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_B 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 0.020 0.000 1.055 52 S CA 0.000 58.210 58.200 0.017 0.000 1.107 52 S CB 0.000 63.210 63.200 0.017 0.000 0.593 53 A N 2.304 125.144 122.820 0.033 0.000 2.276 53 A HA 0.290 4.610 4.320 -0.000 0.000 0.212 53 A C 1.769 179.417 177.584 0.106 0.000 1.230 53 A CA -0.126 51.941 52.037 0.049 0.000 0.844 53 A CB -0.317 18.720 19.000 0.061 0.000 0.860 53 A HN 0.633 nan 8.150 nan 0.000 0.486 54 R N -0.229 120.319 120.500 0.080 0.000 2.206 54 R HA 0.028 4.368 4.340 -0.000 0.000 0.198 54 R C 0.609 176.955 176.300 0.075 0.000 0.986 54 R CA 0.592 56.748 56.100 0.094 0.000 1.029 54 R CB -0.118 30.214 30.300 0.054 0.000 0.966 54 R HN 0.496 nan 8.270 nan 0.000 0.487 55 D N 0.775 121.199 120.400 0.040 0.000 2.123 55 D HA -0.061 4.579 4.640 -0.000 0.000 0.200 55 D C 1.950 178.253 176.300 0.006 0.000 0.976 55 D CA 0.964 54.976 54.000 0.021 0.000 0.831 55 D CB 0.088 40.893 40.800 0.008 0.000 0.974 55 D HN 0.165 nan 8.370 nan 0.000 0.469 56 I N 0.343 120.898 120.570 -0.025 0.000 2.179 56 I HA -0.263 3.907 4.170 -0.000 0.000 0.242 56 I C 2.168 178.223 176.117 -0.104 0.000 1.088 56 I CA 1.310 62.556 61.300 -0.090 0.000 1.357 56 I CB -0.456 37.447 38.000 -0.163 0.000 1.051 56 I HN 0.029 nan 8.210 nan 0.000 0.409 57 H N -0.252 118.818 119.070 -0.000 0.000 2.428 57 H HA -0.116 4.440 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 0.929 56.977 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 0.348 nan 8.280 nan 0.000 0.533 58 Q N 0.407 120.274 119.800 0.111 0.000 2.224 58 Q HA -0.120 4.220 4.340 -0.000 0.000 0.203 58 Q C 1.727 177.750 176.000 0.038 0.000 0.970 58 Q CA 0.934 56.774 55.803 0.061 0.000 0.865 58 Q CB 0.226 28.989 28.738 0.041 0.000 0.922 58 Q HN 0.527 nan 8.270 nan 0.000 0.445 59 L N -0.422 120.816 121.223 0.026 0.000 2.200 59 L HA -0.007 4.333 4.340 -0.000 0.000 0.200 59 L C 1.982 178.858 176.870 0.010 0.000 1.072 59 L CA 0.499 55.346 54.840 0.011 0.000 0.787 59 L CB -0.305 41.753 42.059 -0.002 0.000 0.957 59 L HN 0.163 nan 8.230 nan 0.000 0.459 60 E N 0.391 120.595 120.200 0.007 0.000 2.394 60 E HA -0.234 4.116 4.350 -0.000 0.000 0.202 60 E C 1.867 178.484 176.600 0.029 0.000 1.029 60 E CA 0.909 57.316 56.400 0.012 0.000 0.855 60 E CB 0.094 29.799 29.700 0.008 0.000 0.770 60 E HN 0.485 nan 8.360 nan 0.000 0.527 61 A N 0.570 123.412 122.820 0.036 0.000 1.887 61 A HA 0.002 4.322 4.320 -0.000 0.000 0.210 61 A C 1.995 179.590 177.584 0.019 0.000 1.221 61 A CA 0.426 52.482 52.037 0.032 0.000 0.635 61 A CB -0.109 18.913 19.000 0.037 0.000 0.881 61 A HN 0.019 nan 8.150 nan 0.000 0.456 62 R N -0.373 120.137 120.500 0.017 0.000 2.152 62 R HA -0.008 4.332 4.340 -0.000 0.000 0.232 62 R C 1.920 178.225 176.300 0.008 0.000 1.117 62 R CA 1.197 57.304 56.100 0.011 0.000 0.981 62 R CB -0.294 30.012 30.300 0.009 0.000 0.870 62 R HN 0.622 nan 8.270 nan 0.000 0.451 63 I N 0.689 121.264 120.570 0.008 0.000 2.179 63 I HA -0.276 3.894 4.170 -0.000 0.000 0.242 63 I C 0.964 177.085 176.117 0.006 0.000 1.088 63 I CA 1.651 62.954 61.300 0.005 0.000 1.357 63 I CB -0.039 37.962 38.000 0.002 0.000 1.051 63 I HN 0.176 nan 8.210 nan 0.000 0.409 64 D N -0.284 120.121 120.400 0.009 0.000 2.317 64 D HA -0.108 4.532 4.640 -0.000 0.000 0.211 64 D C 2.189 178.493 176.300 0.008 0.000 0.966 64 D CA 0.633 54.639 54.000 0.009 0.000 0.876 64 D CB 0.255 41.062 40.800 0.012 0.000 0.927 64 D HN 0.234 nan 8.370 nan 0.000 0.519 65 S N 0.043 115.748 115.700 0.008 0.000 2.345 65 S HA -0.050 4.420 4.470 -0.000 0.000 0.220 65 S C 2.073 176.676 174.600 0.005 0.000 1.031 65 S CA 0.648 58.852 58.200 0.007 0.000 0.996 65 S CB -0.105 63.100 63.200 0.007 0.000 0.882 65 S HN 0.158 nan 8.310 nan 0.000 0.445 66 L N 1.105 122.331 121.223 0.005 0.000 2.056 66 L HA -0.012 4.328 4.340 -0.000 0.000 0.207 66 L C 2.785 179.657 176.870 0.003 0.000 1.078 66 L CA 1.145 55.987 54.840 0.003 0.000 0.749 66 L CB -0.587 41.474 42.059 0.003 0.000 0.901 66 L HN 0.367 nan 8.230 nan 0.000 0.433 67 A N -0.132 122.690 122.820 0.003 0.000 2.076 67 A HA -0.146 4.174 4.320 -0.000 0.000 0.220 67 A C 2.439 180.025 177.584 0.003 0.000 1.160 67 A CA 1.683 53.722 52.037 0.003 0.000 0.653 67 A CB -0.527 18.474 19.000 0.003 0.000 0.801 67 A HN 0.430 nan 8.150 nan 0.000 0.455 68 A N -0.169 122.653 122.820 0.003 0.000 1.855 68 A HA -0.020 4.300 4.320 -0.000 0.000 0.213 68 A C 2.213 179.798 177.584 0.002 0.000 1.195 68 A CA 1.189 53.228 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 0.490 nan 8.150 nan 0.000 0.444 69 R N -0.184 120.317 120.500 0.002 0.000 2.092 69 R HA -0.064 4.276 4.340 -0.000 0.000 0.231 69 R C 2.127 178.428 176.300 0.002 0.000 1.119 69 R CA 1.288 57.389 56.100 0.002 0.000 0.970 69 R CB -0.352 29.950 30.300 0.002 0.000 0.864 69 R HN 0.591 nan 8.270 nan 0.000 0.440 70 N N 0.308 119.009 118.700 0.002 0.000 2.166 70 N HA -0.139 4.601 4.740 -0.000 0.000 0.186 70 N C 1.660 177.170 175.510 0.001 0.000 1.019 70 N CA 1.639 54.689 53.050 0.001 0.000 0.856 70 N CB 0.091 38.579 38.487 0.001 0.000 0.993 70 N HN 0.214 nan 8.380 nan 0.000 0.426 71 S N 0.976 116.676 115.700 0.001 0.000 2.423 71 S HA -0.125 4.345 4.470 -0.000 0.000 0.231 71 S C 1.592 176.192 174.600 0.001 0.000 1.014 71 S CA 0.982 59.183 58.200 0.001 0.000 0.965 71 S CB -0.112 63.089 63.200 0.001 0.000 0.785 71 S HN 0.465 nan 8.310 nan 0.000 0.495 72 K N 0.114 120.515 120.400 0.001 0.000 2.355 72 K HA 0.416 4.736 4.320 -0.000 0.000 0.198 72 K C 1.657 178.258 176.600 0.001 0.000 1.039 72 K CA -0.036 56.252 56.287 0.001 0.000 1.075 72 K CB -0.179 32.321 32.500 0.001 0.000 0.870 72 K HN 0.278 nan 8.250 nan 0.000 0.540 73 L N 0.776 121.999 121.223 0.001 0.000 2.034 73 L HA 0.101 4.441 4.340 -0.000 0.000 0.203 73 L C 2.355 179.225 176.870 0.000 0.000 1.074 73 L CA 1.129 55.969 54.840 0.000 0.000 0.748 73 L CB -0.251 41.809 42.059 0.001 0.000 0.905 73 L HN 0.174 nan 8.230 nan 0.000 0.439 74 M N -0.238 119.362 119.600 0.000 0.000 2.699 74 M HA -0.238 4.242 4.480 -0.000 0.000 0.253 74 M C 1.752 178.053 176.300 0.000 0.000 1.062 74 M CA 1.563 56.863 55.300 0.000 0.000 1.050 74 M CB -0.213 32.387 32.600 0.000 0.000 1.380 74 M HN 0.368 nan 8.290 nan 0.000 0.520 75 E N -1.658 118.542 120.200 0.000 0.000 2.332 75 E HA -0.047 4.303 4.350 -0.000 0.000 0.202 75 E C 1.703 178.303 176.600 -0.000 0.000 0.877 75 E CA 0.890 57.290 56.400 0.000 0.000 0.979 75 E CB -0.286 29.415 29.700 0.000 0.000 0.969 75 E HN 0.389 nan 8.360 nan 0.000 0.495 76 T N 0.222 114.776 114.554 0.000 0.000 2.788 76 T HA -0.131 4.219 4.350 -0.000 0.000 0.268 76 T C 1.969 176.669 174.700 -0.000 0.000 1.044 76 T CA 1.063 63.163 62.100 -0.000 0.000 1.139 76 T CB -0.468 68.400 68.868 -0.000 0.000 0.867 76 T HN 0.186 nan 8.240 nan 0.000 0.454 77 L N 0.733 121.956 121.223 -0.000 0.000 1.971 77 L HA -0.119 4.221 4.340 -0.000 0.000 0.215 77 L C 2.824 179.693 176.870 -0.000 0.000 1.072 77 L CA 1.784 56.624 54.840 -0.000 0.000 0.758 77 L CB -0.392 41.667 42.059 -0.000 0.000 0.889 77 L HN 0.097 nan 8.230 nan 0.000 0.433 78 K N -0.456 119.944 120.400 -0.000 0.000 2.360 78 K HA -0.246 4.074 4.320 -0.000 0.000 0.201 78 K C 1.898 178.498 176.600 -0.000 0.000 1.046 78 K CA 1.512 57.799 56.287 -0.000 0.000 0.940 78 K CB -0.028 32.472 32.500 -0.000 0.000 0.748 78 K HN 0.552 nan 8.250 nan 0.000 0.465 79 E N -0.079 120.121 120.200 -0.000 0.000 2.057 79 E HA -0.027 4.323 4.350 -0.000 0.000 0.190 79 E C 1.908 178.508 176.600 -0.001 0.000 0.969 79 E CA 0.583 56.983 56.400 -0.001 0.000 0.812 79 E CB 0.057 29.757 29.700 -0.000 0.000 0.777 79 E HN 0.217 nan 8.360 nan 0.000 0.455 80 A N 1.748 124.567 122.820 -0.001 0.000 1.933 80 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 80 A C 2.162 179.746 177.584 -0.001 0.000 1.175 80 A CA 1.186 53.222 52.037 -0.001 0.000 0.628 80 A CB -0.531 18.468 19.000 -0.001 0.000 0.814 80 A HN 0.096 nan 8.150 nan 0.000 0.444 81 R N -0.196 120.303 120.500 -0.001 0.000 2.127 81 R HA -0.168 4.172 4.340 -0.000 0.000 0.238 81 R C 2.093 178.392 176.300 -0.001 0.000 1.134 81 R CA 1.973 58.073 56.100 -0.001 0.000 0.975 81 R CB -0.355 29.945 30.300 -0.001 0.000 0.865 81 R HN 0.751 nan 8.270 nan 0.000 0.447 82 Q N -0.386 119.413 119.800 -0.001 0.000 2.123 82 Q HA -0.126 4.214 4.340 -0.000 0.000 0.199 82 Q C 2.072 178.072 176.000 -0.001 0.000 0.966 82 Q CA 1.367 57.170 55.803 -0.001 0.000 0.845 82 Q CB 0.121 28.859 28.738 -0.001 0.000 0.907 82 Q HN 0.410 nan 8.270 nan 0.000 0.439 83 Q N 0.005 119.805 119.800 -0.001 0.000 2.245 83 Q HA -0.037 4.303 4.340 -0.000 0.000 0.201 83 Q C 1.884 177.883 176.000 -0.001 0.000 0.955 83 Q CA 0.499 56.301 55.803 -0.001 0.000 0.870 83 Q CB 0.153 28.890 28.738 -0.001 0.000 0.945 83 Q HN 0.325 nan 8.270 nan 0.000 0.461 84 L N 0.087 121.309 121.223 -0.001 0.000 2.201 84 L HA -0.104 4.236 4.340 -0.000 0.000 0.212 84 L C 1.760 178.629 176.870 -0.002 0.000 1.105 84 L CA 0.725 55.564 54.840 -0.002 0.000 0.775 84 L CB 0.124 42.182 42.059 -0.001 0.000 0.913 84 L HN 0.250 nan 8.230 nan 0.000 0.440 85 L N -1.314 119.908 121.223 -0.001 0.000 2.599 85 L HA 0.030 4.370 4.340 -0.000 0.000 0.230 85 L C 2.016 178.886 176.870 -0.001 0.000 1.141 85 L CA 0.646 55.485 54.840 -0.001 0.000 0.877 85 L CB -0.015 42.043 42.059 -0.001 0.000 1.009 85 L HN 0.262 nan 8.230 nan 0.000 0.447 86 A N -1.154 121.665 122.820 -0.001 0.000 1.944 86 A HA 0.094 4.414 4.320 -0.000 0.000 0.207 86 A C 1.932 179.515 177.584 -0.002 0.000 1.265 86 A CA 0.052 52.089 52.037 -0.001 0.000 0.712 86 A CB -0.173 18.826 19.000 -0.001 0.000 0.915 86 A HN 0.173 nan 8.150 nan 0.000 0.470 87 L N -0.272 120.950 121.223 -0.002 0.000 1.970 87 L HA -0.165 4.175 4.340 -0.000 0.000 0.212 87 L C 2.751 179.619 176.870 -0.002 0.000 1.071 87 L CA 1.970 56.809 54.840 -0.002 0.000 0.751 87 L CB -0.881 41.177 42.059 -0.002 0.000 0.889 87 L HN 0.474 nan 8.230 nan 0.000 0.432 88 R N 0.451 120.949 120.500 -0.002 0.000 2.103 88 R HA -0.253 4.087 4.340 -0.000 0.000 0.242 88 R C 2.059 178.357 176.300 -0.002 0.000 1.142 88 R CA 1.911 58.010 56.100 -0.002 0.000 0.960 88 R CB -0.145 30.153 30.300 -0.002 0.000 0.858 88 R HN 0.262 nan 8.270 nan 0.000 0.439 89 E N 0.147 120.346 120.200 -0.002 0.000 2.267 89 E HA -0.177 4.173 4.350 -0.000 0.000 0.197 89 E C 1.547 178.146 176.600 -0.001 0.000 0.998 89 E CA 1.179 57.578 56.400 -0.001 0.000 0.830 89 E CB 0.147 29.846 29.700 -0.001 0.000 0.751 89 E HN 0.293 nan 8.360 nan 0.000 0.491 90 E N -1.006 119.193 120.200 -0.001 0.000 2.166 90 E HA -0.015 4.335 4.350 -0.000 0.000 0.192 90 E C 2.044 178.643 176.600 -0.001 0.000 0.967 90 E CA 0.454 56.853 56.400 -0.001 0.000 0.840 90 E CB 0.217 29.916 29.700 -0.001 0.000 0.795 90 E HN 0.156 nan 8.360 nan 0.000 0.470 91 V N 2.133 122.046 119.914 -0.002 0.000 2.343 91 V HA -0.232 3.888 4.120 -0.000 0.000 0.247 91 V C 1.694 177.786 176.094 -0.002 0.000 1.051 91 V CA 1.924 64.223 62.300 -0.003 0.000 1.036 91 V CB -0.439 31.382 31.823 -0.003 0.000 0.654 91 V HN 0.099 nan 8.190 nan 0.000 0.451 92 D N 0.024 120.422 120.400 -0.002 0.000 2.149 92 D HA -0.147 4.493 4.640 -0.000 0.000 0.198 92 D C 2.330 178.630 176.300 -0.000 0.000 0.990 92 D CA 1.125 55.124 54.000 -0.002 0.000 0.839 92 D CB -0.256 40.543 40.800 -0.002 0.000 0.948 92 D HN 0.341 nan 8.370 nan 0.000 0.460 93 R N -0.234 120.266 120.500 -0.000 0.000 2.323 93 R HA 0.122 4.462 4.340 -0.000 0.000 0.198 93 R C 1.891 178.192 176.300 0.002 0.000 0.988 93 R CA -0.015 56.086 56.100 0.001 0.000 1.041 93 R CB 0.095 30.396 30.300 0.000 0.000 0.926 93 R HN 0.248 nan 8.270 nan 0.000 0.476 94 L N -1.197 120.027 121.223 0.002 0.000 2.049 94 L HA 0.017 4.357 4.340 -0.000 0.000 0.203 94 L C 2.473 179.347 176.870 0.006 0.000 1.074 94 L CA 1.315 56.157 54.840 0.003 0.000 0.749 94 L CB -0.645 41.415 42.059 0.001 0.000 0.907 94 L HN 0.255 nan 8.230 nan 0.000 0.439 95 G N -0.993 107.810 108.800 0.005 0.000 2.479 95 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.220 95 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.220 95 G C 0.855 175.763 174.900 0.014 0.000 1.115 95 G CA -0.132 44.973 45.100 0.009 0.000 0.757 95 G HN 0.331 nan 8.290 nan 0.000 0.560 96 Q N 1.495 121.301 119.800 0.010 0.000 2.286 96 Q HA 0.090 4.430 4.340 -0.000 0.000 0.290 96 Q C -1.870 174.138 176.000 0.013 0.000 1.049 96 Q CA -1.484 54.325 55.803 0.010 0.000 0.923 96 Q CB 0.716 29.457 28.738 0.006 0.000 1.183 96 Q HN 0.133 nan 8.270 nan 0.000 0.383 97 P HA 0.017 nan 4.420 nan 0.000 0.270 97 P C -2.525 174.780 177.300 0.008 0.000 1.221 97 P CA -0.761 62.347 63.100 0.014 0.000 0.788 97 P CB -0.477 31.228 31.700 0.009 0.000 0.904 98 P HA 0.329 nan 4.420 nan 0.000 0.284 98 P C -0.895 176.416 177.300 0.018 0.000 1.253 98 P CA -0.127 62.977 63.100 0.006 0.000 0.800 98 P CB 0.702 32.402 31.700 0.000 0.000 0.961 99 S N 0.138 115.853 115.700 0.025 0.000 2.536 99 S HA 0.756 5.226 4.470 -0.000 0.000 0.271 99 S C -0.218 174.432 174.600 0.085 0.000 1.134 99 S CA -0.757 57.479 58.200 0.060 0.000 0.897 99 S CB 2.035 65.287 63.200 0.086 0.000 1.094 99 S HN 0.613 nan 8.310 nan 0.000 0.473 100 G N 0.178 109.055 108.800 0.128 0.000 2.705 100 G HA2 0.794 4.754 3.960 -0.000 0.000 0.299 100 G HA3 0.794 4.754 3.960 -0.000 0.000 0.299 100 G C -1.464 173.676 174.900 0.400 0.000 1.315 100 G CA -0.663 44.539 45.100 0.171 0.000 1.045 100 G HN 0.596 nan 8.290 nan 0.000 0.517 101 Y N -1.610 118.696 120.300 0.010 0.000 2.965 101 Y HA 0.606 5.156 4.550 -0.000 0.000 0.310 101 Y C 0.474 176.396 175.900 0.038 0.000 1.480 101 Y CA -0.217 57.891 58.100 0.014 0.000 1.094 101 Y CB 2.588 41.051 38.460 0.006 0.000 1.377 101 Y HN 1.153 nan 8.280 nan 0.000 0.514 102 G N 0.299 109.215 108.800 0.194 0.000 2.627 102 G HA2 0.088 4.048 3.960 -0.000 0.000 0.680 102 G HA3 0.088 4.048 3.960 -0.000 0.000 0.680 102 G C -1.689 173.280 174.900 0.115 0.000 1.341 102 G CA -1.011 44.192 45.100 0.171 0.000 0.835 102 G HN 0.491 nan 8.290 nan 0.000 0.643 103 V N 1.815 121.813 119.914 0.140 0.000 3.287 103 V HA 0.540 4.660 4.120 -0.000 0.000 0.306 103 V C 1.292 177.397 176.094 0.019 0.000 1.103 103 V CA 0.432 62.767 62.300 0.059 0.000 1.159 103 V CB 1.328 33.173 31.823 0.038 0.000 1.036 103 V HN 1.313 nan 8.190 nan 0.000 0.487 104 L N 1.867 123.028 121.223 -0.104 0.000 2.346 104 L HA 0.606 4.946 4.340 -0.000 0.000 0.274 104 L C 0.138 176.863 176.870 -0.243 0.000 1.007 104 L CA -0.509 54.266 54.840 -0.109 0.000 0.818 104 L CB 1.583 43.589 42.059 -0.088 0.000 1.284 104 L HN 0.452 nan 8.230 nan 0.000 0.424 105 L N 3.692 124.833 121.223 -0.137 0.000 2.470 105 L HA 0.649 4.989 4.340 -0.000 0.000 0.219 105 L C 0.564 177.280 176.870 -0.258 0.000 1.071 105 L CA 0.970 55.706 54.840 -0.173 0.000 0.850 105 L CB 0.550 42.604 42.059 -0.008 0.000 1.040 105 L HN 0.947 nan 8.230 nan 0.000 0.475 106 A N -1.902 120.811 122.820 -0.177 0.000 2.597 106 A HA 0.557 4.877 4.320 -0.000 0.000 0.292 106 A C -0.666 176.827 177.584 -0.151 0.000 1.057 106 A CA -0.167 51.750 52.037 -0.199 0.000 0.674 106 A CB 0.395 19.244 19.000 -0.252 0.000 1.278 106 A HN -0.003 nan 8.150 nan 0.000 0.416 107 T N -0.634 113.822 114.554 -0.163 0.000 2.856 107 T HA 0.659 5.009 4.350 -0.000 0.000 0.292 107 T C -0.151 174.430 174.700 -0.198 0.000 0.980 107 T CA 0.061 62.091 62.100 -0.116 0.000 1.091 107 T CB 0.555 69.378 68.868 -0.074 0.000 0.936 107 T HN 0.644 nan 8.240 nan 0.000 0.503 108 H N 0.285 119.343 119.070 -0.021 0.000 2.651 108 H HA 0.337 4.893 4.556 -0.000 0.000 0.353 108 H C 1.123 176.444 175.328 -0.011 0.000 1.178 108 H CA -0.619 55.420 56.048 -0.014 0.000 1.224 108 H CB 1.591 31.346 29.762 -0.011 0.000 1.702 108 H HN 0.843 nan 8.280 nan 0.000 0.550 109 D N 0.031 120.542 120.400 0.185 0.000 2.213 109 D HA -0.143 4.497 4.640 -0.000 0.000 0.205 109 D C 0.247 176.582 176.300 0.058 0.000 0.961 109 D CA 0.757 54.809 54.000 0.087 0.000 0.853 109 D CB 0.191 41.036 40.800 0.076 0.000 0.967 109 D HN 0.712 nan 8.370 nan 0.000 0.496 110 D N 0.629 121.061 120.400 0.054 0.000 2.722 110 D HA 0.068 4.708 4.640 -0.000 0.000 0.239 110 D C -0.666 175.642 176.300 0.014 0.000 1.249 110 D CA -0.507 53.505 54.000 0.020 0.000 0.830 110 D CB -0.192 40.607 40.800 -0.001 0.000 1.025 110 D HN -0.157 nan 8.370 nan 0.000 0.486 111 D N 0.435 120.850 120.400 0.025 0.000 2.775 111 D HA -0.129 4.511 4.640 -0.000 0.000 0.235 111 D C -0.395 175.916 176.300 0.017 0.000 1.120 111 D CA 1.379 55.389 54.000 0.017 0.000 0.708 111 D CB -1.568 39.235 40.800 0.005 0.000 1.084 111 D HN 0.575 nan 8.370 nan 0.000 0.434 112 T N -3.448 111.130 114.554 0.040 0.000 2.916 112 T HA 0.861 5.211 4.350 -0.000 0.000 0.292 112 T C -0.043 174.715 174.700 0.096 0.000 1.064 112 T CA -0.619 61.505 62.100 0.040 0.000 1.011 112 T CB 2.787 71.639 68.868 -0.026 0.000 1.152 112 T HN 0.275 nan 8.240 nan 0.000 0.510 113 V N -1.155 118.810 119.914 0.085 0.000 3.120 113 V HA 0.584 4.704 4.120 -0.000 0.000 0.303 113 V C -1.651 174.497 176.094 0.090 0.000 1.238 113 V CA -1.190 61.164 62.300 0.089 0.000 1.008 113 V CB 2.135 33.976 31.823 0.029 0.000 1.064 113 V HN 0.892 nan 8.190 nan 0.000 0.434 114 D N 2.133 122.575 120.400 0.070 0.000 2.456 114 D HA 0.582 5.222 4.640 -0.000 0.000 0.219 114 D C -0.015 176.308 176.300 0.039 0.000 1.126 114 D CA 0.211 54.248 54.000 0.061 0.000 0.890 114 D CB 1.298 42.123 40.800 0.043 0.000 1.025 114 D HN 0.570 nan 8.370 nan 0.000 0.511 115 V N 1.163 121.112 119.914 0.058 0.000 3.096 115 V HA 0.514 4.634 4.120 -0.000 0.000 0.319 115 V C -0.152 176.041 176.094 0.164 0.000 1.082 115 V CA -1.092 61.256 62.300 0.080 0.000 1.022 115 V CB 1.725 33.581 31.823 0.055 0.000 1.103 115 V HN 0.332 nan 8.190 nan 0.000 0.455 116 F N 1.940 121.902 119.950 0.021 0.000 2.809 116 F HA 0.528 5.055 4.527 -0.000 0.000 0.369 116 F C 0.074 175.904 175.800 0.051 0.000 1.225 116 F CA -0.131 57.899 58.000 0.050 0.000 1.201 116 F CB 0.910 39.955 39.000 0.076 0.000 1.527 116 F HN 0.704 nan 8.300 nan 0.000 0.565 117 T N 1.173 115.760 114.554 0.056 0.000 2.952 117 T HA 0.377 4.727 4.350 -0.000 0.000 0.286 117 T C 0.433 175.094 174.700 -0.065 0.000 1.024 117 T CA -0.189 61.949 62.100 0.063 0.000 1.029 117 T CB 1.514 70.415 68.868 0.055 0.000 1.094 117 T HN 0.536 nan 8.240 nan 0.000 0.515 118 S N 1.609 117.308 115.700 -0.002 0.000 3.280 118 S HA -0.135 4.335 4.470 -0.000 0.000 0.349 118 S C 1.514 176.019 174.600 -0.158 0.000 0.936 118 S CA 1.238 59.414 58.200 -0.039 0.000 1.301 118 S CB -1.910 61.272 63.200 -0.030 0.000 0.907 118 S HN 2.044 nan 8.310 nan 0.000 0.516 119 G N 1.143 109.796 108.800 -0.245 0.000 2.562 119 G HA2 -0.423 3.537 3.960 -0.000 0.000 0.241 119 G HA3 -0.423 3.537 3.960 -0.000 0.000 0.241 119 G C 0.132 174.583 174.900 -0.747 0.000 1.120 119 G CA 0.768 45.643 45.100 -0.374 0.000 0.673 119 G HN 1.030 nan 8.290 nan 0.000 0.519 120 R N 0.256 120.418 120.500 -0.563 0.000 2.607 120 R HA 0.796 5.136 4.340 -0.000 0.000 0.261 120 R C -0.261 175.780 176.300 -0.431 0.000 1.051 120 R CA -0.857 54.997 56.100 -0.410 0.000 1.110 120 R CB 1.217 31.407 30.300 -0.184 0.000 1.158 120 R HN 0.161 nan 8.270 nan 0.000 0.543 121 K N 1.022 121.314 120.400 -0.179 0.000 2.201 121 K HA 0.346 4.666 4.320 -0.000 0.000 0.278 121 K C -0.778 175.813 176.600 -0.016 0.000 1.027 121 K CA -0.188 56.079 56.287 -0.032 0.000 0.909 121 K CB 1.132 33.683 32.500 0.085 0.000 1.062 121 K HN 0.486 nan 8.250 nan 0.000 0.465 122 M N 3.572 123.179 119.600 0.011 0.000 2.182 122 M HA 0.278 4.758 4.480 -0.000 0.000 0.266 122 M C -0.773 175.545 176.300 0.030 0.000 0.989 122 M CA -0.545 54.760 55.300 0.009 0.000 1.003 122 M CB 2.058 34.650 32.600 -0.014 0.000 1.812 122 M HN 0.414 nan 8.290 nan 0.000 0.472 123 R N 2.248 122.768 120.500 0.033 0.000 2.442 123 R HA 0.597 4.937 4.340 -0.000 0.000 0.291 123 R C -1.104 175.201 176.300 0.008 0.000 1.069 123 R CA 0.144 56.264 56.100 0.033 0.000 1.022 123 R CB 0.822 31.129 30.300 0.012 0.000 0.976 123 R HN 0.602 nan 8.270 nan 0.000 0.443 124 L N 1.841 123.070 121.223 0.011 0.000 2.493 124 L HA 0.242 4.582 4.340 -0.000 0.000 0.265 124 L C -0.433 176.437 176.870 0.001 0.000 0.954 124 L CA -0.558 54.284 54.840 0.004 0.000 0.844 124 L CB 2.514 44.578 42.059 0.009 0.000 1.302 124 L HN 0.702 nan 8.230 nan 0.000 0.405 125 T N 0.242 114.792 114.554 -0.006 0.000 2.870 125 T HA 0.352 4.702 4.350 -0.000 0.000 0.300 125 T C 0.083 174.780 174.700 -0.004 0.000 0.989 125 T CA -0.552 61.544 62.100 -0.007 0.000 1.139 125 T CB 0.631 69.493 68.868 -0.010 0.000 0.920 125 T HN 0.689 nan 8.240 nan 0.000 0.537 126 C N 2.050 121.348 119.300 -0.003 0.000 2.719 126 C HA 0.835 5.295 4.460 -0.000 0.000 0.327 126 C C 0.460 175.446 174.990 -0.007 0.000 1.238 126 C CA -0.880 58.134 59.018 -0.006 0.000 1.727 126 C CB 1.403 29.139 27.740 -0.007 0.000 2.256 126 C HN 0.975 nan 8.230 nan 0.000 0.489 127 S N 2.092 117.786 115.700 -0.010 0.000 2.565 127 S HA 0.426 4.896 4.470 -0.000 0.000 0.274 127 S C -1.180 173.415 174.600 -0.009 0.000 1.309 127 S CA -0.757 57.438 58.200 -0.009 0.000 1.043 127 S CB 0.898 64.092 63.200 -0.010 0.000 0.939 127 S HN 0.768 nan 8.310 nan 0.000 0.504 128 P HA -0.165 nan 4.420 nan 0.000 0.219 128 P C 0.923 178.219 177.300 -0.008 0.000 1.153 128 P CA 1.278 64.374 63.100 -0.006 0.000 0.865 128 P CB -0.049 31.648 31.700 -0.005 0.000 0.788 129 N N -1.447 117.247 118.700 -0.009 0.000 2.417 129 N HA -0.105 4.635 4.740 -0.000 0.000 0.187 129 N C 0.422 175.923 175.510 -0.014 0.000 1.027 129 N CA 0.824 53.867 53.050 -0.011 0.000 0.891 129 N CB -0.341 38.138 38.487 -0.012 0.000 0.956 129 N HN 0.129 nan 8.380 nan 0.000 0.442 130 I N 0.303 120.865 120.570 -0.015 0.000 2.493 130 I HA 0.127 4.297 4.170 -0.000 0.000 0.298 130 I C -0.397 175.711 176.117 -0.014 0.000 0.998 130 I CA -1.313 59.976 61.300 -0.018 0.000 1.137 130 I CB 1.639 39.625 38.000 -0.023 0.000 1.310 130 I HN -0.198 nan 8.210 nan 0.000 0.445 131 D N 5.405 125.795 120.400 -0.017 0.000 2.402 131 D HA 0.312 4.952 4.640 -0.000 0.000 0.235 131 D C 1.062 177.355 176.300 -0.012 0.000 1.226 131 D CA 0.087 54.079 54.000 -0.013 0.000 0.918 131 D CB 1.132 41.923 40.800 -0.014 0.000 1.043 131 D HN 0.626 nan 8.370 nan 0.000 0.506 132 A N 3.512 126.327 122.820 -0.007 0.000 1.869 132 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 132 A C 1.919 179.500 177.584 -0.005 0.000 1.203 132 A CA 2.132 54.166 52.037 -0.004 0.000 0.638 132 A CB -0.383 18.619 19.000 0.003 0.000 0.831 132 A HN 0.549 nan 8.150 nan 0.000 0.450 133 A N -0.617 122.201 122.820 -0.003 0.000 2.218 133 A HA 0.248 4.568 4.320 -0.000 0.000 0.209 133 A C 2.026 179.608 177.584 -0.004 0.000 1.168 133 A CA 1.246 53.281 52.037 -0.003 0.000 0.804 133 A CB -0.622 18.378 19.000 0.000 0.000 0.834 133 A HN 1.008 nan 8.150 nan 0.000 0.482 134 S N -0.362 115.335 115.700 -0.006 0.000 2.660 134 S HA 0.174 4.644 4.470 -0.000 0.000 0.228 134 S C 0.346 174.940 174.600 -0.010 0.000 0.966 134 S CA -0.094 58.102 58.200 -0.006 0.000 0.940 134 S CB -0.705 62.489 63.200 -0.010 0.000 0.773 134 S HN 0.379 nan 8.310 nan 0.000 0.535 135 L N 2.620 123.835 121.223 -0.013 0.000 2.261 135 L HA 0.370 4.710 4.340 -0.000 0.000 0.289 135 L C 0.009 176.877 176.870 -0.005 0.000 1.059 135 L CA -0.556 54.272 54.840 -0.020 0.000 0.816 135 L CB 0.959 42.999 42.059 -0.032 0.000 1.191 135 L HN 0.162 nan 8.230 nan 0.000 0.431 136 K N 3.711 124.123 120.400 0.020 0.000 2.270 136 K HA 0.229 4.549 4.320 -0.000 0.000 0.276 136 K C -0.347 176.283 176.600 0.049 0.000 1.023 136 K CA -0.619 55.707 56.287 0.066 0.000 0.955 136 K CB 0.896 33.489 32.500 0.156 0.000 0.975 136 K HN 0.342 nan 8.250 nan 0.000 0.471 137 K N 1.176 121.594 120.400 0.029 0.000 2.378 137 K HA 0.082 4.402 4.320 -0.000 0.000 0.288 137 K C 0.429 176.976 176.600 -0.089 0.000 1.057 137 K CA 0.443 56.708 56.287 -0.037 0.000 0.971 137 K CB 0.403 32.903 32.500 0.001 0.000 0.975 137 K HN 0.904 nan 8.250 nan 0.000 0.475 138 G N 2.668 111.271 108.800 -0.329 0.000 2.392 138 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.215 138 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.215 138 G C -0.527 174.436 174.900 0.104 0.000 1.097 138 G CA -0.643 44.113 45.100 -0.573 0.000 0.840 138 G HN 0.559 nan 8.290 nan 0.000 0.492 139 Q N 0.422 120.265 119.800 0.072 0.000 2.333 139 Q HA 0.543 4.883 4.340 -0.000 0.000 0.267 139 Q C 0.399 176.381 176.000 -0.030 0.000 1.012 139 Q CA -0.571 55.263 55.803 0.052 0.000 0.824 139 Q CB 1.145 29.821 28.738 -0.104 0.000 1.290 139 Q HN 0.295 nan 8.270 nan 0.000 0.449 140 T N 2.346 116.876 114.554 -0.041 0.000 2.800 140 T HA 0.128 4.478 4.350 -0.000 0.000 0.283 140 T C 0.153 174.707 174.700 -0.244 0.000 0.999 140 T CA 0.005 62.029 62.100 -0.128 0.000 1.176 140 T CB -0.194 68.571 68.868 -0.171 0.000 0.973 140 T HN 0.445 nan 8.240 nan 0.000 0.519 141 V N 1.901 121.676 119.914 -0.231 0.000 3.155 141 V HA 0.815 4.935 4.120 -0.000 0.000 0.313 141 V C -0.545 175.361 176.094 -0.314 0.000 1.162 141 V CA -1.497 60.654 62.300 -0.250 0.000 1.048 141 V CB 2.356 34.096 31.823 -0.138 0.000 1.092 141 V HN 0.795 nan 8.190 nan 0.000 0.447 142 R N 0.890 121.247 120.500 -0.238 0.000 2.670 142 R HA 0.851 5.191 4.340 -0.000 0.000 0.289 142 R C -2.001 174.282 176.300 -0.027 0.000 0.965 142 R CA -0.704 55.295 56.100 -0.169 0.000 0.899 142 R CB 1.841 32.033 30.300 -0.180 0.000 1.173 142 R HN 0.790 nan 8.270 nan 0.000 0.456 143 L N 3.362 124.614 121.223 0.049 0.000 2.455 143 L HA 0.401 4.741 4.340 -0.000 0.000 0.264 143 L C -0.232 176.668 176.870 0.050 0.000 0.968 143 L CA -0.903 53.962 54.840 0.041 0.000 0.827 143 L CB 1.786 43.870 42.059 0.041 0.000 1.317 143 L HN 0.670 nan 8.230 nan 0.000 0.407 144 N N 1.132 119.850 118.700 0.030 0.000 2.434 144 N HA 0.214 4.954 4.740 -0.000 0.000 0.266 144 N C 0.509 176.031 175.510 0.020 0.000 1.223 144 N CA -0.390 52.675 53.050 0.025 0.000 0.972 144 N CB 1.063 39.560 38.487 0.016 0.000 1.207 144 N HN 0.737 nan 8.380 nan 0.000 0.525 145 E N 0.314 120.524 120.200 0.016 0.000 2.154 145 E HA -0.243 4.107 4.350 -0.000 0.000 0.240 145 E C 0.167 176.773 176.600 0.009 0.000 1.059 145 E CA 2.507 58.913 56.400 0.011 0.000 0.954 145 E CB -0.480 29.224 29.700 0.007 0.000 0.842 145 E HN 0.779 nan 8.360 nan 0.000 0.508 146 A N 0.950 123.773 122.820 0.006 0.000 2.444 146 A HA 0.236 4.556 4.320 -0.000 0.000 0.287 146 A C -0.420 177.167 177.584 0.004 0.000 1.195 146 A CA -0.110 51.929 52.037 0.003 0.000 0.858 146 A CB -0.430 18.570 19.000 0.001 0.000 1.117 146 A HN 0.238 nan 8.150 nan 0.000 0.521 147 L N 2.961 124.187 121.223 0.005 0.000 2.737 147 L HA 0.095 4.435 4.340 -0.000 0.000 0.279 147 L C 0.457 177.330 176.870 0.005 0.000 1.200 147 L CA 0.997 55.842 54.840 0.008 0.000 0.952 147 L CB -0.700 41.362 42.059 0.006 0.000 1.240 147 L HN 0.609 nan 8.230 nan 0.000 0.486 148 T N 2.154 116.711 114.554 0.005 0.000 3.071 148 T HA 0.385 4.735 4.350 -0.000 0.000 0.311 148 T C -0.312 174.387 174.700 -0.002 0.000 1.042 148 T CA -0.684 61.417 62.100 0.001 0.000 1.028 148 T CB 1.634 70.501 68.868 -0.000 0.000 1.068 148 T HN 0.188 nan 8.240 nan 0.000 0.451 149 V N 3.951 123.860 119.914 -0.008 0.000 2.555 149 V HA 0.224 4.344 4.120 -0.000 0.000 0.286 149 V C 1.359 177.441 176.094 -0.021 0.000 1.044 149 V CA -0.077 62.212 62.300 -0.019 0.000 1.026 149 V CB 0.569 32.376 31.823 -0.026 0.000 0.981 149 V HN 0.873 nan 8.190 nan 0.000 0.480 150 V N 1.109 121.007 119.914 -0.027 0.000 2.996 150 V HA 0.355 4.475 4.120 -0.000 0.000 0.235 150 V C 0.660 176.730 176.094 -0.039 0.000 1.205 150 V CA 0.228 62.513 62.300 -0.025 0.000 1.225 150 V CB -0.092 31.725 31.823 -0.011 0.000 0.995 150 V HN 0.765 nan 8.190 nan 0.000 0.484 151 E N 0.025 120.190 120.200 -0.059 0.000 2.303 151 E HA 0.762 5.112 4.350 -0.000 0.000 0.254 151 E C -0.856 175.678 176.600 -0.111 0.000 0.979 151 E CA -0.315 56.040 56.400 -0.076 0.000 0.843 151 E CB 2.252 31.906 29.700 -0.076 0.000 1.245 151 E HN 0.577 nan 8.360 nan 0.000 0.413 152 A N 0.080 122.828 122.820 -0.120 0.000 2.423 152 A HA 0.796 5.116 4.320 -0.000 0.000 0.304 152 A C -0.300 177.169 177.584 -0.192 0.000 1.104 152 A CA 0.037 51.980 52.037 -0.157 0.000 0.757 152 A CB 1.786 20.709 19.000 -0.128 0.000 1.313 152 A HN 0.636 nan 8.150 nan 0.000 0.423 153 G N -0.919 107.728 108.800 -0.255 0.000 3.247 153 G HA2 0.595 4.555 3.960 -0.000 0.000 0.226 153 G HA3 0.595 4.555 3.960 -0.000 0.000 0.226 153 G C 0.164 174.835 174.900 -0.383 0.000 1.220 153 G CA 0.550 45.485 45.100 -0.275 0.000 0.875 153 G HN 0.831 nan 8.290 nan 0.000 0.606 154 T N -0.756 113.564 114.554 -0.389 0.000 2.437 154 T HA 0.541 4.891 4.350 -0.000 0.000 0.186 154 T C -0.974 173.210 174.700 -0.860 0.000 0.692 154 T CA 0.178 61.922 62.100 -0.594 0.000 1.890 154 T CB 0.238 68.977 68.868 -0.215 0.000 3.035 154 T HN 0.171 nan 8.240 nan 0.000 0.386 155 F N 1.322 121.293 119.950 0.034 0.000 2.941 155 F HA 0.480 5.007 4.527 -0.000 0.000 0.359 155 F C -0.402 175.327 175.800 -0.119 0.000 1.231 155 F CA -1.514 56.535 58.000 0.082 0.000 1.089 155 F CB 0.797 39.929 39.000 0.220 0.000 1.407 155 F HN 0.304 nan 8.300 nan 0.000 0.538 156 E N 2.092 122.214 120.200 -0.129 0.000 3.666 156 E HA 0.082 4.432 4.350 -0.000 0.000 0.292 156 E C 0.261 176.647 176.600 -0.357 0.000 0.764 156 E CA 0.835 57.011 56.400 -0.374 0.000 1.027 156 E CB 0.340 29.555 29.700 -0.809 0.000 0.873 156 E HN 0.639 nan 8.360 nan 0.000 0.551 157 A N 3.714 126.436 122.820 -0.163 0.000 2.793 157 A HA 0.465 4.785 4.320 -0.000 0.000 0.301 157 A C -0.948 176.588 177.584 -0.080 0.000 1.172 157 A CA 0.084 52.068 52.037 -0.089 0.000 0.973 157 A CB -0.062 18.935 19.000 -0.006 0.000 1.164 157 A HN 0.427 nan 8.150 nan 0.000 0.542 158 V N -4.224 115.616 119.914 -0.124 0.000 3.036 158 V HA 0.928 5.048 4.120 -0.000 0.000 0.288 158 V C 0.159 176.207 176.094 -0.077 0.000 1.407 158 V CA -0.224 62.031 62.300 -0.076 0.000 0.983 158 V CB 0.838 32.627 31.823 -0.056 0.000 1.128 158 V HN 1.670 nan 8.190 nan 0.000 0.439 159 G N 1.685 110.458 108.800 -0.044 0.000 2.233 159 G HA2 0.095 4.055 3.960 -0.000 0.000 0.162 159 G HA3 0.095 4.055 3.960 -0.000 0.000 0.162 159 G C -0.765 174.123 174.900 -0.021 0.000 1.327 159 G CA -0.065 45.016 45.100 -0.032 0.000 1.187 159 G HN 1.104 nan 8.290 nan 0.000 0.479 160 E N 0.536 120.732 120.200 -0.006 0.000 2.324 160 E HA 0.390 4.740 4.350 -0.000 0.000 0.271 160 E C -0.415 176.195 176.600 0.016 0.000 1.028 160 E CA -0.334 56.060 56.400 -0.010 0.000 0.890 160 E CB 0.356 30.058 29.700 0.003 0.000 1.004 160 E HN 0.262 nan 8.360 nan 0.000 0.431 161 I N 3.096 123.666 120.570 -0.000 0.000 2.460 161 I HA 0.278 4.448 4.170 -0.000 0.000 0.298 161 I C -0.334 175.803 176.117 0.035 0.000 0.989 161 I CA -0.333 60.980 61.300 0.021 0.000 1.173 161 I CB 1.447 39.453 38.000 0.011 0.000 1.338 161 I HN 0.498 nan 8.210 nan 0.000 0.456 162 S N 2.603 118.330 115.700 0.044 0.000 2.543 162 S HA 0.608 5.078 4.470 -0.000 0.000 0.274 162 S C -0.555 174.066 174.600 0.036 0.000 1.149 162 S CA -0.982 57.249 58.200 0.052 0.000 0.866 162 S CB 1.664 64.903 63.200 0.065 0.000 1.111 162 S HN 0.588 nan 8.310 nan 0.000 0.457 163 T N 1.157 115.730 114.554 0.030 0.000 2.934 163 T HA 0.736 5.086 4.350 -0.000 0.000 0.283 163 T C -0.025 174.680 174.700 0.008 0.000 1.005 163 T CA -0.952 61.159 62.100 0.017 0.000 1.041 163 T CB 0.762 69.639 68.868 0.015 0.000 1.042 163 T HN 0.915 nan 8.240 nan 0.000 0.505 164 L N -0.233 120.990 121.223 -0.000 0.000 2.322 164 L HA 0.679 5.019 4.340 -0.000 0.000 0.269 164 L C 0.711 177.573 176.870 -0.014 0.000 1.012 164 L CA -1.316 53.517 54.840 -0.011 0.000 0.815 164 L CB 1.302 43.350 42.059 -0.017 0.000 1.295 164 L HN 0.826 nan 8.230 nan 0.000 0.438 165 R N -0.090 120.397 120.500 -0.021 0.000 2.121 165 R HA 0.283 4.623 4.340 -0.000 0.000 0.206 165 R C -0.315 175.971 176.300 -0.024 0.000 1.094 165 R CA 0.829 56.916 56.100 -0.021 0.000 1.055 165 R CB 0.725 31.012 30.300 -0.023 0.000 0.964 165 R HN 0.940 nan 8.270 nan 0.000 0.473 166 E N -0.458 119.723 120.200 -0.031 0.000 2.429 166 E HA 0.218 4.568 4.350 -0.000 0.000 0.280 166 E C -0.548 176.027 176.600 -0.042 0.000 1.068 166 E CA -0.793 55.588 56.400 -0.033 0.000 0.837 166 E CB 1.252 30.934 29.700 -0.030 0.000 1.357 166 E HN 0.056 nan 8.360 nan 0.000 0.455 167 I N -0.673 119.873 120.570 -0.040 0.000 3.503 167 I HA 0.478 4.648 4.170 -0.000 0.000 0.240 167 I C 0.197 176.286 176.117 -0.047 0.000 1.315 167 I CA -0.974 60.298 61.300 -0.047 0.000 0.759 167 I CB 0.109 38.084 38.000 -0.042 0.000 1.733 167 I HN 0.316 nan 8.210 nan 0.000 0.854 168 L N -0.955 120.241 121.223 -0.045 0.000 2.301 168 L HA 0.475 4.815 4.340 -0.000 0.000 0.249 168 L C 1.231 178.086 176.870 -0.026 0.000 1.069 168 L CA -0.801 54.012 54.840 -0.044 0.000 0.865 168 L CB 1.778 43.798 42.059 -0.065 0.000 1.467 168 L HN 0.809 nan 8.230 nan 0.000 0.419 169 A N 0.253 123.057 122.820 -0.027 0.000 1.863 169 A HA -0.288 4.032 4.320 -0.000 0.000 0.218 169 A C 1.483 179.070 177.584 0.004 0.000 1.233 169 A CA 2.735 54.763 52.037 -0.014 0.000 0.655 169 A CB -0.855 18.132 19.000 -0.022 0.000 0.839 169 A HN 0.912 nan 8.150 nan 0.000 0.454 170 D N -1.112 119.290 120.400 0.004 0.000 2.221 170 D HA 0.114 4.754 4.640 -0.000 0.000 0.204 170 D C 1.553 177.931 176.300 0.130 0.000 0.982 170 D CA 1.615 55.648 54.000 0.056 0.000 0.857 170 D CB -0.474 40.336 40.800 0.016 0.000 0.934 170 D HN 0.782 nan 8.370 nan 0.000 0.475 171 G N -0.240 108.589 108.800 0.048 0.000 2.309 171 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.286 171 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.286 171 G C 0.796 175.685 174.900 -0.017 0.000 1.002 171 G CA 0.942 46.047 45.100 0.008 0.000 0.786 171 G HN 0.489 nan 8.290 nan 0.000 0.511 172 H N -0.965 118.096 119.070 -0.015 0.000 2.885 172 H HA 0.182 4.738 4.556 -0.000 0.000 0.260 172 H C 1.313 176.626 175.328 -0.026 0.000 0.985 172 H CA 0.330 56.399 56.048 0.035 0.000 1.210 172 H CB 0.888 30.731 29.762 0.135 0.000 1.466 172 H HN 0.410 nan 8.280 nan 0.000 0.493 173 R N 0.283 120.772 120.500 -0.018 0.000 2.686 173 R HA 0.689 5.029 4.340 -0.000 0.000 0.283 173 R C -1.188 175.025 176.300 -0.146 0.000 0.978 173 R CA -0.610 55.380 56.100 -0.182 0.000 0.897 173 R CB 2.806 32.904 30.300 -0.337 0.000 1.192 173 R HN 0.034 nan 8.270 nan 0.000 0.457 174 A N 2.037 124.761 122.820 -0.161 0.000 2.515 174 A HA 0.584 4.904 4.320 -0.000 0.000 0.296 174 A C -1.674 175.844 177.584 -0.110 0.000 1.094 174 A CA -0.699 51.269 52.037 -0.114 0.000 0.718 174 A CB 1.551 20.499 19.000 -0.086 0.000 1.307 174 A HN 0.523 nan 8.150 nan 0.000 0.408 175 L N 1.613 122.787 121.223 -0.081 0.000 2.265 175 L HA 0.567 4.907 4.340 -0.000 0.000 0.288 175 L C -0.742 176.100 176.870 -0.048 0.000 1.058 175 L CA 0.129 54.929 54.840 -0.066 0.000 0.809 175 L CB 1.134 43.160 42.059 -0.055 0.000 1.179 175 L HN 0.437 nan 8.230 nan 0.000 0.429 176 V N 5.407 125.297 119.914 -0.040 0.000 2.495 176 V HA 0.410 4.530 4.120 -0.000 0.000 0.298 176 V C -0.350 175.739 176.094 -0.009 0.000 1.031 176 V CA -0.902 61.387 62.300 -0.018 0.000 0.871 176 V CB 1.822 33.640 31.823 -0.009 0.000 0.988 176 V HN 0.460 nan 8.190 nan 0.000 0.432 177 V N 5.221 125.135 119.914 -0.000 0.000 2.364 177 V HA 0.731 4.851 4.120 -0.000 0.000 0.272 177 V C 0.931 177.044 176.094 0.032 0.000 1.036 177 V CA 0.464 62.767 62.300 0.005 0.000 0.880 177 V CB 0.746 32.568 31.823 -0.001 0.000 0.991 177 V HN 1.004 nan 8.190 nan 0.000 0.460 178 G N 5.545 114.374 108.800 0.048 0.000 2.467 178 G HA2 0.066 4.026 3.960 -0.000 0.000 0.243 178 G HA3 0.066 4.026 3.960 -0.000 0.000 0.243 178 G C 0.845 175.838 174.900 0.155 0.000 1.521 178 G CA 0.775 45.956 45.100 0.135 0.000 1.055 178 G HN 0.956 nan 8.290 nan 0.000 0.553 179 H N -0.098 118.978 119.070 0.010 0.000 2.343 179 H HA 0.206 4.762 4.556 -0.000 0.000 0.307 179 H C 1.631 176.963 175.328 0.006 0.000 1.045 179 H CA 0.760 56.813 56.048 0.008 0.000 1.281 179 H CB -1.301 28.467 29.762 0.010 0.000 1.425 179 H HN 0.436 nan 8.280 nan 0.000 0.540 180 A N 1.610 124.260 122.820 -0.284 0.000 2.990 180 A HA 0.182 4.502 4.320 -0.000 0.000 0.282 180 A C -0.524 176.963 177.584 -0.163 0.000 1.688 180 A CA 0.292 52.221 52.037 -0.181 0.000 1.391 180 A CB -1.436 17.455 19.000 -0.183 0.000 1.112 180 A HN 0.563 nan 8.150 nan 0.000 0.588 181 D N -0.023 120.324 120.400 -0.088 0.000 2.860 181 D HA -0.205 4.435 4.640 -0.000 0.000 0.229 181 D C 0.317 176.578 176.300 -0.065 0.000 1.169 181 D CA 1.642 55.606 54.000 -0.059 0.000 0.737 181 D CB -0.780 39.994 40.800 -0.044 0.000 1.080 181 D HN 0.849 nan 8.370 nan 0.000 0.424 182 E N 1.272 121.418 120.200 -0.089 0.000 1.893 182 E HA 0.078 4.428 4.350 -0.000 0.000 0.269 182 E C -0.502 176.077 176.600 -0.035 0.000 1.129 182 E CA -0.259 56.098 56.400 -0.071 0.000 0.904 182 E CB 0.324 29.962 29.700 -0.104 0.000 1.077 182 E HN 0.274 nan 8.360 nan 0.000 0.407 183 E N 4.569 124.750 120.200 -0.031 0.000 2.180 183 E HA 0.185 4.535 4.350 -0.000 0.000 0.283 183 E C -0.252 176.332 176.600 -0.028 0.000 1.061 183 E CA 0.039 56.423 56.400 -0.026 0.000 0.861 183 E CB 1.013 30.695 29.700 -0.029 0.000 1.056 183 E HN 0.369 nan 8.360 nan 0.000 0.407 184 R N 1.448 121.932 120.500 -0.026 0.000 2.943 184 R HA 0.664 5.004 4.340 -0.000 0.000 0.246 184 R C -0.870 175.393 176.300 -0.061 0.000 1.201 184 R CA -1.040 55.040 56.100 -0.033 0.000 1.056 184 R CB 1.402 31.695 30.300 -0.012 0.000 1.243 184 R HN 0.197 nan 8.270 nan 0.000 0.498 185 V N 1.983 121.845 119.914 -0.086 0.000 2.443 185 V HA 0.380 4.500 4.120 -0.000 0.000 0.293 185 V C -0.767 175.212 176.094 -0.191 0.000 1.021 185 V CA -0.548 61.664 62.300 -0.147 0.000 0.848 185 V CB 1.787 33.506 31.823 -0.174 0.000 0.998 185 V HN 0.575 nan 8.190 nan 0.000 0.424 186 V N 2.726 122.514 119.914 -0.210 0.000 2.960 186 V HA 0.785 4.905 4.120 -0.000 0.000 0.315 186 V C -0.983 174.897 176.094 -0.357 0.000 1.087 186 V CA -0.926 61.237 62.300 -0.228 0.000 0.982 186 V CB 2.072 33.829 31.823 -0.109 0.000 1.039 186 V HN 0.770 nan 8.190 nan 0.000 0.437 187 W N 2.241 123.196 121.300 -0.575 0.000 2.283 187 W HA 0.733 5.393 4.660 0.000 0.000 0.341 187 W C -0.561 175.558 176.519 -0.666 0.000 1.206 187 W CA -0.702 56.211 57.345 -0.720 0.000 1.294 187 W CB 0.481 29.198 29.460 -1.240 0.000 1.154 187 W HN 0.454 nan 8.180 nan 0.000 0.613 188 L N 2.757 123.911 121.223 -0.114 0.000 2.282 188 L HA 0.596 4.936 4.340 -0.000 0.000 0.288 188 L C 0.505 177.367 176.870 -0.012 0.000 1.033 188 L CA -0.836 53.945 54.840 -0.097 0.000 0.807 188 L CB 0.722 42.724 42.059 -0.094 0.000 1.209 188 L HN 0.535 nan 8.230 nan 0.000 0.423 189 A N 1.615 124.412 122.820 -0.039 0.000 2.425 189 A HA 0.217 4.537 4.320 -0.000 0.000 0.249 189 A C 0.883 178.370 177.584 -0.161 0.000 1.084 189 A CA -0.448 51.540 52.037 -0.081 0.000 0.781 189 A CB 0.128 18.908 19.000 -0.368 0.000 1.019 189 A HN 0.868 nan 8.150 nan 0.000 0.490 190 D N 2.331 122.679 120.400 -0.088 0.000 2.268 190 D HA -0.194 4.446 4.640 -0.000 0.000 0.189 190 D C -0.887 175.352 176.300 -0.101 0.000 1.010 190 D CA 2.250 56.211 54.000 -0.066 0.000 0.862 190 D CB -1.936 38.868 40.800 0.007 0.000 0.943 190 D HN 0.430 nan 8.370 nan 0.000 0.451 191 P HA -0.165 nan 4.420 nan 0.000 0.227 191 P C 0.893 178.125 177.300 -0.114 0.000 1.142 191 P CA 1.087 64.107 63.100 -0.132 0.000 0.782 191 P CB -0.375 31.155 31.700 -0.283 0.000 0.769 192 L N -3.181 117.974 121.223 -0.113 0.000 2.993 192 L HA 0.188 4.528 4.340 -0.000 0.000 0.264 192 L C 0.891 177.710 176.870 -0.084 0.000 1.154 192 L CA 0.019 54.805 54.840 -0.090 0.000 0.972 192 L CB 0.268 42.270 42.059 -0.096 0.000 1.373 192 L HN -0.153 nan 8.230 nan 0.000 0.564 193 I N -2.545 117.966 120.570 -0.098 0.000 3.007 193 I HA 0.528 4.698 4.170 -0.000 0.000 0.333 193 I C 0.397 176.467 176.117 -0.079 0.000 1.489 193 I CA -0.938 60.302 61.300 -0.100 0.000 0.906 193 I CB 0.076 37.983 38.000 -0.155 0.000 1.702 193 I HN -0.107 nan 8.210 nan 0.000 0.548 194 A N 0.923 123.711 122.820 -0.053 0.000 2.407 194 A HA 0.477 4.797 4.320 -0.000 0.000 0.248 194 A C 1.331 178.901 177.584 -0.024 0.000 1.082 194 A CA -0.180 51.839 52.037 -0.029 0.000 0.785 194 A CB 0.563 19.555 19.000 -0.013 0.000 1.020 194 A HN 0.462 nan 8.150 nan 0.000 0.489 195 E N 1.653 121.844 120.200 -0.015 0.000 2.023 195 E HA -0.189 4.161 4.350 -0.000 0.000 0.196 195 E C 0.446 177.041 176.600 -0.008 0.000 1.003 195 E CA 1.522 57.916 56.400 -0.011 0.000 0.809 195 E CB -0.500 29.197 29.700 -0.004 0.000 0.755 195 E HN 0.889 nan 8.360 nan 0.000 0.449 196 D N 1.387 121.785 120.400 -0.004 0.000 2.906 196 D HA -0.060 4.580 4.640 -0.000 0.000 0.237 196 D C 0.062 176.360 176.300 -0.002 0.000 1.201 196 D CA 0.389 54.389 54.000 -0.001 0.000 0.998 196 D CB -0.623 40.179 40.800 0.003 0.000 1.183 196 D HN 0.096 nan 8.370 nan 0.000 0.436 197 L N 0.265 121.484 121.223 -0.007 0.000 2.356 197 L HA 0.373 4.713 4.340 -0.000 0.000 0.277 197 L C -2.407 174.459 176.870 -0.008 0.000 0.996 197 L CA -2.228 52.607 54.840 -0.008 0.000 0.822 197 L CB 2.193 44.244 42.059 -0.014 0.000 1.256 197 L HN -0.264 nan 8.230 nan 0.000 0.413 198 P HA 0.059 nan 4.420 nan 0.000 0.270 198 P C -1.306 175.990 177.300 -0.007 0.000 1.223 198 P CA -0.253 62.844 63.100 -0.005 0.000 0.785 198 P CB 0.534 32.233 31.700 -0.003 0.000 0.923 199 D N 1.257 121.653 120.400 -0.006 0.000 2.274 199 D HA 0.162 4.802 4.640 -0.000 0.000 0.239 199 D C 1.699 177.996 176.300 -0.006 0.000 1.104 199 D CA -0.096 53.899 54.000 -0.007 0.000 0.840 199 D CB 1.045 41.840 40.800 -0.007 0.000 1.100 199 D HN 0.434 nan 8.370 nan 0.000 0.477 200 G N 3.132 111.928 108.800 -0.006 0.000 2.946 200 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.290 200 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.290 200 G C 0.645 175.543 174.900 -0.003 0.000 1.077 200 G CA 0.877 45.974 45.100 -0.005 0.000 0.808 200 G HN 0.651 nan 8.290 nan 0.000 0.792 201 L N -0.368 120.854 121.223 -0.003 0.000 0.809 201 L HA -0.119 4.221 4.340 -0.000 0.000 0.364 201 L C -1.462 175.407 176.870 -0.002 0.000 1.004 201 L CA -0.208 54.631 54.840 -0.003 0.000 1.222 201 L CB -0.676 41.382 42.059 -0.002 0.000 0.271 201 L HN 0.428 nan 8.230 nan 0.000 0.176 202 P HA 0.014 nan 4.420 nan 0.000 0.271 202 P C -0.625 176.674 177.300 -0.001 0.000 1.233 202 P CA 0.152 63.250 63.100 -0.002 0.000 0.795 202 P CB 0.388 32.087 31.700 -0.002 0.000 0.936 203 E N -0.530 119.670 120.200 -0.001 0.000 3.351 203 E HA 0.380 4.730 4.350 -0.000 0.000 0.220 203 E C 0.172 176.772 176.600 -0.000 0.000 1.150 203 E CA -0.290 56.109 56.400 -0.000 0.000 1.359 203 E CB 0.195 29.895 29.700 -0.000 0.000 1.365 203 E HN 0.447 nan 8.360 nan 0.000 0.434 204 A N 0.854 123.674 122.820 -0.000 0.000 2.456 204 A HA 0.235 4.555 4.320 -0.000 0.000 0.237 204 A C 0.867 178.451 177.584 0.000 0.000 1.217 204 A CA -0.182 51.855 52.037 -0.000 0.000 0.962 204 A CB 0.529 19.529 19.000 -0.000 0.000 1.079 204 A HN 0.344 nan 8.150 nan 0.000 0.536 205 L N 1.344 122.567 121.223 0.000 0.000 3.084 205 L HA 0.244 4.584 4.340 -0.000 0.000 0.238 205 L C -0.753 176.117 176.870 0.001 0.000 1.327 205 L CA -0.298 54.542 54.840 0.000 0.000 1.094 205 L CB -0.673 41.386 42.059 0.000 0.000 1.477 205 L HN 0.404 nan 8.230 nan 0.000 0.514 206 N N 0.813 119.514 118.700 0.001 0.000 4.433 206 N HA -0.200 4.540 4.740 -0.000 0.000 0.336 206 N C -0.339 175.172 175.510 0.002 0.000 1.936 206 N CA 0.558 53.609 53.050 0.001 0.000 2.986 206 N CB 0.153 38.641 38.487 0.002 0.000 0.351 206 N HN 0.273 nan 8.380 nan 0.000 0.817 207 D N 1.108 121.509 120.400 0.002 0.000 2.586 207 D HA -0.028 4.612 4.640 -0.000 0.000 0.234 207 D C 0.744 177.045 176.300 0.003 0.000 1.132 207 D CA 0.717 54.718 54.000 0.003 0.000 0.860 207 D CB 0.419 41.221 40.800 0.003 0.000 1.159 207 D HN 0.279 nan 8.370 nan 0.000 0.490 208 D N 0.162 120.564 120.400 0.003 0.000 3.084 208 D HA -0.085 4.555 4.640 -0.000 0.000 0.294 208 D C 0.949 177.251 176.300 0.005 0.000 1.165 208 D CA 1.429 55.431 54.000 0.004 0.000 1.008 208 D CB 0.336 41.137 40.800 0.003 0.000 1.266 208 D HN 0.661 nan 8.370 nan 0.000 0.449 209 T N -0.059 114.498 114.554 0.004 0.000 4.881 209 T HA -0.297 4.053 4.350 -0.000 0.000 0.318 209 T C 0.290 174.994 174.700 0.007 0.000 1.054 209 T CA 0.841 62.944 62.100 0.006 0.000 2.138 209 T CB -2.127 66.746 68.868 0.007 0.000 2.039 209 T HN 0.166 nan 8.240 nan 0.000 0.926 210 R N 1.597 122.101 120.500 0.006 0.000 2.389 210 R HA 0.372 4.712 4.340 -0.000 0.000 0.295 210 R C -2.086 174.217 176.300 0.005 0.000 1.075 210 R CA -1.787 54.317 56.100 0.007 0.000 1.005 210 R CB 0.316 30.620 30.300 0.006 0.000 0.987 210 R HN 0.164 nan 8.270 nan 0.000 0.452 211 P HA -0.183 nan 4.420 nan 0.000 0.214 211 P C -0.850 176.450 177.300 0.000 0.000 0.970 211 P CA 0.940 64.043 63.100 0.005 0.000 1.047 211 P CB -0.121 31.584 31.700 0.008 0.000 1.015 212 R N 1.958 122.456 120.500 -0.003 0.000 2.797 212 R HA 0.592 4.932 4.340 -0.000 0.000 0.251 212 R C -0.313 175.980 176.300 -0.012 0.000 1.107 212 R CA -1.004 55.092 56.100 -0.006 0.000 1.084 212 R CB 1.379 31.677 30.300 -0.005 0.000 1.205 212 R HN -0.014 nan 8.270 nan 0.000 0.515 213 K N 0.785 121.177 120.400 -0.014 0.000 2.098 213 K HA 0.243 4.563 4.320 -0.000 0.000 0.261 213 K C -0.697 175.891 176.600 -0.020 0.000 0.987 213 K CA -0.845 55.430 56.287 -0.020 0.000 0.916 213 K CB 0.883 33.371 32.500 -0.020 0.000 1.039 213 K HN 0.315 nan 8.250 nan 0.000 0.455 214 L N 3.806 125.012 121.223 -0.027 0.000 2.513 214 L HA 0.075 4.415 4.340 -0.000 0.000 0.272 214 L C 0.105 176.962 176.870 -0.023 0.000 1.187 214 L CA 1.076 55.900 54.840 -0.027 0.000 0.895 214 L CB 0.086 42.123 42.059 -0.037 0.000 1.147 214 L HN 0.505 nan 8.230 nan 0.000 0.483 215 R N 4.972 125.461 120.500 -0.018 0.000 2.778 215 R HA 0.449 4.789 4.340 -0.000 0.000 0.277 215 R C -2.357 173.934 176.300 -0.015 0.000 0.977 215 R CA -1.882 54.209 56.100 -0.015 0.000 0.950 215 R CB 1.400 31.694 30.300 -0.011 0.000 1.165 215 R HN 0.292 nan 8.270 nan 0.000 0.474 216 P HA 0.212 nan 4.420 nan 0.000 0.238 216 P C 0.189 177.483 177.300 -0.010 0.000 1.794 216 P CA 0.215 63.307 63.100 -0.014 0.000 1.088 216 P CB 0.254 31.945 31.700 -0.015 0.000 1.923 217 G N 0.958 109.753 108.800 -0.008 0.000 4.491 217 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.216 217 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.216 217 G C -0.283 174.616 174.900 -0.001 0.000 0.705 217 G CA -0.448 44.649 45.100 -0.004 0.000 0.832 217 G HN 0.286 nan 8.290 nan 0.000 0.602 218 D N 1.264 121.663 120.400 -0.002 0.000 2.393 218 D HA 0.533 5.173 4.640 -0.000 0.000 0.246 218 D C 0.198 176.501 176.300 0.005 0.000 1.275 218 D CA 0.205 54.206 54.000 0.001 0.000 0.979 218 D CB 0.817 41.616 40.800 -0.001 0.000 1.101 218 D HN 0.041 nan 8.370 nan 0.000 0.505 219 S N -0.427 115.279 115.700 0.009 0.000 2.454 219 S HA 0.573 5.043 4.470 -0.000 0.000 0.306 219 S C -0.551 174.061 174.600 0.021 0.000 1.100 219 S CA -0.759 57.451 58.200 0.016 0.000 1.087 219 S CB 0.743 63.953 63.200 0.017 0.000 1.019 219 S HN 0.177 nan 8.310 nan 0.000 0.480 220 L N 2.692 123.932 121.223 0.029 0.000 2.362 220 L HA 0.603 4.943 4.340 -0.000 0.000 0.271 220 L C -0.595 176.317 176.870 0.069 0.000 1.002 220 L CA -0.708 54.158 54.840 0.044 0.000 0.818 220 L CB 1.181 43.260 42.059 0.034 0.000 1.298 220 L HN 0.598 nan 8.230 nan 0.000 0.420 221 L N 4.475 125.757 121.223 0.099 0.000 2.281 221 L HA 0.778 5.118 4.340 -0.000 0.000 0.285 221 L C -0.374 176.629 176.870 0.222 0.000 1.074 221 L CA -0.113 54.799 54.840 0.119 0.000 0.817 221 L CB 1.060 43.179 42.059 0.101 0.000 1.168 221 L HN 0.497 nan 8.230 nan 0.000 0.434 222 V N 1.329 121.358 119.914 0.192 0.000 2.962 222 V HA 0.615 4.735 4.120 -0.000 0.000 0.313 222 V C -0.942 175.296 176.094 0.239 0.000 1.099 222 V CA -0.705 61.758 62.300 0.272 0.000 0.971 222 V CB 1.915 33.833 31.823 0.158 0.000 1.028 222 V HN 0.756 nan 8.190 nan 0.000 0.430 223 D N 2.759 123.367 120.400 0.347 0.000 2.499 223 D HA 0.324 4.964 4.640 -0.000 0.000 0.225 223 D C 1.611 177.988 176.300 0.127 0.000 1.124 223 D CA 0.546 54.672 54.000 0.210 0.000 0.938 223 D CB 1.050 41.998 40.800 0.247 0.000 1.014 223 D HN 0.930 nan 8.370 nan 0.000 0.517 224 T N 0.651 115.263 114.554 0.097 0.000 2.736 224 T HA -0.315 4.035 4.350 -0.000 0.000 0.265 224 T C 1.742 176.468 174.700 0.043 0.000 1.031 224 T CA 1.021 63.165 62.100 0.073 0.000 1.155 224 T CB -0.049 68.868 68.868 0.082 0.000 0.849 224 T HN 0.179 nan 8.240 nan 0.000 0.471 225 K N 1.792 122.201 120.400 0.016 0.000 2.002 225 K HA 0.204 4.524 4.320 -0.000 0.000 0.209 225 K C 2.826 179.174 176.600 -0.420 0.000 1.048 225 K CA 1.631 57.897 56.287 -0.035 0.000 0.930 225 K CB -1.178 31.371 32.500 0.081 0.000 0.714 225 K HN 0.553 nan 8.250 nan 0.000 0.438 226 A N -0.339 122.089 122.820 -0.653 0.000 1.872 226 A HA 0.164 4.484 4.320 -0.000 0.000 0.214 226 A C 1.315 178.833 177.584 -0.111 0.000 1.187 226 A CA 1.840 53.334 52.037 -0.905 0.000 0.614 226 A CB -0.302 18.413 19.000 -0.475 0.000 0.826 226 A HN 0.412 nan 8.150 nan 0.000 0.442 227 G N -2.820 106.031 108.800 0.084 0.000 2.247 227 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.111 227 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.111 227 G C -0.478 174.498 174.900 0.127 0.000 1.045 227 G CA -0.180 45.011 45.100 0.152 0.000 0.715 227 G HN 0.408 nan 8.290 nan 0.000 0.485 228 Y N -0.174 120.127 120.300 0.001 0.000 2.512 228 Y HA 0.702 5.252 4.550 -0.000 0.000 0.348 228 Y C 0.574 176.343 175.900 -0.219 0.000 0.990 228 Y CA -0.036 57.962 58.100 -0.170 0.000 1.033 228 Y CB 2.151 40.319 38.460 -0.486 0.000 1.259 228 Y HN 0.485 nan 8.280 nan 0.000 0.461 229 A N 1.450 124.180 122.820 -0.150 0.000 2.240 229 A HA 0.710 5.030 4.320 -0.000 0.000 0.292 229 A C -0.762 176.624 177.584 -0.330 0.000 1.121 229 A CA 0.230 52.215 52.037 -0.087 0.000 0.851 229 A CB 0.366 19.325 19.000 -0.069 0.000 1.167 229 A HN 0.816 nan 8.150 nan 0.000 0.503 230 F N -1.562 118.381 119.950 -0.012 0.000 2.440 230 F HA 0.213 4.740 4.527 -0.000 0.000 0.341 230 F C 0.481 176.206 175.800 -0.126 0.000 0.812 230 F CA 0.769 58.716 58.000 -0.088 0.000 1.031 230 F CB 0.534 39.534 39.000 -0.000 0.000 0.993 230 F HN 0.781 nan 8.300 nan 0.000 0.667 231 E N -0.188 120.086 120.200 0.122 0.000 2.417 231 E HA 0.344 4.694 4.350 -0.000 0.000 0.280 231 E C -1.193 175.431 176.600 0.039 0.000 1.112 231 E CA -0.997 55.431 56.400 0.047 0.000 0.863 231 E CB 1.800 31.534 29.700 0.057 0.000 1.346 231 E HN 0.005 nan 8.360 nan 0.000 0.443 232 R N 0.350 120.861 120.500 0.020 0.000 2.652 232 R HA 0.537 4.877 4.340 -0.000 0.000 0.271 232 R C -0.523 175.789 176.300 0.021 0.000 1.129 232 R CA -0.271 55.838 56.100 0.015 0.000 1.200 232 R CB 0.562 30.866 30.300 0.006 0.000 1.146 232 R HN 0.482 nan 8.270 nan 0.000 0.581 233 I N 2.040 122.620 120.570 0.017 0.000 2.753 233 I HA 0.210 4.380 4.170 -0.000 0.000 0.291 233 I C -2.467 173.657 176.117 0.012 0.000 1.425 233 I CA -2.173 59.137 61.300 0.016 0.000 1.039 233 I CB 1.841 39.852 38.000 0.019 0.000 1.349 233 I HN 0.645 nan 8.210 nan 0.000 0.430 234 P HA 0.335 nan 4.420 nan 0.000 0.282 234 P C -0.864 176.441 177.300 0.008 0.000 1.262 234 P CA -0.415 62.690 63.100 0.008 0.000 0.773 234 P CB 1.351 33.056 31.700 0.008 0.000 0.879 235 L N 5.769 126.996 121.223 0.007 0.000 2.313 235 L HA 0.311 4.651 4.340 -0.000 0.000 0.283 235 L C -0.227 176.646 176.870 0.005 0.000 1.013 235 L CA -0.950 53.894 54.840 0.007 0.000 0.816 235 L CB 1.532 43.595 42.059 0.007 0.000 1.236 235 L HN 0.241 nan 8.230 nan 0.000 0.419 236 V N 4.220 124.138 119.914 0.005 0.000 2.649 236 V HA 0.696 4.816 4.120 -0.000 0.000 0.292 236 V C -1.695 174.402 176.094 0.004 0.000 1.055 236 V CA -0.879 61.424 62.300 0.004 0.000 1.023 236 V CB -0.057 31.768 31.823 0.004 0.000 0.992 236 V HN 0.899 nan 8.190 nan 0.000 0.480 237 P HA 0.000 nan 4.420 nan 0.000 0.216 237 P CA 0.000 63.102 63.100 0.003 0.000 0.800 237 P CB 0.000 31.701 31.700 0.003 0.000 0.726