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_D 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 0.000 174.612 174.600 0.019 0.000 1.055 52 S CA 0.000 58.209 58.200 0.016 0.000 1.107 52 S CB 0.000 63.210 63.200 0.016 0.000 0.593 53 A N 2.301 125.140 122.820 0.032 0.000 2.276 53 A HA 0.282 4.602 4.320 -0.000 0.000 0.212 53 A C 1.790 179.435 177.584 0.101 0.000 1.230 53 A CA -0.101 51.964 52.037 0.047 0.000 0.844 53 A CB -0.321 18.714 19.000 0.058 0.000 0.860 53 A HN 0.635 nan 8.150 nan 0.000 0.486 54 R N -0.216 120.330 120.500 0.078 0.000 2.206 54 R HA 0.023 4.363 4.340 -0.000 0.000 0.198 54 R C 0.673 177.017 176.300 0.075 0.000 0.986 54 R CA 0.629 56.785 56.100 0.092 0.000 1.029 54 R CB -0.163 30.169 30.300 0.053 0.000 0.966 54 R HN 0.495 nan 8.270 nan 0.000 0.487 55 D N 0.833 121.257 120.400 0.039 0.000 2.117 55 D HA -0.078 4.562 4.640 -0.000 0.000 0.198 55 D C 1.950 178.253 176.300 0.006 0.000 0.982 55 D CA 1.010 55.022 54.000 0.020 0.000 0.828 55 D CB 0.070 40.875 40.800 0.008 0.000 0.967 55 D HN 0.173 nan 8.370 nan 0.000 0.464 56 I N 0.300 120.855 120.570 -0.024 0.000 2.179 56 I HA -0.260 3.910 4.170 -0.000 0.000 0.242 56 I C 2.176 178.230 176.117 -0.105 0.000 1.088 56 I CA 1.291 62.537 61.300 -0.090 0.000 1.357 56 I CB -0.444 37.459 38.000 -0.163 0.000 1.051 56 I HN 0.028 nan 8.210 nan 0.000 0.409 57 H N -0.243 118.827 119.070 -0.000 0.000 2.428 57 H HA -0.121 4.435 4.556 0.000 0.000 0.296 57 H C 2.254 177.582 175.328 -0.000 0.000 1.062 57 H CA 0.956 57.004 56.048 -0.000 0.000 1.350 57 H CB 0.110 29.872 29.762 -0.000 0.000 1.403 57 H HN 0.346 nan 8.280 nan 0.000 0.533 58 Q N 0.388 120.253 119.800 0.110 0.000 2.224 58 Q HA -0.119 4.221 4.340 -0.000 0.000 0.203 58 Q C 1.749 177.772 176.000 0.038 0.000 0.970 58 Q CA 0.915 56.754 55.803 0.061 0.000 0.865 58 Q CB 0.225 28.988 28.738 0.041 0.000 0.922 58 Q HN 0.527 nan 8.270 nan 0.000 0.445 59 L N -0.382 120.856 121.223 0.026 0.000 2.200 59 L HA -0.016 4.324 4.340 -0.000 0.000 0.200 59 L C 1.990 178.866 176.870 0.011 0.000 1.072 59 L CA 0.539 55.386 54.840 0.011 0.000 0.787 59 L CB -0.308 41.750 42.059 -0.002 0.000 0.957 59 L HN 0.170 nan 8.230 nan 0.000 0.459 60 E N 0.357 120.562 120.200 0.007 0.000 2.394 60 E HA -0.234 4.116 4.350 -0.000 0.000 0.202 60 E C 1.880 178.497 176.600 0.030 0.000 1.029 60 E CA 0.920 57.327 56.400 0.012 0.000 0.855 60 E CB 0.091 29.796 29.700 0.008 0.000 0.770 60 E HN 0.485 nan 8.360 nan 0.000 0.527 61 A N 0.603 123.445 122.820 0.036 0.000 1.887 61 A HA -0.004 4.316 4.320 -0.000 0.000 0.210 61 A C 1.997 179.592 177.584 0.020 0.000 1.221 61 A CA 0.464 52.520 52.037 0.032 0.000 0.635 61 A CB -0.131 18.891 19.000 0.037 0.000 0.881 61 A HN 0.021 nan 8.150 nan 0.000 0.456 62 R N -0.379 120.131 120.500 0.017 0.000 2.152 62 R HA -0.021 4.319 4.340 -0.000 0.000 0.232 62 R C 1.925 178.230 176.300 0.008 0.000 1.117 62 R CA 1.225 57.331 56.100 0.011 0.000 0.981 62 R CB -0.305 30.000 30.300 0.009 0.000 0.870 62 R HN 0.624 nan 8.270 nan 0.000 0.451 63 I N 0.686 121.261 120.570 0.008 0.000 2.179 63 I HA -0.280 3.890 4.170 -0.000 0.000 0.242 63 I C 0.991 177.112 176.117 0.006 0.000 1.088 63 I CA 1.659 62.962 61.300 0.005 0.000 1.357 63 I CB -0.047 37.955 38.000 0.003 0.000 1.051 63 I HN 0.181 nan 8.210 nan 0.000 0.409 64 D N -0.265 120.140 120.400 0.009 0.000 2.317 64 D HA -0.113 4.527 4.640 -0.000 0.000 0.211 64 D C 2.192 178.497 176.300 0.008 0.000 0.966 64 D CA 0.656 54.661 54.000 0.009 0.000 0.876 64 D CB 0.227 41.035 40.800 0.013 0.000 0.927 64 D HN 0.240 nan 8.370 nan 0.000 0.519 65 S N 0.081 115.787 115.700 0.009 0.000 2.343 65 S HA -0.062 4.408 4.470 -0.000 0.000 0.219 65 S C 2.088 176.691 174.600 0.005 0.000 1.033 65 S CA 0.677 58.881 58.200 0.007 0.000 1.014 65 S CB -0.147 63.057 63.200 0.008 0.000 0.915 65 S HN 0.157 nan 8.310 nan 0.000 0.435 66 L N 1.135 122.361 121.223 0.005 0.000 2.056 66 L HA -0.039 4.301 4.340 -0.000 0.000 0.207 66 L C 2.781 179.653 176.870 0.003 0.000 1.078 66 L CA 1.189 56.031 54.840 0.003 0.000 0.749 66 L CB -0.585 41.476 42.059 0.003 0.000 0.901 66 L HN 0.376 nan 8.230 nan 0.000 0.433 67 A N -0.191 122.631 122.820 0.003 0.000 2.070 67 A HA -0.128 4.192 4.320 -0.000 0.000 0.220 67 A C 2.445 180.031 177.584 0.003 0.000 1.159 67 A CA 1.638 53.676 52.037 0.003 0.000 0.656 67 A CB -0.523 18.479 19.000 0.003 0.000 0.800 67 A HN 0.426 nan 8.150 nan 0.000 0.453 68 A N -0.123 122.699 122.820 0.003 0.000 1.855 68 A HA -0.028 4.292 4.320 -0.000 0.000 0.213 68 A C 2.218 179.803 177.584 0.003 0.000 1.195 68 A CA 1.205 53.244 52.037 0.003 0.000 0.610 68 A CB -0.374 18.628 19.000 0.004 0.000 0.837 68 A HN 0.491 nan 8.150 nan 0.000 0.444 69 R N -0.220 120.282 120.500 0.002 0.000 2.092 69 R HA -0.055 4.285 4.340 -0.000 0.000 0.231 69 R C 2.111 178.412 176.300 0.002 0.000 1.119 69 R CA 1.239 57.340 56.100 0.002 0.000 0.970 69 R CB -0.347 29.954 30.300 0.002 0.000 0.864 69 R HN 0.587 nan 8.270 nan 0.000 0.440 70 N N 0.349 119.050 118.700 0.002 0.000 2.223 70 N HA -0.138 4.603 4.740 -0.000 0.000 0.185 70 N C 1.644 177.154 175.510 0.001 0.000 1.016 70 N CA 1.632 54.682 53.050 0.001 0.000 0.863 70 N CB 0.097 38.585 38.487 0.001 0.000 0.983 70 N HN 0.213 nan 8.380 nan 0.000 0.429 71 S N 0.913 116.614 115.700 0.001 0.000 2.423 71 S HA -0.115 4.355 4.470 -0.000 0.000 0.231 71 S C 1.578 176.178 174.600 0.001 0.000 1.014 71 S CA 0.922 59.123 58.200 0.001 0.000 0.965 71 S CB -0.086 63.115 63.200 0.001 0.000 0.785 71 S HN 0.461 nan 8.310 nan 0.000 0.495 72 K N 0.095 120.496 120.400 0.001 0.000 2.358 72 K HA 0.421 4.741 4.320 -0.000 0.000 0.200 72 K C 1.638 178.239 176.600 0.001 0.000 1.030 72 K CA -0.054 56.234 56.287 0.001 0.000 1.097 72 K CB -0.173 32.328 32.500 0.001 0.000 0.862 72 K HN 0.273 nan 8.250 nan 0.000 0.534 73 L N 0.782 122.006 121.223 0.001 0.000 2.034 73 L HA 0.099 4.439 4.340 -0.000 0.000 0.203 73 L C 2.364 179.234 176.870 0.000 0.000 1.074 73 L CA 1.146 55.986 54.840 0.001 0.000 0.748 73 L CB -0.259 41.801 42.059 0.001 0.000 0.905 73 L HN 0.176 nan 8.230 nan 0.000 0.439 74 M N -0.233 119.368 119.600 0.000 0.000 2.699 74 M HA -0.241 4.239 4.480 -0.000 0.000 0.253 74 M C 1.784 178.084 176.300 0.000 0.000 1.062 74 M CA 1.593 56.893 55.300 0.000 0.000 1.050 74 M CB -0.225 32.376 32.600 0.000 0.000 1.380 74 M HN 0.370 nan 8.290 nan 0.000 0.520 75 E N -1.521 118.680 120.200 0.000 0.000 2.332 75 E HA -0.052 4.298 4.350 -0.000 0.000 0.202 75 E C 1.727 178.327 176.600 0.000 0.000 0.877 75 E CA 0.929 57.329 56.400 0.000 0.000 0.979 75 E CB -0.310 29.390 29.700 0.000 0.000 0.969 75 E HN 0.393 nan 8.360 nan 0.000 0.495 76 T N 0.245 114.799 114.554 0.000 0.000 2.788 76 T HA -0.140 4.210 4.350 -0.000 0.000 0.268 76 T C 1.982 176.682 174.700 -0.000 0.000 1.044 76 T CA 1.095 63.195 62.100 0.000 0.000 1.139 76 T CB -0.493 68.375 68.868 0.000 0.000 0.867 76 T HN 0.192 nan 8.240 nan 0.000 0.454 77 L N 0.684 121.907 121.223 -0.000 0.000 1.971 77 L HA -0.116 4.224 4.340 -0.000 0.000 0.215 77 L C 2.832 179.701 176.870 -0.000 0.000 1.072 77 L CA 1.770 56.610 54.840 -0.000 0.000 0.758 77 L CB -0.389 41.670 42.059 -0.000 0.000 0.889 77 L HN 0.107 nan 8.230 nan 0.000 0.433 78 K N -0.462 119.938 120.400 -0.000 0.000 2.360 78 K HA -0.240 4.080 4.320 -0.000 0.000 0.201 78 K C 1.894 178.494 176.600 -0.000 0.000 1.046 78 K CA 1.477 57.764 56.287 -0.000 0.000 0.940 78 K CB -0.010 32.490 32.500 -0.000 0.000 0.748 78 K HN 0.548 nan 8.250 nan 0.000 0.465 79 E N -0.035 120.165 120.200 -0.000 0.000 2.057 79 E HA -0.029 4.321 4.350 -0.000 0.000 0.190 79 E C 1.924 178.523 176.600 -0.000 0.000 0.969 79 E CA 0.601 57.001 56.400 -0.000 0.000 0.812 79 E CB 0.046 29.745 29.700 -0.000 0.000 0.777 79 E HN 0.212 nan 8.360 nan 0.000 0.455 80 A N 1.801 124.621 122.820 -0.000 0.000 1.908 80 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 80 A C 2.168 179.751 177.584 -0.001 0.000 1.181 80 A CA 1.307 53.344 52.037 -0.000 0.000 0.627 80 A CB -0.574 18.426 19.000 -0.000 0.000 0.818 80 A HN 0.107 nan 8.150 nan 0.000 0.445 81 R N -0.227 120.273 120.500 -0.001 0.000 2.127 81 R HA -0.175 4.165 4.340 -0.000 0.000 0.238 81 R C 2.107 178.407 176.300 -0.001 0.000 1.134 81 R CA 2.002 58.102 56.100 -0.001 0.000 0.975 81 R CB -0.359 29.941 30.300 -0.001 0.000 0.865 81 R HN 0.757 nan 8.270 nan 0.000 0.447 82 Q N -0.411 119.388 119.800 -0.001 0.000 2.123 82 Q HA -0.124 4.216 4.340 -0.000 0.000 0.199 82 Q C 2.083 178.083 176.000 -0.001 0.000 0.966 82 Q CA 1.346 57.148 55.803 -0.001 0.000 0.845 82 Q CB 0.123 28.860 28.738 -0.001 0.000 0.907 82 Q HN 0.409 nan 8.270 nan 0.000 0.439 83 Q N 0.032 119.831 119.800 -0.001 0.000 2.245 83 Q HA -0.046 4.294 4.340 -0.000 0.000 0.201 83 Q C 1.895 177.895 176.000 -0.001 0.000 0.955 83 Q CA 0.541 56.344 55.803 -0.001 0.000 0.870 83 Q CB 0.137 28.874 28.738 -0.001 0.000 0.945 83 Q HN 0.325 nan 8.270 nan 0.000 0.461 84 L N 0.102 121.325 121.223 -0.001 0.000 2.201 84 L HA -0.107 4.233 4.340 -0.000 0.000 0.212 84 L C 1.751 178.621 176.870 -0.001 0.000 1.105 84 L CA 0.721 55.560 54.840 -0.001 0.000 0.775 84 L CB 0.124 42.183 42.059 -0.001 0.000 0.913 84 L HN 0.249 nan 8.230 nan 0.000 0.440 85 L N -1.338 119.884 121.223 -0.001 0.000 2.599 85 L HA 0.041 4.381 4.340 -0.000 0.000 0.230 85 L C 1.977 178.846 176.870 -0.001 0.000 1.141 85 L CA 0.626 55.465 54.840 -0.001 0.000 0.877 85 L CB -0.003 42.055 42.059 -0.001 0.000 1.009 85 L HN 0.261 nan 8.230 nan 0.000 0.447 86 A N -1.194 121.625 122.820 -0.001 0.000 1.970 86 A HA 0.107 4.427 4.320 -0.000 0.000 0.204 86 A C 1.918 179.501 177.584 -0.001 0.000 1.325 86 A CA 0.006 52.042 52.037 -0.001 0.000 0.767 86 A CB -0.149 18.850 19.000 -0.001 0.000 0.949 86 A HN 0.167 nan 8.150 nan 0.000 0.481 87 L N -0.248 120.974 121.223 -0.001 0.000 1.970 87 L HA -0.168 4.172 4.340 -0.000 0.000 0.212 87 L C 2.752 179.622 176.870 -0.001 0.000 1.071 87 L CA 1.996 56.835 54.840 -0.001 0.000 0.751 87 L CB -0.868 41.191 42.059 -0.001 0.000 0.889 87 L HN 0.474 nan 8.230 nan 0.000 0.432 88 R N 0.464 120.964 120.500 -0.001 0.000 2.103 88 R HA -0.255 4.085 4.340 -0.000 0.000 0.242 88 R C 2.066 178.365 176.300 -0.001 0.000 1.142 88 R CA 1.950 58.049 56.100 -0.001 0.000 0.960 88 R CB -0.156 30.143 30.300 -0.001 0.000 0.858 88 R HN 0.266 nan 8.270 nan 0.000 0.439 89 E N 0.144 120.343 120.200 -0.001 0.000 2.267 89 E HA -0.179 4.171 4.350 -0.000 0.000 0.197 89 E C 1.561 178.160 176.600 -0.001 0.000 0.998 89 E CA 1.202 57.602 56.400 -0.001 0.000 0.830 89 E CB 0.144 29.843 29.700 -0.002 0.000 0.751 89 E HN 0.296 nan 8.360 nan 0.000 0.491 90 E N -0.988 119.211 120.200 -0.001 0.000 2.166 90 E HA -0.017 4.333 4.350 -0.000 0.000 0.192 90 E C 2.059 178.659 176.600 -0.000 0.000 0.967 90 E CA 0.460 56.860 56.400 -0.001 0.000 0.840 90 E CB 0.203 29.902 29.700 -0.001 0.000 0.795 90 E HN 0.156 nan 8.360 nan 0.000 0.470 91 V N 2.178 122.092 119.914 0.000 0.000 2.343 91 V HA -0.242 3.878 4.120 -0.000 0.000 0.247 91 V C 1.714 177.808 176.094 0.001 0.000 1.051 91 V CA 1.982 64.282 62.300 0.001 0.000 1.036 91 V CB -0.455 31.368 31.823 0.000 0.000 0.654 91 V HN 0.105 nan 8.190 nan 0.000 0.451 92 D N -0.010 120.390 120.400 -0.000 0.000 2.149 92 D HA -0.150 4.490 4.640 -0.000 0.000 0.198 92 D C 2.324 178.624 176.300 0.000 0.000 0.990 92 D CA 1.141 55.141 54.000 -0.000 0.000 0.839 92 D CB -0.268 40.531 40.800 -0.001 0.000 0.948 92 D HN 0.343 nan 8.370 nan 0.000 0.460 93 R N -0.208 120.292 120.500 -0.000 0.000 2.323 93 R HA 0.120 4.460 4.340 -0.000 0.000 0.198 93 R C 1.876 178.176 176.300 -0.000 0.000 0.988 93 R CA -0.022 56.078 56.100 -0.001 0.000 1.041 93 R CB 0.090 30.389 30.300 -0.002 0.000 0.926 93 R HN 0.251 nan 8.270 nan 0.000 0.476 94 L N -1.237 119.987 121.223 0.001 0.000 2.034 94 L HA 0.023 4.363 4.340 -0.000 0.000 0.203 94 L C 2.470 179.343 176.870 0.005 0.000 1.074 94 L CA 1.293 56.135 54.840 0.003 0.000 0.748 94 L CB -0.658 41.404 42.059 0.005 0.000 0.905 94 L HN 0.252 nan 8.230 nan 0.000 0.439 95 G N -0.946 107.858 108.800 0.007 0.000 2.501 95 G HA2 -0.241 3.720 3.960 -0.000 0.000 0.220 95 G HA3 -0.241 3.720 3.960 -0.000 0.000 0.220 95 G C 0.853 175.757 174.900 0.006 0.000 1.114 95 G CA -0.114 44.992 45.100 0.010 0.000 0.757 95 G HN 0.332 nan 8.290 nan 0.000 0.559 96 Q N 1.437 121.237 119.800 0.001 0.000 2.286 96 Q HA 0.103 4.443 4.340 -0.000 0.000 0.290 96 Q C -1.911 174.085 176.000 -0.007 0.000 1.049 96 Q CA -1.523 54.277 55.803 -0.004 0.000 0.923 96 Q CB 0.764 29.500 28.738 -0.004 0.000 1.183 96 Q HN 0.127 nan 8.270 nan 0.000 0.383 97 P HA 0.039 nan 4.420 nan 0.000 0.269 97 P C -2.514 174.774 177.300 -0.020 0.000 1.211 97 P CA -0.810 62.276 63.100 -0.023 0.000 0.781 97 P CB -0.488 31.193 31.700 -0.031 0.000 0.877 98 P HA 0.326 nan 4.420 nan 0.000 0.279 98 P C -0.852 176.426 177.300 -0.036 0.000 1.239 98 P CA -0.101 62.977 63.100 -0.035 0.000 0.789 98 P CB 0.662 32.343 31.700 -0.032 0.000 0.933 99 S N 0.176 115.841 115.700 -0.059 0.000 2.536 99 S HA 0.730 5.200 4.470 -0.000 0.000 0.271 99 S C -0.180 174.366 174.600 -0.091 0.000 1.134 99 S CA -0.703 57.466 58.200 -0.050 0.000 0.897 99 S CB 2.033 65.213 63.200 -0.034 0.000 1.094 99 S HN 0.630 nan 8.310 nan 0.000 0.473 100 G N 0.394 109.185 108.800 -0.015 0.000 2.601 100 G HA2 0.763 4.723 3.960 -0.000 0.000 0.317 100 G HA3 0.763 4.723 3.960 -0.000 0.000 0.317 100 G C -1.446 173.598 174.900 0.239 0.000 1.246 100 G CA -0.575 44.538 45.100 0.022 0.000 1.012 100 G HN 0.599 nan 8.290 nan 0.000 0.494 101 Y N -1.550 118.756 120.300 0.010 0.000 2.805 101 Y HA 0.595 5.145 4.550 0.000 0.000 0.323 101 Y C 0.444 176.365 175.900 0.034 0.000 1.279 101 Y CA -0.354 57.755 58.100 0.015 0.000 1.103 101 Y CB 2.839 41.308 38.460 0.015 0.000 1.324 101 Y HN 1.110 nan 8.280 nan 0.000 0.498 102 G N 0.437 109.321 108.800 0.140 0.000 2.535 102 G HA2 0.148 4.108 3.960 -0.000 0.000 0.662 102 G HA3 0.148 4.108 3.960 -0.000 0.000 0.662 102 G C -1.906 173.040 174.900 0.076 0.000 1.417 102 G CA -1.101 44.076 45.100 0.128 0.000 0.866 102 G HN 0.481 nan 8.290 nan 0.000 0.647 103 V N 1.427 121.411 119.914 0.117 0.000 3.133 103 V HA 0.669 4.789 4.120 -0.000 0.000 0.305 103 V C 1.138 177.227 176.094 -0.008 0.000 1.084 103 V CA -0.040 62.282 62.300 0.035 0.000 1.089 103 V CB 1.475 33.325 31.823 0.044 0.000 1.073 103 V HN 1.283 nan 8.190 nan 0.000 0.477 104 L N 1.907 123.053 121.223 -0.129 0.000 2.325 104 L HA 0.554 4.894 4.340 -0.000 0.000 0.281 104 L C 0.256 176.946 176.870 -0.301 0.000 1.004 104 L CA -0.450 54.303 54.840 -0.145 0.000 0.823 104 L CB 1.373 43.369 42.059 -0.106 0.000 1.236 104 L HN 0.456 nan 8.230 nan 0.000 0.415 105 L N 4.335 125.423 121.223 -0.226 0.000 2.162 105 L HA 0.523 4.863 4.340 -0.000 0.000 0.205 105 L C 0.828 177.495 176.870 -0.337 0.000 1.086 105 L CA 1.412 56.068 54.840 -0.306 0.000 0.778 105 L CB 0.193 42.169 42.059 -0.139 0.000 0.928 105 L HN 0.946 nan 8.230 nan 0.000 0.446 106 A N -2.278 120.396 122.820 -0.244 0.000 2.610 106 A HA 0.600 4.920 4.320 -0.000 0.000 0.291 106 A C -0.637 176.806 177.584 -0.235 0.000 1.086 106 A CA -0.140 51.744 52.037 -0.256 0.000 0.677 106 A CB 0.559 19.387 19.000 -0.286 0.000 1.278 106 A HN 0.028 nan 8.150 nan 0.000 0.414 107 T N -1.017 113.405 114.554 -0.221 0.000 2.907 107 T HA 0.728 5.078 4.350 -0.000 0.000 0.284 107 T C -0.229 174.330 174.700 -0.235 0.000 1.004 107 T CA -0.130 61.876 62.100 -0.158 0.000 1.063 107 T CB 0.833 69.657 68.868 -0.073 0.000 0.992 107 T HN 0.668 nan 8.240 nan 0.000 0.483 108 H N -0.415 118.649 119.070 -0.009 0.000 2.797 108 H HA 0.346 4.902 4.556 -0.000 0.000 0.362 108 H C 0.852 176.179 175.328 -0.001 0.000 1.183 108 H CA -0.889 55.157 56.048 -0.003 0.000 1.197 108 H CB 1.840 31.602 29.762 -0.001 0.000 1.835 108 H HN 0.842 nan 8.280 nan 0.000 0.567 109 D N -0.029 120.484 120.400 0.188 0.000 2.183 109 D HA -0.145 4.495 4.640 -0.000 0.000 0.205 109 D C 0.359 176.688 176.300 0.049 0.000 0.962 109 D CA 0.750 54.801 54.000 0.085 0.000 0.849 109 D CB 0.124 40.963 40.800 0.065 0.000 0.978 109 D HN 0.668 nan 8.370 nan 0.000 0.488 110 D N 0.925 121.344 120.400 0.032 0.000 2.538 110 D HA 0.030 4.670 4.640 -0.000 0.000 0.234 110 D C -0.630 175.679 176.300 0.014 0.000 1.191 110 D CA -0.453 53.551 54.000 0.006 0.000 0.828 110 D CB -0.436 40.349 40.800 -0.025 0.000 0.981 110 D HN -0.133 nan 8.370 nan 0.000 0.490 111 D N 0.518 120.937 120.400 0.032 0.000 2.746 111 D HA -0.133 4.507 4.640 -0.000 0.000 0.241 111 D C -0.542 175.779 176.300 0.036 0.000 1.140 111 D CA 1.332 55.350 54.000 0.030 0.000 0.707 111 D CB -1.479 39.331 40.800 0.016 0.000 1.034 111 D HN 0.566 nan 8.370 nan 0.000 0.423 112 T N -3.380 111.216 114.554 0.070 0.000 2.900 112 T HA 0.816 5.166 4.350 -0.000 0.000 0.303 112 T C -0.255 174.531 174.700 0.144 0.000 1.142 112 T CA -0.680 61.475 62.100 0.091 0.000 1.007 112 T CB 2.570 71.475 68.868 0.062 0.000 1.156 112 T HN 0.297 nan 8.240 nan 0.000 0.490 113 V N -1.046 118.938 119.914 0.116 0.000 3.087 113 V HA 0.683 4.803 4.120 -0.000 0.000 0.306 113 V C -1.550 174.577 176.094 0.055 0.000 1.187 113 V CA -1.120 61.219 62.300 0.065 0.000 0.999 113 V CB 2.186 34.018 31.823 0.015 0.000 1.049 113 V HN 0.907 nan 8.190 nan 0.000 0.431 114 D N 2.305 122.700 120.400 -0.008 0.000 2.467 114 D HA 0.574 5.214 4.640 -0.000 0.000 0.220 114 D C 0.101 176.400 176.300 -0.002 0.000 1.103 114 D CA 0.137 54.139 54.000 0.004 0.000 0.886 114 D CB 1.403 42.184 40.800 -0.031 0.000 1.025 114 D HN 0.691 nan 8.370 nan 0.000 0.514 115 V N -0.190 119.744 119.914 0.035 0.000 3.211 115 V HA 0.569 4.689 4.120 -0.000 0.000 0.319 115 V C -0.046 176.137 176.094 0.149 0.000 1.096 115 V CA -0.948 61.389 62.300 0.061 0.000 1.029 115 V CB 1.589 33.437 31.823 0.043 0.000 1.137 115 V HN 0.309 nan 8.190 nan 0.000 0.453 116 F N 1.002 120.947 119.950 -0.009 0.000 2.566 116 F HA 0.432 4.959 4.527 0.000 0.000 0.347 116 F C 0.531 176.349 175.800 0.030 0.000 1.515 116 F CA -0.132 57.878 58.000 0.016 0.000 1.103 116 F CB 0.394 39.406 39.000 0.020 0.000 1.385 116 F HN 0.840 nan 8.300 nan 0.000 0.560 117 T N -0.165 114.377 114.554 -0.020 0.000 2.766 117 T HA 0.207 4.557 4.350 -0.000 0.000 0.295 117 T C 0.854 175.473 174.700 -0.134 0.000 1.024 117 T CA 0.294 62.384 62.100 -0.017 0.000 1.018 117 T CB 0.873 69.743 68.868 0.004 0.000 1.002 117 T HN 0.457 nan 8.240 nan 0.000 0.532 118 S N 1.428 117.094 115.700 -0.058 0.000 3.229 118 S HA -0.136 4.334 4.470 -0.000 0.000 0.319 118 S C 1.407 175.895 174.600 -0.187 0.000 0.897 118 S CA 1.009 59.163 58.200 -0.077 0.000 1.333 118 S CB -2.079 61.087 63.200 -0.056 0.000 0.914 118 S HN 2.026 nan 8.310 nan 0.000 0.498 119 G N 0.848 109.501 108.800 -0.245 0.000 2.205 119 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.269 119 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.269 119 G C 0.008 174.497 174.900 -0.685 0.000 0.977 119 G CA 0.887 45.792 45.100 -0.324 0.000 0.652 119 G HN 1.088 nan 8.290 nan 0.000 0.539 120 R N -1.357 118.621 120.500 -0.870 0.000 2.771 120 R HA 0.742 5.082 4.340 -0.000 0.000 0.274 120 R C -0.469 175.495 176.300 -0.559 0.000 0.987 120 R CA -1.195 54.525 56.100 -0.632 0.000 0.908 120 R CB 1.496 31.642 30.300 -0.257 0.000 1.213 120 R HN 0.082 nan 8.270 nan 0.000 0.468 121 K N 1.866 122.150 120.400 -0.193 0.000 2.368 121 K HA 0.257 4.577 4.320 -0.000 0.000 0.282 121 K C -0.740 175.859 176.600 -0.002 0.000 1.035 121 K CA 0.376 56.687 56.287 0.040 0.000 0.973 121 K CB 0.644 33.245 32.500 0.167 0.000 0.957 121 K HN 0.514 nan 8.250 nan 0.000 0.474 122 M N 3.451 123.064 119.600 0.023 0.000 2.284 122 M HA 0.215 4.695 4.480 -0.000 0.000 0.281 122 M C -1.000 175.323 176.300 0.038 0.000 1.083 122 M CA -0.587 54.722 55.300 0.014 0.000 0.965 122 M CB 2.342 34.931 32.600 -0.017 0.000 1.717 122 M HN 0.502 nan 8.290 nan 0.000 0.479 123 R N 2.750 123.278 120.500 0.046 0.000 2.221 123 R HA 0.724 5.064 4.340 -0.000 0.000 0.327 123 R C -1.546 174.779 176.300 0.042 0.000 1.033 123 R CA -0.110 56.028 56.100 0.064 0.000 0.887 123 R CB 0.842 31.191 30.300 0.082 0.000 1.057 123 R HN 0.671 nan 8.270 nan 0.000 0.455 124 L N 2.847 124.097 121.223 0.045 0.000 2.381 124 L HA 0.421 4.761 4.340 -0.000 0.000 0.268 124 L C -0.152 176.735 176.870 0.028 0.000 0.997 124 L CA -0.879 53.978 54.840 0.029 0.000 0.818 124 L CB 2.566 44.639 42.059 0.024 0.000 1.310 124 L HN 0.703 nan 8.230 nan 0.000 0.416 125 T N -0.745 113.820 114.554 0.018 0.000 2.761 125 T HA 0.364 4.714 4.350 -0.000 0.000 0.296 125 T C 0.025 174.734 174.700 0.014 0.000 0.934 125 T CA -0.854 61.255 62.100 0.015 0.000 1.091 125 T CB 0.190 69.063 68.868 0.008 0.000 0.896 125 T HN 0.621 nan 8.240 nan 0.000 0.515 126 C N 1.669 120.977 119.300 0.014 0.000 2.401 126 C HA 0.859 5.319 4.460 -0.000 0.000 0.356 126 C C 0.750 175.745 174.990 0.008 0.000 1.192 126 C CA -1.104 57.921 59.018 0.011 0.000 2.028 126 C CB 1.005 28.751 27.740 0.010 0.000 2.344 126 C HN 0.871 nan 8.230 nan 0.000 0.525 127 S N 1.394 117.098 115.700 0.006 0.000 2.562 127 S HA 0.431 4.901 4.470 -0.000 0.000 0.275 127 S C -1.201 173.400 174.600 0.002 0.000 1.281 127 S CA -0.858 57.344 58.200 0.004 0.000 1.045 127 S CB 0.821 64.023 63.200 0.004 0.000 0.962 127 S HN 0.723 nan 8.310 nan 0.000 0.503 128 P HA -0.143 nan 4.420 nan 0.000 0.218 128 P C 0.730 178.030 177.300 -0.001 0.000 1.150 128 P CA 1.155 64.255 63.100 0.001 0.000 0.841 128 P CB -0.072 31.629 31.700 0.001 0.000 0.784 129 N N -1.232 117.468 118.700 -0.001 0.000 2.651 129 N HA -0.088 4.652 4.740 -0.000 0.000 0.193 129 N C 0.353 175.859 175.510 -0.006 0.000 1.149 129 N CA 0.750 53.798 53.050 -0.003 0.000 0.933 129 N CB -0.380 38.106 38.487 -0.003 0.000 0.974 129 N HN 0.150 nan 8.380 nan 0.000 0.448 130 I N 0.456 121.023 120.570 -0.005 0.000 2.404 130 I HA 0.103 4.273 4.170 -0.000 0.000 0.293 130 I C -0.142 175.971 176.117 -0.006 0.000 0.992 130 I CA -1.463 59.833 61.300 -0.007 0.000 1.149 130 I CB 1.556 39.552 38.000 -0.006 0.000 1.315 130 I HN -0.166 nan 8.210 nan 0.000 0.446 131 D N 6.103 126.497 120.400 -0.010 0.000 2.435 131 D HA 0.223 4.863 4.640 -0.000 0.000 0.230 131 D C 0.998 177.294 176.300 -0.007 0.000 1.215 131 D CA 0.055 54.050 54.000 -0.009 0.000 0.947 131 D CB 1.127 41.919 40.800 -0.013 0.000 1.048 131 D HN 0.655 nan 8.370 nan 0.000 0.512 132 A N 3.387 126.207 122.820 -0.001 0.000 1.940 132 A HA -0.092 4.228 4.320 -0.000 0.000 0.219 132 A C 1.770 179.356 177.584 0.003 0.000 1.176 132 A CA 1.840 53.879 52.037 0.004 0.000 0.631 132 A CB 0.072 19.079 19.000 0.011 0.000 0.814 132 A HN 0.553 nan 8.150 nan 0.000 0.446 133 A N -0.920 121.903 122.820 0.004 0.000 2.431 133 A HA 0.361 4.681 4.320 -0.000 0.000 0.239 133 A C 1.615 179.202 177.584 0.004 0.000 1.230 133 A CA 0.909 52.949 52.037 0.005 0.000 0.928 133 A CB -0.315 18.692 19.000 0.011 0.000 1.006 133 A HN 0.826 nan 8.150 nan 0.000 0.520 134 S N 0.171 115.871 115.700 -0.001 0.000 2.763 134 S HA 0.305 4.775 4.470 -0.000 0.000 0.237 134 S C 0.123 174.717 174.600 -0.010 0.000 0.966 134 S CA -0.242 57.956 58.200 -0.004 0.000 1.017 134 S CB -0.821 62.373 63.200 -0.009 0.000 0.780 134 S HN 0.347 nan 8.310 nan 0.000 0.476 135 L N 2.682 123.899 121.223 -0.009 0.000 2.288 135 L HA 0.372 4.712 4.340 -0.000 0.000 0.283 135 L C 0.064 176.935 176.870 0.001 0.000 1.072 135 L CA -0.552 54.279 54.840 -0.015 0.000 0.862 135 L CB 0.751 42.795 42.059 -0.024 0.000 1.245 135 L HN 0.216 nan 8.230 nan 0.000 0.432 136 K N 3.187 123.601 120.400 0.023 0.000 2.382 136 K HA 0.126 4.446 4.320 -0.000 0.000 0.275 136 K C -0.085 176.557 176.600 0.070 0.000 1.009 136 K CA -0.314 56.019 56.287 0.077 0.000 0.970 136 K CB 0.761 33.346 32.500 0.141 0.000 0.934 136 K HN 0.330 nan 8.250 nan 0.000 0.479 137 K N 1.456 121.895 120.400 0.064 0.000 2.351 137 K HA 0.039 4.359 4.320 -0.000 0.000 0.287 137 K C 0.264 176.831 176.600 -0.055 0.000 1.068 137 K CA 0.479 56.762 56.287 -0.005 0.000 0.998 137 K CB 0.178 32.705 32.500 0.044 0.000 0.968 137 K HN 0.876 nan 8.250 nan 0.000 0.464 138 G N 2.965 111.601 108.800 -0.274 0.000 2.756 138 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.272 138 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.272 138 G C -0.669 174.259 174.900 0.048 0.000 1.128 138 G CA -0.475 44.348 45.100 -0.462 0.000 1.145 138 G HN 0.571 nan 8.290 nan 0.000 0.545 139 Q N 0.828 120.676 119.800 0.079 0.000 2.274 139 Q HA 0.521 4.861 4.340 -0.000 0.000 0.268 139 Q C 0.389 176.368 176.000 -0.036 0.000 1.015 139 Q CA -0.477 55.452 55.803 0.209 0.000 0.775 139 Q CB 1.208 30.022 28.738 0.127 0.000 1.256 139 Q HN 0.402 nan 8.270 nan 0.000 0.442 140 T N 2.479 116.962 114.554 -0.118 0.000 2.765 140 T HA 0.117 4.467 4.350 -0.000 0.000 0.275 140 T C 0.486 175.020 174.700 -0.276 0.000 1.007 140 T CA 0.292 62.251 62.100 -0.235 0.000 1.175 140 T CB -0.248 68.402 68.868 -0.364 0.000 0.993 140 T HN 0.470 nan 8.240 nan 0.000 0.510 141 V N 1.376 121.156 119.914 -0.223 0.000 3.166 141 V HA 0.840 4.960 4.120 -0.000 0.000 0.317 141 V C -0.298 175.703 176.094 -0.154 0.000 1.136 141 V CA -1.584 60.610 62.300 -0.178 0.000 1.035 141 V CB 2.174 33.947 31.823 -0.084 0.000 1.110 141 V HN 0.865 nan 8.190 nan 0.000 0.450 142 R N 0.613 121.096 120.500 -0.029 0.000 2.803 142 R HA 0.863 5.203 4.340 -0.000 0.000 0.276 142 R C -2.004 174.366 176.300 0.118 0.000 0.978 142 R CA -0.739 55.455 56.100 0.155 0.000 0.939 142 R CB 1.846 32.293 30.300 0.245 0.000 1.179 142 R HN 0.807 nan 8.270 nan 0.000 0.472 143 L N 3.469 124.776 121.223 0.140 0.000 2.431 143 L HA 0.409 4.749 4.340 -0.000 0.000 0.266 143 L C -0.274 176.626 176.870 0.050 0.000 0.978 143 L CA -0.961 53.924 54.840 0.074 0.000 0.822 143 L CB 1.772 43.868 42.059 0.063 0.000 1.310 143 L HN 0.745 nan 8.230 nan 0.000 0.409 144 N N 1.067 119.785 118.700 0.030 0.000 2.327 144 N HA 0.111 4.851 4.740 -0.000 0.000 0.257 144 N C 0.589 176.105 175.510 0.010 0.000 1.281 144 N CA -0.373 52.686 53.050 0.015 0.000 0.942 144 N CB 0.873 39.366 38.487 0.010 0.000 1.199 144 N HN 0.770 nan 8.380 nan 0.000 0.532 145 E N 0.365 120.566 120.200 0.002 0.000 1.987 145 E HA -0.148 4.202 4.350 -0.000 0.000 0.214 145 E C 0.126 176.727 176.600 0.002 0.000 1.012 145 E CA 1.850 58.250 56.400 -0.000 0.000 0.881 145 E CB -0.609 29.089 29.700 -0.004 0.000 0.806 145 E HN 0.771 nan 8.360 nan 0.000 0.516 146 A N 0.802 123.623 122.820 0.001 0.000 2.526 146 A HA 0.129 4.449 4.320 -0.000 0.000 0.267 146 A C -0.374 177.213 177.584 0.005 0.000 1.095 146 A CA 0.074 52.112 52.037 0.001 0.000 0.775 146 A CB -0.698 18.303 19.000 0.001 0.000 1.036 146 A HN 0.335 nan 8.150 nan 0.000 0.510 147 L N 3.027 124.254 121.223 0.005 0.000 2.628 147 L HA 0.178 4.518 4.340 -0.000 0.000 0.274 147 L C 0.678 177.556 176.870 0.012 0.000 1.209 147 L CA 0.861 55.707 54.840 0.011 0.000 0.930 147 L CB -0.388 41.676 42.059 0.008 0.000 1.183 147 L HN 0.621 nan 8.230 nan 0.000 0.492 148 T N 2.122 116.685 114.554 0.016 0.000 3.172 148 T HA 0.358 4.708 4.350 -0.000 0.000 0.320 148 T C -0.432 174.280 174.700 0.019 0.000 1.085 148 T CA -0.598 61.511 62.100 0.015 0.000 1.052 148 T CB 1.560 70.435 68.868 0.011 0.000 1.107 148 T HN 0.200 nan 8.240 nan 0.000 0.458 149 V N 4.768 124.692 119.914 0.017 0.000 2.555 149 V HA 0.260 4.380 4.120 -0.000 0.000 0.286 149 V C 1.313 177.415 176.094 0.013 0.000 1.044 149 V CA -0.030 62.280 62.300 0.016 0.000 1.026 149 V CB 0.490 32.317 31.823 0.007 0.000 0.981 149 V HN 0.823 nan 8.190 nan 0.000 0.480 150 V N 1.660 121.585 119.914 0.018 0.000 3.405 150 V HA 0.357 4.477 4.120 -0.000 0.000 0.211 150 V C 0.827 176.924 176.094 0.005 0.000 1.151 150 V CA 0.046 62.354 62.300 0.015 0.000 1.323 150 V CB -0.429 31.407 31.823 0.022 0.000 1.357 150 V HN 0.722 nan 8.190 nan 0.000 0.506 151 E N 0.319 120.526 120.200 0.011 0.000 2.385 151 E HA 0.609 4.959 4.350 -0.000 0.000 0.254 151 E C -0.550 176.026 176.600 -0.039 0.000 1.228 151 E CA -0.005 56.390 56.400 -0.009 0.000 0.956 151 E CB 1.501 31.205 29.700 0.006 0.000 1.116 151 E HN 0.765 nan 8.360 nan 0.000 0.507 152 A N 0.025 122.806 122.820 -0.065 0.000 2.380 152 A HA 0.713 5.033 4.320 -0.000 0.000 0.315 152 A C -0.179 177.318 177.584 -0.144 0.000 1.101 152 A CA 0.032 52.004 52.037 -0.109 0.000 0.771 152 A CB 1.824 20.764 19.000 -0.100 0.000 1.287 152 A HN 0.655 nan 8.150 nan 0.000 0.436 153 G N -0.685 107.987 108.800 -0.213 0.000 3.302 153 G HA2 0.613 4.573 3.960 -0.000 0.000 0.170 153 G HA3 0.613 4.573 3.960 -0.000 0.000 0.170 153 G C 0.206 174.906 174.900 -0.333 0.000 1.119 153 G CA 0.601 45.555 45.100 -0.244 0.000 0.826 153 G HN 0.916 nan 8.290 nan 0.000 0.646 154 T N -0.962 113.364 114.554 -0.381 0.000 2.121 154 T HA 0.559 4.909 4.350 -0.000 0.000 0.197 154 T C -1.066 173.267 174.700 -0.612 0.000 0.822 154 T CA -0.164 61.575 62.100 -0.602 0.000 1.195 154 T CB 0.472 69.101 68.868 -0.399 0.000 3.009 154 T HN 0.099 nan 8.240 nan 0.000 0.449 155 F N 1.788 121.550 119.950 -0.313 0.000 2.646 155 F HA 0.514 5.041 4.527 -0.000 0.000 0.364 155 F C 0.052 175.539 175.800 -0.523 0.000 1.137 155 F CA -2.102 55.572 58.000 -0.543 0.000 1.085 155 F CB 0.475 39.217 39.000 -0.431 0.000 1.331 155 F HN 0.500 nan 8.300 nan 0.000 0.472 156 E N 2.023 121.991 120.200 -0.386 0.000 3.495 156 E HA 0.097 4.447 4.350 -0.000 0.000 0.272 156 E C 0.126 176.628 176.600 -0.163 0.000 0.845 156 E CA 0.664 56.921 56.400 -0.239 0.000 0.974 156 E CB 0.438 30.025 29.700 -0.188 0.000 0.919 156 E HN 0.676 nan 8.360 nan 0.000 0.556 157 A N 4.331 127.142 122.820 -0.016 0.000 2.985 157 A HA 0.442 4.762 4.320 -0.000 0.000 0.303 157 A C -1.075 176.559 177.584 0.083 0.000 1.048 157 A CA -0.128 51.938 52.037 0.048 0.000 1.016 157 A CB -0.036 18.987 19.000 0.038 0.000 1.118 157 A HN 0.407 nan 8.150 nan 0.000 0.529 158 V N -3.672 116.310 119.914 0.114 0.000 3.023 158 V HA 0.973 5.093 4.120 -0.000 0.000 0.294 158 V C 0.101 176.265 176.094 0.117 0.000 1.324 158 V CA -0.106 62.254 62.300 0.100 0.000 0.979 158 V CB 0.927 32.794 31.823 0.074 0.000 1.093 158 V HN 1.732 nan 8.190 nan 0.000 0.434 159 G N 1.904 110.758 108.800 0.089 0.000 2.384 159 G HA2 0.181 4.141 3.960 -0.000 0.000 0.150 159 G HA3 0.181 4.141 3.960 -0.000 0.000 0.150 159 G C -0.828 174.107 174.900 0.057 0.000 1.269 159 G CA -0.059 45.088 45.100 0.080 0.000 1.094 159 G HN 1.209 nan 8.290 nan 0.000 0.467 160 E N 0.264 120.497 120.200 0.054 0.000 2.360 160 E HA 0.396 4.746 4.350 -0.000 0.000 0.269 160 E C -0.497 176.130 176.600 0.045 0.000 1.022 160 E CA -0.459 55.967 56.400 0.043 0.000 0.887 160 E CB 0.409 30.145 29.700 0.061 0.000 0.990 160 E HN 0.235 nan 8.360 nan 0.000 0.426 161 I N 3.836 124.431 120.570 0.042 0.000 2.330 161 I HA 0.173 4.343 4.170 -0.000 0.000 0.289 161 I C -0.256 175.893 176.117 0.052 0.000 1.001 161 I CA -0.269 61.056 61.300 0.041 0.000 1.193 161 I CB 0.891 38.911 38.000 0.033 0.000 1.345 161 I HN 0.377 nan 8.210 nan 0.000 0.461 162 S N 4.098 119.820 115.700 0.037 0.000 2.664 162 S HA 0.732 5.202 4.470 -0.000 0.000 0.304 162 S C 0.215 174.823 174.600 0.013 0.000 1.099 162 S CA -0.684 57.535 58.200 0.030 0.000 1.003 162 S CB 2.020 65.226 63.200 0.010 0.000 1.092 162 S HN 0.682 nan 8.310 nan 0.000 0.525 163 T N 0.256 114.814 114.554 0.007 0.000 2.943 163 T HA 0.702 5.052 4.350 -0.000 0.000 0.284 163 T C -0.498 174.193 174.700 -0.016 0.000 1.015 163 T CA -0.948 61.150 62.100 -0.002 0.000 1.042 163 T CB 0.727 69.596 68.868 0.001 0.000 1.055 163 T HN 0.448 nan 8.240 nan 0.000 0.500 164 L N 0.070 121.281 121.223 -0.020 0.000 2.334 164 L HA 0.663 5.003 4.340 -0.000 0.000 0.273 164 L C 0.526 177.378 176.870 -0.030 0.000 1.013 164 L CA -1.125 53.696 54.840 -0.031 0.000 0.816 164 L CB 1.408 43.446 42.059 -0.035 0.000 1.278 164 L HN 0.850 nan 8.230 nan 0.000 0.431 165 R N 0.542 121.020 120.500 -0.037 0.000 2.195 165 R HA 0.257 4.597 4.340 -0.000 0.000 0.197 165 R C -0.338 175.941 176.300 -0.035 0.000 0.990 165 R CA 0.837 56.917 56.100 -0.034 0.000 1.048 165 R CB 0.782 31.060 30.300 -0.036 0.000 0.997 165 R HN 0.944 nan 8.270 nan 0.000 0.502 166 E N -0.896 119.278 120.200 -0.043 0.000 2.417 166 E HA 0.162 4.512 4.350 -0.000 0.000 0.280 166 E C -1.030 175.538 176.600 -0.052 0.000 1.112 166 E CA -0.794 55.580 56.400 -0.043 0.000 0.863 166 E CB 0.771 30.447 29.700 -0.040 0.000 1.346 166 E HN -0.149 nan 8.360 nan 0.000 0.443 167 I N 0.112 120.652 120.570 -0.050 0.000 3.653 167 I HA 0.420 4.590 4.170 -0.000 0.000 0.268 167 I C 0.268 176.348 176.117 -0.062 0.000 1.287 167 I CA -0.748 60.517 61.300 -0.058 0.000 0.839 167 I CB 0.126 38.094 38.000 -0.053 0.000 1.644 167 I HN 0.393 nan 8.210 nan 0.000 0.767 168 L N -0.306 120.877 121.223 -0.065 0.000 2.283 168 L HA 0.501 4.841 4.340 -0.000 0.000 0.259 168 L C 1.186 178.026 176.870 -0.049 0.000 1.027 168 L CA -0.939 53.862 54.840 -0.065 0.000 0.828 168 L CB 1.825 43.831 42.059 -0.088 0.000 1.380 168 L HN 0.736 nan 8.230 nan 0.000 0.425 169 A N 0.244 123.038 122.820 -0.044 0.000 1.884 169 A HA -0.257 4.063 4.320 -0.000 0.000 0.219 169 A C 1.528 179.102 177.584 -0.016 0.000 1.197 169 A CA 2.511 54.530 52.037 -0.030 0.000 0.637 169 A CB -0.658 18.324 19.000 -0.030 0.000 0.827 169 A HN 0.917 nan 8.150 nan 0.000 0.450 170 D N -1.501 118.888 120.400 -0.018 0.000 2.182 170 D HA 0.073 4.713 4.640 -0.000 0.000 0.201 170 D C 1.673 178.009 176.300 0.060 0.000 0.986 170 D CA 1.950 55.971 54.000 0.034 0.000 0.847 170 D CB -0.323 40.472 40.800 -0.007 0.000 0.942 170 D HN 0.695 nan 8.370 nan 0.000 0.467 171 G N -0.568 108.219 108.800 -0.021 0.000 2.238 171 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.270 171 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.270 171 G C 0.988 175.800 174.900 -0.146 0.000 0.977 171 G CA 0.901 45.949 45.100 -0.086 0.000 0.639 171 G HN 0.466 nan 8.290 nan 0.000 0.544 172 H N -0.061 118.999 119.070 -0.017 0.000 2.575 172 H HA 0.208 4.764 4.556 0.000 0.000 0.267 172 H C 1.451 176.757 175.328 -0.037 0.000 0.966 172 H CA 0.702 56.769 56.048 0.032 0.000 1.165 172 H CB 0.597 30.428 29.762 0.116 0.000 1.433 172 H HN 0.424 nan 8.280 nan 0.000 0.544 173 R N -0.018 120.458 120.500 -0.040 0.000 2.795 173 R HA 0.701 5.041 4.340 -0.000 0.000 0.275 173 R C -1.134 175.078 176.300 -0.147 0.000 0.981 173 R CA -0.703 55.288 56.100 -0.182 0.000 0.917 173 R CB 2.776 32.871 30.300 -0.342 0.000 1.202 173 R HN 0.043 nan 8.270 nan 0.000 0.469 174 A N 1.773 124.497 122.820 -0.161 0.000 2.539 174 A HA 0.537 4.857 4.320 -0.000 0.000 0.296 174 A C -1.736 175.774 177.584 -0.122 0.000 1.073 174 A CA -0.685 51.279 52.037 -0.122 0.000 0.700 174 A CB 1.589 20.534 19.000 -0.093 0.000 1.296 174 A HN 0.529 nan 8.150 nan 0.000 0.405 175 L N 1.897 123.061 121.223 -0.098 0.000 2.278 175 L HA 0.562 4.902 4.340 -0.000 0.000 0.287 175 L C -0.679 176.147 176.870 -0.074 0.000 1.072 175 L CA 0.143 54.931 54.840 -0.087 0.000 0.819 175 L CB 1.036 43.051 42.059 -0.074 0.000 1.176 175 L HN 0.472 nan 8.230 nan 0.000 0.435 176 V N 5.004 124.873 119.914 -0.075 0.000 2.555 176 V HA 0.485 4.605 4.120 -0.000 0.000 0.302 176 V C -0.334 175.727 176.094 -0.056 0.000 1.038 176 V CA -0.942 61.322 62.300 -0.061 0.000 0.887 176 V CB 1.665 33.450 31.823 -0.063 0.000 0.991 176 V HN 0.475 nan 8.190 nan 0.000 0.434 177 V N 4.531 124.418 119.914 -0.044 0.000 2.347 177 V HA 0.812 4.932 4.120 -0.000 0.000 0.280 177 V C 0.815 176.889 176.094 -0.034 0.000 1.021 177 V CA 0.593 62.864 62.300 -0.048 0.000 0.847 177 V CB 0.817 32.615 31.823 -0.042 0.000 0.990 177 V HN 0.998 nan 8.190 nan 0.000 0.444 178 G N 5.318 114.084 108.800 -0.056 0.000 2.820 178 G HA2 0.070 4.030 3.960 -0.000 0.000 0.158 178 G HA3 0.070 4.030 3.960 -0.000 0.000 0.158 178 G C 0.846 175.748 174.900 0.003 0.000 1.715 178 G CA 0.862 45.958 45.100 -0.008 0.000 1.057 178 G HN 0.956 nan 8.290 nan 0.000 0.525 179 H N -0.729 118.338 119.070 -0.007 0.000 2.334 179 H HA 0.295 4.851 4.556 -0.000 0.000 0.315 179 H C 2.057 177.383 175.328 -0.004 0.000 1.056 179 H CA 0.690 56.736 56.048 -0.003 0.000 1.418 179 H CB -0.887 28.875 29.762 0.000 0.000 1.464 179 H HN 0.401 nan 8.280 nan 0.000 0.587 180 A N 1.655 124.331 122.820 -0.240 0.000 2.305 180 A HA 0.021 4.341 4.320 -0.000 0.000 0.236 180 A C -0.265 177.249 177.584 -0.116 0.000 1.392 180 A CA 0.424 52.396 52.037 -0.108 0.000 1.205 180 A CB -0.966 17.984 19.000 -0.085 0.000 0.881 180 A HN 0.466 nan 8.150 nan 0.000 0.558 181 D N -0.272 120.067 120.400 -0.102 0.000 2.911 181 D HA -0.167 4.473 4.640 -0.000 0.000 0.227 181 D C 0.262 176.504 176.300 -0.096 0.000 1.164 181 D CA 1.593 55.546 54.000 -0.078 0.000 0.782 181 D CB -1.129 39.643 40.800 -0.046 0.000 1.094 181 D HN 0.920 nan 8.370 nan 0.000 0.425 182 E N 1.300 121.410 120.200 -0.149 0.000 2.259 182 E HA 0.155 4.505 4.350 -0.000 0.000 0.281 182 E C -0.399 176.138 176.600 -0.106 0.000 1.037 182 E CA -0.013 56.306 56.400 -0.135 0.000 0.854 182 E CB 0.671 30.258 29.700 -0.190 0.000 1.051 182 E HN 0.159 nan 8.360 nan 0.000 0.409 183 E N 5.299 125.451 120.200 -0.080 0.000 2.133 183 E HA 0.382 4.732 4.350 -0.000 0.000 0.274 183 E C -0.371 176.186 176.600 -0.071 0.000 0.930 183 E CA -0.594 55.763 56.400 -0.071 0.000 0.770 183 E CB 1.830 31.493 29.700 -0.062 0.000 1.104 183 E HN 0.438 nan 8.360 nan 0.000 0.403 184 R N 1.028 121.483 120.500 -0.074 0.000 2.960 184 R HA 0.680 5.020 4.340 -0.000 0.000 0.249 184 R C -0.891 175.351 176.300 -0.097 0.000 1.192 184 R CA -1.052 55.001 56.100 -0.078 0.000 1.035 184 R CB 1.640 31.898 30.300 -0.070 0.000 1.234 184 R HN 0.209 nan 8.270 nan 0.000 0.493 185 V N 2.266 122.112 119.914 -0.113 0.000 2.447 185 V HA 0.315 4.435 4.120 -0.000 0.000 0.292 185 V C -0.625 175.358 176.094 -0.184 0.000 1.021 185 V CA -0.551 61.654 62.300 -0.158 0.000 0.850 185 V CB 1.736 33.452 31.823 -0.178 0.000 1.005 185 V HN 0.543 nan 8.190 nan 0.000 0.426 186 V N 1.685 121.481 119.914 -0.197 0.000 2.994 186 V HA 0.748 4.868 4.120 -0.000 0.000 0.318 186 V C -0.569 175.353 176.094 -0.285 0.000 1.085 186 V CA -1.082 61.094 62.300 -0.206 0.000 0.998 186 V CB 1.697 33.409 31.823 -0.186 0.000 1.063 186 V HN 0.751 nan 8.190 nan 0.000 0.447 187 W N 0.812 121.739 121.300 -0.621 0.000 2.298 187 W HA 0.797 5.457 4.660 -0.000 0.000 0.358 187 W C -0.784 175.376 176.519 -0.598 0.000 1.241 187 W CA -1.255 55.700 57.345 -0.649 0.000 1.385 187 W CB -0.104 28.833 29.460 -0.871 0.000 1.225 187 W HN 0.361 nan 8.180 nan 0.000 0.654 188 L N 2.156 123.352 121.223 -0.046 0.000 2.313 188 L HA 0.670 5.010 4.340 -0.000 0.000 0.283 188 L C 0.433 177.372 176.870 0.115 0.000 1.013 188 L CA -1.057 53.780 54.840 -0.005 0.000 0.816 188 L CB 0.826 42.879 42.059 -0.010 0.000 1.236 188 L HN 0.550 nan 8.230 nan 0.000 0.419 189 A N 1.458 124.369 122.820 0.151 0.000 2.407 189 A HA 0.241 4.561 4.320 -0.000 0.000 0.248 189 A C 0.864 178.474 177.584 0.042 0.000 1.082 189 A CA -0.396 51.712 52.037 0.117 0.000 0.785 189 A CB 0.120 19.027 19.000 -0.154 0.000 1.020 189 A HN 0.877 nan 8.150 nan 0.000 0.489 190 D N 1.840 122.302 120.400 0.104 0.000 2.204 190 D HA -0.168 4.472 4.640 -0.000 0.000 0.189 190 D C -1.162 175.187 176.300 0.082 0.000 1.006 190 D CA 1.896 55.962 54.000 0.110 0.000 0.855 190 D CB -2.223 38.662 40.800 0.142 0.000 0.946 190 D HN 0.406 nan 8.370 nan 0.000 0.448 191 P HA -0.020 nan 4.420 nan 0.000 0.292 191 P C 0.292 177.627 177.300 0.058 0.000 1.493 191 P CA 0.734 63.903 63.100 0.116 0.000 0.786 191 P CB -0.703 31.136 31.700 0.232 0.000 1.716 192 L N -2.097 119.146 121.223 0.034 0.000 3.503 192 L HA 0.189 4.529 4.340 -0.000 0.000 0.327 192 L C 0.621 177.490 176.870 -0.001 0.000 1.108 192 L CA 0.016 54.864 54.840 0.015 0.000 1.214 192 L CB 0.224 42.285 42.059 0.003 0.000 1.806 192 L HN -0.105 nan 8.230 nan 0.000 0.610 193 I N -1.678 118.890 120.570 -0.004 0.000 3.061 193 I HA 0.617 4.787 4.170 -0.000 0.000 0.341 193 I C 0.292 176.407 176.117 -0.004 0.000 1.457 193 I CA -0.949 60.336 61.300 -0.025 0.000 0.921 193 I CB 0.579 38.529 38.000 -0.083 0.000 1.845 193 I HN -0.057 nan 8.210 nan 0.000 0.535 194 A N 1.650 124.483 122.820 0.021 0.000 2.366 194 A HA 0.490 4.810 4.320 -0.000 0.000 0.272 194 A C 1.427 179.019 177.584 0.014 0.000 1.135 194 A CA -0.382 51.672 52.037 0.027 0.000 0.804 194 A CB 0.491 19.517 19.000 0.043 0.000 1.064 194 A HN 0.551 nan 8.150 nan 0.000 0.499 195 E N 2.708 122.914 120.200 0.010 0.000 2.086 195 E HA -0.274 4.076 4.350 -0.000 0.000 0.200 195 E C 0.342 176.946 176.600 0.007 0.000 1.012 195 E CA 1.725 58.128 56.400 0.004 0.000 0.812 195 E CB -0.785 28.919 29.700 0.006 0.000 0.743 195 E HN 0.947 nan 8.360 nan 0.000 0.453 196 D N 1.243 121.651 120.400 0.012 0.000 2.789 196 D HA 0.012 4.652 4.640 -0.000 0.000 0.249 196 D C -0.086 176.222 176.300 0.013 0.000 1.290 196 D CA 0.361 54.368 54.000 0.012 0.000 0.989 196 D CB -0.655 40.154 40.800 0.015 0.000 1.145 196 D HN 0.093 nan 8.370 nan 0.000 0.449 197 L N -0.192 121.037 121.223 0.010 0.000 2.346 197 L HA 0.471 4.811 4.340 -0.000 0.000 0.276 197 L C -2.150 174.724 176.870 0.006 0.000 1.006 197 L CA -2.538 52.308 54.840 0.010 0.000 0.817 197 L CB 1.872 43.937 42.059 0.010 0.000 1.272 197 L HN -0.165 nan 8.230 nan 0.000 0.421 198 P HA 0.010 nan 4.420 nan 0.000 0.268 198 P C -0.535 176.766 177.300 0.003 0.000 1.208 198 P CA -0.085 63.018 63.100 0.005 0.000 0.777 198 P CB 0.664 32.367 31.700 0.006 0.000 0.875 199 D N 0.686 121.087 120.400 0.001 0.000 2.395 199 D HA 0.191 4.831 4.640 -0.000 0.000 0.226 199 D C 1.536 177.836 176.300 -0.000 0.000 1.146 199 D CA 0.658 54.658 54.000 -0.000 0.000 0.830 199 D CB -0.028 40.772 40.800 -0.002 0.000 0.958 199 D HN 0.564 nan 8.370 nan 0.000 0.501 200 G N 0.708 109.509 108.800 0.001 0.000 4.890 200 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.221 200 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.221 200 G C 0.266 175.167 174.900 0.002 0.000 1.472 200 G CA -0.158 44.943 45.100 0.002 0.000 0.962 200 G HN 0.406 nan 8.290 nan 0.000 0.671 201 L N 0.798 122.022 121.223 0.001 0.000 0.588 201 L HA -0.085 4.255 4.340 -0.000 0.000 0.356 201 L C -1.295 175.576 176.870 0.000 0.000 1.005 201 L CA 0.232 55.072 54.840 0.000 0.000 1.223 201 L CB -0.820 41.239 42.059 0.001 0.000 0.021 201 L HN 0.688 nan 8.230 nan 0.000 0.093 202 P HA 0.027 nan 4.420 nan 0.000 0.271 202 P C -0.538 176.763 177.300 0.001 0.000 1.238 202 P CA 0.116 63.216 63.100 0.000 0.000 0.794 202 P CB 0.371 32.071 31.700 -0.000 0.000 0.959 203 E N -0.492 119.709 120.200 0.001 0.000 2.723 203 E HA 0.308 4.658 4.350 -0.000 0.000 0.219 203 E C 0.316 176.917 176.600 0.002 0.000 1.060 203 E CA -0.249 56.152 56.400 0.002 0.000 1.291 203 E CB 0.110 29.811 29.700 0.002 0.000 1.265 203 E HN 0.427 nan 8.360 nan 0.000 0.438 204 A N 0.580 123.401 122.820 0.001 0.000 2.469 204 A HA 0.254 4.574 4.320 -0.000 0.000 0.245 204 A C 0.511 178.096 177.584 0.001 0.000 1.221 204 A CA -0.180 51.857 52.037 0.001 0.000 0.946 204 A CB 0.477 19.478 19.000 0.001 0.000 1.049 204 A HN 0.202 nan 8.150 nan 0.000 0.529 205 L N 1.626 122.850 121.223 0.002 0.000 2.335 205 L HA 0.229 4.569 4.340 -0.000 0.000 0.268 205 L C 0.427 177.298 176.870 0.003 0.000 1.037 205 L CA -0.691 54.150 54.840 0.002 0.000 0.895 205 L CB 0.340 42.400 42.059 0.002 0.000 1.266 205 L HN 0.348 nan 8.230 nan 0.000 0.439 206 N N 1.259 119.961 118.700 0.003 0.000 2.318 206 N HA -0.244 4.496 4.740 -0.000 0.000 0.197 206 N C 0.111 175.624 175.510 0.004 0.000 1.295 206 N CA 1.065 54.117 53.050 0.003 0.000 0.702 206 N CB 0.283 38.772 38.487 0.004 0.000 0.832 206 N HN 0.513 nan 8.380 nan 0.000 0.355 207 D N 0.743 121.146 120.400 0.005 0.000 2.357 207 D HA 0.040 4.680 4.640 -0.000 0.000 0.265 207 D C 0.404 176.708 176.300 0.006 0.000 1.334 207 D CA 0.071 54.075 54.000 0.006 0.000 0.984 207 D CB -0.107 40.697 40.800 0.006 0.000 1.077 207 D HN 0.185 nan 8.370 nan 0.000 0.514 208 D N 0.471 120.875 120.400 0.006 0.000 2.096 208 D HA -0.121 4.519 4.640 -0.000 0.000 0.214 208 D C 0.957 177.263 176.300 0.009 0.000 0.974 208 D CA 1.975 55.979 54.000 0.007 0.000 0.890 208 D CB -0.584 40.220 40.800 0.006 0.000 1.016 208 D HN 0.609 nan 8.370 nan 0.000 0.447 209 T N -1.104 113.456 114.554 0.010 0.000 3.852 209 T HA -0.300 4.050 4.350 -0.000 0.000 0.361 209 T C 0.140 174.849 174.700 0.014 0.000 0.759 209 T CA 0.739 62.846 62.100 0.013 0.000 1.899 209 T CB -1.964 66.912 68.868 0.013 0.000 1.822 209 T HN 0.232 nan 8.240 nan 0.000 0.778 210 R N 0.791 121.299 120.500 0.013 0.000 2.562 210 R HA 0.523 4.863 4.340 -0.000 0.000 0.298 210 R C -2.472 173.837 176.300 0.016 0.000 0.961 210 R CA -2.492 53.616 56.100 0.014 0.000 0.881 210 R CB 1.109 31.416 30.300 0.011 0.000 1.159 210 R HN 0.088 nan 8.270 nan 0.000 0.450 211 P HA -0.189 nan 4.420 nan 0.000 0.240 211 P C -1.037 176.274 177.300 0.018 0.000 1.079 211 P CA 0.962 64.076 63.100 0.023 0.000 0.839 211 P CB 0.033 31.748 31.700 0.025 0.000 0.750 212 R N 1.834 122.344 120.500 0.017 0.000 2.960 212 R HA 0.657 4.997 4.340 -0.000 0.000 0.249 212 R C -0.489 175.816 176.300 0.009 0.000 1.192 212 R CA -1.203 54.904 56.100 0.011 0.000 1.035 212 R CB 1.344 31.649 30.300 0.008 0.000 1.234 212 R HN -0.050 nan 8.270 nan 0.000 0.493 213 K N 0.713 121.116 120.400 0.004 0.000 2.174 213 K HA 0.223 4.543 4.320 -0.000 0.000 0.275 213 K C -0.668 175.930 176.600 -0.004 0.000 1.015 213 K CA -0.728 55.558 56.287 -0.001 0.000 0.933 213 K CB 0.756 33.254 32.500 -0.004 0.000 1.025 213 K HN 0.369 nan 8.250 nan 0.000 0.463 214 L N 5.282 126.499 121.223 -0.009 0.000 2.565 214 L HA 0.083 4.423 4.340 -0.000 0.000 0.275 214 L C -0.070 176.792 176.870 -0.014 0.000 1.137 214 L CA 0.924 55.757 54.840 -0.012 0.000 0.915 214 L CB -0.295 41.753 42.059 -0.018 0.000 1.232 214 L HN 0.547 nan 8.230 nan 0.000 0.473 215 R N 5.826 126.319 120.500 -0.010 0.000 2.407 215 R HA 0.354 4.694 4.340 -0.000 0.000 0.303 215 R C -2.159 174.133 176.300 -0.013 0.000 0.981 215 R CA -1.900 54.193 56.100 -0.011 0.000 0.905 215 R CB 0.878 31.174 30.300 -0.007 0.000 1.099 215 R HN 0.317 nan 8.270 nan 0.000 0.459 216 P HA 0.110 nan 4.420 nan 0.000 0.244 216 P C 0.283 177.574 177.300 -0.014 0.000 1.723 216 P CA 0.460 63.550 63.100 -0.017 0.000 1.110 216 P CB 0.033 31.722 31.700 -0.019 0.000 1.972 217 G N 0.306 109.099 108.800 -0.011 0.000 4.554 217 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.210 217 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.210 217 G C -0.194 174.703 174.900 -0.005 0.000 0.674 217 G CA -0.396 44.699 45.100 -0.008 0.000 0.801 217 G HN 0.234 nan 8.290 nan 0.000 0.555 218 D N 1.244 121.641 120.400 -0.005 0.000 2.393 218 D HA 0.507 5.147 4.640 -0.000 0.000 0.246 218 D C 0.159 176.460 176.300 0.001 0.000 1.275 218 D CA 0.327 54.327 54.000 0.000 0.000 0.979 218 D CB 0.898 41.698 40.800 0.001 0.000 1.101 218 D HN 0.039 nan 8.370 nan 0.000 0.505 219 S N -0.173 115.531 115.700 0.007 0.000 2.449 219 S HA 0.527 4.997 4.470 -0.000 0.000 0.310 219 S C -0.447 174.161 174.600 0.013 0.000 1.096 219 S CA -0.735 57.471 58.200 0.010 0.000 1.095 219 S CB 0.739 63.948 63.200 0.015 0.000 1.007 219 S HN 0.165 nan 8.310 nan 0.000 0.474 220 L N 2.543 123.771 121.223 0.009 0.000 2.333 220 L HA 0.676 5.016 4.340 -0.000 0.000 0.269 220 L C -0.598 176.283 176.870 0.019 0.000 1.010 220 L CA -0.722 54.125 54.840 0.011 0.000 0.818 220 L CB 1.185 43.238 42.059 -0.010 0.000 1.306 220 L HN 0.637 nan 8.230 nan 0.000 0.430 221 L N 3.110 124.356 121.223 0.038 0.000 2.287 221 L HA 0.863 5.203 4.340 -0.000 0.000 0.287 221 L C -0.645 176.244 176.870 0.031 0.000 1.022 221 L CA -0.373 54.504 54.840 0.062 0.000 0.814 221 L CB 1.386 43.513 42.059 0.113 0.000 1.217 221 L HN 0.454 nan 8.230 nan 0.000 0.420 222 V N 0.773 120.682 119.914 -0.009 0.000 3.001 222 V HA 0.648 4.768 4.120 -0.000 0.000 0.314 222 V C -0.897 175.142 176.094 -0.092 0.000 1.099 222 V CA -0.611 61.614 62.300 -0.124 0.000 0.989 222 V CB 1.967 33.724 31.823 -0.111 0.000 1.040 222 V HN 0.729 nan 8.190 nan 0.000 0.434 223 D N 1.867 122.142 120.400 -0.208 0.000 2.590 223 D HA 0.276 4.916 4.640 -0.000 0.000 0.280 223 D C 1.594 177.839 176.300 -0.091 0.000 1.197 223 D CA 0.528 54.480 54.000 -0.080 0.000 0.967 223 D CB 0.691 41.480 40.800 -0.018 0.000 0.987 223 D HN 0.937 nan 8.370 nan 0.000 0.508 224 T N -0.193 114.333 114.554 -0.047 0.000 2.693 224 T HA -0.306 4.045 4.350 -0.000 0.000 0.263 224 T C 1.508 176.181 174.700 -0.044 0.000 1.046 224 T CA 1.110 63.189 62.100 -0.034 0.000 1.160 224 T CB -0.095 68.782 68.868 0.014 0.000 0.853 224 T HN 0.194 nan 8.240 nan 0.000 0.462 225 K N 1.205 121.595 120.400 -0.018 0.000 2.487 225 K HA 0.439 4.759 4.320 -0.000 0.000 0.192 225 K C 2.047 178.508 176.600 -0.232 0.000 1.027 225 K CA 0.754 57.052 56.287 0.019 0.000 1.054 225 K CB -0.000 32.592 32.500 0.153 0.000 0.824 225 K HN 0.628 nan 8.250 nan 0.000 0.510 226 A N -0.419 122.141 122.820 -0.434 0.000 1.988 226 A HA 0.420 4.740 4.320 -0.000 0.000 0.198 226 A C 1.259 178.551 177.584 -0.486 0.000 1.507 226 A CA 0.889 52.298 52.037 -1.046 0.000 0.901 226 A CB 0.613 19.181 19.000 -0.720 0.000 1.007 226 A HN 0.239 nan 8.150 nan 0.000 0.502 227 G N -2.097 106.604 108.800 -0.165 0.000 2.215 227 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.187 227 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.187 227 G C -0.495 174.396 174.900 -0.015 0.000 1.039 227 G CA -0.188 44.914 45.100 0.003 0.000 0.771 227 G HN 0.367 nan 8.290 nan 0.000 0.507 228 Y N 0.307 120.431 120.300 -0.293 0.000 2.477 228 Y HA 0.699 5.249 4.550 -0.000 0.000 0.347 228 Y C 0.583 176.104 175.900 -0.632 0.000 0.981 228 Y CA -0.184 57.663 58.100 -0.421 0.000 1.033 228 Y CB 2.190 40.312 38.460 -0.563 0.000 1.245 228 Y HN 0.386 nan 8.280 nan 0.000 0.455 229 A N 1.440 124.054 122.820 -0.343 0.000 2.246 229 A HA 0.667 4.987 4.320 -0.000 0.000 0.291 229 A C -0.746 176.651 177.584 -0.312 0.000 1.103 229 A CA 0.170 52.024 52.037 -0.306 0.000 0.844 229 A CB 0.401 19.319 19.000 -0.138 0.000 1.136 229 A HN 0.743 nan 8.150 nan 0.000 0.500 230 F N -1.262 118.644 119.950 -0.073 0.000 2.533 230 F HA 0.236 4.763 4.527 -0.000 0.000 0.313 230 F C 0.605 176.324 175.800 -0.134 0.000 0.834 230 F CA 0.910 58.807 58.000 -0.171 0.000 1.061 230 F CB 0.213 39.156 39.000 -0.096 0.000 0.915 230 F HN 0.791 nan 8.300 nan 0.000 0.693 231 E N -0.578 119.704 120.200 0.136 0.000 2.422 231 E HA 0.335 4.685 4.350 -0.000 0.000 0.280 231 E C -0.867 175.770 176.600 0.063 0.000 1.091 231 E CA -0.880 55.573 56.400 0.087 0.000 0.849 231 E CB 1.950 31.715 29.700 0.108 0.000 1.353 231 E HN -0.030 nan 8.360 nan 0.000 0.449 232 R N 0.129 120.659 120.500 0.050 0.000 2.954 232 R HA 0.446 4.786 4.340 -0.000 0.000 0.276 232 R C -0.478 175.845 176.300 0.038 0.000 1.218 232 R CA 0.014 56.135 56.100 0.036 0.000 1.149 232 R CB 0.303 30.621 30.300 0.031 0.000 1.112 232 R HN 0.503 nan 8.270 nan 0.000 0.577 233 I N 0.938 121.525 120.570 0.029 0.000 2.624 233 I HA 0.099 4.269 4.170 -0.000 0.000 0.293 233 I C -2.533 173.597 176.117 0.021 0.000 1.774 233 I CA -1.768 59.548 61.300 0.028 0.000 1.013 233 I CB 1.457 39.476 38.000 0.032 0.000 1.557 233 I HN 0.630 nan 8.210 nan 0.000 0.509 234 P HA 0.509 nan 4.420 nan 0.000 0.279 234 P C -1.010 176.298 177.300 0.014 0.000 1.239 234 P CA -0.462 62.648 63.100 0.015 0.000 0.789 234 P CB 1.518 33.227 31.700 0.014 0.000 0.933 235 L N 4.370 125.600 121.223 0.012 0.000 2.362 235 L HA 0.487 4.827 4.340 -0.000 0.000 0.275 235 L C -0.860 176.015 176.870 0.009 0.000 0.998 235 L CA -0.937 53.909 54.840 0.011 0.000 0.820 235 L CB 1.978 44.043 42.059 0.010 0.000 1.270 235 L HN 0.238 nan 8.230 nan 0.000 0.415 236 V N 3.434 123.352 119.914 0.008 0.000 2.398 236 V HA 0.891 5.011 4.120 -0.000 0.000 0.286 236 V C -2.087 174.011 176.094 0.006 0.000 1.026 236 V CA -0.710 61.594 62.300 0.007 0.000 0.868 236 V CB 0.385 32.212 31.823 0.007 0.000 0.982 236 V HN 0.908 nan 8.190 nan 0.000 0.443 237 P HA 0.000 nan 4.420 nan 0.000 0.216 237 P CA 0.000 63.103 63.100 0.005 0.000 0.800 237 P CB 0.000 31.703 31.700 0.004 0.000 0.726