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 1vkf_1_C DATA FIRST_RESID 2 DATA SEQUENCE FKGIIAALWD XDSIGEIEPD VVFLLKSDIL NLKFHLKILK DRGKTVFVDX DATA SEQUENCE DFVNGLGEGE EAILFVKKAG ADGIITIKPK NYVVAKKNGI PAVLRFFALD DATA SEQUENCE SKAVERGIEQ IETLGVDVVE VLPGAVAPKV ARKIPGRTVI AAGLVETEEE DATA SEQUENCE AREILKHVSA ISTSSRILWK XK 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 2 F HA 0.000 nan 4.527 nan 0.000 0.279 2 F C 0.000 175.769 175.800 -0.052 0.000 0.967 2 F CA 0.000 57.963 58.000 -0.061 0.000 1.383 2 F CB 0.000 38.970 39.000 -0.050 0.000 1.145 3 K N 0.488 120.952 120.400 0.107 0.000 2.561 3 K HA 0.797 5.117 4.320 0.000 0.000 0.254 3 K C 0.177 176.780 176.600 0.004 0.000 0.942 3 K CA -0.287 56.025 56.287 0.042 0.000 0.818 3 K CB 1.980 34.494 32.500 0.024 0.000 1.306 3 K HN 1.692 nan 8.250 nan 0.000 0.435 4 G N 2.354 111.150 108.800 -0.006 0.000 2.496 4 G HA2 -0.169 3.791 3.960 0.000 0.000 0.243 4 G HA3 -0.169 3.791 3.960 0.000 0.000 0.243 4 G C -0.753 174.127 174.900 -0.035 0.000 1.176 4 G CA -0.162 44.928 45.100 -0.017 0.000 0.940 4 G HN 0.694 nan 8.290 nan 0.000 0.573 5 I N 1.426 121.971 120.570 -0.042 0.000 2.359 5 I HA 0.537 4.707 4.170 0.000 0.000 0.294 5 I C 0.627 176.659 176.117 -0.141 0.000 0.987 5 I CA -0.601 60.667 61.300 -0.053 0.000 1.225 5 I CB 0.910 38.918 38.000 0.014 0.000 1.366 5 I HN 0.440 nan 8.210 nan 0.000 0.466 6 I N 4.730 125.173 120.570 -0.211 0.000 2.377 6 I HA 0.402 4.572 4.170 0.000 0.000 0.293 6 I C 0.466 176.380 176.117 -0.338 0.000 0.987 6 I CA -0.721 60.363 61.300 -0.360 0.000 1.185 6 I CB 1.893 39.502 38.000 -0.653 0.000 1.341 6 I HN 0.627 nan 8.210 nan 0.000 0.455 7 A N 5.665 128.217 122.820 -0.446 0.000 2.396 7 A HA 0.672 4.992 4.320 0.000 0.000 0.279 7 A C 0.205 177.714 177.584 -0.126 0.000 1.165 7 A CA -0.301 51.444 52.037 -0.486 0.000 0.824 7 A CB 0.117 18.463 19.000 -1.090 0.000 1.100 7 A HN 0.785 nan 8.150 nan 0.000 0.516 8 A N 3.287 126.177 122.820 0.117 0.000 2.309 8 A HA 0.681 5.001 4.320 0.000 0.000 0.298 8 A C -0.375 177.287 177.584 0.130 0.000 1.165 8 A CA -0.369 51.714 52.037 0.076 0.000 0.821 8 A CB 0.321 19.335 19.000 0.024 0.000 1.102 8 A HN 0.839 nan 8.150 nan 0.000 0.500 9 L N 1.813 123.031 121.223 -0.009 0.000 2.376 9 L HA 0.296 4.636 4.340 0.000 0.000 0.275 9 L C -0.172 176.625 176.870 -0.120 0.000 0.987 9 L CA -0.252 54.612 54.840 0.042 0.000 0.828 9 L CB 1.757 43.864 42.059 0.080 0.000 1.249 9 L HN 1.062 nan 8.230 nan 0.000 0.409 10 W N 1.319 122.675 121.300 0.094 0.000 2.770 10 W HA -0.020 4.640 4.660 -0.000 0.000 0.256 10 W C 0.355 176.894 176.519 0.033 0.000 1.291 10 W CA -0.023 57.352 57.345 0.050 0.000 1.396 10 W CB 0.481 29.951 29.460 0.016 0.000 1.114 10 W HN 0.635 nan 8.180 nan 0.000 0.637 14 S N 0.090 115.815 115.700 0.041 0.000 3.631 14 S HA -0.208 4.262 4.470 0.000 0.000 0.366 14 S C 0.078 174.714 174.600 0.061 0.000 0.993 14 S CA 0.288 58.511 58.200 0.038 0.000 1.167 14 S CB -1.400 61.813 63.200 0.021 0.000 0.909 14 S HN 0.354 nan 8.310 nan 0.000 0.478 15 I N 1.094 121.712 120.570 0.081 0.000 2.307 15 I HA 0.479 4.649 4.170 0.000 0.000 0.289 15 I C 1.269 177.448 176.117 0.104 0.000 1.021 15 I CA -0.238 61.137 61.300 0.126 0.000 1.224 15 I CB 1.236 39.312 38.000 0.128 0.000 1.376 15 I HN 0.344 nan 8.210 nan 0.000 0.470 16 G N 5.156 114.027 108.800 0.118 0.000 3.380 16 G HA2 0.239 4.199 3.960 0.000 0.000 0.188 16 G HA3 0.239 4.199 3.960 0.000 0.000 0.188 16 G C -0.145 174.827 174.900 0.120 0.000 1.892 16 G CA -0.311 44.846 45.100 0.095 0.000 0.912 16 G HN 0.582 nan 8.290 nan 0.000 0.609 17 E N -0.172 120.105 120.200 0.128 0.000 2.373 17 E HA 0.402 4.752 4.350 0.000 0.000 0.267 17 E C -0.765 175.960 176.600 0.209 0.000 1.032 17 E CA 0.290 56.768 56.400 0.129 0.000 0.889 17 E CB 1.679 31.445 29.700 0.111 0.000 0.984 17 E HN 0.187 nan 8.360 nan 0.000 0.425 18 I N 2.924 123.551 120.570 0.095 0.000 2.437 18 I HA 0.081 4.252 4.170 0.000 0.000 0.279 18 I C 0.373 176.423 176.117 -0.111 0.000 1.028 18 I CA -0.319 60.943 61.300 -0.062 0.000 1.142 18 I CB 1.336 39.206 38.000 -0.218 0.000 1.266 18 I HN 0.505 nan 8.210 nan 0.000 0.461 19 E N 4.690 124.850 120.200 -0.067 0.000 2.047 19 E HA -0.015 4.335 4.350 0.000 0.000 0.191 19 E C -1.699 174.814 176.600 -0.145 0.000 0.987 19 E CA 0.946 57.316 56.400 -0.050 0.000 0.799 19 E CB -0.912 28.816 29.700 0.047 0.000 0.752 19 E HN 0.453 nan 8.360 nan 0.000 0.449 20 P HA -0.012 nan 4.420 nan 0.000 0.266 20 P C -0.284 176.890 177.300 -0.209 0.000 1.195 20 P CA 0.316 63.254 63.100 -0.271 0.000 0.768 20 P CB 0.586 32.024 31.700 -0.436 0.000 0.838 21 D N 0.499 120.819 120.400 -0.133 0.000 2.277 21 D HA -0.011 4.629 4.640 0.000 0.000 0.208 21 D C 0.353 176.614 176.300 -0.064 0.000 0.962 21 D CA 1.026 54.974 54.000 -0.085 0.000 0.865 21 D CB 0.192 40.958 40.800 -0.056 0.000 0.939 21 D HN 0.090 nan 8.370 nan 0.000 0.510 22 V N 1.385 121.250 119.914 -0.082 0.000 2.459 22 V HA 0.330 4.450 4.120 0.000 0.000 0.295 22 V C 0.105 176.152 176.094 -0.078 0.000 1.029 22 V CA -0.699 61.593 62.300 -0.012 0.000 0.874 22 V CB 2.419 34.249 31.823 0.012 0.000 0.985 22 V HN -0.271 nan 8.190 nan 0.000 0.438 23 V N 4.943 124.892 119.914 0.059 0.000 2.604 23 V HA 0.521 4.641 4.120 0.000 0.000 0.305 23 V C -0.907 175.400 176.094 0.355 0.000 1.043 23 V CA -0.559 61.773 62.300 0.053 0.000 0.888 23 V CB 1.929 33.763 31.823 0.017 0.000 0.995 23 V HN 0.629 nan 8.190 nan 0.000 0.429 24 F N 4.885 124.839 119.950 0.006 0.000 2.332 24 F HA 0.483 5.010 4.527 0.000 0.000 0.368 24 F C -0.070 175.713 175.800 -0.028 0.000 1.110 24 F CA -1.488 56.526 58.000 0.024 0.000 1.087 24 F CB 1.423 40.403 39.000 -0.033 0.000 1.235 24 F HN 0.267 nan 8.300 nan 0.000 0.470 25 L N 5.518 126.838 121.223 0.162 0.000 2.295 25 L HA 0.302 4.642 4.340 0.000 0.000 0.288 25 L C 0.203 177.078 176.870 0.008 0.000 1.079 25 L CA 0.511 55.393 54.840 0.070 0.000 0.830 25 L CB 0.273 42.394 42.059 0.104 0.000 1.200 25 L HN 0.647 nan 8.230 nan 0.000 0.438 26 L N 3.014 124.152 121.223 -0.142 0.000 2.529 26 L HA 0.181 4.521 4.340 0.000 0.000 0.223 26 L C 0.428 177.285 176.870 -0.022 0.000 1.113 26 L CA 0.133 54.801 54.840 -0.287 0.000 0.861 26 L CB -0.247 41.154 42.059 -1.098 0.000 1.012 26 L HN 0.524 nan 8.230 nan 0.000 0.461 27 K N -1.031 119.437 120.400 0.113 0.000 2.542 27 K HA 0.638 4.958 4.320 0.000 0.000 0.259 27 K C -0.901 175.848 176.600 0.248 0.000 0.932 27 K CA -0.229 56.225 56.287 0.279 0.000 0.820 27 K CB 2.451 35.182 32.500 0.385 0.000 1.345 27 K HN 0.025 nan 8.250 nan 0.000 0.432 28 S N 0.958 116.822 115.700 0.275 0.000 3.127 28 S HA 0.631 5.101 4.470 0.000 0.000 0.314 28 S C -2.027 172.719 174.600 0.243 0.000 1.238 28 S CA 0.251 58.643 58.200 0.320 0.000 1.074 28 S CB 1.045 64.457 63.200 0.354 0.000 1.417 28 S HN 1.143 nan 8.310 nan 0.000 0.597 29 D N -0.735 119.778 120.400 0.188 0.000 2.622 29 D HA 0.336 4.976 4.640 0.000 0.000 0.255 29 D C 0.926 177.272 176.300 0.077 0.000 1.246 29 D CA -0.370 53.701 54.000 0.118 0.000 0.795 29 D CB 0.042 40.910 40.800 0.114 0.000 1.369 29 D HN 0.606 nan 8.370 nan 0.000 0.425 30 I N -1.395 119.196 120.570 0.036 0.000 2.614 30 I HA -0.057 4.113 4.170 0.000 0.000 0.258 30 I C 1.186 177.354 176.117 0.085 0.000 1.189 30 I CA 0.663 61.980 61.300 0.028 0.000 1.462 30 I CB -0.451 37.429 38.000 -0.200 0.000 1.092 30 I HN 0.343 nan 8.210 nan 0.000 0.442 31 L N 0.895 122.139 121.223 0.034 0.000 2.095 31 L HA 0.023 4.364 4.340 0.000 0.000 0.204 31 L C 1.965 178.790 176.870 -0.075 0.000 1.080 31 L CA 0.999 55.848 54.840 0.015 0.000 0.759 31 L CB -0.624 41.466 42.059 0.052 0.000 0.914 31 L HN 0.298 nan 8.230 nan 0.000 0.439 32 N N -0.306 118.349 118.700 -0.075 0.000 2.254 32 N HA 0.009 4.749 4.740 0.000 0.000 0.190 32 N C 1.716 176.981 175.510 -0.408 0.000 1.107 32 N CA 0.143 53.092 53.050 -0.169 0.000 0.869 32 N CB 0.542 38.908 38.487 -0.201 0.000 0.983 32 N HN 0.107 nan 8.380 nan 0.000 0.487 33 L N 3.091 124.189 121.223 -0.209 0.000 2.021 33 L HA -0.237 4.103 4.340 0.000 0.000 0.215 33 L C 2.338 179.147 176.870 -0.102 0.000 1.074 33 L CA 1.936 56.733 54.840 -0.072 0.000 0.760 33 L CB -0.562 41.541 42.059 0.073 0.000 0.889 33 L HN 0.169 nan 8.230 nan 0.000 0.433 34 K N -1.801 118.459 120.400 -0.233 0.000 2.097 34 K HA -0.217 4.103 4.320 0.000 0.000 0.206 34 K C 2.043 178.555 176.600 -0.147 0.000 1.049 34 K CA 1.843 57.978 56.287 -0.254 0.000 0.933 34 K CB -0.898 31.360 32.500 -0.404 0.000 0.717 34 K HN 0.247 nan 8.250 nan 0.000 0.442 35 F N 2.143 122.055 119.950 -0.063 0.000 2.113 35 F HA -0.058 4.469 4.527 0.000 0.000 0.297 35 F C 2.364 178.214 175.800 0.083 0.000 1.103 35 F CA 1.222 59.212 58.000 -0.018 0.000 1.248 35 F CB -1.103 37.868 39.000 -0.049 0.000 0.999 35 F HN 0.157 nan 8.300 nan 0.000 0.475 36 H N -0.612 118.595 119.070 0.229 0.000 2.353 36 H HA -0.090 4.466 4.556 0.000 0.000 0.300 36 H C 2.272 177.661 175.328 0.103 0.000 1.090 36 H CA 1.009 57.148 56.048 0.152 0.000 1.327 36 H CB -0.204 29.639 29.762 0.135 0.000 1.383 36 H HN 0.182 nan 8.280 nan 0.000 0.508 37 L N 0.643 121.981 121.223 0.191 0.000 2.056 37 L HA -0.177 4.163 4.340 0.000 0.000 0.207 37 L C 2.581 179.500 176.870 0.082 0.000 1.078 37 L CA 1.228 56.129 54.840 0.102 0.000 0.749 37 L CB -0.254 41.829 42.059 0.039 0.000 0.901 37 L HN 0.203 nan 8.230 nan 0.000 0.433 38 K N 1.006 121.461 120.400 0.092 0.000 2.026 38 K HA -0.182 4.138 4.320 0.000 0.000 0.208 38 K C 2.069 178.722 176.600 0.088 0.000 1.048 38 K CA 1.435 57.771 56.287 0.082 0.000 0.929 38 K CB -0.135 32.429 32.500 0.107 0.000 0.713 38 K HN 0.152 nan 8.250 nan 0.000 0.439 39 I N 1.053 121.695 120.570 0.120 0.000 2.151 39 I HA -0.333 3.837 4.170 0.000 0.000 0.243 39 I C 2.173 178.333 176.117 0.072 0.000 1.080 39 I CA 1.351 62.710 61.300 0.098 0.000 1.339 39 I CB -0.213 37.860 38.000 0.122 0.000 1.039 39 I HN 0.214 nan 8.210 nan 0.000 0.409 40 L N -0.049 121.220 121.223 0.076 0.000 2.109 40 L HA -0.130 4.210 4.340 0.000 0.000 0.207 40 L C 2.519 179.411 176.870 0.037 0.000 1.086 40 L CA 0.920 55.792 54.840 0.053 0.000 0.760 40 L CB -0.497 41.599 42.059 0.061 0.000 0.910 40 L HN 0.125 nan 8.230 nan 0.000 0.437 41 K N -0.180 120.243 120.400 0.038 0.000 2.217 41 K HA -0.103 4.217 4.320 0.000 0.000 0.202 41 K C 1.482 178.094 176.600 0.019 0.000 1.051 41 K CA 0.922 57.222 56.287 0.023 0.000 0.952 41 K CB -0.348 32.161 32.500 0.015 0.000 0.736 41 K HN 0.231 nan 8.250 nan 0.000 0.453 42 D N 0.766 121.182 120.400 0.027 0.000 2.263 42 D HA -0.092 4.548 4.640 0.000 0.000 0.208 42 D C 1.427 177.738 176.300 0.018 0.000 0.971 42 D CA 0.754 54.768 54.000 0.023 0.000 0.867 42 D CB 0.025 40.843 40.800 0.031 0.000 0.929 42 D HN 0.142 nan 8.370 nan 0.000 0.492 43 R N -0.609 119.902 120.500 0.018 0.000 2.320 43 R HA 0.210 4.550 4.340 0.000 0.000 0.211 43 R C 1.065 177.365 176.300 0.001 0.000 0.931 43 R CA 0.438 56.544 56.100 0.010 0.000 1.071 43 R CB 0.407 30.712 30.300 0.008 0.000 1.025 43 R HN 0.087 nan 8.270 nan 0.000 0.495 44 G N 1.529 110.330 108.800 0.002 0.000 2.147 44 G HA2 -0.242 3.718 3.960 0.000 0.000 0.244 44 G HA3 -0.242 3.718 3.960 0.000 0.000 0.244 44 G C -0.254 174.643 174.900 -0.006 0.000 1.005 44 G CA -0.097 45.002 45.100 -0.003 0.000 0.713 44 G HN 0.059 nan 8.290 nan 0.000 0.515 45 K N 0.688 121.088 120.400 -0.000 0.000 2.118 45 K HA 0.566 4.886 4.320 0.000 0.000 0.267 45 K C 0.367 176.984 176.600 0.028 0.000 0.991 45 K CA -0.311 55.978 56.287 0.003 0.000 0.916 45 K CB 1.095 33.594 32.500 -0.001 0.000 1.041 45 K HN 0.101 nan 8.250 nan 0.000 0.455 46 T N 1.489 116.074 114.554 0.052 0.000 2.780 46 T HA 0.317 4.667 4.350 0.000 0.000 0.294 46 T C -0.171 174.646 174.700 0.196 0.000 0.949 46 T CA -0.499 61.665 62.100 0.106 0.000 1.074 46 T CB 0.582 69.529 68.868 0.132 0.000 0.910 46 T HN 0.139 nan 8.240 nan 0.000 0.501 47 V N 4.700 124.721 119.914 0.179 0.000 2.483 47 V HA 0.490 4.610 4.120 0.000 0.000 0.297 47 V C -0.826 175.389 176.094 0.203 0.000 1.027 47 V CA -0.957 61.478 62.300 0.223 0.000 0.855 47 V CB 1.115 33.006 31.823 0.114 0.000 0.995 47 V HN 0.726 nan 8.190 nan 0.000 0.424 48 F N 3.301 123.330 119.950 0.133 0.000 2.421 48 F HA 0.661 5.188 4.527 0.000 0.000 0.337 48 F C 0.202 175.970 175.800 -0.054 0.000 1.105 48 F CA -0.728 57.270 58.000 -0.003 0.000 1.049 48 F CB 1.982 40.880 39.000 -0.170 0.000 1.139 48 F HN 0.179 nan 8.300 nan 0.000 0.479 49 V N 3.325 123.271 119.914 0.053 0.000 2.459 49 V HA 0.241 4.361 4.120 0.000 0.000 0.295 49 V C -0.090 176.017 176.094 0.021 0.000 1.029 49 V CA -0.841 61.486 62.300 0.046 0.000 0.874 49 V CB 1.584 33.434 31.823 0.045 0.000 0.985 49 V HN 0.653 nan 8.190 nan 0.000 0.438 53 F N 1.433 121.444 119.950 0.102 0.000 2.791 53 F HA 0.313 4.840 4.527 0.000 0.000 0.308 53 F C 0.344 176.219 175.800 0.125 0.000 1.138 53 F CA -0.393 57.689 58.000 0.137 0.000 1.294 53 F CB 0.976 40.106 39.000 0.218 0.000 0.975 53 F HN -0.295 nan 8.300 nan 0.000 0.512 54 V N 1.702 121.723 119.914 0.179 0.000 2.372 54 V HA 0.141 4.261 4.120 0.000 0.000 0.261 54 V C 0.144 176.300 176.094 0.103 0.000 1.055 54 V CA -0.785 61.602 62.300 0.145 0.000 0.930 54 V CB -0.150 31.734 31.823 0.102 0.000 1.031 54 V HN 0.176 nan 8.190 nan 0.000 0.479 55 N N 3.974 122.752 118.700 0.130 0.000 2.454 55 N HA 0.258 4.998 4.740 0.000 0.000 0.260 55 N C 1.291 176.822 175.510 0.036 0.000 1.218 55 N CA 1.303 54.410 53.050 0.096 0.000 0.904 55 N CB 1.059 39.612 38.487 0.111 0.000 1.065 55 N HN 1.008 nan 8.380 nan 0.000 0.462 56 G N 0.331 109.134 108.800 0.005 0.000 2.199 56 G HA2 -0.271 3.689 3.960 0.000 0.000 0.254 56 G HA3 -0.271 3.689 3.960 0.000 0.000 0.254 56 G C -0.093 174.745 174.900 -0.102 0.000 0.982 56 G CA 0.015 45.090 45.100 -0.043 0.000 0.632 56 G HN 0.517 nan 8.290 nan 0.000 0.529 57 L N 1.606 122.772 121.223 -0.095 0.000 2.357 57 L HA 0.808 5.149 4.340 0.000 0.000 0.273 57 L C 1.137 177.948 176.870 -0.098 0.000 1.080 57 L CA 0.595 55.352 54.840 -0.138 0.000 0.803 57 L CB 1.295 43.287 42.059 -0.111 0.000 1.174 57 L HN 0.308 nan 8.230 nan 0.000 0.443 58 G N 2.446 111.182 108.800 -0.107 0.000 2.736 58 G HA2 0.529 4.489 3.960 0.000 0.000 0.229 58 G HA3 0.529 4.489 3.960 0.000 0.000 0.229 58 G C -1.000 173.858 174.900 -0.070 0.000 1.380 58 G CA -0.380 44.673 45.100 -0.079 0.000 1.040 58 G HN 0.687 nan 8.290 nan 0.000 0.568 59 E N -1.891 118.275 120.200 -0.057 0.000 2.299 59 E HA 0.660 5.010 4.350 0.000 0.000 0.260 59 E C 0.123 176.701 176.600 -0.038 0.000 0.944 59 E CA -0.563 55.808 56.400 -0.048 0.000 0.815 59 E CB 1.811 31.483 29.700 -0.047 0.000 1.252 59 E HN 1.447 nan 8.360 nan 0.000 0.418 60 G N 0.628 109.410 108.800 -0.030 0.000 2.610 60 G HA2 -0.291 3.669 3.960 0.000 0.000 0.304 60 G HA3 -0.291 3.669 3.960 0.000 0.000 0.304 60 G C 0.370 175.258 174.900 -0.020 0.000 1.309 60 G CA 0.061 45.147 45.100 -0.024 0.000 0.906 60 G HN 0.734 nan 8.290 nan 0.000 0.521 61 E N -0.261 119.928 120.200 -0.017 0.000 2.077 61 E HA -0.134 4.216 4.350 0.000 0.000 0.193 61 E C 2.233 178.831 176.600 -0.002 0.000 0.989 61 E CA 2.014 58.405 56.400 -0.015 0.000 0.800 61 E CB -0.058 29.633 29.700 -0.016 0.000 0.746 61 E HN 0.554 nan 8.360 nan 0.000 0.452 62 E N 0.281 120.482 120.200 0.001 0.000 2.106 62 E HA -0.141 4.209 4.350 0.000 0.000 0.192 62 E C 1.810 178.441 176.600 0.051 0.000 0.984 62 E CA 1.141 57.554 56.400 0.022 0.000 0.806 62 E CB -0.222 29.484 29.700 0.010 0.000 0.750 62 E HN 0.368 nan 8.360 nan 0.000 0.458 63 A N 0.700 123.530 122.820 0.017 0.000 1.902 63 A HA -0.172 4.148 4.320 0.000 0.000 0.217 63 A C 2.238 179.867 177.584 0.075 0.000 1.181 63 A CA 1.262 53.312 52.037 0.023 0.000 0.623 63 A CB -0.670 18.311 19.000 -0.030 0.000 0.818 63 A HN 0.189 nan 8.150 nan 0.000 0.443 64 I N -0.310 120.278 120.570 0.030 0.000 2.179 64 I HA -0.271 3.899 4.170 0.000 0.000 0.242 64 I C 2.380 178.507 176.117 0.016 0.000 1.088 64 I CA 1.204 62.510 61.300 0.010 0.000 1.357 64 I CB -0.338 37.647 38.000 -0.024 0.000 1.051 64 I HN 0.286 nan 8.210 nan 0.000 0.409 65 L N -0.497 120.739 121.223 0.022 0.000 2.083 65 L HA -0.242 4.098 4.340 0.000 0.000 0.209 65 L C 2.559 179.444 176.870 0.024 0.000 1.083 65 L CA 1.341 56.186 54.840 0.008 0.000 0.752 65 L CB -0.610 41.453 42.059 0.007 0.000 0.899 65 L HN 0.212 nan 8.230 nan 0.000 0.433 66 F N 0.257 120.175 119.950 -0.053 0.000 2.095 66 F HA -0.238 4.289 4.527 0.000 0.000 0.298 66 F C 2.272 178.035 175.800 -0.060 0.000 1.104 66 F CA 1.673 59.640 58.000 -0.054 0.000 1.232 66 F CB -0.170 38.801 39.000 -0.048 0.000 0.987 66 F HN -0.258 nan 8.300 nan 0.000 0.475 67 V N 0.080 120.074 119.914 0.133 0.000 2.358 67 V HA -0.298 3.822 4.120 0.000 0.000 0.246 67 V C 2.528 178.567 176.094 -0.091 0.000 1.047 67 V CA 2.133 64.457 62.300 0.040 0.000 1.035 67 V CB -1.008 30.857 31.823 0.069 0.000 0.658 67 V HN 0.354 nan 8.190 nan 0.000 0.452 68 K N 0.083 120.426 120.400 -0.094 0.000 2.026 68 K HA -0.211 4.109 4.320 0.000 0.000 0.208 68 K C 2.184 178.694 176.600 -0.151 0.000 1.048 68 K CA 1.938 58.152 56.287 -0.122 0.000 0.929 68 K CB -0.500 31.938 32.500 -0.103 0.000 0.713 68 K HN 0.626 nan 8.250 nan 0.000 0.439 69 K N -0.341 119.947 120.400 -0.187 0.000 2.211 69 K HA 0.116 4.436 4.320 0.000 0.000 0.203 69 K C 2.216 178.647 176.600 -0.282 0.000 1.050 69 K CA 1.043 57.196 56.287 -0.224 0.000 0.945 69 K CB -0.264 32.088 32.500 -0.247 0.000 0.732 69 K HN 0.402 nan 8.250 nan 0.000 0.451 70 A N 0.064 122.672 122.820 -0.354 0.000 2.119 70 A HA 0.066 4.386 4.320 0.000 0.000 0.217 70 A C 1.487 178.962 177.584 -0.182 0.000 1.153 70 A CA 1.368 53.212 52.037 -0.322 0.000 0.692 70 A CB -0.230 18.569 19.000 -0.336 0.000 0.799 70 A HN 0.427 nan 8.150 nan 0.000 0.458 71 G N -2.919 105.792 108.800 -0.147 0.000 2.227 71 G HA2 0.247 4.207 3.960 0.000 0.000 0.168 71 G HA3 0.247 4.207 3.960 0.000 0.000 0.168 71 G C 0.304 175.150 174.900 -0.090 0.000 1.006 71 G CA 0.025 45.064 45.100 -0.102 0.000 0.684 71 G HN 1.377 nan 8.290 nan 0.000 0.489 72 A N 0.429 123.187 122.820 -0.104 0.000 2.462 72 A HA 0.537 4.857 4.320 0.000 0.000 0.243 72 A C 1.103 178.572 177.584 -0.192 0.000 1.076 72 A CA 0.753 52.716 52.037 -0.124 0.000 0.773 72 A CB 0.316 19.242 19.000 -0.123 0.000 1.010 72 A HN 0.186 nan 8.150 nan 0.000 0.493 73 D N 0.936 121.180 120.400 -0.261 0.000 2.323 73 D HA 0.215 4.855 4.640 0.000 0.000 0.209 73 D C 0.853 176.751 176.300 -0.671 0.000 0.973 73 D CA 1.613 55.396 54.000 -0.362 0.000 0.874 73 D CB 0.432 41.074 40.800 -0.263 0.000 0.930 73 D HN 0.762 nan 8.370 nan 0.000 0.521 74 G N 0.527 108.798 108.800 -0.881 0.000 2.451 74 G HA2 0.450 4.410 3.960 0.000 0.000 0.292 74 G HA3 0.450 4.410 3.960 0.000 0.000 0.292 74 G C -1.759 172.841 174.900 -0.501 0.000 1.427 74 G CA -0.816 43.691 45.100 -0.988 0.000 0.792 74 G HN 0.071 nan 8.290 nan 0.000 0.498 75 I N -2.001 118.475 120.570 -0.157 0.000 2.646 75 I HA 0.856 5.026 4.170 0.000 0.000 0.299 75 I C -0.796 175.380 176.117 0.099 0.000 1.036 75 I CA -1.374 59.918 61.300 -0.014 0.000 1.074 75 I CB 2.062 40.039 38.000 -0.038 0.000 1.258 75 I HN 0.432 nan 8.210 nan 0.000 0.430 76 I N 3.670 124.250 120.570 0.018 0.000 2.441 76 I HA 0.724 4.894 4.170 0.000 0.000 0.295 76 I C 0.067 176.183 176.117 -0.001 0.000 0.994 76 I CA -0.280 61.001 61.300 -0.032 0.000 1.144 76 I CB 2.066 39.957 38.000 -0.182 0.000 1.314 76 I HN 0.828 nan 8.210 nan 0.000 0.445 77 T N 4.373 118.935 114.554 0.014 0.000 2.802 77 T HA 0.422 4.772 4.350 0.000 0.000 0.311 77 T C -0.116 174.562 174.700 -0.036 0.000 1.405 77 T CA -0.386 61.707 62.100 -0.012 0.000 1.016 77 T CB 1.422 70.289 68.868 -0.002 0.000 1.352 77 T HN 0.533 nan 8.240 nan 0.000 0.498 78 I N 1.259 121.778 120.570 -0.084 0.000 3.956 78 I HA 0.395 4.565 4.170 0.000 0.000 0.333 78 I C 0.143 176.177 176.117 -0.139 0.000 1.302 78 I CA -0.088 61.118 61.300 -0.156 0.000 1.122 78 I CB 0.008 37.868 38.000 -0.233 0.000 1.013 78 I HN 0.366 nan 8.210 nan 0.000 0.405 79 K N 1.940 122.289 120.400 -0.086 0.000 2.264 79 K HA 0.272 4.592 4.320 0.000 0.000 0.277 79 K C -1.882 174.701 176.600 -0.029 0.000 1.067 79 K CA -1.659 54.589 56.287 -0.065 0.000 0.900 79 K CB 1.029 33.497 32.500 -0.054 0.000 1.124 79 K HN -0.111 nan 8.250 nan 0.000 0.469 80 P HA -0.278 nan 4.420 nan 0.000 0.216 80 P C 1.315 178.640 177.300 0.041 0.000 1.150 80 P CA 1.486 64.574 63.100 -0.020 0.000 0.843 80 P CB 0.246 31.905 31.700 -0.070 0.000 0.787 81 K N -0.176 120.230 120.400 0.011 0.000 2.097 81 K HA -0.153 4.167 4.320 0.000 0.000 0.205 81 K C 1.929 178.542 176.600 0.022 0.000 1.050 81 K CA 1.730 58.025 56.287 0.014 0.000 0.938 81 K CB -1.862 30.635 32.500 -0.006 0.000 0.718 81 K HN 0.141 nan 8.250 nan 0.000 0.442 82 N N -0.608 118.103 118.700 0.018 0.000 2.120 82 N HA -0.126 4.614 4.740 0.000 0.000 0.188 82 N C 1.691 177.215 175.510 0.024 0.000 1.024 82 N CA 1.596 54.652 53.050 0.009 0.000 0.852 82 N CB -0.511 37.975 38.487 -0.002 0.000 1.003 82 N HN 0.642 nan 8.380 nan 0.000 0.424 83 Y N 1.733 122.011 120.300 -0.037 0.000 2.128 83 Y HA -0.185 4.365 4.550 0.000 0.000 0.284 83 Y C 2.281 178.171 175.900 -0.017 0.000 1.154 83 Y CA 1.307 59.392 58.100 -0.024 0.000 1.149 83 Y CB -0.430 38.010 38.460 -0.033 0.000 0.976 83 Y HN -0.195 nan 8.280 nan 0.000 0.505 84 V N -0.840 119.159 119.914 0.143 0.000 2.332 84 V HA -0.323 3.797 4.120 0.000 0.000 0.248 84 V C 2.294 178.362 176.094 -0.043 0.000 1.055 84 V CA 1.848 64.189 62.300 0.069 0.000 1.038 84 V CB -0.750 31.123 31.823 0.084 0.000 0.651 84 V HN 0.378 nan 8.190 nan 0.000 0.450 85 V N -0.008 119.880 119.914 -0.043 0.000 2.453 85 V HA -0.174 3.946 4.120 0.000 0.000 0.247 85 V C 2.639 178.680 176.094 -0.088 0.000 1.048 85 V CA 1.724 63.993 62.300 -0.052 0.000 1.049 85 V CB -0.963 30.840 31.823 -0.034 0.000 0.672 85 V HN 0.551 nan 8.190 nan 0.000 0.457 86 A N -0.237 122.503 122.820 -0.133 0.000 1.902 86 A HA -0.260 4.060 4.320 0.000 0.000 0.217 86 A C 2.350 179.820 177.584 -0.190 0.000 1.181 86 A CA 2.166 54.106 52.037 -0.161 0.000 0.623 86 A CB -0.480 18.405 19.000 -0.191 0.000 0.818 86 A HN 0.482 nan 8.150 nan 0.000 0.443 87 K N -0.113 120.122 120.400 -0.274 0.000 2.057 87 K HA -0.166 4.154 4.320 0.000 0.000 0.207 87 K C 1.979 178.513 176.600 -0.110 0.000 1.049 87 K CA 1.725 57.877 56.287 -0.224 0.000 0.931 87 K CB -0.172 32.170 32.500 -0.264 0.000 0.714 87 K HN 0.447 nan 8.250 nan 0.000 0.440 88 K N 0.269 120.618 120.400 -0.085 0.000 2.147 88 K HA -0.067 4.253 4.320 0.000 0.000 0.205 88 K C 1.454 178.024 176.600 -0.049 0.000 1.049 88 K CA 1.085 57.342 56.287 -0.050 0.000 0.936 88 K CB -0.015 32.463 32.500 -0.037 0.000 0.722 88 K HN 0.212 nan 8.250 nan 0.000 0.446 89 N N 0.148 118.811 118.700 -0.062 0.000 2.398 89 N HA -0.014 4.726 4.740 0.000 0.000 0.188 89 N C 0.457 175.931 175.510 -0.060 0.000 1.122 89 N CA 0.792 53.808 53.050 -0.056 0.000 0.866 89 N CB 0.908 39.360 38.487 -0.058 0.000 0.970 89 N HN 0.316 nan 8.380 nan 0.000 0.462 90 G N 1.613 110.374 108.800 -0.064 0.000 2.221 90 G HA2 -0.275 3.685 3.960 0.000 0.000 0.265 90 G HA3 -0.275 3.685 3.960 0.000 0.000 0.265 90 G C -0.070 174.787 174.900 -0.070 0.000 1.041 90 G CA -0.034 45.032 45.100 -0.058 0.000 0.807 90 G HN 0.324 nan 8.290 nan 0.000 0.502 91 I N 1.056 121.570 120.570 -0.093 0.000 2.321 91 I HA 0.305 4.475 4.170 0.000 0.000 0.291 91 I C -1.883 174.169 176.117 -0.108 0.000 0.998 91 I CA -2.592 58.642 61.300 -0.110 0.000 1.227 91 I CB 1.718 39.647 38.000 -0.119 0.000 1.368 91 I HN -0.137 nan 8.210 nan 0.000 0.466 92 P HA 0.146 nan 4.420 nan 0.000 0.265 92 P C -0.965 176.385 177.300 0.082 0.000 1.193 92 P CA -0.008 63.118 63.100 0.043 0.000 0.765 92 P CB 0.682 32.433 31.700 0.085 0.000 0.823 93 A N 2.668 125.592 122.820 0.173 0.000 2.515 93 A HA 0.678 4.998 4.320 0.000 0.000 0.298 93 A C -1.322 176.486 177.584 0.374 0.000 1.059 93 A CA -0.574 51.555 52.037 0.153 0.000 0.698 93 A CB 1.477 20.323 19.000 -0.257 0.000 1.289 93 A HN 0.291 nan 8.150 nan 0.000 0.404 94 V N 1.944 122.045 119.914 0.311 0.000 2.531 94 V HA 0.477 4.597 4.120 0.000 0.000 0.301 94 V C -0.886 175.305 176.094 0.162 0.000 1.034 94 V CA -0.471 61.938 62.300 0.181 0.000 0.865 94 V CB 1.474 33.239 31.823 -0.096 0.000 0.995 94 V HN 0.840 nan 8.190 nan 0.000 0.424 95 L N 5.907 127.168 121.223 0.063 0.000 2.275 95 L HA 0.574 4.914 4.340 0.000 0.000 0.288 95 L C 0.391 177.235 176.870 -0.043 0.000 1.046 95 L CA 0.140 54.949 54.840 -0.053 0.000 0.805 95 L CB 0.949 42.823 42.059 -0.308 0.000 1.193 95 L HN 0.573 nan 8.230 nan 0.000 0.426 96 R N 3.962 124.438 120.500 -0.040 0.000 2.539 96 R HA 0.391 4.731 4.340 0.000 0.000 0.275 96 R C -1.233 175.045 176.300 -0.037 0.000 1.077 96 R CA -0.174 55.920 56.100 -0.009 0.000 1.097 96 R CB 0.738 31.025 30.300 -0.021 0.000 1.018 96 R HN 0.506 nan 8.270 nan 0.000 0.483 97 F N 3.711 123.583 119.950 -0.130 0.000 2.653 97 F HA 0.345 4.872 4.527 0.000 0.000 0.327 97 F C -1.759 174.098 175.800 0.096 0.000 1.195 97 F CA -1.867 56.073 58.000 -0.101 0.000 0.993 97 F CB 0.935 39.906 39.000 -0.049 0.000 1.259 97 F HN 0.309 nan 8.300 nan 0.000 0.478 98 F N 5.327 125.530 119.950 0.423 0.000 2.350 98 F HA 0.547 5.074 4.527 0.000 0.000 0.365 98 F C 0.662 176.521 175.800 0.099 0.000 1.122 98 F CA -1.408 56.699 58.000 0.179 0.000 1.139 98 F CB 0.853 39.946 39.000 0.155 0.000 1.220 98 F HN 0.579 nan 8.300 nan 0.000 0.499 99 A N 5.763 128.616 122.820 0.055 0.000 2.910 99 A HA 0.514 4.834 4.320 0.000 0.000 0.316 99 A C 0.702 178.276 177.584 -0.016 0.000 1.493 99 A CA -0.193 51.774 52.037 -0.118 0.000 1.150 99 A CB -0.416 18.372 19.000 -0.354 0.000 1.159 99 A HN 0.880 nan 8.150 nan 0.000 0.526 100 L N 0.426 121.681 121.223 0.053 0.000 2.357 100 L HA 0.224 4.564 4.340 0.000 0.000 0.211 100 L C 0.451 177.334 176.870 0.021 0.000 1.075 100 L CA 0.739 55.598 54.840 0.033 0.000 0.830 100 L CB 0.090 42.184 42.059 0.057 0.000 0.996 100 L HN 0.867 nan 8.230 nan 0.000 0.467 101 D N -4.074 116.348 120.400 0.036 0.000 2.639 101 D HA 0.082 4.722 4.640 0.000 0.000 0.271 101 D C 0.561 176.883 176.300 0.037 0.000 1.254 101 D CA -0.019 53.998 54.000 0.028 0.000 0.810 101 D CB 0.835 41.655 40.800 0.033 0.000 1.351 101 D HN -0.133 nan 8.370 nan 0.000 0.427 102 S N -0.039 115.677 115.700 0.027 0.000 2.423 102 S HA -0.154 4.316 4.470 0.000 0.000 0.231 102 S C 1.336 175.964 174.600 0.046 0.000 1.014 102 S CA 0.604 58.821 58.200 0.029 0.000 0.965 102 S CB -0.407 62.803 63.200 0.017 0.000 0.785 102 S HN 0.472 nan 8.310 nan 0.000 0.495 103 K N 1.543 121.971 120.400 0.047 0.000 2.031 103 K HA 0.161 4.481 4.320 0.000 0.000 0.205 103 K C 2.643 179.289 176.600 0.077 0.000 1.049 103 K CA 1.009 57.327 56.287 0.052 0.000 0.939 103 K CB -0.583 31.941 32.500 0.040 0.000 0.717 103 K HN 0.456 nan 8.250 nan 0.000 0.438 104 A N 1.359 124.238 122.820 0.098 0.000 1.917 104 A HA -0.157 4.163 4.320 0.000 0.000 0.219 104 A C 2.406 180.136 177.584 0.243 0.000 1.182 104 A CA 1.668 53.796 52.037 0.153 0.000 0.633 104 A CB -0.794 18.311 19.000 0.175 0.000 0.819 104 A HN 0.075 nan 8.150 nan 0.000 0.448 105 V N -0.062 119.986 119.914 0.225 0.000 2.307 105 V HA -0.263 3.857 4.120 0.000 0.000 0.245 105 V C 2.430 178.682 176.094 0.262 0.000 1.045 105 V CA 2.234 64.720 62.300 0.310 0.000 1.024 105 V CB -0.859 31.030 31.823 0.110 0.000 0.651 105 V HN 0.628 nan 8.190 nan 0.000 0.449 106 E N -0.014 120.266 120.200 0.134 0.000 2.038 106 E HA -0.245 4.105 4.350 0.000 0.000 0.195 106 E C 2.502 179.133 176.600 0.053 0.000 1.000 106 E CA 1.438 57.887 56.400 0.082 0.000 0.803 106 E CB -0.216 29.514 29.700 0.050 0.000 0.750 106 E HN 0.527 nan 8.360 nan 0.000 0.448 107 R N -0.093 120.432 120.500 0.042 0.000 2.091 107 R HA -0.110 4.230 4.340 0.000 0.000 0.238 107 R C 2.503 178.754 176.300 -0.082 0.000 1.136 107 R CA 1.176 57.270 56.100 -0.010 0.000 0.959 107 R CB -0.495 29.803 30.300 -0.003 0.000 0.856 107 R HN 0.210 nan 8.270 nan 0.000 0.437 108 G N 1.160 109.887 108.800 -0.122 0.000 2.408 108 G HA2 -0.204 3.756 3.960 0.000 0.000 0.217 108 G HA3 -0.204 3.756 3.960 0.000 0.000 0.217 108 G C 1.470 176.138 174.900 -0.386 0.000 1.150 108 G CA 0.412 45.217 45.100 -0.492 0.000 0.776 108 G HN 0.147 nan 8.290 nan 0.000 0.542 109 I N 1.316 121.842 120.570 -0.074 0.000 2.163 109 I HA -0.113 4.057 4.170 0.000 0.000 0.243 109 I C 3.334 179.415 176.117 -0.061 0.000 1.085 109 I CA 1.749 63.047 61.300 -0.004 0.000 1.347 109 I CB -0.395 37.657 38.000 0.087 0.000 1.044 109 I HN 0.374 nan 8.210 nan 0.000 0.408 110 E N 0.562 120.729 120.200 -0.056 0.000 2.110 110 E HA -0.317 4.033 4.350 0.000 0.000 0.193 110 E C 2.035 178.589 176.600 -0.077 0.000 0.988 110 E CA 1.545 57.915 56.400 -0.049 0.000 0.804 110 E CB -0.836 28.843 29.700 -0.034 0.000 0.745 110 E HN 0.703 nan 8.360 nan 0.000 0.458 111 Q N -0.601 119.126 119.800 -0.122 0.000 2.079 111 Q HA -0.037 4.303 4.340 0.000 0.000 0.200 111 Q C 2.329 178.233 176.000 -0.159 0.000 0.974 111 Q CA 1.396 57.114 55.803 -0.142 0.000 0.840 111 Q CB -0.247 28.380 28.738 -0.185 0.000 0.898 111 Q HN 0.624 nan 8.270 nan 0.000 0.430 112 I N 0.786 121.238 120.570 -0.196 0.000 2.208 112 I HA -0.285 3.885 4.170 0.000 0.000 0.245 112 I C 2.106 178.163 176.117 -0.099 0.000 1.097 112 I CA 1.510 62.702 61.300 -0.180 0.000 1.363 112 I CB -0.143 37.759 38.000 -0.164 0.000 1.051 112 I HN 0.327 nan 8.210 nan 0.000 0.413 113 E N -0.146 120.015 120.200 -0.066 0.000 2.072 113 E HA -0.156 4.194 4.350 0.000 0.000 0.190 113 E C 2.160 178.744 176.600 -0.027 0.000 0.982 113 E CA 1.625 58.006 56.400 -0.032 0.000 0.803 113 E CB -0.064 29.625 29.700 -0.019 0.000 0.755 113 E HN 0.402 nan 8.360 nan 0.000 0.453 114 T N 1.398 115.930 114.554 -0.036 0.000 2.708 114 T HA -0.094 4.256 4.350 0.000 0.000 0.266 114 T C 1.789 176.479 174.700 -0.018 0.000 1.037 114 T CA 0.902 62.987 62.100 -0.026 0.000 1.146 114 T CB -0.097 68.750 68.868 -0.034 0.000 0.865 114 T HN 0.078 nan 8.240 nan 0.000 0.435 115 L N 0.233 121.438 121.223 -0.031 0.000 2.554 115 L HA 0.251 4.591 4.340 0.000 0.000 0.226 115 L C 1.558 178.446 176.870 0.031 0.000 1.137 115 L CA 0.229 55.066 54.840 -0.005 0.000 0.863 115 L CB -0.509 41.533 42.059 -0.027 0.000 0.985 115 L HN 0.475 nan 8.230 nan 0.000 0.451 116 G N 1.183 109.990 108.800 0.011 0.000 2.326 116 G HA2 -0.221 3.739 3.960 0.000 0.000 0.286 116 G HA3 -0.221 3.739 3.960 0.000 0.000 0.286 116 G C -0.103 174.845 174.900 0.080 0.000 1.096 116 G CA -0.114 45.012 45.100 0.044 0.000 1.003 116 G HN 0.082 nan 8.290 nan 0.000 0.503 117 V N 0.786 120.677 119.914 -0.039 0.000 2.408 117 V HA 0.211 4.331 4.120 0.000 0.000 0.267 117 V C 1.114 177.192 176.094 -0.027 0.000 1.047 117 V CA 0.149 62.336 62.300 -0.188 0.000 0.937 117 V CB 1.352 32.868 31.823 -0.511 0.000 0.999 117 V HN 0.468 nan 8.190 nan 0.000 0.472 118 D N 2.957 123.442 120.400 0.141 0.000 2.301 118 D HA 0.068 4.708 4.640 0.000 0.000 0.206 118 D C 0.154 176.531 176.300 0.128 0.000 0.979 118 D CA 0.993 55.077 54.000 0.139 0.000 0.874 118 D CB 1.225 42.134 40.800 0.181 0.000 0.968 118 D HN 0.393 nan 8.370 nan 0.000 0.510 119 V N 1.821 121.820 119.914 0.142 0.000 2.525 119 V HA 0.316 4.436 4.120 0.000 0.000 0.299 119 V C -0.191 175.911 176.094 0.014 0.000 1.034 119 V CA -0.766 61.593 62.300 0.099 0.000 0.863 119 V CB 2.496 34.419 31.823 0.167 0.000 0.999 119 V HN -0.253 nan 8.190 nan 0.000 0.423 120 V N 3.350 123.260 119.914 -0.007 0.000 2.656 120 V HA 0.496 4.616 4.120 0.000 0.000 0.307 120 V C -0.250 175.852 176.094 0.015 0.000 1.051 120 V CA -0.658 61.649 62.300 0.012 0.000 0.893 120 V CB 2.104 33.981 31.823 0.090 0.000 0.999 120 V HN 0.955 nan 8.190 nan 0.000 0.426 121 E N 3.057 123.280 120.200 0.038 0.000 2.109 121 E HA 0.563 4.913 4.350 0.000 0.000 0.278 121 E C -1.498 175.166 176.600 0.108 0.000 0.954 121 E CA -0.381 56.055 56.400 0.059 0.000 0.779 121 E CB 1.731 31.482 29.700 0.084 0.000 1.093 121 E HN 0.510 nan 8.360 nan 0.000 0.401 122 V N 6.076 126.026 119.914 0.059 0.000 2.398 122 V HA 0.387 4.507 4.120 0.000 0.000 0.286 122 V C -0.405 175.711 176.094 0.037 0.000 1.026 122 V CA -0.656 61.646 62.300 0.003 0.000 0.868 122 V CB 1.203 32.948 31.823 -0.131 0.000 0.982 122 V HN 0.590 nan 8.190 nan 0.000 0.443 123 L N 7.593 128.872 121.223 0.093 0.000 2.381 123 L HA 0.660 5.000 4.340 0.000 0.000 0.268 123 L C -2.316 174.581 176.870 0.045 0.000 0.997 123 L CA -1.533 53.370 54.840 0.106 0.000 0.818 123 L CB 2.356 44.542 42.059 0.213 0.000 1.310 123 L HN 0.422 nan 8.230 nan 0.000 0.416 124 P HA 0.124 nan 4.420 nan 0.000 0.276 124 P C 0.553 177.852 177.300 -0.001 0.000 1.261 124 P CA -0.389 62.716 63.100 0.008 0.000 0.800 124 P CB 0.887 32.581 31.700 -0.010 0.000 1.066 125 G N 0.526 109.333 108.800 0.011 0.000 2.450 125 G HA2 -0.263 3.697 3.960 0.000 0.000 0.220 125 G HA3 -0.263 3.697 3.960 0.000 0.000 0.220 125 G C 1.618 176.514 174.900 -0.006 0.000 1.130 125 G CA 0.934 46.038 45.100 0.006 0.000 0.760 125 G HN 0.611 nan 8.290 nan 0.000 0.557 126 A N 0.318 123.132 122.820 -0.010 0.000 2.024 126 A HA 0.088 4.408 4.320 0.000 0.000 0.220 126 A C 2.399 179.963 177.584 -0.034 0.000 1.164 126 A CA 2.171 54.199 52.037 -0.015 0.000 0.643 126 A CB -0.386 18.605 19.000 -0.016 0.000 0.806 126 A HN 1.014 nan 8.150 nan 0.000 0.451 127 V N -4.602 115.283 119.914 -0.048 0.000 3.578 127 V HA 0.555 4.675 4.120 0.000 0.000 0.290 127 V C 1.912 177.948 176.094 -0.096 0.000 1.376 127 V CA 0.655 62.910 62.300 -0.074 0.000 1.083 127 V CB -0.603 31.172 31.823 -0.081 0.000 0.911 127 V HN 0.402 nan 8.190 nan 0.000 0.433 128 A N 1.548 124.324 122.820 -0.074 0.000 1.940 128 A HA 0.025 4.345 4.320 0.000 0.000 0.219 128 A C 0.561 178.109 177.584 -0.061 0.000 1.176 128 A CA 2.165 54.158 52.037 -0.074 0.000 0.631 128 A CB -1.737 17.242 19.000 -0.034 0.000 0.814 128 A HN 0.621 nan 8.150 nan 0.000 0.446 129 P HA -0.155 nan 4.420 nan 0.000 0.216 129 P C 1.144 178.365 177.300 -0.131 0.000 1.150 129 P CA 1.544 64.587 63.100 -0.096 0.000 0.837 129 P CB -0.055 31.517 31.700 -0.213 0.000 0.786 130 K N -0.684 119.641 120.400 -0.125 0.000 2.057 130 K HA -0.083 4.237 4.320 0.000 0.000 0.207 130 K C 1.970 178.523 176.600 -0.079 0.000 1.049 130 K CA 1.237 57.462 56.287 -0.103 0.000 0.931 130 K CB -0.935 31.509 32.500 -0.092 0.000 0.714 130 K HN -0.019 nan 8.250 nan 0.000 0.440 131 V N 1.263 121.118 119.914 -0.098 0.000 2.358 131 V HA -0.237 3.883 4.120 0.000 0.000 0.246 131 V C 2.304 178.386 176.094 -0.021 0.000 1.047 131 V CA 1.984 64.232 62.300 -0.087 0.000 1.035 131 V CB -0.642 31.053 31.823 -0.212 0.000 0.658 131 V HN 0.372 nan 8.190 nan 0.000 0.452 132 A N 0.062 122.870 122.820 -0.020 0.000 1.908 132 A HA -0.224 4.096 4.320 0.000 0.000 0.218 132 A C 2.500 180.097 177.584 0.023 0.000 1.181 132 A CA 2.037 54.084 52.037 0.016 0.000 0.627 132 A CB -0.549 18.469 19.000 0.030 0.000 0.818 132 A HN 0.403 nan 8.150 nan 0.000 0.445 133 R N -0.551 119.951 120.500 0.004 0.000 2.159 133 R HA -0.043 4.297 4.340 0.000 0.000 0.237 133 R C 1.999 178.308 176.300 0.014 0.000 1.131 133 R CA 1.807 57.911 56.100 0.007 0.000 0.982 133 R CB -0.726 29.561 30.300 -0.020 0.000 0.868 133 R HN 0.755 nan 8.270 nan 0.000 0.453 134 K N 0.001 120.411 120.400 0.016 0.000 2.393 134 K HA 0.241 4.561 4.320 0.000 0.000 0.193 134 K C 0.778 177.402 176.600 0.039 0.000 1.026 134 K CA 0.477 56.781 56.287 0.027 0.000 1.064 134 K CB 0.470 32.987 32.500 0.030 0.000 0.833 134 K HN 0.423 nan 8.250 nan 0.000 0.521 135 I N -0.892 119.704 120.570 0.044 0.000 2.956 135 I HA 0.346 4.516 4.170 0.000 0.000 0.311 135 I C -2.736 173.406 176.117 0.041 0.000 1.436 135 I CA -2.380 58.948 61.300 0.046 0.000 0.872 135 I CB 0.542 38.579 38.000 0.063 0.000 2.099 135 I HN -0.285 nan 8.210 nan 0.000 0.624 136 P HA 0.141 nan 4.420 nan 0.000 0.268 136 P C 1.063 178.385 177.300 0.037 0.000 1.205 136 P CA 1.156 64.278 63.100 0.037 0.000 0.771 136 P CB 1.142 32.861 31.700 0.032 0.000 0.858 137 G N 2.024 110.848 108.800 0.040 0.000 2.176 137 G HA2 -0.231 3.729 3.960 0.000 0.000 0.253 137 G HA3 -0.231 3.729 3.960 0.000 0.000 0.253 137 G C 0.171 175.100 174.900 0.049 0.000 0.979 137 G CA -0.242 44.883 45.100 0.041 0.000 0.641 137 G HN 0.630 nan 8.290 nan 0.000 0.530 138 R N 0.385 120.915 120.500 0.050 0.000 2.532 138 R HA 0.560 4.900 4.340 0.000 0.000 0.295 138 R C -0.445 175.892 176.300 0.062 0.000 0.968 138 R CA -0.460 55.674 56.100 0.057 0.000 0.916 138 R CB 1.166 31.495 30.300 0.048 0.000 1.124 138 R HN 0.110 nan 8.270 nan 0.000 0.463 139 T N 2.331 116.930 114.554 0.077 0.000 2.779 139 T HA 0.161 4.511 4.350 0.000 0.000 0.296 139 T C 0.001 174.723 174.700 0.037 0.000 0.938 139 T CA -0.202 61.943 62.100 0.076 0.000 1.119 139 T CB 0.600 69.549 68.868 0.134 0.000 0.891 139 T HN 0.135 nan 8.240 nan 0.000 0.526 140 V N 5.784 125.712 119.914 0.024 0.000 2.435 140 V HA 0.463 4.583 4.120 0.000 0.000 0.290 140 V C 0.092 176.169 176.094 -0.029 0.000 1.030 140 V CA -0.817 61.486 62.300 0.005 0.000 0.881 140 V CB 1.415 33.249 31.823 0.019 0.000 0.983 140 V HN 0.763 nan 8.190 nan 0.000 0.445 141 I N 4.028 124.560 120.570 -0.063 0.000 2.354 141 I HA 0.657 4.827 4.170 0.000 0.000 0.292 141 I C 0.517 176.618 176.117 -0.026 0.000 0.989 141 I CA -0.382 60.869 61.300 -0.081 0.000 1.188 141 I CB 1.715 39.623 38.000 -0.154 0.000 1.342 141 I HN 0.670 nan 8.210 nan 0.000 0.457 142 A N 5.302 128.110 122.820 -0.019 0.000 2.327 142 A HA 0.902 5.222 4.320 0.000 0.000 0.283 142 A C -0.237 177.357 177.584 0.017 0.000 1.127 142 A CA -0.255 51.784 52.037 0.003 0.000 0.810 142 A CB 0.803 19.806 19.000 0.005 0.000 1.066 142 A HN 0.875 nan 8.150 nan 0.000 0.492 143 A N 0.763 123.610 122.820 0.046 0.000 2.589 143 A HA 0.858 5.178 4.320 0.000 0.000 0.296 143 A C -0.053 177.582 177.584 0.084 0.000 1.062 143 A CA 0.067 52.148 52.037 0.073 0.000 0.686 143 A CB 0.991 20.057 19.000 0.110 0.000 1.282 143 A HN 2.809 nan 8.150 nan 0.000 0.404 144 G N 0.237 109.089 108.800 0.087 0.000 3.444 144 G HA2 0.380 4.340 3.960 0.000 0.000 0.685 144 G HA3 0.380 4.340 3.960 0.000 0.000 0.685 144 G C -0.011 174.916 174.900 0.046 0.000 1.145 144 G CA -0.270 44.878 45.100 0.080 0.000 0.973 144 G HN 2.164 nan 8.290 nan 0.000 0.525 145 L N -1.099 120.150 121.223 0.042 0.000 4.040 145 L HA -0.219 4.121 4.340 0.000 0.000 0.410 145 L C 0.943 177.822 176.870 0.016 0.000 1.187 145 L CA 0.588 55.440 54.840 0.020 0.000 0.956 145 L CB -1.671 40.391 42.059 0.004 0.000 2.022 145 L HN 0.744 nan 8.230 nan 0.000 0.897 146 V N 0.538 120.468 119.914 0.026 0.000 2.372 146 V HA 0.072 4.192 4.120 0.000 0.000 0.261 146 V C 1.344 177.447 176.094 0.015 0.000 1.055 146 V CA 0.287 62.600 62.300 0.021 0.000 0.930 146 V CB 1.279 33.119 31.823 0.028 0.000 1.031 146 V HN 0.283 nan 8.190 nan 0.000 0.479 147 E N 2.106 122.310 120.200 0.006 0.000 2.372 147 E HA 0.075 4.425 4.350 0.000 0.000 0.201 147 E C 0.825 177.422 176.600 -0.005 0.000 0.938 147 E CA 0.450 56.848 56.400 -0.003 0.000 0.944 147 E CB 0.826 30.521 29.700 -0.008 0.000 0.937 147 E HN 0.828 nan 8.360 nan 0.000 0.495 148 T N -2.429 112.125 114.554 0.000 0.000 2.930 148 T HA 0.255 4.605 4.350 0.000 0.000 0.290 148 T C 0.726 175.430 174.700 0.006 0.000 1.052 148 T CA -0.826 61.274 62.100 -0.000 0.000 1.017 148 T CB 2.114 70.981 68.868 -0.001 0.000 1.137 148 T HN -0.056 nan 8.240 nan 0.000 0.511 149 E N 0.058 120.261 120.200 0.006 0.000 2.204 149 E HA -0.185 4.165 4.350 0.000 0.000 0.195 149 E C 1.412 178.018 176.600 0.010 0.000 0.990 149 E CA 1.265 57.671 56.400 0.010 0.000 0.821 149 E CB 0.024 29.729 29.700 0.009 0.000 0.750 149 E HN 0.732 nan 8.360 nan 0.000 0.477 150 E N 0.676 120.881 120.200 0.008 0.000 2.072 150 E HA -0.149 4.201 4.350 0.000 0.000 0.191 150 E C 1.837 178.445 176.600 0.013 0.000 0.985 150 E CA 1.226 57.631 56.400 0.009 0.000 0.801 150 E CB 0.017 29.721 29.700 0.007 0.000 0.750 150 E HN 0.317 nan 8.360 nan 0.000 0.452 151 E N 0.157 120.364 120.200 0.012 0.000 2.051 151 E HA -0.180 4.170 4.350 0.000 0.000 0.192 151 E C 2.043 178.656 176.600 0.021 0.000 0.991 151 E CA 1.005 57.414 56.400 0.016 0.000 0.799 151 E CB -0.156 29.551 29.700 0.012 0.000 0.748 151 E HN 0.269 nan 8.360 nan 0.000 0.449 152 A N 1.334 124.165 122.820 0.019 0.000 1.902 152 A HA -0.189 4.131 4.320 0.000 0.000 0.217 152 A C 2.058 179.651 177.584 0.016 0.000 1.181 152 A CA 1.307 53.356 52.037 0.020 0.000 0.623 152 A CB -0.387 18.626 19.000 0.021 0.000 0.818 152 A HN 0.070 nan 8.150 nan 0.000 0.443 153 R N -0.836 119.671 120.500 0.012 0.000 2.096 153 R HA -0.164 4.176 4.340 0.000 0.000 0.235 153 R C 2.265 178.565 176.300 0.000 0.000 1.127 153 R CA 1.564 57.665 56.100 0.002 0.000 0.968 153 R CB -0.219 30.081 30.300 0.001 0.000 0.861 153 R HN 0.652 nan 8.270 nan 0.000 0.440 154 E N 1.210 121.422 120.200 0.020 0.000 2.072 154 E HA -0.137 4.213 4.350 0.000 0.000 0.191 154 E C 1.725 178.379 176.600 0.091 0.000 0.985 154 E CA 1.295 57.723 56.400 0.047 0.000 0.801 154 E CB -0.179 29.556 29.700 0.059 0.000 0.750 154 E HN 0.282 nan 8.360 nan 0.000 0.452 155 I N 0.113 120.730 120.570 0.078 0.000 2.226 155 I HA -0.230 3.940 4.170 0.000 0.000 0.245 155 I C 2.030 178.191 176.117 0.073 0.000 1.100 155 I CA 0.855 62.216 61.300 0.102 0.000 1.374 155 I CB -0.156 37.876 38.000 0.054 0.000 1.057 155 I HN 0.141 nan 8.210 nan 0.000 0.413 156 L N 0.424 121.656 121.223 0.015 0.000 2.549 156 L HA -0.133 4.207 4.340 0.000 0.000 0.229 156 L C 2.154 178.977 176.870 -0.079 0.000 1.158 156 L CA 0.779 55.609 54.840 -0.017 0.000 0.842 156 L CB -0.466 41.584 42.059 -0.014 0.000 0.952 156 L HN 0.165 nan 8.230 nan 0.000 0.452 157 K N -0.870 119.423 120.400 -0.177 0.000 2.211 157 K HA -0.094 4.226 4.320 0.000 0.000 0.203 157 K C 1.409 177.707 176.600 -0.504 0.000 1.050 157 K CA 0.914 56.955 56.287 -0.409 0.000 0.945 157 K CB 0.019 32.121 32.500 -0.664 0.000 0.732 157 K HN 0.474 nan 8.250 nan 0.000 0.451 158 H N -1.486 117.584 119.070 -0.000 0.000 3.255 158 H HA 0.134 4.690 4.556 0.000 0.000 0.256 158 H C 0.432 175.760 175.328 0.001 0.000 1.049 158 H CA 0.206 56.254 56.048 -0.000 0.000 1.202 158 H CB 0.799 30.559 29.762 -0.004 0.000 1.497 158 H HN -0.003 nan 8.280 nan 0.000 0.503 159 V N -1.621 118.346 119.914 0.088 0.000 3.102 159 V HA 0.462 4.582 4.120 0.000 0.000 0.312 159 V C 0.813 176.923 176.094 0.027 0.000 1.135 159 V CA -0.699 61.632 62.300 0.053 0.000 1.022 159 V CB 2.356 34.203 31.823 0.041 0.000 1.056 159 V HN -0.030 nan 8.190 nan 0.000 0.436 160 S N 1.230 116.946 115.700 0.026 0.000 2.387 160 S HA 0.496 4.966 4.470 0.000 0.000 0.226 160 S C 0.715 175.326 174.600 0.018 0.000 1.026 160 S CA 1.210 59.429 58.200 0.033 0.000 0.972 160 S CB -0.079 63.161 63.200 0.067 0.000 0.814 160 S HN 1.644 nan 8.310 nan 0.000 0.477 161 A N 0.076 122.891 122.820 -0.008 0.000 2.609 161 A HA 0.768 5.088 4.320 0.000 0.000 0.291 161 A C -1.619 175.930 177.584 -0.058 0.000 1.096 161 A CA -0.701 51.313 52.037 -0.037 0.000 0.684 161 A CB 0.944 19.911 19.000 -0.055 0.000 1.282 161 A HN 0.200 nan 8.150 nan 0.000 0.412 162 I N 0.968 121.499 120.570 -0.066 0.000 2.465 162 I HA 0.466 4.636 4.170 0.000 0.000 0.291 162 I C 0.206 176.261 176.117 -0.103 0.000 1.014 162 I CA -0.527 60.739 61.300 -0.056 0.000 1.093 162 I CB 2.183 40.177 38.000 -0.010 0.000 1.267 162 I HN 0.555 nan 8.210 nan 0.000 0.431 163 S N 4.169 119.803 115.700 -0.110 0.000 2.462 163 S HA 0.693 5.163 4.470 0.000 0.000 0.294 163 S C -0.560 174.047 174.600 0.011 0.000 1.144 163 S CA -0.185 57.928 58.200 -0.145 0.000 1.088 163 S CB 1.089 64.161 63.200 -0.213 0.000 1.009 163 S HN 0.735 nan 8.310 nan 0.000 0.484 164 T N 1.443 116.049 114.554 0.087 0.000 2.942 164 T HA 0.389 4.739 4.350 0.000 0.000 0.327 164 T C 0.458 175.350 174.700 0.321 0.000 1.360 164 T CA -0.077 62.124 62.100 0.169 0.000 1.055 164 T CB 1.096 70.048 68.868 0.140 0.000 1.261 164 T HN 0.730 nan 8.240 nan 0.000 0.485 165 S N 1.920 117.751 115.700 0.218 0.000 2.575 165 S HA 0.217 4.687 4.470 0.000 0.000 0.215 165 S C 0.992 175.460 174.600 -0.220 0.000 0.966 165 S CA 0.052 58.364 58.200 0.187 0.000 0.911 165 S CB 0.033 63.356 63.200 0.205 0.000 0.780 165 S HN 0.716 nan 8.310 nan 0.000 0.514 166 S N 1.402 116.975 115.700 -0.213 0.000 2.466 166 S HA 0.267 4.737 4.470 0.000 0.000 0.286 166 S C 1.119 175.216 174.600 -0.839 0.000 1.221 166 S CA -0.595 57.378 58.200 -0.379 0.000 1.091 166 S CB 0.281 63.386 63.200 -0.159 0.000 0.956 166 S HN 0.399 nan 8.310 nan 0.000 0.501 167 R N 4.138 124.062 120.500 -0.960 0.000 2.200 167 R HA 0.043 4.383 4.340 0.000 0.000 0.234 167 R C 1.659 177.766 176.300 -0.322 0.000 1.127 167 R CA 1.412 56.960 56.100 -0.919 0.000 0.989 167 R CB -0.487 29.450 30.300 -0.605 0.000 0.869 167 R HN 0.746 nan 8.270 nan 0.000 0.459 168 I N -0.296 120.140 120.570 -0.225 0.000 2.202 168 I HA -0.240 3.930 4.170 0.000 0.000 0.242 168 I C 1.717 177.828 176.117 -0.010 0.000 1.091 168 I CA 1.158 62.409 61.300 -0.082 0.000 1.368 168 I CB -0.170 37.788 38.000 -0.070 0.000 1.058 168 I HN 0.073 nan 8.210 nan 0.000 0.410 169 L N -0.975 120.245 121.223 -0.006 0.000 2.217 169 L HA -0.156 4.184 4.340 0.000 0.000 0.211 169 L C 2.287 179.284 176.870 0.212 0.000 1.107 169 L CA 0.692 55.583 54.840 0.085 0.000 0.783 169 L CB -0.608 41.502 42.059 0.085 0.000 0.919 169 L HN 0.366 nan 8.230 nan 0.000 0.442 170 W N 1.239 122.532 121.300 -0.012 0.000 2.331 170 W HA -0.128 4.532 4.660 -0.000 0.000 0.291 170 W C 1.542 178.054 176.519 -0.011 0.000 1.214 170 W CA 0.324 57.661 57.345 -0.014 0.000 1.228 170 W CB -0.692 28.762 29.460 -0.009 0.000 1.135 170 W HN 0.083 nan 8.180 nan 0.000 0.537 173 K N 0.000 120.413 120.400 0.022 0.000 2.780 173 K HA 0.000 4.320 4.320 0.000 0.000 0.191 173 K CA 0.000 56.295 56.287 0.014 0.000 0.838 173 K CB 0.000 32.505 32.500 0.009 0.000 1.064 173 K HN 0.000 nan 8.250 nan 0.000 0.543