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 3m9d_1_O DATA FIRST_RESID 52 DATA SEQUENCE SARDIHQLEA RIDSLAARNS KLMETLKEAR QQLLALREEV DRLGQPPSGY DATA SEQUENCE GVLLATHDDD TVDVFTSGRK MRLTCSPNID AASLKKGQTV RLNEALTVVE DATA SEQUENCE AGTFEAVGEI STLREILADG HRALVVGHAD EERVVWLADP LIAEDLPDGL DATA SEQUENCE PEALNDDTRP RKLRPGDSLL VDTKAGYAFE RIPLVP 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 52 S HA 0.000 nan 4.470 nan 0.000 0.327 52 S C 0.000 174.613 174.600 0.021 0.000 1.055 52 S CA 0.000 58.210 58.200 0.017 0.000 1.107 52 S CB 0.000 63.211 63.200 0.018 0.000 0.593 53 A N 2.740 125.580 122.820 0.033 0.000 2.346 53 A HA 0.309 4.629 4.320 -0.000 0.000 0.242 53 A C 1.704 179.353 177.584 0.109 0.000 1.323 53 A CA -0.218 51.847 52.037 0.047 0.000 0.940 53 A CB -0.381 18.652 19.000 0.055 0.000 0.943 53 A HN 0.651 nan 8.150 nan 0.000 0.501 54 R N -0.370 120.179 120.500 0.083 0.000 2.206 54 R HA 0.024 4.364 4.340 -0.000 0.000 0.198 54 R C 0.629 176.976 176.300 0.080 0.000 0.986 54 R CA 0.574 56.734 56.100 0.101 0.000 1.029 54 R CB -0.073 30.261 30.300 0.058 0.000 0.966 54 R HN 0.518 nan 8.270 nan 0.000 0.487 55 D N 0.903 121.327 120.400 0.040 0.000 2.117 55 D HA -0.088 4.552 4.640 -0.000 0.000 0.198 55 D C 1.955 178.258 176.300 0.004 0.000 0.982 55 D CA 1.069 55.081 54.000 0.020 0.000 0.828 55 D CB 0.041 40.846 40.800 0.007 0.000 0.967 55 D HN 0.162 nan 8.370 nan 0.000 0.464 56 I N 0.428 120.979 120.570 -0.031 0.000 2.208 56 I HA -0.275 3.895 4.170 -0.000 0.000 0.245 56 I C 2.178 178.227 176.117 -0.114 0.000 1.097 56 I CA 1.365 62.605 61.300 -0.100 0.000 1.363 56 I CB -0.451 37.442 38.000 -0.178 0.000 1.051 56 I HN 0.044 nan 8.210 nan 0.000 0.413 57 H N -0.388 118.682 119.070 -0.000 0.000 2.428 57 H HA -0.103 4.453 4.556 -0.000 0.000 0.296 57 H C 2.250 177.578 175.328 -0.000 0.000 1.062 57 H CA 0.886 56.934 56.048 -0.000 0.000 1.350 57 H CB 0.108 29.870 29.762 -0.000 0.000 1.403 57 H HN 0.340 nan 8.280 nan 0.000 0.533 58 Q N 0.459 120.325 119.800 0.111 0.000 2.224 58 Q HA -0.116 4.224 4.340 -0.000 0.000 0.203 58 Q C 1.756 177.778 176.000 0.038 0.000 0.970 58 Q CA 0.934 56.773 55.803 0.060 0.000 0.865 58 Q CB 0.227 28.990 28.738 0.042 0.000 0.922 58 Q HN 0.524 nan 8.270 nan 0.000 0.445 59 L N -0.399 120.840 121.223 0.026 0.000 2.200 59 L HA -0.016 4.324 4.340 -0.000 0.000 0.200 59 L C 2.062 178.939 176.870 0.012 0.000 1.072 59 L CA 0.493 55.340 54.840 0.012 0.000 0.787 59 L CB -0.326 41.732 42.059 -0.001 0.000 0.957 59 L HN 0.158 nan 8.230 nan 0.000 0.459 60 E N 0.400 120.606 120.200 0.011 0.000 2.339 60 E HA -0.256 4.094 4.350 -0.000 0.000 0.201 60 E C 1.925 178.543 176.600 0.031 0.000 1.015 60 E CA 1.005 57.414 56.400 0.016 0.000 0.841 60 E CB 0.077 29.789 29.700 0.020 0.000 0.754 60 E HN 0.496 nan 8.360 nan 0.000 0.508 61 A N 0.662 123.504 122.820 0.036 0.000 1.862 61 A HA -0.037 4.283 4.320 -0.000 0.000 0.211 61 A C 2.013 179.609 177.584 0.019 0.000 1.220 61 A CA 0.675 52.730 52.037 0.031 0.000 0.616 61 A CB -0.209 18.811 19.000 0.034 0.000 0.878 61 A HN 0.036 nan 8.150 nan 0.000 0.453 62 R N -0.332 120.177 120.500 0.016 0.000 2.120 62 R HA -0.059 4.281 4.340 -0.000 0.000 0.234 62 R C 1.983 178.288 176.300 0.008 0.000 1.123 62 R CA 1.350 57.456 56.100 0.011 0.000 0.975 62 R CB -0.357 29.949 30.300 0.009 0.000 0.866 62 R HN 0.619 nan 8.270 nan 0.000 0.446 63 I N 0.838 121.413 120.570 0.008 0.000 2.127 63 I HA -0.323 3.847 4.170 -0.000 0.000 0.241 63 I C 1.032 177.152 176.117 0.006 0.000 1.075 63 I CA 1.834 63.137 61.300 0.006 0.000 1.334 63 I CB -0.110 37.892 38.000 0.003 0.000 1.040 63 I HN 0.242 nan 8.210 nan 0.000 0.405 64 D N -0.272 120.133 120.400 0.009 0.000 2.269 64 D HA -0.124 4.516 4.640 -0.000 0.000 0.208 64 D C 2.217 178.521 176.300 0.008 0.000 0.963 64 D CA 0.793 54.798 54.000 0.009 0.000 0.864 64 D CB 0.137 40.944 40.800 0.012 0.000 0.936 64 D HN 0.265 nan 8.370 nan 0.000 0.505 65 S N 0.129 115.834 115.700 0.008 0.000 2.348 65 S HA -0.079 4.391 4.470 -0.000 0.000 0.221 65 S C 2.088 176.691 174.600 0.005 0.000 1.033 65 S CA 0.745 58.949 58.200 0.007 0.000 1.010 65 S CB -0.130 63.074 63.200 0.007 0.000 0.891 65 S HN 0.162 nan 8.310 nan 0.000 0.442 66 L N 1.041 122.267 121.223 0.005 0.000 2.044 66 L HA 0.004 4.344 4.340 -0.000 0.000 0.205 66 L C 2.856 179.728 176.870 0.003 0.000 1.075 66 L CA 1.119 55.961 54.840 0.003 0.000 0.747 66 L CB -0.677 41.384 42.059 0.003 0.000 0.903 66 L HN 0.366 nan 8.230 nan 0.000 0.435 67 A N 0.084 122.906 122.820 0.003 0.000 2.032 67 A HA -0.216 4.104 4.320 -0.000 0.000 0.221 67 A C 2.459 180.045 177.584 0.003 0.000 1.165 67 A CA 1.859 53.898 52.037 0.003 0.000 0.645 67 A CB -0.598 18.404 19.000 0.003 0.000 0.807 67 A HN 0.446 nan 8.150 nan 0.000 0.453 68 A N -0.252 122.570 122.820 0.003 0.000 1.854 68 A HA -0.059 4.261 4.320 -0.000 0.000 0.214 68 A C 2.227 179.813 177.584 0.003 0.000 1.192 68 A CA 1.307 53.346 52.037 0.003 0.000 0.611 68 A CB -0.425 18.577 19.000 0.004 0.000 0.832 68 A HN 0.512 nan 8.150 nan 0.000 0.442 69 R N -0.171 120.330 120.500 0.003 0.000 2.081 69 R HA -0.088 4.252 4.340 -0.000 0.000 0.235 69 R C 2.098 178.399 176.300 0.002 0.000 1.131 69 R CA 1.401 57.503 56.100 0.002 0.000 0.960 69 R CB -0.427 29.874 30.300 0.002 0.000 0.856 69 R HN 0.578 nan 8.270 nan 0.000 0.436 70 N N 0.364 119.065 118.700 0.002 0.000 2.272 70 N HA -0.143 4.597 4.740 -0.000 0.000 0.185 70 N C 1.579 177.090 175.510 0.001 0.000 1.014 70 N CA 1.636 54.687 53.050 0.001 0.000 0.870 70 N CB 0.051 38.539 38.487 0.001 0.000 0.975 70 N HN 0.255 nan 8.380 nan 0.000 0.433 71 S N 0.698 116.399 115.700 0.002 0.000 2.461 71 S HA -0.068 4.402 4.470 -0.000 0.000 0.228 71 S C 1.530 176.130 174.600 0.001 0.000 1.005 71 S CA 0.632 58.833 58.200 0.001 0.000 0.942 71 S CB 0.038 63.239 63.200 0.002 0.000 0.776 71 S HN 0.437 nan 8.310 nan 0.000 0.514 72 K N -0.046 120.354 120.400 0.001 0.000 2.373 72 K HA 0.421 4.741 4.320 -0.000 0.000 0.200 72 K C 1.563 178.164 176.600 0.001 0.000 1.054 72 K CA -0.084 56.204 56.287 0.001 0.000 1.065 72 K CB -0.187 32.314 32.500 0.001 0.000 0.886 72 K HN 0.245 nan 8.250 nan 0.000 0.546 73 L N 0.880 122.103 121.223 0.001 0.000 2.049 73 L HA 0.134 4.474 4.340 -0.000 0.000 0.203 73 L C 2.423 179.293 176.870 0.001 0.000 1.074 73 L CA 1.121 55.961 54.840 0.001 0.000 0.749 73 L CB -0.243 41.816 42.059 0.001 0.000 0.907 73 L HN 0.146 nan 8.230 nan 0.000 0.439 74 M N -0.320 119.280 119.600 0.001 0.000 2.610 74 M HA -0.258 4.222 4.480 -0.000 0.000 0.257 74 M C 1.826 178.126 176.300 0.000 0.000 1.070 74 M CA 1.756 57.056 55.300 0.000 0.000 1.047 74 M CB -0.173 32.427 32.600 0.000 0.000 1.386 74 M HN 0.371 nan 8.290 nan 0.000 0.493 75 E N -1.777 118.423 120.200 0.000 0.000 2.364 75 E HA -0.050 4.300 4.350 -0.000 0.000 0.203 75 E C 1.696 178.297 176.600 0.000 0.000 0.888 75 E CA 0.883 57.283 56.400 0.000 0.000 0.989 75 E CB -0.277 29.424 29.700 0.000 0.000 0.985 75 E HN 0.398 nan 8.360 nan 0.000 0.499 76 T N 0.264 114.818 114.554 0.000 0.000 2.746 76 T HA -0.153 4.197 4.350 -0.000 0.000 0.267 76 T C 1.988 176.688 174.700 0.000 0.000 1.039 76 T CA 1.136 63.237 62.100 0.000 0.000 1.142 76 T CB -0.552 68.316 68.868 0.000 0.000 0.866 76 T HN 0.207 nan 8.240 nan 0.000 0.444 77 L N 0.688 121.911 121.223 0.000 0.000 1.997 77 L HA -0.133 4.207 4.340 -0.000 0.000 0.216 77 L C 2.763 179.633 176.870 0.000 0.000 1.074 77 L CA 1.792 56.632 54.840 0.000 0.000 0.763 77 L CB -0.407 41.653 42.059 0.000 0.000 0.890 77 L HN 0.131 nan 8.230 nan 0.000 0.434 78 K N -0.490 119.910 120.400 0.000 0.000 2.442 78 K HA -0.211 4.109 4.320 -0.000 0.000 0.198 78 K C 1.793 178.393 176.600 -0.000 0.000 1.044 78 K CA 1.213 57.500 56.287 -0.000 0.000 0.948 78 K CB 0.078 32.578 32.500 -0.000 0.000 0.762 78 K HN 0.558 nan 8.250 nan 0.000 0.472 79 E N -0.038 120.162 120.200 0.000 0.000 2.079 79 E HA 0.004 4.354 4.350 -0.000 0.000 0.191 79 E C 1.873 178.473 176.600 -0.000 0.000 0.961 79 E CA 0.502 56.902 56.400 -0.000 0.000 0.823 79 E CB 0.076 29.776 29.700 0.000 0.000 0.789 79 E HN 0.190 nan 8.360 nan 0.000 0.459 80 A N 1.855 124.675 122.820 -0.000 0.000 1.933 80 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 80 A C 2.159 179.743 177.584 -0.000 0.000 1.175 80 A CA 1.251 53.288 52.037 -0.000 0.000 0.628 80 A CB -0.558 18.442 19.000 -0.000 0.000 0.814 80 A HN 0.101 nan 8.150 nan 0.000 0.444 81 R N -0.196 120.304 120.500 -0.000 0.000 2.127 81 R HA -0.168 4.172 4.340 -0.000 0.000 0.238 81 R C 2.071 178.370 176.300 -0.000 0.000 1.134 81 R CA 1.998 58.098 56.100 -0.000 0.000 0.975 81 R CB -0.365 29.935 30.300 -0.000 0.000 0.865 81 R HN 0.748 nan 8.270 nan 0.000 0.447 82 Q N -0.318 119.482 119.800 -0.000 0.000 2.083 82 Q HA -0.123 4.217 4.340 -0.000 0.000 0.198 82 Q C 2.103 178.103 176.000 -0.000 0.000 0.969 82 Q CA 1.429 57.232 55.803 -0.000 0.000 0.838 82 Q CB 0.135 28.873 28.738 -0.000 0.000 0.900 82 Q HN 0.404 nan 8.270 nan 0.000 0.436 83 Q N 0.003 119.803 119.800 -0.000 0.000 2.187 83 Q HA -0.058 4.282 4.340 -0.000 0.000 0.199 83 Q C 1.960 177.960 176.000 -0.000 0.000 0.957 83 Q CA 0.579 56.382 55.803 -0.000 0.000 0.857 83 Q CB 0.112 28.850 28.738 -0.000 0.000 0.929 83 Q HN 0.335 nan 8.270 nan 0.000 0.453 84 L N 0.181 121.404 121.223 -0.000 0.000 2.046 84 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 84 L C 1.977 178.847 176.870 -0.000 0.000 1.077 84 L CA 0.932 55.772 54.840 -0.000 0.000 0.747 84 L CB -0.036 42.022 42.059 -0.000 0.000 0.896 84 L HN 0.269 nan 8.230 nan 0.000 0.432 85 L N -1.060 120.163 121.223 -0.000 0.000 2.456 85 L HA -0.130 4.210 4.340 -0.000 0.000 0.224 85 L C 2.175 179.045 176.870 -0.001 0.000 1.148 85 L CA 0.920 55.760 54.840 -0.001 0.000 0.825 85 L CB -0.145 41.914 42.059 -0.001 0.000 0.937 85 L HN 0.324 nan 8.230 nan 0.000 0.450 86 A N -1.126 121.693 122.820 -0.000 0.000 1.920 86 A HA 0.055 4.375 4.320 -0.000 0.000 0.209 86 A C 1.997 179.581 177.584 -0.000 0.000 1.229 86 A CA 0.201 52.238 52.037 -0.000 0.000 0.671 86 A CB -0.279 18.721 19.000 -0.000 0.000 0.886 86 A HN 0.220 nan 8.150 nan 0.000 0.461 87 L N -0.461 120.762 121.223 -0.000 0.000 1.976 87 L HA -0.164 4.176 4.340 -0.000 0.000 0.209 87 L C 2.771 179.641 176.870 -0.000 0.000 1.071 87 L CA 1.888 56.728 54.840 0.000 0.000 0.746 87 L CB -0.826 41.233 42.059 0.000 0.000 0.890 87 L HN 0.455 nan 8.230 nan 0.000 0.432 88 R N 0.449 120.948 120.500 -0.000 0.000 2.117 88 R HA -0.243 4.097 4.340 -0.000 0.000 0.243 88 R C 2.010 178.310 176.300 -0.000 0.000 1.143 88 R CA 1.691 57.790 56.100 -0.000 0.000 0.968 88 R CB -0.107 30.193 30.300 -0.001 0.000 0.863 88 R HN 0.261 nan 8.270 nan 0.000 0.444 89 E N 0.244 120.444 120.200 -0.000 0.000 2.333 89 E HA -0.160 4.190 4.350 -0.000 0.000 0.198 89 E C 1.440 178.040 176.600 0.000 0.000 1.007 89 E CA 1.065 57.465 56.400 -0.000 0.000 0.845 89 E CB 0.155 29.854 29.700 -0.000 0.000 0.766 89 E HN 0.273 nan 8.360 nan 0.000 0.507 90 E N -1.078 119.122 120.200 0.000 0.000 2.201 90 E HA 0.005 4.355 4.350 -0.000 0.000 0.193 90 E C 1.980 178.581 176.600 0.001 0.000 0.957 90 E CA 0.400 56.800 56.400 0.001 0.000 0.858 90 E CB 0.252 29.952 29.700 0.001 0.000 0.816 90 E HN 0.146 nan 8.360 nan 0.000 0.475 91 V N 2.217 122.132 119.914 0.001 0.000 2.343 91 V HA -0.244 3.876 4.120 -0.000 0.000 0.247 91 V C 1.716 177.811 176.094 0.001 0.000 1.051 91 V CA 1.994 64.294 62.300 0.001 0.000 1.036 91 V CB -0.436 31.387 31.823 0.000 0.000 0.654 91 V HN 0.115 nan 8.190 nan 0.000 0.451 92 D N -0.000 120.400 120.400 0.001 0.000 2.133 92 D HA -0.160 4.480 4.640 -0.000 0.000 0.195 92 D C 2.329 178.630 176.300 0.002 0.000 0.997 92 D CA 1.185 55.186 54.000 0.001 0.000 0.840 92 D CB -0.282 40.518 40.800 0.000 0.000 0.947 92 D HN 0.338 nan 8.370 nan 0.000 0.452 93 R N -0.221 120.280 120.500 0.002 0.000 2.339 93 R HA 0.084 4.424 4.340 -0.000 0.000 0.199 93 R C 1.865 178.167 176.300 0.003 0.000 1.018 93 R CA 0.044 56.145 56.100 0.002 0.000 1.036 93 R CB 0.059 30.360 30.300 0.001 0.000 0.899 93 R HN 0.256 nan 8.270 nan 0.000 0.473 94 L N -1.365 119.860 121.223 0.004 0.000 2.084 94 L HA 0.063 4.403 4.340 -0.000 0.000 0.202 94 L C 2.508 179.384 176.870 0.010 0.000 1.074 94 L CA 1.139 55.983 54.840 0.006 0.000 0.757 94 L CB -0.613 41.450 42.059 0.006 0.000 0.918 94 L HN 0.217 nan 8.230 nan 0.000 0.444 95 G N -0.925 107.880 108.800 0.010 0.000 2.485 95 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.221 95 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.221 95 G C 0.880 175.790 174.900 0.016 0.000 1.115 95 G CA -0.015 45.094 45.100 0.014 0.000 0.751 95 G HN 0.330 nan 8.290 nan 0.000 0.567 96 Q N 1.501 121.307 119.800 0.010 0.000 2.286 96 Q HA 0.085 4.425 4.340 -0.000 0.000 0.290 96 Q C -1.864 174.140 176.000 0.007 0.000 1.049 96 Q CA -1.465 54.342 55.803 0.007 0.000 0.923 96 Q CB 0.723 29.462 28.738 0.003 0.000 1.183 96 Q HN 0.151 nan 8.270 nan 0.000 0.383 97 P HA -0.004 nan 4.420 nan 0.000 0.270 97 P C -2.423 174.875 177.300 -0.004 0.000 1.221 97 P CA -0.734 62.365 63.100 -0.002 0.000 0.788 97 P CB -0.552 31.142 31.700 -0.010 0.000 0.904 98 P HA 0.123 nan 4.420 nan 0.000 0.269 98 P C -0.708 176.590 177.300 -0.003 0.000 1.209 98 P CA 0.215 63.308 63.100 -0.012 0.000 0.776 98 P CB 0.448 32.140 31.700 -0.013 0.000 0.876 99 S N 0.404 116.099 115.700 -0.009 0.000 2.571 99 S HA 0.623 5.093 4.470 -0.000 0.000 0.284 99 S C 0.188 174.809 174.600 0.035 0.000 1.128 99 S CA -0.638 57.577 58.200 0.025 0.000 0.970 99 S CB 1.989 65.218 63.200 0.047 0.000 1.039 99 S HN 0.689 nan 8.310 nan 0.000 0.485 100 G N 0.536 109.392 108.800 0.094 0.000 2.535 100 G HA2 0.630 4.590 3.960 -0.000 0.000 0.303 100 G HA3 0.630 4.590 3.960 -0.000 0.000 0.303 100 G C -1.469 173.639 174.900 0.347 0.000 1.237 100 G CA -0.498 44.684 45.100 0.137 0.000 0.986 100 G HN 0.667 nan 8.290 nan 0.000 0.494 101 Y N -0.324 119.978 120.300 0.003 0.000 2.347 101 Y HA 0.383 4.933 4.550 0.000 0.000 0.339 101 Y C 0.706 176.622 175.900 0.027 0.000 1.152 101 Y CA -0.708 57.398 58.100 0.009 0.000 1.321 101 Y CB 1.340 39.804 38.460 0.006 0.000 1.137 101 Y HN 0.892 nan 8.280 nan 0.000 0.486 102 G N 1.183 110.017 108.800 0.056 0.000 2.641 102 G HA2 0.694 4.654 3.960 -0.000 0.000 0.239 102 G HA3 0.694 4.654 3.960 -0.000 0.000 0.239 102 G C -1.050 173.885 174.900 0.058 0.000 1.402 102 G CA -0.566 44.577 45.100 0.072 0.000 1.046 102 G HN 0.231 nan 8.290 nan 0.000 0.565 103 V N 0.039 120.011 119.914 0.096 0.000 2.888 103 V HA 0.492 4.612 4.120 -0.000 0.000 0.309 103 V C -0.489 175.583 176.094 -0.038 0.000 1.114 103 V CA -0.677 61.643 62.300 0.032 0.000 0.940 103 V CB 1.708 33.568 31.823 0.062 0.000 1.021 103 V HN 0.861 nan 8.190 nan 0.000 0.426 104 L N 2.449 123.585 121.223 -0.146 0.000 2.317 104 L HA 0.687 5.027 4.340 -0.000 0.000 0.281 104 L C -0.034 176.639 176.870 -0.329 0.000 1.024 104 L CA -0.270 54.467 54.840 -0.173 0.000 0.810 104 L CB 1.691 43.675 42.059 -0.125 0.000 1.240 104 L HN 0.567 nan 8.230 nan 0.000 0.427 105 L N 3.847 124.910 121.223 -0.265 0.000 2.357 105 L HA 0.613 4.953 4.340 -0.000 0.000 0.211 105 L C 0.649 177.289 176.870 -0.384 0.000 1.075 105 L CA 1.059 55.691 54.840 -0.347 0.000 0.830 105 L CB 0.430 42.369 42.059 -0.200 0.000 0.996 105 L HN 0.974 nan 8.230 nan 0.000 0.467 106 A N -2.114 120.532 122.820 -0.291 0.000 2.586 106 A HA 0.595 4.915 4.320 -0.000 0.000 0.291 106 A C -0.784 176.644 177.584 -0.262 0.000 1.062 106 A CA -0.183 51.686 52.037 -0.279 0.000 0.666 106 A CB 0.429 19.250 19.000 -0.298 0.000 1.281 106 A HN -0.012 nan 8.150 nan 0.000 0.421 107 T N -0.801 113.633 114.554 -0.200 0.000 2.875 107 T HA 0.716 5.066 4.350 -0.000 0.000 0.284 107 T C -0.372 174.269 174.700 -0.099 0.000 0.995 107 T CA -0.179 61.843 62.100 -0.130 0.000 1.060 107 T CB 0.806 69.651 68.868 -0.040 0.000 0.967 107 T HN 0.616 nan 8.240 nan 0.000 0.476 108 H N 0.474 119.534 119.070 -0.017 0.000 2.622 108 H HA 0.261 4.817 4.556 -0.000 0.000 0.363 108 H C 0.783 176.107 175.328 -0.007 0.000 1.151 108 H CA -1.049 54.992 56.048 -0.011 0.000 1.184 108 H CB 1.776 31.533 29.762 -0.009 0.000 1.643 108 H HN 0.849 nan 8.280 nan 0.000 0.531 109 D N 1.335 121.814 120.400 0.131 0.000 2.218 109 D HA -0.175 4.465 4.640 -0.000 0.000 0.204 109 D C 0.482 176.798 176.300 0.025 0.000 0.976 109 D CA 1.004 55.033 54.000 0.048 0.000 0.853 109 D CB 0.144 40.952 40.800 0.013 0.000 0.939 109 D HN 0.706 nan 8.370 nan 0.000 0.481 110 D N 0.226 120.637 120.400 0.018 0.000 2.525 110 D HA 0.042 4.682 4.640 -0.000 0.000 0.229 110 D C -0.642 175.669 176.300 0.020 0.000 1.202 110 D CA -0.500 53.501 54.000 0.002 0.000 0.828 110 D CB -0.141 40.640 40.800 -0.031 0.000 1.008 110 D HN -0.187 nan 8.370 nan 0.000 0.493 111 D N 0.858 121.281 120.400 0.037 0.000 2.737 111 D HA -0.120 4.520 4.640 -0.000 0.000 0.243 111 D C -0.549 175.778 176.300 0.044 0.000 1.109 111 D CA 1.326 55.346 54.000 0.034 0.000 0.702 111 D CB -1.721 39.089 40.800 0.018 0.000 1.068 111 D HN 0.564 nan 8.370 nan 0.000 0.432 112 T N -3.416 111.186 114.554 0.080 0.000 2.900 112 T HA 0.811 5.161 4.350 -0.000 0.000 0.303 112 T C -0.216 174.531 174.700 0.078 0.000 1.142 112 T CA -0.651 61.508 62.100 0.098 0.000 1.007 112 T CB 2.721 71.683 68.868 0.158 0.000 1.156 112 T HN 0.267 nan 8.240 nan 0.000 0.490 113 V N -0.921 119.006 119.914 0.021 0.000 3.114 113 V HA 0.681 4.801 4.120 -0.000 0.000 0.308 113 V C -1.404 174.640 176.094 -0.083 0.000 1.168 113 V CA -1.167 61.094 62.300 -0.064 0.000 1.015 113 V CB 2.135 33.922 31.823 -0.060 0.000 1.050 113 V HN 0.900 nan 8.190 nan 0.000 0.433 114 D N 2.163 122.472 120.400 -0.152 0.000 2.479 114 D HA 0.551 5.191 4.640 -0.000 0.000 0.218 114 D C 0.139 176.395 176.300 -0.073 0.000 1.131 114 D CA 0.170 54.103 54.000 -0.111 0.000 0.916 114 D CB 1.143 41.844 40.800 -0.166 0.000 1.022 114 D HN 0.653 nan 8.370 nan 0.000 0.515 115 V N -0.090 119.812 119.914 -0.020 0.000 3.336 115 V HA 0.531 4.651 4.120 -0.000 0.000 0.314 115 V C 0.075 176.244 176.094 0.124 0.000 1.088 115 V CA -0.921 61.393 62.300 0.023 0.000 1.033 115 V CB 1.382 33.211 31.823 0.011 0.000 1.181 115 V HN 0.296 nan 8.190 nan 0.000 0.449 116 F N 0.821 120.748 119.950 -0.037 0.000 2.619 116 F HA 0.390 4.917 4.527 0.000 0.000 0.382 116 F C 0.558 176.366 175.800 0.015 0.000 1.466 116 F CA -0.159 57.838 58.000 -0.005 0.000 1.137 116 F CB 0.263 39.261 39.000 -0.002 0.000 1.205 116 F HN 0.768 nan 8.300 nan 0.000 0.525 117 T N -0.302 114.232 114.554 -0.033 0.000 2.898 117 T HA 0.264 4.614 4.350 -0.000 0.000 0.301 117 T C 0.825 175.428 174.700 -0.162 0.000 1.049 117 T CA 0.465 62.538 62.100 -0.045 0.000 1.095 117 T CB 0.888 69.754 68.868 -0.004 0.000 0.976 117 T HN 0.460 nan 8.240 nan 0.000 0.539 118 S N 2.193 117.830 115.700 -0.105 0.000 3.405 118 S HA -0.140 4.330 4.470 -0.000 0.000 0.373 118 S C 1.405 175.859 174.600 -0.243 0.000 0.939 118 S CA 1.053 59.181 58.200 -0.121 0.000 1.295 118 S CB -2.042 61.111 63.200 -0.079 0.000 0.919 118 S HN 2.144 nan 8.310 nan 0.000 0.535 119 G N 0.745 109.320 108.800 -0.376 0.000 2.205 119 G HA2 -0.406 3.554 3.960 -0.000 0.000 0.269 119 G HA3 -0.406 3.554 3.960 -0.000 0.000 0.269 119 G C 0.064 174.547 174.900 -0.695 0.000 0.977 119 G CA 1.052 45.867 45.100 -0.475 0.000 0.652 119 G HN 1.157 nan 8.290 nan 0.000 0.539 120 R N -1.065 119.014 120.500 -0.703 0.000 2.867 120 R HA 0.736 5.076 4.340 -0.000 0.000 0.268 120 R C -0.617 175.491 176.300 -0.319 0.000 1.014 120 R CA -1.130 54.716 56.100 -0.424 0.000 0.946 120 R CB 1.260 31.453 30.300 -0.178 0.000 1.208 120 R HN 0.067 nan 8.270 nan 0.000 0.477 121 K N 1.457 121.824 120.400 -0.055 0.000 2.339 121 K HA 0.265 4.585 4.320 -0.000 0.000 0.286 121 K C -0.732 175.874 176.600 0.009 0.000 1.050 121 K CA 0.217 56.542 56.287 0.062 0.000 0.956 121 K CB 0.692 33.266 32.500 0.123 0.000 0.990 121 K HN 0.461 nan 8.250 nan 0.000 0.475 122 M N 3.736 123.343 119.600 0.011 0.000 2.224 122 M HA 0.251 4.731 4.480 -0.000 0.000 0.281 122 M C -0.838 175.468 176.300 0.010 0.000 1.025 122 M CA -0.535 54.767 55.300 0.003 0.000 0.954 122 M CB 2.219 34.809 32.600 -0.018 0.000 1.639 122 M HN 0.433 nan 8.290 nan 0.000 0.461 123 R N 4.029 124.542 120.500 0.021 0.000 2.196 123 R HA 0.685 5.025 4.340 -0.000 0.000 0.340 123 R C -1.207 175.112 176.300 0.031 0.000 1.043 123 R CA -0.148 55.970 56.100 0.029 0.000 0.883 123 R CB 0.646 30.987 30.300 0.067 0.000 1.078 123 R HN 0.614 nan 8.270 nan 0.000 0.462 124 L N 1.424 122.660 121.223 0.021 0.000 2.319 124 L HA 0.562 4.902 4.340 -0.000 0.000 0.267 124 L C 0.470 177.354 176.870 0.023 0.000 1.011 124 L CA -1.299 53.552 54.840 0.018 0.000 0.818 124 L CB 1.762 43.826 42.059 0.008 0.000 1.316 124 L HN 0.514 nan 8.230 nan 0.000 0.432 125 T N -1.425 113.141 114.554 0.019 0.000 2.901 125 T HA 0.387 4.737 4.350 -0.000 0.000 0.301 125 T C 0.077 174.784 174.700 0.011 0.000 1.012 125 T CA -0.786 61.324 62.100 0.017 0.000 1.135 125 T CB 0.638 69.514 68.868 0.013 0.000 0.936 125 T HN 0.809 nan 8.240 nan 0.000 0.539 126 C N 1.215 120.521 119.300 0.010 0.000 2.595 126 C HA 0.866 5.326 4.460 -0.000 0.000 0.338 126 C C 0.529 175.521 174.990 0.003 0.000 1.219 126 C CA -1.055 57.965 59.018 0.004 0.000 1.811 126 C CB 1.258 28.998 27.740 -0.000 0.000 2.313 126 C HN 0.933 nan 8.230 nan 0.000 0.499 127 S N 1.364 117.063 115.700 -0.000 0.000 2.584 127 S HA 0.449 4.919 4.470 -0.000 0.000 0.273 127 S C -1.230 173.369 174.600 -0.001 0.000 1.311 127 S CA -0.776 57.423 58.200 -0.000 0.000 1.034 127 S CB 0.842 64.042 63.200 -0.001 0.000 0.939 127 S HN 0.738 nan 8.310 nan 0.000 0.513 128 P HA -0.147 nan 4.420 nan 0.000 0.218 128 P C 0.905 178.203 177.300 -0.003 0.000 1.154 128 P CA 1.222 64.322 63.100 -0.001 0.000 0.872 128 P CB -0.074 31.626 31.700 -0.000 0.000 0.790 129 N N -1.390 117.308 118.700 -0.003 0.000 2.580 129 N HA -0.119 4.621 4.740 -0.000 0.000 0.193 129 N C 0.301 175.806 175.510 -0.008 0.000 1.075 129 N CA 0.808 53.855 53.050 -0.006 0.000 0.921 129 N CB -0.418 38.066 38.487 -0.006 0.000 0.950 129 N HN 0.126 nan 8.380 nan 0.000 0.449 130 I N 0.193 120.758 120.570 -0.008 0.000 2.474 130 I HA 0.089 4.259 4.170 -0.000 0.000 0.294 130 I C -0.219 175.893 176.117 -0.009 0.000 1.005 130 I CA -1.515 59.779 61.300 -0.011 0.000 1.113 130 I CB 1.680 39.672 38.000 -0.013 0.000 1.289 130 I HN -0.149 nan 8.210 nan 0.000 0.436 131 D N 6.233 126.626 120.400 -0.012 0.000 2.498 131 D HA 0.172 4.812 4.640 -0.000 0.000 0.229 131 D C 0.963 177.259 176.300 -0.007 0.000 1.188 131 D CA -0.001 53.993 54.000 -0.010 0.000 1.028 131 D CB 0.661 41.453 40.800 -0.014 0.000 1.087 131 D HN 0.617 nan 8.370 nan 0.000 0.510 132 A N 2.622 125.442 122.820 -0.001 0.000 2.225 132 A HA 0.054 4.374 4.320 -0.000 0.000 0.215 132 A C 1.766 179.354 177.584 0.007 0.000 1.164 132 A CA 1.473 53.512 52.037 0.003 0.000 0.710 132 A CB 0.107 19.114 19.000 0.011 0.000 0.780 132 A HN 0.534 nan 8.150 nan 0.000 0.473 133 A N -0.780 122.043 122.820 0.005 0.000 1.988 133 A HA 0.284 4.604 4.320 -0.000 0.000 0.201 133 A C 1.626 179.216 177.584 0.009 0.000 1.410 133 A CA 0.909 52.952 52.037 0.010 0.000 0.832 133 A CB -0.424 18.584 19.000 0.012 0.000 0.981 133 A HN 0.891 nan 8.150 nan 0.000 0.492 134 S N 0.936 116.638 115.700 0.004 0.000 4.120 134 S HA 0.527 4.997 4.470 -0.000 0.000 0.196 134 S C -0.470 174.126 174.600 -0.005 0.000 1.447 134 S CA -0.343 57.858 58.200 0.003 0.000 0.939 134 S CB -1.048 62.152 63.200 -0.001 0.000 1.496 134 S HN 0.265 nan 8.310 nan 0.000 0.460 135 L N 3.262 124.484 121.223 -0.002 0.000 2.337 135 L HA 0.434 4.774 4.340 -0.000 0.000 0.269 135 L C -0.052 176.826 176.870 0.013 0.000 1.018 135 L CA -0.626 54.208 54.840 -0.009 0.000 0.876 135 L CB 1.281 43.326 42.059 -0.023 0.000 1.236 135 L HN 0.375 nan 8.230 nan 0.000 0.436 136 K N 2.955 123.382 120.400 0.045 0.000 2.382 136 K HA 0.156 4.476 4.320 -0.000 0.000 0.275 136 K C -0.184 176.483 176.600 0.111 0.000 1.009 136 K CA -0.363 55.990 56.287 0.110 0.000 0.970 136 K CB 0.703 33.322 32.500 0.199 0.000 0.934 136 K HN 0.335 nan 8.250 nan 0.000 0.479 137 K N 1.400 121.857 120.400 0.094 0.000 2.395 137 K HA 0.002 4.322 4.320 -0.000 0.000 0.283 137 K C 0.620 177.232 176.600 0.019 0.000 1.068 137 K CA 0.603 56.909 56.287 0.032 0.000 1.039 137 K CB 0.055 32.605 32.500 0.084 0.000 0.924 137 K HN 0.938 nan 8.250 nan 0.000 0.468 138 G N 2.531 111.193 108.800 -0.231 0.000 2.215 138 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.198 138 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.198 138 G C -0.301 174.720 174.900 0.202 0.000 1.047 138 G CA -0.568 44.286 45.100 -0.410 0.000 0.747 138 G HN 0.587 nan 8.290 nan 0.000 0.495 139 Q N 0.794 120.725 119.800 0.219 0.000 2.257 139 Q HA 0.514 4.854 4.340 -0.000 0.000 0.255 139 Q C 0.568 176.617 176.000 0.081 0.000 0.920 139 Q CA -0.333 55.650 55.803 0.301 0.000 0.927 139 Q CB 0.686 29.474 28.738 0.084 0.000 1.229 139 Q HN 0.295 nan 8.270 nan 0.000 0.433 140 T N 2.509 117.091 114.554 0.045 0.000 2.891 140 T HA 0.139 4.489 4.350 -0.000 0.000 0.296 140 T C 0.159 174.731 174.700 -0.213 0.000 1.025 140 T CA -0.064 61.960 62.100 -0.126 0.000 1.149 140 T CB -0.007 68.732 68.868 -0.216 0.000 1.007 140 T HN 0.478 nan 8.240 nan 0.000 0.528 141 V N 1.463 121.235 119.914 -0.237 0.000 3.164 141 V HA 0.855 4.975 4.120 -0.000 0.000 0.313 141 V C -0.545 175.361 176.094 -0.314 0.000 1.188 141 V CA -1.469 60.692 62.300 -0.232 0.000 1.058 141 V CB 2.330 34.078 31.823 -0.124 0.000 1.110 141 V HN 0.844 nan 8.190 nan 0.000 0.453 142 R N 0.327 120.714 120.500 -0.188 0.000 2.795 142 R HA 0.868 5.208 4.340 -0.000 0.000 0.275 142 R C -2.151 174.161 176.300 0.021 0.000 0.981 142 R CA -0.685 55.372 56.100 -0.072 0.000 0.917 142 R CB 1.962 32.257 30.300 -0.009 0.000 1.202 142 R HN 0.790 nan 8.270 nan 0.000 0.469 143 L N 2.720 123.994 121.223 0.085 0.000 2.434 143 L HA 0.430 4.770 4.340 -0.000 0.000 0.260 143 L C -0.369 176.535 176.870 0.057 0.000 0.983 143 L CA -0.977 53.895 54.840 0.054 0.000 0.820 143 L CB 1.730 43.815 42.059 0.042 0.000 1.361 143 L HN 0.706 nan 8.230 nan 0.000 0.410 144 N N 0.481 119.202 118.700 0.034 0.000 2.413 144 N HA 0.255 4.995 4.740 -0.000 0.000 0.266 144 N C 0.398 175.920 175.510 0.020 0.000 1.238 144 N CA -0.438 52.627 53.050 0.026 0.000 0.972 144 N CB 1.020 39.517 38.487 0.017 0.000 1.210 144 N HN 0.759 nan 8.380 nan 0.000 0.547 145 E N 0.385 120.593 120.200 0.013 0.000 2.146 145 E HA -0.253 4.097 4.350 -0.000 0.000 0.241 145 E C 0.222 176.827 176.600 0.008 0.000 0.937 145 E CA 2.312 58.717 56.400 0.009 0.000 0.916 145 E CB -0.611 29.092 29.700 0.005 0.000 0.884 145 E HN 0.805 nan 8.360 nan 0.000 0.561 146 A N 0.986 123.810 122.820 0.006 0.000 2.537 146 A HA 0.084 4.404 4.320 -0.000 0.000 0.260 146 A C -0.298 177.290 177.584 0.007 0.000 1.082 146 A CA 0.187 52.227 52.037 0.005 0.000 0.765 146 A CB -0.507 18.495 19.000 0.004 0.000 1.019 146 A HN 0.267 nan 8.150 nan 0.000 0.507 147 L N 3.679 124.905 121.223 0.006 0.000 2.704 147 L HA 0.165 4.505 4.340 -0.000 0.000 0.279 147 L C 0.534 177.409 176.870 0.008 0.000 1.147 147 L CA 0.767 55.612 54.840 0.008 0.000 0.994 147 L CB -0.674 41.387 42.059 0.004 0.000 1.332 147 L HN 0.590 nan 8.230 nan 0.000 0.471 148 T N 2.013 116.573 114.554 0.010 0.000 2.928 148 T HA 0.436 4.786 4.350 -0.000 0.000 0.296 148 T C -0.150 174.554 174.700 0.006 0.000 1.000 148 T CA -0.543 61.561 62.100 0.007 0.000 0.989 148 T CB 1.787 70.659 68.868 0.007 0.000 1.005 148 T HN 0.109 nan 8.240 nan 0.000 0.442 149 V N 4.417 124.331 119.914 0.000 0.000 2.555 149 V HA 0.217 4.337 4.120 -0.000 0.000 0.286 149 V C 1.338 177.428 176.094 -0.008 0.000 1.044 149 V CA -0.113 62.182 62.300 -0.008 0.000 1.026 149 V CB 0.807 32.619 31.823 -0.018 0.000 0.981 149 V HN 0.869 nan 8.190 nan 0.000 0.480 150 V N 0.764 120.673 119.914 -0.008 0.000 3.539 150 V HA 0.453 4.573 4.120 -0.000 0.000 0.262 150 V C 0.379 176.465 176.094 -0.014 0.000 1.381 150 V CA 0.290 62.587 62.300 -0.004 0.000 1.060 150 V CB 0.121 31.950 31.823 0.009 0.000 0.842 150 V HN 0.837 nan 8.190 nan 0.000 0.445 151 E N -0.029 120.154 120.200 -0.029 0.000 2.433 151 E HA 0.752 5.102 4.350 -0.000 0.000 0.278 151 E C -1.318 175.237 176.600 -0.076 0.000 0.976 151 E CA -0.388 55.987 56.400 -0.042 0.000 0.793 151 E CB 2.501 32.183 29.700 -0.029 0.000 1.311 151 E HN 0.411 nan 8.360 nan 0.000 0.460 152 A N 0.919 123.689 122.820 -0.084 0.000 2.325 152 A HA 0.796 5.116 4.320 -0.000 0.000 0.333 152 A C -0.000 177.496 177.584 -0.146 0.000 1.155 152 A CA 0.232 52.200 52.037 -0.116 0.000 0.814 152 A CB 1.451 20.391 19.000 -0.101 0.000 1.206 152 A HN 0.618 nan 8.150 nan 0.000 0.482 153 G N -0.356 108.326 108.800 -0.197 0.000 3.175 153 G HA2 0.603 4.563 3.960 -0.000 0.000 0.153 153 G HA3 0.603 4.563 3.960 -0.000 0.000 0.153 153 G C 0.248 174.978 174.900 -0.283 0.000 1.216 153 G CA 0.559 45.528 45.100 -0.218 0.000 0.943 153 G HN 0.861 nan 8.290 nan 0.000 0.611 154 T N -1.315 113.058 114.554 -0.301 0.000 1.744 154 T HA 0.540 4.890 4.350 -0.000 0.000 0.186 154 T C -1.077 173.356 174.700 -0.446 0.000 0.723 154 T CA -0.182 61.630 62.100 -0.479 0.000 1.264 154 T CB 0.589 69.294 68.868 -0.272 0.000 3.334 154 T HN 0.103 nan 8.240 nan 0.000 0.421 155 F N 1.909 121.763 119.950 -0.161 0.000 2.810 155 F HA 0.493 5.020 4.527 -0.000 0.000 0.373 155 F C -0.032 175.491 175.800 -0.461 0.000 1.174 155 F CA -2.085 55.743 58.000 -0.287 0.000 1.141 155 F CB 0.367 39.303 39.000 -0.107 0.000 1.420 155 F HN 0.523 nan 8.300 nan 0.000 0.518 156 E N 2.065 122.026 120.200 -0.399 0.000 3.557 156 E HA 0.081 4.431 4.350 -0.000 0.000 0.264 156 E C 0.132 176.457 176.600 -0.459 0.000 0.847 156 E CA 0.589 56.728 56.400 -0.435 0.000 0.966 156 E CB 0.427 29.794 29.700 -0.554 0.000 0.905 156 E HN 0.635 nan 8.360 nan 0.000 0.567 157 A N 4.511 127.222 122.820 -0.182 0.000 3.201 157 A HA 0.457 4.777 4.320 -0.000 0.000 0.312 157 A C -1.133 176.436 177.584 -0.024 0.000 1.011 157 A CA -0.134 51.849 52.037 -0.090 0.000 0.987 157 A CB -0.039 18.944 19.000 -0.029 0.000 1.060 157 A HN 0.459 nan 8.150 nan 0.000 0.505 158 V N -3.189 116.719 119.914 -0.010 0.000 2.971 158 V HA 0.921 5.041 4.120 -0.000 0.000 0.281 158 V C 0.055 176.183 176.094 0.056 0.000 1.470 158 V CA -0.128 62.188 62.300 0.026 0.000 0.966 158 V CB 0.843 32.675 31.823 0.015 0.000 1.156 158 V HN 1.858 nan 8.190 nan 0.000 0.441 159 G N 2.215 111.050 108.800 0.058 0.000 2.295 159 G HA2 0.180 4.140 3.960 -0.000 0.000 0.155 159 G HA3 0.180 4.140 3.960 -0.000 0.000 0.155 159 G C -0.806 174.126 174.900 0.053 0.000 1.307 159 G CA -0.046 45.094 45.100 0.066 0.000 1.140 159 G HN 1.221 nan 8.290 nan 0.000 0.470 160 E N 0.580 120.818 120.200 0.065 0.000 2.299 160 E HA 0.382 4.732 4.350 -0.000 0.000 0.272 160 E C -0.382 176.249 176.600 0.051 0.000 1.043 160 E CA -0.482 55.943 56.400 0.041 0.000 0.895 160 E CB 0.342 30.074 29.700 0.054 0.000 1.011 160 E HN 0.236 nan 8.360 nan 0.000 0.432 161 I N 4.440 125.028 120.570 0.031 0.000 2.304 161 I HA 0.124 4.294 4.170 -0.000 0.000 0.291 161 I C -0.196 175.950 176.117 0.049 0.000 1.018 161 I CA -0.150 61.173 61.300 0.038 0.000 1.260 161 I CB 0.666 38.682 38.000 0.026 0.000 1.390 161 I HN 0.411 nan 8.210 nan 0.000 0.475 162 S N 4.105 119.834 115.700 0.048 0.000 2.568 162 S HA 0.721 5.191 4.470 -0.000 0.000 0.293 162 S C -0.105 174.510 174.600 0.025 0.000 1.089 162 S CA -0.844 57.385 58.200 0.048 0.000 0.945 162 S CB 1.777 65.006 63.200 0.048 0.000 1.077 162 S HN 0.541 nan 8.310 nan 0.000 0.485 163 T N 2.755 117.320 114.554 0.019 0.000 2.899 163 T HA 0.580 4.930 4.350 -0.000 0.000 0.284 163 T C -0.142 174.553 174.700 -0.007 0.000 1.004 163 T CA -0.905 61.198 62.100 0.006 0.000 1.043 163 T CB 0.485 69.356 68.868 0.006 0.000 1.013 163 T HN 0.690 nan 8.240 nan 0.000 0.518 164 L N -0.169 121.045 121.223 -0.015 0.000 2.346 164 L HA 0.635 4.975 4.340 -0.000 0.000 0.274 164 L C 0.216 177.070 176.870 -0.028 0.000 1.007 164 L CA -0.937 53.886 54.840 -0.028 0.000 0.818 164 L CB 1.435 43.473 42.059 -0.035 0.000 1.284 164 L HN 0.676 nan 8.230 nan 0.000 0.424 165 R N 1.016 121.495 120.500 -0.034 0.000 2.365 165 R HA 0.260 4.600 4.340 -0.000 0.000 0.223 165 R C -0.583 175.696 176.300 -0.035 0.000 0.899 165 R CA 0.518 56.600 56.100 -0.031 0.000 1.059 165 R CB 0.872 31.153 30.300 -0.031 0.000 1.086 165 R HN 0.972 nan 8.270 nan 0.000 0.522 166 E N -0.912 119.263 120.200 -0.042 0.000 2.343 166 E HA 0.006 4.356 4.350 -0.000 0.000 0.275 166 E C -0.999 175.567 176.600 -0.056 0.000 1.225 166 E CA -0.754 55.620 56.400 -0.044 0.000 0.947 166 E CB 0.155 29.831 29.700 -0.039 0.000 1.273 166 E HN -0.090 nan 8.360 nan 0.000 0.405 167 I N -0.134 120.404 120.570 -0.054 0.000 3.747 167 I HA 0.553 4.723 4.170 -0.000 0.000 0.250 167 I C 0.352 176.430 176.117 -0.064 0.000 1.364 167 I CA -0.710 60.552 61.300 -0.063 0.000 0.808 167 I CB -0.109 37.857 38.000 -0.056 0.000 1.706 167 I HN 0.536 nan 8.210 nan 0.000 0.795 168 L N -1.110 120.076 121.223 -0.063 0.000 2.301 168 L HA 0.546 4.886 4.340 -0.000 0.000 0.249 168 L C 1.292 178.137 176.870 -0.042 0.000 1.069 168 L CA -0.883 53.920 54.840 -0.061 0.000 0.865 168 L CB 1.727 43.735 42.059 -0.086 0.000 1.467 168 L HN 0.715 nan 8.230 nan 0.000 0.419 169 A N -0.096 122.700 122.820 -0.040 0.000 1.884 169 A HA -0.253 4.067 4.320 -0.000 0.000 0.219 169 A C 1.495 179.074 177.584 -0.008 0.000 1.197 169 A CA 2.610 54.632 52.037 -0.025 0.000 0.637 169 A CB -0.685 18.298 19.000 -0.029 0.000 0.827 169 A HN 0.894 nan 8.150 nan 0.000 0.450 170 D N -1.411 118.981 120.400 -0.013 0.000 2.264 170 D HA 0.159 4.799 4.640 -0.000 0.000 0.208 170 D C 1.628 177.979 176.300 0.085 0.000 0.966 170 D CA 1.463 55.483 54.000 0.034 0.000 0.864 170 D CB -0.324 40.470 40.800 -0.010 0.000 0.933 170 D HN 0.631 nan 8.370 nan 0.000 0.499 171 G N -0.121 108.686 108.800 0.011 0.000 2.243 171 G HA2 -0.397 3.563 3.960 -0.000 0.000 0.276 171 G HA3 -0.397 3.563 3.960 -0.000 0.000 0.276 171 G C 0.970 175.831 174.900 -0.066 0.000 0.997 171 G CA 1.026 46.108 45.100 -0.030 0.000 0.693 171 G HN 0.467 nan 8.290 nan 0.000 0.529 172 H N -0.503 118.552 119.070 -0.026 0.000 2.648 172 H HA 0.198 4.754 4.556 -0.000 0.000 0.265 172 H C 1.342 176.638 175.328 -0.052 0.000 0.961 172 H CA 0.625 56.686 56.048 0.021 0.000 1.185 172 H CB 0.690 30.520 29.762 0.114 0.000 1.449 172 H HN 0.445 nan 8.280 nan 0.000 0.523 173 R N -0.093 120.372 120.500 -0.059 0.000 2.725 173 R HA 0.680 5.020 4.340 -0.000 0.000 0.277 173 R C -1.244 174.951 176.300 -0.174 0.000 0.987 173 R CA -0.658 55.313 56.100 -0.216 0.000 0.901 173 R CB 2.753 32.809 30.300 -0.406 0.000 1.207 173 R HN 0.027 nan 8.270 nan 0.000 0.463 174 A N 1.933 124.641 122.820 -0.185 0.000 2.556 174 A HA 0.585 4.905 4.320 -0.000 0.000 0.294 174 A C -1.670 175.834 177.584 -0.134 0.000 1.091 174 A CA -0.702 51.252 52.037 -0.138 0.000 0.704 174 A CB 1.552 20.487 19.000 -0.109 0.000 1.300 174 A HN 0.548 nan 8.150 nan 0.000 0.406 175 L N 1.706 122.867 121.223 -0.103 0.000 2.281 175 L HA 0.559 4.899 4.340 -0.000 0.000 0.285 175 L C -0.744 176.083 176.870 -0.072 0.000 1.074 175 L CA 0.162 54.949 54.840 -0.088 0.000 0.817 175 L CB 1.092 43.107 42.059 -0.073 0.000 1.168 175 L HN 0.455 nan 8.230 nan 0.000 0.434 176 V N 5.232 125.105 119.914 -0.068 0.000 2.495 176 V HA 0.432 4.552 4.120 -0.000 0.000 0.298 176 V C -0.411 175.661 176.094 -0.037 0.000 1.031 176 V CA -0.893 61.377 62.300 -0.049 0.000 0.871 176 V CB 1.755 33.549 31.823 -0.049 0.000 0.988 176 V HN 0.450 nan 8.190 nan 0.000 0.432 177 V N 4.895 124.795 119.914 -0.024 0.000 2.328 177 V HA 0.779 4.899 4.120 -0.000 0.000 0.278 177 V C 0.848 176.945 176.094 0.006 0.000 1.021 177 V CA 0.423 62.712 62.300 -0.019 0.000 0.838 177 V CB 0.784 32.595 31.823 -0.021 0.000 0.999 177 V HN 1.021 nan 8.190 nan 0.000 0.447 178 G N 5.307 114.112 108.800 0.009 0.000 2.481 178 G HA2 0.104 4.064 3.960 -0.000 0.000 0.251 178 G HA3 0.104 4.064 3.960 -0.000 0.000 0.251 178 G C 0.882 175.837 174.900 0.092 0.000 1.492 178 G CA 0.690 45.846 45.100 0.093 0.000 1.060 178 G HN 0.936 nan 8.290 nan 0.000 0.553 179 H N -0.542 118.530 119.070 0.003 0.000 2.268 179 H HA 0.111 4.667 4.556 -0.000 0.000 0.304 179 H C 1.966 177.295 175.328 0.002 0.000 1.064 179 H CA 1.058 57.108 56.048 0.004 0.000 1.316 179 H CB -1.225 28.542 29.762 0.008 0.000 1.386 179 H HN 0.400 nan 8.280 nan 0.000 0.496 180 A N 1.649 124.266 122.820 -0.338 0.000 2.916 180 A HA 0.046 4.366 4.320 -0.000 0.000 0.254 180 A C -0.085 177.408 177.584 -0.152 0.000 1.544 180 A CA 0.257 52.177 52.037 -0.196 0.000 1.224 180 A CB -0.951 17.916 19.000 -0.221 0.000 1.012 180 A HN 0.501 nan 8.150 nan 0.000 0.636 181 D N -0.421 119.917 120.400 -0.103 0.000 2.955 181 D HA -0.192 4.448 4.640 -0.000 0.000 0.226 181 D C 0.284 176.534 176.300 -0.083 0.000 1.178 181 D CA 1.389 55.346 54.000 -0.070 0.000 0.808 181 D CB -0.871 39.900 40.800 -0.047 0.000 1.099 181 D HN 0.910 nan 8.370 nan 0.000 0.421 182 E N 1.670 121.794 120.200 -0.126 0.000 2.104 182 E HA 0.088 4.438 4.350 -0.000 0.000 0.278 182 E C -0.168 176.387 176.600 -0.075 0.000 1.127 182 E CA 0.009 56.343 56.400 -0.110 0.000 0.897 182 E CB 0.441 30.044 29.700 -0.161 0.000 1.043 182 E HN 0.155 nan 8.360 nan 0.000 0.410 183 E N 5.367 125.532 120.200 -0.059 0.000 2.229 183 E HA 0.278 4.628 4.350 -0.000 0.000 0.283 183 E C -0.183 176.384 176.600 -0.054 0.000 1.030 183 E CA -0.206 56.163 56.400 -0.053 0.000 0.836 183 E CB 1.334 31.004 29.700 -0.050 0.000 1.068 183 E HN 0.427 nan 8.360 nan 0.000 0.401 184 R N 1.178 121.645 120.500 -0.056 0.000 2.939 184 R HA 0.651 4.991 4.340 -0.000 0.000 0.254 184 R C -0.883 175.363 176.300 -0.090 0.000 1.123 184 R CA -1.059 55.003 56.100 -0.062 0.000 1.020 184 R CB 1.644 31.916 30.300 -0.046 0.000 1.206 184 R HN 0.221 nan 8.270 nan 0.000 0.491 185 V N 1.914 121.761 119.914 -0.112 0.000 2.444 185 V HA 0.416 4.536 4.120 -0.000 0.000 0.294 185 V C -0.776 175.195 176.094 -0.204 0.000 1.022 185 V CA -0.553 61.645 62.300 -0.170 0.000 0.850 185 V CB 1.790 33.497 31.823 -0.194 0.000 0.992 185 V HN 0.557 nan 8.190 nan 0.000 0.426 186 V N 4.176 123.947 119.914 -0.237 0.000 2.962 186 V HA 0.783 4.903 4.120 -0.000 0.000 0.313 186 V C -1.386 174.493 176.094 -0.358 0.000 1.099 186 V CA -0.729 61.420 62.300 -0.251 0.000 0.971 186 V CB 2.223 33.933 31.823 -0.189 0.000 1.028 186 V HN 0.796 nan 8.190 nan 0.000 0.430 187 W N 3.364 124.256 121.300 -0.679 0.000 2.303 187 W HA 0.747 5.407 4.660 -0.000 0.000 0.334 187 W C -0.464 175.592 176.519 -0.772 0.000 1.197 187 W CA -0.901 55.987 57.345 -0.762 0.000 1.262 187 W CB 0.384 29.232 29.460 -1.020 0.000 1.153 187 W HN 0.484 nan 8.180 nan 0.000 0.596 188 L N 2.873 123.997 121.223 -0.165 0.000 2.295 188 L HA 0.610 4.950 4.340 -0.000 0.000 0.285 188 L C 0.555 177.408 176.870 -0.029 0.000 1.035 188 L CA -0.960 53.802 54.840 -0.129 0.000 0.806 188 L CB 0.720 42.721 42.059 -0.097 0.000 1.214 188 L HN 0.556 nan 8.230 nan 0.000 0.426 189 A N 1.688 124.492 122.820 -0.027 0.000 2.440 189 A HA 0.194 4.514 4.320 -0.000 0.000 0.251 189 A C 0.837 178.401 177.584 -0.032 0.000 1.089 189 A CA -0.544 51.488 52.037 -0.008 0.000 0.779 189 A CB 0.136 18.963 19.000 -0.288 0.000 1.022 189 A HN 0.873 nan 8.150 nan 0.000 0.492 190 D N 2.214 122.647 120.400 0.055 0.000 2.191 190 D HA -0.148 4.492 4.640 -0.000 0.000 0.190 190 D C -1.310 175.017 176.300 0.044 0.000 1.007 190 D CA 1.684 55.719 54.000 0.058 0.000 0.865 190 D CB -2.096 38.771 40.800 0.112 0.000 0.929 190 D HN 0.393 nan 8.370 nan 0.000 0.447 191 P HA 0.050 nan 4.420 nan 0.000 0.232 191 P C 0.259 177.572 177.300 0.020 0.000 1.606 191 P CA 0.694 63.846 63.100 0.085 0.000 1.105 191 P CB -0.593 31.222 31.700 0.192 0.000 1.919 192 L N 0.097 121.318 121.223 -0.003 0.000 5.177 192 L HA 0.073 4.413 4.340 -0.000 0.000 0.538 192 L C 0.374 177.221 176.870 -0.039 0.000 0.719 192 L CA 0.052 54.879 54.840 -0.022 0.000 2.285 192 L CB -0.036 41.999 42.059 -0.041 0.000 2.204 192 L HN 0.008 nan 8.230 nan 0.000 0.575 193 I N -1.753 118.787 120.570 -0.050 0.000 2.979 193 I HA 0.707 4.877 4.170 -0.000 0.000 0.337 193 I C 0.453 176.545 176.117 -0.041 0.000 1.453 193 I CA -0.769 60.490 61.300 -0.069 0.000 0.891 193 I CB 0.529 38.443 38.000 -0.144 0.000 1.887 193 I HN -0.018 nan 8.210 nan 0.000 0.546 194 A N 1.139 123.954 122.820 -0.008 0.000 2.287 194 A HA 0.605 4.925 4.320 -0.000 0.000 0.273 194 A C 1.348 178.933 177.584 0.002 0.000 1.091 194 A CA -0.285 51.757 52.037 0.008 0.000 0.817 194 A CB 0.625 19.641 19.000 0.027 0.000 1.069 194 A HN 0.480 nan 8.150 nan 0.000 0.492 195 E N 1.224 121.428 120.200 0.007 0.000 2.015 195 E HA -0.190 4.160 4.350 -0.000 0.000 0.191 195 E C 0.255 176.859 176.600 0.006 0.000 0.991 195 E CA 1.548 57.951 56.400 0.005 0.000 0.802 195 E CB -1.035 28.671 29.700 0.009 0.000 0.759 195 E HN 0.837 nan 8.360 nan 0.000 0.447 196 D N 1.727 122.134 120.400 0.011 0.000 2.801 196 D HA 0.027 4.667 4.640 -0.000 0.000 0.249 196 D C -0.143 176.164 176.300 0.011 0.000 1.273 196 D CA 0.317 54.324 54.000 0.011 0.000 0.953 196 D CB -0.763 40.045 40.800 0.014 0.000 1.134 196 D HN 0.070 nan 8.370 nan 0.000 0.449 197 L N 0.506 121.734 121.223 0.008 0.000 2.287 197 L HA 0.404 4.744 4.340 -0.000 0.000 0.287 197 L C -2.213 174.660 176.870 0.004 0.000 1.022 197 L CA -2.342 52.502 54.840 0.007 0.000 0.814 197 L CB 1.596 43.657 42.059 0.003 0.000 1.217 197 L HN -0.191 nan 8.230 nan 0.000 0.420 198 P HA 0.038 nan 4.420 nan 0.000 0.268 198 P C -0.058 177.243 177.300 0.001 0.000 1.205 198 P CA -0.147 62.955 63.100 0.004 0.000 0.771 198 P CB 0.848 32.551 31.700 0.005 0.000 0.858 199 D N 1.774 122.174 120.400 0.000 0.000 2.123 199 D HA -0.099 4.541 4.640 -0.000 0.000 0.196 199 D C 1.736 178.035 176.300 -0.001 0.000 0.992 199 D CA 2.236 56.235 54.000 -0.001 0.000 0.833 199 D CB -0.312 40.487 40.800 -0.002 0.000 0.954 199 D HN 0.647 nan 8.370 nan 0.000 0.455 200 G N -1.291 107.509 108.800 0.001 0.000 2.391 200 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.204 200 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.204 200 G C 0.290 175.190 174.900 0.001 0.000 1.012 200 G CA -0.161 44.939 45.100 0.001 0.000 0.651 200 G HN 0.331 nan 8.290 nan 0.000 0.494 201 L N 0.769 121.992 121.223 0.000 0.000 0.597 201 L HA -0.106 4.234 4.340 -0.000 0.000 0.356 201 L C -1.194 175.676 176.870 0.000 0.000 1.000 201 L CA 0.312 55.152 54.840 0.000 0.000 1.223 201 L CB -0.775 41.284 42.059 0.001 0.000 0.012 201 L HN 0.422 nan 8.230 nan 0.000 0.096 202 P HA 0.052 nan 4.420 nan 0.000 0.271 202 P C -0.780 176.520 177.300 0.001 0.000 1.244 202 P CA 0.060 63.160 63.100 -0.000 0.000 0.793 202 P CB 0.370 32.069 31.700 -0.001 0.000 0.984 203 E N -0.277 119.923 120.200 0.001 0.000 2.698 203 E HA 0.342 4.692 4.350 -0.000 0.000 0.242 203 E C 0.272 176.873 176.600 0.001 0.000 1.243 203 E CA -0.282 56.119 56.400 0.001 0.000 1.483 203 E CB 0.109 29.810 29.700 0.002 0.000 1.495 203 E HN 0.430 nan 8.360 nan 0.000 0.440 204 A N 0.863 123.683 122.820 0.001 0.000 2.358 204 A HA 0.218 4.538 4.320 -0.000 0.000 0.223 204 A C 0.960 178.545 177.584 0.001 0.000 1.218 204 A CA -0.155 51.883 52.037 0.001 0.000 0.942 204 A CB 0.506 19.506 19.000 0.000 0.000 1.005 204 A HN 0.319 nan 8.150 nan 0.000 0.514 205 L N 1.373 122.597 121.223 0.001 0.000 3.048 205 L HA 0.239 4.579 4.340 -0.000 0.000 0.234 205 L C -0.470 176.402 176.870 0.002 0.000 1.318 205 L CA -0.407 54.434 54.840 0.002 0.000 1.109 205 L CB -0.690 41.370 42.059 0.002 0.000 1.480 205 L HN 0.391 nan 8.230 nan 0.000 0.495 206 N N 0.706 119.407 118.700 0.002 0.000 5.823 206 N HA -0.236 4.504 4.740 -0.000 0.000 0.383 206 N C -0.129 175.383 175.510 0.004 0.000 1.085 206 N CA 0.687 53.739 53.050 0.003 0.000 2.375 206 N CB 0.067 38.556 38.487 0.003 0.000 0.626 206 N HN 0.317 nan 8.380 nan 0.000 0.661 207 D N 1.221 121.623 120.400 0.004 0.000 2.661 207 D HA -0.057 4.583 4.640 -0.000 0.000 0.283 207 D C 0.849 177.152 176.300 0.006 0.000 1.470 207 D CA 0.575 54.578 54.000 0.005 0.000 1.126 207 D CB -0.008 40.795 40.800 0.006 0.000 1.145 207 D HN 0.202 nan 8.370 nan 0.000 0.572 208 D N 0.393 120.797 120.400 0.006 0.000 2.178 208 D HA -0.100 4.540 4.640 -0.000 0.000 0.217 208 D C 1.102 177.407 176.300 0.008 0.000 0.992 208 D CA 1.980 55.984 54.000 0.007 0.000 0.895 208 D CB -0.301 40.503 40.800 0.006 0.000 1.031 208 D HN 0.617 nan 8.370 nan 0.000 0.453 209 T N -0.586 113.973 114.554 0.009 0.000 3.996 209 T HA -0.282 4.068 4.350 -0.000 0.000 0.348 209 T C 0.197 174.905 174.700 0.013 0.000 0.757 209 T CA 0.685 62.792 62.100 0.012 0.000 1.898 209 T CB -2.061 66.814 68.868 0.012 0.000 1.861 209 T HN 0.147 nan 8.240 nan 0.000 0.821 210 R N 1.121 121.628 120.500 0.012 0.000 2.500 210 R HA 0.508 4.848 4.340 -0.000 0.000 0.277 210 R C -2.212 174.098 176.300 0.016 0.000 1.026 210 R CA -2.331 53.778 56.100 0.014 0.000 1.058 210 R CB 0.546 30.853 30.300 0.012 0.000 1.078 210 R HN 0.151 nan 8.270 nan 0.000 0.509 211 P HA -0.128 nan 4.420 nan 0.000 0.242 211 P C -0.937 176.373 177.300 0.016 0.000 1.116 211 P CA 0.784 63.898 63.100 0.023 0.000 0.954 211 P CB -0.043 31.674 31.700 0.027 0.000 0.908 212 R N 1.904 122.412 120.500 0.013 0.000 2.875 212 R HA 0.580 4.920 4.340 -0.000 0.000 0.251 212 R C -0.364 175.939 176.300 0.004 0.000 1.123 212 R CA -1.144 54.961 56.100 0.008 0.000 1.064 212 R CB 1.429 31.732 30.300 0.006 0.000 1.205 212 R HN -0.014 nan 8.270 nan 0.000 0.503 213 K N 0.922 121.322 120.400 -0.000 0.000 2.185 213 K HA 0.179 4.499 4.320 -0.000 0.000 0.271 213 K C -0.629 175.966 176.600 -0.009 0.000 1.013 213 K CA -0.686 55.597 56.287 -0.006 0.000 0.943 213 K CB 0.695 33.191 32.500 -0.007 0.000 0.998 213 K HN 0.346 nan 8.250 nan 0.000 0.468 214 L N 4.758 125.972 121.223 -0.016 0.000 2.410 214 L HA 0.117 4.457 4.340 -0.000 0.000 0.273 214 L C -0.093 176.766 176.870 -0.019 0.000 1.144 214 L CA 0.905 55.733 54.840 -0.019 0.000 0.863 214 L CB 0.237 42.279 42.059 -0.029 0.000 1.140 214 L HN 0.536 nan 8.230 nan 0.000 0.463 215 R N 5.193 125.684 120.500 -0.015 0.000 2.599 215 R HA 0.385 4.725 4.340 -0.000 0.000 0.295 215 R C -2.380 173.911 176.300 -0.015 0.000 0.963 215 R CA -1.946 54.145 56.100 -0.014 0.000 0.883 215 R CB 1.113 31.408 30.300 -0.009 0.000 1.171 215 R HN 0.309 nan 8.270 nan 0.000 0.450 216 P HA 0.094 nan 4.420 nan 0.000 0.244 216 P C 0.349 177.641 177.300 -0.014 0.000 1.723 216 P CA 0.556 63.645 63.100 -0.018 0.000 1.110 216 P CB -0.048 31.640 31.700 -0.019 0.000 1.972 217 G N 0.288 109.082 108.800 -0.011 0.000 4.474 217 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.202 217 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.202 217 G C -0.145 174.753 174.900 -0.004 0.000 0.708 217 G CA -0.376 44.720 45.100 -0.007 0.000 0.806 217 G HN 0.210 nan 8.290 nan 0.000 0.508 218 D N 1.500 121.897 120.400 -0.005 0.000 2.362 218 D HA 0.424 5.064 4.640 -0.000 0.000 0.238 218 D C 0.369 176.670 176.300 0.001 0.000 1.212 218 D CA 0.697 54.696 54.000 -0.001 0.000 0.902 218 D CB 1.106 41.904 40.800 -0.003 0.000 1.180 218 D HN 0.076 nan 8.370 nan 0.000 0.445 219 S N 0.245 115.949 115.700 0.007 0.000 2.508 219 S HA 0.549 5.019 4.470 -0.000 0.000 0.284 219 S C -0.272 174.337 174.600 0.015 0.000 1.192 219 S CA -0.689 57.518 58.200 0.012 0.000 1.070 219 S CB 0.822 64.032 63.200 0.016 0.000 1.004 219 S HN 0.172 nan 8.310 nan 0.000 0.493 220 L N 2.593 123.826 121.223 0.016 0.000 2.381 220 L HA 0.591 4.931 4.340 -0.000 0.000 0.268 220 L C -0.723 176.172 176.870 0.041 0.000 0.997 220 L CA -0.601 54.251 54.840 0.021 0.000 0.818 220 L CB 1.677 43.734 42.059 -0.002 0.000 1.310 220 L HN 0.600 nan 8.230 nan 0.000 0.416 221 L N 4.703 125.968 121.223 0.071 0.000 2.292 221 L HA 0.846 5.186 4.340 -0.000 0.000 0.284 221 L C -0.541 176.414 176.870 0.141 0.000 1.065 221 L CA -0.150 54.757 54.840 0.111 0.000 0.806 221 L CB 1.266 43.408 42.059 0.139 0.000 1.175 221 L HN 0.450 nan 8.230 nan 0.000 0.431 222 V N 0.858 120.849 119.914 0.127 0.000 3.078 222 V HA 0.625 4.745 4.120 -0.000 0.000 0.311 222 V C -1.083 175.095 176.094 0.140 0.000 1.138 222 V CA -0.711 61.634 62.300 0.075 0.000 1.007 222 V CB 1.957 33.776 31.823 -0.006 0.000 1.045 222 V HN 0.726 nan 8.190 nan 0.000 0.432 223 D N 1.818 122.266 120.400 0.079 0.000 2.485 223 D HA 0.325 4.965 4.640 -0.000 0.000 0.256 223 D C 1.562 177.884 176.300 0.036 0.000 1.141 223 D CA 0.489 54.569 54.000 0.134 0.000 0.942 223 D CB 0.915 41.875 40.800 0.266 0.000 1.003 223 D HN 0.912 nan 8.370 nan 0.000 0.507 224 T N 0.218 114.803 114.554 0.052 0.000 2.812 224 T HA -0.305 4.045 4.350 -0.000 0.000 0.261 224 T C 1.651 176.371 174.700 0.034 0.000 1.031 224 T CA 1.152 63.277 62.100 0.042 0.000 1.158 224 T CB 0.078 68.992 68.868 0.077 0.000 0.836 224 T HN 0.209 nan 8.240 nan 0.000 0.488 225 K N 1.415 121.850 120.400 0.058 0.000 2.029 225 K HA 0.341 4.661 4.320 -0.000 0.000 0.205 225 K C 2.949 179.381 176.600 -0.280 0.000 1.042 225 K CA 1.253 57.604 56.287 0.107 0.000 0.949 225 K CB -1.096 31.616 32.500 0.352 0.000 0.740 225 K HN 0.452 nan 8.250 nan 0.000 0.442 226 A N 0.268 122.689 122.820 -0.665 0.000 1.865 226 A HA -0.025 4.295 4.320 -0.000 0.000 0.217 226 A C 1.413 178.689 177.584 -0.513 0.000 1.191 226 A CA 2.430 53.618 52.037 -1.416 0.000 0.623 226 A CB -0.583 17.974 19.000 -0.738 0.000 0.826 226 A HN 0.488 nan 8.150 nan 0.000 0.444 227 G N -3.514 105.206 108.800 -0.132 0.000 2.188 227 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.112 227 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.112 227 G C -0.367 174.537 174.900 0.006 0.000 1.048 227 G CA -0.145 44.974 45.100 0.032 0.000 0.720 227 G HN 0.438 nan 8.290 nan 0.000 0.487 228 Y N -0.083 120.050 120.300 -0.279 0.000 2.545 228 Y HA 0.713 5.263 4.550 0.000 0.000 0.348 228 Y C 0.623 176.181 175.900 -0.569 0.000 1.002 228 Y CA -0.160 57.669 58.100 -0.453 0.000 1.039 228 Y CB 2.145 40.157 38.460 -0.746 0.000 1.271 228 Y HN 0.420 nan 8.280 nan 0.000 0.467 229 A N 1.027 123.610 122.820 -0.394 0.000 2.239 229 A HA 0.705 5.025 4.320 -0.000 0.000 0.303 229 A C -0.813 176.495 177.584 -0.459 0.000 1.114 229 A CA 0.206 52.056 52.037 -0.313 0.000 0.871 229 A CB 0.393 19.290 19.000 -0.173 0.000 1.201 229 A HN 0.756 nan 8.150 nan 0.000 0.506 230 F N -1.595 118.307 119.950 -0.080 0.000 2.532 230 F HA 0.213 4.740 4.527 -0.000 0.000 0.372 230 F C 0.338 176.055 175.800 -0.137 0.000 0.806 230 F CA 0.911 58.811 58.000 -0.167 0.000 0.992 230 F CB 0.328 39.285 39.000 -0.073 0.000 0.990 230 F HN 0.800 nan 8.300 nan 0.000 0.632 231 E N -0.581 119.691 120.200 0.121 0.000 2.398 231 E HA 0.321 4.671 4.350 -0.000 0.000 0.280 231 E C -1.044 175.587 176.600 0.051 0.000 1.122 231 E CA -0.985 55.457 56.400 0.070 0.000 0.873 231 E CB 1.680 31.433 29.700 0.090 0.000 1.294 231 E HN 0.011 nan 8.360 nan 0.000 0.435 232 R N 0.425 120.948 120.500 0.037 0.000 2.738 232 R HA 0.493 4.833 4.340 -0.000 0.000 0.275 232 R C -0.597 175.722 176.300 0.032 0.000 1.121 232 R CA -0.124 55.992 56.100 0.027 0.000 1.207 232 R CB 0.466 30.779 30.300 0.022 0.000 1.141 232 R HN 0.496 nan 8.270 nan 0.000 0.571 233 I N 2.164 122.749 120.570 0.025 0.000 2.741 233 I HA 0.172 4.342 4.170 -0.000 0.000 0.288 233 I C -2.421 173.707 176.117 0.018 0.000 1.482 233 I CA -2.262 59.052 61.300 0.024 0.000 1.050 233 I CB 1.703 39.720 38.000 0.028 0.000 1.388 233 I HN 0.646 nan 8.210 nan 0.000 0.428 234 P HA 0.274 nan 4.420 nan 0.000 0.268 234 P C -0.441 176.867 177.300 0.012 0.000 1.204 234 P CA -0.242 62.866 63.100 0.013 0.000 0.768 234 P CB 1.300 33.007 31.700 0.012 0.000 0.842 235 L N 4.252 125.481 121.223 0.010 0.000 2.440 235 L HA 0.612 4.952 4.340 -0.000 0.000 0.262 235 L C -0.662 176.213 176.870 0.008 0.000 1.072 235 L CA -0.758 54.087 54.840 0.009 0.000 0.798 235 L CB 1.671 43.735 42.059 0.009 0.000 1.307 235 L HN 0.320 nan 8.230 nan 0.000 0.475 236 V N -0.582 119.336 119.914 0.007 0.000 2.760 236 V HA 0.780 4.900 4.120 -0.000 0.000 0.309 236 V C -2.473 173.625 176.094 0.006 0.000 1.077 236 V CA -0.954 61.350 62.300 0.006 0.000 0.910 236 V CB 0.578 32.404 31.823 0.006 0.000 1.008 236 V HN 0.887 nan 8.190 nan 0.000 0.424 237 P HA 0.000 nan 4.420 nan 0.000 0.216 237 P CA 0.000 63.103 63.100 0.004 0.000 0.800 237 P CB 0.000 31.702 31.700 0.004 0.000 0.726