.755 176.870 0.416 0.000 1.015 136 L CA -0.103 54.856 54.840 0.199 0.000 0.831 136 L CB 0.912 42.957 42.059 -0.024 0.000 1.217 136 L HN 0.646 nan 8.230 nan 0.000 0.420 137 N N 2.243 121.170 118.700 0.379 0.000 2.421 137 N HA 0.326 5.063 4.740 -0.005 0.000 0.285 137 N C -0.419 175.268 175.510 0.295 0.000 1.027 137 N CA -0.306 52.948 53.050 0.341 0.000 0.918 137 N CB 0.668 39.370 38.487 0.359 0.000 1.152 137 N HN 0.420 nan 8.380 nan 0.000 0.485 138 N N 1.325 120.122 118.700 0.161 0.000 2.667 138 N HA -0.226 4.512 4.740 -0.005 0.000 0.263 138 N C -1.409 174.178 175.510 0.129 0.000 1.038 138 N CA 1.043 54.132 53.050 0.064 0.000 0.749 138 N CB -1.467 37.060 38.487 0.067 0.000 0.892 138 N HN 0.478 nan 8.380 nan 0.000 0.546 139 F N -1.747 118.254 119.950 0.084 0.000 2.509 139 F HA 0.844 5.367 4.527 -0.005 0.000 0.334 139 F C -0.136 175.840 175.800 0.292 0.000 1.060 139 F CA -1.389 56.635 58.000 0.041 0.000 0.997 139 F CB 1.295 40.135 39.000 -0.266 0.000 1.271 139 F HN 0.054 nan 8.300 nan 0.000 0.488 140 Y N 1.666 122.203 120.300 0.396 0.000 2.474 140 Y HA 0.439 4.986 4.550 -0.005 0.000 0.326 140 Y C -2.920 173.265 175.900 0.476 0.000 1.160 140 Y CA -2.176 56.175 58.100 0.418 0.000 1.056 140 Y CB 2.226 40.828 38.460 0.236 0.000 1.330 140 Y HN 0.496 nan 8.280 nan 0.000 0.447 141 P HA 0.186 nan 4.420 nan 0.000 0.293 141 P C 0.093 177.350 177.300 -0.073 0.000 1.298 141 P CA -0.026 62.600 63.100 -0.790 0.000 0.757 141 P CB 1.080 32.427 31.700 -0.589 0.000 1.262 142 R N -0.415 119.903 120.500 -0.304 0.000 2.115 142 R HA -0.072 4.265 4.340 -0.005 0.000 0.226 142 R C 0.168 176.520 176.300 0.086 0.000 1.100 142 R CA 0.906 56.840 56.100 -0.276 0.000 0.980 142 R CB -0.413 29.397 30.300 -0.818 0.000 0.875 142 R HN 0.401 nan 8.270 nan 0.000 0.445 143 E N 0.442 120.625 120.200 -0.027 0.000 2.529 143 E HA 0.161 4.508 4.350 -0.005 0.000 0.259 143 E C -0.956 175.656 176.600 0.019 0.000 0.966 143 E CA 0.971 57.355 56.400 -0.026 0.000 0.937 143 E CB 1.155 30.801 29.700 -0.091 0.000 0.923 143 E HN 0.433 nan 8.360 nan 0.000 0.468 144 A N 3.150 125.965 122.820 -0.008 0.000 2.594 144 A HA 0.594 4.911 4.320 -0.005 0.000 0.296 144 A C -1.224 176.320 177.584 -0.067 0.000 1.061 144 A CA -0.877 51.125 52.037 -0.058 0.000 0.689 144 A CB 1.412 20.275 19.000 -0.228 0.000 1.280 144 A HN 0.419 nan 8.150 nan 0.000 0.406 145 K N 1.272 121.622 120.400 -0.083 0.000 2.345 145 K HA 0.719 5.036 4.320 -0.005 0.000 0.255 145 K C -1.726 174.817 176.600 -0.095 0.000 0.934 145 K CA -0.438 55.809 56.287 -0.068 0.000 0.801 145 K CB 1.934 34.400 32.500 -0.056 0.000 1.137 145 K HN 0.535 nan 8.250 nan 0.000 0.424 146 V N 4.130 123.994 119.914 -0.084 0.000 2.540 146 V HA 0.376 4.493 4.120 -0.005 0.000 0.302 146 V C -0.906 175.119 176.094 -0.115 0.000 1.035 146 V CA -0.754 61.463 62.300 -0.138 0.000 0.873 146 V CB 1.811 33.543 31.823 -0.152 0.000 0.992 146 V HN 0.819 nan 8.190 nan 0.000 0.428 147 Q N 2.683 122.380 119.800 -0.172 0.000 2.337 147 Q HA 0.446 4.784 4.340 -0.005 0.000 0.270 147 Q C -1.707 174.207 176.000 -0.143 0.000 1.043 147 Q CA -0.474 55.278 55.803 -0.085 0.000 0.794 147 Q CB 2.832 31.543 28.738 -0.045 0.000 1.281 147 Q HN 0.715 nan 8.270 nan 0.000 0.446 148 W N 2.249 123.555 121.300 0.010 0.000 2.417 148 W HA 0.411 5.069 4.660 -0.003 0.000 0.317 148 W C -0.143 176.369 176.519 -0.012 0.000 1.121 148 W CA -0.349 57.007 57.345 0.019 0.000 1.208 148 W CB 1.129 30.616 29.460 0.046 0.000 1.253 148 W HN 0.208 nan 8.180 nan 0.000 0.533 149 K N 2.797 123.329 120.400 0.220 0.000 2.463 149 K HA 0.529 4.846 4.320 -0.005 0.000 0.255 149 K C -1.332 175.273 176.600 0.008 0.000 0.942 149 K CA -0.906 55.424 56.287 0.071 0.000 0.814 149 K CB 2.168 34.668 32.500 -0.002 0.000 1.122 149 K HN 0.132 nan 8.250 nan 0.000 0.425 150 V N 3.212 123.060 119.914 -0.110 0.000 2.357 150 V HA 0.111 4.228 4.120 -0.005 0.000 0.284 150 V C -0.173 175.703 176.094 -0.364 0.000 1.018 150 V CA -0.673 61.408 62.300 -0.365 0.000 0.841 150 V CB 1.206 32.758 31.823 -0.451 0.000 0.991 150 V HN 0.857 nan 8.190 nan 0.000 0.437 151 D N 4.427 124.619 120.400 -0.347 0.000 2.708 151 D HA -0.211 4.426 4.640 -0.005 0.000 0.236 151 D C 1.067 177.292 176.300 -0.126 0.000 1.146 151 D CA 1.160 55.047 54.000 -0.187 0.000 0.662 151 D CB -0.837 39.914 40.800 -0.080 0.000 1.059 151 D HN 0.831 nan 8.370 nan 0.000 0.428 152 N N -2.341 116.287 118.700 -0.120 0.000 2.857 152 N HA -0.259 4.478 4.740 -0.005 0.000 0.242 152 N C 0.072 175.545 175.510 -0.063 0.000 0.983 152 N CA 1.395 54.399 53.050 -0.076 0.000 0.934 152 N CB -1.006 37.446 38.487 -0.058 0.000 1.115 152 N HN 0.657 nan 8.380 nan 0.000 0.593 153 A N 0.275 123.044 122.820 -0.085 0.000 2.440 153 A HA 0.419 4.736 4.320 -0.005 0.000 0.251 153 A C 0.397 177.958 177.584 -0.038 0.000 1.089 153 A CA -0.283 51.715 52.037 -0.066 0.000 0.779 153 A CB 0.362 19.305 19.000 -0.095 0.000 1.022 153 A HN 0.331 nan 8.150 nan 0.000 0.492 154 L N 2.649 123.864 121.223 -0.013 0.000 2.360 154 L HA 0.238 4.575 4.340 -0.005 0.000 0.276 154 L C -0.080 176.809 176.870 0.031 0.000 1.121 154 L CA 0.422 55.272 54.840 0.017 0.000 0.845 154 L CB 0.544 42.611 42.059 0.013 0.000 1.143 154 L HN 0.663 nan 8.230 nan 0.000 0.452 155 Q N 3.836 123.683 119.800 0.079 0.000 2.256 155 Q HA 0.477 4.814 4.340 -0.005 0.000 0.254 155 Q C -0.491 175.564 176.000 0.091 0.000 0.916 155 Q CA -0.174 55.678 55.803 0.082 0.000 0.932 155 Q CB 1.494 30.309 28.738 0.128 0.000 1.207 155 Q HN 0.801 nan 8.270 nan 0.000 0.426 156 S N -0.928 114.805 115.700 0.054 0.000 2.570 156 S HA 0.756 5.224 4.470 -0.005 0.000 0.286 156 S C 0.707 175.328 174.600 0.036 0.000 1.099 156 S CA -0.122 58.109 58.200 0.053 0.000 0.913 156 S CB 1.988 65.212 63.200 0.040 0.000 1.085 156 S HN 0.867 nan 8.310 nan 0.000 0.480 157 G N 2.056 110.879 108.800 0.038 0.000 2.245 157 G HA2 -0.324 3.634 3.960 -0.005 0.000 0.264 157 G HA3 -0.324 3.634 3.960 -0.005 0.000 0.264 157 G C 0.282 175.189 174.900 0.012 0.000 0.985 157 G CA 0.524 45.639 45.100 0.025 0.000 0.625 157 G HN 1.337 nan 8.290 nan 0.000 0.536 158 N N 0.172 118.872 118.700 0.001 0.000 2.275 158 N HA 0.363 5.100 4.740 -0.005 0.000 0.236 158 N C 0.270 175.736 175.510 -0.074 0.000 1.154 158 N CA 0.690 53.719 53.050 -0.035 0.000 0.866 158 N CB 0.256 38.714 38.487 -0.049 0.000 1.093 158 N HN 0.918 nan 8.380 nan 0.000 0.515 159 S N -1.026 114.661 115.700 -0.022 0.000 2.599 159 S HA 0.614 5.081 4.470 -0.005 0.000 0.287 159 S C -0.907 173.729 174.600 0.060 0.000 1.105 159 S CA -0.793 57.404 58.200 -0.005 0.000 0.899 159 S CB 2.320 65.566 63.200 0.076 0.000 1.100 159 S HN 0.132 nan 8.310 nan 0.000 0.482 160 Q N 0.387 120.235 119.800 0.081 0.000 2.372 160 Q HA 0.564 4.902 4.340 -0.005 0.000 0.273 160 Q C -1.541 174.534 176.000 0.125 0.000 1.078 160 Q CA -0.698 55.156 55.803 0.085 0.000 0.806 160 Q CB 2.258 31.027 28.738 0.052 0.000 1.332 160 Q HN 0.672 nan 8.270 nan 0.000 0.435 161 E N 0.662 120.932 120.200 0.116 0.000 2.221 161 E HA 0.629 4.976 4.350 -0.005 0.000 0.268 161 E C -1.232 175.432 176.600 0.106 0.000 0.933 161 E CA -0.464 56.014 56.400 0.129 0.000 0.809 161 E CB 2.190 31.964 29.700 0.123 0.000 1.190 161 E HN 0.369 nan 8.360 nan 0.000 0.406 162 S N 1.106 116.877 115.700 0.118 0.000 2.546 162 S HA 0.732 5.199 4.470 -0.005 0.000 0.274 162 S C -1.725 172.949 174.600 0.125 0.000 1.121 162 S CA -0.731 57.530 58.200 0.102 0.000 0.887 162 S CB 1.377 64.628 63.200 0.085 0.000 1.094 162 S HN 0.345 nan 8.310 nan 0.000 0.474 163 V N 3.522 123.506 119.914 0.115 0.000 2.925 163 V HA 0.833 4.950 4.120 -0.005 0.000 0.311 163 V C -0.042 176.126 176.094 0.122 0.000 1.104 163 V CA -0.023 62.360 62.300 0.139 0.000 0.954 163 V CB 2.045 33.957 31.823 0.148 0.000 1.022 163 V HN 1.211 nan 8.190 nan 0.000 0.427 164 T N 2.562 117.192 114.554 0.128 0.000 2.874 164 T HA 0.554 4.902 4.350 -0.005 0.000 0.281 164 T C -0.038 174.755 174.700 0.155 0.000 0.994 164 T CA -0.570 61.591 62.100 0.101 0.000 1.015 164 T CB 1.064 69.963 68.868 0.052 0.000 1.028 164 T HN 0.730 nan 8.240 nan 0.000 0.523 165 E N 0.828 121.089 120.200 0.101 0.000 2.392 165 E HA 0.097 4.444 4.350 -0.005 0.000 0.256 165 E C 0.222 176.799 176.600 -0.039 0.000 1.145 165 E CA -0.351 56.113 56.400 0.106 0.000 0.929 165 E CB 0.318 30.056 29.700 0.063 0.000 0.998 165 E HN 0.757 nan 8.360 nan 0.000 0.442 166 Q N 1.487 121.205 119.800 -0.138 0.000 2.269 166 Q HA -0.107 4.230 4.340 -0.005 0.000 0.300 166 Q C -0.084 175.756 176.000 -0.267 0.000 1.070 166 Q CA 0.326 55.843 55.803 -0.477 0.000 0.957 166 Q CB 0.433 28.969 28.738 -0.336 0.000 1.131 166 Q HN 0.308 nan 8.270 nan 0.000 0.377 167 D N 2.182 122.403 120.400 -0.300 0.000 2.493 167 D HA -0.088 4.549 4.640 -0.005 0.000 0.240 167 D C 0.510 176.737 176.300 -0.122 0.000 1.142 167 D CA 0.280 54.178 54.000 -0.169 0.000 0.872 167 D CB 1.268 41.975 40.800 -0.155 0.000 1.173 167 D HN 0.672 nan 8.370 nan 0.000 0.467 168 S N 3.292 118.944 115.700 -0.079 0.000 2.400 168 S HA -0.171 4.296 4.470 -0.005 0.000 0.232 168 S C 1.603 176.169 174.600 -0.056 0.000 1.025 168 S CA 1.249 59.415 58.200 -0.057 0.000 0.993 168 S CB 0.145 63.322 63.200 -0.038 0.000 0.808 168 S HN 0.540 nan 8.310 nan 0.000 0.478 169 K N -0.082 120.282 120.400 -0.060 0.000 2.190 169 K HA 0.011 4.328 4.320 -0.005 0.000 0.202 169 K C 0.909 177.471 176.600 -0.062 0.000 1.045 169 K CA 1.319 57.576 56.287 -0.051 0.000 0.976 169 K CB 0.115 32.592 32.500 -0.039 0.000 0.849 169 K HN 0.455 nan 8.250 nan 0.000 0.468 170 D N -1.579 118.775 120.400 -0.078 0.000 2.469 170 D HA 0.088 4.725 4.640 -0.005 0.000 0.213 170 D C -0.185 176.038 176.300 -0.129 0.000 1.135 170 D CA 0.002 53.951 54.000 -0.085 0.000 0.834 170 D CB 0.731 41.495 40.800 -0.060 0.000 1.009 170 D HN -0.028 nan 8.370 nan 0.000 0.507 171 S N -0.675 114.931 115.700 -0.157 0.000 3.476 171 S HA -0.183 4.284 4.470 -0.005 0.000 0.309 171 S C 0.639 175.079 174.600 -0.266 0.000 1.222 171 S CA 1.139 59.210 58.200 -0.215 0.000 0.922 171 S CB -2.402 60.671 63.200 -0.211 0.000 1.023 171 S HN 0.860 nan 8.310 nan 0.000 0.591 172 T N -1.489 112.917 114.554 -0.246 0.000 2.880 172 T HA 0.747 5.094 4.350 -0.005 0.000 0.279 172 T C -0.312 174.070 174.700 -0.529 0.000 0.990 172 T CA -0.558 61.411 62.100 -0.217 0.000 0.938 172 T CB 0.901 69.716 68.868 -0.087 0.000 1.206 172 T HN 0.170 nan 8.240 nan 0.000 0.573 173 Y N -0.906 119.172 120.300 -0.370 0.000 2.536 173 Y HA 0.647 5.194 4.550 -0.005 0.000 0.347 173 Y C 0.379 175.804 175.900 -0.791 0.000 1.000 173 Y CA -0.863 56.892 58.100 -0.575 0.000 1.051 173 Y CB 2.683 40.702 38.460 -0.735 0.000 1.259 173 Y HN 0.752 nan 8.280 nan 0.000 0.468 174 S N 2.114 117.693 115.700 -0.201 0.000 2.600 174 S HA 0.782 5.249 4.470 -0.005 0.000 0.300 174 S C -1.689 173.062 174.600 0.252 0.000 1.087 174 S CA -0.810 57.423 58.200 0.055 0.000 0.965 174 S CB 1.941 65.201 63.200 0.101 0.000 1.089 174 S HN 0.572 nan 8.310 nan 0.000 0.496 175 L N 2.023 123.500 121.223 0.423 0.000 2.482 175 L HA 0.672 5.009 4.340 -0.005 0.000 0.263 175 L C -0.891 176.133 176.870 0.257 0.000 0.957 175 L CA -0.205 54.843 54.840 0.347 0.000 0.836 175 L CB 1.950 44.271 42.059 0.438 0.000 1.324 175 L HN 0.797 nan 8.230 nan 0.000 0.406 176 S N 2.245 118.069 115.700 0.207 0.000 2.537 176 S HA 0.791 5.258 4.470 -0.005 0.000 0.301 176 S C -0.723 174.003 174.600 0.210 0.000 1.092 176 S CA -0.577 57.747 58.200 0.207 0.000 1.048 176 S CB 1.906 65.213 63.200 0.178 0.000 1.053 176 S HN 0.646 nan 8.310 nan 0.000 0.501 177 S N 1.256 117.118 115.700 0.269 0.000 2.532 177 S HA 0.699 5.166 4.470 -0.005 0.000 0.299 177 S C -1.144 173.746 174.600 0.484 0.000 1.105 177 S CA -0.454 57.961 58.200 0.358 0.000 1.018 177 S CB 1.292 64.724 63.200 0.386 0.000 1.021 177 S HN 0.835 nan 8.310 nan 0.000 0.483 178 T N 4.895 119.638 114.554 0.316 0.000 2.809 178 T HA 0.435 4.782 4.350 -0.005 0.000 0.284 178 T C -1.076 173.572 174.700 -0.087 0.000 0.992 178 T CA -0.399 61.793 62.100 0.153 0.000 0.957 178 T CB 1.075 69.993 68.868 0.084 0.000 0.942 178 T HN 0.507 nan 8.240 nan 0.000 0.439 179 L N 4.280 125.255 121.223 -0.415 0.000 2.257 179 L HA 0.551 4.888 4.340 -0.005 0.000 0.290 179 L C -0.205 176.456 176.870 -0.347 0.000 1.044 179 L CA 0.229 54.680 54.840 -0.648 0.000 0.810 179 L CB 0.759 41.996 42.059 -1.371 0.000 1.193 179 L HN 0.613 nan 8.230 nan 0.000 0.425 180 T N 6.687 121.108 114.554 -0.221 0.000 2.779 180 T HA 0.743 5.090 4.350 -0.005 0.000 0.280 180 T C -0.709 173.929 174.700 -0.102 0.000 0.987 180 T CA -0.404 61.609 62.100 -0.144 0.000 0.966 180 T CB 1.106 69.918 68.868 -0.093 0.000 0.933 180 T HN 0.527 nan 8.240 nan 0.000 0.442 181 L N -0.039 121.136 121.223 -0.080 0.000 2.568 181 L HA 0.858 5.195 4.340 -0.005 0.000 0.257 181 L C 0.030 176.898 176.870 -0.002 0.000 1.024 181 L CA -1.218 53.612 54.840 -0.016 0.000 0.854 181 L CB 1.097 43.181 42.059 0.042 0.000 1.460 181 L HN 0.543 nan 8.230 nan 0.000 0.409 182 S N -0.632 115.088 115.700 0.033 0.000 2.568 182 S HA 0.173 4.641 4.470 -0.005 0.000 0.282 182 S C 0.851 175.501 174.600 0.084 0.000 1.338 182 S CA 0.215 58.438 58.200 0.039 0.000 1.045 182 S CB 0.681 63.908 63.200 0.044 0.000 0.873 182 S HN 0.944 nan 8.310 nan 0.000 0.516 183 K N 1.691 122.131 120.400 0.066 0.000 2.152 183 K HA -0.156 4.161 4.320 -0.005 0.000 0.206 183 K C 2.139 178.841 176.600 0.171 0.000 1.048 183 K CA 1.288 57.652 56.287 0.128 0.000 0.933 183 K CB -0.745 31.802 32.500 0.078 0.000 0.721 183 K HN 0.803 nan 8.250 nan 0.000 0.447 184 A N 1.326 124.211 122.820 0.109 0.000 1.902 184 A HA -0.179 4.138 4.320 -0.005 0.000 0.217 184 A C 1.645 179.293 177.584 0.107 0.000 1.181 184 A CA 1.958 54.048 52.037 0.089 0.000 0.623 184 A CB -0.466 18.568 19.000 0.057 0.000 0.818 184 A HN 0.348 nan 8.150 nan 0.000 0.443 185 D N -1.970 118.510 120.400 0.134 0.000 2.149 185 D HA -0.093 4.544 4.640 -0.005 0.000 0.201 185 D C 1.641 178.106 176.300 0.274 0.000 0.972 185 D CA 1.130 55.235 54.000 0.174 0.000 0.835 185 D CB -0.406 40.489 40.800 0.158 0.000 0.966 185 D HN 0.546 nan 8.370 nan 0.000 0.476 186 Y N 1.999 122.386 120.300 0.145 0.000 2.128 186 Y HA -0.166 4.381 4.550 -0.004 0.000 0.284 186 Y C 1.668 177.708 175.900 0.233 0.000 1.154 186 Y CA 1.603 59.820 58.100 0.196 0.000 1.149 186 Y CB -0.100 38.404 38.460 0.074 0.000 0.976 186 Y HN -0.028 nan 8.280 nan 0.000 0.505 187 E N -0.270 120.001 120.200 0.118 0.000 2.511 187 E HA -0.078 4.269 4.350 -0.005 0.000 0.196 187 E C 1.449 178.023 176.600 -0.043 0.000 1.066 187 E CA 0.170 56.566 56.400 -0.007 0.000 0.871 187 E CB 0.005 29.745 29.700 0.066 0.000 0.863 187 E HN 0.494 nan 8.360 nan 0.000 0.520 188 K N 0.043 120.414 120.400 -0.048 0.000 2.444 188 K HA 0.069 4.386 4.320 -0.005 0.000 0.193 188 K C 0.312 176.622 176.600 -0.484 0.000 1.024 188 K CA 0.405 56.554 56.287 -0.230 0.000 1.077 188 K CB 0.404 32.756 32.500 -0.247 0.000 0.833 188 K HN 0.107 nan 8.250 nan 0.000 0.517 189 H N -1.171 117.855 119.070 -0.073 0.000 2.949 189 H HA 0.207 4.760 4.556 -0.005 0.000 0.356 189 H C 0.117 175.335 175.328 -0.183 0.000 1.212 189 H CA -0.482 55.476 56.048 -0.151 0.000 1.136 189 H CB 2.343 31.974 29.762 -0.217 0.000 1.869 189 H HN -0.213 nan 8.280 nan 0.000 0.556 190 K N 0.277 120.606 120.400 -0.119 0.000 2.424 190 K HA 0.174 4.492 4.320 -0.005 0.000 0.200 190 K C -0.194 176.296 176.600 -0.183 0.000 1.279 190 K CA 0.184 56.413 56.287 -0.096 0.000 0.918 190 K CB 1.148 33.612 32.500 -0.058 0.000 1.287 190 K HN 0.170 nan 8.250 nan 0.000 0.502 191 V N 1.884 121.583 119.914 -0.359 0.000 2.435 191 V HA 0.452 4.569 4.120 -0.005 0.000 0.290 191 V C -1.829 173.890 176.094 -0.625 0.000 1.030 191 V CA -0.589 61.498 62.300 -0.356 0.000 0.881 191 V CB 0.928 32.631 31.823 -0.200 0.000 0.983 191 V HN 0.181 nan 8.190 nan 0.000 0.445 192 Y N 5.100 125.135 120.300 -0.442 0.000 2.326 192 Y HA 0.816 5.363 4.550 -0.005 0.000 0.329 192 Y C 0.284 176.074 175.900 -0.183 0.000 0.973 192 Y CA -0.096 57.787 58.100 -0.361 0.000 1.162 192 Y CB 2.119 40.169 38.460 -0.683 0.000 1.147 192 Y HN 0.930 nan 8.280 nan 0.000 0.456 193 A N 1.955 124.852 122.820 0.128 0.000 2.475 193 A HA 0.806 5.123 4.320 -0.005 0.000 0.301 193 A C -1.076 176.492 177.584 -0.027 0.000 1.059 193 A CA -0.779 51.284 52.037 0.044 0.000 0.710 193 A CB 0.694 19.675 19.000 -0.032 0.000 1.288 193 A HN 0.961 nan 8.150 nan 0.000 0.408 194 c N 0.704 119.146 118.600 -0.263 0.000 2.408 194 c HA 0.838 5.405 4.570 -0.005 0.000 0.321 194 c C -0.396 173.496 174.090 -0.331 0.000 1.245 194 c CA -0.593 55.409 56.329 -0.545 0.000 1.523 194 c CB 0.476 42.309 42.510 -1.127 0.000 2.178 194 c HN 1.002 nan 8.230 nan 0.000 0.488 195 E N 2.786 122.821 120.200 -0.274 0.000 2.113 195 E HA 0.606 4.953 4.350 -0.005 0.000 0.273 195 E C -1.111 175.379 176.600 -0.182 0.000 0.924 195 E CA -0.417 55.874 56.400 -0.181 0.000 0.764 195 E CB 1.397 31.024 29.700 -0.121 0.000 1.104 195 E HN 0.728 nan 8.360 nan 0.000 0.406 196 V N 4.160 123.975 119.914 -0.165 0.000 2.435 196 V HA 0.356 4.473 4.120 -0.005 0.000 0.290 196 V C -0.121 175.908 176.094 -0.108 0.000 1.030 196 V CA -0.517 61.689 62.300 -0.156 0.000 0.881 196 V CB 1.898 33.612 31.823 -0.183 0.000 0.983 196 V HN 0.755 nan 8.190 nan 0.000 0.445 197 T N 4.786 119.286 114.554 -0.091 0.000 2.812 197 T HA 0.541 4.888 4.350 -0.005 0.000 0.282 197 T C -0.873 173.817 174.700 -0.017 0.000 0.990 197 T CA -0.317 61.750 62.100 -0.055 0.000 0.960 197 T CB 0.518 69.350 68.868 -0.059 0.000 0.948 197 T HN 0.777 nan 8.240 nan 0.000 0.438 198 H N 1.713 120.714 119.070 -0.114 0.000 3.046 198 H HA 0.201 4.754 4.556 -0.005 0.000 0.361 198 H C 0.575 175.870 175.328 -0.054 0.000 1.235 198 H CA -0.455 55.528 56.048 -0.109 0.000 1.146 198 H CB 2.154 31.823 29.762 -0.156 0.000 1.859 198 H HN 0.696 nan 8.280 nan 0.000 0.548 199 Q N 2.367 121.849 119.800 -0.530 0.000 2.135 199 Q HA -0.076 4.261 4.340 -0.005 0.000 0.204 199 Q C 1.204 177.201 176.000 -0.005 0.000 0.981 199 Q CA 2.080 57.737 55.803 -0.244 0.000 0.856 199 Q CB -0.300 28.258 28.738 -0.299 0.000 0.902 199 Q HN 0.801 nan 8.270 nan 0.000 0.425 200 G N 0.437 109.380 108.800 0.238 0.000 2.848 200 G HA2 0.115 4.072 3.960 -0.005 0.000 0.208 200 G HA3 0.115 4.072 3.960 -0.005 0.000 0.208 200 G C 0.158 175.145 174.900 0.146 0.000 1.152 200 G CA -0.148 45.097 45.100 0.243 0.000 0.789 200 G HN 0.212 nan 8.290 nan 0.000 0.531 201 L N 1.343 122.636 121.223 0.116 0.000 2.298 201 L HA 0.214 4.552 4.340 -0.005 0.000 0.284 201 L C 1.630 178.511 176.870 0.019 0.000 1.013 201 L CA -0.567 54.302 54.840 0.049 0.000 0.824 201 L CB 1.992 44.070 42.059 0.032 0.000 1.221 201 L HN 0.158 nan 8.230 nan 0.000 0.418 202 S N 0.758 116.464 115.700 0.010 0.000 2.440 202 S HA -0.064 4.403 4.470 -0.005 0.000 0.238 202 S C 0.695 175.290 174.600 -0.009 0.000 1.010 202 S CA 0.673 58.873 58.200 0.000 0.000 0.972 202 S CB -0.215 62.985 63.200 0.000 0.000 0.774 202 S HN 0.753 nan 8.310 nan 0.000 0.501 203 S N -0.600 115.091 115.700 -0.014 0.000 2.611 203 S HA 0.612 5.079 4.470 -0.005 0.000 0.268 203 S C -3.563 171.018 174.600 -0.031 0.000 1.156 203 S CA -1.536 56.650 58.200 -0.023 0.000 0.817 203 S CB 0.402 63.588 63.200 -0.023 0.000 1.122 203 S HN 0.036 nan 8.310 nan 0.000 0.466 204 P HA 0.284 nan 4.420 nan 0.000 0.264 204 P C -0.983 176.280 177.300 -0.063 0.000 1.183 204 P CA -0.286 62.782 63.100 -0.053 0.000 0.763 204 P CB 0.289 31.956 31.700 -0.055 0.000 0.807 205 V N 3.617 123.482 119.914 -0.081 0.000 2.427 205 V HA 0.361 4.479 4.120 -0.005 0.000 0.286 205 V C 0.427 176.453 176.094 -0.113 0.000 1.034 205 V CA -0.134 62.109 62.300 -0.095 0.000 0.893 205 V CB 1.637 33.393 31.823 -0.111 0.000 0.982 205 V HN 0.501 nan 8.190 nan 0.000 0.452 206 T N 5.316 119.809 114.554 -0.101 0.000 2.829 206 T HA 0.525 4.872 4.350 -0.005 0.000 0.280 206 T C -0.474 174.166 174.700 -0.100 0.000 0.999 206 T CA -0.771 61.265 62.100 -0.106 0.000 0.983 206 T CB 1.216 70.035 68.868 -0.082 0.000 0.968 206 T HN 0.458 nan 8.240 nan 0.000 0.446 207 K N 2.149 122.485 120.400 -0.107 0.000 2.316 207 K HA 0.767 5.084 4.320 -0.005 0.000 0.251 207 K C -0.444 176.152 176.600 -0.007 0.000 0.934 207 K CA -0.715 55.531 56.287 -0.068 0.000 0.802 207 K CB 2.151 34.592 32.500 -0.099 0.000 1.171 207 K HN 0.812 nan 8.250 nan 0.000 0.426 208 S N 0.980 116.713 115.700 0.055 0.000 2.671 208 S HA 0.861 5.328 4.470 -0.005 0.000 0.277 208 S C -1.026 173.709 174.600 0.225 0.000 1.165 208 S CA -0.855 57.398 58.200 0.088 0.000 0.822 208 S CB 1.427 64.628 63.200 0.002 0.000 1.150 208 S HN 0.551 nan 8.310 nan 0.000 0.479 209 F N -1.220 118.817 119.950 0.144 0.000 2.741 209 F HA 0.768 5.291 4.527 -0.005 0.000 0.311 209 F C -1.984 173.930 175.800 0.190 0.000 1.149 209 F CA -0.961 57.125 58.000 0.143 0.000 0.930 209 F CB 0.805 39.895 39.000 0.149 0.000 1.312 209 F HN 0.612 nan 8.300 nan 0.000 0.450 210 N N 1.425 120.318 118.700 0.322 0.000 2.240 210 N HA 0.467 5.204 4.740 -0.005 0.000 0.302 210 N C -0.821 174.941 175.510 0.420 0.000 1.106 210 N CA -0.944 52.242 53.050 0.227 0.000 0.778 210 N CB 2.436 40.981 38.487 0.097 0.000 1.431 210 N HN 0.654 nan 8.380 nan 0.000 0.479 211 R N 0.000 120.713 120.500 0.356 0.000 2.786 211 R HA 0.000 4.337 4.340 -0.005 0.000 0.208 211 R CA 0.000 56.267 56.100 0.278 0.000 0.921 211 R CB 0.000 30.393 30.300 0.155 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535