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 3m9b_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 0.000 174.615 174.600 0.025 0.000 1.055 52 S CA 0.000 58.211 58.200 0.018 0.000 1.107 52 S CB 0.000 63.211 63.200 0.018 0.000 0.593 53 A N 1.003 123.848 122.820 0.042 0.000 2.508 53 A HA 0.414 4.731 4.320 -0.004 0.000 0.257 53 A C 1.581 179.244 177.584 0.132 0.000 1.226 53 A CA -0.404 51.675 52.037 0.070 0.000 0.947 53 A CB -0.018 19.031 19.000 0.082 0.000 1.079 53 A HN 0.615 nan 8.150 nan 0.000 0.531 54 R N 0.342 120.897 120.500 0.091 0.000 2.156 54 R HA 0.020 4.358 4.340 -0.004 0.000 0.207 54 R C 0.609 176.962 176.300 0.088 0.000 1.040 54 R CA 0.828 56.987 56.100 0.099 0.000 1.013 54 R CB -0.199 30.131 30.300 0.050 0.000 0.931 54 R HN 0.475 nan 8.270 nan 0.000 0.465 55 D N 1.173 121.604 120.400 0.052 0.000 2.097 55 D HA -0.104 4.533 4.640 -0.004 0.000 0.195 55 D C 2.030 178.343 176.300 0.023 0.000 0.989 55 D CA 1.125 55.144 54.000 0.032 0.000 0.827 55 D CB -0.036 40.774 40.800 0.016 0.000 0.966 55 D HN 0.148 nan 8.370 nan 0.000 0.456 56 I N 0.550 121.121 120.570 0.001 0.000 2.163 56 I HA -0.284 3.884 4.170 -0.004 0.000 0.243 56 I C 2.196 178.268 176.117 -0.076 0.000 1.085 56 I CA 1.397 62.662 61.300 -0.058 0.000 1.347 56 I CB -0.503 37.429 38.000 -0.114 0.000 1.044 56 I HN 0.032 nan 8.210 nan 0.000 0.408 57 H N -0.374 118.696 119.070 -0.000 0.000 2.491 57 H HA -0.141 4.413 4.556 -0.004 0.000 0.290 57 H C 2.210 177.538 175.328 -0.000 0.000 1.050 57 H CA 1.039 57.087 56.048 -0.000 0.000 1.309 57 H CB 0.075 29.837 29.762 -0.000 0.000 1.392 57 H HN 0.399 nan 8.280 nan 0.000 0.554 58 Q N 0.183 120.046 119.800 0.105 0.000 2.245 58 Q HA -0.051 4.287 4.340 -0.004 0.000 0.201 58 Q C 1.641 177.662 176.000 0.035 0.000 0.955 58 Q CA 0.568 56.407 55.803 0.060 0.000 0.870 58 Q CB 0.314 29.078 28.738 0.043 0.000 0.945 58 Q HN 0.500 nan 8.270 nan 0.000 0.461 59 L N -0.099 121.137 121.223 0.021 0.000 2.130 59 L HA -0.028 4.309 4.340 -0.004 0.000 0.200 59 L C 1.967 178.840 176.870 0.005 0.000 1.075 59 L CA 0.742 55.587 54.840 0.007 0.000 0.768 59 L CB -0.345 41.711 42.059 -0.004 0.000 0.933 59 L HN 0.156 nan 8.230 nan 0.000 0.451 60 E N 0.446 120.644 120.200 -0.004 0.000 2.393 60 E HA -0.226 4.122 4.350 -0.004 0.000 0.201 60 E C 1.903 178.514 176.600 0.018 0.000 1.025 60 E CA 0.983 57.380 56.400 -0.004 0.000 0.856 60 E CB -0.010 29.673 29.700 -0.028 0.000 0.771 60 E HN 0.502 nan 8.360 nan 0.000 0.526 61 A N 0.465 123.303 122.820 0.030 0.000 2.014 61 A HA 0.045 4.363 4.320 -0.004 0.000 0.210 61 A C 1.960 179.556 177.584 0.020 0.000 1.188 61 A CA 0.180 52.236 52.037 0.032 0.000 0.731 61 A CB 0.070 19.096 19.000 0.043 0.000 0.858 61 A HN 0.005 nan 8.150 nan 0.000 0.464 62 R N -0.261 120.248 120.500 0.016 0.000 2.090 62 R HA 0.078 4.415 4.340 -0.004 0.000 0.228 62 R C 1.913 178.218 176.300 0.007 0.000 1.110 62 R CA 1.251 57.357 56.100 0.011 0.000 0.973 62 R CB -0.279 30.026 30.300 0.009 0.000 0.869 62 R HN 0.539 nan 8.270 nan 0.000 0.440 63 I N 0.950 121.523 120.570 0.006 0.000 2.361 63 I HA -0.285 3.883 4.170 -0.004 0.000 0.251 63 I C 0.779 176.899 176.117 0.004 0.000 1.133 63 I CA 1.666 62.968 61.300 0.003 0.000 1.413 63 I CB -0.000 38.000 38.000 -0.000 0.000 1.073 63 I HN 0.227 nan 8.210 nan 0.000 0.424 64 D N -0.309 120.096 120.400 0.007 0.000 2.137 64 D HA -0.144 4.493 4.640 -0.004 0.000 0.202 64 D C 2.222 178.526 176.300 0.007 0.000 0.970 64 D CA 1.274 55.278 54.000 0.008 0.000 0.837 64 D CB -0.219 40.588 40.800 0.011 0.000 0.981 64 D HN 0.240 nan 8.370 nan 0.000 0.475 65 S N -0.412 115.293 115.700 0.008 0.000 2.500 65 S HA -0.016 4.451 4.470 -0.004 0.000 0.239 65 S C 1.690 176.293 174.600 0.005 0.000 0.989 65 S CA 0.497 58.701 58.200 0.007 0.000 0.951 65 S CB -0.057 63.148 63.200 0.008 0.000 0.759 65 S HN 0.176 nan 8.310 nan 0.000 0.523 66 L N -0.224 121.002 121.223 0.004 0.000 2.537 66 L HA 0.370 4.707 4.340 -0.004 0.000 0.224 66 L C 2.655 179.527 176.870 0.003 0.000 1.065 66 L CA 0.697 55.539 54.840 0.003 0.000 0.860 66 L CB -0.449 41.612 42.059 0.003 0.000 1.086 66 L HN 0.309 nan 8.230 nan 0.000 0.482 67 A N 0.517 123.338 122.820 0.003 0.000 1.969 67 A HA -0.027 4.291 4.320 -0.004 0.000 0.218 67 A C 2.445 180.031 177.584 0.002 0.000 1.169 67 A CA 1.550 53.588 52.037 0.002 0.000 0.635 67 A CB -0.331 18.671 19.000 0.002 0.000 0.810 67 A HN 0.340 nan 8.150 nan 0.000 0.445 68 A N -0.227 122.595 122.820 0.003 0.000 1.872 68 A HA -0.077 4.241 4.320 -0.004 0.000 0.214 68 A C 2.198 179.784 177.584 0.002 0.000 1.187 68 A CA 1.215 53.254 52.037 0.003 0.000 0.614 68 A CB -0.422 18.580 19.000 0.004 0.000 0.826 68 A HN 0.463 nan 8.150 nan 0.000 0.442 69 R N -0.247 120.255 120.500 0.003 0.000 2.241 69 R HA -0.034 4.304 4.340 -0.004 0.000 0.224 69 R C 1.563 177.864 176.300 0.002 0.000 1.101 69 R CA 1.084 57.186 56.100 0.002 0.000 0.995 69 R CB -0.265 30.037 30.300 0.002 0.000 0.870 69 R HN 0.603 nan 8.270 nan 0.000 0.463 70 N N -0.229 118.472 118.700 0.002 0.000 2.395 70 N HA -0.076 4.661 4.740 -0.004 0.000 0.175 70 N C 1.629 177.139 175.510 0.001 0.000 1.029 70 N CA 1.015 54.066 53.050 0.001 0.000 0.897 70 N CB 0.281 38.769 38.487 0.001 0.000 0.991 70 N HN 0.187 nan 8.380 nan 0.000 0.441 71 S N 1.703 117.404 115.700 0.001 0.000 2.371 71 S HA -0.150 4.318 4.470 -0.004 0.000 0.224 71 S C 1.841 176.441 174.600 0.001 0.000 1.029 71 S CA 0.894 59.094 58.200 0.001 0.000 0.978 71 S CB -0.272 62.929 63.200 0.001 0.000 0.833 71 S HN 0.357 nan 8.310 nan 0.000 0.466 72 K N 1.234 121.635 120.400 0.001 0.000 2.296 72 K HA 0.183 4.500 4.320 -0.004 0.000 0.200 72 K C 1.985 178.585 176.600 0.001 0.000 1.048 72 K CA 0.709 56.997 56.287 0.001 0.000 0.966 72 K CB -0.358 32.143 32.500 0.001 0.000 0.754 72 K HN 0.393 nan 8.250 nan 0.000 0.466 73 L N 0.447 121.671 121.223 0.001 0.000 2.102 73 L HA 0.037 4.375 4.340 -0.004 0.000 0.202 73 L C 2.705 179.576 176.870 0.001 0.000 1.076 73 L CA 0.858 55.698 54.840 0.001 0.000 0.761 73 L CB -0.365 41.694 42.059 0.001 0.000 0.921 73 L HN 0.192 nan 8.230 nan 0.000 0.444 74 M N 0.087 119.687 119.600 0.001 0.000 2.195 74 M HA -0.258 4.220 4.480 -0.004 0.000 0.260 74 M C 2.237 178.537 176.300 0.000 0.000 1.066 74 M CA 2.046 57.346 55.300 0.000 0.000 1.089 74 M CB -0.377 32.224 32.600 0.000 0.000 1.377 74 M HN 0.381 nan 8.290 nan 0.000 0.411 75 E N -0.341 119.860 120.200 0.001 0.000 2.051 75 E HA -0.156 4.192 4.350 -0.004 0.000 0.189 75 E C 1.723 178.323 176.600 0.001 0.000 0.979 75 E CA 1.814 58.215 56.400 0.001 0.000 0.803 75 E CB -0.629 29.072 29.700 0.001 0.000 0.761 75 E HN 0.519 nan 8.360 nan 0.000 0.451 76 T N 0.196 114.750 114.554 0.001 0.000 2.803 76 T HA -0.182 4.166 4.350 -0.004 0.000 0.269 76 T C 2.030 176.731 174.700 0.000 0.000 1.052 76 T CA 1.178 63.279 62.100 0.001 0.000 1.136 76 T CB -0.525 68.343 68.868 0.001 0.000 0.864 76 T HN 0.219 nan 8.240 nan 0.000 0.467 77 L N 0.481 121.704 121.223 0.000 0.000 1.989 77 L HA -0.085 4.252 4.340 -0.004 0.000 0.211 77 L C 2.888 179.758 176.870 0.000 0.000 1.071 77 L CA 1.686 56.526 54.840 0.000 0.000 0.749 77 L CB -0.366 41.693 42.059 0.000 0.000 0.890 77 L HN 0.094 nan 8.230 nan 0.000 0.431 78 K N -0.287 120.113 120.400 0.000 0.000 2.113 78 K HA -0.282 4.036 4.320 -0.004 0.000 0.208 78 K C 2.004 178.604 176.600 0.000 0.000 1.047 78 K CA 1.898 58.185 56.287 0.000 0.000 0.928 78 K CB -0.196 32.304 32.500 0.000 0.000 0.716 78 K HN 0.524 nan 8.250 nan 0.000 0.446 79 E N 0.079 120.279 120.200 0.000 0.000 2.072 79 E HA -0.139 4.209 4.350 -0.004 0.000 0.191 79 E C 1.835 178.435 176.600 0.000 0.000 0.985 79 E CA 0.943 57.343 56.400 0.000 0.000 0.801 79 E CB 0.051 29.751 29.700 0.000 0.000 0.750 79 E HN 0.284 nan 8.360 nan 0.000 0.452 80 A N 1.225 124.045 122.820 0.000 0.000 1.929 80 A HA -0.094 4.224 4.320 -0.004 0.000 0.216 80 A C 2.179 179.763 177.584 0.000 0.000 1.176 80 A CA 0.835 52.872 52.037 0.000 0.000 0.628 80 A CB -0.334 18.666 19.000 0.000 0.000 0.816 80 A HN 0.066 nan 8.150 nan 0.000 0.444 81 R N -0.291 120.209 120.500 0.000 0.000 2.148 81 R HA -0.069 4.268 4.340 -0.004 0.000 0.223 81 R C 2.073 178.373 176.300 0.000 0.000 1.088 81 R CA 1.516 57.617 56.100 0.000 0.000 0.985 81 R CB -0.283 30.017 30.300 0.000 0.000 0.880 81 R HN 0.714 nan 8.270 nan 0.000 0.451 82 Q N -0.078 119.722 119.800 0.000 0.000 2.046 82 Q HA -0.148 4.190 4.340 -0.004 0.000 0.200 82 Q C 2.159 178.159 176.000 0.000 0.000 0.975 82 Q CA 1.528 57.331 55.803 0.000 0.000 0.836 82 Q CB 0.069 28.807 28.738 0.000 0.000 0.896 82 Q HN 0.370 nan 8.270 nan 0.000 0.428 83 Q N 0.204 120.004 119.800 0.000 0.000 2.030 83 Q HA -0.201 4.137 4.340 -0.004 0.000 0.204 83 Q C 2.127 178.128 176.000 0.000 0.000 0.986 83 Q CA 1.369 57.172 55.803 0.000 0.000 0.843 83 Q CB -0.150 28.588 28.738 0.000 0.000 0.904 83 Q HN 0.326 nan 8.270 nan 0.000 0.420 84 L N 0.307 121.530 121.223 0.000 0.000 2.012 84 L HA -0.201 4.136 4.340 -0.004 0.000 0.210 84 L C 2.160 179.031 176.870 0.000 0.000 1.073 84 L CA 1.169 56.009 54.840 0.001 0.000 0.748 84 L CB -0.196 41.864 42.059 0.000 0.000 0.891 84 L HN 0.277 nan 8.230 nan 0.000 0.431 85 L N -1.136 120.087 121.223 0.000 0.000 2.353 85 L HA -0.187 4.150 4.340 -0.004 0.000 0.220 85 L C 2.276 179.146 176.870 0.000 0.000 1.133 85 L CA 1.019 55.859 54.840 0.000 0.000 0.798 85 L CB -0.217 41.842 42.059 -0.000 0.000 0.922 85 L HN 0.381 nan 8.230 nan 0.000 0.445 86 A N -0.934 121.887 122.820 0.000 0.000 1.911 86 A HA -0.026 4.291 4.320 -0.004 0.000 0.212 86 A C 2.061 179.646 177.584 0.001 0.000 1.189 86 A CA 0.474 52.511 52.037 0.000 0.000 0.639 86 A CB -0.321 18.679 19.000 0.000 0.000 0.839 86 A HN 0.285 nan 8.150 nan 0.000 0.449 87 L N -0.588 120.635 121.223 0.001 0.000 2.017 87 L HA -0.116 4.222 4.340 -0.004 0.000 0.208 87 L C 2.730 179.601 176.870 0.001 0.000 1.073 87 L CA 1.751 56.592 54.840 0.001 0.000 0.745 87 L CB -0.724 41.336 42.059 0.001 0.000 0.894 87 L HN 0.466 nan 8.230 nan 0.000 0.432 88 R N 0.420 120.920 120.500 0.001 0.000 2.189 88 R HA -0.193 4.145 4.340 -0.004 0.000 0.218 88 R C 1.989 178.290 176.300 0.001 0.000 1.074 88 R CA 1.116 57.217 56.100 0.001 0.000 0.991 88 R CB 0.129 30.429 30.300 0.001 0.000 0.883 88 R HN 0.308 nan 8.270 nan 0.000 0.457 89 E N 0.840 121.040 120.200 0.001 0.000 2.204 89 E HA -0.184 4.163 4.350 -0.004 0.000 0.194 89 E C 1.523 178.123 176.600 0.001 0.000 0.989 89 E CA 1.409 57.809 56.400 0.001 0.000 0.824 89 E CB 0.015 29.715 29.700 0.000 0.000 0.756 89 E HN 0.373 nan 8.360 nan 0.000 0.477 90 E N -0.733 119.468 120.200 0.001 0.000 2.152 90 E HA -0.085 4.263 4.350 -0.004 0.000 0.192 90 E C 1.792 178.393 176.600 0.003 0.000 0.983 90 E CA 0.874 57.275 56.400 0.002 0.000 0.818 90 E CB 0.180 29.881 29.700 0.002 0.000 0.758 90 E HN 0.180 nan 8.360 nan 0.000 0.467 91 V N 1.683 121.598 119.914 0.003 0.000 2.809 91 V HA -0.180 3.937 4.120 -0.004 0.000 0.256 91 V C 1.087 177.183 176.094 0.004 0.000 1.080 91 V CA 1.670 63.972 62.300 0.004 0.000 1.102 91 V CB -0.194 31.631 31.823 0.004 0.000 0.705 91 V HN 0.253 nan 8.190 nan 0.000 0.475 92 D N -0.160 120.242 120.400 0.003 0.000 2.289 92 D HA -0.050 4.588 4.640 -0.004 0.000 0.207 92 D C 2.248 178.549 176.300 0.003 0.000 0.966 92 D CA 0.499 54.501 54.000 0.003 0.000 0.868 92 D CB -0.197 40.605 40.800 0.002 0.000 0.943 92 D HN 0.389 nan 8.370 nan 0.000 0.514 93 R N 0.225 120.727 120.500 0.002 0.000 2.189 93 R HA 0.068 4.405 4.340 -0.004 0.000 0.223 93 R C 2.191 178.492 176.300 0.002 0.000 1.092 93 R CA 0.412 56.513 56.100 0.001 0.000 0.989 93 R CB -0.101 30.199 30.300 0.001 0.000 0.876 93 R HN 0.215 nan 8.270 nan 0.000 0.457 94 L N -0.710 120.516 121.223 0.004 0.000 2.131 94 L HA 0.007 4.344 4.340 -0.004 0.000 0.206 94 L C 2.059 178.934 176.870 0.009 0.000 1.087 94 L CA 1.052 55.895 54.840 0.006 0.000 0.767 94 L CB -0.363 41.701 42.059 0.008 0.000 0.917 94 L HN 0.297 nan 8.230 nan 0.000 0.441 95 G N -0.555 108.251 108.800 0.010 0.000 3.210 95 G HA2 -0.043 3.914 3.960 -0.004 0.000 0.220 95 G HA3 -0.043 3.914 3.960 -0.004 0.000 0.220 95 G C 0.481 175.387 174.900 0.010 0.000 1.200 95 G CA -0.283 44.826 45.100 0.014 0.000 0.834 95 G HN 0.268 nan 8.290 nan 0.000 0.524 96 Q N 1.162 120.964 119.800 0.004 0.000 2.293 96 Q HA 0.312 4.650 4.340 -0.004 0.000 0.251 96 Q C -2.083 173.913 176.000 -0.008 0.000 0.930 96 Q CA -1.936 53.866 55.803 -0.002 0.000 0.893 96 Q CB 1.375 30.111 28.738 -0.003 0.000 1.215 96 Q HN 0.042 nan 8.270 nan 0.000 0.425 97 P HA 0.068 nan 4.420 nan 0.000 0.268 97 P C -2.505 174.779 177.300 -0.027 0.000 1.208 97 P CA -0.804 62.279 63.100 -0.029 0.000 0.777 97 P CB -0.205 31.476 31.700 -0.032 0.000 0.875 98 P HA 0.282 nan 4.420 nan 0.000 0.284 98 P C -0.738 176.529 177.300 -0.055 0.000 1.253 98 P CA -0.182 62.887 63.100 -0.052 0.000 0.800 98 P CB 0.945 32.617 31.700 -0.047 0.000 0.961 99 S N 0.280 115.928 115.700 -0.087 0.000 2.541 99 S HA 0.716 5.183 4.470 -0.004 0.000 0.271 99 S C -0.163 174.355 174.600 -0.137 0.000 1.133 99 S CA -0.577 57.578 58.200 -0.075 0.000 0.876 99 S CB 1.933 65.113 63.200 -0.034 0.000 1.105 99 S HN 0.696 nan 8.310 nan 0.000 0.470 100 G N 0.464 109.232 108.800 -0.053 0.000 2.509 100 G HA2 0.669 4.627 3.960 -0.004 0.000 0.328 100 G HA3 0.669 4.627 3.960 -0.004 0.000 0.328 100 G C -1.723 173.275 174.900 0.165 0.000 1.194 100 G CA -0.457 44.624 45.100 -0.031 0.000 0.967 100 G HN 0.640 nan 8.290 nan 0.000 0.488 101 Y N -0.060 120.227 120.300 -0.023 0.000 2.327 101 Y HA 0.497 5.045 4.550 -0.004 0.000 0.325 101 Y C 0.610 176.497 175.900 -0.022 0.000 0.999 101 Y CA -0.966 57.124 58.100 -0.017 0.000 1.195 101 Y CB 2.269 40.720 38.460 -0.016 0.000 1.132 101 Y HN 0.774 nan 8.280 nan 0.000 0.455 102 G N 2.064 110.920 108.800 0.093 0.000 2.511 102 G HA2 0.576 4.533 3.960 -0.004 0.000 0.318 102 G HA3 0.576 4.533 3.960 -0.004 0.000 0.318 102 G C -1.295 173.628 174.900 0.038 0.000 1.210 102 G CA -0.579 44.543 45.100 0.038 0.000 0.969 102 G HN 0.347 nan 8.290 nan 0.000 0.484 103 V N 0.807 120.776 119.914 0.090 0.000 2.567 103 V HA 0.325 4.443 4.120 -0.004 0.000 0.289 103 V C 0.058 176.190 176.094 0.065 0.000 1.049 103 V CA -0.640 61.724 62.300 0.105 0.000 0.969 103 V CB 1.464 33.417 31.823 0.218 0.000 0.995 103 V HN 0.671 nan 8.190 nan 0.000 0.471 104 L N 5.232 126.431 121.223 -0.040 0.000 2.295 104 L HA 0.352 4.690 4.340 -0.004 0.000 0.288 104 L C 0.419 177.177 176.870 -0.185 0.000 1.079 104 L CA 0.492 55.285 54.840 -0.078 0.000 0.830 104 L CB 0.428 42.441 42.059 -0.076 0.000 1.200 104 L HN 0.469 nan 8.230 nan 0.000 0.438 105 L N 4.911 126.086 121.223 -0.080 0.000 2.004 105 L HA 0.482 4.820 4.340 -0.004 0.000 0.205 105 L C 1.001 177.756 176.870 -0.192 0.000 1.089 105 L CA 1.675 56.468 54.840 -0.079 0.000 0.756 105 L CB -0.827 41.258 42.059 0.044 0.000 0.900 105 L HN 0.839 nan 8.230 nan 0.000 0.440 106 A N -2.211 120.498 122.820 -0.186 0.000 2.539 106 A HA 0.612 4.929 4.320 -0.004 0.000 0.296 106 A C -0.596 176.824 177.584 -0.273 0.000 1.073 106 A CA -0.125 51.757 52.037 -0.258 0.000 0.700 106 A CB 0.787 19.590 19.000 -0.329 0.000 1.296 106 A HN 0.235 nan 8.150 nan 0.000 0.405 107 T N -0.466 113.943 114.554 -0.243 0.000 2.889 107 T HA 0.604 4.952 4.350 -0.004 0.000 0.291 107 T C -0.020 174.514 174.700 -0.276 0.000 0.995 107 T CA 0.027 62.014 62.100 -0.188 0.000 1.092 107 T CB 0.336 69.145 68.868 -0.099 0.000 0.954 107 T HN 0.632 nan 8.240 nan 0.000 0.506 108 H N 0.421 119.477 119.070 -0.022 0.000 2.523 108 H HA 0.305 4.858 4.556 -0.005 0.000 0.345 108 H C 1.256 176.575 175.328 -0.014 0.000 1.261 108 H CA -0.496 55.541 56.048 -0.017 0.000 1.343 108 H CB 1.066 30.822 29.762 -0.009 0.000 1.650 108 H HN 0.805 nan 8.280 nan 0.000 0.591 109 D N 0.086 120.581 120.400 0.159 0.000 2.123 109 D HA -0.171 4.467 4.640 -0.004 0.000 0.200 109 D C 0.787 177.124 176.300 0.062 0.000 0.976 109 D CA 1.052 55.098 54.000 0.076 0.000 0.831 109 D CB -0.386 40.446 40.800 0.052 0.000 0.974 109 D HN 0.715 nan 8.370 nan 0.000 0.469 110 D N 0.293 120.729 120.400 0.060 0.000 2.504 110 D HA -0.014 4.624 4.640 -0.004 0.000 0.243 110 D C -0.332 175.984 176.300 0.028 0.000 1.203 110 D CA -0.236 53.778 54.000 0.024 0.000 0.847 110 D CB -0.343 40.452 40.800 -0.009 0.000 0.973 110 D HN -0.084 nan 8.370 nan 0.000 0.490 111 D N -0.626 119.801 120.400 0.046 0.000 3.017 111 D HA -0.142 4.496 4.640 -0.004 0.000 0.220 111 D C -0.416 175.914 176.300 0.050 0.000 1.141 111 D CA 1.383 55.406 54.000 0.038 0.000 0.848 111 D CB -1.742 39.071 40.800 0.022 0.000 1.102 111 D HN 0.616 nan 8.370 nan 0.000 0.427 112 T N -2.993 111.614 114.554 0.089 0.000 2.932 112 T HA 0.742 5.090 4.350 -0.004 0.000 0.289 112 T C 0.059 174.861 174.700 0.170 0.000 1.039 112 T CA -0.740 61.433 62.100 0.121 0.000 1.024 112 T CB 3.033 71.959 68.868 0.096 0.000 1.090 112 T HN -0.073 nan 8.240 nan 0.000 0.496 113 V N 0.858 120.855 119.914 0.138 0.000 2.789 113 V HA 0.428 4.545 4.120 -0.004 0.000 0.311 113 V C -0.936 175.221 176.094 0.105 0.000 1.073 113 V CA -1.131 61.221 62.300 0.088 0.000 0.921 113 V CB 1.941 33.785 31.823 0.035 0.000 1.009 113 V HN 0.916 nan 8.190 nan 0.000 0.426 114 D N 3.319 123.745 120.400 0.043 0.000 2.383 114 D HA 0.385 5.022 4.640 -0.004 0.000 0.245 114 D C 0.139 176.473 176.300 0.057 0.000 1.263 114 D CA 0.341 54.375 54.000 0.057 0.000 0.936 114 D CB 0.861 41.661 40.800 -0.000 0.000 1.053 114 D HN 0.551 nan 8.370 nan 0.000 0.507 115 V N -0.285 119.688 119.914 0.097 0.000 3.093 115 V HA 0.645 4.762 4.120 -0.004 0.000 0.320 115 V C -0.395 175.836 176.094 0.227 0.000 1.093 115 V CA -1.107 61.264 62.300 0.118 0.000 1.016 115 V CB 1.806 33.678 31.823 0.082 0.000 1.096 115 V HN 0.186 nan 8.190 nan 0.000 0.452 116 F N 1.511 121.491 119.950 0.050 0.000 2.553 116 F HA 0.733 5.258 4.527 -0.003 0.000 0.335 116 F C -0.341 175.502 175.800 0.072 0.000 1.148 116 F CA -0.224 57.820 58.000 0.074 0.000 0.963 116 F CB 1.348 40.410 39.000 0.104 0.000 1.217 116 F HN 0.890 nan 8.300 nan 0.000 0.441 117 T N 3.348 117.740 114.554 -0.270 0.000 2.916 117 T HA 0.465 4.812 4.350 -0.004 0.000 0.298 117 T C -0.224 174.301 174.700 -0.293 0.000 1.031 117 T CA -0.039 61.910 62.100 -0.250 0.000 0.993 117 T CB 1.115 69.942 68.868 -0.068 0.000 1.045 117 T HN 0.741 nan 8.240 nan 0.000 0.454 118 S N 2.694 118.233 115.700 -0.268 0.000 3.614 118 S HA -0.156 4.311 4.470 -0.004 0.000 0.360 118 S C 1.413 175.890 174.600 -0.204 0.000 1.023 118 S CA 1.548 59.644 58.200 -0.174 0.000 1.114 118 S CB -1.757 61.392 63.200 -0.084 0.000 0.907 118 S HN 2.249 nan 8.310 nan 0.000 0.470 119 G N 0.544 109.086 108.800 -0.430 0.000 2.220 119 G HA2 -0.400 3.557 3.960 -0.004 0.000 0.269 119 G HA3 -0.400 3.557 3.960 -0.004 0.000 0.269 119 G C 0.038 175.047 174.900 0.181 0.000 0.977 119 G CA 0.951 45.940 45.100 -0.186 0.000 0.634 119 G HN 1.104 nan 8.290 nan 0.000 0.539 120 R N -0.513 120.063 120.500 0.127 0.000 2.893 120 R HA 0.801 5.139 4.340 -0.004 0.000 0.245 120 R C -0.482 176.122 176.300 0.507 0.000 1.192 120 R CA -0.995 55.309 56.100 0.339 0.000 1.077 120 R CB 1.146 31.549 30.300 0.172 0.000 1.253 120 R HN 0.072 nan 8.270 nan 0.000 0.505 121 K N 1.048 121.660 120.400 0.353 0.000 2.227 121 K HA 0.338 4.655 4.320 -0.004 0.000 0.280 121 K C -0.747 175.972 176.600 0.197 0.000 1.041 121 K CA -0.132 56.333 56.287 0.297 0.000 0.905 121 K CB 1.076 33.673 32.500 0.162 0.000 1.068 121 K HN 0.459 nan 8.250 nan 0.000 0.470 122 M N 2.936 122.644 119.600 0.180 0.000 2.530 122 M HA 0.364 4.842 4.480 -0.004 0.000 0.307 122 M C -0.651 175.717 176.300 0.113 0.000 1.161 122 M CA -0.947 54.427 55.300 0.123 0.000 0.903 122 M CB 2.391 35.048 32.600 0.096 0.000 1.711 122 M HN 0.429 nan 8.290 nan 0.000 0.451 123 R N 2.821 123.380 120.500 0.098 0.000 2.239 123 R HA 0.679 5.016 4.340 -0.004 0.000 0.332 123 R C -2.040 174.306 176.300 0.077 0.000 0.988 123 R CA -0.245 55.920 56.100 0.108 0.000 0.859 123 R CB 0.739 31.101 30.300 0.103 0.000 1.148 123 R HN 0.781 nan 8.270 nan 0.000 0.482 124 L N 3.958 125.230 121.223 0.081 0.000 2.365 124 L HA 0.473 4.811 4.340 -0.004 0.000 0.273 124 L C -0.207 176.694 176.870 0.052 0.000 1.000 124 L CA -0.879 53.996 54.840 0.058 0.000 0.819 124 L CB 2.536 44.630 42.059 0.057 0.000 1.284 124 L HN 0.812 nan 8.230 nan 0.000 0.418 125 T N -0.024 114.552 114.554 0.036 0.000 2.869 125 T HA 0.385 4.733 4.350 -0.004 0.000 0.295 125 T C 0.097 174.814 174.700 0.027 0.000 0.987 125 T CA -0.796 61.322 62.100 0.029 0.000 1.109 125 T CB 0.762 69.642 68.868 0.019 0.000 0.932 125 T HN 0.688 nan 8.240 nan 0.000 0.518 126 C N 1.750 121.065 119.300 0.025 0.000 2.505 126 C HA 0.876 5.333 4.460 -0.004 0.000 0.358 126 C C 0.770 175.770 174.990 0.016 0.000 1.226 126 C CA -1.036 57.994 59.018 0.021 0.000 1.900 126 C CB 0.987 28.740 27.740 0.020 0.000 2.306 126 C HN 1.016 nan 8.230 nan 0.000 0.512 127 S N 1.702 117.411 115.700 0.014 0.000 2.548 127 S HA 0.388 4.855 4.470 -0.004 0.000 0.277 127 S C -1.008 173.597 174.600 0.009 0.000 1.315 127 S CA -0.434 57.773 58.200 0.011 0.000 1.050 127 S CB 0.360 63.566 63.200 0.011 0.000 0.918 127 S HN 0.742 nan 8.310 nan 0.000 0.497 128 P HA -0.261 nan 4.420 nan 0.000 0.224 128 P C 0.904 178.206 177.300 0.004 0.000 1.031 128 P CA 1.904 65.007 63.100 0.005 0.000 1.031 128 P CB -0.281 31.422 31.700 0.005 0.000 0.742 129 N N -1.663 117.040 118.700 0.004 0.000 2.586 129 N HA -0.097 4.641 4.740 -0.004 0.000 0.191 129 N C 0.223 175.734 175.510 0.001 0.000 1.085 129 N CA 0.676 53.727 53.050 0.003 0.000 0.921 129 N CB -0.399 38.090 38.487 0.003 0.000 0.954 129 N HN 0.133 nan 8.380 nan 0.000 0.448 130 I N 0.146 120.718 120.570 0.002 0.000 2.436 130 I HA 0.115 4.283 4.170 -0.004 0.000 0.289 130 I C -0.657 175.459 176.117 -0.002 0.000 1.010 130 I CA -1.741 59.558 61.300 -0.001 0.000 1.098 130 I CB 1.611 39.611 38.000 0.001 0.000 1.266 130 I HN -0.170 nan 8.210 nan 0.000 0.434 131 D N 6.231 126.628 120.400 -0.006 0.000 2.435 131 D HA 0.262 4.899 4.640 -0.004 0.000 0.230 131 D C 1.002 177.298 176.300 -0.007 0.000 1.215 131 D CA 0.050 54.047 54.000 -0.006 0.000 0.947 131 D CB 1.003 41.797 40.800 -0.009 0.000 1.048 131 D HN 0.625 nan 8.370 nan 0.000 0.512 132 A N 3.390 126.209 122.820 -0.002 0.000 2.070 132 A HA -0.038 4.279 4.320 -0.004 0.000 0.220 132 A C 1.893 179.473 177.584 -0.007 0.000 1.159 132 A CA 1.558 53.593 52.037 -0.002 0.000 0.656 132 A CB -0.031 18.973 19.000 0.006 0.000 0.800 132 A HN 0.554 nan 8.150 nan 0.000 0.453 133 A N -0.354 122.462 122.820 -0.007 0.000 2.267 133 A HA 0.240 4.558 4.320 -0.004 0.000 0.213 133 A C 1.996 179.575 177.584 -0.009 0.000 1.192 133 A CA 1.123 53.155 52.037 -0.008 0.000 0.851 133 A CB -0.382 18.616 19.000 -0.004 0.000 0.881 133 A HN 0.860 nan 8.150 nan 0.000 0.494 134 S N -0.470 115.223 115.700 -0.012 0.000 2.575 134 S HA 0.318 4.786 4.470 -0.004 0.000 0.215 134 S C 0.345 174.934 174.600 -0.019 0.000 0.966 134 S CA -0.379 57.812 58.200 -0.015 0.000 0.911 134 S CB -0.582 62.607 63.200 -0.018 0.000 0.780 134 S HN 0.334 nan 8.310 nan 0.000 0.514 135 L N 2.400 123.612 121.223 -0.018 0.000 2.410 135 L HA 0.349 4.686 4.340 -0.004 0.000 0.273 135 L C 0.340 177.204 176.870 -0.011 0.000 1.144 135 L CA 0.003 54.831 54.840 -0.020 0.000 0.863 135 L CB 0.531 42.575 42.059 -0.025 0.000 1.140 135 L HN 0.111 nan 8.230 nan 0.000 0.463 136 K N 4.161 124.569 120.400 0.014 0.000 2.235 136 K HA 0.284 4.602 4.320 -0.004 0.000 0.266 136 K C -0.507 176.108 176.600 0.025 0.000 0.980 136 K CA -0.932 55.386 56.287 0.051 0.000 0.849 136 K CB 1.731 34.314 32.500 0.139 0.000 1.098 136 K HN 0.419 nan 8.250 nan 0.000 0.445 137 K N 0.998 121.374 120.400 -0.039 0.000 2.404 137 K HA -0.111 4.207 4.320 -0.004 0.000 0.271 137 K C 0.557 176.988 176.600 -0.281 0.000 1.130 137 K CA 0.902 57.106 56.287 -0.139 0.000 1.181 137 K CB -0.254 32.197 32.500 -0.081 0.000 0.840 137 K HN 0.961 nan 8.250 nan 0.000 0.483 138 G N 2.587 111.038 108.800 -0.582 0.000 2.638 138 G HA2 -0.249 3.709 3.960 -0.004 0.000 0.269 138 G HA3 -0.249 3.709 3.960 -0.004 0.000 0.269 138 G C -0.577 174.175 174.900 -0.248 0.000 1.141 138 G CA -0.215 44.273 45.100 -1.020 0.000 1.081 138 G HN 0.618 nan 8.290 nan 0.000 0.527 139 Q N 0.251 120.083 119.800 0.054 0.000 2.331 139 Q HA 0.638 4.976 4.340 -0.004 0.000 0.272 139 Q C -0.107 175.979 176.000 0.144 0.000 1.062 139 Q CA -0.608 55.428 55.803 0.388 0.000 0.806 139 Q CB 1.544 30.438 28.738 0.260 0.000 1.312 139 Q HN 0.248 nan 8.270 nan 0.000 0.431 140 T N 2.882 117.519 114.554 0.139 0.000 2.814 140 T HA 0.355 4.702 4.350 -0.004 0.000 0.297 140 T C 0.277 174.888 174.700 -0.148 0.000 0.956 140 T CA -0.336 61.737 62.100 -0.045 0.000 1.123 140 T CB 0.536 69.325 68.868 -0.131 0.000 0.902 140 T HN 0.477 nan 8.240 nan 0.000 0.528 141 V N 1.816 121.647 119.914 -0.138 0.000 3.177 141 V HA 0.808 4.925 4.120 -0.004 0.000 0.319 141 V C -0.206 175.821 176.094 -0.111 0.000 1.125 141 V CA -1.512 60.724 62.300 -0.107 0.000 1.029 141 V CB 1.848 33.652 31.823 -0.031 0.000 1.119 141 V HN 0.833 nan 8.190 nan 0.000 0.452 142 R N 0.682 121.197 120.500 0.025 0.000 2.778 142 R HA 0.887 5.224 4.340 -0.004 0.000 0.277 142 R C -1.888 174.496 176.300 0.141 0.000 0.977 142 R CA -0.655 55.580 56.100 0.224 0.000 0.950 142 R CB 1.664 32.134 30.300 0.284 0.000 1.165 142 R HN 0.799 nan 8.270 nan 0.000 0.474 143 L N 3.099 124.405 121.223 0.138 0.000 2.482 143 L HA 0.408 4.746 4.340 -0.004 0.000 0.263 143 L C -0.424 176.472 176.870 0.045 0.000 0.957 143 L CA -1.052 53.831 54.840 0.072 0.000 0.836 143 L CB 1.605 43.701 42.059 0.062 0.000 1.324 143 L HN 0.778 nan 8.230 nan 0.000 0.406 144 N N 0.728 119.446 118.700 0.029 0.000 2.374 144 N HA 0.148 4.886 4.740 -0.004 0.000 0.284 144 N C 0.671 176.186 175.510 0.008 0.000 1.280 144 N CA -0.282 52.776 53.050 0.013 0.000 0.963 144 N CB 0.554 39.048 38.487 0.011 0.000 1.141 144 N HN 0.792 nan 8.380 nan 0.000 0.565 145 E N -0.192 120.008 120.200 0.001 0.000 2.019 145 E HA -0.148 4.199 4.350 -0.004 0.000 0.208 145 E C 0.196 176.798 176.600 0.003 0.000 1.030 145 E CA 1.827 58.226 56.400 -0.001 0.000 0.856 145 E CB -0.470 29.228 29.700 -0.003 0.000 0.781 145 E HN 0.728 nan 8.360 nan 0.000 0.471 146 A N 0.384 123.207 122.820 0.005 0.000 2.440 146 A HA 0.283 4.600 4.320 -0.004 0.000 0.251 146 A C -0.564 177.028 177.584 0.013 0.000 1.089 146 A CA -0.177 51.865 52.037 0.009 0.000 0.779 146 A CB 0.144 19.149 19.000 0.008 0.000 1.022 146 A HN 0.258 nan 8.150 nan 0.000 0.492 147 L N 2.176 123.409 121.223 0.016 0.000 2.410 147 L HA 0.453 4.791 4.340 -0.004 0.000 0.273 147 L C 0.531 177.416 176.870 0.024 0.000 1.152 147 L CA 0.886 55.739 54.840 0.022 0.000 0.855 147 L CB 0.790 42.864 42.059 0.025 0.000 1.129 147 L HN 0.693 nan 8.230 nan 0.000 0.463 148 T N 1.659 116.229 114.554 0.027 0.000 4.328 148 T HA 0.234 4.581 4.350 -0.004 0.000 0.356 148 T C -0.410 174.307 174.700 0.028 0.000 0.889 148 T CA -0.674 61.441 62.100 0.025 0.000 0.998 148 T CB 0.756 69.636 68.868 0.019 0.000 1.122 148 T HN 0.206 nan 8.240 nan 0.000 0.467 149 V N 3.153 123.085 119.914 0.029 0.000 3.139 149 V HA 0.341 4.458 4.120 -0.004 0.000 0.307 149 V C 1.550 177.661 176.094 0.028 0.000 1.095 149 V CA 0.293 62.611 62.300 0.031 0.000 1.160 149 V CB 1.030 32.868 31.823 0.025 0.000 1.003 149 V HN 0.875 nan 8.190 nan 0.000 0.489 150 V N -1.451 118.483 119.914 0.033 0.000 3.432 150 V HA 0.557 4.674 4.120 -0.004 0.000 0.290 150 V C 0.005 176.114 176.094 0.025 0.000 1.591 150 V CA 0.254 62.571 62.300 0.028 0.000 1.069 150 V CB -0.143 31.698 31.823 0.031 0.000 0.892 150 V HN 0.925 nan 8.190 nan 0.000 0.436 151 E N -0.207 120.006 120.200 0.022 0.000 2.447 151 E HA 0.826 5.174 4.350 -0.004 0.000 0.279 151 E C -1.068 175.521 176.600 -0.018 0.000 1.053 151 E CA -0.186 56.218 56.400 0.007 0.000 0.840 151 E CB 2.355 32.069 29.700 0.024 0.000 1.409 151 E HN 0.503 nan 8.360 nan 0.000 0.461 152 A N -0.104 122.692 122.820 -0.040 0.000 2.387 152 A HA 0.970 5.288 4.320 -0.004 0.000 0.298 152 A C -0.356 177.167 177.584 -0.101 0.000 1.165 152 A CA 0.093 52.088 52.037 -0.070 0.000 0.814 152 A CB 1.764 20.725 19.000 -0.066 0.000 1.357 152 A HN 0.566 nan 8.150 nan 0.000 0.443 153 G N -1.522 107.190 108.800 -0.145 0.000 2.749 153 G HA2 0.546 4.503 3.960 -0.004 0.000 0.300 153 G HA3 0.546 4.503 3.960 -0.004 0.000 0.300 153 G C -0.087 174.670 174.900 -0.237 0.000 1.352 153 G CA 0.312 45.306 45.100 -0.177 0.000 0.789 153 G HN 0.791 nan 8.290 nan 0.000 0.509 154 T N -0.196 114.230 114.554 -0.214 0.000 3.681 154 T HA 0.363 4.711 4.350 -0.004 0.000 0.423 154 T C -0.454 174.076 174.700 -0.282 0.000 1.156 154 T CA 0.600 62.540 62.100 -0.267 0.000 1.072 154 T CB -0.037 68.758 68.868 -0.120 0.000 1.505 154 T HN 0.156 nan 8.240 nan 0.000 0.516 155 F N 0.420 120.373 119.950 0.006 0.000 2.523 155 F HA 0.459 4.984 4.527 -0.003 0.000 0.329 155 F C 0.653 176.399 175.800 -0.089 0.000 1.061 155 F CA -1.720 56.316 58.000 0.059 0.000 0.967 155 F CB 0.715 39.843 39.000 0.214 0.000 1.218 155 F HN 0.432 nan 8.300 nan 0.000 0.480 156 E N 0.087 120.239 120.200 -0.079 0.000 2.437 156 E HA 0.351 4.699 4.350 -0.004 0.000 0.263 156 E C -0.071 176.360 176.600 -0.281 0.000 1.030 156 E CA 0.451 56.620 56.400 -0.385 0.000 0.934 156 E CB 0.713 29.959 29.700 -0.755 0.000 0.943 156 E HN 0.670 nan 8.360 nan 0.000 0.444 157 A N 2.799 125.519 122.820 -0.167 0.000 2.390 157 A HA 0.225 4.543 4.320 -0.004 0.000 0.225 157 A C -0.259 177.284 177.584 -0.068 0.000 1.232 157 A CA -0.058 51.936 52.037 -0.071 0.000 0.964 157 A CB 0.558 19.543 19.000 -0.025 0.000 1.064 157 A HN 0.282 nan 8.150 nan 0.000 0.525 158 V N -3.488 116.367 119.914 -0.099 0.000 2.925 158 V HA 0.966 5.084 4.120 -0.004 0.000 0.311 158 V C 0.236 176.285 176.094 -0.076 0.000 1.104 158 V CA -0.215 62.048 62.300 -0.062 0.000 0.954 158 V CB 0.817 32.614 31.823 -0.044 0.000 1.022 158 V HN 1.338 nan 8.190 nan 0.000 0.427 159 G N 1.379 110.152 108.800 -0.044 0.000 2.347 159 G HA2 0.118 4.076 3.960 -0.004 0.000 0.224 159 G HA3 0.118 4.076 3.960 -0.004 0.000 0.224 159 G C -1.085 173.806 174.900 -0.016 0.000 1.318 159 G CA -0.284 44.796 45.100 -0.034 0.000 1.016 159 G HN 0.958 nan 8.290 nan 0.000 0.469 160 E N 0.468 120.668 120.200 -0.001 0.000 2.290 160 E HA 0.374 4.721 4.350 -0.004 0.000 0.277 160 E C -0.208 176.405 176.600 0.022 0.000 1.035 160 E CA -0.523 55.875 56.400 -0.004 0.000 0.873 160 E CB 0.430 30.128 29.700 -0.003 0.000 1.029 160 E HN 0.244 nan 8.360 nan 0.000 0.419 161 I N 3.429 124.005 120.570 0.009 0.000 2.396 161 I HA 0.139 4.307 4.170 -0.004 0.000 0.292 161 I C 0.128 176.265 176.117 0.033 0.000 0.999 161 I CA -0.090 61.226 61.300 0.026 0.000 1.310 161 I CB 0.989 39.001 38.000 0.020 0.000 1.404 161 I HN 0.422 nan 8.210 nan 0.000 0.496 162 S N 3.020 118.746 115.700 0.043 0.000 2.556 162 S HA 0.680 5.147 4.470 -0.004 0.000 0.271 162 S C -0.350 174.271 174.600 0.035 0.000 1.135 162 S CA -0.969 57.258 58.200 0.045 0.000 0.858 162 S CB 1.752 64.982 63.200 0.050 0.000 1.114 162 S HN 0.615 nan 8.310 nan 0.000 0.468 163 T N 0.677 115.248 114.554 0.030 0.000 2.918 163 T HA 0.688 5.035 4.350 -0.004 0.000 0.283 163 T C -0.126 174.581 174.700 0.012 0.000 1.001 163 T CA -0.927 61.185 62.100 0.020 0.000 1.041 163 T CB 0.707 69.586 68.868 0.018 0.000 1.028 163 T HN 0.938 nan 8.240 nan 0.000 0.511 164 L N 0.043 121.269 121.223 0.006 0.000 2.365 164 L HA 0.605 4.943 4.340 -0.004 0.000 0.273 164 L C 0.517 177.382 176.870 -0.008 0.000 1.000 164 L CA -1.006 53.832 54.840 -0.004 0.000 0.819 164 L CB 1.671 43.725 42.059 -0.008 0.000 1.284 164 L HN 0.754 nan 8.230 nan 0.000 0.418 165 R N 1.335 121.827 120.500 -0.013 0.000 2.173 165 R HA 0.177 4.514 4.340 -0.004 0.000 0.208 165 R C -0.292 175.998 176.300 -0.017 0.000 1.035 165 R CA 1.029 57.121 56.100 -0.014 0.000 1.004 165 R CB 0.581 30.871 30.300 -0.015 0.000 0.917 165 R HN 0.912 nan 8.270 nan 0.000 0.462 166 E N -0.217 119.970 120.200 -0.022 0.000 2.392 166 E HA 0.147 4.494 4.350 -0.004 0.000 0.281 166 E C -1.260 175.323 176.600 -0.029 0.000 1.088 166 E CA -0.833 55.553 56.400 -0.023 0.000 0.850 166 E CB 0.722 30.410 29.700 -0.021 0.000 1.267 166 E HN -0.094 nan 8.360 nan 0.000 0.438 167 I N 0.258 120.813 120.570 -0.026 0.000 2.577 167 I HA 0.383 4.551 4.170 -0.004 0.000 0.300 167 I C 0.083 176.185 176.117 -0.025 0.000 0.990 167 I CA -0.731 60.553 61.300 -0.027 0.000 1.283 167 I CB 0.262 38.248 38.000 -0.024 0.000 1.411 167 I HN 0.418 nan 8.210 nan 0.000 0.515 168 L N 2.690 123.899 121.223 -0.024 0.000 2.400 168 L HA 0.538 4.876 4.340 -0.004 0.000 0.264 168 L C 1.650 178.518 176.870 -0.003 0.000 1.061 168 L CA -0.794 54.032 54.840 -0.022 0.000 0.799 168 L CB 1.318 43.353 42.059 -0.039 0.000 1.240 168 L HN 0.877 nan 8.230 nan 0.000 0.461 169 A N 0.243 123.061 122.820 -0.003 0.000 1.917 169 A HA -0.257 4.061 4.320 -0.004 0.000 0.219 169 A C 1.686 179.290 177.584 0.033 0.000 1.182 169 A CA 2.112 54.154 52.037 0.009 0.000 0.633 169 A CB -0.595 18.407 19.000 0.003 0.000 0.819 169 A HN 0.943 nan 8.150 nan 0.000 0.448 170 D N -1.315 119.112 120.400 0.046 0.000 2.192 170 D HA -0.088 4.549 4.640 -0.004 0.000 0.189 170 D C 1.649 178.053 176.300 0.174 0.000 1.007 170 D CA 2.685 56.751 54.000 0.110 0.000 0.859 170 D CB -0.420 40.450 40.800 0.115 0.000 0.936 170 D HN 0.834 nan 8.370 nan 0.000 0.447 171 G N -2.050 106.812 108.800 0.103 0.000 2.175 171 G HA2 -0.292 3.666 3.960 -0.004 0.000 0.244 171 G HA3 -0.292 3.666 3.960 -0.004 0.000 0.244 171 G C 0.805 175.668 174.900 -0.061 0.000 0.982 171 G CA 0.528 45.639 45.100 0.020 0.000 0.641 171 G HN 0.509 nan 8.290 nan 0.000 0.527 172 H N -0.517 118.579 119.070 0.043 0.000 3.205 172 H HA 0.189 4.743 4.556 -0.004 0.000 0.252 172 H C 1.173 176.538 175.328 0.063 0.000 1.015 172 H CA 0.133 56.233 56.048 0.087 0.000 1.192 172 H CB 0.971 30.852 29.762 0.198 0.000 1.474 172 H HN 0.326 nan 8.280 nan 0.000 0.484 173 R N 0.991 121.552 120.500 0.101 0.000 2.562 173 R HA 0.665 5.002 4.340 -0.004 0.000 0.298 173 R C -0.746 175.506 176.300 -0.079 0.000 0.961 173 R CA -0.555 55.507 56.100 -0.063 0.000 0.881 173 R CB 2.488 32.674 30.300 -0.190 0.000 1.159 173 R HN 0.019 nan 8.270 nan 0.000 0.450 174 A N 2.503 125.257 122.820 -0.109 0.000 2.330 174 A HA 0.501 4.818 4.320 -0.004 0.000 0.329 174 A C -0.966 176.559 177.584 -0.097 0.000 1.135 174 A CA -0.718 51.268 52.037 -0.085 0.000 0.817 174 A CB 1.063 20.025 19.000 -0.064 0.000 1.269 174 A HN 0.607 nan 8.150 nan 0.000 0.469 175 L N 2.770 123.951 121.223 -0.070 0.000 2.315 175 L HA 0.410 4.747 4.340 -0.004 0.000 0.278 175 L C -0.482 176.362 176.870 -0.044 0.000 1.088 175 L CA -0.022 54.781 54.840 -0.062 0.000 0.899 175 L CB 0.349 42.377 42.059 -0.051 0.000 1.277 175 L HN 0.471 nan 8.230 nan 0.000 0.431 176 V N 3.699 123.587 119.914 -0.044 0.000 2.785 176 V HA 0.357 4.475 4.120 -0.004 0.000 0.300 176 V C 0.010 176.097 176.094 -0.011 0.000 1.062 176 V CA -0.739 61.548 62.300 -0.021 0.000 1.029 176 V CB 1.591 33.405 31.823 -0.016 0.000 1.024 176 V HN 0.391 nan 8.190 nan 0.000 0.477 177 V N 3.516 123.432 119.914 0.003 0.000 2.357 177 V HA 0.728 4.845 4.120 -0.004 0.000 0.281 177 V C 0.749 176.866 176.094 0.038 0.000 1.015 177 V CA 0.211 62.518 62.300 0.012 0.000 0.827 177 V CB 0.634 32.458 31.823 0.002 0.000 1.018 177 V HN 1.114 nan 8.190 nan 0.000 0.432 178 G N 5.274 114.111 108.800 0.062 0.000 2.504 178 G HA2 -0.006 3.952 3.960 -0.004 0.000 0.291 178 G HA3 -0.006 3.952 3.960 -0.004 0.000 0.291 178 G C 0.897 175.893 174.900 0.161 0.000 1.345 178 G CA 0.793 45.973 45.100 0.134 0.000 1.090 178 G HN 1.049 nan 8.290 nan 0.000 0.591 179 H N -0.565 118.510 119.070 0.008 0.000 2.267 179 H HA 0.095 4.648 4.556 -0.004 0.000 0.302 179 H C 1.696 177.026 175.328 0.004 0.000 1.056 179 H CA 1.011 57.064 56.048 0.007 0.000 1.269 179 H CB -1.265 28.503 29.762 0.010 0.000 1.385 179 H HN 0.488 nan 8.280 nan 0.000 0.501 180 A N 2.061 124.525 122.820 -0.592 0.000 3.026 180 A HA 0.043 4.361 4.320 -0.004 0.000 0.272 180 A C -0.304 177.169 177.584 -0.184 0.000 1.782 180 A CA 0.234 52.069 52.037 -0.336 0.000 1.451 180 A CB -1.132 17.637 19.000 -0.386 0.000 1.081 180 A HN 0.526 nan 8.150 nan 0.000 0.611 181 D N 0.546 120.890 120.400 -0.093 0.000 2.720 181 D HA -0.170 4.468 4.640 -0.004 0.000 0.229 181 D C 0.239 176.507 176.300 -0.053 0.000 1.198 181 D CA 1.668 55.637 54.000 -0.052 0.000 0.639 181 D CB -0.376 40.397 40.800 -0.046 0.000 1.003 181 D HN 0.895 nan 8.370 nan 0.000 0.411 182 E N 1.028 121.201 120.200 -0.046 0.000 2.171 182 E HA 0.393 4.741 4.350 -0.004 0.000 0.271 182 E C -0.700 175.895 176.600 -0.008 0.000 0.916 182 E CA -0.492 55.890 56.400 -0.031 0.000 0.774 182 E CB 1.381 31.062 29.700 -0.030 0.000 1.128 182 E HN 0.092 nan 8.360 nan 0.000 0.403 183 E N 3.293 123.483 120.200 -0.017 0.000 2.212 183 E HA 0.517 4.865 4.350 -0.004 0.000 0.268 183 E C -0.680 175.903 176.600 -0.029 0.000 0.902 183 E CA -0.688 55.700 56.400 -0.021 0.000 0.779 183 E CB 2.059 31.742 29.700 -0.029 0.000 1.172 183 E HN 0.398 nan 8.360 nan 0.000 0.409 184 R N 0.890 121.368 120.500 -0.038 0.000 2.752 184 R HA 0.593 4.931 4.340 -0.004 0.000 0.271 184 R C -1.580 174.669 176.300 -0.087 0.000 1.026 184 R CA -0.947 55.119 56.100 -0.055 0.000 0.901 184 R CB 1.988 32.267 30.300 -0.034 0.000 1.243 184 R HN 0.229 nan 8.270 nan 0.000 0.463 185 V N 2.381 122.216 119.914 -0.132 0.000 2.447 185 V HA 0.302 4.420 4.120 -0.004 0.000 0.292 185 V C -0.528 175.399 176.094 -0.280 0.000 1.021 185 V CA -0.650 61.535 62.300 -0.192 0.000 0.850 185 V CB 1.821 33.519 31.823 -0.208 0.000 1.005 185 V HN 0.555 nan 8.190 nan 0.000 0.426 186 V N 1.511 121.266 119.914 -0.265 0.000 2.630 186 V HA 0.679 4.797 4.120 -0.004 0.000 0.305 186 V C -0.336 175.507 176.094 -0.418 0.000 1.046 186 V CA -1.158 60.944 62.300 -0.331 0.000 0.934 186 V CB 1.427 33.129 31.823 -0.202 0.000 1.003 186 V HN 0.785 nan 8.190 nan 0.000 0.451 187 W N 2.322 123.273 121.300 -0.581 0.000 2.158 187 W HA 0.532 5.190 4.660 -0.003 0.000 0.339 187 W C -0.071 176.018 176.519 -0.717 0.000 1.294 187 W CA -0.454 56.439 57.345 -0.754 0.000 1.231 187 W CB 0.441 29.051 29.460 -1.417 0.000 1.143 187 W HN 0.486 nan 8.180 nan 0.000 0.571 188 L N 3.353 124.521 121.223 -0.092 0.000 2.275 188 L HA 0.448 4.785 4.340 -0.004 0.000 0.288 188 L C 0.572 177.446 176.870 0.005 0.000 1.046 188 L CA -0.771 54.027 54.840 -0.069 0.000 0.805 188 L CB 0.882 42.923 42.059 -0.030 0.000 1.193 188 L HN 0.531 nan 8.230 nan 0.000 0.426 189 A N 2.141 124.916 122.820 -0.074 0.000 2.524 189 A HA 0.057 4.374 4.320 -0.004 0.000 0.250 189 A C 0.892 178.425 177.584 -0.085 0.000 1.078 189 A CA -0.375 51.551 52.037 -0.184 0.000 0.761 189 A CB 0.000 18.614 19.000 -0.643 0.000 1.012 189 A HN 0.890 nan 8.150 nan 0.000 0.500 190 D N 2.723 123.120 120.400 -0.005 0.000 2.248 190 D HA -0.186 4.451 4.640 -0.004 0.000 0.191 190 D C -0.968 175.355 176.300 0.038 0.000 1.013 190 D CA 2.355 56.377 54.000 0.037 0.000 0.883 190 D CB -1.471 39.373 40.800 0.073 0.000 0.915 190 D HN 0.477 nan 8.370 nan 0.000 0.448 191 P HA -0.056 nan 4.420 nan 0.000 0.240 191 P C 0.416 177.747 177.300 0.051 0.000 1.186 191 P CA 0.799 63.962 63.100 0.106 0.000 0.755 191 P CB 0.000 31.838 31.700 0.230 0.000 0.870 192 L N -3.042 118.186 121.223 0.009 0.000 3.039 192 L HA 0.184 4.522 4.340 -0.004 0.000 0.269 192 L C 1.364 178.222 176.870 -0.019 0.000 1.169 192 L CA 0.559 55.399 54.840 -0.000 0.000 0.986 192 L CB -0.284 41.769 42.059 -0.011 0.000 1.377 192 L HN -0.096 nan 8.230 nan 0.000 0.575 193 I N -2.635 117.913 120.570 -0.036 0.000 4.082 193 I HA 0.526 4.694 4.170 -0.004 0.000 0.337 193 I C 1.224 177.314 176.117 -0.044 0.000 1.352 193 I CA -0.900 60.364 61.300 -0.060 0.000 1.097 193 I CB -0.738 37.186 38.000 -0.126 0.000 1.048 193 I HN -0.069 nan 8.210 nan 0.000 0.393 194 A N 1.944 124.754 122.820 -0.017 0.000 2.630 194 A HA -0.116 4.202 4.320 -0.004 0.000 0.231 194 A C 1.569 179.148 177.584 -0.008 0.000 1.023 194 A CA 0.658 52.694 52.037 -0.002 0.000 0.773 194 A CB 0.087 19.100 19.000 0.021 0.000 0.923 194 A HN 0.501 nan 8.150 nan 0.000 0.497 195 E N 1.318 121.514 120.200 -0.006 0.000 2.007 195 E HA -0.214 4.134 4.350 -0.004 0.000 0.203 195 E C 0.309 176.907 176.600 -0.003 0.000 1.020 195 E CA 2.008 58.404 56.400 -0.007 0.000 0.845 195 E CB -0.361 29.337 29.700 -0.002 0.000 0.779 195 E HN 0.931 nan 8.360 nan 0.000 0.466 196 D N 0.871 121.272 120.400 0.002 0.000 2.619 196 D HA 0.171 4.809 4.640 -0.004 0.000 0.224 196 D C -0.282 176.022 176.300 0.005 0.000 1.133 196 D CA 0.151 54.152 54.000 0.003 0.000 1.017 196 D CB -0.434 40.368 40.800 0.004 0.000 1.077 196 D HN -0.014 nan 8.370 nan 0.000 0.503 197 L N 1.633 122.858 121.223 0.003 0.000 2.276 197 L HA 0.321 4.659 4.340 -0.004 0.000 0.286 197 L C -2.064 174.808 176.870 0.003 0.000 1.024 197 L CA -2.213 52.630 54.840 0.005 0.000 0.826 197 L CB 1.750 43.812 42.059 0.004 0.000 1.211 197 L HN -0.055 nan 8.230 nan 0.000 0.422 198 P HA -0.034 nan 4.420 nan 0.000 0.248 198 P C 0.259 177.561 177.300 0.003 0.000 1.254 198 P CA 0.550 63.653 63.100 0.004 0.000 1.252 198 P CB 0.193 31.897 31.700 0.006 0.000 1.465 199 D N 2.868 123.269 120.400 0.001 0.000 4.495 199 D HA -0.328 4.309 4.640 -0.004 0.000 0.232 199 D C 1.325 177.626 176.300 0.001 0.000 0.952 199 D CA 2.962 56.962 54.000 0.000 0.000 2.071 199 D CB -1.244 39.557 40.800 0.001 0.000 1.145 199 D HN 0.471 nan 8.370 nan 0.000 0.411 200 G N -1.147 107.654 108.800 0.002 0.000 3.435 200 G HA2 0.014 3.972 3.960 -0.004 0.000 0.197 200 G HA3 0.014 3.972 3.960 -0.004 0.000 0.197 200 G C 0.262 175.164 174.900 0.003 0.000 1.497 200 G CA 0.394 45.496 45.100 0.003 0.000 1.043 200 G HN 1.157 nan 8.290 nan 0.000 0.466 201 L N 0.940 122.165 121.223 0.003 0.000 0.585 201 L HA -0.102 4.235 4.340 -0.004 0.000 0.356 201 L C -1.169 175.703 176.870 0.003 0.000 0.973 201 L CA 0.156 54.997 54.840 0.003 0.000 1.223 201 L CB -1.089 40.972 42.059 0.003 0.000 0.012 201 L HN 0.565 nan 8.230 nan 0.000 0.091 202 P HA 0.095 nan 4.420 nan 0.000 0.291 202 P C -0.801 176.501 177.300 0.003 0.000 1.287 202 P CA 0.088 63.189 63.100 0.002 0.000 0.767 202 P CB 0.305 32.006 31.700 0.002 0.000 1.290 203 E N -1.337 118.865 120.200 0.003 0.000 3.786 203 E HA 0.440 4.787 4.350 -0.004 0.000 0.215 203 E C -0.223 176.379 176.600 0.004 0.000 1.188 203 E CA -0.230 56.172 56.400 0.004 0.000 1.248 203 E CB 0.253 29.956 29.700 0.004 0.000 1.260 203 E HN 0.408 nan 8.360 nan 0.000 0.426 204 A N 1.090 123.912 122.820 0.003 0.000 2.551 204 A HA 0.247 4.565 4.320 -0.004 0.000 0.252 204 A C 0.888 178.474 177.584 0.003 0.000 1.199 204 A CA -0.229 51.810 52.037 0.003 0.000 0.972 204 A CB 0.404 19.406 19.000 0.003 0.000 1.153 204 A HN 0.414 nan 8.150 nan 0.000 0.559 205 L N 0.620 121.845 121.223 0.004 0.000 2.851 205 L HA 0.161 4.499 4.340 -0.004 0.000 0.237 205 L C 0.492 177.364 176.870 0.004 0.000 1.257 205 L CA -0.294 54.548 54.840 0.004 0.000 1.061 205 L CB -0.519 41.542 42.059 0.004 0.000 1.372 205 L HN 0.493 nan 8.230 nan 0.000 0.493 206 N N 0.501 119.203 118.700 0.005 0.000 1.424 206 N HA -0.303 4.434 4.740 -0.004 0.000 0.101 206 N C -0.015 175.499 175.510 0.006 0.000 0.812 206 N CA 1.259 54.312 53.050 0.005 0.000 0.837 206 N CB -0.245 38.245 38.487 0.005 0.000 0.857 206 N HN 0.180 nan 8.380 nan 0.000 0.705 207 D N 0.631 121.035 120.400 0.007 0.000 2.338 207 D HA 0.150 4.788 4.640 -0.004 0.000 0.255 207 D C 0.609 176.914 176.300 0.008 0.000 1.237 207 D CA 0.101 54.106 54.000 0.008 0.000 0.883 207 D CB 0.308 41.113 40.800 0.008 0.000 1.087 207 D HN 0.341 nan 8.370 nan 0.000 0.485 208 D N 1.191 121.596 120.400 0.009 0.000 2.269 208 D HA -0.115 4.523 4.640 -0.004 0.000 0.220 208 D C 1.524 177.831 176.300 0.011 0.000 0.962 208 D CA 2.178 56.183 54.000 0.009 0.000 0.884 208 D CB 0.291 41.096 40.800 0.009 0.000 1.023 208 D HN 0.617 nan 8.370 nan 0.000 0.484 209 T N -2.173 112.389 114.554 0.013 0.000 10.235 209 T HA -0.354 3.994 4.350 -0.004 0.000 0.395 209 T C 0.684 175.394 174.700 0.017 0.000 1.613 209 T CA 1.341 63.450 62.100 0.016 0.000 2.565 209 T CB -1.770 67.108 68.868 0.016 0.000 2.818 209 T HN 0.331 nan 8.240 nan 0.000 1.101 210 R N 2.585 123.095 120.500 0.015 0.000 2.697 210 R HA 0.277 4.614 4.340 -0.004 0.000 0.265 210 R C -2.207 174.104 176.300 0.018 0.000 1.009 210 R CA -0.689 55.420 56.100 0.016 0.000 1.099 210 R CB -0.071 30.237 30.300 0.013 0.000 0.965 210 R HN 0.335 nan 8.270 nan 0.000 0.428 211 P HA -0.063 nan 4.420 nan 0.000 0.257 211 P C -0.779 176.532 177.300 0.019 0.000 1.189 211 P CA 0.645 63.760 63.100 0.024 0.000 0.780 211 P CB 0.304 32.020 31.700 0.027 0.000 0.772 212 R N 2.203 122.713 120.500 0.017 0.000 3.006 212 R HA 0.604 4.941 4.340 -0.004 0.000 0.235 212 R C -0.367 175.939 176.300 0.010 0.000 1.362 212 R CA -1.153 54.954 56.100 0.012 0.000 1.067 212 R CB 1.197 31.503 30.300 0.010 0.000 1.396 212 R HN 0.083 nan 8.270 nan 0.000 0.504 213 K N 0.422 120.825 120.400 0.005 0.000 2.118 213 K HA 0.208 4.526 4.320 -0.004 0.000 0.264 213 K C -0.657 175.943 176.600 -0.001 0.000 1.000 213 K CA -0.799 55.488 56.287 -0.000 0.000 0.929 213 K CB 0.824 33.322 32.500 -0.005 0.000 1.021 213 K HN 0.342 nan 8.250 nan 0.000 0.463 214 L N 3.763 124.983 121.223 -0.005 0.000 2.410 214 L HA 0.185 4.523 4.340 -0.004 0.000 0.273 214 L C 0.070 176.937 176.870 -0.004 0.000 1.152 214 L CA 0.740 55.578 54.840 -0.004 0.000 0.855 214 L CB 0.444 42.497 42.059 -0.009 0.000 1.129 214 L HN 0.581 nan 8.230 nan 0.000 0.463 215 R N 5.034 125.534 120.500 -0.001 0.000 2.604 215 R HA 0.419 4.757 4.340 -0.004 0.000 0.287 215 R C -2.254 174.045 176.300 -0.002 0.000 0.970 215 R CA -1.893 54.206 56.100 -0.002 0.000 0.946 215 R CB 1.299 31.599 30.300 0.001 0.000 1.127 215 R HN 0.379 nan 8.270 nan 0.000 0.473 216 P HA 0.095 nan 4.420 nan 0.000 0.264 216 P C -0.005 177.295 177.300 -0.001 0.000 1.537 216 P CA 0.493 63.590 63.100 -0.004 0.000 1.189 216 P CB 0.401 32.097 31.700 -0.006 0.000 1.687 217 G N 2.255 111.056 108.800 0.001 0.000 4.359 217 G HA2 -0.069 3.888 3.960 -0.004 0.000 0.184 217 G HA3 -0.069 3.888 3.960 -0.004 0.000 0.184 217 G C -0.533 174.372 174.900 0.008 0.000 1.095 217 G CA -0.494 44.609 45.100 0.004 0.000 0.970 217 G HN 0.354 nan 8.290 nan 0.000 0.317 218 D N 1.787 122.192 120.400 0.009 0.000 2.370 218 D HA 0.430 5.068 4.640 -0.004 0.000 0.235 218 D C 0.284 176.594 176.300 0.017 0.000 1.228 218 D CA 0.624 54.632 54.000 0.013 0.000 0.884 218 D CB 0.587 41.396 40.800 0.015 0.000 1.201 218 D HN 0.214 nan 8.370 nan 0.000 0.456 219 S N 0.101 115.814 115.700 0.022 0.000 2.462 219 S HA 0.540 5.007 4.470 -0.004 0.000 0.294 219 S C -0.416 174.205 174.600 0.035 0.000 1.144 219 S CA -0.839 57.377 58.200 0.027 0.000 1.088 219 S CB 0.546 63.762 63.200 0.026 0.000 1.009 219 S HN 0.192 nan 8.310 nan 0.000 0.484 220 L N 2.710 123.957 121.223 0.041 0.000 2.334 220 L HA 0.554 4.891 4.340 -0.004 0.000 0.273 220 L C -0.550 176.367 176.870 0.079 0.000 1.013 220 L CA -0.732 54.143 54.840 0.058 0.000 0.816 220 L CB 1.131 43.221 42.059 0.053 0.000 1.278 220 L HN 0.510 nan 8.230 nan 0.000 0.431 221 L N 4.247 125.536 121.223 0.111 0.000 2.278 221 L HA 0.690 5.028 4.340 -0.004 0.000 0.287 221 L C -0.332 176.691 176.870 0.254 0.000 1.072 221 L CA -0.103 54.818 54.840 0.134 0.000 0.819 221 L CB 0.871 43.000 42.059 0.116 0.000 1.176 221 L HN 0.461 nan 8.230 nan 0.000 0.435 222 V N 1.852 121.902 119.914 0.226 0.000 3.102 222 V HA 0.717 4.835 4.120 -0.004 0.000 0.312 222 V C -1.170 175.119 176.094 0.326 0.000 1.135 222 V CA -0.757 61.742 62.300 0.331 0.000 1.022 222 V CB 2.126 34.052 31.823 0.173 0.000 1.056 222 V HN 0.739 nan 8.190 nan 0.000 0.436 223 D N 1.456 122.134 120.400 0.464 0.000 2.432 223 D HA 0.338 4.975 4.640 -0.004 0.000 0.265 223 D C 1.336 177.794 176.300 0.263 0.000 1.160 223 D CA 0.415 54.628 54.000 0.355 0.000 0.911 223 D CB 1.248 42.327 40.800 0.464 0.000 1.052 223 D HN 0.949 nan 8.370 nan 0.000 0.508 224 T N 0.477 115.131 114.554 0.166 0.000 2.760 224 T HA -0.220 4.128 4.350 -0.004 0.000 0.269 224 T C 1.699 176.475 174.700 0.126 0.000 1.047 224 T CA 0.790 62.956 62.100 0.110 0.000 1.139 224 T CB 0.019 68.935 68.868 0.080 0.000 0.855 224 T HN 0.071 nan 8.240 nan 0.000 0.471 225 K N 1.339 121.856 120.400 0.196 0.000 2.148 225 K HA 0.289 4.607 4.320 -0.004 0.000 0.204 225 K C 2.429 179.244 176.600 0.359 0.000 1.050 225 K CA 1.254 57.707 56.287 0.277 0.000 0.942 225 K CB -0.787 31.896 32.500 0.304 0.000 0.724 225 K HN 0.586 nan 8.250 nan 0.000 0.446 226 A N -0.823 122.221 122.820 0.372 0.000 1.972 226 A HA 0.368 4.686 4.320 -0.004 0.000 0.219 226 A C 1.347 178.967 177.584 0.060 0.000 1.467 226 A CA 1.368 53.547 52.037 0.238 0.000 0.631 226 A CB -0.206 19.142 19.000 0.579 0.000 1.143 226 A HN 0.299 nan 8.150 nan 0.000 0.502 227 G N -2.777 106.167 108.800 0.240 0.000 4.207 227 G HA2 0.202 4.160 3.960 -0.004 0.000 0.222 227 G HA3 0.202 4.160 3.960 -0.004 0.000 0.222 227 G C -0.581 174.289 174.900 -0.050 0.000 0.850 227 G CA -0.450 44.674 45.100 0.039 0.000 1.149 227 G HN 0.261 nan 8.290 nan 0.000 0.751 228 Y N 0.901 121.221 120.300 0.032 0.000 2.420 228 Y HA 0.707 5.255 4.550 -0.003 0.000 0.334 228 Y C 0.802 176.570 175.900 -0.219 0.000 1.094 228 Y CA 0.009 57.967 58.100 -0.236 0.000 1.126 228 Y CB 1.974 39.963 38.460 -0.784 0.000 1.217 228 Y HN 0.298 nan 8.280 nan 0.000 0.462 229 A N 1.439 124.123 122.820 -0.225 0.000 2.246 229 A HA 0.668 4.985 4.320 -0.004 0.000 0.291 229 A C -0.727 176.624 177.584 -0.389 0.000 1.103 229 A CA 0.069 52.038 52.037 -0.113 0.000 0.844 229 A CB 0.332 19.285 19.000 -0.078 0.000 1.136 229 A HN 0.829 nan 8.150 nan 0.000 0.500 230 F N -1.626 118.308 119.950 -0.026 0.000 2.764 230 F HA 0.216 4.741 4.527 -0.004 0.000 0.393 230 F C 0.249 176.016 175.800 -0.056 0.000 0.854 230 F CA 0.793 58.721 58.000 -0.120 0.000 1.003 230 F CB 0.586 39.552 39.000 -0.057 0.000 1.085 230 F HN 0.789 nan 8.300 nan 0.000 0.592 231 E N -0.036 120.271 120.200 0.177 0.000 2.389 231 E HA 0.321 4.668 4.350 -0.004 0.000 0.281 231 E C -1.406 175.251 176.600 0.094 0.000 1.111 231 E CA -0.918 55.563 56.400 0.134 0.000 0.869 231 E CB 1.455 31.252 29.700 0.162 0.000 1.259 231 E HN 0.030 nan 8.360 nan 0.000 0.434 232 R N 1.450 121.994 120.500 0.073 0.000 2.528 232 R HA 0.548 4.885 4.340 -0.004 0.000 0.271 232 R C -0.504 175.827 176.300 0.051 0.000 1.056 232 R CA -0.473 55.658 56.100 0.053 0.000 1.117 232 R CB 0.770 31.096 30.300 0.042 0.000 1.085 232 R HN 0.467 nan 8.270 nan 0.000 0.530 233 I N 3.484 124.078 120.570 0.040 0.000 2.607 233 I HA 0.250 4.418 4.170 -0.004 0.000 0.290 233 I C -2.246 173.887 176.117 0.027 0.000 1.129 233 I CA -2.387 58.934 61.300 0.035 0.000 1.042 233 I CB 2.013 40.033 38.000 0.034 0.000 1.242 233 I HN 0.582 nan 8.210 nan 0.000 0.421 234 P HA 0.198 nan 4.420 nan 0.000 0.256 234 P C -0.337 176.974 177.300 0.017 0.000 1.688 234 P CA -0.274 62.838 63.100 0.019 0.000 1.162 234 P CB 0.493 32.204 31.700 0.018 0.000 1.870 235 L N 4.216 125.449 121.223 0.017 0.000 2.418 235 L HA 0.235 4.573 4.340 -0.004 0.000 0.265 235 L C 0.329 177.207 176.870 0.013 0.000 1.143 235 L CA -0.193 54.656 54.840 0.015 0.000 0.809 235 L CB 1.344 43.413 42.059 0.016 0.000 1.124 235 L HN 0.190 nan 8.230 nan 0.000 0.456 236 V N 1.987 121.908 119.914 0.012 0.000 2.383 236 V HA 0.538 4.656 4.120 -0.004 0.000 0.264 236 V C -1.909 174.191 176.094 0.009 0.000 1.001 236 V CA -0.976 61.331 62.300 0.010 0.000 0.828 236 V CB -0.378 31.450 31.823 0.009 0.000 1.069 236 V HN 0.829 nan 8.190 nan 0.000 0.451 237 P HA 0.000 nan 4.420 nan 0.000 0.216 237 P CA 0.000 63.106 63.100 0.009 0.000 0.800 237 P CB 0.000 31.706 31.700 0.011 0.000 0.726