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 1may_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNS XXGYHFcGGS LINSQWVVSA AHcYKXSGIQ DATA SEQUENCE VRLGEDNINV VEGNEQFISA SKSIVHPSYN SNTLNNDIML IKLKSAASLN DATA SEQUENCE SRVASISLPT XScAXSAGTQ cLISGWGNTK SSGTSYPDVL KcLKAPILSD DATA SEQUENCE SScKSAYPGQ ITSNMFcAYL GGKDScQGDS GGPVVcSXXX XGKLQGIVSW DATA SEQUENCE GSXGcQKNKP GVYTKVcNYV SWIKQTIASN 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.097 176.117 -0.034 0.000 1.063 16 I CA 0.000 61.279 61.300 -0.035 0.000 1.566 16 I CB 0.000 37.955 38.000 -0.075 0.000 1.214 17 V N 3.939 123.850 119.914 -0.004 0.000 2.427 17 V HA 0.692 4.817 4.120 0.008 0.000 0.286 17 V C 1.095 177.197 176.094 0.014 0.000 1.034 17 V CA 0.374 62.673 62.300 -0.001 0.000 0.893 17 V CB 1.292 33.121 31.823 0.010 0.000 0.982 17 V HN 1.141 nan 8.190 nan 0.000 0.452 18 G N 3.510 112.314 108.800 0.006 0.000 2.176 18 G HA2 -0.135 3.829 3.960 0.008 0.000 0.252 18 G HA3 -0.135 3.829 3.960 0.008 0.000 0.252 18 G C 0.438 175.361 174.900 0.038 0.000 1.024 18 G CA 0.251 45.356 45.100 0.010 0.000 0.755 18 G HN 1.305 nan 8.290 nan 0.000 0.507 19 G N -0.830 107.991 108.800 0.035 0.000 2.702 19 G HA2 0.897 4.862 3.960 0.008 0.000 0.254 19 G HA3 0.897 4.862 3.960 0.008 0.000 0.254 19 G C -0.372 174.598 174.900 0.116 0.000 1.380 19 G CA -0.418 44.719 45.100 0.062 0.000 1.042 19 G HN 1.248 nan 8.290 nan 0.000 0.557 20 Y N -3.063 117.221 120.300 -0.027 0.000 2.609 20 Y HA 0.693 5.246 4.550 0.005 0.000 0.342 20 Y C -0.088 175.789 175.900 -0.039 0.000 1.058 20 Y CA -1.482 56.602 58.100 -0.028 0.000 1.055 20 Y CB 0.572 39.019 38.460 -0.022 0.000 1.292 20 Y HN 0.396 nan 8.280 nan 0.000 0.476 21 T N 1.651 116.235 114.554 0.049 0.000 2.817 21 T HA 0.061 4.416 4.350 0.008 0.000 0.295 21 T C 0.827 175.508 174.700 -0.032 0.000 0.958 21 T CA -0.158 61.922 62.100 -0.034 0.000 1.157 21 T CB 0.145 69.029 68.868 0.027 0.000 0.898 21 T HN 0.921 nan 8.240 nan 0.000 0.536 22 c N 2.776 121.268 118.600 -0.180 0.000 2.429 22 c HA 0.328 4.903 4.570 0.008 0.000 0.277 22 c C 1.686 175.772 174.090 -0.008 0.000 1.262 22 c CA 0.439 56.682 56.329 -0.144 0.000 1.733 22 c CB -1.629 40.751 42.510 -0.218 0.000 2.010 22 c HN 1.241 nan 8.230 nan 0.000 0.483 23 G N -0.612 108.178 108.800 -0.017 0.000 2.906 23 G HA2 0.404 4.369 3.960 0.008 0.000 0.686 23 G HA3 0.404 4.369 3.960 0.008 0.000 0.686 23 G C -0.493 174.401 174.900 -0.010 0.000 1.170 23 G CA -0.490 44.615 45.100 0.008 0.000 0.775 23 G HN 1.005 nan 8.290 nan 0.000 0.630 24 A N 2.393 125.217 122.820 0.007 0.000 2.548 24 A HA 0.510 4.835 4.320 0.008 0.000 0.247 24 A C 1.471 179.055 177.584 0.000 0.000 1.067 24 A CA 1.013 53.057 52.037 0.012 0.000 0.757 24 A CB -0.166 18.849 19.000 0.025 0.000 0.996 24 A HN 1.988 nan 8.150 nan 0.000 0.504 25 N N 1.052 119.748 118.700 -0.007 0.000 2.714 25 N HA -0.193 4.552 4.740 0.008 0.000 0.250 25 N C 0.892 176.374 175.510 -0.046 0.000 1.117 25 N CA 1.584 54.621 53.050 -0.023 0.000 0.719 25 N CB -1.760 36.726 38.487 -0.002 0.000 1.081 25 N HN 1.063 nan 8.380 nan 0.000 0.557 26 T N -3.945 110.574 114.554 -0.057 0.000 3.148 26 T HA 0.197 4.552 4.350 0.008 0.000 0.253 26 T C 0.799 175.432 174.700 -0.112 0.000 1.134 26 T CA 0.381 62.450 62.100 -0.052 0.000 1.051 26 T CB 0.385 69.240 68.868 -0.022 0.000 0.959 26 T HN 0.043 nan 8.240 nan 0.000 0.525 27 V N 3.703 123.487 119.914 -0.217 0.000 2.313 27 V HA 0.295 4.420 4.120 0.008 0.000 0.262 27 V C -1.627 174.143 176.094 -0.541 0.000 1.011 27 V CA -1.603 60.420 62.300 -0.461 0.000 0.858 27 V CB 1.327 32.865 31.823 -0.474 0.000 1.104 27 V HN 0.185 nan 8.190 nan 0.000 0.456 28 P HA -0.110 nan 4.420 nan 0.000 0.229 28 P C 0.995 178.234 177.300 -0.101 0.000 1.160 28 P CA 0.980 63.991 63.100 -0.147 0.000 0.777 28 P CB 0.093 31.779 31.700 -0.022 0.000 0.814 29 Y N -1.281 119.041 120.300 0.037 0.000 2.511 29 Y HA 0.371 4.924 4.550 0.007 0.000 0.279 29 Y C 1.146 177.080 175.900 0.057 0.000 1.157 29 Y CA -1.129 56.999 58.100 0.047 0.000 1.300 29 Y CB -1.361 37.122 38.460 0.039 0.000 1.052 29 Y HN -0.150 nan 8.280 nan 0.000 0.529 30 Q N 1.951 121.628 119.800 -0.205 0.000 2.313 30 Q HA 0.406 4.750 4.340 0.008 0.000 0.266 30 Q C -1.137 174.944 176.000 0.135 0.000 0.989 30 Q CA -0.123 55.664 55.803 -0.028 0.000 0.890 30 Q CB 1.072 29.690 28.738 -0.200 0.000 1.200 30 Q HN 0.249 nan 8.270 nan 0.000 0.396 31 V N 3.357 123.392 119.914 0.203 0.000 2.715 31 V HA 0.567 4.691 4.120 0.008 0.000 0.310 31 V C -0.578 175.686 176.094 0.283 0.000 1.054 31 V CA -0.656 61.765 62.300 0.201 0.000 0.928 31 V CB 2.127 34.026 31.823 0.127 0.000 1.007 31 V HN 0.857 nan 8.190 nan 0.000 0.437 32 S N 4.417 120.210 115.700 0.155 0.000 2.451 32 S HA 0.677 5.152 4.470 0.008 0.000 0.301 32 S C -0.885 173.652 174.600 -0.105 0.000 1.116 32 S CA -0.641 57.602 58.200 0.071 0.000 1.093 32 S CB 0.645 63.690 63.200 -0.258 0.000 1.017 32 S HN 0.538 nan 8.310 nan 0.000 0.482 33 L N 5.109 126.143 121.223 -0.316 0.000 2.275 33 L HA 0.507 4.852 4.340 0.008 0.000 0.288 33 L C 0.323 176.874 176.870 -0.531 0.000 1.046 33 L CA -0.652 53.896 54.840 -0.487 0.000 0.805 33 L CB 1.015 42.574 42.059 -0.835 0.000 1.193 33 L HN 0.641 nan 8.230 nan 0.000 0.426 34 N N 2.062 120.626 118.700 -0.226 0.000 2.314 34 N HA 0.453 5.198 4.740 0.008 0.000 0.294 34 N C -1.055 174.389 175.510 -0.109 0.000 1.029 34 N CA -0.143 52.799 53.050 -0.180 0.000 0.845 34 N CB 2.236 40.567 38.487 -0.260 0.000 1.321 34 N HN 0.711 nan 8.380 nan 0.000 0.481 39 Y N -1.220 119.062 120.300 -0.029 0.000 2.677 39 Y HA 0.734 5.289 4.550 0.007 0.000 0.334 39 Y C -0.705 175.220 175.900 0.042 0.000 1.196 39 Y CA -1.981 56.108 58.100 -0.017 0.000 1.059 39 Y CB 0.265 38.713 38.460 -0.020 0.000 1.315 39 Y HN 0.173 nan 8.280 nan 0.000 0.455 40 H N 2.099 121.194 119.070 0.042 0.000 2.803 40 H HA 0.354 4.914 4.556 0.007 0.000 0.330 40 H C -0.141 175.297 175.328 0.183 0.000 1.057 40 H CA 0.128 56.145 56.048 -0.050 0.000 1.458 40 H CB 0.630 30.309 29.762 -0.139 0.000 1.470 40 H HN 0.669 nan 8.280 nan 0.000 0.560 41 F N 0.888 120.514 119.950 -0.540 0.000 2.880 41 F HA 0.447 4.979 4.527 0.008 0.000 0.346 41 F C -0.630 174.945 175.800 -0.374 0.000 1.054 41 F CA -0.736 57.107 58.000 -0.261 0.000 1.151 41 F CB -0.000 38.972 39.000 -0.045 0.000 1.066 41 F HN 0.473 nan 8.300 nan 0.000 0.566 42 c N 0.609 118.494 118.600 -1.191 0.000 3.307 42 c HA 0.738 5.312 4.570 0.008 0.000 0.333 42 c C 0.639 174.504 174.090 -0.375 0.000 1.291 42 c CA -0.583 55.381 56.329 -0.608 0.000 1.273 42 c CB 1.131 43.305 42.510 -0.559 0.000 1.580 42 c HN 0.715 nan 8.230 nan 0.000 0.481 43 G N 0.079 108.877 108.800 -0.003 0.000 2.557 43 G HA2 0.818 4.783 3.960 0.008 0.000 0.302 43 G HA3 0.818 4.783 3.960 0.008 0.000 0.302 43 G C -0.176 174.749 174.900 0.042 0.000 1.311 43 G CA 0.238 45.434 45.100 0.160 0.000 1.030 43 G HN 1.441 nan 8.290 nan 0.000 0.509 44 G N -1.994 106.867 108.800 0.101 0.000 2.550 44 G HA2 0.526 4.490 3.960 0.008 0.000 0.293 44 G HA3 0.526 4.490 3.960 0.008 0.000 0.293 44 G C -1.443 173.542 174.900 0.141 0.000 1.402 44 G CA -0.280 44.871 45.100 0.086 0.000 0.784 44 G HN 0.871 nan 8.290 nan 0.000 0.482 45 S N -0.655 115.133 115.700 0.146 0.000 2.557 45 S HA 0.509 4.984 4.470 0.008 0.000 0.291 45 S C -0.897 173.804 174.600 0.168 0.000 1.116 45 S CA -0.466 57.852 58.200 0.196 0.000 0.992 45 S CB 1.697 64.995 63.200 0.164 0.000 1.028 45 S HN 0.728 nan 8.310 nan 0.000 0.484 46 L N 4.996 126.335 121.223 0.193 0.000 2.313 46 L HA 0.451 4.796 4.340 0.008 0.000 0.282 46 L C 0.639 177.592 176.870 0.139 0.000 1.092 46 L CA 0.256 55.191 54.840 0.159 0.000 0.831 46 L CB 0.186 42.337 42.059 0.153 0.000 1.159 46 L HN 0.816 nan 8.230 nan 0.000 0.442 47 I N 1.319 121.966 120.570 0.128 0.000 4.070 47 I HA 0.398 4.573 4.170 0.008 0.000 0.328 47 I C 0.097 176.267 176.117 0.089 0.000 1.298 47 I CA -0.148 61.205 61.300 0.087 0.000 1.173 47 I CB -0.074 37.965 38.000 0.064 0.000 1.051 47 I HN 0.670 nan 8.210 nan 0.000 0.409 48 N N 0.559 119.336 118.700 0.129 0.000 3.261 48 N HA 0.037 4.782 4.740 0.008 0.000 0.248 48 N C 0.242 175.831 175.510 0.131 0.000 1.498 48 N CA 0.130 53.252 53.050 0.120 0.000 0.884 48 N CB 0.770 39.334 38.487 0.128 0.000 1.428 48 N HN -0.064 nan 8.380 nan 0.000 0.517 49 S N -1.248 114.516 115.700 0.107 0.000 2.507 49 S HA -0.084 4.391 4.470 0.008 0.000 0.235 49 S C 0.981 175.617 174.600 0.061 0.000 0.988 49 S CA 1.106 59.353 58.200 0.077 0.000 0.944 49 S CB -0.269 62.964 63.200 0.056 0.000 0.762 49 S HN 0.665 nan 8.310 nan 0.000 0.526 50 Q N -1.021 118.834 119.800 0.092 0.000 2.149 50 Q HA 0.309 4.653 4.340 0.008 0.000 0.221 50 Q C -1.443 174.446 176.000 -0.186 0.000 0.807 50 Q CA -0.372 55.396 55.803 -0.058 0.000 1.000 50 Q CB 0.692 29.377 28.738 -0.089 0.000 1.157 50 Q HN 0.626 nan 8.270 nan 0.000 0.487 51 W N -0.288 121.015 121.300 0.005 0.000 2.915 51 W HA 0.560 5.224 4.660 0.007 0.000 0.337 51 W C -0.992 175.535 176.519 0.014 0.000 1.102 51 W CA -0.623 56.722 57.345 -0.001 0.000 1.224 51 W CB 1.622 31.069 29.460 -0.022 0.000 1.416 51 W HN -0.342 nan 8.180 nan 0.000 0.503 52 V N 3.659 123.721 119.914 0.247 0.000 2.604 52 V HA 0.530 4.655 4.120 0.008 0.000 0.305 52 V C -0.859 175.343 176.094 0.180 0.000 1.043 52 V CA -1.127 61.273 62.300 0.167 0.000 0.888 52 V CB 1.820 33.701 31.823 0.097 0.000 0.995 52 V HN 0.325 nan 8.190 nan 0.000 0.429 53 V N 4.459 124.459 119.914 0.145 0.000 2.547 53 V HA 0.869 4.994 4.120 0.008 0.000 0.299 53 V C 0.019 176.172 176.094 0.098 0.000 1.040 53 V CA 0.518 62.896 62.300 0.130 0.000 0.913 53 V CB 1.983 33.876 31.823 0.117 0.000 0.992 53 V HN 1.034 nan 8.190 nan 0.000 0.449 54 S N 4.118 119.865 115.700 0.079 0.000 2.880 54 S HA 0.861 5.335 4.470 0.008 0.000 0.308 54 S C -0.538 174.063 174.600 0.001 0.000 1.195 54 S CA -0.033 58.186 58.200 0.032 0.000 0.866 54 S CB 1.555 64.757 63.200 0.003 0.000 1.254 54 S HN 1.481 nan 8.310 nan 0.000 0.571 55 A N 0.663 123.446 122.820 -0.062 0.000 2.331 55 A HA 0.722 5.046 4.320 0.008 0.000 0.283 55 A C 1.152 178.642 177.584 -0.157 0.000 1.142 55 A CA 0.192 52.163 52.037 -0.111 0.000 0.812 55 A CB 0.353 19.231 19.000 -0.204 0.000 1.074 55 A HN 1.314 nan 8.150 nan 0.000 0.497 56 A N 1.273 123.940 122.820 -0.254 0.000 1.972 56 A HA -0.158 4.167 4.320 0.008 0.000 0.219 56 A C 1.757 179.128 177.584 -0.355 0.000 1.169 56 A CA 1.728 53.503 52.037 -0.436 0.000 0.635 56 A CB -0.968 17.384 19.000 -1.080 0.000 0.810 56 A HN 1.097 nan 8.150 nan 0.000 0.446 57 H N -2.057 116.856 119.070 -0.263 0.000 2.561 57 H HA -0.033 4.527 4.556 0.007 0.000 0.278 57 H C 1.247 176.637 175.328 0.103 0.000 1.014 57 H CA 1.260 57.322 56.048 0.025 0.000 1.211 57 H CB -0.515 29.324 29.762 0.128 0.000 1.365 57 H HN 0.407 nan 8.280 nan 0.000 0.594 58 c N 1.058 119.591 118.600 -0.113 0.000 2.626 58 c HA 0.063 4.638 4.570 0.008 0.000 0.266 58 c C 0.876 175.085 174.090 0.198 0.000 1.317 58 c CA -0.660 55.706 56.329 0.062 0.000 1.716 58 c CB -2.143 40.349 42.510 -0.029 0.000 1.819 58 c HN 0.590 nan 8.230 nan 0.000 0.578 59 Y N 3.074 123.398 120.300 0.040 0.000 2.712 59 Y HA 0.292 4.846 4.550 0.007 0.000 0.333 59 Y C 0.364 176.267 175.900 0.006 0.000 1.225 59 Y CA 0.990 59.112 58.100 0.036 0.000 1.499 59 Y CB 0.095 38.560 38.460 0.008 0.000 1.288 59 Y HN 0.276 nan 8.280 nan 0.000 0.575 63 G N 2.334 111.051 108.800 -0.138 0.000 2.212 63 G HA2 -0.187 3.778 3.960 0.008 0.000 0.255 63 G HA3 -0.187 3.778 3.960 0.008 0.000 0.255 63 G C -0.117 174.716 174.900 -0.111 0.000 1.062 63 G CA 0.276 45.308 45.100 -0.114 0.000 0.815 63 G HN 0.894 nan 8.290 nan 0.000 0.497 64 I N 0.047 120.567 120.570 -0.082 0.000 2.575 64 I HA 0.291 4.466 4.170 0.008 0.000 0.285 64 I C 0.741 176.830 176.117 -0.048 0.000 1.085 64 I CA -0.051 61.232 61.300 -0.028 0.000 1.403 64 I CB 1.410 39.423 38.000 0.022 0.000 1.409 64 I HN 0.301 nan 8.210 nan 0.000 0.557 65 Q N 5.291 125.053 119.800 -0.063 0.000 2.316 65 Q HA 0.464 4.809 4.340 0.008 0.000 0.264 65 Q C -1.526 174.422 176.000 -0.085 0.000 0.987 65 Q CA -0.713 55.042 55.803 -0.080 0.000 0.852 65 Q CB 2.133 30.797 28.738 -0.123 0.000 1.287 65 Q HN 0.473 nan 8.270 nan 0.000 0.448 66 V N 4.851 124.736 119.914 -0.048 0.000 2.465 66 V HA 0.414 4.538 4.120 0.008 0.000 0.279 66 V C -0.196 175.903 176.094 0.009 0.000 1.045 66 V CA -0.309 61.972 62.300 -0.031 0.000 0.938 66 V CB 1.316 33.134 31.823 -0.008 0.000 0.986 66 V HN 0.725 nan 8.190 nan 0.000 0.467 67 R N 5.398 125.897 120.500 -0.001 0.000 2.337 67 R HA 0.563 4.907 4.340 0.008 0.000 0.319 67 R C -1.304 175.075 176.300 0.132 0.000 0.954 67 R CA -0.757 55.403 56.100 0.100 0.000 0.840 67 R CB 1.352 31.599 30.300 -0.089 0.000 1.164 67 R HN 0.418 nan 8.270 nan 0.000 0.472 68 L N 0.742 122.068 121.223 0.171 0.000 2.358 68 L HA 0.465 4.810 4.340 0.008 0.000 0.268 68 L C 1.486 178.427 176.870 0.119 0.000 1.032 68 L CA 0.129 55.045 54.840 0.126 0.000 0.805 68 L CB 1.027 43.139 42.059 0.090 0.000 1.253 68 L HN 0.958 nan 8.230 nan 0.000 0.452 69 G N 0.686 109.544 108.800 0.096 0.000 2.168 69 G HA2 -0.212 3.752 3.960 0.008 0.000 0.257 69 G HA3 -0.212 3.752 3.960 0.008 0.000 0.257 69 G C 0.293 175.257 174.900 0.105 0.000 0.997 69 G CA -0.056 45.087 45.100 0.073 0.000 0.708 69 G HN 0.563 nan 8.290 nan 0.000 0.520 70 E N -0.228 120.075 120.200 0.172 0.000 2.313 70 E HA 0.395 4.749 4.350 0.008 0.000 0.276 70 E C 0.732 177.512 176.600 0.299 0.000 1.031 70 E CA -0.052 56.471 56.400 0.207 0.000 0.857 70 E CB 1.708 31.492 29.700 0.139 0.000 1.040 70 E HN 0.349 nan 8.360 nan 0.000 0.408 71 D N 1.379 121.917 120.400 0.231 0.000 3.136 71 D HA -0.066 4.579 4.640 0.008 0.000 0.254 71 D C 0.025 176.511 176.300 0.311 0.000 1.563 71 D CA -0.068 54.092 54.000 0.266 0.000 1.225 71 D CB 0.247 41.125 40.800 0.130 0.000 1.079 71 D HN 0.243 nan 8.370 nan 0.000 0.314 72 N N 1.230 120.028 118.700 0.163 0.000 2.405 72 N HA 0.040 4.784 4.740 0.008 0.000 0.260 72 N C 1.255 176.771 175.510 0.010 0.000 1.152 72 N CA -0.019 53.098 53.050 0.112 0.000 0.948 72 N CB 0.595 39.125 38.487 0.072 0.000 1.111 72 N HN 0.433 nan 8.380 nan 0.000 0.485 73 I N 0.453 120.939 120.570 -0.140 0.000 3.176 73 I HA 0.029 4.204 4.170 0.008 0.000 0.275 73 I C 0.538 176.560 176.117 -0.159 0.000 1.298 73 I CA 0.563 61.678 61.300 -0.309 0.000 1.445 73 I CB -0.080 37.497 38.000 -0.706 0.000 1.075 73 I HN 0.211 nan 8.210 nan 0.000 0.482 74 N N 0.845 119.502 118.700 -0.073 0.000 2.236 74 N HA 0.250 4.995 4.740 0.008 0.000 0.196 74 N C -0.335 175.174 175.510 -0.002 0.000 1.114 74 N CA 0.289 53.318 53.050 -0.036 0.000 0.859 74 N CB 1.612 40.089 38.487 -0.017 0.000 0.982 74 N HN 0.181 nan 8.380 nan 0.000 0.493 75 V N 1.035 120.957 119.914 0.013 0.000 2.709 75 V HA 0.327 4.451 4.120 0.008 0.000 0.308 75 V C -0.069 176.055 176.094 0.049 0.000 1.062 75 V CA -0.887 61.431 62.300 0.030 0.000 0.901 75 V CB 2.757 34.597 31.823 0.028 0.000 1.003 75 V HN -0.306 nan 8.190 nan 0.000 0.425 76 V N 4.156 124.102 119.914 0.054 0.000 2.427 76 V HA 0.239 4.363 4.120 0.008 0.000 0.268 76 V C 0.882 176.990 176.094 0.023 0.000 1.046 76 V CA 0.210 62.542 62.300 0.053 0.000 0.970 76 V CB 0.884 32.735 31.823 0.046 0.000 1.001 76 V HN 1.034 nan 8.190 nan 0.000 0.476 77 E N 3.370 123.582 120.200 0.020 0.000 2.489 77 E HA 0.306 4.660 4.350 0.008 0.000 0.204 77 E C 1.554 178.152 176.600 -0.004 0.000 1.006 77 E CA 0.632 57.039 56.400 0.013 0.000 0.936 77 E CB 0.944 30.660 29.700 0.027 0.000 1.002 77 E HN 1.026 nan 8.360 nan 0.000 0.488 78 G N 1.481 110.266 108.800 -0.025 0.000 2.352 78 G HA2 -0.203 3.762 3.960 0.008 0.000 0.204 78 G HA3 -0.203 3.762 3.960 0.008 0.000 0.204 78 G C 0.763 175.633 174.900 -0.050 0.000 1.004 78 G CA -0.168 44.908 45.100 -0.039 0.000 0.648 78 G HN 0.152 nan 8.290 nan 0.000 0.491 79 N N 1.731 120.411 118.700 -0.034 0.000 2.230 79 N HA 0.105 4.850 4.740 0.008 0.000 0.202 79 N C 0.168 175.648 175.510 -0.050 0.000 1.119 79 N CA 0.509 53.539 53.050 -0.033 0.000 0.851 79 N CB 0.514 38.998 38.487 -0.006 0.000 0.990 79 N HN 0.737 nan 8.380 nan 0.000 0.497 80 E N 0.911 121.053 120.200 -0.097 0.000 2.318 80 E HA 0.237 4.592 4.350 0.008 0.000 0.265 80 E C -0.401 176.048 176.600 -0.253 0.000 1.069 80 E CA -0.170 56.159 56.400 -0.118 0.000 0.893 80 E CB 1.139 30.810 29.700 -0.049 0.000 1.076 80 E HN 0.049 nan 8.360 nan 0.000 0.414 81 Q N 0.946 120.660 119.800 -0.143 0.000 2.304 81 Q HA 0.425 4.770 4.340 0.008 0.000 0.270 81 Q C -1.341 174.699 176.000 0.067 0.000 1.035 81 Q CA -0.628 55.096 55.803 -0.132 0.000 0.781 81 Q CB 1.542 30.260 28.738 -0.034 0.000 1.261 81 Q HN 0.347 nan 8.270 nan 0.000 0.444 82 F N 3.029 122.963 119.950 -0.027 0.000 2.426 82 F HA 0.571 5.102 4.527 0.007 0.000 0.348 82 F C -0.093 175.686 175.800 -0.036 0.000 1.124 82 F CA -1.225 56.754 58.000 -0.035 0.000 1.008 82 F CB 0.767 39.744 39.000 -0.039 0.000 1.139 82 F HN 0.331 nan 8.300 nan 0.000 0.452 83 I N 2.214 122.864 120.570 0.134 0.000 2.499 83 I HA 0.320 4.494 4.170 0.008 0.000 0.288 83 I C -0.296 175.828 176.117 0.011 0.000 1.048 83 I CA -0.614 60.715 61.300 0.048 0.000 1.062 83 I CB 2.187 40.199 38.000 0.019 0.000 1.238 83 I HN 0.392 nan 8.210 nan 0.000 0.426 84 S N 3.707 119.401 115.700 -0.009 0.000 2.592 84 S HA 0.574 5.049 4.470 0.008 0.000 0.271 84 S C 0.269 174.837 174.600 -0.053 0.000 1.326 84 S CA -0.790 57.390 58.200 -0.033 0.000 1.024 84 S CB 1.388 64.568 63.200 -0.033 0.000 0.921 84 S HN 0.705 nan 8.310 nan 0.000 0.527 85 A N 1.531 124.316 122.820 -0.059 0.000 2.388 85 A HA 0.476 4.800 4.320 0.008 0.000 0.257 85 A C 1.179 178.714 177.584 -0.082 0.000 1.095 85 A CA -0.336 51.654 52.037 -0.079 0.000 0.791 85 A CB 0.137 19.103 19.000 -0.056 0.000 1.029 85 A HN 0.907 nan 8.150 nan 0.000 0.489 86 S N 1.204 116.835 115.700 -0.115 0.000 2.475 86 S HA 0.207 4.682 4.470 0.008 0.000 0.224 86 S C 0.569 175.127 174.600 -0.069 0.000 1.042 86 S CA 0.512 58.657 58.200 -0.091 0.000 0.935 86 S CB 0.002 63.136 63.200 -0.111 0.000 0.801 86 S HN 0.744 nan 8.310 nan 0.000 0.509 87 K N 0.529 120.873 120.400 -0.093 0.000 2.502 87 K HA 0.588 4.912 4.320 0.008 0.000 0.257 87 K C -1.774 174.831 176.600 0.010 0.000 0.938 87 K CA -0.397 55.872 56.287 -0.029 0.000 0.819 87 K CB 2.155 34.635 32.500 -0.032 0.000 1.333 87 K HN 0.115 nan 8.250 nan 0.000 0.434 88 S N 2.875 118.636 115.700 0.102 0.000 2.521 88 S HA 0.572 5.046 4.470 0.008 0.000 0.295 88 S C -0.855 173.862 174.600 0.195 0.000 1.098 88 S CA -0.674 57.630 58.200 0.172 0.000 0.999 88 S CB 0.900 64.245 63.200 0.241 0.000 1.034 88 S HN 0.473 nan 8.310 nan 0.000 0.483 89 I N 2.837 123.542 120.570 0.225 0.000 2.448 89 I HA 0.328 4.502 4.170 0.008 0.000 0.281 89 I C -0.579 175.694 176.117 0.260 0.000 1.027 89 I CA -0.677 60.757 61.300 0.223 0.000 1.111 89 I CB 1.568 39.716 38.000 0.247 0.000 1.236 89 I HN 0.271 nan 8.210 nan 0.000 0.452 90 V N 5.419 125.418 119.914 0.143 0.000 2.732 90 V HA 0.100 4.225 4.120 0.008 0.000 0.297 90 V C 0.693 176.859 176.094 0.120 0.000 1.060 90 V CA -0.431 61.922 62.300 0.089 0.000 1.038 90 V CB 1.070 32.849 31.823 -0.075 0.000 1.003 90 V HN 0.608 nan 8.190 nan 0.000 0.481 91 H N 7.528 126.553 119.070 -0.074 0.000 3.115 91 H HA -0.007 4.554 4.556 0.009 0.000 0.324 91 H C -1.440 173.787 175.328 -0.168 0.000 1.007 91 H CA -0.712 55.093 56.048 -0.404 0.000 1.385 91 H CB 1.478 30.885 29.762 -0.592 0.000 1.351 91 H HN 0.416 nan 8.280 nan 0.000 0.592 92 P HA -0.094 nan 4.420 nan 0.000 0.219 92 P C 0.658 177.929 177.300 -0.048 0.000 1.146 92 P CA 0.950 63.916 63.100 -0.223 0.000 0.808 92 P CB 0.375 31.934 31.700 -0.235 0.000 0.779 93 S N -1.701 114.078 115.700 0.131 0.000 2.582 93 S HA 0.087 4.562 4.470 0.008 0.000 0.234 93 S C 0.220 174.934 174.600 0.189 0.000 0.961 93 S CA -0.613 57.697 58.200 0.182 0.000 0.953 93 S CB -0.905 62.411 63.200 0.193 0.000 0.800 93 S HN 0.105 nan 8.310 nan 0.000 0.471 94 Y N 3.942 124.287 120.300 0.074 0.000 2.632 94 Y HA 0.215 4.769 4.550 0.007 0.000 0.329 94 Y C 0.110 176.002 175.900 -0.012 0.000 1.174 94 Y CA -0.484 57.621 58.100 0.008 0.000 1.469 94 Y CB 0.152 38.614 38.460 0.003 0.000 1.242 94 Y HN 0.076 nan 8.280 nan 0.000 0.540 95 N N 3.683 122.049 118.700 -0.557 0.000 2.476 95 N HA 0.079 4.824 4.740 0.008 0.000 0.257 95 N C 0.209 175.169 175.510 -0.915 0.000 0.970 95 N CA 0.224 52.926 53.050 -0.579 0.000 0.938 95 N CB 1.356 39.676 38.487 -0.278 0.000 1.144 95 N HN 0.754 nan 8.380 nan 0.000 0.500 96 S N 2.662 117.831 115.700 -0.886 0.000 2.481 96 S HA -0.033 4.442 4.470 0.008 0.000 0.231 96 S C 1.129 175.537 174.600 -0.320 0.000 0.996 96 S CA 0.621 58.460 58.200 -0.602 0.000 0.942 96 S CB -0.165 62.882 63.200 -0.254 0.000 0.768 96 S HN 0.652 nan 8.310 nan 0.000 0.520 97 N N 1.294 119.817 118.700 -0.295 0.000 2.251 97 N HA -0.029 4.716 4.740 0.008 0.000 0.181 97 N C 1.749 177.098 175.510 -0.268 0.000 1.019 97 N CA 1.486 54.398 53.050 -0.228 0.000 0.862 97 N CB -0.096 38.285 38.487 -0.177 0.000 0.992 97 N HN 0.685 nan 8.380 nan 0.000 0.429 98 T N -1.385 113.006 114.554 -0.272 0.000 3.044 98 T HA 0.230 4.584 4.350 0.008 0.000 0.250 98 T C 0.905 175.409 174.700 -0.326 0.000 1.081 98 T CA -0.103 61.829 62.100 -0.280 0.000 1.040 98 T CB -0.003 68.757 68.868 -0.180 0.000 0.962 98 T HN 0.158 nan 8.240 nan 0.000 0.506 99 L N 0.230 121.285 121.223 -0.281 0.000 4.232 99 L HA -0.167 4.177 4.340 0.008 0.000 0.415 99 L C 0.103 176.992 176.870 0.032 0.000 1.168 99 L CA 0.077 54.852 54.840 -0.109 0.000 0.966 99 L CB -2.313 39.607 42.059 -0.233 0.000 2.052 99 L HN 0.405 nan 8.230 nan 0.000 0.887 100 N N 1.632 120.315 118.700 -0.028 0.000 2.513 100 N HA 0.163 4.907 4.740 0.008 0.000 0.268 100 N C 0.604 176.168 175.510 0.090 0.000 1.180 100 N CA 0.919 53.993 53.050 0.041 0.000 0.948 100 N CB 0.264 38.749 38.487 -0.002 0.000 1.083 100 N HN 0.291 nan 8.380 nan 0.000 0.455 101 N N 0.340 119.090 118.700 0.082 0.000 2.756 101 N HA -0.222 4.523 4.740 0.008 0.000 0.248 101 N C -1.566 173.919 175.510 -0.042 0.000 1.062 101 N CA 0.449 53.453 53.050 -0.076 0.000 0.696 101 N CB -0.953 37.403 38.487 -0.218 0.000 0.946 101 N HN 0.579 nan 8.380 nan 0.000 0.548 102 D N 1.276 121.700 120.400 0.040 0.000 2.508 102 D HA 0.421 5.066 4.640 0.008 0.000 0.224 102 D C -0.425 175.790 176.300 -0.143 0.000 1.171 102 D CA 0.119 54.131 54.000 0.020 0.000 1.006 102 D CB 0.063 40.987 40.800 0.206 0.000 1.073 102 D HN 0.467 nan 8.370 nan 0.000 0.513 103 I N 2.632 123.056 120.570 -0.244 0.000 2.775 103 I HA 0.412 4.587 4.170 0.008 0.000 0.295 103 I C -1.612 174.490 176.117 -0.025 0.000 1.287 103 I CA -0.854 60.343 61.300 -0.173 0.000 1.029 103 I CB 1.468 39.238 38.000 -0.382 0.000 1.282 103 I HN 0.268 nan 8.210 nan 0.000 0.426 104 M N 6.018 125.683 119.600 0.109 0.000 2.520 104 M HA 0.603 5.087 4.480 0.008 0.000 0.283 104 M C -2.422 174.029 176.300 0.252 0.000 1.237 104 M CA -0.818 54.617 55.300 0.226 0.000 0.885 104 M CB 2.184 34.860 32.600 0.127 0.000 1.727 104 M HN 0.349 nan 8.290 nan 0.000 0.468 105 L N 2.667 124.061 121.223 0.286 0.000 2.334 105 L HA 0.712 5.056 4.340 0.008 0.000 0.276 105 L C -0.997 176.057 176.870 0.307 0.000 1.014 105 L CA -0.676 54.330 54.840 0.277 0.000 0.815 105 L CB 1.955 44.122 42.059 0.180 0.000 1.268 105 L HN 0.751 nan 8.230 nan 0.000 0.428 106 I N 2.790 123.523 120.570 0.272 0.000 2.447 106 I HA 0.351 4.525 4.170 0.008 0.000 0.287 106 I C -0.193 175.837 176.117 -0.146 0.000 1.023 106 I CA -0.647 60.704 61.300 0.085 0.000 1.083 106 I CB 1.748 39.779 38.000 0.051 0.000 1.245 106 I HN 0.462 nan 8.210 nan 0.000 0.434 107 K N 6.981 127.068 120.400 -0.522 0.000 2.172 107 K HA 0.565 4.889 4.320 0.008 0.000 0.276 107 K C -0.881 175.414 176.600 -0.509 0.000 1.013 107 K CA -0.553 55.096 56.287 -1.063 0.000 0.913 107 K CB 0.984 32.665 32.500 -1.364 0.000 1.055 107 K HN 0.548 nan 8.250 nan 0.000 0.461 108 L N 4.561 125.525 121.223 -0.432 0.000 2.395 108 L HA 0.151 4.496 4.340 0.008 0.000 0.269 108 L C 1.680 178.429 176.870 -0.202 0.000 1.133 108 L CA -0.167 54.536 54.840 -0.228 0.000 0.812 108 L CB 0.991 42.959 42.059 -0.151 0.000 1.125 108 L HN 0.800 nan 8.230 nan 0.000 0.452 109 K N 1.174 121.498 120.400 -0.127 0.000 2.097 109 K HA -0.074 4.251 4.320 0.008 0.000 0.206 109 K C 0.154 176.708 176.600 -0.078 0.000 1.049 109 K CA 1.039 57.269 56.287 -0.095 0.000 0.933 109 K CB 0.270 32.732 32.500 -0.063 0.000 0.717 109 K HN 0.714 nan 8.250 nan 0.000 0.442 110 S N -0.453 115.207 115.700 -0.067 0.000 2.570 110 S HA 0.619 5.094 4.470 0.008 0.000 0.286 110 S C -0.992 173.579 174.600 -0.047 0.000 1.099 110 S CA -0.954 57.218 58.200 -0.047 0.000 0.913 110 S CB 1.917 65.100 63.200 -0.029 0.000 1.085 110 S HN 0.327 nan 8.310 nan 0.000 0.480 111 A N 1.164 123.965 122.820 -0.031 0.000 2.425 111 A HA 0.695 5.019 4.320 0.008 0.000 0.249 111 A C 0.593 178.174 177.584 -0.006 0.000 1.084 111 A CA -0.256 51.771 52.037 -0.017 0.000 0.781 111 A CB -0.312 18.688 19.000 0.001 0.000 1.019 111 A HN 1.226 nan 8.150 nan 0.000 0.490 112 A N 1.885 124.708 122.820 0.005 0.000 2.366 112 A HA 0.531 4.855 4.320 0.008 0.000 0.249 112 A C 0.593 178.185 177.584 0.014 0.000 1.084 112 A CA -0.110 51.934 52.037 0.012 0.000 0.794 112 A CB -0.008 19.008 19.000 0.028 0.000 1.034 112 A HN 0.976 nan 8.150 nan 0.000 0.491 113 S N 1.135 116.840 115.700 0.009 0.000 2.430 113 S HA 0.473 4.947 4.470 0.008 0.000 0.289 113 S C -0.234 174.376 174.600 0.016 0.000 1.143 113 S CA -0.330 57.876 58.200 0.008 0.000 1.067 113 S CB 0.102 63.301 63.200 -0.002 0.000 0.964 113 S HN 0.480 nan 8.310 nan 0.000 0.485 114 L N 4.065 125.302 121.223 0.023 0.000 2.343 114 L HA 0.589 4.933 4.340 0.008 0.000 0.275 114 L C 0.362 177.247 176.870 0.025 0.000 1.056 114 L CA -0.518 54.340 54.840 0.030 0.000 0.804 114 L CB 0.985 43.068 42.059 0.040 0.000 1.203 114 L HN 0.826 nan 8.230 nan 0.000 0.440 115 N N -1.506 117.210 118.700 0.027 0.000 3.575 115 N HA 0.130 4.874 4.740 0.008 0.000 0.343 115 N C 0.156 175.681 175.510 0.025 0.000 1.574 115 N CA -0.158 52.905 53.050 0.021 0.000 0.832 115 N CB 0.370 38.864 38.487 0.013 0.000 2.151 115 N HN 0.324 nan 8.380 nan 0.000 0.552 116 S N -0.900 114.812 115.700 0.021 0.000 2.414 116 S HA 0.080 4.554 4.470 0.008 0.000 0.227 116 S C 1.457 176.070 174.600 0.021 0.000 1.022 116 S CA 0.363 58.577 58.200 0.023 0.000 0.958 116 S CB -0.376 62.834 63.200 0.018 0.000 0.797 116 S HN 0.481 nan 8.310 nan 0.000 0.493 117 R N 0.834 121.343 120.500 0.015 0.000 2.173 117 R HA 0.239 4.583 4.340 0.008 0.000 0.208 117 R C 0.379 176.687 176.300 0.013 0.000 1.035 117 R CA 0.744 56.849 56.100 0.009 0.000 1.004 117 R CB 0.266 30.570 30.300 0.007 0.000 0.917 117 R HN 0.469 nan 8.270 nan 0.000 0.462 118 V N -1.358 118.571 119.914 0.024 0.000 2.525 118 V HA 0.840 4.965 4.120 0.008 0.000 0.299 118 V C -1.153 174.973 176.094 0.053 0.000 1.034 118 V CA -0.737 61.585 62.300 0.037 0.000 0.863 118 V CB 1.553 33.399 31.823 0.039 0.000 0.999 118 V HN 0.095 nan 8.190 nan 0.000 0.423 119 A N 4.293 127.161 122.820 0.080 0.000 2.539 119 A HA 0.952 5.276 4.320 0.008 0.000 0.296 119 A C -0.123 177.550 177.584 0.148 0.000 1.073 119 A CA -0.168 51.929 52.037 0.101 0.000 0.700 119 A CB 1.950 21.012 19.000 0.104 0.000 1.296 119 A HN 1.925 nan 8.150 nan 0.000 0.405 120 S N 0.242 116.015 115.700 0.123 0.000 2.632 120 S HA 0.693 5.168 4.470 0.008 0.000 0.271 120 S C -0.205 174.454 174.600 0.099 0.000 1.260 120 S CA -0.358 57.916 58.200 0.123 0.000 1.010 120 S CB 1.035 64.286 63.200 0.086 0.000 0.965 120 S HN 1.203 nan 8.310 nan 0.000 0.534 121 I N 1.815 122.403 120.570 0.030 0.000 2.460 121 I HA 0.488 4.663 4.170 0.008 0.000 0.298 121 I C 0.174 176.246 176.117 -0.076 0.000 0.989 121 I CA -0.243 60.984 61.300 -0.121 0.000 1.173 121 I CB 1.941 39.663 38.000 -0.464 0.000 1.338 121 I HN 0.950 nan 8.210 nan 0.000 0.456 122 S N 6.855 122.511 115.700 -0.073 0.000 2.601 122 S HA 0.584 5.058 4.470 0.008 0.000 0.271 122 S C -0.043 174.529 174.600 -0.047 0.000 1.305 122 S CA -0.834 57.341 58.200 -0.042 0.000 1.022 122 S CB 0.693 63.876 63.200 -0.029 0.000 0.940 122 S HN 0.596 nan 8.310 nan 0.000 0.525 123 L N 2.366 123.575 121.223 -0.023 0.000 2.436 123 L HA 0.404 4.749 4.340 0.008 0.000 0.265 123 L C -1.826 175.039 176.870 -0.008 0.000 1.168 123 L CA -1.965 52.871 54.840 -0.007 0.000 0.815 123 L CB 0.242 42.303 42.059 0.004 0.000 1.109 123 L HN 0.551 nan 8.230 nan 0.000 0.462 124 P HA 0.174 nan 4.420 nan 0.000 0.282 124 P C -0.701 176.597 177.300 -0.003 0.000 1.249 124 P CA -0.403 62.693 63.100 -0.006 0.000 0.806 124 P CB 1.157 32.855 31.700 -0.003 0.000 0.984 128 c N 2.310 120.884 118.600 -0.043 0.000 2.536 128 c HA 0.798 5.373 4.570 0.008 0.000 0.396 128 c C 1.507 175.538 174.090 -0.099 0.000 1.279 128 c CA -0.120 56.170 56.329 -0.063 0.000 2.148 128 c CB -0.240 42.236 42.510 -0.057 0.000 2.584 128 c HN 1.019 nan 8.230 nan 0.000 0.579 132 A N 0.359 123.114 122.820 -0.109 0.000 2.561 132 A HA 0.500 4.825 4.320 0.008 0.000 0.234 132 A C 1.590 179.129 177.584 -0.075 0.000 1.055 132 A CA 1.144 53.128 52.037 -0.088 0.000 0.756 132 A CB -1.115 17.853 19.000 -0.052 0.000 0.986 132 A HN 2.392 nan 8.150 nan 0.000 0.505 133 G N 1.467 110.223 108.800 -0.074 0.000 2.258 133 G HA2 -0.213 3.752 3.960 0.008 0.000 0.233 133 G HA3 -0.213 3.752 3.960 0.008 0.000 0.233 133 G C 0.522 175.381 174.900 -0.067 0.000 1.006 133 G CA 0.419 45.482 45.100 -0.060 0.000 0.620 133 G HN 1.299 nan 8.290 nan 0.000 0.511 134 T N 1.667 116.168 114.554 -0.088 0.000 2.888 134 T HA 0.446 4.801 4.350 0.008 0.000 0.301 134 T C 0.311 174.962 174.700 -0.081 0.000 1.001 134 T CA 0.525 62.574 62.100 -0.085 0.000 1.147 134 T CB 1.573 70.373 68.868 -0.113 0.000 0.931 134 T HN 0.474 nan 8.240 nan 0.000 0.541 135 Q N 1.554 121.322 119.800 -0.054 0.000 2.261 135 Q HA 0.438 4.782 4.340 0.008 0.000 0.252 135 Q C -0.978 175.000 176.000 -0.037 0.000 0.915 135 Q CA -0.177 55.603 55.803 -0.038 0.000 0.915 135 Q CB 0.452 29.185 28.738 -0.008 0.000 1.204 135 Q HN 0.821 nan 8.270 nan 0.000 0.421 136 c N 2.438 121.017 118.600 -0.035 0.000 2.913 136 c HA 0.698 5.273 4.570 0.008 0.000 0.322 136 c C -1.147 172.946 174.090 0.005 0.000 1.292 136 c CA -0.997 55.315 56.329 -0.028 0.000 1.649 136 c CB 1.254 43.727 42.510 -0.060 0.000 2.139 136 c HN 0.848 nan 8.230 nan 0.000 0.475 137 L N 1.936 123.171 121.223 0.020 0.000 2.305 137 L HA 0.723 5.068 4.340 0.008 0.000 0.284 137 L C -0.906 175.977 176.870 0.022 0.000 1.013 137 L CA 0.008 54.875 54.840 0.044 0.000 0.819 137 L CB 0.489 42.596 42.059 0.081 0.000 1.227 137 L HN 0.576 nan 8.230 nan 0.000 0.417 138 I N 4.140 124.708 120.570 -0.002 0.000 2.441 138 I HA 0.628 4.802 4.170 0.008 0.000 0.295 138 I C -0.274 175.819 176.117 -0.041 0.000 0.994 138 I CA -0.227 61.068 61.300 -0.009 0.000 1.144 138 I CB 1.964 39.959 38.000 -0.010 0.000 1.314 138 I HN 0.743 nan 8.210 nan 0.000 0.445 139 S N 3.242 118.910 115.700 -0.053 0.000 2.588 139 S HA 1.007 5.481 4.470 0.008 0.000 0.275 139 S C -0.521 173.967 174.600 -0.187 0.000 1.130 139 S CA -0.772 57.325 58.200 -0.171 0.000 0.855 139 S CB 2.397 65.457 63.200 -0.233 0.000 1.116 139 S HN 1.093 nan 8.310 nan 0.000 0.472 140 G N -0.287 108.319 108.800 -0.324 0.000 2.328 140 G HA2 0.402 4.367 3.960 0.008 0.000 0.295 140 G HA3 0.402 4.367 3.960 0.008 0.000 0.295 140 G C -1.438 173.248 174.900 -0.357 0.000 1.413 140 G CA -0.817 44.115 45.100 -0.281 0.000 0.817 140 G HN 0.643 nan 8.290 nan 0.000 0.546 141 W N 1.224 122.479 121.300 -0.074 0.000 3.067 141 W HA 0.396 5.062 4.660 0.011 0.000 0.417 141 W C 1.031 177.554 176.519 0.006 0.000 1.029 141 W CA -0.133 57.138 57.345 -0.125 0.000 1.992 141 W CB 0.848 30.075 29.460 -0.387 0.000 1.122 141 W HN 0.797 nan 8.180 nan 0.000 0.681 142 G N 1.152 110.067 108.800 0.192 0.000 2.588 142 G HA2 -0.051 3.914 3.960 0.008 0.000 0.278 142 G HA3 -0.051 3.914 3.960 0.008 0.000 0.278 142 G C 0.041 174.818 174.900 -0.206 0.000 1.307 142 G CA -0.418 44.765 45.100 0.138 0.000 1.016 142 G HN -0.052 nan 8.290 nan 0.000 0.503 143 N N -0.876 117.503 118.700 -0.535 0.000 2.353 143 N HA 0.000 4.745 4.740 0.008 0.000 0.248 143 N C 1.478 176.818 175.510 -0.284 0.000 1.240 143 N CA 0.816 53.442 53.050 -0.708 0.000 0.862 143 N CB 0.903 39.063 38.487 -0.546 0.000 1.086 143 N HN 0.463 nan 8.380 nan 0.000 0.453 144 T N -1.179 113.241 114.554 -0.223 0.000 3.054 144 T HA 0.253 4.608 4.350 0.008 0.000 0.255 144 T C 0.081 174.742 174.700 -0.065 0.000 1.035 144 T CA -0.009 62.028 62.100 -0.106 0.000 0.941 144 T CB 0.219 69.044 68.868 -0.072 0.000 1.026 144 T HN 0.217 nan 8.240 nan 0.000 0.533 145 K N 1.659 122.017 120.400 -0.071 0.000 2.259 145 K HA 0.527 4.851 4.320 0.008 0.000 0.249 145 K C 0.602 177.192 176.600 -0.015 0.000 0.942 145 K CA -0.505 55.764 56.287 -0.030 0.000 0.816 145 K CB 1.935 34.425 32.500 -0.017 0.000 1.155 145 K HN 0.162 nan 8.250 nan 0.000 0.428 146 S N -1.043 114.658 115.700 0.002 0.000 2.524 146 S HA 0.016 4.491 4.470 0.008 0.000 0.216 146 S C 0.492 175.105 174.600 0.021 0.000 0.987 146 S CA -0.327 57.882 58.200 0.015 0.000 0.909 146 S CB -0.090 63.122 63.200 0.019 0.000 0.781 146 S HN 0.548 nan 8.310 nan 0.000 0.521 147 S N 0.233 115.944 115.700 0.017 0.000 2.614 147 S HA 0.769 5.244 4.470 0.008 0.000 0.288 147 S C 0.149 174.762 174.600 0.022 0.000 1.137 147 S CA -0.384 57.829 58.200 0.022 0.000 0.992 147 S CB 1.209 64.421 63.200 0.019 0.000 1.026 147 S HN 1.364 nan 8.310 nan 0.000 0.486 148 G N 1.682 110.501 108.800 0.031 0.000 2.760 148 G HA2 0.139 4.103 3.960 0.008 0.000 0.246 148 G HA3 0.139 4.103 3.960 0.008 0.000 0.246 148 G C -0.575 174.351 174.900 0.043 0.000 1.359 148 G CA -0.376 44.746 45.100 0.037 0.000 0.861 148 G HN 1.351 nan 8.290 nan 0.000 0.541 149 T N -0.203 114.387 114.554 0.061 0.000 2.952 149 T HA 0.701 5.056 4.350 0.008 0.000 0.305 149 T C -0.661 174.096 174.700 0.095 0.000 1.064 149 T CA 0.388 62.542 62.100 0.090 0.000 1.008 149 T CB 1.778 70.758 68.868 0.187 0.000 1.078 149 T HN 1.629 nan 8.240 nan 0.000 0.459 150 S N 2.309 118.032 115.700 0.037 0.000 2.653 150 S HA 0.492 4.966 4.470 0.008 0.000 0.268 150 S C -1.880 172.711 174.600 -0.016 0.000 1.153 150 S CA -0.579 57.667 58.200 0.077 0.000 1.036 150 S CB 0.304 63.524 63.200 0.033 0.000 1.103 150 S HN 0.545 nan 8.310 nan 0.000 0.466 151 Y N 5.114 125.447 120.300 0.056 0.000 2.326 151 Y HA 0.462 5.018 4.550 0.009 0.000 0.337 151 Y C -1.520 174.423 175.900 0.071 0.000 1.023 151 Y CA -1.529 56.615 58.100 0.074 0.000 1.143 151 Y CB 0.912 39.421 38.460 0.082 0.000 1.183 151 Y HN 0.488 nan 8.280 nan 0.000 0.485 152 P HA 0.126 nan 4.420 nan 0.000 0.276 152 P C -0.452 176.967 177.300 0.198 0.000 1.244 152 P CA -0.235 62.949 63.100 0.139 0.000 0.801 152 P CB 1.666 33.416 31.700 0.084 0.000 1.006 153 D N -0.519 119.976 120.400 0.158 0.000 2.366 153 D HA 0.046 4.691 4.640 0.008 0.000 0.205 153 D C 0.765 177.214 176.300 0.249 0.000 1.022 153 D CA 0.637 54.725 54.000 0.146 0.000 0.868 153 D CB 0.457 41.306 40.800 0.081 0.000 0.953 153 D HN 0.259 nan 8.370 nan 0.000 0.514 154 V N -0.623 119.439 119.914 0.247 0.000 2.850 154 V HA 0.463 4.588 4.120 0.008 0.000 0.315 154 V C -0.043 176.105 176.094 0.090 0.000 1.064 154 V CA -1.283 61.162 62.300 0.241 0.000 0.979 154 V CB 2.033 33.917 31.823 0.102 0.000 1.039 154 V HN -0.164 nan 8.190 nan 0.000 0.452 155 L N 3.139 124.285 121.223 -0.129 0.000 2.416 155 L HA 0.432 4.776 4.340 0.008 0.000 0.272 155 L C 0.187 176.805 176.870 -0.420 0.000 1.161 155 L CA 0.666 55.108 54.840 -0.664 0.000 0.845 155 L CB 0.026 41.657 42.059 -0.713 0.000 1.119 155 L HN 0.745 nan 8.230 nan 0.000 0.464 156 K N 3.800 123.934 120.400 -0.444 0.000 2.208 156 K HA 0.541 4.865 4.320 0.008 0.000 0.247 156 K C -1.130 175.221 176.600 -0.415 0.000 0.953 156 K CA -0.438 55.641 56.287 -0.347 0.000 0.837 156 K CB 1.750 34.112 32.500 -0.231 0.000 1.131 156 K HN 0.614 nan 8.250 nan 0.000 0.431 157 c N 1.587 119.844 118.600 -0.571 0.000 2.707 157 c HA 0.690 5.264 4.570 0.008 0.000 0.313 157 c C -1.067 172.727 174.090 -0.494 0.000 1.209 157 c CA -0.806 55.154 56.329 -0.615 0.000 1.635 157 c CB 1.463 43.407 42.510 -0.945 0.000 2.206 157 c HN 0.742 nan 8.230 nan 0.000 0.485 158 L N 2.503 123.628 121.223 -0.164 0.000 2.493 158 L HA 0.542 4.887 4.340 0.008 0.000 0.265 158 L C -1.011 175.942 176.870 0.138 0.000 0.954 158 L CA -0.187 54.690 54.840 0.061 0.000 0.844 158 L CB 1.255 43.359 42.059 0.074 0.000 1.302 158 L HN 0.636 nan 8.230 nan 0.000 0.405 159 K N 3.793 124.334 120.400 0.236 0.000 2.183 159 K HA 0.909 5.233 4.320 0.008 0.000 0.274 159 K C -0.987 175.724 176.600 0.185 0.000 1.009 159 K CA -0.438 55.955 56.287 0.175 0.000 0.888 159 K CB 1.760 34.364 32.500 0.172 0.000 1.078 159 K HN 0.748 nan 8.250 nan 0.000 0.459 160 A N 3.801 126.665 122.820 0.073 0.000 2.574 160 A HA 0.564 4.888 4.320 0.008 0.000 0.297 160 A C -2.850 174.649 177.584 -0.142 0.000 1.062 160 A CA -1.440 50.563 52.037 -0.057 0.000 0.686 160 A CB 1.543 20.497 19.000 -0.077 0.000 1.285 160 A HN 0.451 nan 8.150 nan 0.000 0.403 161 P HA 0.483 nan 4.420 nan 0.000 0.281 161 P C -0.541 176.678 177.300 -0.135 0.000 1.249 161 P CA -0.260 62.743 63.100 -0.161 0.000 0.810 161 P CB 0.863 32.471 31.700 -0.153 0.000 1.008 162 I N 1.996 122.500 120.570 -0.110 0.000 2.588 162 I HA 0.040 4.214 4.170 0.008 0.000 0.283 162 I C 0.826 176.912 176.117 -0.052 0.000 1.119 162 I CA -0.280 60.973 61.300 -0.078 0.000 1.419 162 I CB 0.130 37.986 38.000 -0.240 0.000 1.394 162 I HN 0.158 nan 8.210 nan 0.000 0.562 163 L N 5.218 126.449 121.223 0.014 0.000 2.416 163 L HA 0.316 4.661 4.340 0.008 0.000 0.262 163 L C 0.540 177.421 176.870 0.018 0.000 1.093 163 L CA -0.097 54.747 54.840 0.007 0.000 0.801 163 L CB 1.385 43.461 42.059 0.027 0.000 1.191 163 L HN 0.702 nan 8.230 nan 0.000 0.459 164 S N -0.714 114.992 115.700 0.010 0.000 2.585 164 S HA 0.023 4.498 4.470 0.008 0.000 0.273 164 S C 0.923 175.544 174.600 0.036 0.000 1.339 164 S CA -0.318 57.889 58.200 0.012 0.000 1.028 164 S CB 0.501 63.705 63.200 0.006 0.000 0.906 164 S HN 0.706 nan 8.310 nan 0.000 0.528 165 D N 1.601 122.023 120.400 0.036 0.000 2.149 165 D HA -0.188 4.457 4.640 0.008 0.000 0.198 165 D C 1.863 178.192 176.300 0.050 0.000 0.990 165 D CA 1.976 56.008 54.000 0.053 0.000 0.839 165 D CB -0.327 40.498 40.800 0.041 0.000 0.948 165 D HN 0.701 nan 8.370 nan 0.000 0.460 166 S N 0.107 115.828 115.700 0.034 0.000 2.368 166 S HA -0.143 4.332 4.470 0.008 0.000 0.224 166 S C 2.303 176.921 174.600 0.029 0.000 1.029 166 S CA 1.441 59.659 58.200 0.030 0.000 0.988 166 S CB -0.534 62.677 63.200 0.019 0.000 0.838 166 S HN 0.357 nan 8.310 nan 0.000 0.462 167 S N 0.943 116.659 115.700 0.026 0.000 2.387 167 S HA -0.082 4.393 4.470 0.008 0.000 0.226 167 S C 2.083 176.699 174.600 0.027 0.000 1.026 167 S CA 0.658 58.868 58.200 0.017 0.000 0.972 167 S CB -1.272 61.935 63.200 0.012 0.000 0.814 167 S HN 0.642 nan 8.310 nan 0.000 0.477 168 c N 2.393 121.028 118.600 0.058 0.000 2.436 168 c HA 0.007 4.582 4.570 0.008 0.000 0.277 168 c C 2.732 176.898 174.090 0.126 0.000 1.241 168 c CA 1.138 57.529 56.329 0.103 0.000 1.721 168 c CB -1.153 41.426 42.510 0.116 0.000 2.043 168 c HN 0.606 nan 8.230 nan 0.000 0.472 169 K N 0.446 120.906 120.400 0.101 0.000 2.147 169 K HA -0.092 4.232 4.320 0.008 0.000 0.205 169 K C 2.168 178.813 176.600 0.075 0.000 1.049 169 K CA 1.743 58.092 56.287 0.104 0.000 0.936 169 K CB -0.233 32.314 32.500 0.078 0.000 0.722 169 K HN 0.485 nan 8.250 nan 0.000 0.446 170 S N 0.941 116.663 115.700 0.036 0.000 2.402 170 S HA -0.086 4.389 4.470 0.008 0.000 0.229 170 S C 2.077 176.654 174.600 -0.039 0.000 1.021 170 S CA 1.061 59.264 58.200 0.006 0.000 0.974 170 S CB -0.046 63.153 63.200 -0.003 0.000 0.800 170 S HN 0.401 nan 8.310 nan 0.000 0.484 171 A N 0.095 122.861 122.820 -0.091 0.000 1.968 171 A HA 0.090 4.414 4.320 0.008 0.000 0.217 171 A C 0.373 177.699 177.584 -0.430 0.000 1.169 171 A CA 0.843 52.700 52.037 -0.301 0.000 0.638 171 A CB -0.254 18.500 19.000 -0.410 0.000 0.812 171 A HN 0.520 nan 8.150 nan 0.000 0.446 172 Y N 0.231 120.561 120.300 0.050 0.000 2.511 172 Y HA 0.288 4.842 4.550 0.007 0.000 0.356 172 Y C -2.566 173.393 175.900 0.100 0.000 1.002 172 Y CA -3.319 54.843 58.100 0.103 0.000 1.127 172 Y CB 0.532 39.085 38.460 0.155 0.000 1.137 172 Y HN 0.144 nan 8.280 nan 0.000 0.652 173 P HA 0.059 nan 4.420 nan 0.000 0.264 173 P C 1.009 178.384 177.300 0.125 0.000 1.193 173 P CA 1.335 64.505 63.100 0.116 0.000 0.763 173 P CB 1.165 32.907 31.700 0.069 0.000 0.810 174 G N 3.313 112.176 108.800 0.105 0.000 2.155 174 G HA2 -0.296 3.669 3.960 0.008 0.000 0.257 174 G HA3 -0.296 3.669 3.960 0.008 0.000 0.257 174 G C 0.636 175.591 174.900 0.092 0.000 0.983 174 G CA 0.397 45.545 45.100 0.080 0.000 0.676 174 G HN 0.582 nan 8.290 nan 0.000 0.528 175 Q N -1.085 118.807 119.800 0.154 0.000 2.211 175 Q HA 0.352 4.697 4.340 0.008 0.000 0.242 175 Q C 0.646 176.783 176.000 0.228 0.000 0.825 175 Q CA -0.189 55.716 55.803 0.170 0.000 0.951 175 Q CB 1.081 29.977 28.738 0.263 0.000 1.130 175 Q HN 0.488 nan 8.270 nan 0.000 0.496 176 I N 2.554 123.248 120.570 0.206 0.000 2.325 176 I HA 0.160 4.334 4.170 0.008 0.000 0.291 176 I C 0.866 177.060 176.117 0.129 0.000 1.019 176 I CA 0.110 61.520 61.300 0.183 0.000 1.302 176 I CB 0.729 38.821 38.000 0.154 0.000 1.401 176 I HN 0.087 nan 8.210 nan 0.000 0.485 177 T N 1.500 116.127 114.554 0.122 0.000 2.893 177 T HA 0.250 4.604 4.350 0.008 0.000 0.279 177 T C 1.253 176.003 174.700 0.085 0.000 0.991 177 T CA -0.115 62.037 62.100 0.086 0.000 0.950 177 T CB 1.103 70.015 68.868 0.073 0.000 1.223 177 T HN 0.559 nan 8.240 nan 0.000 0.585 178 S N 0.058 115.793 115.700 0.060 0.000 2.507 178 S HA -0.050 4.424 4.470 0.008 0.000 0.235 178 S C 1.034 175.672 174.600 0.063 0.000 0.988 178 S CA 0.235 58.466 58.200 0.051 0.000 0.944 178 S CB -0.658 62.553 63.200 0.019 0.000 0.762 178 S HN 0.683 nan 8.310 nan 0.000 0.526 179 N N 0.905 119.656 118.700 0.085 0.000 2.276 179 N HA 0.378 5.122 4.740 0.008 0.000 0.212 179 N C -0.457 175.166 175.510 0.188 0.000 1.127 179 N CA 0.252 53.381 53.050 0.132 0.000 0.834 179 N CB 0.235 38.820 38.487 0.163 0.000 1.014 179 N HN 0.534 nan 8.380 nan 0.000 0.491 180 M N 0.219 119.917 119.600 0.163 0.000 2.550 180 M HA 0.463 4.948 4.480 0.008 0.000 0.292 180 M C -1.246 175.169 176.300 0.192 0.000 1.221 180 M CA -1.033 54.339 55.300 0.121 0.000 0.873 180 M CB 2.562 35.212 32.600 0.084 0.000 1.727 180 M HN -0.046 nan 8.290 nan 0.000 0.459 181 F N -0.959 119.032 119.950 0.069 0.000 2.626 181 F HA 0.862 5.392 4.527 0.005 0.000 0.311 181 F C -1.410 174.436 175.800 0.077 0.000 1.088 181 F CA -1.244 56.791 58.000 0.059 0.000 0.949 181 F CB 0.833 39.866 39.000 0.055 0.000 1.322 181 F HN 0.488 nan 8.300 nan 0.000 0.461 182 c N 2.020 120.798 118.600 0.297 0.000 2.366 182 c HA 0.923 5.498 4.570 0.008 0.000 0.345 182 c C 0.038 174.342 174.090 0.356 0.000 1.209 182 c CA -0.088 56.367 56.329 0.209 0.000 2.050 182 c CB 0.593 43.184 42.510 0.135 0.000 2.359 182 c HN 1.045 nan 8.230 nan 0.000 0.527 183 A N 2.379 125.385 122.820 0.310 0.000 2.530 183 A HA 0.624 4.948 4.320 0.008 0.000 0.279 183 A C -1.493 176.143 177.584 0.088 0.000 1.109 183 A CA -0.347 51.785 52.037 0.159 0.000 0.763 183 A CB 0.240 19.259 19.000 0.031 0.000 1.257 183 A HN 0.784 nan 8.150 nan 0.000 0.424 184 Y N 2.334 122.668 120.300 0.056 0.000 2.341 184 Y HA 0.330 4.880 4.550 0.000 0.000 0.340 184 Y C 0.943 176.859 175.900 0.027 0.000 0.997 184 Y CA -0.564 57.558 58.100 0.037 0.000 1.149 184 Y CB 1.400 39.879 38.460 0.032 0.000 1.171 184 Y HN 0.581 nan 8.280 nan 0.000 0.494 185 L N 4.748 126.047 121.223 0.126 0.000 3.168 185 L HA 0.134 4.478 4.340 0.008 0.000 0.253 185 L C 0.853 177.766 176.870 0.071 0.000 1.384 185 L CA 0.197 55.078 54.840 0.068 0.000 1.131 185 L CB -1.355 40.724 42.059 0.034 0.000 1.552 185 L HN 0.874 nan 8.230 nan 0.000 0.431 186 G N -2.311 106.544 108.800 0.092 0.000 2.706 186 G HA2 0.502 4.467 3.960 0.008 0.000 0.307 186 G HA3 0.502 4.467 3.960 0.008 0.000 0.307 186 G C 0.386 175.312 174.900 0.044 0.000 1.307 186 G CA 0.126 45.271 45.100 0.074 0.000 0.790 186 G HN 0.115 nan 8.290 nan 0.000 0.503 187 G N -1.041 107.776 108.800 0.029 0.000 2.284 187 G HA2 -0.227 3.737 3.960 0.008 0.000 0.247 187 G HA3 -0.227 3.737 3.960 0.008 0.000 0.247 187 G C 0.304 175.203 174.900 -0.002 0.000 1.012 187 G CA 1.075 46.172 45.100 -0.004 0.000 0.618 187 G HN 0.776 nan 8.290 nan 0.000 0.521 188 K N 0.429 120.853 120.400 0.040 0.000 2.541 188 K HA 0.606 4.931 4.320 0.008 0.000 0.250 188 K C -1.599 175.111 176.600 0.185 0.000 0.950 188 K CA -0.725 55.612 56.287 0.083 0.000 0.805 188 K CB 2.355 34.862 32.500 0.012 0.000 1.166 188 K HN 0.171 nan 8.250 nan 0.000 0.430 189 D N 0.370 120.854 120.400 0.140 0.000 2.755 189 D HA 0.124 4.769 4.640 0.008 0.000 0.277 189 D C -0.922 175.447 176.300 0.114 0.000 1.261 189 D CA -0.288 53.801 54.000 0.148 0.000 0.759 189 D CB 1.507 42.377 40.800 0.117 0.000 1.279 189 D HN 0.410 nan 8.370 nan 0.000 0.420 190 S N -0.373 115.409 115.700 0.136 0.000 2.655 190 S HA 0.762 5.237 4.470 0.008 0.000 0.265 190 S C 0.181 174.820 174.600 0.065 0.000 1.240 190 S CA -0.419 57.844 58.200 0.105 0.000 0.986 190 S CB 1.440 64.739 63.200 0.165 0.000 0.985 190 S HN 0.736 nan 8.310 nan 0.000 0.562 191 c N -0.673 117.962 118.600 0.058 0.000 3.276 191 c HA 0.509 5.083 4.570 0.008 0.000 0.370 191 c C -1.405 172.738 174.090 0.089 0.000 1.624 191 c CA -0.530 55.830 56.329 0.051 0.000 1.179 191 c CB 0.606 43.120 42.510 0.008 0.000 1.909 191 c HN 1.005 nan 8.230 nan 0.000 0.434 192 Q N 0.725 120.588 119.800 0.105 0.000 2.263 192 Q HA 0.416 4.760 4.340 0.008 0.000 0.289 192 Q C 0.969 177.129 176.000 0.266 0.000 1.061 192 Q CA 2.037 57.952 55.803 0.187 0.000 0.927 192 Q CB 0.180 29.044 28.738 0.211 0.000 1.154 192 Q HN 1.498 nan 8.270 nan 0.000 0.378 193 G N 2.524 111.507 108.800 0.306 0.000 2.234 193 G HA2 -0.241 3.724 3.960 0.008 0.000 0.235 193 G HA3 -0.241 3.724 3.960 0.008 0.000 0.235 193 G C 0.511 175.626 174.900 0.360 0.000 0.997 193 G CA 0.146 45.483 45.100 0.396 0.000 0.623 193 G HN 0.632 nan 8.290 nan 0.000 0.514 194 D N 0.985 121.529 120.400 0.240 0.000 2.333 194 D HA 0.182 4.827 4.640 0.008 0.000 0.208 194 D C 1.433 177.827 176.300 0.158 0.000 0.984 194 D CA 0.734 54.849 54.000 0.190 0.000 0.873 194 D CB 0.044 40.921 40.800 0.128 0.000 0.935 194 D HN 0.356 nan 8.370 nan 0.000 0.521 195 S N -0.481 115.309 115.700 0.150 0.000 2.599 195 S HA 0.234 4.708 4.470 0.008 0.000 0.303 195 S C 1.571 176.171 174.600 -0.000 0.000 1.267 195 S CA 0.966 59.226 58.200 0.101 0.000 1.055 195 S CB 0.733 64.016 63.200 0.138 0.000 0.790 195 S HN 0.496 nan 8.310 nan 0.000 0.500 196 G N 2.159 110.950 108.800 -0.016 0.000 2.253 196 G HA2 -0.200 3.764 3.960 0.008 0.000 0.251 196 G HA3 -0.200 3.764 3.960 0.008 0.000 0.251 196 G C 0.442 175.372 174.900 0.050 0.000 0.998 196 G CA 0.058 45.143 45.100 -0.026 0.000 0.621 196 G HN 1.141 nan 8.290 nan 0.000 0.524 197 G N 0.813 109.668 108.800 0.091 0.000 2.616 197 G HA2 0.604 4.569 3.960 0.008 0.000 0.268 197 G HA3 0.604 4.569 3.960 0.008 0.000 0.268 197 G C -1.953 173.027 174.900 0.133 0.000 1.213 197 G CA -0.253 44.917 45.100 0.117 0.000 0.926 197 G HN 0.358 nan 8.290 nan 0.000 0.523 198 P HA 0.349 nan 4.420 nan 0.000 0.282 198 P C -0.838 176.523 177.300 0.101 0.000 1.249 198 P CA -0.428 62.757 63.100 0.142 0.000 0.806 198 P CB 1.861 33.703 31.700 0.236 0.000 0.984 199 V N 3.517 123.467 119.914 0.061 0.000 2.409 199 V HA 0.240 4.364 4.120 0.008 0.000 0.290 199 V C 0.130 176.230 176.094 0.010 0.000 1.017 199 V CA -0.667 61.631 62.300 -0.003 0.000 0.841 199 V CB 1.909 33.682 31.823 -0.083 0.000 1.003 199 V HN 0.272 nan 8.190 nan 0.000 0.426 200 V N 4.088 124.000 119.914 -0.004 0.000 2.459 200 V HA 0.528 4.653 4.120 0.008 0.000 0.295 200 V C -0.306 175.768 176.094 -0.034 0.000 1.029 200 V CA -0.303 61.967 62.300 -0.051 0.000 0.874 200 V CB 1.793 33.564 31.823 -0.087 0.000 0.985 200 V HN 0.995 nan 8.190 nan 0.000 0.438 201 c N 3.392 121.961 118.600 -0.052 0.000 2.431 201 c HA 0.769 5.344 4.570 0.008 0.000 0.321 201 c C 0.535 174.595 174.090 -0.049 0.000 1.202 201 c CA -0.779 55.518 56.329 -0.052 0.000 1.398 201 c CB 0.300 42.760 42.510 -0.084 0.000 2.047 201 c HN 1.072 nan 8.230 nan 0.000 0.465 208 K N 0.128 120.475 120.400 -0.088 0.000 2.426 208 K HA 0.676 5.000 4.320 0.008 0.000 0.251 208 K C -0.874 175.663 176.600 -0.106 0.000 0.941 208 K CA -0.810 55.421 56.287 -0.093 0.000 0.808 208 K CB 2.631 35.097 32.500 -0.056 0.000 1.265 208 K HN 0.053 nan 8.250 nan 0.000 0.432 209 L N 3.270 124.429 121.223 -0.106 0.000 2.385 209 L HA 0.121 4.466 4.340 0.008 0.000 0.281 209 L C 0.307 177.182 176.870 0.010 0.000 1.106 209 L CA 0.905 55.702 54.840 -0.071 0.000 0.856 209 L CB 0.420 42.443 42.059 -0.060 0.000 1.186 209 L HN 0.604 nan 8.230 nan 0.000 0.453 210 Q N 3.833 123.656 119.800 0.038 0.000 2.392 210 Q HA 0.404 4.748 4.340 0.008 0.000 0.219 210 Q C 0.485 176.661 176.000 0.295 0.000 0.895 210 Q CA 0.618 56.480 55.803 0.097 0.000 0.929 210 Q CB 1.277 30.007 28.738 -0.013 0.000 1.077 210 Q HN 0.811 nan 8.270 nan 0.000 0.532 211 G N 0.072 109.037 108.800 0.274 0.000 2.684 211 G HA2 0.601 4.565 3.960 0.008 0.000 0.290 211 G HA3 0.601 4.565 3.960 0.008 0.000 0.290 211 G C -1.332 173.672 174.900 0.173 0.000 1.425 211 G CA -0.407 44.869 45.100 0.295 0.000 0.822 211 G HN -0.042 nan 8.290 nan 0.000 0.482 212 I N 0.931 121.601 120.570 0.167 0.000 2.533 212 I HA 0.278 4.453 4.170 0.008 0.000 0.290 212 I C 0.224 176.468 176.117 0.211 0.000 1.056 212 I CA -0.911 60.481 61.300 0.153 0.000 1.057 212 I CB 1.590 39.644 38.000 0.089 0.000 1.240 212 I HN 0.182 nan 8.210 nan 0.000 0.423 213 V N 5.153 125.208 119.914 0.235 0.000 2.458 213 V HA 0.031 4.155 4.120 0.008 0.000 0.287 213 V C 1.135 177.255 176.094 0.042 0.000 1.009 213 V CA 0.739 63.129 62.300 0.150 0.000 1.091 213 V CB 0.589 32.521 31.823 0.181 0.000 0.960 213 V HN 1.029 nan 8.190 nan 0.000 0.476 214 S N 5.450 121.088 115.700 -0.104 0.000 3.142 214 S HA 0.324 4.798 4.470 0.008 0.000 0.223 214 S C 0.138 174.849 174.600 0.186 0.000 0.939 214 S CA -0.024 58.251 58.200 0.126 0.000 0.826 214 S CB 0.512 63.780 63.200 0.113 0.000 0.823 214 S HN 0.860 nan 8.310 nan 0.000 0.612 215 W N 0.129 121.275 121.300 -0.256 0.000 3.018 215 W HA 0.669 5.339 4.660 0.016 0.000 0.382 215 W C -0.387 175.965 176.519 -0.280 0.000 1.161 215 W CA -0.489 56.711 57.345 -0.242 0.000 1.144 215 W CB 0.382 29.693 29.460 -0.249 0.000 1.499 215 W HN 0.602 nan 8.180 nan 0.000 0.596 216 G N 0.185 109.099 108.800 0.190 0.000 2.356 216 G HA2 0.415 4.379 3.960 0.008 0.000 0.294 216 G HA3 0.415 4.379 3.960 0.008 0.000 0.294 216 G C -1.978 173.072 174.900 0.250 0.000 1.423 216 G CA -0.052 45.055 45.100 0.011 0.000 0.806 216 G HN 0.768 nan 8.290 nan 0.000 0.527 220 c N 1.102 119.742 118.600 0.066 0.000 3.465 220 c HA 0.811 5.386 4.570 0.008 0.000 0.193 220 c C -0.477 173.647 174.090 0.056 0.000 1.515 220 c CA -0.708 55.657 56.329 0.059 0.000 1.340 220 c CB -0.947 41.589 42.510 0.044 0.000 1.928 220 c HN 0.628 nan 8.230 nan 0.000 0.510 221 Q N 0.068 119.901 119.800 0.054 0.000 2.944 221 Q HA 0.127 4.472 4.340 0.008 0.000 0.247 221 Q C -1.162 174.858 176.000 0.033 0.000 0.985 221 Q CA -0.428 55.398 55.803 0.040 0.000 0.872 221 Q CB 0.815 29.577 28.738 0.040 0.000 2.052 221 Q HN 0.602 nan 8.270 nan 0.000 0.515 222 K N 1.675 122.088 120.400 0.021 0.000 2.448 222 K HA 0.052 4.377 4.320 0.008 0.000 0.278 222 K C 0.191 176.784 176.600 -0.011 0.000 1.009 222 K CA 0.492 56.787 56.287 0.013 0.000 0.995 222 K CB 0.218 32.723 32.500 0.009 0.000 0.917 222 K HN 0.585 nan 8.250 nan 0.000 0.481 223 N N 1.927 120.615 118.700 -0.020 0.000 2.778 223 N HA -0.189 4.556 4.740 0.008 0.000 0.249 223 N C -1.211 174.210 175.510 -0.148 0.000 1.069 223 N CA 1.267 54.274 53.050 -0.071 0.000 0.831 223 N CB -0.735 37.703 38.487 -0.082 0.000 1.142 223 N HN 0.500 nan 8.380 nan 0.000 0.573 224 K N 0.570 120.917 120.400 -0.087 0.000 2.682 224 K HA 0.278 4.603 4.320 0.008 0.000 0.189 224 K C -2.307 174.333 176.600 0.067 0.000 1.062 224 K CA -1.152 55.072 56.287 -0.105 0.000 0.997 224 K CB 1.686 34.190 32.500 0.007 0.000 1.405 224 K HN 0.105 nan 8.250 nan 0.000 0.588 225 P HA 0.038 nan 4.420 nan 0.000 0.273 225 P C 0.241 177.594 177.300 0.088 0.000 1.250 225 P CA -0.300 62.864 63.100 0.107 0.000 0.793 225 P CB 0.735 32.487 31.700 0.088 0.000 1.011 226 G N -0.276 108.545 108.800 0.035 0.000 2.527 226 G HA2 0.409 4.373 3.960 0.008 0.000 0.248 226 G HA3 0.409 4.373 3.960 0.008 0.000 0.248 226 G C -0.601 174.004 174.900 -0.492 0.000 1.231 226 G CA -0.365 44.594 45.100 -0.234 0.000 0.838 226 G HN 0.353 nan 8.290 nan 0.000 0.570 227 V N 1.635 120.955 119.914 -0.990 0.000 2.555 227 V HA 0.515 4.640 4.120 0.008 0.000 0.302 227 V C -1.003 174.389 176.094 -1.169 0.000 1.038 227 V CA -0.610 61.057 62.300 -1.056 0.000 0.887 227 V CB 1.224 31.994 31.823 -1.756 0.000 0.991 227 V HN 0.653 nan 8.190 nan 0.000 0.434 228 Y N 0.535 120.452 120.300 -0.638 0.000 2.512 228 Y HA 0.490 5.044 4.550 0.006 0.000 0.348 228 Y C 0.680 176.290 175.900 -0.483 0.000 0.990 228 Y CA -0.871 56.859 58.100 -0.615 0.000 1.033 228 Y CB 1.961 39.807 38.460 -1.024 0.000 1.259 228 Y HN 0.535 nan 8.280 nan 0.000 0.461 229 T N 2.579 117.093 114.554 -0.066 0.000 2.870 229 T HA 0.073 4.428 4.350 0.008 0.000 0.300 229 T C 0.001 174.808 174.700 0.178 0.000 0.989 229 T CA -0.511 61.629 62.100 0.067 0.000 1.139 229 T CB 0.226 69.128 68.868 0.057 0.000 0.920 229 T HN 0.381 nan 8.240 nan 0.000 0.537 230 K N 3.833 124.429 120.400 0.326 0.000 2.183 230 K HA 0.209 4.533 4.320 0.008 0.000 0.272 230 K C 1.041 177.891 176.600 0.418 0.000 1.113 230 K CA -0.331 56.226 56.287 0.451 0.000 0.949 230 K CB -0.043 32.684 32.500 0.378 0.000 1.365 230 K HN 0.387 nan 8.250 nan 0.000 0.420 231 V N 3.312 123.454 119.914 0.380 0.000 2.392 231 V HA -0.356 3.769 4.120 0.008 0.000 0.249 231 V C 2.298 178.554 176.094 0.270 0.000 1.059 231 V CA 1.951 64.467 62.300 0.360 0.000 1.051 231 V CB -0.987 30.974 31.823 0.231 0.000 0.658 231 V HN 0.998 nan 8.190 nan 0.000 0.455 232 c N 0.280 118.973 118.600 0.154 0.000 2.409 232 c HA -0.067 4.507 4.570 0.008 0.000 0.288 232 c C 2.163 176.258 174.090 0.009 0.000 1.395 232 c CA 0.566 56.937 56.329 0.069 0.000 1.792 232 c CB -1.737 40.787 42.510 0.024 0.000 1.847 232 c HN 0.577 nan 8.230 nan 0.000 0.534 233 N N -0.107 118.544 118.700 -0.082 0.000 2.467 233 N HA 0.068 4.812 4.740 0.008 0.000 0.184 233 N C 0.621 175.860 175.510 -0.451 0.000 1.106 233 N CA 0.864 53.721 53.050 -0.322 0.000 0.892 233 N CB -0.320 37.847 38.487 -0.534 0.000 0.969 233 N HN 0.754 nan 8.380 nan 0.000 0.454 234 Y N -1.202 119.171 120.300 0.122 0.000 2.500 234 Y HA 0.271 4.825 4.550 0.006 0.000 0.246 234 Y C 1.776 177.821 175.900 0.242 0.000 1.146 234 Y CA -0.278 57.955 58.100 0.221 0.000 1.230 234 Y CB 0.217 38.841 38.460 0.274 0.000 1.214 234 Y HN -0.203 nan 8.280 nan 0.000 0.526 235 V N -0.813 119.233 119.914 0.219 0.000 2.407 235 V HA -0.282 3.843 4.120 0.008 0.000 0.248 235 V C 2.100 178.262 176.094 0.114 0.000 1.055 235 V CA 2.425 64.811 62.300 0.144 0.000 1.049 235 V CB -0.553 31.316 31.823 0.076 0.000 0.662 235 V HN 0.359 nan 8.190 nan 0.000 0.455 236 S N -1.436 114.338 115.700 0.124 0.000 2.368 236 S HA -0.230 4.244 4.470 0.008 0.000 0.224 236 S C 1.500 176.184 174.600 0.140 0.000 1.029 236 S CA 1.682 59.941 58.200 0.098 0.000 0.988 236 S CB -0.436 62.820 63.200 0.093 0.000 0.838 236 S HN 0.810 nan 8.310 nan 0.000 0.462 237 W N 2.474 123.815 121.300 0.069 0.000 2.355 237 W HA -0.068 4.596 4.660 0.007 0.000 0.309 237 W C 1.616 178.146 176.519 0.019 0.000 1.206 237 W CA 1.009 58.398 57.345 0.074 0.000 1.284 237 W CB -0.555 29.023 29.460 0.196 0.000 1.145 237 W HN 0.187 nan 8.180 nan 0.000 0.502 238 I N 1.021 121.539 120.570 -0.087 0.000 2.127 238 I HA -0.370 3.804 4.170 0.008 0.000 0.241 238 I C 2.474 178.348 176.117 -0.406 0.000 1.075 238 I CA 1.922 62.981 61.300 -0.401 0.000 1.334 238 I CB -0.690 37.240 38.000 -0.116 0.000 1.040 238 I HN -0.045 nan 8.210 nan 0.000 0.405 239 K N 0.362 120.631 120.400 -0.217 0.000 2.057 239 K HA -0.206 4.119 4.320 0.008 0.000 0.207 239 K C 2.174 178.637 176.600 -0.229 0.000 1.049 239 K CA 1.365 57.528 56.287 -0.207 0.000 0.931 239 K CB -0.208 32.230 32.500 -0.104 0.000 0.714 239 K HN 0.422 nan 8.250 nan 0.000 0.440 240 Q N 0.004 119.689 119.800 -0.192 0.000 2.079 240 Q HA -0.105 4.240 4.340 0.008 0.000 0.200 240 Q C 2.092 177.943 176.000 -0.248 0.000 0.974 240 Q CA 1.750 57.457 55.803 -0.161 0.000 0.840 240 Q CB -0.084 28.608 28.738 -0.076 0.000 0.898 240 Q HN 0.282 nan 8.270 nan 0.000 0.430 241 T N 1.888 116.187 114.554 -0.426 0.000 2.737 241 T HA -0.111 4.244 4.350 0.008 0.000 0.265 241 T C 1.933 176.303 174.700 -0.548 0.000 1.038 241 T CA 1.398 63.196 62.100 -0.503 0.000 1.144 241 T CB -0.259 68.102 68.868 -0.846 0.000 0.866 241 T HN 0.459 nan 8.240 nan 0.000 0.434 242 I N 0.009 120.127 120.570 -0.753 0.000 2.676 242 I HA 0.170 4.345 4.170 0.008 0.000 0.259 242 I C 2.562 178.452 176.117 -0.378 0.000 1.194 242 I CA 0.882 61.623 61.300 -0.933 0.000 1.473 242 I CB -0.604 36.632 38.000 -1.273 0.000 1.096 242 I HN 0.093 nan 8.210 nan 0.000 0.443 243 A N 1.757 124.420 122.820 -0.262 0.000 2.067 243 A HA -0.071 4.253 4.320 0.008 0.000 0.219 243 A C 2.009 179.554 177.584 -0.065 0.000 1.158 243 A CA 1.549 53.511 52.037 -0.125 0.000 0.661 243 A CB -0.523 18.415 19.000 -0.104 0.000 0.801 243 A HN 0.659 nan 8.150 nan 0.000 0.452 244 S N -1.319 114.341 115.700 -0.068 0.000 2.809 244 S HA 0.431 4.905 4.470 0.008 0.000 0.248 244 S C -0.240 174.384 174.600 0.038 0.000 1.071 244 S CA -0.689 57.504 58.200 -0.011 0.000 1.059 244 S CB -0.331 62.858 63.200 -0.020 0.000 0.923 244 S HN 0.485 nan 8.310 nan 0.000 0.516 245 N N 0.000 118.765 118.700 0.108 0.000 1.763 245 N HA 0.000 4.745 4.740 0.008 0.000 0.220 245 N CA 0.000 53.187 53.050 0.229 0.000 0.885 245 N CB 0.000 38.680 38.487 0.321 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667