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 1aqd_1_K DATA FIRST_RESID 4 DATA SEQUENCE RPRFLWQLKF EcHFFNGTER VRLLERCIYN QEESVRFDSD VGEYRAVTEL DATA SEQUENCE GRPDAEYWNS QKDLLEQRRA AVDTYcRHNY GVGESFTVQR RVEPKVTVYP DATA SEQUENCE SKTQPLQHHN LLVcSVSGFY PGSIEVRWFR NGQEEKAGVV STGLIQNGDW DATA SEQUENCE TFQTLVMLET VPRSGEVYTc QVEHPSVTSP LTVEWRAR 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.258 176.300 -0.071 0.000 0.893 4 R CA 0.000 56.087 56.100 -0.021 0.000 0.921 4 R CB 0.000 30.294 30.300 -0.010 0.000 0.687 5 P HA 0.478 nan 4.420 nan 0.000 0.275 5 P C -0.875 176.124 177.300 -0.501 0.000 1.228 5 P CA -0.527 62.409 63.100 -0.273 0.000 0.786 5 P CB 0.858 32.422 31.700 -0.227 0.000 0.927 6 R N 1.703 121.821 120.500 -0.637 0.000 2.711 6 R HA 0.612 4.950 4.340 -0.002 0.000 0.284 6 R C -0.667 175.085 176.300 -0.914 0.000 0.968 6 R CA -0.584 55.164 56.100 -0.585 0.000 0.924 6 R CB 0.898 31.048 30.300 -0.250 0.000 1.162 6 R HN 0.432 nan 8.270 nan 0.000 0.465 7 F N 1.612 121.579 119.950 0.029 0.000 2.539 7 F HA 0.462 4.987 4.527 -0.002 0.000 0.318 7 F C -0.238 175.590 175.800 0.046 0.000 1.135 7 F CA -0.994 57.026 58.000 0.033 0.000 0.915 7 F CB 1.594 40.689 39.000 0.159 0.000 1.176 7 F HN 0.217 nan 8.300 nan 0.000 0.440 8 L N 4.119 125.387 121.223 0.075 0.000 2.365 8 L HA 0.617 4.956 4.340 -0.002 0.000 0.273 8 L C -1.755 175.271 176.870 0.261 0.000 1.000 8 L CA -0.543 54.369 54.840 0.120 0.000 0.819 8 L CB 2.143 44.203 42.059 0.002 0.000 1.284 8 L HN 0.773 nan 8.230 nan 0.000 0.418 9 W N 6.250 127.613 121.300 0.106 0.000 2.739 9 W HA 0.532 5.190 4.660 -0.003 0.000 0.331 9 W C -1.646 174.931 176.519 0.097 0.000 1.049 9 W CA -0.529 56.906 57.345 0.149 0.000 1.234 9 W CB 2.051 31.623 29.460 0.186 0.000 1.404 9 W HN 0.586 nan 8.180 nan 0.000 0.477 10 Q N 4.108 123.536 119.800 -0.620 0.000 2.375 10 Q HA 0.507 4.845 4.340 -0.002 0.000 0.271 10 Q C -1.617 173.964 176.000 -0.697 0.000 1.074 10 Q CA -1.093 54.428 55.803 -0.470 0.000 0.808 10 Q CB 3.444 32.020 28.738 -0.270 0.000 1.327 10 Q HN 0.408 nan 8.270 nan 0.000 0.441 11 L N 1.947 122.934 121.223 -0.394 0.000 2.409 11 L HA 0.542 4.880 4.340 -0.002 0.000 0.272 11 L C -1.761 174.938 176.870 -0.285 0.000 0.980 11 L CA -0.097 54.525 54.840 -0.363 0.000 0.826 11 L CB 1.549 43.496 42.059 -0.186 0.000 1.268 11 L HN 0.461 nan 8.230 nan 0.000 0.407 12 K N 5.179 125.350 120.400 -0.381 0.000 2.427 12 K HA 0.564 4.882 4.320 -0.002 0.000 0.252 12 K C -1.705 174.673 176.600 -0.371 0.000 0.931 12 K CA -0.347 55.795 56.287 -0.242 0.000 0.793 12 K CB 2.124 34.562 32.500 -0.102 0.000 1.211 12 K HN 0.327 nan 8.250 nan 0.000 0.426 13 F N 1.978 121.990 119.950 0.103 0.000 2.403 13 F HA 0.269 4.795 4.527 -0.002 0.000 0.355 13 F C 0.035 175.946 175.800 0.186 0.000 1.119 13 F CA -0.695 57.396 58.000 0.152 0.000 1.007 13 F CB 1.488 40.578 39.000 0.150 0.000 1.194 13 F HN 0.310 nan 8.300 nan 0.000 0.443 14 E N 2.709 123.081 120.200 0.286 0.000 2.151 14 E HA 0.463 4.812 4.350 -0.002 0.000 0.275 14 E C -1.225 175.410 176.600 0.059 0.000 0.936 14 E CA -0.685 55.797 56.400 0.138 0.000 0.777 14 E CB 1.642 31.451 29.700 0.182 0.000 1.108 14 E HN 0.445 nan 8.360 nan 0.000 0.401 15 c N 3.770 122.299 118.600 -0.117 0.000 2.271 15 c HA 0.288 4.857 4.570 -0.002 0.000 0.323 15 c C -0.161 173.512 174.090 -0.695 0.000 1.245 15 c CA -0.775 55.379 56.329 -0.292 0.000 1.548 15 c CB -0.513 41.906 42.510 -0.152 0.000 2.214 15 c HN 0.681 nan 8.230 nan 0.000 0.477 16 H N 2.679 121.483 119.070 -0.444 0.000 2.552 16 H HA 0.387 4.941 4.556 -0.002 0.000 0.311 16 H C -0.866 174.058 175.328 -0.673 0.000 1.071 16 H CA 0.069 55.890 56.048 -0.377 0.000 1.307 16 H CB 0.919 30.657 29.762 -0.040 0.000 1.416 16 H HN 0.512 nan 8.280 nan 0.000 0.464 17 F N 3.201 122.976 119.950 -0.292 0.000 2.458 17 F HA 0.334 4.859 4.527 -0.002 0.000 0.336 17 F C -0.379 175.051 175.800 -0.617 0.000 1.114 17 F CA -0.775 57.079 58.000 -0.243 0.000 0.987 17 F CB 0.988 39.984 39.000 -0.008 0.000 1.130 17 F HN 0.312 nan 8.300 nan 0.000 0.458 18 F N 1.225 121.279 119.950 0.174 0.000 2.507 18 F HA 0.324 4.850 4.527 -0.002 0.000 0.325 18 F C 0.403 176.254 175.800 0.084 0.000 1.116 18 F CA -1.570 56.498 58.000 0.113 0.000 0.930 18 F CB 1.525 40.563 39.000 0.063 0.000 1.146 18 F HN 0.647 nan 8.300 nan 0.000 0.447 19 N N 2.700 121.519 118.700 0.198 0.000 2.642 19 N HA -0.178 4.560 4.740 -0.002 0.000 0.269 19 N C 0.612 176.171 175.510 0.082 0.000 1.073 19 N CA 0.388 53.512 53.050 0.123 0.000 0.748 19 N CB -0.632 37.926 38.487 0.117 0.000 0.894 19 N HN 1.267 nan 8.380 nan 0.000 0.548 20 G N 0.873 109.714 108.800 0.068 0.000 2.536 20 G HA2 -0.376 3.583 3.960 -0.002 0.000 0.277 20 G HA3 -0.376 3.583 3.960 -0.002 0.000 0.277 20 G C 0.395 175.210 174.900 -0.143 0.000 1.155 20 G CA 0.952 46.041 45.100 -0.017 0.000 0.960 20 G HN 1.104 nan 8.290 nan 0.000 0.544 21 T N -1.572 112.852 114.554 -0.216 0.000 3.228 21 T HA 0.558 4.907 4.350 -0.002 0.000 0.278 21 T C 1.234 175.935 174.700 0.001 0.000 1.014 21 T CA 1.074 63.081 62.100 -0.155 0.000 0.904 21 T CB 1.295 69.946 68.868 -0.361 0.000 1.110 21 T HN 0.675 nan 8.240 nan 0.000 0.541 22 E N 1.696 121.916 120.200 0.033 0.000 2.058 22 E HA -0.090 4.259 4.350 -0.002 0.000 0.194 22 E C 0.973 177.622 176.600 0.083 0.000 0.997 22 E CA 0.728 57.159 56.400 0.053 0.000 0.801 22 E CB 0.275 30.014 29.700 0.064 0.000 0.746 22 E HN 0.395 nan 8.360 nan 0.000 0.450 23 R N -0.001 120.596 120.500 0.162 0.000 2.513 23 R HA 0.396 4.735 4.340 -0.002 0.000 0.301 23 R C -1.806 174.678 176.300 0.306 0.000 0.968 23 R CA -0.486 55.726 56.100 0.186 0.000 0.872 23 R CB 1.872 32.255 30.300 0.139 0.000 1.177 23 R HN -0.077 nan 8.270 nan 0.000 0.444 24 V N 4.566 124.581 119.914 0.168 0.000 2.638 24 V HA 0.523 4.642 4.120 -0.002 0.000 0.306 24 V C -0.512 175.627 176.094 0.074 0.000 1.052 24 V CA -0.860 61.476 62.300 0.061 0.000 0.885 24 V CB 1.900 33.707 31.823 -0.027 0.000 0.999 24 V HN 0.693 nan 8.190 nan 0.000 0.424 25 R N 3.495 124.061 120.500 0.109 0.000 2.534 25 R HA 0.712 5.051 4.340 -0.002 0.000 0.301 25 R C -1.718 174.677 176.300 0.159 0.000 0.961 25 R CA -0.742 55.437 56.100 0.132 0.000 0.871 25 R CB 1.782 32.176 30.300 0.156 0.000 1.170 25 R HN 0.624 nan 8.270 nan 0.000 0.446 26 L N 5.424 126.751 121.223 0.174 0.000 2.296 26 L HA 0.506 4.844 4.340 -0.002 0.000 0.286 26 L C -1.692 175.346 176.870 0.280 0.000 1.023 26 L CA -0.291 54.700 54.840 0.252 0.000 0.812 26 L CB 1.450 43.682 42.059 0.289 0.000 1.223 26 L HN 0.639 nan 8.230 nan 0.000 0.421 27 L N 4.999 126.400 121.223 0.296 0.000 2.372 27 L HA 0.507 4.846 4.340 -0.002 0.000 0.274 27 L C -0.573 176.427 176.870 0.216 0.000 0.988 27 L CA -0.310 54.669 54.840 0.232 0.000 0.833 27 L CB 1.808 43.981 42.059 0.191 0.000 1.236 27 L HN 0.671 nan 8.230 nan 0.000 0.410 28 E N 4.866 125.188 120.200 0.204 0.000 2.175 28 E HA 0.527 4.875 4.350 -0.002 0.000 0.278 28 E C -1.043 175.559 176.600 0.004 0.000 0.969 28 E CA -0.664 55.736 56.400 0.001 0.000 0.796 28 E CB 1.055 30.807 29.700 0.087 0.000 1.104 28 E HN 0.474 nan 8.360 nan 0.000 0.395 29 R N 3.094 123.515 120.500 -0.132 0.000 2.575 29 R HA 0.475 4.814 4.340 -0.002 0.000 0.293 29 R C -1.278 174.931 176.300 -0.152 0.000 0.983 29 R CA -0.748 55.313 56.100 -0.065 0.000 0.887 29 R CB 1.742 32.004 30.300 -0.062 0.000 1.184 29 R HN 0.509 nan 8.270 nan 0.000 0.445 30 C N 3.572 122.827 119.300 -0.075 0.000 2.351 30 C HA 0.635 5.094 4.460 -0.002 0.000 0.326 30 C C -0.289 174.528 174.990 -0.289 0.000 1.272 30 C CA -0.832 58.021 59.018 -0.276 0.000 1.650 30 C CB 0.080 27.880 27.740 0.101 0.000 2.257 30 C HN 0.685 nan 8.230 nan 0.000 0.505 31 I N 3.130 123.358 120.570 -0.570 0.000 2.439 31 I HA 0.265 4.433 4.170 -0.002 0.000 0.285 31 I C -0.744 175.281 176.117 -0.153 0.000 1.021 31 I CA -0.374 60.772 61.300 -0.258 0.000 1.091 31 I CB 0.831 38.714 38.000 -0.196 0.000 1.242 31 I HN 0.599 nan 8.210 nan 0.000 0.439 32 Y N 7.988 128.341 120.300 0.088 0.000 2.341 32 Y HA 0.398 4.946 4.550 -0.002 0.000 0.340 32 Y C 0.946 176.947 175.900 0.168 0.000 0.997 32 Y CA -0.164 58.128 58.100 0.319 0.000 1.149 32 Y CB 0.244 38.947 38.460 0.406 0.000 1.171 32 Y HN 0.759 nan 8.280 nan 0.000 0.494 33 N N 2.743 121.227 118.700 -0.361 0.000 2.255 33 N HA -0.383 4.356 4.740 -0.002 0.000 0.167 33 N C 0.521 175.956 175.510 -0.126 0.000 0.511 33 N CA 2.014 54.887 53.050 -0.296 0.000 1.462 33 N CB -0.849 37.403 38.487 -0.392 0.000 1.370 33 N HN 0.835 nan 8.380 nan 0.000 0.407 34 Q N 1.729 121.481 119.800 -0.081 0.000 2.139 34 Q HA 0.220 4.559 4.340 -0.002 0.000 0.219 34 Q C -0.813 175.184 176.000 -0.005 0.000 0.805 34 Q CA 0.021 55.800 55.803 -0.040 0.000 1.024 34 Q CB 0.594 29.312 28.738 -0.034 0.000 1.163 34 Q HN 0.432 nan 8.270 nan 0.000 0.485 35 E N 1.248 121.465 120.200 0.028 0.000 2.129 35 E HA 0.113 4.462 4.350 -0.002 0.000 0.268 35 E C -1.187 175.462 176.600 0.081 0.000 0.900 35 E CA -0.287 56.153 56.400 0.067 0.000 0.755 35 E CB 1.145 30.913 29.700 0.113 0.000 1.117 35 E HN 0.156 nan 8.360 nan 0.000 0.410 36 E N 3.074 123.302 120.200 0.047 0.000 2.257 36 E HA 0.026 4.375 4.350 -0.002 0.000 0.278 36 E C 0.256 176.906 176.600 0.084 0.000 1.049 36 E CA 0.133 56.557 56.400 0.040 0.000 0.876 36 E CB 0.756 30.468 29.700 0.020 0.000 1.035 36 E HN 0.642 nan 8.360 nan 0.000 0.419 37 S N 3.300 119.074 115.700 0.124 0.000 2.468 37 S HA 0.117 4.585 4.470 -0.002 0.000 0.226 37 S C 0.504 175.185 174.600 0.135 0.000 1.051 37 S CA -0.190 58.098 58.200 0.146 0.000 0.943 37 S CB 0.848 64.177 63.200 0.213 0.000 0.810 37 S HN 0.310 nan 8.310 nan 0.000 0.509 38 V N 1.913 121.930 119.914 0.172 0.000 3.012 38 V HA 0.763 4.882 4.120 -0.002 0.000 0.307 38 V C -1.861 174.395 176.094 0.270 0.000 1.166 38 V CA -1.081 61.353 62.300 0.223 0.000 0.974 38 V CB 2.339 34.307 31.823 0.243 0.000 1.040 38 V HN 0.786 nan 8.190 nan 0.000 0.428 39 R N 4.216 124.893 120.500 0.296 0.000 2.668 39 R HA 0.601 4.940 4.340 -0.002 0.000 0.272 39 R C -2.313 174.121 176.300 0.223 0.000 1.019 39 R CA -0.664 55.588 56.100 0.253 0.000 0.894 39 R CB 1.809 32.176 30.300 0.111 0.000 1.228 39 R HN 0.628 nan 8.270 nan 0.000 0.460 40 F N 2.872 122.802 119.950 -0.033 0.000 2.388 40 F HA 0.382 4.908 4.527 -0.003 0.000 0.358 40 F C -0.936 174.783 175.800 -0.135 0.000 1.122 40 F CA -0.671 57.131 58.000 -0.330 0.000 1.056 40 F CB 1.471 40.051 39.000 -0.700 0.000 1.155 40 F HN 0.621 nan 8.300 nan 0.000 0.461 41 D N 3.642 123.628 120.400 -0.689 0.000 2.349 41 D HA 0.116 4.754 4.640 -0.002 0.000 0.232 41 D C 0.969 176.865 176.300 -0.673 0.000 1.071 41 D CA 0.032 53.774 54.000 -0.429 0.000 0.832 41 D CB 1.977 42.614 40.800 -0.272 0.000 1.086 41 D HN 0.636 nan 8.370 nan 0.000 0.504 42 S N 2.907 118.431 115.700 -0.293 0.000 2.419 42 S HA -0.205 4.264 4.470 -0.002 0.000 0.235 42 S C 1.022 175.535 174.600 -0.144 0.000 1.019 42 S CA 1.003 59.140 58.200 -0.105 0.000 0.982 42 S CB 0.017 63.306 63.200 0.147 0.000 0.789 42 S HN 0.404 nan 8.310 nan 0.000 0.490 43 D N 0.656 120.963 120.400 -0.154 0.000 2.312 43 D HA 0.102 4.740 4.640 -0.002 0.000 0.211 43 D C 1.787 177.997 176.300 -0.149 0.000 0.964 43 D CA 0.474 54.399 54.000 -0.125 0.000 0.877 43 D CB 0.025 40.756 40.800 -0.114 0.000 0.924 43 D HN 0.399 nan 8.370 nan 0.000 0.515 44 V N -0.992 118.782 119.914 -0.234 0.000 2.581 44 V HA 0.250 4.369 4.120 -0.002 0.000 0.240 44 V C 1.962 177.922 176.094 -0.224 0.000 1.054 44 V CA 1.253 63.422 62.300 -0.218 0.000 1.076 44 V CB 0.113 31.787 31.823 -0.248 0.000 0.748 44 V HN 0.337 nan 8.190 nan 0.000 0.474 45 G N 0.802 109.372 108.800 -0.383 0.000 2.213 45 G HA2 -0.187 3.772 3.960 -0.002 0.000 0.226 45 G HA3 -0.187 3.772 3.960 -0.002 0.000 0.226 45 G C 0.157 174.993 174.900 -0.107 0.000 0.992 45 G CA 0.330 45.318 45.100 -0.188 0.000 0.632 45 G HN 0.692 nan 8.290 nan 0.000 0.511 46 E N -0.902 119.132 120.200 -0.278 0.000 2.458 46 E HA 0.628 4.976 4.350 -0.002 0.000 0.278 46 E C -0.903 175.626 176.600 -0.118 0.000 1.004 46 E CA -1.348 55.043 56.400 -0.015 0.000 0.823 46 E CB 0.830 30.596 29.700 0.109 0.000 1.396 46 E HN 0.132 nan 8.360 nan 0.000 0.463 47 Y N 0.318 120.763 120.300 0.242 0.000 2.357 47 Y HA 0.345 4.893 4.550 -0.003 0.000 0.340 47 Y C 0.629 176.599 175.900 0.117 0.000 1.260 47 Y CA 0.073 58.315 58.100 0.235 0.000 1.425 47 Y CB 0.708 39.384 38.460 0.359 0.000 1.326 47 Y HN 0.190 nan 8.280 nan 0.000 0.580 48 R N 0.690 121.353 120.500 0.272 0.000 2.626 48 R HA 0.614 4.953 4.340 -0.002 0.000 0.274 48 R C -1.297 175.093 176.300 0.152 0.000 1.031 48 R CA -1.205 54.985 56.100 0.150 0.000 0.898 48 R CB 1.774 32.113 30.300 0.065 0.000 1.222 48 R HN 0.714 nan 8.270 nan 0.000 0.455 49 A N 1.582 124.462 122.820 0.100 0.000 2.363 49 A HA 0.405 4.723 4.320 -0.002 0.000 0.270 49 A C 0.886 178.510 177.584 0.067 0.000 1.121 49 A CA -0.437 51.647 52.037 0.078 0.000 0.800 49 A CB 0.680 19.706 19.000 0.043 0.000 1.052 49 A HN 0.453 nan 8.150 nan 0.000 0.493 50 V N 1.777 121.734 119.914 0.073 0.000 2.795 50 V HA 0.067 4.186 4.120 -0.002 0.000 0.243 50 V C 1.344 177.468 176.094 0.050 0.000 1.069 50 V CA 1.983 64.317 62.300 0.058 0.000 1.089 50 V CB -0.236 31.626 31.823 0.064 0.000 0.756 50 V HN 1.064 nan 8.190 nan 0.000 0.471 51 T N -4.418 110.170 114.554 0.057 0.000 2.901 51 T HA 0.354 4.702 4.350 -0.002 0.000 0.293 51 T C 0.635 175.358 174.700 0.038 0.000 1.084 51 T CA -0.529 61.602 62.100 0.050 0.000 1.008 51 T CB 2.204 71.112 68.868 0.066 0.000 1.170 51 T HN -0.069 nan 8.240 nan 0.000 0.509 52 E N -0.043 120.173 120.200 0.028 0.000 2.130 52 E HA -0.113 4.235 4.350 -0.002 0.000 0.196 52 E C 1.737 178.336 176.600 -0.002 0.000 0.998 52 E CA 0.963 57.370 56.400 0.011 0.000 0.806 52 E CB -0.248 29.457 29.700 0.008 0.000 0.738 52 E HN 0.592 nan 8.360 nan 0.000 0.459 53 L N -0.264 120.966 121.223 0.012 0.000 2.362 53 L HA -0.021 4.318 4.340 -0.002 0.000 0.219 53 L C 1.799 178.657 176.870 -0.021 0.000 1.134 53 L CA 1.569 56.403 54.840 -0.010 0.000 0.807 53 L CB -0.136 41.935 42.059 0.020 0.000 0.927 53 L HN 0.082 nan 8.230 nan 0.000 0.447 54 G N -2.164 106.640 108.800 0.007 0.000 3.159 54 G HA2 -0.018 3.941 3.960 -0.002 0.000 0.232 54 G HA3 -0.018 3.941 3.960 -0.002 0.000 0.232 54 G C 1.532 176.402 174.900 -0.050 0.000 1.116 54 G CA 0.020 45.115 45.100 -0.008 0.000 0.767 54 G HN 0.230 nan 8.290 nan 0.000 0.547 55 R N 0.903 121.379 120.500 -0.040 0.000 2.081 55 R HA -0.032 4.306 4.340 -0.002 0.000 0.235 55 R C -0.267 175.981 176.300 -0.086 0.000 1.131 55 R CA 1.615 57.691 56.100 -0.040 0.000 0.960 55 R CB -0.633 29.652 30.300 -0.025 0.000 0.856 55 R HN 0.243 nan 8.270 nan 0.000 0.436 56 P HA -0.165 nan 4.420 nan 0.000 0.214 56 P C 0.321 177.473 177.300 -0.247 0.000 1.163 56 P CA 1.615 64.617 63.100 -0.163 0.000 0.889 56 P CB -0.058 31.530 31.700 -0.187 0.000 0.790 57 D N -0.719 119.442 120.400 -0.398 0.000 2.117 57 D HA -0.140 4.499 4.640 -0.002 0.000 0.197 57 D C 1.981 177.889 176.300 -0.654 0.000 0.987 57 D CA 1.602 55.089 54.000 -0.856 0.000 0.829 57 D CB -0.775 39.361 40.800 -1.108 0.000 0.961 57 D HN 0.081 nan 8.370 nan 0.000 0.460 58 A N 1.381 124.051 122.820 -0.250 0.000 1.883 58 A HA -0.241 4.078 4.320 -0.002 0.000 0.217 58 A C 2.117 179.718 177.584 0.027 0.000 1.186 58 A CA 1.662 53.699 52.037 0.000 0.000 0.624 58 A CB -0.588 18.463 19.000 0.085 0.000 0.822 58 A HN 0.226 nan 8.150 nan 0.000 0.444 59 E N -1.643 118.547 120.200 -0.017 0.000 2.038 59 E HA -0.225 4.124 4.350 -0.002 0.000 0.195 59 E C 2.019 178.673 176.600 0.090 0.000 1.000 59 E CA 1.600 58.019 56.400 0.031 0.000 0.803 59 E CB -0.381 29.318 29.700 -0.001 0.000 0.750 59 E HN 0.753 nan 8.360 nan 0.000 0.448 60 Y N 0.494 120.707 120.300 -0.145 0.000 2.133 60 Y HA -0.217 4.332 4.550 -0.002 0.000 0.287 60 Y C 1.807 177.747 175.900 0.067 0.000 1.134 60 Y CA 1.217 59.257 58.100 -0.100 0.000 1.133 60 Y CB -0.527 37.790 38.460 -0.238 0.000 0.987 60 Y HN 0.124 nan 8.280 nan 0.000 0.502 61 W N 0.719 121.864 121.300 -0.258 0.000 2.388 61 W HA -0.134 4.526 4.660 -0.000 0.000 0.294 61 W C 2.076 178.526 176.519 -0.116 0.000 1.212 61 W CA 1.132 58.217 57.345 -0.432 0.000 1.271 61 W CB -1.495 27.552 29.460 -0.689 0.000 1.126 61 W HN 0.159 nan 8.180 nan 0.000 0.535 62 N N 0.104 118.964 118.700 0.265 0.000 2.519 62 N HA -0.131 4.607 4.740 -0.002 0.000 0.186 62 N C 1.833 177.449 175.510 0.177 0.000 1.062 62 N CA 1.577 54.794 53.050 0.278 0.000 0.910 62 N CB -0.350 38.287 38.487 0.251 0.000 0.958 62 N HN 0.160 nan 8.380 nan 0.000 0.445 63 S N -0.816 114.971 115.700 0.145 0.000 2.486 63 S HA 0.075 4.544 4.470 -0.002 0.000 0.220 63 S C 1.339 175.994 174.600 0.092 0.000 1.011 63 S CA 0.033 58.308 58.200 0.125 0.000 0.921 63 S CB 0.173 63.468 63.200 0.159 0.000 0.785 63 S HN 0.014 nan 8.310 nan 0.000 0.517 64 Q N 2.113 121.938 119.800 0.041 0.000 2.515 64 Q HA 0.011 4.349 4.340 -0.002 0.000 0.214 64 Q C 1.495 177.506 176.000 0.017 0.000 0.971 64 Q CA 0.971 56.771 55.803 -0.005 0.000 0.952 64 Q CB -0.468 28.191 28.738 -0.132 0.000 0.999 64 Q HN 0.960 nan 8.270 nan 0.000 0.524 65 K N -0.614 119.819 120.400 0.055 0.000 3.566 65 K HA -0.370 3.948 4.320 -0.002 0.000 0.205 65 K C 0.930 177.550 176.600 0.033 0.000 0.854 65 K CA 2.416 58.738 56.287 0.057 0.000 0.745 65 K CB -1.145 31.388 32.500 0.056 0.000 1.849 65 K HN 0.140 nan 8.250 nan 0.000 0.578 66 D N 0.056 120.462 120.400 0.010 0.000 2.277 66 D HA 0.112 4.751 4.640 -0.002 0.000 0.208 66 D C 1.868 178.149 176.300 -0.031 0.000 0.962 66 D CA 0.902 54.897 54.000 -0.008 0.000 0.865 66 D CB 0.155 40.947 40.800 -0.013 0.000 0.939 66 D HN 0.402 nan 8.370 nan 0.000 0.510 67 L N -0.113 121.087 121.223 -0.037 0.000 2.072 67 L HA -0.088 4.251 4.340 -0.002 0.000 0.205 67 L C 2.325 179.161 176.870 -0.057 0.000 1.079 67 L CA 0.690 55.486 54.840 -0.073 0.000 0.752 67 L CB -0.527 41.481 42.059 -0.086 0.000 0.906 67 L HN 0.161 nan 8.230 nan 0.000 0.436 68 L N -0.473 120.767 121.223 0.030 0.000 2.131 68 L HA -0.178 4.161 4.340 -0.002 0.000 0.210 68 L C 2.709 179.584 176.870 0.008 0.000 1.092 68 L CA 0.888 55.765 54.840 0.063 0.000 0.759 68 L CB -0.501 41.653 42.059 0.159 0.000 0.903 68 L HN 0.288 nan 8.230 nan 0.000 0.435 69 E N -0.019 120.179 120.200 -0.002 0.000 2.046 69 E HA -0.234 4.115 4.350 -0.002 0.000 0.190 69 E C 1.998 178.567 176.600 -0.052 0.000 0.982 69 E CA 0.912 57.308 56.400 -0.007 0.000 0.800 69 E CB -0.238 29.461 29.700 -0.001 0.000 0.756 69 E HN 0.459 nan 8.360 nan 0.000 0.449 70 Q N 0.437 120.184 119.800 -0.088 0.000 2.062 70 Q HA -0.219 4.120 4.340 -0.002 0.000 0.209 70 Q C 2.075 177.964 176.000 -0.186 0.000 0.996 70 Q CA 1.691 57.417 55.803 -0.127 0.000 0.859 70 Q CB 0.111 28.761 28.738 -0.146 0.000 0.920 70 Q HN -0.023 nan 8.270 nan 0.000 0.415 71 R N 0.162 120.481 120.500 -0.302 0.000 2.092 71 R HA -0.034 4.305 4.340 -0.002 0.000 0.231 71 R C 2.177 178.295 176.300 -0.303 0.000 1.119 71 R CA 1.310 57.086 56.100 -0.539 0.000 0.970 71 R CB -0.495 29.015 30.300 -1.315 0.000 0.864 71 R HN 0.379 nan 8.270 nan 0.000 0.440 72 R N 0.058 120.505 120.500 -0.089 0.000 2.189 72 R HA 0.013 4.351 4.340 -0.002 0.000 0.223 72 R C 1.648 177.990 176.300 0.070 0.000 1.092 72 R CA 1.185 57.357 56.100 0.121 0.000 0.989 72 R CB -0.040 30.339 30.300 0.132 0.000 0.876 72 R HN 0.117 nan 8.270 nan 0.000 0.457 73 A N 0.170 122.995 122.820 0.009 0.000 2.308 73 A HA 0.294 4.612 4.320 -0.002 0.000 0.217 73 A C 1.924 179.525 177.584 0.029 0.000 1.216 73 A CA 0.457 52.506 52.037 0.019 0.000 0.864 73 A CB 0.202 19.201 19.000 -0.001 0.000 0.902 73 A HN 0.266 nan 8.150 nan 0.000 0.499 74 A N -0.227 122.600 122.820 0.013 0.000 2.067 74 A HA 0.069 4.387 4.320 -0.002 0.000 0.219 74 A C 1.896 179.588 177.584 0.180 0.000 1.158 74 A CA 1.453 53.524 52.037 0.056 0.000 0.661 74 A CB -0.568 18.392 19.000 -0.067 0.000 0.801 74 A HN 0.340 nan 8.150 nan 0.000 0.452 75 V N 0.170 120.171 119.914 0.145 0.000 2.720 75 V HA -0.208 3.911 4.120 -0.002 0.000 0.256 75 V C 1.817 177.995 176.094 0.139 0.000 1.082 75 V CA 2.239 64.627 62.300 0.146 0.000 1.101 75 V CB -0.489 31.403 31.823 0.114 0.000 0.693 75 V HN 0.529 nan 8.190 nan 0.000 0.479 76 D N -0.656 119.816 120.400 0.121 0.000 2.615 76 D HA -0.030 4.608 4.640 -0.002 0.000 0.259 76 D C 2.382 178.762 176.300 0.134 0.000 0.999 76 D CA 1.595 55.663 54.000 0.113 0.000 0.938 76 D CB -0.078 40.768 40.800 0.077 0.000 1.121 76 D HN 0.565 nan 8.370 nan 0.000 0.487 77 T N -1.586 113.033 114.554 0.109 0.000 2.962 77 T HA -0.151 4.197 4.350 -0.002 0.000 0.270 77 T C 1.791 176.581 174.700 0.149 0.000 1.088 77 T CA 0.838 62.984 62.100 0.078 0.000 1.127 77 T CB -0.101 68.773 68.868 0.012 0.000 0.883 77 T HN 0.127 nan 8.240 nan 0.000 0.493 78 Y N -0.346 119.984 120.300 0.050 0.000 2.697 78 Y HA 0.298 4.847 4.550 -0.002 0.000 0.268 78 Y C 2.480 178.489 175.900 0.181 0.000 1.092 78 Y CA -0.443 57.703 58.100 0.076 0.000 1.304 78 Y CB -0.208 38.246 38.460 -0.009 0.000 1.446 78 Y HN 0.229 nan 8.280 nan 0.000 0.491 79 c N 1.612 120.312 118.600 0.166 0.000 2.455 79 c HA -0.089 4.479 4.570 -0.002 0.000 0.281 79 c C 2.618 176.902 174.090 0.324 0.000 1.237 79 c CA 1.555 57.982 56.329 0.163 0.000 1.726 79 c CB -1.191 41.415 42.510 0.160 0.000 2.068 79 c HN 0.507 nan 8.230 nan 0.000 0.466 80 R N -0.452 120.215 120.500 0.279 0.000 2.152 80 R HA -0.139 4.199 4.340 -0.002 0.000 0.232 80 R C 2.058 178.451 176.300 0.154 0.000 1.117 80 R CA 1.558 57.783 56.100 0.208 0.000 0.981 80 R CB -0.512 29.864 30.300 0.127 0.000 0.870 80 R HN 0.734 nan 8.270 nan 0.000 0.451 81 H N 1.044 120.160 119.070 0.077 0.000 2.270 81 H HA -0.050 4.505 4.556 -0.002 0.000 0.299 81 H C 1.734 177.073 175.328 0.018 0.000 1.077 81 H CA 1.985 58.060 56.048 0.045 0.000 1.294 81 H CB -0.073 29.718 29.762 0.049 0.000 1.371 81 H HN 0.026 nan 8.280 nan 0.000 0.491 82 N N -0.439 118.245 118.700 -0.026 0.000 2.149 82 N HA -0.192 4.547 4.740 -0.002 0.000 0.188 82 N C 1.684 177.094 175.510 -0.167 0.000 1.019 82 N CA 1.290 54.269 53.050 -0.118 0.000 0.857 82 N CB -0.714 37.692 38.487 -0.135 0.000 0.997 82 N HN 0.444 nan 8.380 nan 0.000 0.426 83 Y N 1.061 121.200 120.300 -0.268 0.000 2.128 83 Y HA -0.128 4.420 4.550 -0.003 0.000 0.284 83 Y C 2.324 178.017 175.900 -0.345 0.000 1.154 83 Y CA 1.955 59.793 58.100 -0.437 0.000 1.149 83 Y CB -0.731 37.384 38.460 -0.575 0.000 0.976 83 Y HN 0.048 nan 8.280 nan 0.000 0.505 84 G N -0.865 107.948 108.800 0.022 0.000 2.421 84 G HA2 -0.224 3.734 3.960 -0.002 0.000 0.216 84 G HA3 -0.224 3.734 3.960 -0.002 0.000 0.216 84 G C 1.681 176.484 174.900 -0.162 0.000 1.171 84 G CA 1.344 46.417 45.100 -0.044 0.000 0.775 84 G HN 0.351 nan 8.290 nan 0.000 0.543 85 V N 1.150 120.917 119.914 -0.246 0.000 2.626 85 V HA 0.016 4.134 4.120 -0.002 0.000 0.252 85 V C 2.861 178.823 176.094 -0.220 0.000 1.067 85 V CA 1.864 64.044 62.300 -0.199 0.000 1.081 85 V CB -0.403 31.292 31.823 -0.214 0.000 0.686 85 V HN 0.459 nan 8.190 nan 0.000 0.468 86 G N -1.175 107.365 108.800 -0.432 0.000 2.662 86 G HA2 -0.089 3.869 3.960 -0.002 0.000 0.212 86 G HA3 -0.089 3.869 3.960 -0.002 0.000 0.212 86 G C 1.318 175.605 174.900 -1.023 0.000 1.141 86 G CA 0.506 45.060 45.100 -0.909 0.000 0.797 86 G HN 0.510 nan 8.290 nan 0.000 0.531 87 E N 1.632 121.442 120.200 -0.650 0.000 2.136 87 E HA -0.312 4.036 4.350 -0.002 0.000 0.208 87 E C 2.665 179.030 176.600 -0.392 0.000 1.035 87 E CA 2.096 58.177 56.400 -0.532 0.000 0.838 87 E CB -0.133 29.386 29.700 -0.301 0.000 0.748 87 E HN 0.525 nan 8.360 nan 0.000 0.459 88 S N 0.001 115.536 115.700 -0.275 0.000 2.382 88 S HA -0.200 4.269 4.470 -0.002 0.000 0.228 88 S C 1.783 176.360 174.600 -0.038 0.000 1.027 88 S CA 1.437 59.583 58.200 -0.090 0.000 0.991 88 S CB -0.717 62.506 63.200 0.038 0.000 0.823 88 S HN 0.533 nan 8.310 nan 0.000 0.469 89 F N 1.754 121.590 119.950 -0.189 0.000 2.695 89 F HA 0.459 4.984 4.527 -0.002 0.000 0.303 89 F C 1.576 177.183 175.800 -0.321 0.000 1.091 89 F CA 0.165 58.011 58.000 -0.257 0.000 1.300 89 F CB -0.389 38.431 39.000 -0.300 0.000 1.071 89 F HN 0.349 nan 8.300 nan 0.000 0.578 90 T N -3.127 111.170 114.554 -0.428 0.000 3.429 90 T HA 0.132 4.481 4.350 -0.002 0.000 0.212 90 T C 1.570 176.243 174.700 -0.045 0.000 0.980 90 T CA 0.830 62.808 62.100 -0.204 0.000 1.201 90 T CB -0.812 67.865 68.868 -0.318 0.000 1.289 90 T HN -0.054 nan 8.240 nan 0.000 0.346 91 V N 2.600 122.366 119.914 -0.247 0.000 2.278 91 V HA -0.165 3.954 4.120 -0.002 0.000 0.251 91 V C 2.631 178.690 176.094 -0.059 0.000 1.062 91 V CA 2.004 64.181 62.300 -0.204 0.000 1.038 91 V CB -0.810 30.730 31.823 -0.470 0.000 0.646 91 V HN 0.533 nan 8.190 nan 0.000 0.447 92 Q N -0.587 119.162 119.800 -0.085 0.000 2.360 92 Q HA 0.102 4.441 4.340 -0.002 0.000 0.202 92 Q C 1.222 177.253 176.000 0.053 0.000 0.915 92 Q CA -0.069 55.724 55.803 -0.016 0.000 0.943 92 Q CB -0.241 28.470 28.738 -0.045 0.000 1.064 92 Q HN 0.634 nan 8.270 nan 0.000 0.511 93 R N 1.403 121.958 120.500 0.091 0.000 2.522 93 R HA 0.111 4.449 4.340 -0.002 0.000 0.284 93 R C -0.628 175.860 176.300 0.314 0.000 1.032 93 R CA 0.436 56.611 56.100 0.126 0.000 1.049 93 R CB 0.411 30.686 30.300 -0.043 0.000 0.956 93 R HN -0.088 nan 8.270 nan 0.000 0.422 94 R N 3.440 124.088 120.500 0.246 0.000 2.512 94 R HA 0.316 4.655 4.340 -0.002 0.000 0.291 94 R C -1.641 174.825 176.300 0.277 0.000 1.097 94 R CA -0.672 55.609 56.100 0.302 0.000 0.940 94 R CB 2.324 32.732 30.300 0.181 0.000 1.198 94 R HN 0.347 nan 8.270 nan 0.000 0.429 95 V N 2.229 122.370 119.914 0.378 0.000 2.487 95 V HA 0.290 4.409 4.120 -0.002 0.000 0.298 95 V C 0.088 176.348 176.094 0.277 0.000 1.028 95 V CA -0.880 61.586 62.300 0.278 0.000 0.860 95 V CB 1.796 33.779 31.823 0.268 0.000 0.991 95 V HN 0.681 nan 8.190 nan 0.000 0.427 96 E N 6.439 126.749 120.200 0.183 0.000 2.383 96 E HA 0.273 4.621 4.350 -0.002 0.000 0.264 96 E C -2.324 174.317 176.600 0.069 0.000 1.050 96 E CA -1.603 54.868 56.400 0.119 0.000 0.896 96 E CB 1.295 31.052 29.700 0.095 0.000 0.982 96 E HN 0.447 nan 8.360 nan 0.000 0.424 97 P HA 0.159 nan 4.420 nan 0.000 0.279 97 P C -1.425 175.890 177.300 0.024 0.000 1.239 97 P CA -0.475 62.627 63.100 0.003 0.000 0.789 97 P CB 0.795 32.346 31.700 -0.249 0.000 0.933 98 K N 1.749 122.193 120.400 0.073 0.000 2.284 98 K HA 0.349 4.668 4.320 -0.002 0.000 0.287 98 K C -0.412 176.219 176.600 0.052 0.000 1.081 98 K CA -0.367 55.956 56.287 0.060 0.000 0.910 98 K CB 0.258 32.803 32.500 0.075 0.000 1.088 98 K HN 0.181 nan 8.250 nan 0.000 0.478 99 V N 2.990 122.919 119.914 0.025 0.000 2.427 99 V HA 0.469 4.588 4.120 -0.002 0.000 0.286 99 V C -0.062 176.066 176.094 0.058 0.000 1.034 99 V CA -0.602 61.707 62.300 0.014 0.000 0.893 99 V CB 1.770 33.570 31.823 -0.038 0.000 0.982 99 V HN 0.728 nan 8.190 nan 0.000 0.452 100 T N 3.751 118.364 114.554 0.098 0.000 2.916 100 T HA 0.598 4.946 4.350 -0.002 0.000 0.298 100 T C -0.839 173.992 174.700 0.218 0.000 1.031 100 T CA -0.401 61.806 62.100 0.178 0.000 0.993 100 T CB 1.921 70.927 68.868 0.229 0.000 1.045 100 T HN 0.343 nan 8.240 nan 0.000 0.454 101 V N 4.643 124.707 119.914 0.249 0.000 2.540 101 V HA 0.778 4.897 4.120 -0.002 0.000 0.302 101 V C -1.306 174.937 176.094 0.250 0.000 1.035 101 V CA -0.822 61.591 62.300 0.188 0.000 0.873 101 V CB 1.061 33.019 31.823 0.225 0.000 0.992 101 V HN 0.940 nan 8.190 nan 0.000 0.428 102 Y N 3.978 124.235 120.300 -0.071 0.000 2.558 102 Y HA 0.777 5.325 4.550 -0.002 0.000 0.333 102 Y C -3.188 172.530 175.900 -0.304 0.000 1.125 102 Y CA -2.948 55.069 58.100 -0.137 0.000 1.039 102 Y CB 1.733 40.195 38.460 0.004 0.000 1.331 102 Y HN 0.414 nan 8.280 nan 0.000 0.456 103 P HA 0.120 nan 4.420 nan 0.000 0.280 103 P C 0.318 177.598 177.300 -0.034 0.000 1.244 103 P CA -0.020 62.899 63.100 -0.302 0.000 0.784 103 P CB 2.106 33.681 31.700 -0.208 0.000 0.913 104 S N 3.244 118.882 115.700 -0.103 0.000 2.345 104 S HA -0.084 4.385 4.470 -0.002 0.000 0.220 104 S C 0.694 175.317 174.600 0.038 0.000 1.031 104 S CA 0.930 59.136 58.200 0.011 0.000 0.996 104 S CB -0.565 62.608 63.200 -0.045 0.000 0.882 104 S HN 0.386 nan 8.310 nan 0.000 0.445 105 K N 1.798 122.199 120.400 0.002 0.000 2.132 105 K HA 0.457 4.775 4.320 -0.002 0.000 0.241 105 K C -0.507 176.102 176.600 0.014 0.000 1.000 105 K CA -0.182 56.111 56.287 0.010 0.000 0.911 105 K CB 0.802 33.298 32.500 -0.006 0.000 1.093 105 K HN 0.240 nan 8.250 nan 0.000 0.460 106 T N 0.508 115.067 114.554 0.009 0.000 3.316 106 T HA 0.295 4.644 4.350 -0.002 0.000 0.341 106 T C -0.439 174.247 174.700 -0.023 0.000 1.397 106 T CA -0.817 61.289 62.100 0.010 0.000 1.085 106 T CB -0.391 68.483 68.868 0.010 0.000 1.160 106 T HN 0.341 nan 8.240 nan 0.000 0.694 107 Q N 1.703 121.487 119.800 -0.028 0.000 2.416 107 Q HA 0.467 4.806 4.340 -0.002 0.000 0.281 107 Q C -2.609 173.355 176.000 -0.059 0.000 1.067 107 Q CA -2.077 53.671 55.803 -0.091 0.000 0.809 107 Q CB 2.035 30.685 28.738 -0.147 0.000 1.418 107 Q HN 0.353 nan 8.270 nan 0.000 0.411 108 P HA 0.138 nan 4.420 nan 0.000 0.277 108 P C -0.680 176.644 177.300 0.040 0.000 1.276 108 P CA -0.590 62.483 63.100 -0.046 0.000 0.788 108 P CB 0.478 32.121 31.700 -0.094 0.000 1.114 109 L N -0.337 120.948 121.223 0.103 0.000 2.470 109 L HA 0.078 4.417 4.340 -0.002 0.000 0.243 109 L C 1.150 178.173 176.870 0.255 0.000 1.227 109 L CA 0.275 55.210 54.840 0.159 0.000 0.824 109 L CB -1.327 40.802 42.059 0.116 0.000 1.175 109 L HN 0.600 nan 8.230 nan 0.000 0.503 110 Q N -1.349 118.552 119.800 0.168 0.000 2.494 110 Q HA -0.233 4.106 4.340 -0.002 0.000 0.272 110 Q C -1.047 174.905 176.000 -0.080 0.000 1.145 110 Q CA 0.831 56.675 55.803 0.068 0.000 0.943 110 Q CB -1.386 27.375 28.738 0.039 0.000 1.338 110 Q HN 0.685 nan 8.270 nan 0.000 0.492 111 H N -1.607 117.459 119.070 -0.007 0.000 3.012 111 H HA 0.350 4.904 4.556 -0.002 0.000 0.367 111 H C -0.386 174.903 175.328 -0.064 0.000 1.211 111 H CA -0.731 55.276 56.048 -0.068 0.000 1.139 111 H CB 0.802 30.485 29.762 -0.131 0.000 1.838 111 H HN 0.308 nan 8.280 nan 0.000 0.550 112 H N 0.702 119.822 119.070 0.082 0.000 2.886 112 H HA 0.414 4.969 4.556 -0.002 0.000 0.329 112 H C -0.383 174.941 175.328 -0.006 0.000 1.044 112 H CA -0.043 56.012 56.048 0.011 0.000 1.456 112 H CB 0.283 30.038 29.762 -0.013 0.000 1.464 112 H HN 0.430 nan 8.280 nan 0.000 0.573 113 N N 2.286 121.041 118.700 0.092 0.000 2.708 113 N HA 0.296 5.034 4.740 -0.002 0.000 0.257 113 N C -1.992 173.442 175.510 -0.127 0.000 1.373 113 N CA -0.883 52.164 53.050 -0.005 0.000 0.843 113 N CB 1.767 40.207 38.487 -0.079 0.000 1.503 113 N HN 0.507 nan 8.380 nan 0.000 0.504 114 L N 1.956 123.079 121.223 -0.167 0.000 2.276 114 L HA 0.529 4.868 4.340 -0.002 0.000 0.286 114 L C -0.681 175.955 176.870 -0.391 0.000 1.024 114 L CA -0.364 54.323 54.840 -0.255 0.000 0.826 114 L CB 0.492 42.456 42.059 -0.159 0.000 1.211 114 L HN 0.504 nan 8.230 nan 0.000 0.422 115 L N 5.223 126.094 121.223 -0.586 0.000 2.319 115 L HA 0.400 4.739 4.340 -0.002 0.000 0.280 115 L C -0.562 176.023 176.870 -0.476 0.000 1.099 115 L CA -0.487 53.921 54.840 -0.721 0.000 0.828 115 L CB 1.387 42.791 42.059 -1.091 0.000 1.150 115 L HN 0.271 nan 8.230 nan 0.000 0.442 116 V N 3.747 123.375 119.914 -0.477 0.000 2.394 116 V HA 0.160 4.279 4.120 -0.002 0.000 0.282 116 V C -0.046 175.911 176.094 -0.228 0.000 1.031 116 V CA -0.609 61.446 62.300 -0.408 0.000 0.881 116 V CB 1.610 32.907 31.823 -0.876 0.000 0.982 116 V HN 0.836 nan 8.190 nan 0.000 0.451 117 c N 5.227 123.876 118.600 0.081 0.000 2.225 117 c HA 0.555 5.124 4.570 -0.002 0.000 0.323 117 c C 0.755 174.833 174.090 -0.020 0.000 1.164 117 c CA -0.361 55.958 56.329 -0.016 0.000 1.565 117 c CB -0.286 42.060 42.510 -0.273 0.000 2.124 117 c HN 0.918 nan 8.230 nan 0.000 0.461 118 S N 4.501 120.227 115.700 0.044 0.000 2.430 118 S HA 0.604 5.072 4.470 -0.002 0.000 0.289 118 S C -0.469 174.186 174.600 0.092 0.000 1.143 118 S CA -0.386 57.889 58.200 0.124 0.000 1.067 118 S CB 0.386 63.752 63.200 0.277 0.000 0.964 118 S HN 0.701 nan 8.310 nan 0.000 0.485 119 V N 5.797 125.769 119.914 0.097 0.000 2.326 119 V HA 0.563 4.682 4.120 -0.002 0.000 0.281 119 V C 0.028 176.311 176.094 0.316 0.000 1.015 119 V CA -0.694 61.663 62.300 0.094 0.000 0.823 119 V CB 0.673 32.443 31.823 -0.088 0.000 1.009 119 V HN 0.919 nan 8.190 nan 0.000 0.436 120 S N 2.137 118.005 115.700 0.279 0.000 2.634 120 S HA 0.857 5.326 4.470 -0.002 0.000 0.296 120 S C 0.752 175.514 174.600 0.270 0.000 1.104 120 S CA -0.094 58.271 58.200 0.275 0.000 0.920 120 S CB 1.895 65.184 63.200 0.149 0.000 1.111 120 S HN 2.072 nan 8.310 nan 0.000 0.493 121 G N 0.340 109.233 108.800 0.156 0.000 2.155 121 G HA2 -0.215 3.743 3.960 -0.002 0.000 0.257 121 G HA3 -0.215 3.743 3.960 -0.002 0.000 0.257 121 G C -0.202 174.826 174.900 0.214 0.000 0.983 121 G CA 0.522 45.703 45.100 0.135 0.000 0.676 121 G HN 1.478 nan 8.290 nan 0.000 0.528 122 F N -1.117 118.884 119.950 0.084 0.000 2.378 122 F HA 0.851 5.377 4.527 -0.002 0.000 0.325 122 F C -0.232 175.753 175.800 0.308 0.000 1.097 122 F CA -2.615 55.408 58.000 0.039 0.000 1.079 122 F CB 1.026 39.834 39.000 -0.321 0.000 1.240 122 F HN 0.119 nan 8.300 nan 0.000 0.519 123 Y N 3.175 123.742 120.300 0.444 0.000 2.436 123 Y HA 0.427 4.975 4.550 -0.003 0.000 0.327 123 Y C -2.849 173.364 175.900 0.523 0.000 1.138 123 Y CA -2.375 56.016 58.100 0.484 0.000 1.042 123 Y CB 2.292 40.985 38.460 0.389 0.000 1.302 123 Y HN 0.548 nan 8.280 nan 0.000 0.439 124 P HA 0.181 nan 4.420 nan 0.000 0.289 124 P C 0.446 177.544 177.300 -0.337 0.000 1.299 124 P CA 0.398 63.171 63.100 -0.545 0.000 0.766 124 P CB 1.140 32.613 31.700 -0.378 0.000 1.226 125 G N 0.034 108.235 108.800 -0.999 0.000 2.442 125 G HA2 -0.153 3.805 3.960 -0.002 0.000 0.219 125 G HA3 -0.153 3.805 3.960 -0.002 0.000 0.219 125 G C 0.609 175.312 174.900 -0.329 0.000 1.141 125 G CA 0.606 44.937 45.100 -1.282 0.000 0.763 125 G HN 0.702 nan 8.290 nan 0.000 0.554 126 S N -0.270 115.308 115.700 -0.203 0.000 2.533 126 S HA 0.550 5.018 4.470 -0.002 0.000 0.282 126 S C -0.405 174.200 174.600 0.008 0.000 1.304 126 S CA -0.440 57.706 58.200 -0.090 0.000 1.063 126 S CB 1.580 64.713 63.200 -0.111 0.000 0.881 126 S HN 0.405 nan 8.310 nan 0.000 0.493 127 I N 0.912 121.466 120.570 -0.027 0.000 2.882 127 I HA 0.405 4.573 4.170 -0.002 0.000 0.298 127 I C -1.829 174.233 176.117 -0.090 0.000 1.462 127 I CA -0.555 60.698 61.300 -0.078 0.000 1.000 127 I CB 2.182 39.987 38.000 -0.325 0.000 1.340 127 I HN 0.728 nan 8.210 nan 0.000 0.462 128 E N 4.767 124.910 120.200 -0.096 0.000 2.199 128 E HA 0.629 4.978 4.350 -0.002 0.000 0.265 128 E C -1.603 174.936 176.600 -0.101 0.000 0.882 128 E CA -0.666 55.690 56.400 -0.074 0.000 0.759 128 E CB 2.669 32.343 29.700 -0.042 0.000 1.148 128 E HN 0.283 nan 8.360 nan 0.000 0.412 129 V N 3.704 123.555 119.914 -0.104 0.000 2.443 129 V HA 0.482 4.600 4.120 -0.002 0.000 0.293 129 V C -0.248 175.762 176.094 -0.140 0.000 1.021 129 V CA -0.788 61.420 62.300 -0.152 0.000 0.848 129 V CB 1.441 33.155 31.823 -0.181 0.000 0.998 129 V HN 0.592 nan 8.190 nan 0.000 0.424 130 R N 2.529 122.947 120.500 -0.136 0.000 2.832 130 R HA 0.580 4.919 4.340 -0.002 0.000 0.271 130 R C -1.633 174.533 176.300 -0.224 0.000 0.996 130 R CA -0.622 55.394 56.100 -0.140 0.000 0.977 130 R CB 2.587 32.844 30.300 -0.073 0.000 1.168 130 R HN 0.626 nan 8.270 nan 0.000 0.482 131 W N 1.365 122.519 121.300 -0.244 0.000 2.606 131 W HA 0.469 5.128 4.660 -0.003 0.000 0.332 131 W C -0.851 175.433 176.519 -0.393 0.000 1.052 131 W CA -0.344 56.923 57.345 -0.129 0.000 1.223 131 W CB 1.253 30.667 29.460 -0.078 0.000 1.383 131 W HN 0.337 nan 8.180 nan 0.000 0.524 132 F N 1.772 121.989 119.950 0.446 0.000 2.588 132 F HA 0.576 5.101 4.527 -0.002 0.000 0.314 132 F C -0.216 175.737 175.800 0.256 0.000 1.069 132 F CA -1.346 56.810 58.000 0.260 0.000 0.931 132 F CB 2.301 41.391 39.000 0.150 0.000 1.260 132 F HN 0.094 nan 8.300 nan 0.000 0.465 133 R N 1.778 122.447 120.500 0.282 0.000 2.502 133 R HA 0.387 4.725 4.340 -0.002 0.000 0.298 133 R C -0.790 175.521 176.300 0.018 0.000 1.018 133 R CA -0.480 55.640 56.100 0.033 0.000 0.899 133 R CB 0.498 30.785 30.300 -0.022 0.000 1.181 133 R HN 0.701 nan 8.270 nan 0.000 0.444 134 N N 3.113 121.792 118.700 -0.034 0.000 2.716 134 N HA -0.212 4.527 4.740 -0.002 0.000 0.250 134 N C 0.553 176.088 175.510 0.042 0.000 1.033 134 N CA 1.894 54.938 53.050 -0.010 0.000 0.727 134 N CB -0.972 37.495 38.487 -0.034 0.000 0.950 134 N HN 1.082 nan 8.380 nan 0.000 0.541 135 G N -1.896 106.958 108.800 0.090 0.000 2.179 135 G HA2 -0.319 3.639 3.960 -0.002 0.000 0.260 135 G HA3 -0.319 3.639 3.960 -0.002 0.000 0.260 135 G C -0.345 174.682 174.900 0.213 0.000 0.977 135 G CA 0.504 45.666 45.100 0.103 0.000 0.641 135 G HN 0.466 nan 8.290 nan 0.000 0.533 136 Q N 0.458 120.402 119.800 0.240 0.000 2.322 136 Q HA 0.456 4.795 4.340 -0.002 0.000 0.265 136 Q C -0.085 176.058 176.000 0.239 0.000 0.985 136 Q CA -0.661 55.276 55.803 0.222 0.000 0.849 136 Q CB 1.948 30.752 28.738 0.109 0.000 1.274 136 Q HN 0.617 nan 8.270 nan 0.000 0.449 137 E N 1.771 122.058 120.200 0.145 0.000 2.415 137 E HA -0.034 4.315 4.350 -0.002 0.000 0.263 137 E C -0.732 175.759 176.600 -0.183 0.000 0.995 137 E CA -0.002 56.170 56.400 -0.380 0.000 0.915 137 E CB 0.648 30.050 29.700 -0.497 0.000 0.951 137 E HN 0.313 nan 8.360 nan 0.000 0.449 138 E N 3.926 124.017 120.200 -0.182 0.000 2.055 138 E HA 0.115 4.464 4.350 -0.002 0.000 0.274 138 E C -0.315 176.249 176.600 -0.061 0.000 0.949 138 E CA -0.064 56.305 56.400 -0.052 0.000 0.775 138 E CB 0.886 30.599 29.700 0.023 0.000 1.097 138 E HN 0.430 nan 8.360 nan 0.000 0.404 139 K N 2.107 122.475 120.400 -0.054 0.000 2.323 139 K HA 0.289 4.608 4.320 -0.002 0.000 0.197 139 K C 0.445 177.029 176.600 -0.027 0.000 1.043 139 K CA 0.401 56.662 56.287 -0.042 0.000 0.997 139 K CB 0.523 32.998 32.500 -0.040 0.000 0.807 139 K HN 0.467 nan 8.250 nan 0.000 0.497 140 A N 0.071 122.873 122.820 -0.030 0.000 2.264 140 A HA 0.531 4.849 4.320 -0.002 0.000 0.304 140 A C 0.898 178.450 177.584 -0.053 0.000 1.100 140 A CA 0.210 52.227 52.037 -0.034 0.000 0.839 140 A CB 0.090 19.072 19.000 -0.030 0.000 1.121 140 A HN 0.374 nan 8.150 nan 0.000 0.496 141 G N -0.958 107.807 108.800 -0.059 0.000 2.187 141 G HA2 -0.148 3.810 3.960 -0.002 0.000 0.261 141 G HA3 -0.148 3.810 3.960 -0.002 0.000 0.261 141 G C 0.110 174.949 174.900 -0.102 0.000 1.000 141 G CA 0.369 45.418 45.100 -0.085 0.000 0.718 141 G HN 1.356 nan 8.290 nan 0.000 0.519 142 V N 0.616 120.494 119.914 -0.059 0.000 2.385 142 V HA 0.483 4.602 4.120 -0.002 0.000 0.269 142 V C 0.554 176.642 176.094 -0.011 0.000 1.043 142 V CA -0.577 61.710 62.300 -0.022 0.000 0.906 142 V CB 1.703 33.557 31.823 0.051 0.000 0.995 142 V HN 0.230 nan 8.190 nan 0.000 0.467 143 V N 4.527 124.432 119.914 -0.015 0.000 2.334 143 V HA 0.432 4.551 4.120 -0.002 0.000 0.281 143 V C 0.225 176.330 176.094 0.019 0.000 1.016 143 V CA -0.103 62.190 62.300 -0.011 0.000 0.832 143 V CB 1.550 33.350 31.823 -0.037 0.000 0.999 143 V HN 0.851 nan 8.190 nan 0.000 0.439 144 S N 2.719 118.435 115.700 0.027 0.000 2.549 144 S HA 0.416 4.885 4.470 -0.002 0.000 0.297 144 S C 1.245 175.865 174.600 0.034 0.000 1.115 144 S CA 0.145 58.369 58.200 0.040 0.000 1.059 144 S CB 1.759 64.984 63.200 0.042 0.000 1.046 144 S HN 0.952 nan 8.310 nan 0.000 0.506 145 T N 0.954 115.534 114.554 0.044 0.000 3.100 145 T HA 0.433 4.782 4.350 -0.002 0.000 0.253 145 T C 1.141 175.870 174.700 0.048 0.000 1.118 145 T CA 0.481 62.607 62.100 0.043 0.000 1.058 145 T CB -0.928 67.971 68.868 0.052 0.000 0.953 145 T HN 1.569 nan 8.240 nan 0.000 0.515 146 G N 1.261 110.094 108.800 0.055 0.000 2.846 146 G HA2 -0.067 3.892 3.960 -0.002 0.000 0.660 146 G HA3 -0.067 3.892 3.960 -0.002 0.000 0.660 146 G C -0.639 174.314 174.900 0.089 0.000 1.464 146 G CA -0.505 44.630 45.100 0.059 0.000 0.891 146 G HN 0.709 nan 8.290 nan 0.000 0.552 147 L N -0.000 121.283 121.223 0.100 0.000 2.455 147 L HA 0.623 4.961 4.340 -0.002 0.000 0.272 147 L C 0.406 177.363 176.870 0.144 0.000 1.174 147 L CA 0.248 55.177 54.840 0.149 0.000 0.869 147 L CB 0.399 42.527 42.059 0.115 0.000 1.130 147 L HN 0.461 nan 8.230 nan 0.000 0.474 148 I N 4.720 125.380 120.570 0.150 0.000 2.410 148 I HA 0.302 4.470 4.170 -0.002 0.000 0.286 148 I C -0.359 175.741 176.117 -0.029 0.000 1.009 148 I CA -0.329 61.006 61.300 0.059 0.000 1.111 148 I CB 1.604 39.620 38.000 0.026 0.000 1.262 148 I HN 0.576 nan 8.210 nan 0.000 0.443 149 Q N 5.502 125.215 119.800 -0.146 0.000 2.322 149 Q HA 0.273 4.611 4.340 -0.002 0.000 0.256 149 Q C 0.152 175.939 176.000 -0.355 0.000 0.960 149 Q CA -0.400 55.094 55.803 -0.515 0.000 0.934 149 Q CB 0.831 29.303 28.738 -0.443 0.000 1.200 149 Q HN 0.563 nan 8.270 nan 0.000 0.435 150 N N 3.131 121.603 118.700 -0.380 0.000 2.467 150 N HA 0.033 4.772 4.740 -0.002 0.000 0.184 150 N C 0.708 176.100 175.510 -0.197 0.000 1.106 150 N CA 0.887 53.804 53.050 -0.220 0.000 0.892 150 N CB 0.492 38.881 38.487 -0.163 0.000 0.969 150 N HN 0.912 nan 8.380 nan 0.000 0.454 151 G N 2.067 110.702 108.800 -0.276 0.000 2.143 151 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.248 151 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.248 151 G C -0.105 174.698 174.900 -0.162 0.000 0.991 151 G CA 0.624 45.585 45.100 -0.231 0.000 0.689 151 G HN 0.542 nan 8.290 nan 0.000 0.522 152 D N -2.561 117.761 120.400 -0.130 0.000 2.620 152 D HA 0.252 4.891 4.640 -0.002 0.000 0.260 152 D C 0.627 177.035 176.300 0.179 0.000 1.367 152 D CA -0.748 53.274 54.000 0.037 0.000 0.805 152 D CB -0.820 39.994 40.800 0.023 0.000 1.096 152 D HN 0.720 nan 8.370 nan 0.000 0.488 153 W N 0.567 121.794 121.300 -0.121 0.000 3.038 153 W HA -0.208 4.450 4.660 -0.002 0.000 0.317 153 W C -0.125 176.390 176.519 -0.006 0.000 1.226 153 W CA 0.753 58.019 57.345 -0.131 0.000 0.612 153 W CB -2.528 26.786 29.460 -0.243 0.000 2.296 153 W HN 0.302 nan 8.180 nan 0.000 1.251 154 T N -3.146 111.437 114.554 0.048 0.000 2.883 154 T HA 0.847 5.196 4.350 -0.002 0.000 0.301 154 T C -0.703 173.768 174.700 -0.382 0.000 1.158 154 T CA -0.896 61.222 62.100 0.031 0.000 1.007 154 T CB 2.495 71.377 68.868 0.022 0.000 1.186 154 T HN -0.042 nan 8.240 nan 0.000 0.499 155 F N 0.479 120.167 119.950 -0.437 0.000 2.631 155 F HA 0.748 5.273 4.527 -0.003 0.000 0.328 155 F C 0.018 175.302 175.800 -0.859 0.000 1.067 155 F CA -0.730 56.825 58.000 -0.742 0.000 0.969 155 F CB 2.439 40.684 39.000 -1.257 0.000 1.332 155 F HN 0.939 nan 8.300 nan 0.000 0.490 156 Q N -0.456 119.173 119.800 -0.286 0.000 2.534 156 Q HA 0.769 5.107 4.340 -0.002 0.000 0.290 156 Q C -1.638 174.500 176.000 0.231 0.000 0.991 156 Q CA -1.030 54.814 55.803 0.069 0.000 0.783 156 Q CB 2.732 31.510 28.738 0.067 0.000 1.470 156 Q HN 0.631 nan 8.270 nan 0.000 0.406 157 T N 0.359 115.105 114.554 0.320 0.000 2.957 157 T HA 0.572 4.921 4.350 -0.002 0.000 0.336 157 T C -2.173 172.619 174.700 0.154 0.000 1.462 157 T CA -0.495 61.740 62.100 0.226 0.000 1.073 157 T CB 1.356 70.382 68.868 0.264 0.000 1.319 157 T HN 0.502 nan 8.240 nan 0.000 0.485 158 L N 3.373 124.660 121.223 0.105 0.000 2.381 158 L HA 0.765 5.103 4.340 -0.002 0.000 0.274 158 L C -0.719 176.191 176.870 0.067 0.000 0.988 158 L CA -0.733 54.153 54.840 0.076 0.000 0.824 158 L CB 2.227 44.328 42.059 0.070 0.000 1.263 158 L HN 0.458 nan 8.230 nan 0.000 0.410 159 V N 4.031 123.991 119.914 0.078 0.000 2.376 159 V HA 0.496 4.615 4.120 -0.002 0.000 0.287 159 V C 0.027 176.295 176.094 0.290 0.000 1.015 159 V CA -0.467 61.918 62.300 0.142 0.000 0.834 159 V CB 1.476 33.362 31.823 0.105 0.000 1.001 159 V HN 0.706 nan 8.190 nan 0.000 0.428 160 M N 5.166 124.852 119.600 0.144 0.000 2.367 160 M HA 0.585 5.063 4.480 -0.002 0.000 0.339 160 M C -0.908 175.293 176.300 -0.166 0.000 1.177 160 M CA -0.648 54.654 55.300 0.004 0.000 1.068 160 M CB 1.822 34.368 32.600 -0.089 0.000 1.602 160 M HN 0.462 nan 8.290 nan 0.000 0.457 161 L N 2.479 123.371 121.223 -0.551 0.000 2.333 161 L HA 0.400 4.739 4.340 -0.002 0.000 0.280 161 L C -0.813 175.732 176.870 -0.542 0.000 1.004 161 L CA -0.074 54.309 54.840 -0.761 0.000 0.820 161 L CB 1.583 42.692 42.059 -1.585 0.000 1.247 161 L HN 0.608 nan 8.230 nan 0.000 0.416 162 E N 3.522 123.514 120.200 -0.346 0.000 2.180 162 E HA 0.399 4.747 4.350 -0.002 0.000 0.283 162 E C -0.422 176.036 176.600 -0.236 0.000 1.061 162 E CA -0.097 56.155 56.400 -0.246 0.000 0.861 162 E CB 0.631 30.233 29.700 -0.164 0.000 1.056 162 E HN 0.732 nan 8.360 nan 0.000 0.407 163 T N -1.517 112.895 114.554 -0.237 0.000 2.831 163 T HA 0.621 4.970 4.350 -0.002 0.000 0.287 163 T C -0.371 174.299 174.700 -0.050 0.000 1.070 163 T CA -0.818 61.177 62.100 -0.174 0.000 1.010 163 T CB 1.495 70.118 68.868 -0.407 0.000 1.264 163 T HN 0.102 nan 8.240 nan 0.000 0.532 164 V N 1.826 121.757 119.914 0.029 0.000 2.763 164 V HA 0.355 4.473 4.120 -0.002 0.000 0.257 164 V C -2.844 173.327 176.094 0.128 0.000 0.906 164 V CA -1.392 60.951 62.300 0.071 0.000 0.894 164 V CB 0.826 32.683 31.823 0.057 0.000 1.052 164 V HN 0.817 nan 8.190 nan 0.000 0.491 165 P HA 0.325 nan 4.420 nan 0.000 0.267 165 P C 0.131 177.554 177.300 0.205 0.000 1.205 165 P CA 0.010 63.290 63.100 0.299 0.000 0.765 165 P CB 0.543 32.491 31.700 0.412 0.000 0.828 166 R N 2.006 122.610 120.500 0.173 0.000 2.662 166 R HA 0.120 4.459 4.340 -0.002 0.000 0.396 166 R C 0.698 177.040 176.300 0.070 0.000 1.096 166 R CA 0.317 56.477 56.100 0.100 0.000 1.081 166 R CB -0.144 30.196 30.300 0.068 0.000 1.382 166 R HN 0.657 nan 8.270 nan 0.000 0.580 167 S N -1.822 113.928 115.700 0.084 0.000 2.754 167 S HA -0.261 4.207 4.470 -0.002 0.000 0.270 167 S C 1.277 175.874 174.600 -0.005 0.000 1.319 167 S CA 1.377 59.589 58.200 0.020 0.000 1.426 167 S CB -1.547 61.648 63.200 -0.008 0.000 1.804 167 S HN 0.582 nan 8.310 nan 0.000 0.712 168 G N 1.179 109.981 108.800 0.003 0.000 3.327 168 G HA2 0.472 4.431 3.960 -0.002 0.000 0.240 168 G HA3 0.472 4.431 3.960 -0.002 0.000 0.240 168 G C -0.115 174.759 174.900 -0.043 0.000 1.222 168 G CA 0.078 45.169 45.100 -0.016 0.000 0.871 168 G HN 0.774 nan 8.290 nan 0.000 0.525 169 E N -0.626 119.530 120.200 -0.074 0.000 2.290 169 E HA 0.427 4.775 4.350 -0.002 0.000 0.274 169 E C -1.296 175.151 176.600 -0.254 0.000 0.889 169 E CA -0.844 55.431 56.400 -0.209 0.000 0.760 169 E CB 2.921 32.409 29.700 -0.353 0.000 1.206 169 E HN -0.040 nan 8.360 nan 0.000 0.419 170 V N 3.931 123.716 119.914 -0.215 0.000 2.394 170 V HA 0.441 4.559 4.120 -0.002 0.000 0.282 170 V C -1.548 174.489 176.094 -0.095 0.000 1.031 170 V CA -0.397 61.863 62.300 -0.067 0.000 0.881 170 V CB 0.252 32.074 31.823 -0.001 0.000 0.982 170 V HN 0.634 nan 8.190 nan 0.000 0.451 171 Y N 3.808 124.309 120.300 0.336 0.000 2.328 171 Y HA 0.632 5.181 4.550 -0.002 0.000 0.337 171 Y C 0.746 176.950 175.900 0.508 0.000 1.008 171 Y CA -0.474 57.896 58.100 0.451 0.000 1.129 171 Y CB 2.015 40.765 38.460 0.484 0.000 1.185 171 Y HN 0.627 nan 8.280 nan 0.000 0.476 172 T N 2.438 117.371 114.554 0.631 0.000 2.812 172 T HA 0.253 4.602 4.350 -0.002 0.000 0.282 172 T C -1.038 173.813 174.700 0.252 0.000 0.990 172 T CA -0.603 61.732 62.100 0.392 0.000 0.960 172 T CB 0.948 69.949 68.868 0.222 0.000 0.948 172 T HN 0.736 nan 8.240 nan 0.000 0.438 173 c N 4.514 123.018 118.600 -0.161 0.000 2.265 173 c HA 0.521 5.089 4.570 -0.002 0.000 0.332 173 c C 0.171 174.127 174.090 -0.225 0.000 1.248 173 c CA -0.367 55.597 56.329 -0.608 0.000 1.727 173 c CB -0.583 41.434 42.510 -0.820 0.000 2.348 173 c HN 0.934 nan 8.230 nan 0.000 0.519 174 Q N 4.890 124.631 119.800 -0.098 0.000 2.333 174 Q HA 0.625 4.964 4.340 -0.002 0.000 0.265 174 Q C -1.483 174.473 176.000 -0.072 0.000 0.989 174 Q CA -0.375 55.417 55.803 -0.019 0.000 0.842 174 Q CB 1.577 30.404 28.738 0.148 0.000 1.262 174 Q HN 0.699 nan 8.270 nan 0.000 0.451 175 V N 4.158 124.014 119.914 -0.096 0.000 2.417 175 V HA 0.387 4.505 4.120 -0.002 0.000 0.291 175 V C -0.595 175.454 176.094 -0.076 0.000 1.024 175 V CA -0.625 61.603 62.300 -0.119 0.000 0.861 175 V CB 1.712 33.434 31.823 -0.168 0.000 0.985 175 V HN 0.798 nan 8.190 nan 0.000 0.436 176 E N 3.994 124.155 120.200 -0.065 0.000 2.165 176 E HA 0.506 4.855 4.350 -0.002 0.000 0.266 176 E C -1.103 175.492 176.600 -0.009 0.000 0.889 176 E CA -0.507 55.874 56.400 -0.032 0.000 0.756 176 E CB 1.913 31.598 29.700 -0.026 0.000 1.131 176 E HN 0.743 nan 8.360 nan 0.000 0.411 177 H N 3.289 122.290 119.070 -0.116 0.000 2.974 177 H HA 0.181 4.735 4.556 -0.002 0.000 0.366 177 H C -2.295 173.000 175.328 -0.056 0.000 1.155 177 H CA -2.071 53.905 56.048 -0.119 0.000 1.186 177 H CB 2.402 32.059 29.762 -0.175 0.000 1.799 177 H HN 0.207 nan 8.280 nan 0.000 0.541 178 P HA -0.163 nan 4.420 nan 0.000 0.220 178 P C 1.231 178.436 177.300 -0.159 0.000 1.144 178 P CA 1.635 64.540 63.100 -0.325 0.000 0.800 178 P CB 0.117 31.592 31.700 -0.374 0.000 0.772 179 S N -1.655 114.012 115.700 -0.054 0.000 2.607 179 S HA 0.084 4.553 4.470 -0.002 0.000 0.224 179 S C 0.686 175.352 174.600 0.111 0.000 0.969 179 S CA 0.108 58.397 58.200 0.148 0.000 0.927 179 S CB -1.157 62.263 63.200 0.366 0.000 0.772 179 S HN 0.084 nan 8.310 nan 0.000 0.533 180 V N -2.604 117.354 119.914 0.074 0.000 2.789 180 V HA 0.580 4.699 4.120 -0.002 0.000 0.311 180 V C 0.759 176.862 176.094 0.014 0.000 1.073 180 V CA -0.562 61.765 62.300 0.045 0.000 0.921 180 V CB 1.243 33.093 31.823 0.046 0.000 1.009 180 V HN 0.097 nan 8.190 nan 0.000 0.426 181 T N 2.236 116.795 114.554 0.008 0.000 2.857 181 T HA 0.052 4.401 4.350 -0.002 0.000 0.266 181 T C 0.816 175.512 174.700 -0.006 0.000 1.048 181 T CA 1.647 63.747 62.100 -0.001 0.000 1.139 181 T CB -0.222 68.646 68.868 0.000 0.000 0.874 181 T HN 1.102 nan 8.240 nan 0.000 0.455 182 S N 1.525 117.221 115.700 -0.006 0.000 2.536 182 S HA 0.585 5.054 4.470 -0.002 0.000 0.298 182 S C -3.140 171.451 174.600 -0.016 0.000 1.083 182 S CA -1.891 56.300 58.200 -0.014 0.000 0.995 182 S CB 1.828 65.018 63.200 -0.016 0.000 1.058 182 S HN 0.004 nan 8.310 nan 0.000 0.488 183 P HA 0.157 nan 4.420 nan 0.000 0.265 183 P C -0.716 176.561 177.300 -0.038 0.000 1.193 183 P CA -0.239 62.842 63.100 -0.031 0.000 0.765 183 P CB 0.360 32.038 31.700 -0.037 0.000 0.823 184 L N 2.961 124.159 121.223 -0.041 0.000 2.371 184 L HA 0.377 4.716 4.340 -0.002 0.000 0.272 184 L C 1.165 178.001 176.870 -0.056 0.000 1.124 184 L CA 0.075 54.889 54.840 -0.043 0.000 0.816 184 L CB 0.684 42.713 42.059 -0.049 0.000 1.129 184 L HN 0.515 nan 8.230 nan 0.000 0.448 185 T N -0.130 114.397 114.554 -0.045 0.000 2.909 185 T HA 0.740 5.089 4.350 -0.002 0.000 0.299 185 T C -0.760 173.932 174.700 -0.014 0.000 1.073 185 T CA -0.742 61.331 62.100 -0.045 0.000 0.999 185 T CB 2.072 70.908 68.868 -0.054 0.000 1.098 185 T HN 0.196 nan 8.240 nan 0.000 0.477 186 V N 1.996 121.910 119.914 0.001 0.000 2.668 186 V HA 0.484 4.603 4.120 -0.002 0.000 0.304 186 V C -0.492 175.679 176.094 0.129 0.000 1.071 186 V CA -0.836 61.498 62.300 0.058 0.000 0.894 186 V CB 1.815 33.669 31.823 0.052 0.000 1.008 186 V HN 1.017 nan 8.190 nan 0.000 0.425 187 E N 2.659 122.962 120.200 0.171 0.000 2.222 187 E HA 0.547 4.896 4.350 -0.002 0.000 0.272 187 E C -1.504 175.323 176.600 0.378 0.000 0.982 187 E CA -0.619 55.934 56.400 0.254 0.000 0.842 187 E CB 2.661 32.457 29.700 0.161 0.000 1.144 187 E HN 0.646 nan 8.360 nan 0.000 0.397 188 W N 2.422 123.866 121.300 0.241 0.000 3.129 188 W HA 0.395 5.054 4.660 -0.002 0.000 0.333 188 W C -1.376 175.300 176.519 0.261 0.000 1.141 188 W CA -0.589 56.898 57.345 0.237 0.000 1.224 188 W CB 1.287 30.907 29.460 0.267 0.000 1.393 188 W HN 0.295 nan 8.180 nan 0.000 0.499 189 R N 4.193 124.341 120.500 -0.586 0.000 2.628 189 R HA 0.756 5.095 4.340 -0.002 0.000 0.288 189 R C -0.351 175.149 176.300 -1.333 0.000 0.980 189 R CA -0.585 55.156 56.100 -0.599 0.000 0.891 189 R CB 1.919 32.063 30.300 -0.260 0.000 1.188 189 R HN 0.634 nan 8.270 nan 0.000 0.450 190 A N 3.098 125.292 122.820 -1.045 0.000 2.280 190 A HA 0.398 4.716 4.320 -0.002 0.000 0.268 190 A C 0.172 177.570 177.584 -0.311 0.000 1.111 190 A CA -0.402 51.218 52.037 -0.694 0.000 0.814 190 A CB 0.309 19.251 19.000 -0.098 0.000 1.093 190 A HN 0.845 nan 8.150 nan 0.000 0.498 191 R N 0.000 120.414 120.500 -0.144 0.000 2.786 191 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 191 R CA 0.000 56.053 56.100 -0.078 0.000 0.921 191 R CB 0.000 30.290 30.300 -0.017 0.000 0.687 191 R HN 0.000 nan 8.270 nan 0.000 0.535