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 1zxu_1_A DATA FIRST_RESID 24 DATA SEQUENCE GGVVVDPKYC APYPIDXAIV RKXXXXXDGN FVITDVNGNL LFKVKEPVFG DATA SEQUENCE LHDKRVLLDG SGTPVVTLRE XXXXXXDRWQ VFRGGSTDQR DLLYTVKRXX DATA SEQUENCE XXXXXTKLDV FLGHNKDXKR CDFRVKGSWL ERSCVVYAGE SDAIVAQXHR DATA SEQUENCE KXXXXXXXXG KDNFSVTVYP NVDYAFIASL VVILDDVNR 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 24 G HA2 0.000 nan 3.960 nan 0.000 0.244 24 G HA3 0.000 3.605 3.960 -0.591 0.000 0.244 24 G C 0.000 174.970 174.900 0.117 0.000 0.946 24 G CA 0.000 45.128 45.100 0.046 0.000 0.502 25 G N 0.025 108.889 108.800 0.107 0.000 2.887 25 G HA2 0.380 3.985 3.960 -0.591 0.000 0.211 25 G HA3 0.380 3.985 3.960 -0.591 0.000 0.211 25 G C 0.478 175.421 174.900 0.071 0.000 1.152 25 G CA 0.773 45.952 45.100 0.132 0.000 0.769 25 G HN 0.873 nan 8.290 nan 0.000 0.541 26 V N 0.677 120.617 119.914 0.043 0.000 2.407 26 V HA 0.567 4.332 4.120 -0.591 0.000 0.278 26 V C 0.555 176.625 176.094 -0.040 0.000 1.037 26 V CA -0.168 62.141 62.300 0.015 0.000 0.900 26 V CB 1.731 33.572 31.823 0.030 0.000 0.983 26 V HN -0.041 nan 8.190 nan 0.000 0.459 27 V N 5.332 125.191 119.914 -0.093 0.000 3.141 27 V HA 0.096 3.861 4.120 -0.591 0.000 0.225 27 V C 1.453 177.549 176.094 0.004 0.000 1.352 27 V CA 1.278 63.468 62.300 -0.184 0.000 1.316 27 V CB 0.873 32.255 31.823 -0.736 0.000 1.126 27 V HN 0.652 nan 8.190 nan 0.000 0.493 28 V N -0.690 119.260 119.914 0.061 0.000 2.436 28 V HA 0.244 4.009 4.120 -0.591 0.000 0.240 28 V C 0.269 176.457 176.094 0.157 0.000 1.040 28 V CA 1.506 63.884 62.300 0.131 0.000 1.052 28 V CB 0.283 32.163 31.823 0.095 0.000 0.707 28 V HN 0.590 nan 8.190 nan 0.000 0.469 29 D N -1.544 118.975 120.400 0.198 0.000 2.812 29 D HA 0.162 4.447 4.640 -0.591 0.000 0.210 29 D C -2.445 173.906 176.300 0.086 0.000 1.260 29 D CA -0.928 53.163 54.000 0.152 0.000 0.817 29 D CB 2.302 43.219 40.800 0.195 0.000 1.694 29 D HN -0.050 nan 8.370 nan 0.000 0.530 30 P HA -0.159 nan 4.420 nan 0.000 0.223 30 P C 1.051 178.311 177.300 -0.068 0.000 1.144 30 P CA 0.954 64.050 63.100 -0.006 0.000 0.783 30 P CB 0.069 31.765 31.700 -0.007 0.000 0.771 31 K N -0.869 119.425 120.400 -0.177 0.000 2.442 31 K HA -0.128 3.837 4.320 -0.591 0.000 0.198 31 K C 0.739 177.087 176.600 -0.420 0.000 1.042 31 K CA 0.993 57.097 56.287 -0.305 0.000 0.958 31 K CB -0.700 31.560 32.500 -0.400 0.000 0.766 31 K HN 0.104 nan 8.250 nan 0.000 0.474 32 Y N 0.775 120.993 120.300 -0.136 0.000 2.583 32 Y HA 0.210 4.409 4.550 -0.584 0.000 0.294 32 Y C -0.134 175.670 175.900 -0.161 0.000 1.170 32 Y CA -1.057 56.817 58.100 -0.376 0.000 1.265 32 Y CB 0.144 38.303 38.460 -0.502 0.000 1.119 32 Y HN 0.070 nan 8.280 nan 0.000 0.522 33 C N 1.709 121.041 119.300 0.053 0.000 2.301 33 C HA 0.806 4.911 4.460 -0.591 0.000 0.313 33 C C 0.835 175.843 174.990 0.029 0.000 1.121 33 C CA -1.346 57.719 59.018 0.079 0.000 1.507 33 C CB -1.195 26.574 27.740 0.049 0.000 1.975 33 C HN 0.495 nan 8.230 nan 0.000 0.425 34 A N 5.280 128.105 122.820 0.009 0.000 2.302 34 A HA 0.713 4.678 4.320 -0.591 0.000 0.285 34 A C -1.211 176.169 177.584 -0.341 0.000 1.105 34 A CA -1.037 50.842 52.037 -0.263 0.000 0.816 34 A CB 0.495 19.196 19.000 -0.499 0.000 1.067 34 A HN 0.604 nan 8.150 nan 0.000 0.489 35 P HA 0.063 nan 4.420 nan 0.000 0.245 35 P C -0.649 176.596 177.300 -0.092 0.000 1.212 35 P CA 0.934 63.932 63.100 -0.171 0.000 0.774 35 P CB -0.268 31.417 31.700 -0.025 0.000 0.999 36 Y N -2.502 117.835 120.300 0.062 0.000 2.570 36 Y HA 0.795 4.990 4.550 -0.592 0.000 0.345 36 Y C -2.815 173.113 175.900 0.046 0.000 1.014 36 Y CA -4.156 53.974 58.100 0.050 0.000 1.063 36 Y CB -0.689 37.787 38.460 0.026 0.000 1.272 36 Y HN -0.357 nan 8.280 nan 0.000 0.477 37 P HA 0.235 nan 4.420 nan 0.000 0.269 37 P C -0.844 176.530 177.300 0.123 0.000 1.209 37 P CA 0.306 63.459 63.100 0.088 0.000 0.776 37 P CB 0.710 32.436 31.700 0.042 0.000 0.876 38 I N 2.271 122.848 120.570 0.012 0.000 2.498 38 I HA 0.302 4.117 4.170 -0.591 0.000 0.290 38 I C 0.031 176.110 176.117 -0.065 0.000 1.032 38 I CA -0.619 60.674 61.300 -0.011 0.000 1.073 38 I CB 2.090 40.031 38.000 -0.099 0.000 1.251 38 I HN 0.212 nan 8.210 nan 0.000 0.426 42 I N 1.108 121.479 120.570 -0.333 0.000 2.353 42 I HA 0.496 4.311 4.170 -0.591 0.000 0.293 42 I C -0.658 175.372 176.117 -0.145 0.000 0.992 42 I CA -0.814 60.385 61.300 -0.169 0.000 1.268 42 I CB 1.680 39.497 38.000 -0.305 0.000 1.387 42 I HN 0.357 nan 8.210 nan 0.000 0.478 43 V N 7.170 127.083 119.914 -0.003 0.000 2.448 43 V HA 0.499 4.264 4.120 -0.591 0.000 0.295 43 V C -0.072 176.072 176.094 0.083 0.000 1.025 43 V CA -0.690 61.614 62.300 0.007 0.000 0.859 43 V CB 1.791 33.625 31.823 0.017 0.000 0.988 43 V HN 0.697 nan 8.190 nan 0.000 0.431 44 R N 2.829 123.358 120.500 0.049 0.000 2.832 44 R HA 0.625 4.611 4.340 -0.591 0.000 0.271 44 R C -0.475 175.867 176.300 0.070 0.000 0.996 44 R CA -0.974 55.183 56.100 0.094 0.000 0.977 44 R CB 2.368 32.703 30.300 0.057 0.000 1.168 44 R HN 0.605 nan 8.270 nan 0.000 0.482 52 G N 2.221 111.101 108.800 0.132 0.000 2.708 52 G HA2 -0.048 3.557 3.960 -0.591 0.000 0.210 52 G HA3 -0.048 3.557 3.960 -0.591 0.000 0.210 52 G C 0.221 175.149 174.900 0.046 0.000 1.141 52 G CA 0.082 45.261 45.100 0.133 0.000 0.788 52 G HN 0.369 nan 8.290 nan 0.000 0.531 53 N N 0.304 119.059 118.700 0.091 0.000 2.419 53 N HA 0.623 5.008 4.740 -0.591 0.000 0.277 53 N C -0.702 174.905 175.510 0.160 0.000 1.006 53 N CA -0.515 52.535 53.050 0.001 0.000 0.923 53 N CB 1.385 39.887 38.487 0.025 0.000 1.140 53 N HN 0.266 nan 8.380 nan 0.000 0.488 54 F N -1.558 118.425 119.950 0.055 0.000 2.926 54 F HA 0.675 4.833 4.527 -0.615 0.000 0.321 54 F C -1.581 174.257 175.800 0.064 0.000 1.168 54 F CA -1.164 56.870 58.000 0.056 0.000 0.890 54 F CB 0.647 39.686 39.000 0.064 0.000 1.357 54 F HN 0.057 nan 8.300 nan 0.000 0.468 55 V N 1.923 122.052 119.914 0.358 0.000 2.715 55 V HA 0.573 4.338 4.120 -0.591 0.000 0.310 55 V C -0.466 175.816 176.094 0.314 0.000 1.054 55 V CA -0.841 61.597 62.300 0.231 0.000 0.928 55 V CB 2.108 34.011 31.823 0.132 0.000 1.007 55 V HN 0.680 nan 8.190 nan 0.000 0.437 56 I N 3.290 124.017 120.570 0.261 0.000 2.378 56 I HA 0.540 4.355 4.170 -0.591 0.000 0.291 56 I C 0.223 176.403 176.117 0.106 0.000 0.992 56 I CA -0.108 61.335 61.300 0.238 0.000 1.154 56 I CB 2.123 40.341 38.000 0.363 0.000 1.315 56 I HN 0.819 nan 8.210 nan 0.000 0.448 57 T N 0.584 115.159 114.554 0.035 0.000 2.926 57 T HA 0.495 4.490 4.350 -0.591 0.000 0.289 57 T C -0.477 174.188 174.700 -0.058 0.000 1.054 57 T CA -0.975 61.109 62.100 -0.026 0.000 1.015 57 T CB 1.940 70.790 68.868 -0.030 0.000 1.167 57 T HN 0.534 nan 8.240 nan 0.000 0.526 58 D N 0.284 120.632 120.400 -0.086 0.000 2.414 58 D HA 0.102 4.387 4.640 -0.591 0.000 0.259 58 D C 1.943 178.197 176.300 -0.077 0.000 1.269 58 D CA -0.187 53.757 54.000 -0.094 0.000 1.028 58 D CB -0.116 40.619 40.800 -0.109 0.000 1.093 58 D HN 0.535 nan 8.370 nan 0.000 0.545 59 V N -1.733 118.136 119.914 -0.075 0.000 2.568 59 V HA -0.216 3.549 4.120 -0.591 0.000 0.253 59 V C 1.213 177.268 176.094 -0.065 0.000 1.072 59 V CA 1.907 64.164 62.300 -0.071 0.000 1.084 59 V CB -1.359 30.423 31.823 -0.068 0.000 0.676 59 V HN 0.514 nan 8.190 nan 0.000 0.469 60 N N 0.579 119.242 118.700 -0.062 0.000 2.322 60 N HA 0.411 4.796 4.740 -0.591 0.000 0.194 60 N C 1.266 176.747 175.510 -0.049 0.000 1.126 60 N CA 0.584 53.601 53.050 -0.055 0.000 0.845 60 N CB 0.714 39.168 38.487 -0.055 0.000 0.976 60 N HN 0.715 nan 8.380 nan 0.000 0.475 61 G N 0.534 109.304 108.800 -0.051 0.000 2.157 61 G HA2 -0.261 3.344 3.960 -0.591 0.000 0.248 61 G HA3 -0.261 3.344 3.960 -0.591 0.000 0.248 61 G C -0.406 174.472 174.900 -0.037 0.000 0.979 61 G CA -0.517 44.558 45.100 -0.042 0.000 0.650 61 G HN 0.285 nan 8.290 nan 0.000 0.529 62 N N 0.466 119.138 118.700 -0.046 0.000 2.475 62 N HA 0.276 4.661 4.740 -0.591 0.000 0.267 62 N C 0.577 176.054 175.510 -0.055 0.000 1.169 62 N CA -0.189 52.833 53.050 -0.046 0.000 0.947 62 N CB 1.519 39.974 38.487 -0.052 0.000 1.061 62 N HN 0.495 nan 8.380 nan 0.000 0.466 63 L N 3.142 124.339 121.223 -0.043 0.000 2.513 63 L HA 0.005 3.990 4.340 -0.591 0.000 0.272 63 L C 0.878 177.681 176.870 -0.111 0.000 1.187 63 L CA 0.020 54.832 54.840 -0.047 0.000 0.895 63 L CB 0.379 42.426 42.059 -0.020 0.000 1.147 63 L HN 0.540 nan 8.230 nan 0.000 0.483 64 L N 5.062 126.179 121.223 -0.176 0.000 2.347 64 L HA 0.281 4.266 4.340 -0.591 0.000 0.196 64 L C -0.386 176.016 176.870 -0.779 0.000 1.072 64 L CA 0.194 54.764 54.840 -0.450 0.000 0.817 64 L CB 0.081 41.867 42.059 -0.456 0.000 1.029 64 L HN 0.419 nan 8.230 nan 0.000 0.478 65 F N -0.443 119.564 119.950 0.094 0.000 2.591 65 F HA 0.419 4.597 4.527 -0.583 0.000 0.309 65 F C -0.272 175.542 175.800 0.024 0.000 1.098 65 F CA -1.168 56.866 58.000 0.057 0.000 0.937 65 F CB 1.460 40.482 39.000 0.037 0.000 1.250 65 F HN -0.298 nan 8.300 nan 0.000 0.447 66 K N 1.907 122.418 120.400 0.185 0.000 2.201 66 K HA 0.672 4.637 4.320 -0.591 0.000 0.278 66 K C -1.135 175.461 176.600 -0.007 0.000 1.027 66 K CA -0.715 55.614 56.287 0.071 0.000 0.909 66 K CB 2.067 34.594 32.500 0.046 0.000 1.062 66 K HN 0.355 nan 8.250 nan 0.000 0.465 67 V N 4.391 124.203 119.914 -0.170 0.000 2.384 67 V HA 0.332 4.097 4.120 -0.591 0.000 0.287 67 V C -0.352 175.560 176.094 -0.304 0.000 1.020 67 V CA -0.616 61.477 62.300 -0.344 0.000 0.850 67 V CB 1.090 32.405 31.823 -0.847 0.000 0.987 67 V HN 0.810 nan 8.190 nan 0.000 0.436 68 K N 2.812 123.104 120.400 -0.181 0.000 2.536 68 K HA 0.657 4.622 4.320 -0.591 0.000 0.269 68 K C -1.028 175.529 176.600 -0.071 0.000 0.965 68 K CA -0.959 55.261 56.287 -0.111 0.000 0.860 68 K CB 2.461 34.930 32.500 -0.052 0.000 1.423 68 K HN 0.433 nan 8.250 nan 0.000 0.438 69 E N 2.344 122.519 120.200 -0.042 0.000 2.180 69 E HA 0.085 4.080 4.350 -0.591 0.000 0.283 69 E C -1.670 174.916 176.600 -0.024 0.000 1.061 69 E CA -2.157 54.226 56.400 -0.028 0.000 0.861 69 E CB 1.022 30.706 29.700 -0.028 0.000 1.056 69 E HN 0.429 nan 8.360 nan 0.000 0.407 70 P HA -0.056 nan 4.420 nan 0.000 0.225 70 P C 0.102 177.406 177.300 0.006 0.000 1.156 70 P CA 0.627 63.723 63.100 -0.006 0.000 0.787 70 P CB 0.454 32.148 31.700 -0.011 0.000 0.802 71 V N 0.684 120.592 119.914 -0.010 0.000 2.588 71 V HA 0.283 4.048 4.120 -0.591 0.000 0.304 71 V C -0.184 175.913 176.094 0.005 0.000 1.042 71 V CA -1.145 61.163 62.300 0.014 0.000 0.877 71 V CB 1.751 33.571 31.823 -0.005 0.000 0.996 71 V HN -0.091 nan 8.190 nan 0.000 0.425 72 F N 3.795 123.699 119.950 -0.077 0.000 2.572 72 F HA 0.468 4.644 4.527 -0.585 0.000 0.370 72 F C 1.402 177.120 175.800 -0.136 0.000 1.103 72 F CA 1.825 59.773 58.000 -0.088 0.000 1.286 72 F CB 0.868 39.841 39.000 -0.046 0.000 1.105 72 F HN 0.878 nan 8.300 nan 0.000 0.583 73 G N 5.221 113.709 108.800 -0.520 0.000 2.166 73 G HA2 -0.282 3.323 3.960 -0.591 0.000 0.260 73 G HA3 -0.282 3.323 3.960 -0.591 0.000 0.260 73 G C -0.427 174.255 174.900 -0.364 0.000 0.986 73 G CA 0.343 45.235 45.100 -0.347 0.000 0.683 73 G HN 0.653 nan 8.290 nan 0.000 0.527 74 L N -0.449 120.504 121.223 -0.450 0.000 2.362 74 L HA 0.570 4.555 4.340 -0.591 0.000 0.275 74 L C 0.500 177.104 176.870 -0.443 0.000 0.998 74 L CA -1.154 53.498 54.840 -0.313 0.000 0.820 74 L CB 1.738 43.718 42.059 -0.133 0.000 1.270 74 L HN 0.086 nan 8.230 nan 0.000 0.415 75 H N 1.265 120.317 119.070 -0.032 0.000 2.785 75 H HA 0.053 4.252 4.556 -0.594 0.000 0.268 75 H C 0.256 175.583 175.328 -0.001 0.000 1.153 75 H CA 0.051 56.084 56.048 -0.026 0.000 1.111 75 H CB 0.775 30.519 29.762 -0.030 0.000 1.633 75 H HN 0.696 nan 8.280 nan 0.000 0.576 76 D N 0.299 120.740 120.400 0.068 0.000 2.350 76 D HA 0.016 4.301 4.640 -0.591 0.000 0.213 76 D C 0.417 176.756 176.300 0.065 0.000 1.031 76 D CA 0.189 54.221 54.000 0.054 0.000 0.861 76 D CB 0.854 41.665 40.800 0.017 0.000 0.926 76 D HN 0.117 nan 8.370 nan 0.000 0.520 77 K N -0.100 120.331 120.400 0.053 0.000 2.464 77 K HA 0.554 4.519 4.320 -0.591 0.000 0.253 77 K C -1.119 175.504 176.600 0.039 0.000 0.933 77 K CA -0.836 55.480 56.287 0.049 0.000 0.801 77 K CB 2.908 35.414 32.500 0.010 0.000 1.271 77 K HN -0.170 nan 8.250 nan 0.000 0.430 78 R N 1.119 121.642 120.500 0.039 0.000 2.744 78 R HA 0.539 4.524 4.340 -0.591 0.000 0.279 78 R C -1.835 174.453 176.300 -0.019 0.000 0.977 78 R CA -0.705 55.391 56.100 -0.005 0.000 0.906 78 R CB 2.040 32.327 30.300 -0.021 0.000 1.197 78 R HN 0.372 nan 8.270 nan 0.000 0.463 79 V N 4.710 124.597 119.914 -0.044 0.000 2.680 79 V HA 0.590 4.355 4.120 -0.591 0.000 0.309 79 V C -1.386 174.663 176.094 -0.075 0.000 1.052 79 V CA -0.949 61.325 62.300 -0.044 0.000 0.908 79 V CB 1.831 33.642 31.823 -0.020 0.000 1.001 79 V HN 0.662 nan 8.190 nan 0.000 0.431 80 L N 6.865 128.033 121.223 -0.091 0.000 2.265 80 L HA 0.553 4.538 4.340 -0.591 0.000 0.289 80 L C -0.282 176.598 176.870 0.016 0.000 1.033 80 L CA 0.339 55.118 54.840 -0.103 0.000 0.814 80 L CB 1.299 43.157 42.059 -0.334 0.000 1.203 80 L HN 0.503 nan 8.230 nan 0.000 0.423 81 L N 2.594 123.883 121.223 0.111 0.000 2.325 81 L HA 0.510 4.496 4.340 -0.591 0.000 0.278 81 L C -0.040 176.990 176.870 0.267 0.000 1.023 81 L CA -1.127 53.803 54.840 0.150 0.000 0.811 81 L CB 1.550 43.663 42.059 0.090 0.000 1.249 81 L HN 0.572 nan 8.230 nan 0.000 0.431 82 D N 1.207 121.754 120.400 0.244 0.000 2.414 82 D HA 0.075 4.360 4.640 -0.591 0.000 0.259 82 D C 1.288 177.648 176.300 0.100 0.000 1.269 82 D CA -0.173 53.948 54.000 0.202 0.000 1.028 82 D CB 0.597 41.529 40.800 0.220 0.000 1.093 82 D HN 0.559 nan 8.370 nan 0.000 0.545 83 G N -1.445 107.386 108.800 0.052 0.000 2.498 83 G HA2 -0.210 3.395 3.960 -0.591 0.000 0.219 83 G HA3 -0.210 3.395 3.960 -0.591 0.000 0.219 83 G C 1.276 176.200 174.900 0.039 0.000 1.119 83 G CA 1.109 46.228 45.100 0.032 0.000 0.766 83 G HN 0.576 nan 8.290 nan 0.000 0.552 84 S N -1.054 114.677 115.700 0.051 0.000 2.558 84 S HA 0.380 4.495 4.470 -0.591 0.000 0.217 84 S C 1.783 176.411 174.600 0.047 0.000 0.975 84 S CA 0.933 59.160 58.200 0.045 0.000 0.912 84 S CB 0.072 63.300 63.200 0.046 0.000 0.776 84 S HN 1.466 nan 8.310 nan 0.000 0.526 85 G N 0.480 109.314 108.800 0.058 0.000 2.157 85 G HA2 -0.210 3.396 3.960 -0.591 0.000 0.239 85 G HA3 -0.210 3.396 3.960 -0.591 0.000 0.239 85 G C 0.068 175.003 174.900 0.060 0.000 0.982 85 G CA 0.109 45.242 45.100 0.054 0.000 0.650 85 G HN 0.611 nan 8.290 nan 0.000 0.527 86 T N 2.812 117.411 114.554 0.075 0.000 2.817 86 T HA 0.504 4.499 4.350 -0.591 0.000 0.293 86 T C -2.226 172.530 174.700 0.092 0.000 0.964 86 T CA -0.779 61.367 62.100 0.077 0.000 1.085 86 T CB 1.815 70.734 68.868 0.084 0.000 0.921 86 T HN 0.052 nan 8.240 nan 0.000 0.502 87 P HA 0.114 nan 4.420 nan 0.000 0.267 87 P C 0.319 177.667 177.300 0.080 0.000 1.205 87 P CA -0.061 63.076 63.100 0.061 0.000 0.765 87 P CB 0.655 32.377 31.700 0.038 0.000 0.828 88 V N 3.696 123.650 119.914 0.067 0.000 2.627 88 V HA 0.046 3.811 4.120 -0.591 0.000 0.239 88 V C 0.952 177.045 176.094 -0.003 0.000 1.077 88 V CA 1.043 63.380 62.300 0.061 0.000 1.103 88 V CB 0.103 31.939 31.823 0.021 0.000 0.802 88 V HN 0.458 nan 8.190 nan 0.000 0.482 89 V N -3.111 116.766 119.914 -0.062 0.000 3.078 89 V HA 0.737 4.502 4.120 -0.591 0.000 0.311 89 V C -0.800 175.281 176.094 -0.022 0.000 1.138 89 V CA -0.348 61.925 62.300 -0.044 0.000 1.007 89 V CB 1.773 33.538 31.823 -0.097 0.000 1.045 89 V HN 0.127 nan 8.190 nan 0.000 0.432 90 T N 3.672 118.251 114.554 0.041 0.000 2.807 90 T HA 0.765 4.760 4.350 -0.591 0.000 0.279 90 T C -0.774 174.008 174.700 0.137 0.000 0.993 90 T CA -0.207 61.938 62.100 0.075 0.000 0.970 90 T CB 1.185 70.102 68.868 0.082 0.000 0.950 90 T HN 0.603 nan 8.240 nan 0.000 0.441 91 L N 3.154 124.432 121.223 0.093 0.000 2.307 91 L HA 0.635 4.620 4.340 -0.591 0.000 0.284 91 L C 0.331 177.323 176.870 0.204 0.000 1.023 91 L CA -0.397 54.523 54.840 0.134 0.000 0.810 91 L CB 1.291 43.398 42.059 0.081 0.000 1.231 91 L HN 0.409 nan 8.230 nan 0.000 0.423 92 R N 2.326 122.990 120.500 0.273 0.000 2.513 92 R HA 0.474 4.460 4.340 -0.591 0.000 0.301 92 R C -0.725 175.675 176.300 0.167 0.000 0.968 92 R CA -0.508 55.721 56.100 0.215 0.000 0.872 92 R CB 1.479 31.918 30.300 0.231 0.000 1.177 92 R HN 0.705 nan 8.270 nan 0.000 0.444 101 R N 0.257 120.295 120.500 -0.771 0.000 2.515 101 R HA 0.501 4.486 4.340 -0.591 0.000 0.278 101 R C -1.780 174.227 176.300 -0.488 0.000 1.107 101 R CA -0.452 55.440 56.100 -0.347 0.000 0.945 101 R CB 1.465 31.651 30.300 -0.190 0.000 1.219 101 R HN -0.019 nan 8.270 nan 0.000 0.434 102 W N 3.477 124.795 121.300 0.030 0.000 2.819 102 W HA 0.412 5.000 4.660 -0.120 0.000 0.337 102 W C -0.426 176.080 176.519 -0.021 0.000 1.077 102 W CA -0.781 56.573 57.345 0.014 0.000 1.226 102 W CB 2.342 31.808 29.460 0.010 0.000 1.419 102 W HN 0.391 nan 8.180 nan 0.000 0.502 103 Q N 1.173 121.055 119.800 0.138 0.000 2.301 103 Q HA 0.626 4.611 4.340 -0.591 0.000 0.267 103 Q C -0.963 174.849 176.000 -0.314 0.000 1.035 103 Q CA -0.913 54.798 55.803 -0.152 0.000 0.856 103 Q CB 3.238 31.809 28.738 -0.279 0.000 1.337 103 Q HN 0.146 nan 8.270 nan 0.000 0.450 104 V N 2.502 121.995 119.914 -0.703 0.000 2.588 104 V HA 0.522 4.287 4.120 -0.591 0.000 0.304 104 V C -1.160 174.421 176.094 -0.854 0.000 1.042 104 V CA -0.619 61.291 62.300 -0.650 0.000 0.877 104 V CB 1.105 32.350 31.823 -0.962 0.000 0.996 104 V HN 0.577 nan 8.190 nan 0.000 0.425 105 F N 2.180 122.005 119.950 -0.208 0.000 2.538 105 F HA 0.626 4.796 4.527 -0.594 0.000 0.325 105 F C 0.778 176.521 175.800 -0.096 0.000 1.066 105 F CA -1.035 56.889 58.000 -0.126 0.000 0.946 105 F CB 1.511 40.467 39.000 -0.073 0.000 1.199 105 F HN 0.291 nan 8.300 nan 0.000 0.473 106 R N 1.450 122.028 120.500 0.130 0.000 2.538 106 R HA 0.360 4.345 4.340 -0.591 0.000 0.282 106 R C 0.861 177.217 176.300 0.094 0.000 1.009 106 R CA 0.774 56.929 56.100 0.092 0.000 1.063 106 R CB -0.326 30.029 30.300 0.091 0.000 0.945 106 R HN 0.954 nan 8.270 nan 0.000 0.414 107 G N 2.225 111.066 108.800 0.069 0.000 2.574 107 G HA2 -0.350 3.256 3.960 -0.591 0.000 0.286 107 G HA3 -0.350 3.256 3.960 -0.591 0.000 0.286 107 G C 0.565 175.490 174.900 0.042 0.000 1.212 107 G CA -0.102 45.032 45.100 0.057 0.000 0.979 107 G HN 0.791 nan 8.290 nan 0.000 0.557 108 G N 0.051 108.867 108.800 0.026 0.000 3.518 108 G HA2 0.488 4.093 3.960 -0.591 0.000 0.273 108 G HA3 0.488 4.093 3.960 -0.591 0.000 0.273 108 G C 0.434 175.317 174.900 -0.030 0.000 1.199 108 G CA 1.567 46.668 45.100 0.002 0.000 0.899 108 G HN 1.162 nan 8.290 nan 0.000 0.533 109 S N -0.485 115.197 115.700 -0.029 0.000 2.651 109 S HA 0.548 4.664 4.470 -0.591 0.000 0.291 109 S C 1.117 175.517 174.600 -0.333 0.000 1.141 109 S CA 0.104 58.238 58.200 -0.111 0.000 1.027 109 S CB 1.366 64.544 63.200 -0.036 0.000 1.043 109 S HN 0.293 nan 8.310 nan 0.000 0.530 110 T N -0.259 113.963 114.554 -0.553 0.000 3.288 110 T HA 0.320 4.315 4.350 -0.591 0.000 0.293 110 T C -0.715 173.406 174.700 -0.965 0.000 1.008 110 T CA -0.603 60.736 62.100 -1.270 0.000 0.929 110 T CB -0.243 68.153 68.868 -0.786 0.000 1.152 110 T HN 0.417 nan 8.240 nan 0.000 0.517 111 D N 2.322 122.457 120.400 -0.442 0.000 2.350 111 D HA 0.179 4.464 4.640 -0.591 0.000 0.249 111 D C 1.218 177.561 176.300 0.071 0.000 1.119 111 D CA -0.352 53.562 54.000 -0.145 0.000 0.886 111 D CB 1.151 41.919 40.800 -0.053 0.000 1.195 111 D HN 0.016 nan 8.370 nan 0.000 0.437 112 Q N 1.624 121.499 119.800 0.125 0.000 2.181 112 Q HA -0.182 3.803 4.340 -0.591 0.000 0.205 112 Q C 1.929 178.038 176.000 0.183 0.000 0.980 112 Q CA 1.068 57.008 55.803 0.230 0.000 0.862 112 Q CB -0.103 28.713 28.738 0.130 0.000 0.905 112 Q HN 0.583 nan 8.270 nan 0.000 0.429 113 R N 0.187 120.758 120.500 0.119 0.000 2.193 113 R HA -0.079 3.906 4.340 -0.591 0.000 0.229 113 R C 0.405 176.776 176.300 0.118 0.000 1.110 113 R CA 1.411 57.568 56.100 0.095 0.000 0.988 113 R CB -0.024 30.313 30.300 0.062 0.000 0.871 113 R HN -0.001 nan 8.270 nan 0.000 0.458 114 D N 0.989 121.499 120.400 0.182 0.000 2.342 114 D HA 0.050 4.335 4.640 -0.591 0.000 0.221 114 D C -0.130 176.302 176.300 0.220 0.000 1.101 114 D CA -0.200 53.920 54.000 0.200 0.000 0.837 114 D CB 0.179 41.099 40.800 0.200 0.000 0.938 114 D HN 0.106 nan 8.370 nan 0.000 0.508 115 L N 1.191 122.505 121.223 0.152 0.000 2.462 115 L HA 0.031 4.016 4.340 -0.591 0.000 0.272 115 L C 0.847 177.631 176.870 -0.144 0.000 1.166 115 L CA 0.331 55.063 54.840 -0.180 0.000 0.880 115 L CB 0.449 42.424 42.059 -0.141 0.000 1.142 115 L HN -0.082 nan 8.230 nan 0.000 0.473 116 L N 5.632 126.691 121.223 -0.275 0.000 2.269 116 L HA 0.216 4.201 4.340 -0.591 0.000 0.200 116 L C -0.501 176.397 176.870 0.047 0.000 1.069 116 L CA 0.049 54.830 54.840 -0.098 0.000 0.804 116 L CB -0.057 41.933 42.059 -0.114 0.000 0.987 116 L HN 0.762 nan 8.230 nan 0.000 0.468 117 Y N -4.163 116.063 120.300 -0.125 0.000 2.702 117 Y HA 0.531 4.716 4.550 -0.608 0.000 0.336 117 Y C -0.911 174.970 175.900 -0.032 0.000 1.203 117 Y CA -1.385 56.688 58.100 -0.044 0.000 1.072 117 Y CB 0.720 39.192 38.460 0.020 0.000 1.327 117 Y HN -0.389 nan 8.280 nan 0.000 0.456 118 T N 1.837 116.548 114.554 0.261 0.000 2.856 118 T HA 0.685 4.680 4.350 -0.591 0.000 0.283 118 T C -1.198 173.750 174.700 0.413 0.000 1.008 118 T CA -0.760 61.479 62.100 0.232 0.000 0.997 118 T CB 1.851 70.817 68.868 0.164 0.000 0.992 118 T HN 0.579 nan 8.240 nan 0.000 0.454 119 V N 3.440 123.596 119.914 0.403 0.000 2.487 119 V HA 0.507 4.273 4.120 -0.591 0.000 0.298 119 V C -0.332 176.060 176.094 0.497 0.000 1.028 119 V CA -0.896 61.658 62.300 0.424 0.000 0.860 119 V CB 1.802 33.819 31.823 0.323 0.000 0.991 119 V HN 0.732 nan 8.190 nan 0.000 0.427 120 K N 3.403 124.067 120.400 0.439 0.000 2.259 120 K HA 0.630 4.595 4.320 -0.591 0.000 0.252 120 K C -0.290 176.518 176.600 0.347 0.000 0.936 120 K CA -0.857 55.653 56.287 0.371 0.000 0.810 120 K CB 2.888 35.587 32.500 0.330 0.000 1.143 120 K HN 0.565 nan 8.250 nan 0.000 0.427 130 K N 0.571 121.002 120.400 0.052 0.000 2.190 130 K HA 0.557 4.522 4.320 -0.591 0.000 0.202 130 K C -0.064 176.571 176.600 0.058 0.000 1.045 130 K CA 0.248 56.564 56.287 0.049 0.000 0.976 130 K CB 0.399 32.920 32.500 0.035 0.000 0.849 130 K HN 0.453 nan 8.250 nan 0.000 0.468 131 L N 1.652 122.906 121.223 0.051 0.000 2.431 131 L HA 0.401 4.386 4.340 -0.591 0.000 0.266 131 L C -1.570 175.340 176.870 0.065 0.000 0.978 131 L CA -1.157 53.721 54.840 0.063 0.000 0.822 131 L CB 2.159 44.211 42.059 -0.011 0.000 1.310 131 L HN 0.020 nan 8.230 nan 0.000 0.409 132 D N 1.899 122.357 120.400 0.096 0.000 2.256 132 D HA 0.529 4.814 4.640 -0.591 0.000 0.246 132 D C -0.774 175.493 176.300 -0.056 0.000 1.042 132 D CA -0.214 53.775 54.000 -0.020 0.000 0.841 132 D CB 3.088 43.896 40.800 0.014 0.000 1.223 132 D HN 0.010 nan 8.370 nan 0.000 0.470 133 V N 2.535 122.325 119.914 -0.207 0.000 2.459 133 V HA 0.476 4.241 4.120 -0.591 0.000 0.295 133 V C -0.634 175.238 176.094 -0.370 0.000 1.029 133 V CA -0.732 61.535 62.300 -0.054 0.000 0.874 133 V CB 1.063 32.992 31.823 0.177 0.000 0.985 133 V HN 0.341 nan 8.190 nan 0.000 0.438 134 F N 4.224 124.266 119.950 0.153 0.000 2.460 134 F HA 0.572 4.737 4.527 -0.602 0.000 0.341 134 F C 0.206 176.032 175.800 0.042 0.000 1.130 134 F CA -0.648 57.389 58.000 0.063 0.000 0.962 134 F CB 1.312 40.334 39.000 0.036 0.000 1.171 134 F HN 0.224 nan 8.300 nan 0.000 0.436 135 L N 2.360 123.615 121.223 0.052 0.000 2.482 135 L HA 0.171 4.156 4.340 -0.591 0.000 0.273 135 L C 1.782 178.574 176.870 -0.130 0.000 1.228 135 L CA 0.231 55.032 54.840 -0.066 0.000 0.827 135 L CB 0.385 42.267 42.059 -0.295 0.000 1.099 135 L HN 0.936 nan 8.230 nan 0.000 0.494 136 G N 0.085 108.853 108.800 -0.055 0.000 2.475 136 G HA2 -0.263 3.342 3.960 -0.591 0.000 0.220 136 G HA3 -0.263 3.342 3.960 -0.591 0.000 0.220 136 G C 1.219 176.108 174.900 -0.017 0.000 1.125 136 G CA 0.975 46.062 45.100 -0.021 0.000 0.755 136 G HN 0.962 nan 8.290 nan 0.000 0.565 137 H N -1.014 118.094 119.070 0.064 0.000 2.539 137 H HA 0.124 4.328 4.556 -0.588 0.000 0.267 137 H C 0.358 175.719 175.328 0.055 0.000 0.982 137 H CA 0.169 56.246 56.048 0.049 0.000 1.146 137 H CB 0.021 29.805 29.762 0.038 0.000 1.382 137 H HN 0.201 nan 8.280 nan 0.000 0.577 138 N N 2.781 121.381 118.700 -0.167 0.000 2.482 138 N HA -0.022 4.363 4.740 -0.591 0.000 0.242 138 N C 0.860 176.393 175.510 0.037 0.000 1.100 138 N CA -0.268 52.778 53.050 -0.006 0.000 0.946 138 N CB 0.771 39.254 38.487 -0.007 0.000 1.227 138 N HN 0.573 nan 8.380 nan 0.000 0.508 139 K N 0.598 121.029 120.400 0.051 0.000 2.486 139 K HA 0.092 4.058 4.320 -0.591 0.000 0.194 139 K C -0.348 176.246 176.600 -0.011 0.000 1.033 139 K CA 0.312 56.609 56.287 0.016 0.000 1.004 139 K CB 0.429 32.946 32.500 0.027 0.000 0.798 139 K HN 0.294 nan 8.250 nan 0.000 0.495 143 R N 1.845 122.466 120.500 0.202 0.000 2.347 143 R HA 0.150 4.135 4.340 -0.591 0.000 0.304 143 R C 0.261 176.633 176.300 0.120 0.000 1.072 143 R CA 0.006 56.180 56.100 0.123 0.000 0.980 143 R CB 0.084 30.413 30.300 0.048 0.000 0.986 143 R HN 0.449 nan 8.270 nan 0.000 0.448 144 C N 2.492 121.727 119.300 -0.108 0.000 2.595 144 C HA 0.321 4.426 4.460 -0.591 0.000 0.384 144 C C 1.250 176.033 174.990 -0.346 0.000 1.289 144 C CA -0.864 57.799 59.018 -0.592 0.000 2.372 144 C CB 0.705 27.947 27.740 -0.830 0.000 2.593 144 C HN 0.786 nan 8.230 nan 0.000 0.639 145 D N -0.239 119.936 120.400 -0.374 0.000 2.271 145 D HA 0.167 4.452 4.640 -0.591 0.000 0.206 145 D C -0.037 175.832 176.300 -0.719 0.000 0.967 145 D CA 1.416 55.161 54.000 -0.426 0.000 0.867 145 D CB 0.153 40.769 40.800 -0.307 0.000 0.960 145 D HN 0.621 nan 8.370 nan 0.000 0.509 146 F N -0.154 119.710 119.950 -0.144 0.000 2.626 146 F HA 0.409 4.581 4.527 -0.591 0.000 0.311 146 F C -0.049 175.719 175.800 -0.053 0.000 1.088 146 F CA -1.257 56.728 58.000 -0.024 0.000 0.949 146 F CB 1.742 40.809 39.000 0.113 0.000 1.322 146 F HN -0.376 nan 8.300 nan 0.000 0.461 147 R N 0.205 120.842 120.500 0.229 0.000 2.771 147 R HA 0.907 4.892 4.340 -0.591 0.000 0.274 147 R C -2.288 174.134 176.300 0.204 0.000 0.987 147 R CA -1.041 55.147 56.100 0.146 0.000 0.908 147 R CB 1.944 32.292 30.300 0.080 0.000 1.213 147 R HN 0.383 nan 8.270 nan 0.000 0.468 148 V N 2.091 122.078 119.914 0.122 0.000 2.448 148 V HA 0.453 4.218 4.120 -0.591 0.000 0.295 148 V C -0.223 175.944 176.094 0.122 0.000 1.025 148 V CA -0.743 61.617 62.300 0.100 0.000 0.859 148 V CB 1.490 33.312 31.823 -0.002 0.000 0.988 148 V HN 0.710 nan 8.190 nan 0.000 0.431 149 K N 2.182 122.691 120.400 0.182 0.000 2.331 149 K HA 0.894 4.859 4.320 -0.591 0.000 0.238 149 K C 0.302 176.964 176.600 0.103 0.000 1.058 149 K CA -0.206 56.172 56.287 0.153 0.000 0.871 149 K CB 2.124 34.764 32.500 0.232 0.000 1.292 149 K HN 1.086 nan 8.250 nan 0.000 0.470 150 G N 0.444 109.289 108.800 0.075 0.000 2.660 150 G HA2 -0.187 3.418 3.960 -0.591 0.000 0.247 150 G HA3 -0.187 3.418 3.960 -0.591 0.000 0.247 150 G C -1.060 173.858 174.900 0.030 0.000 1.328 150 G CA -0.319 44.806 45.100 0.041 0.000 0.884 150 G HN 0.517 nan 8.290 nan 0.000 0.531 151 S N -0.667 115.038 115.700 0.009 0.000 2.519 151 S HA 0.493 4.608 4.470 -0.591 0.000 0.309 151 S C 0.862 175.471 174.600 0.014 0.000 1.100 151 S CA 0.512 58.728 58.200 0.026 0.000 1.059 151 S CB 0.833 64.041 63.200 0.013 0.000 1.008 151 S HN 1.238 nan 8.310 nan 0.000 0.478 152 W N 5.425 126.642 121.300 -0.137 0.000 2.335 152 W HA -0.147 4.243 4.660 -0.450 0.000 0.311 152 W C 0.810 177.223 176.519 -0.176 0.000 1.213 152 W CA 1.319 58.544 57.345 -0.201 0.000 1.274 152 W CB -0.307 29.048 29.460 -0.175 0.000 1.148 152 W HN 0.765 nan 8.180 nan 0.000 0.498 153 L N 0.450 121.684 121.223 0.018 0.000 2.201 153 L HA -0.156 3.829 4.340 -0.591 0.000 0.212 153 L C 2.161 178.951 176.870 -0.134 0.000 1.105 153 L CA 1.288 56.083 54.840 -0.074 0.000 0.775 153 L CB -0.699 41.386 42.059 0.043 0.000 0.913 153 L HN -0.060 nan 8.230 nan 0.000 0.440 154 E N -0.235 119.899 120.200 -0.110 0.000 2.478 154 E HA -0.018 3.977 4.350 -0.591 0.000 0.194 154 E C -0.079 176.427 176.600 -0.156 0.000 1.045 154 E CA -0.229 56.109 56.400 -0.103 0.000 0.868 154 E CB 0.345 30.012 29.700 -0.055 0.000 0.885 154 E HN 0.163 nan 8.360 nan 0.000 0.505 155 R N -0.261 120.071 120.500 -0.279 0.000 3.531 155 R HA -0.131 3.854 4.340 -0.591 0.000 0.280 155 R C 0.383 176.544 176.300 -0.232 0.000 1.130 155 R CA 1.063 56.949 56.100 -0.357 0.000 0.757 155 R CB -3.420 26.728 30.300 -0.253 0.000 1.218 155 R HN 0.326 nan 8.270 nan 0.000 0.454 156 S N -3.219 112.372 115.700 -0.181 0.000 2.730 156 S HA 0.168 4.283 4.470 -0.591 0.000 0.244 156 S C 0.819 175.359 174.600 -0.101 0.000 1.022 156 S CA -0.359 57.771 58.200 -0.116 0.000 1.014 156 S CB 0.245 63.410 63.200 -0.059 0.000 0.963 156 S HN 0.336 nan 8.310 nan 0.000 0.540 157 C N 2.295 121.520 119.300 -0.125 0.000 2.611 157 C HA 0.460 4.565 4.460 -0.591 0.000 0.416 157 C C 0.552 175.475 174.990 -0.112 0.000 1.366 157 C CA -0.196 58.773 59.018 -0.081 0.000 1.761 157 C CB -0.687 27.011 27.740 -0.069 0.000 2.619 157 C HN 0.489 nan 8.230 nan 0.000 0.606 158 V N 4.479 124.340 119.914 -0.089 0.000 2.638 158 V HA 0.466 4.231 4.120 -0.591 0.000 0.306 158 V C -0.288 175.658 176.094 -0.246 0.000 1.052 158 V CA -0.486 61.685 62.300 -0.214 0.000 0.885 158 V CB 1.867 33.522 31.823 -0.281 0.000 0.999 158 V HN 0.670 nan 8.190 nan 0.000 0.424 159 V N 4.811 124.554 119.914 -0.284 0.000 2.435 159 V HA 0.532 4.297 4.120 -0.591 0.000 0.290 159 V C -0.990 174.960 176.094 -0.240 0.000 1.030 159 V CA -0.645 61.563 62.300 -0.153 0.000 0.881 159 V CB 1.293 33.050 31.823 -0.109 0.000 0.983 159 V HN 0.749 nan 8.190 nan 0.000 0.445 160 Y N 1.823 122.201 120.300 0.130 0.000 2.468 160 Y HA 0.717 4.910 4.550 -0.596 0.000 0.342 160 Y C 0.542 176.561 175.900 0.197 0.000 1.021 160 Y CA -0.801 57.375 58.100 0.127 0.000 1.079 160 Y CB 1.744 40.234 38.460 0.051 0.000 1.226 160 Y HN 0.711 nan 8.280 nan 0.000 0.460 161 A N 1.113 124.100 122.820 0.279 0.000 2.401 161 A HA 0.449 4.414 4.320 -0.591 0.000 0.259 161 A C 1.354 178.876 177.584 -0.103 0.000 1.103 161 A CA 0.260 52.283 52.037 -0.022 0.000 0.789 161 A CB -0.025 18.958 19.000 -0.029 0.000 1.035 161 A HN 1.080 nan 8.150 nan 0.000 0.491 162 G N 1.238 109.859 108.800 -0.299 0.000 2.421 162 G HA2 -0.157 3.448 3.960 -0.591 0.000 0.216 162 G HA3 -0.157 3.448 3.960 -0.591 0.000 0.216 162 G C 1.027 175.843 174.900 -0.141 0.000 1.171 162 G CA 1.092 46.074 45.100 -0.197 0.000 0.775 162 G HN 0.834 nan 8.290 nan 0.000 0.543 163 E N 1.051 121.155 120.200 -0.159 0.000 2.476 163 E HA 0.048 4.044 4.350 -0.591 0.000 0.191 163 E C 1.457 178.016 176.600 -0.068 0.000 1.064 163 E CA 1.086 57.424 56.400 -0.103 0.000 0.866 163 E CB -0.147 29.490 29.700 -0.104 0.000 0.952 163 E HN 0.515 nan 8.360 nan 0.000 0.492 164 S N -1.149 114.517 115.700 -0.057 0.000 2.560 164 S HA 0.093 4.208 4.470 -0.591 0.000 0.281 164 S C 0.296 174.893 174.600 -0.006 0.000 1.075 164 S CA 0.151 58.334 58.200 -0.027 0.000 1.295 164 S CB 0.035 63.224 63.200 -0.018 0.000 1.156 164 S HN 0.016 nan 8.310 nan 0.000 0.627 165 D N 1.847 122.249 120.400 0.002 0.000 2.837 165 D HA -0.136 4.149 4.640 -0.591 0.000 0.230 165 D C 0.239 176.644 176.300 0.175 0.000 1.152 165 D CA 1.016 55.049 54.000 0.054 0.000 0.736 165 D CB -1.297 39.474 40.800 -0.049 0.000 1.084 165 D HN 0.826 nan 8.370 nan 0.000 0.429 166 A N 0.357 123.255 122.820 0.131 0.000 2.401 166 A HA 0.476 4.442 4.320 -0.591 0.000 0.259 166 A C 0.799 178.462 177.584 0.133 0.000 1.103 166 A CA -0.254 51.845 52.037 0.103 0.000 0.789 166 A CB 0.512 19.543 19.000 0.052 0.000 1.035 166 A HN 0.310 nan 8.150 nan 0.000 0.491 167 I N 2.884 123.468 120.570 0.024 0.000 2.533 167 I HA 0.076 3.891 4.170 -0.591 0.000 0.284 167 I C 1.308 177.408 176.117 -0.029 0.000 1.109 167 I CA 0.041 61.255 61.300 -0.143 0.000 1.412 167 I CB 1.249 39.110 38.000 -0.232 0.000 1.396 167 I HN 0.616 nan 8.210 nan 0.000 0.543 168 V N 3.136 123.095 119.914 0.075 0.000 3.621 168 V HA 0.588 4.353 4.120 -0.591 0.000 0.263 168 V C 0.589 176.859 176.094 0.293 0.000 1.272 168 V CA 0.445 62.876 62.300 0.218 0.000 1.080 168 V CB 0.030 32.002 31.823 0.248 0.000 0.816 168 V HN 0.728 nan 8.190 nan 0.000 0.451 169 A N -0.007 122.915 122.820 0.170 0.000 2.604 169 A HA 0.830 4.795 4.320 -0.591 0.000 0.295 169 A C -1.039 176.541 177.584 -0.006 0.000 1.067 169 A CA -0.300 51.776 52.037 0.064 0.000 0.683 169 A CB 2.170 21.139 19.000 -0.052 0.000 1.281 169 A HN 0.470 nan 8.150 nan 0.000 0.407 173 R N 2.437 123.003 120.500 0.110 0.000 2.438 173 R HA 0.316 4.301 4.340 -0.591 0.000 0.287 173 R C -0.458 175.878 176.300 0.060 0.000 1.077 173 R CA -0.486 55.651 56.100 0.062 0.000 1.034 173 R CB 0.447 30.751 30.300 0.007 0.000 0.993 173 R HN 0.440 nan 8.270 nan 0.000 0.459 184 K N 1.314 121.677 120.400 -0.062 0.000 2.211 184 K HA 0.426 4.391 4.320 -0.591 0.000 0.275 184 K C -0.767 175.748 176.600 -0.141 0.000 1.024 184 K CA -0.859 55.363 56.287 -0.109 0.000 0.887 184 K CB 1.544 33.980 32.500 -0.107 0.000 1.084 184 K HN 0.022 nan 8.250 nan 0.000 0.463 185 D N 1.993 122.259 120.400 -0.222 0.000 2.400 185 D HA -0.066 4.220 4.640 -0.591 0.000 0.238 185 D C 0.684 176.828 176.300 -0.260 0.000 1.157 185 D CA 0.081 53.940 54.000 -0.234 0.000 0.889 185 D CB 0.524 41.119 40.800 -0.341 0.000 1.199 185 D HN 0.502 nan 8.370 nan 0.000 0.436 186 N N 1.984 120.627 118.700 -0.095 0.000 2.652 186 N HA 0.057 4.442 4.740 -0.591 0.000 0.259 186 N C -0.829 174.707 175.510 0.042 0.000 1.240 186 N CA -0.327 52.694 53.050 -0.048 0.000 0.951 186 N CB -0.828 37.647 38.487 -0.020 0.000 1.281 186 N HN 0.334 nan 8.380 nan 0.000 0.507 187 F N -2.478 117.383 119.950 -0.148 0.000 2.741 187 F HA 0.722 4.897 4.527 -0.587 0.000 0.313 187 F C -0.952 174.794 175.800 -0.089 0.000 1.153 187 F CA -1.235 56.683 58.000 -0.136 0.000 0.931 187 F CB 0.711 39.566 39.000 -0.242 0.000 1.335 187 F HN -0.000 nan 8.300 nan 0.000 0.460 188 S N 0.460 116.273 115.700 0.188 0.000 2.632 188 S HA 0.889 5.004 4.470 -0.591 0.000 0.289 188 S C -1.762 173.015 174.600 0.295 0.000 1.115 188 S CA -0.804 57.471 58.200 0.126 0.000 0.889 188 S CB 1.778 65.015 63.200 0.062 0.000 1.116 188 S HN 0.859 nan 8.310 nan 0.000 0.486 189 V N 1.861 121.887 119.914 0.187 0.000 2.444 189 V HA 0.452 4.217 4.120 -0.591 0.000 0.294 189 V C -0.158 175.946 176.094 0.016 0.000 1.022 189 V CA -0.521 61.828 62.300 0.083 0.000 0.850 189 V CB 1.585 33.467 31.823 0.099 0.000 0.992 189 V HN 1.047 nan 8.190 nan 0.000 0.426 190 T N 4.920 119.452 114.554 -0.036 0.000 2.761 190 T HA 0.373 4.368 4.350 -0.591 0.000 0.296 190 T C -0.025 174.469 174.700 -0.343 0.000 0.934 190 T CA -0.100 61.897 62.100 -0.171 0.000 1.091 190 T CB 0.988 69.741 68.868 -0.193 0.000 0.896 190 T HN 0.358 nan 8.240 nan 0.000 0.515 191 V N 4.997 124.760 119.914 -0.252 0.000 2.394 191 V HA 0.321 4.086 4.120 -0.591 0.000 0.282 191 V C -0.363 175.603 176.094 -0.214 0.000 1.031 191 V CA -0.928 61.275 62.300 -0.161 0.000 0.881 191 V CB 0.280 32.111 31.823 0.013 0.000 0.982 191 V HN 0.733 nan 8.190 nan 0.000 0.451 192 Y N 5.195 125.532 120.300 0.062 0.000 2.281 192 Y HA 0.318 4.513 4.550 -0.593 0.000 0.337 192 Y C -1.802 174.132 175.900 0.056 0.000 1.304 192 Y CA -2.053 56.083 58.100 0.060 0.000 1.465 192 Y CB 0.135 38.625 38.460 0.050 0.000 1.350 192 Y HN 0.450 nan 8.280 nan 0.000 0.575 193 P HA 0.016 nan 4.420 nan 0.000 0.265 193 P C -0.560 176.800 177.300 0.100 0.000 1.193 193 P CA 0.791 63.956 63.100 0.108 0.000 0.765 193 P CB 0.193 31.957 31.700 0.107 0.000 0.823 194 N N -1.434 117.299 118.700 0.056 0.000 2.828 194 N HA -0.146 4.239 4.740 -0.591 0.000 0.248 194 N C -0.587 174.983 175.510 0.100 0.000 1.044 194 N CA 0.185 53.274 53.050 0.064 0.000 0.851 194 N CB -1.504 37.017 38.487 0.056 0.000 1.136 194 N HN 0.125 nan 8.380 nan 0.000 0.572 195 V N 0.902 120.896 119.914 0.134 0.000 2.567 195 V HA 0.153 3.918 4.120 -0.591 0.000 0.289 195 V C 0.497 176.692 176.094 0.168 0.000 1.049 195 V CA -0.537 61.859 62.300 0.159 0.000 0.969 195 V CB 1.609 33.544 31.823 0.187 0.000 0.995 195 V HN 0.106 nan 8.190 nan 0.000 0.471 196 D N 3.110 123.603 120.400 0.155 0.000 2.346 196 D HA -0.006 4.280 4.640 -0.591 0.000 0.260 196 D C 0.665 177.069 176.300 0.174 0.000 1.252 196 D CA -0.110 53.976 54.000 0.143 0.000 0.895 196 D CB 0.796 41.654 40.800 0.097 0.000 1.097 196 D HN 0.639 nan 8.370 nan 0.000 0.489 197 Y N 3.373 123.784 120.300 0.185 0.000 2.516 197 Y HA 0.217 4.410 4.550 -0.595 0.000 0.291 197 Y C 1.715 177.687 175.900 0.120 0.000 1.131 197 Y CA 0.522 58.710 58.100 0.146 0.000 1.281 197 Y CB -0.426 38.133 38.460 0.165 0.000 1.013 197 Y HN 0.316 nan 8.280 nan 0.000 0.554 198 A N 0.894 123.593 122.820 -0.203 0.000 1.929 198 A HA -0.078 3.887 4.320 -0.591 0.000 0.216 198 A C 2.034 179.476 177.584 -0.238 0.000 1.176 198 A CA 1.208 52.978 52.037 -0.445 0.000 0.628 198 A CB -1.304 17.109 19.000 -0.978 0.000 0.816 198 A HN 0.548 nan 8.150 nan 0.000 0.444 199 F N 1.389 121.194 119.950 -0.242 0.000 2.069 199 F HA -0.193 3.986 4.527 -0.582 0.000 0.298 199 F C 1.906 177.570 175.800 -0.226 0.000 1.113 199 F CA 1.467 59.322 58.000 -0.240 0.000 1.214 199 F CB -0.293 38.496 39.000 -0.352 0.000 0.978 199 F HN 0.151 nan 8.300 nan 0.000 0.474 200 I N 1.031 121.349 120.570 -0.420 0.000 2.286 200 I HA -0.257 3.558 4.170 -0.591 0.000 0.248 200 I C 2.747 178.713 176.117 -0.252 0.000 1.115 200 I CA 1.422 62.454 61.300 -0.447 0.000 1.392 200 I CB -2.291 35.604 38.000 -0.175 0.000 1.065 200 I HN 0.274 nan 8.210 nan 0.000 0.418 201 A N 1.178 123.929 122.820 -0.115 0.000 1.933 201 A HA -0.205 3.760 4.320 -0.591 0.000 0.218 201 A C 2.560 180.045 177.584 -0.164 0.000 1.175 201 A CA 2.244 54.247 52.037 -0.057 0.000 0.628 201 A CB -0.802 18.147 19.000 -0.085 0.000 0.814 201 A HN 0.563 nan 8.150 nan 0.000 0.444 202 S N 0.018 115.569 115.700 -0.249 0.000 2.399 202 S HA -0.083 4.032 4.470 -0.591 0.000 0.231 202 S C 1.875 176.346 174.600 -0.214 0.000 1.022 202 S CA 1.372 59.457 58.200 -0.192 0.000 0.983 202 S CB -0.700 62.462 63.200 -0.065 0.000 0.803 202 S HN 0.466 nan 8.310 nan 0.000 0.480 203 L N 0.978 122.008 121.223 -0.323 0.000 2.056 203 L HA -0.028 3.957 4.340 -0.591 0.000 0.207 203 L C 2.731 179.451 176.870 -0.250 0.000 1.078 203 L CA 0.938 55.570 54.840 -0.346 0.000 0.749 203 L CB -0.775 40.994 42.059 -0.483 0.000 0.901 203 L HN 0.244 nan 8.230 nan 0.000 0.433 204 V N -0.447 119.389 119.914 -0.130 0.000 2.332 204 V HA -0.257 3.508 4.120 -0.591 0.000 0.248 204 V C 2.482 178.568 176.094 -0.013 0.000 1.055 204 V CA 1.535 63.851 62.300 0.027 0.000 1.038 204 V CB -0.311 31.625 31.823 0.189 0.000 0.651 204 V HN 0.203 nan 8.190 nan 0.000 0.450 205 V N -0.135 119.778 119.914 -0.002 0.000 2.295 205 V HA -0.280 3.485 4.120 -0.591 0.000 0.246 205 V C 2.178 178.161 176.094 -0.185 0.000 1.049 205 V CA 2.350 64.668 62.300 0.030 0.000 1.024 205 V CB -0.511 31.302 31.823 -0.018 0.000 0.648 205 V HN 0.444 nan 8.190 nan 0.000 0.447 206 I N -0.535 119.816 120.570 -0.366 0.000 2.226 206 I HA -0.264 3.551 4.170 -0.591 0.000 0.245 206 I C 2.343 178.075 176.117 -0.643 0.000 1.100 206 I CA 1.560 62.447 61.300 -0.687 0.000 1.374 206 I CB -0.332 37.090 38.000 -0.963 0.000 1.057 206 I HN 0.257 nan 8.210 nan 0.000 0.413 207 L N 0.321 121.196 121.223 -0.580 0.000 2.042 207 L HA -0.275 3.711 4.340 -0.591 0.000 0.210 207 L C 2.246 178.422 176.870 -1.155 0.000 1.076 207 L CA 1.841 56.233 54.840 -0.746 0.000 0.749 207 L CB -0.680 41.006 42.059 -0.621 0.000 0.893 207 L HN 0.300 nan 8.230 nan 0.000 0.432 208 D N -0.162 119.591 120.400 -1.078 0.000 2.144 208 D HA -0.263 4.022 4.640 -0.591 0.000 0.199 208 D C 1.807 177.860 176.300 -0.412 0.000 0.984 208 D CA 1.361 54.856 54.000 -0.842 0.000 0.834 208 D CB 0.071 40.703 40.800 -0.280 0.000 0.955 208 D HN 0.222 nan 8.370 nan 0.000 0.465 209 D N -0.971 119.270 120.400 -0.264 0.000 2.117 209 D HA -0.119 4.166 4.640 -0.591 0.000 0.197 209 D C 2.068 178.334 176.300 -0.055 0.000 0.987 209 D CA 0.819 54.779 54.000 -0.067 0.000 0.829 209 D CB -0.024 40.802 40.800 0.043 0.000 0.961 209 D HN 0.137 nan 8.370 nan 0.000 0.460 210 V N 0.492 120.315 119.914 -0.151 0.000 2.343 210 V HA -0.217 3.548 4.120 -0.591 0.000 0.247 210 V C 2.199 178.218 176.094 -0.124 0.000 1.051 210 V CA 1.863 64.126 62.300 -0.061 0.000 1.036 210 V CB -0.730 31.029 31.823 -0.106 0.000 0.654 210 V HN 0.278 nan 8.190 nan 0.000 0.451 211 N N 0.223 118.745 118.700 -0.296 0.000 2.244 211 N HA -0.118 4.267 4.740 -0.591 0.000 0.183 211 N C 1.148 176.618 175.510 -0.067 0.000 1.016 211 N CA 0.709 53.639 53.050 -0.199 0.000 0.866 211 N CB 0.044 38.333 38.487 -0.330 0.000 0.980 211 N HN 0.683 nan 8.380 nan 0.000 0.430 212 R N 0.000 120.459 120.500 -0.068 0.000 2.786 212 R HA 0.000 3.985 4.340 -0.591 0.000 0.208 212 R CA 0.000 56.092 56.100 -0.014 0.000 0.921 212 R CB 0.000 30.302 30.300 0.004 0.000 0.687 212 R HN 0.000 nan 8.270 nan 0.000 0.535