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 1ki2_1_A DATA FIRST_RESID 46 DATA SEQUENCE MPTLLRVYID GPHGMGKTTT TQLLVALXXX XDIVYVPEPM TYWRVLGASE DATA SEQUENCE TIANIYTTQH RLDQGEISAG DAAVVMTSAQ ITMGMPYAVT DAVLAPHIGG DATA SEQUENCE EAGSSHAPPP ALTLIFDRHP IAALLCYPAA RYLMGSMTPQ AVLAFVALIP DATA SEQUENCE PTLPGTNIVL GALPEDRHID RLAKRQRPGE RLDLAMLAAI RRVYGLLANT DATA SEQUENCE VRYLQCGGSW REDWGQLXXX XXXXXXXXXX XXXXPRPHIG DTLFTLFRAP DATA SEQUENCE ELLAPNGDLY NVFAWALDVL AKRLRSMHVF ILDYDQSPAG CRDALLQLTS DATA SEQUENCE GMVQTHVTTP GSIPTICDLA RTFAREMGE 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 46 M HA 0.000 nan 4.480 nan 0.000 0.227 46 M C 0.000 176.320 176.300 0.034 0.000 1.140 46 M CA 0.000 55.242 55.300 -0.096 0.000 0.988 46 M CB 0.000 32.475 32.600 -0.207 0.000 1.302 47 P HA 0.554 nan 4.420 nan 0.000 0.270 47 P C 0.144 177.542 177.300 0.163 0.000 1.223 47 P CA 0.240 63.394 63.100 0.090 0.000 0.785 47 P CB 0.649 32.377 31.700 0.046 0.000 0.923 48 T N -0.498 114.125 114.554 0.116 0.000 2.855 48 T HA 0.671 5.021 4.350 0.000 0.000 0.281 48 T C -0.626 174.095 174.700 0.034 0.000 1.007 48 T CA -0.834 61.307 62.100 0.069 0.000 1.009 48 T CB 1.001 69.871 68.868 0.003 0.000 0.983 48 T HN 0.287 nan 8.240 nan 0.000 0.455 49 L N 2.538 123.779 121.223 0.030 0.000 2.333 49 L HA 0.774 5.115 4.340 0.000 0.000 0.269 49 L C -1.449 175.435 176.870 0.023 0.000 1.010 49 L CA -1.157 53.702 54.840 0.031 0.000 0.818 49 L CB 1.881 43.977 42.059 0.062 0.000 1.306 49 L HN 0.756 nan 8.230 nan 0.000 0.430 50 L N 4.895 126.127 121.223 0.014 0.000 2.406 50 L HA 0.559 4.899 4.340 0.000 0.000 0.270 50 L C -1.116 175.769 176.870 0.025 0.000 0.982 50 L CA -0.395 54.454 54.840 0.015 0.000 0.843 50 L CB 1.419 43.467 42.059 -0.018 0.000 1.225 50 L HN 0.816 nan 8.230 nan 0.000 0.412 51 R N 3.502 124.058 120.500 0.094 0.000 2.346 51 R HA 0.709 5.049 4.340 0.000 0.000 0.311 51 R C -1.097 175.289 176.300 0.142 0.000 0.983 51 R CA -0.585 55.592 56.100 0.128 0.000 0.880 51 R CB 2.314 32.811 30.300 0.329 0.000 1.100 51 R HN 0.414 nan 8.270 nan 0.000 0.453 52 V N 4.258 124.197 119.914 0.042 0.000 2.483 52 V HA 0.289 4.409 4.120 0.000 0.000 0.297 52 V C -1.239 174.917 176.094 0.103 0.000 1.027 52 V CA -0.903 61.464 62.300 0.111 0.000 0.855 52 V CB 1.461 33.305 31.823 0.036 0.000 0.995 52 V HN 0.638 nan 8.190 nan 0.000 0.424 53 Y N 4.640 125.087 120.300 0.245 0.000 2.417 53 Y HA 0.512 5.062 4.550 0.000 0.000 0.336 53 Y C 0.257 176.274 175.900 0.195 0.000 0.961 53 Y CA -1.006 57.246 58.100 0.254 0.000 1.215 53 Y CB 1.114 39.700 38.460 0.211 0.000 1.120 53 Y HN 0.393 nan 8.280 nan 0.000 0.499 54 I N 4.263 125.006 120.570 0.288 0.000 2.379 54 I HA 0.167 4.337 4.170 0.000 0.000 0.290 54 I C 0.204 176.463 176.117 0.237 0.000 1.063 54 I CA -0.079 61.367 61.300 0.244 0.000 1.351 54 I CB 0.242 38.380 38.000 0.230 0.000 1.410 54 I HN 0.664 nan 8.210 nan 0.000 0.505 55 D N 3.428 123.950 120.400 0.203 0.000 2.610 55 D HA 0.745 5.385 4.640 0.000 0.000 0.271 55 D C -0.370 175.920 176.300 -0.015 0.000 1.174 55 D CA 0.017 54.107 54.000 0.149 0.000 0.949 55 D CB 3.226 44.159 40.800 0.221 0.000 1.430 55 D HN 0.682 nan 8.370 nan 0.000 0.467 56 G N 0.459 109.083 108.800 -0.293 0.000 2.359 56 G HA2 0.125 4.085 3.960 0.000 0.000 0.303 56 G HA3 0.125 4.085 3.960 0.000 0.000 0.303 56 G C -3.133 171.344 174.900 -0.704 0.000 1.293 56 G CA -0.912 43.656 45.100 -0.886 0.000 0.964 56 G HN 0.356 nan 8.290 nan 0.000 0.531 57 P HA 0.329 nan 4.420 nan 0.000 0.272 57 P C -0.051 177.390 177.300 0.235 0.000 1.230 57 P CA -0.174 62.975 63.100 0.081 0.000 0.788 57 P CB 0.093 31.945 31.700 0.254 0.000 0.949 58 H N -1.118 118.090 119.070 0.229 0.000 2.607 58 H HA 0.490 5.046 4.556 0.000 0.000 0.367 58 H C 0.954 176.413 175.328 0.218 0.000 1.181 58 H CA -0.768 55.392 56.048 0.186 0.000 1.402 58 H CB -0.018 29.887 29.762 0.239 0.000 1.474 58 H HN 0.739 nan 8.280 nan 0.000 0.596 59 G N 1.754 110.601 108.800 0.079 0.000 2.132 59 G HA2 -0.256 3.704 3.960 0.000 0.000 0.228 59 G HA3 -0.256 3.704 3.960 0.000 0.000 0.228 59 G C 0.373 175.152 174.900 -0.202 0.000 1.000 59 G CA 0.349 45.448 45.100 -0.001 0.000 0.693 59 G HN 0.648 nan 8.290 nan 0.000 0.515 60 M N -0.076 119.284 119.600 -0.401 0.000 2.313 60 M HA 0.370 4.850 4.480 0.000 0.000 0.273 60 M C 1.680 177.656 176.300 -0.540 0.000 1.049 60 M CA 0.694 55.623 55.300 -0.618 0.000 1.004 60 M CB 0.834 32.874 32.600 -0.933 0.000 1.461 60 M HN 1.192 nan 8.290 nan 0.000 0.514 61 G N 1.758 110.374 108.800 -0.305 0.000 2.160 61 G HA2 -0.275 3.685 3.960 0.000 0.000 0.244 61 G HA3 -0.275 3.685 3.960 0.000 0.000 0.244 61 G C 0.665 175.499 174.900 -0.110 0.000 1.022 61 G CA 0.600 45.609 45.100 -0.153 0.000 0.741 61 G HN 0.459 nan 8.290 nan 0.000 0.508 62 K N -0.101 120.175 120.400 -0.205 0.000 2.026 62 K HA -0.082 4.238 4.320 0.000 0.000 0.208 62 K C 2.924 179.586 176.600 0.103 0.000 1.048 62 K CA 2.187 58.490 56.287 0.027 0.000 0.929 62 K CB -0.464 32.057 32.500 0.035 0.000 0.713 62 K HN 0.628 nan 8.250 nan 0.000 0.439 63 T N -0.577 114.025 114.554 0.079 0.000 2.614 63 T HA -0.172 4.178 4.350 0.000 0.000 0.263 63 T C 2.087 176.805 174.700 0.030 0.000 1.055 63 T CA 1.983 64.139 62.100 0.093 0.000 1.162 63 T CB -1.183 67.754 68.868 0.115 0.000 0.863 63 T HN 0.107 nan 8.240 nan 0.000 0.414 64 T N 2.190 116.761 114.554 0.028 0.000 2.760 64 T HA -0.171 4.179 4.350 0.000 0.000 0.269 64 T C 2.335 177.038 174.700 0.005 0.000 1.047 64 T CA 2.114 64.221 62.100 0.012 0.000 1.139 64 T CB -1.029 67.849 68.868 0.016 0.000 0.855 64 T HN 0.861 nan 8.240 nan 0.000 0.471 65 T N -0.574 114.003 114.554 0.038 0.000 2.901 65 T HA -0.047 4.303 4.350 0.000 0.000 0.252 65 T C 2.147 176.827 174.700 -0.033 0.000 1.035 65 T CA 1.495 63.614 62.100 0.033 0.000 1.142 65 T CB -0.943 67.994 68.868 0.114 0.000 0.869 65 T HN 0.289 nan 8.240 nan 0.000 0.442 66 T N 1.547 116.075 114.554 -0.043 0.000 2.699 66 T HA -0.209 4.141 4.350 0.000 0.000 0.268 66 T C 2.137 176.603 174.700 -0.390 0.000 1.036 66 T CA 2.062 64.058 62.100 -0.174 0.000 1.147 66 T CB -0.553 68.247 68.868 -0.113 0.000 0.862 66 T HN 0.622 nan 8.240 nan 0.000 0.446 67 Q N 0.076 119.659 119.800 -0.362 0.000 2.050 67 Q HA 0.035 4.375 4.340 0.000 0.000 0.202 67 Q C 2.449 178.328 176.000 -0.200 0.000 0.980 67 Q CA 1.275 56.870 55.803 -0.347 0.000 0.840 67 Q CB -0.375 28.252 28.738 -0.185 0.000 0.898 67 Q HN 0.445 nan 8.270 nan 0.000 0.424 68 L N 0.815 121.962 121.223 -0.126 0.000 2.263 68 L HA -0.186 4.154 4.340 0.000 0.000 0.216 68 L C 2.032 178.850 176.870 -0.086 0.000 1.111 68 L CA 0.355 55.146 54.840 -0.082 0.000 0.773 68 L CB -0.054 41.974 42.059 -0.051 0.000 0.906 68 L HN 0.311 nan 8.230 nan 0.000 0.439 69 L N -1.236 119.918 121.223 -0.116 0.000 2.095 69 L HA -0.054 4.286 4.340 0.000 0.000 0.204 69 L C 2.033 178.842 176.870 -0.101 0.000 1.080 69 L CA 1.631 56.411 54.840 -0.099 0.000 0.759 69 L CB -0.521 41.476 42.059 -0.104 0.000 0.914 69 L HN 0.045 nan 8.230 nan 0.000 0.439 70 V N -0.768 119.059 119.914 -0.146 0.000 2.561 70 V HA 0.608 4.728 4.120 0.000 0.000 0.206 70 V C 0.719 176.763 176.094 -0.083 0.000 1.143 70 V CA 0.122 62.357 62.300 -0.109 0.000 1.198 70 V CB -1.327 30.419 31.823 -0.129 0.000 0.784 70 V HN 0.353 nan 8.190 nan 0.000 0.494 71 A N -0.833 121.934 122.820 -0.089 0.000 2.540 71 A HA 0.940 5.260 4.320 0.000 0.000 0.297 71 A C -0.889 176.662 177.584 -0.056 0.000 1.056 71 A CA 0.260 52.264 52.037 -0.054 0.000 0.700 71 A CB 1.120 20.105 19.000 -0.025 0.000 1.280 71 A HN 2.085 nan 8.150 nan 0.000 0.398 78 I N 1.947 122.495 120.570 -0.036 0.000 2.534 78 I HA 0.493 4.663 4.170 0.000 0.000 0.288 78 I C -0.807 175.287 176.117 -0.039 0.000 1.077 78 I CA -1.072 60.202 61.300 -0.044 0.000 1.051 78 I CB 2.626 40.603 38.000 -0.039 0.000 1.234 78 I HN -0.184 nan 8.210 nan 0.000 0.425 79 V N 5.289 125.165 119.914 -0.064 0.000 2.960 79 V HA 0.459 4.579 4.120 0.000 0.000 0.315 79 V C -1.357 174.707 176.094 -0.049 0.000 1.087 79 V CA -0.951 61.313 62.300 -0.060 0.000 0.982 79 V CB 2.422 34.175 31.823 -0.117 0.000 1.039 79 V HN 0.581 nan 8.190 nan 0.000 0.437 80 Y N 1.734 121.936 120.300 -0.163 0.000 2.346 80 Y HA 0.688 5.238 4.550 0.000 0.000 0.332 80 Y C -0.862 174.936 175.900 -0.170 0.000 0.985 80 Y CA -0.990 57.006 58.100 -0.173 0.000 1.112 80 Y CB 1.858 40.262 38.460 -0.092 0.000 1.170 80 Y HN 0.373 nan 8.280 nan 0.000 0.447 81 V N 9.493 128.907 119.914 -0.834 0.000 2.348 81 V HA 0.368 4.488 4.120 0.000 0.000 0.270 81 V C -2.012 173.538 176.094 -0.907 0.000 1.037 81 V CA -1.641 60.202 62.300 -0.761 0.000 0.872 81 V CB 0.537 31.927 31.823 -0.722 0.000 1.002 81 V HN 0.670 nan 8.190 nan 0.000 0.464 82 P HA 0.153 nan 4.420 nan 0.000 0.274 82 P C -0.203 177.124 177.300 0.045 0.000 1.256 82 P CA -0.515 62.407 63.100 -0.297 0.000 0.795 82 P CB 1.109 32.804 31.700 -0.008 0.000 1.038 83 E N 1.483 121.738 120.200 0.092 0.000 2.366 83 E HA 0.043 4.393 4.350 0.000 0.000 0.266 83 E C -1.433 175.072 176.600 -0.159 0.000 1.015 83 E CA -1.775 54.664 56.400 0.066 0.000 0.906 83 E CB 0.183 29.962 29.700 0.131 0.000 0.979 83 E HN 0.265 nan 8.360 nan 0.000 0.443 84 P HA -0.074 nan 4.420 nan 0.000 0.249 84 P C 0.490 177.186 177.300 -1.007 0.000 1.686 84 P CA 0.117 62.791 63.100 -0.709 0.000 0.873 84 P CB 0.015 31.287 31.700 -0.714 0.000 1.828 85 M N 1.313 120.542 119.600 -0.618 0.000 2.082 85 M HA -0.154 4.326 4.480 0.000 0.000 0.258 85 M C 1.671 177.880 176.300 -0.151 0.000 1.069 85 M CA 2.222 57.352 55.300 -0.283 0.000 1.102 85 M CB -1.524 31.053 32.600 -0.039 0.000 1.336 85 M HN -0.086 nan 8.290 nan 0.000 0.404 86 T N -0.779 113.677 114.554 -0.164 0.000 2.849 86 T HA -0.191 4.160 4.350 0.000 0.000 0.270 86 T C 1.448 176.088 174.700 -0.100 0.000 1.066 86 T CA 1.634 63.671 62.100 -0.105 0.000 1.130 86 T CB -0.557 68.244 68.868 -0.112 0.000 0.864 86 T HN 0.566 nan 8.240 nan 0.000 0.481 87 Y N 0.018 120.150 120.300 -0.280 0.000 2.243 87 Y HA -0.050 4.500 4.550 0.000 0.000 0.293 87 Y C 1.935 177.838 175.900 0.005 0.000 1.124 87 Y CA 0.946 58.926 58.100 -0.200 0.000 1.159 87 Y CB -0.115 38.153 38.460 -0.319 0.000 1.008 87 Y HN 0.187 nan 8.280 nan 0.000 0.527 88 W N 0.658 121.987 121.300 0.049 0.000 2.388 88 W HA -0.061 4.599 4.660 0.000 0.000 0.294 88 W C 2.228 178.714 176.519 -0.054 0.000 1.212 88 W CA 0.976 58.322 57.345 0.002 0.000 1.271 88 W CB -0.866 28.615 29.460 0.035 0.000 1.126 88 W HN 0.088 nan 8.180 nan 0.000 0.535 89 R N -0.797 119.807 120.500 0.173 0.000 2.173 89 R HA 0.057 4.397 4.340 0.000 0.000 0.208 89 R C 1.497 177.795 176.300 -0.004 0.000 1.035 89 R CA 1.113 57.260 56.100 0.078 0.000 1.004 89 R CB -0.040 30.302 30.300 0.070 0.000 0.917 89 R HN 0.130 nan 8.270 nan 0.000 0.462 90 V N -0.679 119.196 119.914 -0.065 0.000 3.155 90 V HA 0.005 4.125 4.120 0.000 0.000 0.225 90 V C 1.781 177.766 176.094 -0.182 0.000 1.462 90 V CA 0.064 62.304 62.300 -0.100 0.000 1.270 90 V CB 0.173 31.955 31.823 -0.069 0.000 1.112 90 V HN 0.032 nan 8.190 nan 0.000 0.479 91 L N 0.979 122.034 121.223 -0.279 0.000 2.044 91 L HA 0.071 4.411 4.340 0.000 0.000 0.205 91 L C 2.484 178.962 176.870 -0.654 0.000 1.075 91 L CA 2.155 56.770 54.840 -0.375 0.000 0.747 91 L CB -0.820 41.093 42.059 -0.243 0.000 0.903 91 L HN 0.511 nan 8.230 nan 0.000 0.435 92 G N -1.241 106.814 108.800 -1.242 0.000 2.453 92 G HA2 0.305 4.265 3.960 0.000 0.000 0.215 92 G HA3 0.305 4.265 3.960 0.000 0.000 0.215 92 G C 0.688 175.384 174.900 -0.339 0.000 1.147 92 G CA 0.839 45.323 45.100 -1.028 0.000 0.802 92 G HN 0.497 nan 8.290 nan 0.000 0.535 93 A N -1.198 121.471 122.820 -0.251 0.000 3.865 93 A HA 0.705 5.025 4.320 0.000 0.000 0.150 93 A C -0.941 176.594 177.584 -0.081 0.000 0.996 93 A CA 0.345 52.316 52.037 -0.110 0.000 1.746 93 A CB 0.155 19.124 19.000 -0.052 0.000 2.443 93 A HN 0.478 nan 8.150 nan 0.000 1.021 94 S N 1.465 117.142 115.700 -0.038 0.000 2.511 94 S HA 0.503 4.973 4.470 0.000 0.000 0.233 94 S C -1.426 173.178 174.600 0.005 0.000 1.104 94 S CA -0.408 57.780 58.200 -0.020 0.000 1.129 94 S CB 1.060 64.249 63.200 -0.018 0.000 1.159 94 S HN 0.593 nan 8.310 nan 0.000 0.451 95 E N 0.913 121.128 120.200 0.025 0.000 2.252 95 E HA -0.161 4.189 4.350 0.000 0.000 0.199 95 E C 0.761 177.388 176.600 0.046 0.000 1.352 95 E CA 0.909 57.337 56.400 0.047 0.000 0.682 95 E CB -2.277 27.444 29.700 0.035 0.000 1.142 95 E HN 0.767 nan 8.360 nan 0.000 0.367 96 T N 0.124 114.708 114.554 0.050 0.000 2.622 96 T HA -0.123 4.227 4.350 0.000 0.000 0.266 96 T C 2.093 176.790 174.700 -0.004 0.000 1.047 96 T CA 1.388 63.492 62.100 0.006 0.000 1.159 96 T CB -0.058 68.799 68.868 -0.019 0.000 0.863 96 T HN 0.377 nan 8.240 nan 0.000 0.422 97 I N 1.551 122.133 120.570 0.022 0.000 2.181 97 I HA -0.317 3.853 4.170 0.000 0.000 0.247 97 I C 2.915 179.150 176.117 0.196 0.000 1.081 97 I CA 1.523 62.875 61.300 0.086 0.000 1.340 97 I CB -0.537 37.550 38.000 0.146 0.000 1.036 97 I HN 0.254 nan 8.210 nan 0.000 0.417 98 A N 0.534 123.433 122.820 0.131 0.000 1.898 98 A HA -0.264 4.056 4.320 0.000 0.000 0.216 98 A C 2.036 179.682 177.584 0.103 0.000 1.181 98 A CA 2.249 54.359 52.037 0.122 0.000 0.620 98 A CB -0.901 18.138 19.000 0.064 0.000 0.819 98 A HN 0.516 nan 8.150 nan 0.000 0.442 99 N N -0.019 118.715 118.700 0.057 0.000 2.120 99 N HA -0.123 4.617 4.740 0.000 0.000 0.188 99 N C 1.539 177.060 175.510 0.019 0.000 1.024 99 N CA 1.791 54.860 53.050 0.033 0.000 0.852 99 N CB -0.340 38.154 38.487 0.013 0.000 1.003 99 N HN 0.524 nan 8.380 nan 0.000 0.424 100 I N -0.570 119.990 120.570 -0.017 0.000 2.099 100 I HA -0.332 3.838 4.170 0.000 0.000 0.239 100 I C 1.517 177.566 176.117 -0.114 0.000 1.066 100 I CA 1.363 62.596 61.300 -0.112 0.000 1.324 100 I CB -0.508 37.350 38.000 -0.237 0.000 1.037 100 I HN 0.240 nan 8.210 nan 0.000 0.401 101 Y N 0.915 121.218 120.300 0.005 0.000 2.224 101 Y HA -0.236 4.314 4.550 0.000 0.000 0.289 101 Y C 2.878 178.808 175.900 0.049 0.000 1.146 101 Y CA 1.785 59.903 58.100 0.030 0.000 1.182 101 Y CB -1.029 37.445 38.460 0.024 0.000 0.983 101 Y HN 0.146 nan 8.280 nan 0.000 0.524 102 T N -0.887 113.769 114.554 0.170 0.000 2.674 102 T HA -0.201 4.149 4.350 0.000 0.000 0.265 102 T C 1.932 176.718 174.700 0.143 0.000 1.039 102 T CA 2.159 64.333 62.100 0.124 0.000 1.150 102 T CB -0.686 68.226 68.868 0.074 0.000 0.864 102 T HN 0.364 nan 8.240 nan 0.000 0.427 103 T N 1.771 116.375 114.554 0.084 0.000 2.665 103 T HA -0.209 4.141 4.350 0.000 0.000 0.268 103 T C 2.097 176.832 174.700 0.058 0.000 1.035 103 T CA 1.742 63.877 62.100 0.058 0.000 1.151 103 T CB -0.420 68.461 68.868 0.022 0.000 0.862 103 T HN 0.312 nan 8.240 nan 0.000 0.438 104 Q N 0.416 120.245 119.800 0.049 0.000 2.084 104 Q HA -0.171 4.169 4.340 0.000 0.000 0.202 104 Q C 1.979 178.028 176.000 0.081 0.000 0.978 104 Q CA 2.178 58.004 55.803 0.039 0.000 0.844 104 Q CB -0.479 28.267 28.738 0.014 0.000 0.898 104 Q HN 0.822 nan 8.270 nan 0.000 0.426 105 H N -0.353 118.743 119.070 0.044 0.000 2.293 105 H HA -0.010 4.546 4.556 0.000 0.000 0.300 105 H C 1.863 177.207 175.328 0.027 0.000 1.082 105 H CA 2.007 58.082 56.048 0.045 0.000 1.308 105 H CB 0.076 29.875 29.762 0.062 0.000 1.375 105 H HN 0.165 nan 8.280 nan 0.000 0.495 106 R N 0.313 120.884 120.500 0.119 0.000 2.127 106 R HA -0.113 4.227 4.340 0.000 0.000 0.238 106 R C 2.395 178.671 176.300 -0.041 0.000 1.134 106 R CA 1.179 57.300 56.100 0.035 0.000 0.975 106 R CB -0.362 29.995 30.300 0.094 0.000 0.865 106 R HN 0.412 nan 8.270 nan 0.000 0.447 107 L N 1.461 122.671 121.223 -0.023 0.000 2.027 107 L HA -0.145 4.195 4.340 0.000 0.000 0.206 107 L C 0.914 177.745 176.870 -0.065 0.000 1.074 107 L CA 2.066 56.887 54.840 -0.031 0.000 0.745 107 L CB -0.876 41.174 42.059 -0.014 0.000 0.898 107 L HN 0.062 nan 8.230 nan 0.000 0.433 108 D N 0.051 120.397 120.400 -0.090 0.000 2.354 108 D HA -0.157 4.483 4.640 0.000 0.000 0.216 108 D C 1.876 178.082 176.300 -0.157 0.000 0.970 108 D CA 0.789 54.721 54.000 -0.114 0.000 0.905 108 D CB 0.197 40.930 40.800 -0.112 0.000 0.903 108 D HN 0.490 nan 8.370 nan 0.000 0.508 109 Q N -1.504 118.181 119.800 -0.193 0.000 2.189 109 Q HA 0.244 4.584 4.340 0.000 0.000 0.223 109 Q C 1.300 177.247 176.000 -0.088 0.000 0.828 109 Q CA 0.468 56.170 55.803 -0.168 0.000 0.967 109 Q CB 1.367 29.951 28.738 -0.256 0.000 1.139 109 Q HN 0.245 nan 8.270 nan 0.000 0.497 110 G N 1.662 110.421 108.800 -0.068 0.000 2.162 110 G HA2 -0.337 3.624 3.960 0.000 0.000 0.260 110 G HA3 -0.337 3.624 3.960 0.000 0.000 0.260 110 G C 0.771 175.656 174.900 -0.025 0.000 0.976 110 G CA 0.729 45.806 45.100 -0.039 0.000 0.655 110 G HN 0.421 nan 8.290 nan 0.000 0.533 111 E N -1.099 119.086 120.200 -0.025 0.000 2.338 111 E HA 0.201 4.551 4.350 0.000 0.000 0.197 111 E C 0.886 177.487 176.600 0.002 0.000 1.007 111 E CA 0.826 57.223 56.400 -0.005 0.000 0.849 111 E CB 0.281 29.986 29.700 0.009 0.000 0.774 111 E HN 0.602 nan 8.360 nan 0.000 0.506 112 I N -1.040 119.529 120.570 -0.001 0.000 3.191 112 I HA 0.043 4.213 4.170 0.000 0.000 0.313 112 I C -0.708 175.409 176.117 -0.000 0.000 1.193 112 I CA -0.817 60.485 61.300 0.004 0.000 0.968 112 I CB 2.143 40.150 38.000 0.012 0.000 1.262 112 I HN -0.177 nan 8.210 nan 0.000 0.456 113 S N 2.599 118.301 115.700 0.003 0.000 2.632 113 S HA 0.616 5.086 4.470 0.000 0.000 0.271 113 S C 0.863 175.466 174.600 0.005 0.000 1.260 113 S CA 0.046 58.248 58.200 0.003 0.000 1.010 113 S CB 1.511 64.715 63.200 0.005 0.000 0.965 113 S HN 0.820 nan 8.310 nan 0.000 0.534 114 A N 1.666 124.488 122.820 0.004 0.000 2.172 114 A HA 0.242 4.562 4.320 0.000 0.000 0.216 114 A C 1.859 179.453 177.584 0.017 0.000 1.154 114 A CA 1.124 53.166 52.037 0.007 0.000 0.701 114 A CB -1.303 17.699 19.000 0.005 0.000 0.789 114 A HN 1.085 nan 8.150 nan 0.000 0.465 115 G N -0.677 108.132 108.800 0.016 0.000 2.510 115 G HA2 -0.044 3.916 3.960 0.000 0.000 0.212 115 G HA3 -0.044 3.916 3.960 0.000 0.000 0.212 115 G C 1.057 175.969 174.900 0.020 0.000 1.151 115 G CA 0.815 45.927 45.100 0.020 0.000 0.817 115 G HN 0.395 nan 8.290 nan 0.000 0.534 116 D N 1.459 121.868 120.400 0.016 0.000 2.117 116 D HA -0.034 4.606 4.640 0.000 0.000 0.198 116 D C 2.791 179.102 176.300 0.018 0.000 0.982 116 D CA 1.227 55.236 54.000 0.016 0.000 0.828 116 D CB -0.332 40.476 40.800 0.013 0.000 0.967 116 D HN 0.277 nan 8.370 nan 0.000 0.464 117 A N 1.002 123.832 122.820 0.017 0.000 2.015 117 A HA 0.001 4.321 4.320 0.000 0.000 0.219 117 A C 2.280 179.877 177.584 0.022 0.000 1.163 117 A CA 1.847 53.894 52.037 0.017 0.000 0.646 117 A CB -0.488 18.519 19.000 0.011 0.000 0.806 117 A HN 0.226 nan 8.150 nan 0.000 0.448 118 A N -0.318 122.520 122.820 0.029 0.000 1.933 118 A HA 0.041 4.361 4.320 0.000 0.000 0.218 118 A C 2.201 179.812 177.584 0.046 0.000 1.175 118 A CA 1.732 53.795 52.037 0.042 0.000 0.628 118 A CB -0.861 18.166 19.000 0.045 0.000 0.814 118 A HN 0.372 nan 8.150 nan 0.000 0.444 119 V N -0.273 119.662 119.914 0.036 0.000 2.216 119 V HA -0.253 3.867 4.120 0.000 0.000 0.243 119 V C 2.505 178.623 176.094 0.039 0.000 1.044 119 V CA 2.047 64.368 62.300 0.036 0.000 0.995 119 V CB -1.334 30.504 31.823 0.026 0.000 0.633 119 V HN 0.333 nan 8.190 nan 0.000 0.446 120 V N -0.576 119.356 119.914 0.029 0.000 2.317 120 V HA -0.386 3.735 4.120 0.000 0.000 0.251 120 V C 2.422 178.528 176.094 0.020 0.000 1.065 120 V CA 2.766 65.079 62.300 0.023 0.000 1.049 120 V CB -0.771 31.061 31.823 0.016 0.000 0.651 120 V HN 0.514 nan 8.190 nan 0.000 0.450 121 M N 0.065 119.678 119.600 0.022 0.000 2.132 121 M HA -0.119 4.361 4.480 0.000 0.000 0.263 121 M C 2.136 178.463 176.300 0.045 0.000 1.065 121 M CA 2.108 57.415 55.300 0.012 0.000 1.122 121 M CB -0.893 31.715 32.600 0.013 0.000 1.365 121 M HN 0.413 nan 8.290 nan 0.000 0.411 122 T N -0.920 113.692 114.554 0.096 0.000 2.737 122 T HA -0.134 4.216 4.350 0.000 0.000 0.265 122 T C 1.974 176.798 174.700 0.208 0.000 1.038 122 T CA 1.815 64.034 62.100 0.199 0.000 1.144 122 T CB -0.650 68.324 68.868 0.177 0.000 0.866 122 T HN 0.538 nan 8.240 nan 0.000 0.434 123 S N 1.434 117.206 115.700 0.120 0.000 2.359 123 S HA -0.152 4.318 4.470 0.000 0.000 0.224 123 S C 2.416 177.065 174.600 0.081 0.000 1.035 123 S CA 1.566 59.826 58.200 0.100 0.000 1.018 123 S CB -0.674 62.560 63.200 0.058 0.000 0.876 123 S HN 0.508 nan 8.310 nan 0.000 0.448 124 A N 1.475 124.314 122.820 0.032 0.000 1.908 124 A HA -0.141 4.179 4.320 0.000 0.000 0.218 124 A C 2.213 179.766 177.584 -0.050 0.000 1.181 124 A CA 1.746 53.772 52.037 -0.020 0.000 0.627 124 A CB -0.852 18.110 19.000 -0.063 0.000 0.818 124 A HN 0.656 nan 8.150 nan 0.000 0.445 125 Q N -0.473 119.290 119.800 -0.061 0.000 2.368 125 Q HA -0.101 4.239 4.340 0.000 0.000 0.210 125 Q C 1.917 177.869 176.000 -0.081 0.000 0.982 125 Q CA 0.790 56.488 55.803 -0.175 0.000 0.884 125 Q CB -0.421 28.099 28.738 -0.364 0.000 0.933 125 Q HN 0.674 nan 8.270 nan 0.000 0.460 126 I N 0.241 120.878 120.570 0.112 0.000 2.406 126 I HA -0.132 4.038 4.170 0.000 0.000 0.249 126 I C 1.738 177.937 176.117 0.136 0.000 1.122 126 I CA 1.105 62.525 61.300 0.201 0.000 1.431 126 I CB -0.889 37.244 38.000 0.221 0.000 1.087 126 I HN 0.132 nan 8.210 nan 0.000 0.424 127 T N 0.853 115.472 114.554 0.108 0.000 2.896 127 T HA -0.049 4.301 4.350 0.000 0.000 0.263 127 T C 1.964 176.787 174.700 0.205 0.000 1.050 127 T CA 0.874 63.084 62.100 0.184 0.000 1.140 127 T CB 0.011 68.948 68.868 0.115 0.000 0.877 127 T HN 0.093 nan 8.240 nan 0.000 0.457 128 M N 1.095 120.668 119.600 -0.045 0.000 2.229 128 M HA 0.103 4.583 4.480 0.000 0.000 0.264 128 M C 2.498 178.773 176.300 -0.043 0.000 1.063 128 M CA 1.182 56.309 55.300 -0.288 0.000 1.114 128 M CB -1.266 31.030 32.600 -0.506 0.000 1.387 128 M HN 0.378 nan 8.290 nan 0.000 0.420 129 G N -1.186 107.603 108.800 -0.018 0.000 3.126 129 G HA2 0.023 3.983 3.960 0.000 0.000 0.224 129 G HA3 0.023 3.983 3.960 0.000 0.000 0.224 129 G C 1.502 176.375 174.900 -0.045 0.000 1.142 129 G CA -0.163 44.945 45.100 0.013 0.000 0.759 129 G HN 0.248 nan 8.290 nan 0.000 0.550 130 M N 1.174 120.742 119.600 -0.053 0.000 2.065 130 M HA -0.021 4.459 4.480 0.000 0.000 0.259 130 M C -0.652 175.518 176.300 -0.217 0.000 1.069 130 M CA 1.626 56.866 55.300 -0.099 0.000 1.110 130 M CB -0.779 31.771 32.600 -0.085 0.000 1.328 130 M HN 0.015 nan 8.290 nan 0.000 0.405 131 P HA -0.179 nan 4.420 nan 0.000 0.217 131 P C 0.755 178.049 177.300 -0.010 0.000 1.148 131 P CA 1.510 64.423 63.100 -0.312 0.000 0.834 131 P CB -0.361 31.083 31.700 -0.427 0.000 0.783 132 Y N -0.875 119.460 120.300 0.058 0.000 2.314 132 Y HA 0.063 4.614 4.550 0.000 0.000 0.293 132 Y C 2.504 178.373 175.900 -0.052 0.000 1.129 132 Y CA 0.245 58.347 58.100 0.003 0.000 1.201 132 Y CB -1.723 36.738 38.460 0.001 0.000 0.999 132 Y HN -0.089 nan 8.280 nan 0.000 0.541 133 A N 0.382 123.261 122.820 0.098 0.000 1.854 133 A HA -0.112 4.208 4.320 0.000 0.000 0.214 133 A C 2.376 179.970 177.584 0.018 0.000 1.192 133 A CA 2.196 54.257 52.037 0.040 0.000 0.611 133 A CB -1.326 17.699 19.000 0.041 0.000 0.832 133 A HN 0.260 nan 8.150 nan 0.000 0.442 134 V N -1.965 117.955 119.914 0.011 0.000 2.332 134 V HA -0.233 3.887 4.120 0.000 0.000 0.248 134 V C 2.284 178.397 176.094 0.031 0.000 1.055 134 V CA 2.678 64.985 62.300 0.013 0.000 1.038 134 V CB -2.101 29.723 31.823 0.001 0.000 0.651 134 V HN 0.437 nan 8.190 nan 0.000 0.450 135 T N -0.077 114.512 114.554 0.059 0.000 2.759 135 T HA -0.224 4.126 4.350 0.000 0.000 0.269 135 T C 1.826 176.531 174.700 0.008 0.000 1.042 135 T CA 1.954 64.092 62.100 0.063 0.000 1.140 135 T CB -0.512 68.397 68.868 0.069 0.000 0.864 135 T HN 0.721 nan 8.240 nan 0.000 0.455 136 D N 0.680 121.063 120.400 -0.027 0.000 2.194 136 D HA 0.018 4.658 4.640 0.000 0.000 0.204 136 D C 2.286 178.565 176.300 -0.036 0.000 0.964 136 D CA 0.887 54.852 54.000 -0.057 0.000 0.846 136 D CB 0.049 40.787 40.800 -0.103 0.000 0.962 136 D HN 0.379 nan 8.370 nan 0.000 0.490 137 A N 0.410 123.216 122.820 -0.024 0.000 1.929 137 A HA -0.055 4.265 4.320 0.000 0.000 0.216 137 A C 2.439 179.997 177.584 -0.043 0.000 1.176 137 A CA 0.800 52.822 52.037 -0.025 0.000 0.628 137 A CB -0.460 18.533 19.000 -0.011 0.000 0.816 137 A HN 0.202 nan 8.150 nan 0.000 0.444 138 V N -0.858 119.035 119.914 -0.036 0.000 2.591 138 V HA -0.093 4.027 4.120 0.000 0.000 0.249 138 V C 2.293 178.289 176.094 -0.165 0.000 1.053 138 V CA 1.564 63.827 62.300 -0.062 0.000 1.068 138 V CB -0.177 31.647 31.823 0.002 0.000 0.689 138 V HN 0.523 nan 8.190 nan 0.000 0.462 139 L N 0.116 121.280 121.223 -0.098 0.000 2.418 139 L HA 0.216 4.556 4.340 0.000 0.000 0.218 139 L C 2.356 179.146 176.870 -0.134 0.000 1.125 139 L CA 1.484 56.264 54.840 -0.099 0.000 0.835 139 L CB -0.503 41.598 42.059 0.070 0.000 0.953 139 L HN 0.217 nan 8.230 nan 0.000 0.454 140 A N 0.379 123.136 122.820 -0.104 0.000 1.933 140 A HA -0.083 4.237 4.320 0.000 0.000 0.218 140 A C -0.017 177.524 177.584 -0.071 0.000 1.175 140 A CA 1.592 53.596 52.037 -0.055 0.000 0.628 140 A CB -1.775 17.205 19.000 -0.034 0.000 0.814 140 A HN 0.367 nan 8.150 nan 0.000 0.444 141 P HA -0.143 nan 4.420 nan 0.000 0.216 141 P C 0.642 177.957 177.300 0.025 0.000 1.150 141 P CA 1.420 64.469 63.100 -0.086 0.000 0.837 141 P CB -0.242 31.380 31.700 -0.131 0.000 0.786 142 H N -1.794 117.309 119.070 0.054 0.000 2.529 142 H HA 0.035 4.591 4.556 0.000 0.000 0.277 142 H C 0.419 175.788 175.328 0.069 0.000 0.999 142 H CA -0.457 55.626 56.048 0.058 0.000 1.256 142 H CB -0.168 29.630 29.762 0.060 0.000 1.402 142 H HN 0.058 nan 8.280 nan 0.000 0.566 143 I N 2.597 123.259 120.570 0.153 0.000 2.363 143 I HA 0.048 4.218 4.170 0.000 0.000 0.292 143 I C 1.324 177.510 176.117 0.115 0.000 1.075 143 I CA 0.222 61.601 61.300 0.132 0.000 1.333 143 I CB 0.272 38.339 38.000 0.113 0.000 1.415 143 I HN 0.219 nan 8.210 nan 0.000 0.502 144 G N 5.403 114.279 108.800 0.128 0.000 3.048 144 G HA2 0.478 4.438 3.960 0.000 0.000 0.151 144 G HA3 0.478 4.438 3.960 0.000 0.000 0.151 144 G C 0.269 175.238 174.900 0.114 0.000 1.803 144 G CA 0.138 45.312 45.100 0.124 0.000 1.047 144 G HN 0.705 nan 8.290 nan 0.000 0.513 145 G N -1.431 107.449 108.800 0.134 0.000 2.600 145 G HA2 0.527 4.487 3.960 0.000 0.000 0.303 145 G HA3 0.527 4.487 3.960 0.000 0.000 0.303 145 G C -0.673 174.269 174.900 0.069 0.000 1.253 145 G CA -0.557 44.606 45.100 0.105 0.000 0.974 145 G HN 0.477 nan 8.290 nan 0.000 0.483 146 E N -0.365 119.862 120.200 0.045 0.000 2.708 146 E HA 0.180 4.530 4.350 0.000 0.000 0.260 146 E C 0.248 176.795 176.600 -0.089 0.000 0.937 146 E CA 0.497 56.893 56.400 -0.006 0.000 0.953 146 E CB 0.653 30.367 29.700 0.023 0.000 0.915 146 E HN 0.482 nan 8.360 nan 0.000 0.487 147 A N 3.484 126.169 122.820 -0.225 0.000 2.969 147 A HA 0.416 4.736 4.320 0.000 0.000 0.328 147 A C 0.959 178.442 177.584 -0.167 0.000 1.355 147 A CA 0.021 51.812 52.037 -0.410 0.000 1.018 147 A CB -0.086 18.418 19.000 -0.826 0.000 1.159 147 A HN 0.748 nan 8.150 nan 0.000 0.505 148 G N 2.320 111.084 108.800 -0.060 0.000 2.471 148 G HA2 -0.248 3.712 3.960 0.000 0.000 0.301 148 G HA3 -0.248 3.712 3.960 0.000 0.000 0.301 148 G C 0.600 175.487 174.900 -0.020 0.000 0.902 148 G CA 0.686 45.778 45.100 -0.013 0.000 1.002 148 G HN 1.726 nan 8.290 nan 0.000 0.509 149 S N -0.297 115.378 115.700 -0.042 0.000 2.558 149 S HA 0.330 4.800 4.470 0.000 0.000 0.297 149 S C 0.870 175.470 174.600 -0.000 0.000 1.283 149 S CA 0.407 58.584 58.200 -0.038 0.000 1.044 149 S CB 0.454 63.620 63.200 -0.056 0.000 0.789 149 S HN 2.315 nan 8.310 nan 0.000 0.500 150 S N 0.419 116.122 115.700 0.005 0.000 3.215 150 S HA -0.205 4.265 4.470 0.000 0.000 0.857 150 S C 0.280 174.953 174.600 0.121 0.000 1.076 150 S CA 0.461 58.688 58.200 0.046 0.000 1.173 150 S CB -1.896 61.333 63.200 0.049 0.000 0.827 150 S HN 2.267 nan 8.310 nan 0.000 0.258 151 H N -1.105 117.958 119.070 -0.010 0.000 3.211 151 H HA -0.256 4.300 4.556 0.000 0.000 0.240 151 H C 0.307 175.632 175.328 -0.005 0.000 1.148 151 H CA 1.689 57.734 56.048 -0.005 0.000 1.160 151 H CB -1.452 28.309 29.762 -0.001 0.000 1.232 151 H HN 1.598 nan 8.280 nan 0.000 0.321 152 A N 0.894 123.662 122.820 -0.086 0.000 3.444 152 A HA 0.799 5.119 4.320 0.000 0.000 0.189 152 A C -1.656 175.880 177.584 -0.081 0.000 1.542 152 A CA -0.041 51.929 52.037 -0.112 0.000 0.867 152 A CB 0.379 19.341 19.000 -0.064 0.000 1.712 152 A HN 0.370 nan 8.150 nan 0.000 0.556 153 P HA 0.567 nan 4.420 nan 0.000 0.293 153 P C -3.021 174.261 177.300 -0.030 0.000 1.305 153 P CA -1.621 61.456 63.100 -0.038 0.000 0.874 153 P CB 0.822 32.507 31.700 -0.025 0.000 1.288 154 P HA 0.233 nan 4.420 nan 0.000 0.282 154 P C -2.194 175.096 177.300 -0.018 0.000 1.262 154 P CA -1.206 61.880 63.100 -0.023 0.000 0.773 154 P CB -0.466 31.222 31.700 -0.021 0.000 0.879 155 P HA -0.000 nan 4.420 nan 0.000 0.266 155 P C 0.701 177.995 177.300 -0.010 0.000 1.195 155 P CA -0.056 63.036 63.100 -0.014 0.000 0.768 155 P CB 0.722 32.410 31.700 -0.021 0.000 0.838 156 A N 2.930 125.750 122.820 -0.000 0.000 2.067 156 A HA 0.039 4.359 4.320 0.000 0.000 0.219 156 A C 0.864 178.443 177.584 -0.009 0.000 1.158 156 A CA 1.044 53.080 52.037 -0.002 0.000 0.661 156 A CB -0.520 18.484 19.000 0.008 0.000 0.801 156 A HN 0.557 nan 8.150 nan 0.000 0.452 157 L N -1.826 119.390 121.223 -0.012 0.000 2.611 157 L HA 0.467 4.807 4.340 0.000 0.000 0.260 157 L C -1.249 175.601 176.870 -0.033 0.000 0.924 157 L CA 0.102 54.928 54.840 -0.023 0.000 0.901 157 L CB 2.010 44.058 42.059 -0.019 0.000 1.369 157 L HN -0.070 nan 8.230 nan 0.000 0.415 158 T N 5.606 120.129 114.554 -0.052 0.000 2.797 158 T HA 0.706 5.056 4.350 0.000 0.000 0.279 158 T C -0.729 173.899 174.700 -0.120 0.000 0.991 158 T CA -0.297 61.762 62.100 -0.068 0.000 0.979 158 T CB 1.136 69.968 68.868 -0.061 0.000 0.943 158 T HN 0.466 nan 8.240 nan 0.000 0.444 159 L N 4.088 125.205 121.223 -0.177 0.000 2.356 159 L HA 0.566 4.906 4.340 0.000 0.000 0.277 159 L C -0.718 175.898 176.870 -0.423 0.000 0.996 159 L CA -0.976 53.633 54.840 -0.385 0.000 0.822 159 L CB 1.562 43.279 42.059 -0.569 0.000 1.256 159 L HN 0.430 nan 8.230 nan 0.000 0.413 160 I N 3.671 124.009 120.570 -0.386 0.000 2.359 160 I HA 0.312 4.482 4.170 0.000 0.000 0.284 160 I C -0.317 175.589 176.117 -0.352 0.000 1.018 160 I CA -0.206 60.978 61.300 -0.193 0.000 1.173 160 I CB 0.827 38.887 38.000 0.099 0.000 1.326 160 I HN 0.325 nan 8.210 nan 0.000 0.462 161 F N 3.555 123.330 119.950 -0.291 0.000 2.379 161 F HA 0.239 4.766 4.527 0.000 0.000 0.332 161 F C 0.828 176.546 175.800 -0.137 0.000 1.096 161 F CA -0.586 57.205 58.000 -0.348 0.000 1.105 161 F CB 0.927 39.590 39.000 -0.562 0.000 1.189 161 F HN 0.390 nan 8.300 nan 0.000 0.515 162 D N 3.000 123.444 120.400 0.073 0.000 2.428 162 D HA 0.435 5.075 4.640 0.000 0.000 0.221 162 D C -0.768 175.633 176.300 0.168 0.000 1.123 162 D CA 0.050 54.142 54.000 0.153 0.000 0.869 162 D CB 0.148 41.024 40.800 0.127 0.000 1.032 162 D HN 0.477 nan 8.370 nan 0.000 0.506 163 R N 1.523 122.132 120.500 0.181 0.000 1.324 163 R HA -0.168 4.172 4.340 0.000 0.000 0.434 163 R C -0.905 175.415 176.300 0.035 0.000 1.325 163 R CA -0.158 55.988 56.100 0.077 0.000 1.172 163 R CB -0.691 29.576 30.300 -0.056 0.000 3.276 163 R HN 0.672 nan 8.270 nan 0.000 0.517 164 H N 2.535 121.545 119.070 -0.099 0.000 2.595 164 H HA 0.264 4.820 4.556 0.000 0.000 0.346 164 H C -1.863 173.269 175.328 -0.328 0.000 1.181 164 H CA -2.203 53.714 56.048 -0.218 0.000 1.242 164 H CB 2.098 31.669 29.762 -0.318 0.000 1.652 164 H HN 0.210 nan 8.280 nan 0.000 0.548 165 P HA -0.099 nan 4.420 nan 0.000 0.222 165 P C 1.543 178.785 177.300 -0.097 0.000 1.147 165 P CA 1.321 64.217 63.100 -0.339 0.000 0.790 165 P CB -0.073 31.397 31.700 -0.383 0.000 0.780 166 I N -3.983 116.615 120.570 0.046 0.000 2.493 166 I HA -0.123 4.047 4.170 0.000 0.000 0.254 166 I C 2.048 178.211 176.117 0.077 0.000 1.160 166 I CA 1.297 62.661 61.300 0.107 0.000 1.445 166 I CB -1.182 36.907 38.000 0.148 0.000 1.086 166 I HN -0.188 nan 8.210 nan 0.000 0.433 167 A N 1.658 124.548 122.820 0.117 0.000 1.908 167 A HA -0.041 4.279 4.320 0.000 0.000 0.218 167 A C 2.518 180.247 177.584 0.243 0.000 1.181 167 A CA 2.194 54.367 52.037 0.228 0.000 0.627 167 A CB -0.916 18.262 19.000 0.296 0.000 0.818 167 A HN 0.594 nan 8.150 nan 0.000 0.445 168 A N -1.327 121.594 122.820 0.168 0.000 2.081 168 A HA 0.353 4.673 4.320 0.000 0.000 0.214 168 A C 2.003 179.548 177.584 -0.065 0.000 1.158 168 A CA 0.818 52.919 52.037 0.106 0.000 0.724 168 A CB -0.225 18.935 19.000 0.267 0.000 0.826 168 A HN 0.422 nan 8.150 nan 0.000 0.463 169 L N -1.472 119.745 121.223 -0.010 0.000 2.298 169 L HA 0.119 4.459 4.340 0.000 0.000 0.209 169 L C 2.150 179.017 176.870 -0.006 0.000 1.084 169 L CA 0.581 55.404 54.840 -0.029 0.000 0.816 169 L CB 0.087 42.191 42.059 0.076 0.000 0.967 169 L HN 0.490 nan 8.230 nan 0.000 0.460 170 L N -1.916 119.307 121.223 -0.001 0.000 2.675 170 L HA 0.120 4.460 4.340 0.000 0.000 0.178 170 L C 2.278 179.113 176.870 -0.058 0.000 1.135 170 L CA 1.130 55.965 54.840 -0.009 0.000 0.855 170 L CB -0.479 41.569 42.059 -0.019 0.000 1.235 170 L HN 0.014 nan 8.230 nan 0.000 0.499 171 C N 0.004 119.233 119.300 -0.120 0.000 2.413 171 C HA -0.186 4.274 4.460 0.000 0.000 0.278 171 C C 2.578 177.421 174.990 -0.245 0.000 1.224 171 C CA 1.296 60.147 59.018 -0.277 0.000 1.732 171 C CB -1.313 26.122 27.740 -0.508 0.000 2.050 171 C HN 0.639 nan 8.230 nan 0.000 0.463 172 Y N 1.164 121.405 120.300 -0.098 0.000 2.242 172 Y HA -0.062 4.489 4.550 0.000 0.000 0.291 172 Y C -0.046 175.791 175.900 -0.104 0.000 1.137 172 Y CA 1.765 59.806 58.100 -0.098 0.000 1.181 172 Y CB -1.739 36.646 38.460 -0.125 0.000 0.989 172 Y HN 0.338 nan 8.280 nan 0.000 0.527 173 P HA -0.152 nan 4.420 nan 0.000 0.217 173 P C 1.365 178.696 177.300 0.052 0.000 1.151 173 P CA 2.069 65.165 63.100 -0.006 0.000 0.828 173 P CB -0.079 31.581 31.700 -0.067 0.000 0.788 174 A N 0.374 123.207 122.820 0.022 0.000 1.865 174 A HA -0.170 4.150 4.320 0.000 0.000 0.217 174 A C 2.343 179.949 177.584 0.036 0.000 1.191 174 A CA 2.328 54.394 52.037 0.048 0.000 0.623 174 A CB -1.696 17.284 19.000 -0.034 0.000 0.826 174 A HN 0.186 nan 8.150 nan 0.000 0.444 175 A N -0.775 122.007 122.820 -0.064 0.000 1.908 175 A HA -0.172 4.148 4.320 0.000 0.000 0.218 175 A C 2.189 179.749 177.584 -0.040 0.000 1.181 175 A CA 1.590 53.574 52.037 -0.087 0.000 0.627 175 A CB -0.454 18.445 19.000 -0.169 0.000 0.818 175 A HN 0.382 nan 8.150 nan 0.000 0.445 176 R N -1.530 118.972 120.500 0.002 0.000 2.115 176 R HA -0.123 4.217 4.340 0.000 0.000 0.230 176 R C 1.989 178.312 176.300 0.038 0.000 1.111 176 R CA 1.577 57.683 56.100 0.011 0.000 0.976 176 R CB -1.036 29.273 30.300 0.015 0.000 0.870 176 R HN 0.816 nan 8.270 nan 0.000 0.445 177 Y N 0.760 121.038 120.300 -0.036 0.000 2.163 177 Y HA -0.123 4.427 4.550 0.000 0.000 0.288 177 Y C 1.713 177.582 175.900 -0.053 0.000 1.136 177 Y CA 0.901 58.980 58.100 -0.033 0.000 1.147 177 Y CB -0.546 37.895 38.460 -0.031 0.000 0.987 177 Y HN -0.123 nan 8.280 nan 0.000 0.509 178 L N 0.489 121.466 121.223 -0.410 0.000 2.651 178 L HA -0.142 4.199 4.340 0.000 0.000 0.236 178 L C 1.357 178.044 176.870 -0.305 0.000 1.173 178 L CA 1.308 55.850 54.840 -0.495 0.000 0.843 178 L CB -0.750 41.152 42.059 -0.262 0.000 0.964 178 L HN 0.443 nan 8.230 nan 0.000 0.454 179 M N -2.136 117.341 119.600 -0.206 0.000 2.313 179 M HA 0.345 4.825 4.480 0.000 0.000 0.273 179 M C 1.443 177.675 176.300 -0.113 0.000 1.049 179 M CA 0.734 55.958 55.300 -0.127 0.000 1.004 179 M CB -0.229 32.328 32.600 -0.071 0.000 1.461 179 M HN 0.244 nan 8.290 nan 0.000 0.514 180 G N 1.061 109.777 108.800 -0.141 0.000 2.136 180 G HA2 -0.257 3.703 3.960 0.000 0.000 0.242 180 G HA3 -0.257 3.703 3.960 0.000 0.000 0.242 180 G C 0.787 175.676 174.900 -0.019 0.000 0.989 180 G CA 0.724 45.777 45.100 -0.079 0.000 0.682 180 G HN 0.521 nan 8.290 nan 0.000 0.522 181 S N -1.890 113.807 115.700 -0.005 0.000 2.497 181 S HA 0.606 5.076 4.470 0.000 0.000 0.218 181 S C 0.673 175.305 174.600 0.052 0.000 1.023 181 S CA 0.965 59.174 58.200 0.015 0.000 0.913 181 S CB 0.485 63.683 63.200 -0.004 0.000 0.800 181 S HN 0.614 nan 8.310 nan 0.000 0.505 182 M N 3.105 122.763 119.600 0.097 0.000 2.535 182 M HA 0.471 4.951 4.480 0.000 0.000 0.314 182 M C -0.730 175.685 176.300 0.193 0.000 1.153 182 M CA -0.205 55.177 55.300 0.138 0.000 0.924 182 M CB 2.037 34.730 32.600 0.156 0.000 1.710 182 M HN 0.226 nan 8.290 nan 0.000 0.451 183 T N 1.324 115.954 114.554 0.127 0.000 2.909 183 T HA 0.481 4.831 4.350 0.000 0.000 0.289 183 T C -2.130 172.552 174.700 -0.029 0.000 1.005 183 T CA -1.531 60.619 62.100 0.084 0.000 1.084 183 T CB 0.706 69.599 68.868 0.042 0.000 0.975 183 T HN 0.582 nan 8.240 nan 0.000 0.509 184 P HA -0.096 nan 4.420 nan 0.000 0.222 184 P C 1.055 178.229 177.300 -0.210 0.000 1.147 184 P CA 0.937 63.784 63.100 -0.423 0.000 0.790 184 P CB 0.217 31.533 31.700 -0.640 0.000 0.780 185 Q N 0.490 120.194 119.800 -0.161 0.000 2.079 185 Q HA -0.036 4.304 4.340 0.000 0.000 0.200 185 Q C 2.504 178.507 176.000 0.004 0.000 0.974 185 Q CA 1.994 57.747 55.803 -0.083 0.000 0.840 185 Q CB -1.376 27.354 28.738 -0.012 0.000 0.898 185 Q HN 0.209 nan 8.270 nan 0.000 0.430 186 A N 0.053 122.880 122.820 0.013 0.000 1.933 186 A HA -0.134 4.186 4.320 0.000 0.000 0.218 186 A C 2.299 179.963 177.584 0.134 0.000 1.175 186 A CA 1.397 53.459 52.037 0.042 0.000 0.628 186 A CB -0.742 18.313 19.000 0.091 0.000 0.814 186 A HN 0.223 nan 8.150 nan 0.000 0.444 187 V N -0.295 119.705 119.914 0.143 0.000 2.261 187 V HA -0.210 3.910 4.120 0.000 0.000 0.246 187 V C 2.400 178.588 176.094 0.156 0.000 1.047 187 V CA 1.741 64.168 62.300 0.211 0.000 1.015 187 V CB -0.726 31.174 31.823 0.128 0.000 0.642 187 V HN 0.476 nan 8.190 nan 0.000 0.446 188 L N 0.386 121.640 121.223 0.051 0.000 2.265 188 L HA -0.088 4.252 4.340 0.000 0.000 0.215 188 L C 2.471 179.360 176.870 0.032 0.000 1.117 188 L CA 1.956 56.797 54.840 0.002 0.000 0.782 188 L CB -1.477 40.586 42.059 0.006 0.000 0.914 188 L HN 0.323 nan 8.230 nan 0.000 0.441 189 A N -1.486 121.338 122.820 0.007 0.000 1.897 189 A HA -0.157 4.163 4.320 0.000 0.000 0.215 189 A C 2.090 179.598 177.584 -0.126 0.000 1.181 189 A CA 1.192 53.170 52.037 -0.097 0.000 0.620 189 A CB -0.721 18.149 19.000 -0.218 0.000 0.821 189 A HN 0.316 nan 8.150 nan 0.000 0.443 190 F N -0.355 119.606 119.950 0.017 0.000 2.259 190 F HA -0.076 4.451 4.527 0.000 0.000 0.298 190 F C 2.336 178.140 175.800 0.008 0.000 1.088 190 F CA 1.120 59.131 58.000 0.017 0.000 1.358 190 F CB -0.374 38.642 39.000 0.026 0.000 1.040 190 F HN 0.021 nan 8.300 nan 0.000 0.505 191 V N -0.306 119.704 119.914 0.159 0.000 2.515 191 V HA -0.244 3.877 4.120 0.000 0.000 0.250 191 V C 2.518 178.637 176.094 0.041 0.000 1.058 191 V CA 1.592 63.933 62.300 0.068 0.000 1.064 191 V CB -1.163 30.652 31.823 -0.013 0.000 0.675 191 V HN 0.337 nan 8.190 nan 0.000 0.461 192 A N -0.319 122.521 122.820 0.032 0.000 1.969 192 A HA -0.071 4.249 4.320 0.000 0.000 0.218 192 A C 2.021 179.620 177.584 0.024 0.000 1.169 192 A CA 1.356 53.407 52.037 0.024 0.000 0.635 192 A CB -0.410 18.600 19.000 0.016 0.000 0.810 192 A HN 0.532 nan 8.150 nan 0.000 0.445 193 L N -0.015 121.229 121.223 0.036 0.000 2.591 193 L HA 0.201 4.541 4.340 0.000 0.000 0.228 193 L C 0.044 176.947 176.870 0.055 0.000 1.133 193 L CA -0.314 54.551 54.840 0.041 0.000 0.880 193 L CB -0.287 41.799 42.059 0.045 0.000 1.033 193 L HN 0.279 nan 8.230 nan 0.000 0.450 194 I N 1.726 122.329 120.570 0.056 0.000 2.598 194 I HA 0.042 4.212 4.170 0.000 0.000 0.284 194 I C -1.792 174.340 176.117 0.026 0.000 1.140 194 I CA -1.614 59.713 61.300 0.045 0.000 1.420 194 I CB 0.395 38.422 38.000 0.044 0.000 1.387 194 I HN -0.170 nan 8.210 nan 0.000 0.553 195 P HA 0.101 nan 4.420 nan 0.000 0.266 195 P C -2.394 174.911 177.300 0.008 0.000 1.195 195 P CA -0.723 62.378 63.100 0.002 0.000 0.768 195 P CB -0.095 31.592 31.700 -0.021 0.000 0.838 196 P HA 0.013 nan 4.420 nan 0.000 0.266 196 P C -0.410 176.898 177.300 0.014 0.000 1.195 196 P CA 0.409 63.514 63.100 0.010 0.000 0.768 196 P CB 0.101 31.805 31.700 0.007 0.000 0.838 197 T N 4.330 118.891 114.554 0.013 0.000 2.775 197 T HA 0.197 4.547 4.350 0.000 0.000 0.287 197 T C 0.572 175.285 174.700 0.022 0.000 0.909 197 T CA -0.222 61.884 62.100 0.010 0.000 1.081 197 T CB -0.626 68.231 68.868 -0.019 0.000 0.891 197 T HN 0.166 nan 8.240 nan 0.000 0.544 198 L N 5.872 127.118 121.223 0.039 0.000 2.483 198 L HA 0.245 4.586 4.340 0.000 0.000 0.275 198 L C -1.452 175.465 176.870 0.079 0.000 1.220 198 L CA -1.893 52.983 54.840 0.060 0.000 0.833 198 L CB -0.237 41.868 42.059 0.077 0.000 1.102 198 L HN 0.316 nan 8.230 nan 0.000 0.490 199 P HA 0.039 nan 4.420 nan 0.000 0.272 199 P C 0.442 177.835 177.300 0.155 0.000 1.223 199 P CA 0.222 63.395 63.100 0.120 0.000 0.784 199 P CB 0.792 32.552 31.700 0.102 0.000 0.923 200 G N 1.378 110.306 108.800 0.214 0.000 2.225 200 G HA2 -0.187 3.773 3.960 0.000 0.000 0.264 200 G HA3 -0.187 3.773 3.960 0.000 0.000 0.264 200 G C 0.039 175.107 174.900 0.280 0.000 1.060 200 G CA -0.062 45.177 45.100 0.232 0.000 0.833 200 G HN 0.615 nan 8.290 nan 0.000 0.498 201 T N 1.838 116.550 114.554 0.263 0.000 2.875 201 T HA 0.335 4.685 4.350 0.000 0.000 0.307 201 T C 0.319 175.161 174.700 0.237 0.000 1.013 201 T CA -0.402 61.806 62.100 0.180 0.000 0.970 201 T CB 0.219 69.050 68.868 -0.062 0.000 0.986 201 T HN 0.384 nan 8.240 nan 0.000 0.536 202 N N 4.233 123.152 118.700 0.366 0.000 2.426 202 N HA 0.287 5.027 4.740 0.000 0.000 0.257 202 N C -0.630 175.115 175.510 0.391 0.000 1.002 202 N CA -0.447 52.867 53.050 0.440 0.000 0.942 202 N CB 1.398 40.099 38.487 0.357 0.000 1.112 202 N HN 0.419 nan 8.380 nan 0.000 0.499 203 I N 2.555 123.316 120.570 0.318 0.000 2.362 203 I HA 0.272 4.442 4.170 0.000 0.000 0.289 203 I C -0.009 176.289 176.117 0.302 0.000 0.994 203 I CA -0.757 60.682 61.300 0.231 0.000 1.158 203 I CB 1.661 39.693 38.000 0.052 0.000 1.315 203 I HN 0.037 nan 8.210 nan 0.000 0.451 204 V N 7.677 127.758 119.914 0.278 0.000 2.328 204 V HA 0.429 4.549 4.120 0.000 0.000 0.278 204 V C 0.255 176.466 176.094 0.195 0.000 1.021 204 V CA -0.467 61.981 62.300 0.246 0.000 0.838 204 V CB 1.645 33.584 31.823 0.193 0.000 0.999 204 V HN 0.462 nan 8.190 nan 0.000 0.447 205 L N 3.773 125.096 121.223 0.168 0.000 2.334 205 L HA 0.844 5.185 4.340 0.000 0.000 0.270 205 L C 0.798 177.757 176.870 0.148 0.000 1.018 205 L CA -0.484 54.431 54.840 0.124 0.000 0.811 205 L CB 1.625 43.765 42.059 0.134 0.000 1.271 205 L HN 0.684 nan 8.230 nan 0.000 0.443 206 G N 0.213 109.114 108.800 0.167 0.000 2.400 206 G HA2 0.653 4.613 3.960 0.000 0.000 0.333 206 G HA3 0.653 4.613 3.960 0.000 0.000 0.333 206 G C -1.145 173.870 174.900 0.190 0.000 1.143 206 G CA -0.475 44.813 45.100 0.314 0.000 0.914 206 G HN 0.707 nan 8.290 nan 0.000 0.480 207 A N 1.388 124.320 122.820 0.186 0.000 2.293 207 A HA 0.675 4.995 4.320 0.000 0.000 0.312 207 A C -1.063 176.598 177.584 0.128 0.000 1.309 207 A CA -0.430 51.678 52.037 0.119 0.000 0.839 207 A CB 0.958 20.003 19.000 0.074 0.000 1.155 207 A HN 0.773 nan 8.150 nan 0.000 0.501 208 L N 3.858 125.144 121.223 0.106 0.000 2.401 208 L HA 0.734 5.074 4.340 0.000 0.000 0.266 208 L C -2.674 174.255 176.870 0.098 0.000 0.991 208 L CA -1.689 53.203 54.840 0.087 0.000 0.818 208 L CB 2.195 44.253 42.059 -0.001 0.000 1.321 208 L HN 0.377 nan 8.230 nan 0.000 0.413 209 P HA 0.230 nan 4.420 nan 0.000 0.275 209 P C 0.173 177.531 177.300 0.097 0.000 1.227 209 P CA -0.221 62.925 63.100 0.076 0.000 0.781 209 P CB 0.880 32.614 31.700 0.056 0.000 0.906 210 E N 2.614 122.861 120.200 0.079 0.000 2.026 210 E HA -0.336 4.014 4.350 0.000 0.000 0.206 210 E C 1.293 177.927 176.600 0.058 0.000 1.028 210 E CA 2.242 58.680 56.400 0.063 0.000 0.845 210 E CB -0.251 29.462 29.700 0.022 0.000 0.772 210 E HN 0.583 nan 8.360 nan 0.000 0.462 211 D N -0.045 120.378 120.400 0.037 0.000 2.170 211 D HA -0.282 4.358 4.640 0.000 0.000 0.193 211 D C 1.988 178.315 176.300 0.045 0.000 1.004 211 D CA 1.256 55.274 54.000 0.029 0.000 0.860 211 D CB -0.571 40.242 40.800 0.022 0.000 0.931 211 D HN 0.118 nan 8.370 nan 0.000 0.448 212 R N 0.008 120.545 120.500 0.061 0.000 2.090 212 R HA -0.075 4.265 4.340 0.000 0.000 0.228 212 R C 2.369 178.728 176.300 0.098 0.000 1.110 212 R CA 1.153 57.292 56.100 0.064 0.000 0.973 212 R CB -0.901 29.433 30.300 0.057 0.000 0.869 212 R HN 0.594 nan 8.270 nan 0.000 0.440 213 H N -0.499 118.566 119.070 -0.007 0.000 2.428 213 H HA 0.088 4.644 4.556 0.000 0.000 0.296 213 H C 1.967 177.271 175.328 -0.040 0.000 1.062 213 H CA 0.886 56.917 56.048 -0.028 0.000 1.350 213 H CB 0.209 29.957 29.762 -0.024 0.000 1.403 213 H HN 0.087 nan 8.280 nan 0.000 0.533 214 I N 0.647 121.261 120.570 0.073 0.000 2.546 214 I HA -0.196 3.974 4.170 0.000 0.000 0.255 214 I C 1.472 177.598 176.117 0.014 0.000 1.163 214 I CA 0.757 62.052 61.300 -0.009 0.000 1.457 214 I CB -0.107 37.878 38.000 -0.025 0.000 1.092 214 I HN 0.355 nan 8.210 nan 0.000 0.434 215 D N 0.838 121.258 120.400 0.034 0.000 2.120 215 D HA -0.066 4.574 4.640 0.000 0.000 0.202 215 D C 2.320 178.633 176.300 0.022 0.000 0.972 215 D CA 0.976 54.989 54.000 0.022 0.000 0.837 215 D CB -0.138 40.675 40.800 0.021 0.000 0.989 215 D HN 0.250 nan 8.370 nan 0.000 0.469 216 R N 0.588 121.109 120.500 0.035 0.000 2.066 216 R HA -0.023 4.317 4.340 0.000 0.000 0.232 216 R C 2.537 178.850 176.300 0.021 0.000 1.131 216 R CA 0.364 56.475 56.100 0.019 0.000 0.955 216 R CB -0.613 29.685 30.300 -0.004 0.000 0.851 216 R HN 0.168 nan 8.270 nan 0.000 0.432 217 L N 0.772 122.031 121.223 0.060 0.000 1.991 217 L HA -0.302 4.038 4.340 0.000 0.000 0.221 217 L C 2.476 179.333 176.870 -0.021 0.000 1.079 217 L CA 1.900 56.751 54.840 0.018 0.000 0.778 217 L CB -0.584 41.466 42.059 -0.015 0.000 0.893 217 L HN 0.278 nan 8.230 nan 0.000 0.437 218 A N -0.220 122.588 122.820 -0.020 0.000 1.927 218 A HA -0.298 4.022 4.320 0.000 0.000 0.220 218 A C 2.191 179.763 177.584 -0.020 0.000 1.185 218 A CA 2.364 54.385 52.037 -0.026 0.000 0.639 218 A CB -0.488 18.500 19.000 -0.019 0.000 0.820 218 A HN 0.557 nan 8.150 nan 0.000 0.451 219 K N -0.466 119.928 120.400 -0.009 0.000 2.062 219 K HA -0.079 4.241 4.320 0.000 0.000 0.205 219 K C 0.898 177.496 176.600 -0.003 0.000 1.051 219 K CA 1.074 57.358 56.287 -0.005 0.000 0.941 219 K CB -0.098 32.402 32.500 -0.000 0.000 0.719 219 K HN 0.550 nan 8.250 nan 0.000 0.440 220 R N 2.221 122.720 120.500 -0.001 0.000 3.171 220 R HA 0.175 4.515 4.340 0.000 0.000 0.241 220 R C -0.826 175.480 176.300 0.009 0.000 1.421 220 R CA 0.019 56.125 56.100 0.010 0.000 1.444 220 R CB 0.162 30.473 30.300 0.019 0.000 1.247 220 R HN 0.088 nan 8.270 nan 0.000 0.636 221 Q N 3.174 122.972 119.800 -0.004 0.000 2.303 221 Q HA 0.265 4.605 4.340 0.000 0.000 0.257 221 Q C -0.254 175.746 176.000 0.000 0.000 0.941 221 Q CA -0.721 55.068 55.803 -0.023 0.000 0.931 221 Q CB 1.967 30.672 28.738 -0.054 0.000 1.215 221 Q HN 0.273 nan 8.270 nan 0.000 0.437 222 R N 2.817 123.332 120.500 0.025 0.000 2.738 222 R HA 0.225 4.565 4.340 0.000 0.000 0.268 222 R C -2.139 174.173 176.300 0.020 0.000 1.062 222 R CA -1.841 54.296 56.100 0.062 0.000 1.158 222 R CB -0.668 29.710 30.300 0.130 0.000 1.046 222 R HN 0.426 nan 8.270 nan 0.000 0.493 223 P HA -0.021 nan 4.420 nan 0.000 0.264 223 P C 0.574 177.886 177.300 0.020 0.000 1.193 223 P CA 0.624 63.739 63.100 0.025 0.000 0.763 223 P CB 0.443 32.169 31.700 0.042 0.000 0.810 224 G N 1.766 110.559 108.800 -0.012 0.000 2.205 224 G HA2 -0.263 3.697 3.960 0.000 0.000 0.261 224 G HA3 -0.263 3.697 3.960 0.000 0.000 0.261 224 G C 0.132 174.988 174.900 -0.074 0.000 0.980 224 G CA 0.215 45.311 45.100 -0.007 0.000 0.632 224 G HN 0.700 nan 8.290 nan 0.000 0.533 225 E N 0.844 120.922 120.200 -0.202 0.000 2.259 225 E HA 0.515 4.865 4.350 0.000 0.000 0.281 225 E C 0.403 176.670 176.600 -0.557 0.000 1.027 225 E CA -0.726 55.287 56.400 -0.646 0.000 0.838 225 E CB 0.410 29.788 29.700 -0.537 0.000 1.066 225 E HN 0.452 nan 8.360 nan 0.000 0.401 226 R N 3.817 123.888 120.500 -0.715 0.000 2.532 226 R HA 0.309 4.649 4.340 0.000 0.000 0.295 226 R C -0.118 176.057 176.300 -0.208 0.000 0.968 226 R CA -0.833 55.098 56.100 -0.281 0.000 0.916 226 R CB 1.131 31.383 30.300 -0.079 0.000 1.124 226 R HN 0.564 nan 8.270 nan 0.000 0.463 227 L N 3.125 124.285 121.223 -0.104 0.000 2.449 227 L HA -0.007 4.333 4.340 0.000 0.000 0.266 227 L C -0.085 176.793 176.870 0.014 0.000 1.321 227 L CA 0.202 55.009 54.840 -0.055 0.000 1.194 227 L CB -0.303 41.725 42.059 -0.051 0.000 1.384 227 L HN 0.460 nan 8.230 nan 0.000 0.438 228 D N 2.706 123.157 120.400 0.085 0.000 2.393 228 D HA 0.073 4.713 4.640 0.000 0.000 0.232 228 D C 1.096 177.440 176.300 0.073 0.000 1.192 228 D CA -0.133 53.942 54.000 0.125 0.000 0.882 228 D CB 1.159 42.102 40.800 0.239 0.000 1.038 228 D HN 0.390 nan 8.370 nan 0.000 0.499 229 L N 2.772 124.010 121.223 0.025 0.000 2.291 229 L HA -0.090 4.250 4.340 0.000 0.000 0.214 229 L C 2.326 179.191 176.870 -0.009 0.000 1.120 229 L CA 0.663 55.496 54.840 -0.012 0.000 0.799 229 L CB -0.171 41.875 42.059 -0.022 0.000 0.925 229 L HN 0.377 nan 8.230 nan 0.000 0.446 230 A N -0.134 122.693 122.820 0.011 0.000 1.872 230 A HA -0.232 4.088 4.320 0.000 0.000 0.214 230 A C 2.223 179.813 177.584 0.010 0.000 1.187 230 A CA 1.503 53.540 52.037 -0.001 0.000 0.614 230 A CB -0.398 18.600 19.000 -0.003 0.000 0.826 230 A HN 0.312 nan 8.150 nan 0.000 0.442 231 M N -0.136 119.494 119.600 0.050 0.000 2.149 231 M HA -0.068 4.412 4.480 0.000 0.000 0.261 231 M C 1.836 178.195 176.300 0.098 0.000 1.064 231 M CA 1.371 56.723 55.300 0.087 0.000 1.102 231 M CB -0.572 32.131 32.600 0.172 0.000 1.369 231 M HN 0.386 nan 8.290 nan 0.000 0.408 232 L N -0.425 120.833 121.223 0.059 0.000 2.046 232 L HA -0.167 4.173 4.340 0.000 0.000 0.208 232 L C 2.200 179.050 176.870 -0.033 0.000 1.077 232 L CA 2.043 56.868 54.840 -0.025 0.000 0.747 232 L CB -1.036 40.925 42.059 -0.164 0.000 0.896 232 L HN 0.449 nan 8.230 nan 0.000 0.432 233 A N -0.461 122.341 122.820 -0.030 0.000 1.897 233 A HA -0.085 4.235 4.320 0.000 0.000 0.215 233 A C 2.441 180.014 177.584 -0.019 0.000 1.181 233 A CA 1.471 53.492 52.037 -0.026 0.000 0.620 233 A CB -0.661 18.321 19.000 -0.031 0.000 0.821 233 A HN 0.522 nan 8.150 nan 0.000 0.443 234 A N -0.454 122.352 122.820 -0.024 0.000 1.933 234 A HA -0.079 4.242 4.320 0.000 0.000 0.218 234 A C 2.062 179.618 177.584 -0.047 0.000 1.175 234 A CA 1.738 53.747 52.037 -0.047 0.000 0.628 234 A CB -0.504 18.460 19.000 -0.060 0.000 0.814 234 A HN 0.525 nan 8.150 nan 0.000 0.444 235 I N -0.187 120.371 120.570 -0.019 0.000 2.439 235 I HA -0.121 4.050 4.170 0.000 0.000 0.251 235 I C 2.311 178.490 176.117 0.103 0.000 1.139 235 I CA 1.081 62.369 61.300 -0.020 0.000 1.438 235 I CB -0.267 37.725 38.000 -0.014 0.000 1.085 235 I HN 0.260 nan 8.210 nan 0.000 0.427 236 R N -0.495 120.066 120.500 0.101 0.000 2.153 236 R HA -0.052 4.288 4.340 0.000 0.000 0.218 236 R C 2.346 178.705 176.300 0.099 0.000 1.072 236 R CA 0.798 56.983 56.100 0.142 0.000 0.990 236 R CB -0.389 29.976 30.300 0.109 0.000 0.889 236 R HN 0.307 nan 8.270 nan 0.000 0.452 237 R N 1.001 121.520 120.500 0.033 0.000 2.057 237 R HA -0.078 4.262 4.340 0.000 0.000 0.229 237 R C 2.102 178.384 176.300 -0.030 0.000 1.136 237 R CA 1.161 57.258 56.100 -0.005 0.000 0.952 237 R CB -0.181 30.096 30.300 -0.038 0.000 0.848 237 R HN -0.001 nan 8.270 nan 0.000 0.430 238 V N 0.423 120.295 119.914 -0.070 0.000 2.282 238 V HA -0.301 3.819 4.120 0.000 0.000 0.249 238 V C 1.997 177.975 176.094 -0.193 0.000 1.057 238 V CA 1.928 64.128 62.300 -0.165 0.000 1.032 238 V CB -0.666 31.007 31.823 -0.250 0.000 0.645 238 V HN 0.369 nan 8.190 nan 0.000 0.447 239 Y N 1.124 121.387 120.300 -0.062 0.000 2.200 239 Y HA -0.083 4.467 4.550 0.000 0.000 0.290 239 Y C 2.530 178.420 175.900 -0.016 0.000 1.137 239 Y CA 1.599 59.680 58.100 -0.031 0.000 1.163 239 Y CB -1.095 37.365 38.460 0.000 0.000 0.988 239 Y HN 0.265 nan 8.280 nan 0.000 0.518 240 G N 0.068 108.942 108.800 0.123 0.000 2.476 240 G HA2 -0.253 3.707 3.960 0.000 0.000 0.218 240 G HA3 -0.253 3.707 3.960 0.000 0.000 0.218 240 G C 1.666 176.578 174.900 0.020 0.000 1.164 240 G CA 1.276 46.419 45.100 0.071 0.000 0.768 240 G HN 0.348 nan 8.290 nan 0.000 0.560 241 L N -0.235 120.971 121.223 -0.027 0.000 2.046 241 L HA -0.053 4.287 4.340 0.000 0.000 0.208 241 L C 2.733 179.557 176.870 -0.078 0.000 1.077 241 L CA 0.692 55.493 54.840 -0.066 0.000 0.747 241 L CB -0.590 41.404 42.059 -0.108 0.000 0.896 241 L HN 0.252 nan 8.230 nan 0.000 0.432 242 L N 0.605 121.768 121.223 -0.100 0.000 2.042 242 L HA -0.190 4.150 4.340 0.000 0.000 0.210 242 L C 2.637 179.487 176.870 -0.033 0.000 1.076 242 L CA 2.085 56.861 54.840 -0.107 0.000 0.749 242 L CB -0.793 41.162 42.059 -0.173 0.000 0.893 242 L HN 0.149 nan 8.230 nan 0.000 0.432 243 A N -0.340 122.489 122.820 0.015 0.000 1.877 243 A HA -0.227 4.094 4.320 0.000 0.000 0.216 243 A C 2.085 179.684 177.584 0.026 0.000 1.186 243 A CA 1.903 53.960 52.037 0.034 0.000 0.620 243 A CB -0.841 18.194 19.000 0.058 0.000 0.822 243 A HN 0.610 nan 8.150 nan 0.000 0.443 244 N N -0.161 118.552 118.700 0.022 0.000 2.166 244 N HA -0.096 4.644 4.740 0.000 0.000 0.186 244 N C 1.727 177.283 175.510 0.077 0.000 1.019 244 N CA 1.863 54.937 53.050 0.040 0.000 0.856 244 N CB -0.847 37.648 38.487 0.012 0.000 0.993 244 N HN 0.548 nan 8.380 nan 0.000 0.426 245 T N 0.862 115.438 114.554 0.037 0.000 2.674 245 T HA -0.056 4.294 4.350 0.000 0.000 0.265 245 T C 2.179 176.976 174.700 0.162 0.000 1.039 245 T CA 1.158 63.316 62.100 0.096 0.000 1.150 245 T CB -0.515 68.311 68.868 -0.070 0.000 0.864 245 T HN -0.015 nan 8.240 nan 0.000 0.427 246 V N 1.447 121.399 119.914 0.063 0.000 2.392 246 V HA -0.199 3.922 4.120 0.000 0.000 0.249 246 V C 2.536 178.666 176.094 0.059 0.000 1.059 246 V CA 1.826 64.149 62.300 0.038 0.000 1.051 246 V CB -0.701 31.110 31.823 -0.020 0.000 0.658 246 V HN 0.319 nan 8.190 nan 0.000 0.455 247 R N -1.278 119.271 120.500 0.082 0.000 2.093 247 R HA -0.128 4.212 4.340 0.000 0.000 0.224 247 R C 2.361 178.749 176.300 0.147 0.000 1.101 247 R CA 1.157 57.308 56.100 0.085 0.000 0.979 247 R CB -0.368 29.977 30.300 0.074 0.000 0.877 247 R HN 0.597 nan 8.270 nan 0.000 0.441 248 Y N 1.107 121.446 120.300 0.065 0.000 2.114 248 Y HA -0.200 4.350 4.550 0.000 0.000 0.284 248 Y C 1.595 177.560 175.900 0.108 0.000 1.143 248 Y CA 1.706 59.866 58.100 0.099 0.000 1.135 248 Y CB -0.373 38.174 38.460 0.145 0.000 0.980 248 Y HN -0.006 nan 8.280 nan 0.000 0.499 249 L N -0.028 121.250 121.223 0.092 0.000 1.994 249 L HA -0.264 4.077 4.340 0.000 0.000 0.208 249 L C 2.436 179.281 176.870 -0.041 0.000 1.071 249 L CA 1.826 56.652 54.840 -0.024 0.000 0.745 249 L CB -0.914 41.207 42.059 0.103 0.000 0.892 249 L HN 0.223 nan 8.230 nan 0.000 0.431 250 Q N -0.933 118.867 119.800 0.000 0.000 2.515 250 Q HA -0.155 4.185 4.340 0.000 0.000 0.215 250 Q C 1.678 177.672 176.000 -0.010 0.000 0.983 250 Q CA 0.731 56.530 55.803 -0.006 0.000 0.905 250 Q CB -0.147 28.590 28.738 -0.001 0.000 0.961 250 Q HN 0.556 nan 8.270 nan 0.000 0.503 251 C N -0.400 118.887 119.300 -0.023 0.000 2.884 251 C HA 0.349 4.809 4.460 0.000 0.000 0.287 251 C C 1.274 176.231 174.990 -0.055 0.000 1.310 251 C CA 0.147 59.154 59.018 -0.019 0.000 1.725 251 C CB -0.438 27.311 27.740 0.016 0.000 2.060 251 C HN 0.703 nan 8.230 nan 0.000 0.618 252 G N 0.965 109.709 108.800 -0.093 0.000 2.142 252 G HA2 -0.065 3.895 3.960 0.000 0.000 0.225 252 G HA3 -0.065 3.895 3.960 0.000 0.000 0.225 252 G C 0.225 175.005 174.900 -0.201 0.000 1.015 252 G CA -0.078 44.956 45.100 -0.111 0.000 0.716 252 G HN 0.782 nan 8.290 nan 0.000 0.508 253 G N -0.238 108.318 108.800 -0.407 0.000 2.355 253 G HA2 0.530 4.490 3.960 0.000 0.000 0.276 253 G HA3 0.530 4.490 3.960 0.000 0.000 0.276 253 G C 0.171 174.786 174.900 -0.475 0.000 1.198 253 G CA 0.738 45.386 45.100 -0.754 0.000 0.876 253 G HN 1.061 nan 8.290 nan 0.000 0.478 254 S N 3.418 118.980 115.700 -0.230 0.000 2.474 254 S HA 0.224 4.695 4.470 0.000 0.000 0.320 254 S C 1.252 175.837 174.600 -0.024 0.000 1.067 254 S CA -0.980 57.146 58.200 -0.124 0.000 1.127 254 S CB 0.019 63.138 63.200 -0.134 0.000 0.971 254 S HN 0.714 nan 8.310 nan 0.000 0.472 255 W N 6.320 127.539 121.300 -0.135 0.000 2.321 255 W HA -0.229 4.431 4.660 0.000 0.000 0.306 255 W C 1.040 177.519 176.519 -0.066 0.000 1.217 255 W CA 1.003 58.200 57.345 -0.246 0.000 1.257 255 W CB -0.635 28.174 29.460 -1.085 0.000 1.145 255 W HN 0.659 nan 8.180 nan 0.000 0.509 256 R N 0.586 120.509 120.500 -0.962 0.000 2.152 256 R HA -0.123 4.217 4.340 0.000 0.000 0.232 256 R C 2.349 178.457 176.300 -0.321 0.000 1.117 256 R CA 1.663 57.154 56.100 -1.015 0.000 0.981 256 R CB -0.333 29.305 30.300 -1.103 0.000 0.870 256 R HN 0.295 nan 8.270 nan 0.000 0.451 257 E N 0.461 120.554 120.200 -0.179 0.000 2.112 257 E HA -0.122 4.228 4.350 0.000 0.000 0.190 257 E C 0.775 177.406 176.600 0.051 0.000 0.979 257 E CA 1.136 57.504 56.400 -0.054 0.000 0.814 257 E CB 0.185 29.860 29.700 -0.043 0.000 0.762 257 E HN 0.326 nan 8.360 nan 0.000 0.460 258 D N -0.284 120.190 120.400 0.123 0.000 2.348 258 D HA -0.088 4.552 4.640 0.000 0.000 0.211 258 D C 1.281 177.698 176.300 0.196 0.000 0.998 258 D CA -0.031 54.068 54.000 0.165 0.000 0.873 258 D CB -0.332 40.591 40.800 0.205 0.000 0.925 258 D HN 0.267 nan 8.370 nan 0.000 0.524 259 W N 1.996 123.350 121.300 0.089 0.000 2.389 259 W HA -0.102 4.558 4.660 0.000 0.000 0.267 259 W C 1.406 177.982 176.519 0.095 0.000 1.219 259 W CA 1.224 58.664 57.345 0.158 0.000 1.189 259 W CB -0.157 29.466 29.460 0.271 0.000 1.129 259 W HN 0.050 nan 8.180 nan 0.000 0.581 260 G N 0.272 109.165 108.800 0.156 0.000 2.990 260 G HA2 -0.140 3.820 3.960 0.000 0.000 0.206 260 G HA3 -0.140 3.820 3.960 0.000 0.000 0.206 260 G C 1.093 175.980 174.900 -0.022 0.000 1.169 260 G CA 0.397 45.538 45.100 0.069 0.000 0.819 260 G HN 0.455 nan 8.290 nan 0.000 0.517 261 Q N -1.788 117.954 119.800 -0.096 0.000 2.579 261 Q HA 0.627 4.967 4.340 0.000 0.000 0.198 261 Q C 0.647 176.520 176.000 -0.211 0.000 0.769 261 Q CA 0.798 56.549 55.803 -0.087 0.000 0.861 261 Q CB 0.432 29.187 28.738 0.028 0.000 1.227 261 Q HN 0.474 nan 8.270 nan 0.000 0.615 281 R N -0.185 120.380 120.500 0.109 0.000 2.766 281 R HA 0.758 5.098 4.340 0.000 0.000 0.270 281 R C -2.944 173.475 176.300 0.199 0.000 1.035 281 R CA -1.296 54.895 56.100 0.151 0.000 0.911 281 R CB -0.102 30.300 30.300 0.170 0.000 1.243 281 R HN 0.395 nan 8.270 nan 0.000 0.460 282 P HA 0.114 nan 4.420 nan 0.000 0.271 282 P C -0.740 176.683 177.300 0.205 0.000 1.233 282 P CA -0.117 63.090 63.100 0.177 0.000 0.789 282 P CB 0.251 32.029 31.700 0.131 0.000 0.951 283 H N 1.686 120.766 119.070 0.018 0.000 2.473 283 H HA 0.184 4.740 4.556 0.000 0.000 0.327 283 H C 1.241 176.465 175.328 -0.172 0.000 1.105 283 H CA -0.556 55.481 56.048 -0.019 0.000 1.280 283 H CB 0.928 30.687 29.762 -0.004 0.000 1.450 283 H HN 0.392 nan 8.280 nan 0.000 0.492 284 I N 3.907 123.985 120.570 -0.820 0.000 2.381 284 I HA -0.255 3.915 4.170 0.000 0.000 0.255 284 I C 2.076 177.899 176.117 -0.491 0.000 1.140 284 I CA 1.821 62.694 61.300 -0.711 0.000 1.404 284 I CB -0.295 37.456 38.000 -0.415 0.000 1.075 284 I HN 0.859 nan 8.210 nan 0.000 0.433 285 G N -0.375 108.054 108.800 -0.618 0.000 2.470 285 G HA2 -0.205 3.755 3.960 0.000 0.000 0.220 285 G HA3 -0.205 3.755 3.960 0.000 0.000 0.220 285 G C 0.861 175.697 174.900 -0.107 0.000 1.121 285 G CA 0.779 45.760 45.100 -0.199 0.000 0.766 285 G HN 0.417 nan 8.290 nan 0.000 0.553 286 D N 0.507 120.838 120.400 -0.115 0.000 2.491 286 D HA 0.154 4.794 4.640 0.000 0.000 0.228 286 D C 0.927 177.158 176.300 -0.115 0.000 1.183 286 D CA 0.280 54.237 54.000 -0.072 0.000 0.827 286 D CB 0.336 41.128 40.800 -0.013 0.000 0.989 286 D HN 0.401 nan 8.370 nan 0.000 0.494 287 T N -3.750 110.711 114.554 -0.156 0.000 2.887 287 T HA 0.398 4.748 4.350 0.000 0.000 0.292 287 T C 1.306 175.901 174.700 -0.175 0.000 1.087 287 T CA -0.742 61.261 62.100 -0.161 0.000 1.009 287 T CB 1.225 69.985 68.868 -0.180 0.000 1.203 287 T HN -0.158 nan 8.240 nan 0.000 0.518 288 L N -0.236 120.821 121.223 -0.276 0.000 2.187 288 L HA -0.026 4.314 4.340 0.000 0.000 0.213 288 L C 2.124 178.891 176.870 -0.171 0.000 1.100 288 L CA 1.352 56.032 54.840 -0.266 0.000 0.765 288 L CB -0.766 41.132 42.059 -0.269 0.000 0.904 288 L HN 0.611 nan 8.230 nan 0.000 0.437 289 F N 0.030 120.047 119.950 0.112 0.000 2.250 289 F HA -0.210 4.317 4.527 0.000 0.000 0.301 289 F C 2.621 178.477 175.800 0.094 0.000 1.077 289 F CA 1.515 59.663 58.000 0.246 0.000 1.348 289 F CB -1.582 37.542 39.000 0.206 0.000 1.040 289 F HN 0.126 nan 8.300 nan 0.000 0.509 290 T N 0.459 115.033 114.554 0.034 0.000 2.759 290 T HA -0.202 4.148 4.350 0.000 0.000 0.269 290 T C 1.933 176.524 174.700 -0.181 0.000 1.042 290 T CA 1.404 63.438 62.100 -0.109 0.000 1.140 290 T CB -0.807 67.980 68.868 -0.135 0.000 0.864 290 T HN 0.330 nan 8.240 nan 0.000 0.455 291 L N -0.681 120.329 121.223 -0.354 0.000 2.551 291 L HA 0.179 4.519 4.340 0.000 0.000 0.228 291 L C 1.285 177.775 176.870 -0.632 0.000 1.153 291 L CA 0.593 55.140 54.840 -0.488 0.000 0.851 291 L CB -0.840 40.841 42.059 -0.631 0.000 0.959 291 L HN 0.136 nan 8.230 nan 0.000 0.451 292 F N -0.075 119.932 119.950 0.095 0.000 2.692 292 F HA 0.173 4.700 4.527 0.000 0.000 0.303 292 F C 1.602 177.589 175.800 0.312 0.000 1.114 292 F CA -0.227 57.859 58.000 0.144 0.000 1.361 292 F CB -0.259 38.819 39.000 0.130 0.000 1.063 292 F HN -0.054 nan 8.300 nan 0.000 0.550 293 R N 1.571 122.196 120.500 0.208 0.000 4.231 293 R HA 0.569 4.909 4.340 0.000 0.000 0.250 293 R C -0.594 175.757 176.300 0.085 0.000 1.600 293 R CA -0.145 56.035 56.100 0.134 0.000 1.523 293 R CB -0.424 29.785 30.300 -0.152 0.000 1.422 293 R HN 0.103 nan 8.270 nan 0.000 0.759 294 A N 2.271 125.155 122.820 0.107 0.000 2.304 294 A HA 0.424 4.744 4.320 0.000 0.000 0.323 294 A C -1.705 175.912 177.584 0.055 0.000 1.195 294 A CA -1.730 50.348 52.037 0.068 0.000 0.826 294 A CB 1.043 20.056 19.000 0.022 0.000 1.184 294 A HN 0.397 nan 8.150 nan 0.000 0.496 295 P HA -0.232 nan 4.420 nan 0.000 0.217 295 P C 0.610 177.940 177.300 0.050 0.000 1.148 295 P CA 1.539 64.669 63.100 0.051 0.000 0.834 295 P CB 0.357 32.083 31.700 0.044 0.000 0.783 296 E N -0.182 120.033 120.200 0.025 0.000 2.204 296 E HA -0.045 4.305 4.350 0.000 0.000 0.194 296 E C 2.047 178.637 176.600 -0.016 0.000 0.989 296 E CA 0.754 57.158 56.400 0.006 0.000 0.824 296 E CB -0.618 29.060 29.700 -0.036 0.000 0.756 296 E HN 0.311 nan 8.360 nan 0.000 0.477 297 L N 0.289 121.455 121.223 -0.094 0.000 2.558 297 L HA 0.154 4.494 4.340 0.000 0.000 0.225 297 L C 0.205 177.175 176.870 0.166 0.000 1.128 297 L CA 0.019 54.748 54.840 -0.184 0.000 0.868 297 L CB -0.123 41.762 42.059 -0.290 0.000 1.006 297 L HN 0.040 nan 8.230 nan 0.000 0.454 298 L N -0.616 120.673 121.223 0.109 0.000 2.334 298 L HA 0.652 4.992 4.340 0.000 0.000 0.273 298 L C 0.459 177.217 176.870 -0.187 0.000 1.013 298 L CA -0.698 54.107 54.840 -0.059 0.000 0.816 298 L CB 1.448 43.518 42.059 0.018 0.000 1.278 298 L HN -0.141 nan 8.230 nan 0.000 0.431 299 A N 2.299 124.746 122.820 -0.622 0.000 2.366 299 A HA 0.355 4.675 4.320 0.000 0.000 0.250 299 A C -1.681 175.847 177.584 -0.094 0.000 1.099 299 A CA -0.916 50.836 52.037 -0.475 0.000 0.794 299 A CB -0.447 18.213 19.000 -0.567 0.000 1.056 299 A HN 0.680 nan 8.150 nan 0.000 0.499 300 P HA -0.132 nan 4.420 nan 0.000 0.224 300 P C 0.674 177.976 177.300 0.004 0.000 1.142 300 P CA 1.630 64.748 63.100 0.029 0.000 0.778 300 P CB 0.072 31.801 31.700 0.048 0.000 0.764 301 N N -2.167 116.519 118.700 -0.024 0.000 2.171 301 N HA 0.065 4.805 4.740 0.000 0.000 0.212 301 N C 1.130 176.632 175.510 -0.013 0.000 1.184 301 N CA 0.708 53.749 53.050 -0.014 0.000 0.888 301 N CB 0.233 38.710 38.487 -0.016 0.000 1.038 301 N HN 0.110 nan 8.380 nan 0.000 0.517 302 G N 0.505 109.287 108.800 -0.030 0.000 2.213 302 G HA2 -0.224 3.736 3.960 0.000 0.000 0.236 302 G HA3 -0.224 3.736 3.960 0.000 0.000 0.236 302 G C -0.481 174.426 174.900 0.011 0.000 0.991 302 G CA 0.100 45.206 45.100 0.010 0.000 0.629 302 G HN 0.440 nan 8.290 nan 0.000 0.517 303 D N 0.824 121.182 120.400 -0.071 0.000 2.425 303 D HA 0.304 4.944 4.640 0.000 0.000 0.247 303 D C 1.133 177.318 176.300 -0.191 0.000 1.147 303 D CA -0.011 53.934 54.000 -0.093 0.000 0.879 303 D CB 0.805 41.529 40.800 -0.126 0.000 1.179 303 D HN 0.307 nan 8.370 nan 0.000 0.456 304 L N 3.397 124.556 121.223 -0.107 0.000 2.499 304 L HA -0.045 4.295 4.340 0.000 0.000 0.273 304 L C 0.243 177.017 176.870 -0.159 0.000 1.195 304 L CA -0.155 54.622 54.840 -0.105 0.000 0.882 304 L CB 0.198 42.138 42.059 -0.199 0.000 1.133 304 L HN 0.336 nan 8.230 nan 0.000 0.483 305 Y N 3.379 123.721 120.300 0.070 0.000 2.578 305 Y HA -0.082 4.468 4.550 0.000 0.000 0.339 305 Y C 1.645 177.360 175.900 -0.309 0.000 1.231 305 Y CA 0.169 58.213 58.100 -0.094 0.000 1.461 305 Y CB 0.197 38.615 38.460 -0.070 0.000 1.323 305 Y HN 0.575 nan 8.280 nan 0.000 0.590 306 N N 0.792 119.293 118.700 -0.333 0.000 2.188 306 N HA -0.139 4.601 4.740 0.000 0.000 0.184 306 N C 1.742 176.567 175.510 -1.141 0.000 1.018 306 N CA 1.417 53.990 53.050 -0.794 0.000 0.858 306 N CB -0.001 37.893 38.487 -0.988 0.000 0.989 306 N HN 0.460 nan 8.380 nan 0.000 0.426 307 V N 0.783 120.117 119.914 -0.965 0.000 2.324 307 V HA -0.238 3.882 4.120 0.000 0.000 0.250 307 V C 1.816 177.537 176.094 -0.621 0.000 1.060 307 V CA 1.654 63.457 62.300 -0.829 0.000 1.042 307 V CB -0.904 30.365 31.823 -0.923 0.000 0.650 307 V HN 0.123 nan 8.190 nan 0.000 0.450 308 F N 0.930 120.760 119.950 -0.201 0.000 2.335 308 F HA 0.277 4.804 4.527 0.000 0.000 0.296 308 F C 2.479 178.147 175.800 -0.219 0.000 1.091 308 F CA 0.462 58.357 58.000 -0.175 0.000 1.399 308 F CB -1.304 37.619 39.000 -0.128 0.000 1.067 308 F HN 0.074 nan 8.300 nan 0.000 0.520 309 A N 0.227 122.978 122.820 -0.116 0.000 1.883 309 A HA -0.178 4.142 4.320 0.000 0.000 0.217 309 A C 2.034 179.708 177.584 0.150 0.000 1.186 309 A CA 1.498 53.540 52.037 0.008 0.000 0.624 309 A CB -1.258 17.712 19.000 -0.049 0.000 0.822 309 A HN 0.451 nan 8.150 nan 0.000 0.444 310 W N -0.396 120.933 121.300 0.050 0.000 2.358 310 W HA -0.064 4.596 4.660 0.000 0.000 0.303 310 W C 2.805 179.333 176.519 0.015 0.000 1.208 310 W CA 0.781 58.146 57.345 0.034 0.000 1.274 310 W CB -1.326 28.122 29.460 -0.019 0.000 1.138 310 W HN 0.462 nan 8.180 nan 0.000 0.515 311 A N 0.211 123.141 122.820 0.182 0.000 1.940 311 A HA -0.162 4.159 4.320 0.000 0.000 0.219 311 A C 2.163 179.737 177.584 -0.016 0.000 1.176 311 A CA 1.520 53.593 52.037 0.061 0.000 0.631 311 A CB -1.000 18.003 19.000 0.005 0.000 0.814 311 A HN 0.250 nan 8.150 nan 0.000 0.446 312 L N -0.724 120.453 121.223 -0.077 0.000 2.141 312 L HA -0.149 4.191 4.340 0.000 0.000 0.209 312 L C 1.953 178.899 176.870 0.126 0.000 1.094 312 L CA 1.140 55.872 54.840 -0.181 0.000 0.763 312 L CB -0.632 41.008 42.059 -0.697 0.000 0.908 312 L HN 0.335 nan 8.230 nan 0.000 0.437 313 D N -0.073 120.507 120.400 0.301 0.000 2.097 313 D HA -0.142 4.498 4.640 0.000 0.000 0.195 313 D C 2.321 178.747 176.300 0.209 0.000 0.989 313 D CA 1.168 55.379 54.000 0.351 0.000 0.827 313 D CB -0.063 40.919 40.800 0.303 0.000 0.966 313 D HN 0.094 nan 8.370 nan 0.000 0.456 314 V N 1.514 121.513 119.914 0.142 0.000 2.255 314 V HA -0.242 3.878 4.120 0.000 0.000 0.247 314 V C 2.549 178.688 176.094 0.075 0.000 1.051 314 V CA 1.235 63.585 62.300 0.084 0.000 1.018 314 V CB -0.607 31.250 31.823 0.056 0.000 0.641 314 V HN 0.140 nan 8.190 nan 0.000 0.445 315 L N 1.207 122.465 121.223 0.058 0.000 1.990 315 L HA -0.176 4.164 4.340 0.000 0.000 0.213 315 L C 2.491 179.420 176.870 0.098 0.000 1.072 315 L CA 2.608 57.466 54.840 0.029 0.000 0.755 315 L CB -1.267 40.761 42.059 -0.052 0.000 0.889 315 L HN 0.239 nan 8.230 nan 0.000 0.432 316 A N -0.831 122.131 122.820 0.237 0.000 1.948 316 A HA -0.295 4.025 4.320 0.000 0.000 0.220 316 A C 2.497 180.186 177.584 0.176 0.000 1.177 316 A CA 2.211 54.443 52.037 0.325 0.000 0.636 316 A CB -0.680 18.612 19.000 0.486 0.000 0.815 316 A HN 0.561 nan 8.150 nan 0.000 0.449 317 K N -0.882 119.596 120.400 0.130 0.000 2.025 317 K HA -0.131 4.189 4.320 0.000 0.000 0.207 317 K C 2.293 178.917 176.600 0.040 0.000 1.049 317 K CA 0.924 57.255 56.287 0.074 0.000 0.933 317 K CB -0.140 32.396 32.500 0.061 0.000 0.714 317 K HN 0.311 nan 8.250 nan 0.000 0.438 318 R N 0.712 121.233 120.500 0.035 0.000 2.091 318 R HA -0.120 4.220 4.340 0.000 0.000 0.238 318 R C 2.317 178.606 176.300 -0.019 0.000 1.136 318 R CA 1.167 57.273 56.100 0.009 0.000 0.959 318 R CB -0.656 29.652 30.300 0.014 0.000 0.856 318 R HN 0.320 nan 8.270 nan 0.000 0.437 319 L N 0.668 121.884 121.223 -0.011 0.000 2.179 319 L HA -0.024 4.316 4.340 0.000 0.000 0.208 319 L C 2.485 179.323 176.870 -0.053 0.000 1.096 319 L CA 0.957 55.772 54.840 -0.041 0.000 0.779 319 L CB -0.462 41.581 42.059 -0.026 0.000 0.922 319 L HN 0.143 nan 8.230 nan 0.000 0.443 320 R N 0.897 121.386 120.500 -0.018 0.000 2.189 320 R HA -0.085 4.255 4.340 0.000 0.000 0.223 320 R C 1.854 178.096 176.300 -0.097 0.000 1.092 320 R CA 1.519 57.600 56.100 -0.032 0.000 0.989 320 R CB -0.857 29.448 30.300 0.007 0.000 0.876 320 R HN 0.329 nan 8.270 nan 0.000 0.457 321 S N -0.601 115.024 115.700 -0.126 0.000 2.556 321 S HA 0.253 4.723 4.470 0.000 0.000 0.216 321 S C 0.667 175.008 174.600 -0.432 0.000 0.970 321 S CA -0.550 57.526 58.200 -0.208 0.000 0.912 321 S CB -0.053 63.088 63.200 -0.099 0.000 0.790 321 S HN 0.174 nan 8.310 nan 0.000 0.504 322 M N 2.500 121.895 119.600 -0.342 0.000 2.233 322 M HA 0.229 4.709 4.480 0.000 0.000 0.350 322 M C -0.677 175.348 176.300 -0.458 0.000 1.176 322 M CA 0.251 55.340 55.300 -0.353 0.000 1.150 322 M CB 0.323 32.780 32.600 -0.238 0.000 1.530 322 M HN 0.279 nan 8.290 nan 0.000 0.459 323 H N 1.046 120.101 119.070 -0.024 0.000 2.504 323 H HA 0.478 5.034 4.556 0.000 0.000 0.322 323 H C -0.896 174.363 175.328 -0.116 0.000 1.055 323 H CA -0.639 55.373 56.048 -0.060 0.000 1.231 323 H CB 1.029 30.855 29.762 0.106 0.000 1.417 323 H HN 0.329 nan 8.280 nan 0.000 0.472 324 V N 4.911 124.662 119.914 -0.271 0.000 2.513 324 V HA 0.383 4.503 4.120 0.000 0.000 0.299 324 V C -0.624 175.116 176.094 -0.590 0.000 1.035 324 V CA -0.657 61.505 62.300 -0.230 0.000 0.889 324 V CB 0.762 32.517 31.823 -0.112 0.000 0.988 324 V HN 0.540 nan 8.190 nan 0.000 0.440 325 F N 3.612 123.605 119.950 0.073 0.000 2.603 325 F HA 0.661 5.188 4.527 0.000 0.000 0.317 325 F C -0.235 175.591 175.800 0.044 0.000 1.066 325 F CA -1.001 57.031 58.000 0.054 0.000 0.941 325 F CB 1.680 40.708 39.000 0.047 0.000 1.291 325 F HN 0.130 nan 8.300 nan 0.000 0.472 326 I N 3.087 123.769 120.570 0.186 0.000 2.404 326 I HA 0.357 4.527 4.170 0.000 0.000 0.293 326 I C -1.128 175.015 176.117 0.043 0.000 0.992 326 I CA -0.710 60.650 61.300 0.101 0.000 1.149 326 I CB 1.688 39.728 38.000 0.066 0.000 1.315 326 I HN 0.351 nan 8.210 nan 0.000 0.446 327 L N 6.015 127.218 121.223 -0.034 0.000 2.319 327 L HA 0.401 4.741 4.340 0.000 0.000 0.281 327 L C -0.334 176.366 176.870 -0.283 0.000 1.005 327 L CA -0.290 54.425 54.840 -0.207 0.000 0.828 327 L CB 1.072 42.901 42.059 -0.384 0.000 1.227 327 L HN 0.406 nan 8.230 nan 0.000 0.415 328 D N 3.108 123.395 120.400 -0.188 0.000 2.346 328 D HA -0.005 4.635 4.640 0.000 0.000 0.260 328 D C 0.388 176.577 176.300 -0.186 0.000 1.252 328 D CA 0.486 54.417 54.000 -0.114 0.000 0.895 328 D CB 0.490 41.258 40.800 -0.052 0.000 1.097 328 D HN 0.466 nan 8.370 nan 0.000 0.489 329 Y N 1.519 121.810 120.300 -0.015 0.000 2.475 329 Y HA 0.005 4.555 4.550 0.000 0.000 0.289 329 Y C 1.145 177.032 175.900 -0.022 0.000 1.121 329 Y CA 0.218 58.301 58.100 -0.027 0.000 1.257 329 Y CB -0.018 38.407 38.460 -0.058 0.000 1.026 329 Y HN 0.407 nan 8.280 nan 0.000 0.555 330 D N 1.896 122.360 120.400 0.107 0.000 2.606 330 D HA 0.046 4.686 4.640 0.000 0.000 0.234 330 D C -0.253 176.072 176.300 0.042 0.000 1.140 330 D CA 0.350 54.390 54.000 0.067 0.000 1.182 330 D CB -0.677 40.153 40.800 0.049 0.000 1.130 330 D HN 0.455 nan 8.370 nan 0.000 0.485 331 Q N -0.553 119.277 119.800 0.049 0.000 3.052 331 Q HA 0.143 4.483 4.340 0.000 0.000 0.309 331 Q C -1.041 174.979 176.000 0.033 0.000 0.876 331 Q CA -1.200 54.620 55.803 0.028 0.000 0.796 331 Q CB -0.217 28.526 28.738 0.007 0.000 1.564 331 Q HN 0.150 nan 8.270 nan 0.000 0.469 332 S N -0.584 115.127 115.700 0.019 0.000 2.573 332 S HA 0.197 4.667 4.470 0.000 0.000 0.277 332 S C -1.884 172.728 174.600 0.020 0.000 1.346 332 S CA -0.209 58.002 58.200 0.018 0.000 1.034 332 S CB 0.483 63.688 63.200 0.008 0.000 0.879 332 S HN 0.548 nan 8.310 nan 0.000 0.528 333 P HA -0.117 nan 4.420 nan 0.000 0.217 333 P C 1.530 178.832 177.300 0.004 0.000 1.148 333 P CA 1.930 65.044 63.100 0.023 0.000 0.828 333 P CB -0.187 31.521 31.700 0.015 0.000 0.783 334 A N -0.285 122.533 122.820 -0.003 0.000 1.855 334 A HA -0.053 4.268 4.320 0.000 0.000 0.215 334 A C 2.505 180.078 177.584 -0.018 0.000 1.191 334 A CA 2.017 54.047 52.037 -0.013 0.000 0.613 334 A CB -1.867 17.126 19.000 -0.011 0.000 0.829 334 A HN 0.259 nan 8.150 nan 0.000 0.442 335 G N -0.551 108.240 108.800 -0.015 0.000 2.491 335 G HA2 -0.321 3.639 3.960 0.000 0.000 0.218 335 G HA3 -0.321 3.639 3.960 0.000 0.000 0.218 335 G C 1.640 176.515 174.900 -0.042 0.000 1.180 335 G CA 1.423 46.509 45.100 -0.024 0.000 0.774 335 G HN 0.528 nan 8.290 nan 0.000 0.562 336 C N 0.176 119.453 119.300 -0.039 0.000 2.388 336 C HA -0.065 4.395 4.460 0.000 0.000 0.277 336 C C 2.861 177.807 174.990 -0.074 0.000 1.210 336 C CA 1.102 60.073 59.018 -0.078 0.000 1.743 336 C CB -0.932 26.802 27.740 -0.010 0.000 2.047 336 C HN 0.528 nan 8.230 nan 0.000 0.458 337 R N 1.147 121.623 120.500 -0.040 0.000 2.103 337 R HA -0.175 4.165 4.340 0.000 0.000 0.242 337 R C 1.609 177.879 176.300 -0.050 0.000 1.142 337 R CA 2.389 58.463 56.100 -0.044 0.000 0.960 337 R CB -0.946 29.331 30.300 -0.038 0.000 0.858 337 R HN 0.500 nan 8.270 nan 0.000 0.439 338 D N 0.107 120.480 120.400 -0.045 0.000 2.087 338 D HA -0.114 4.526 4.640 0.000 0.000 0.192 338 D C 1.852 178.121 176.300 -0.051 0.000 0.993 338 D CA 2.069 56.043 54.000 -0.043 0.000 0.828 338 D CB -0.371 40.408 40.800 -0.035 0.000 0.968 338 D HN 0.362 nan 8.370 nan 0.000 0.448 339 A N 0.666 123.449 122.820 -0.061 0.000 1.873 339 A HA -0.208 4.112 4.320 0.000 0.000 0.218 339 A C 2.129 179.667 177.584 -0.076 0.000 1.193 339 A CA 1.734 53.729 52.037 -0.070 0.000 0.629 339 A CB -1.094 17.850 19.000 -0.093 0.000 0.826 339 A HN 0.319 nan 8.150 nan 0.000 0.447 340 L N -0.622 120.548 121.223 -0.089 0.000 2.089 340 L HA -0.182 4.159 4.340 0.000 0.000 0.213 340 L C 2.102 178.925 176.870 -0.078 0.000 1.079 340 L CA 1.707 56.498 54.840 -0.082 0.000 0.758 340 L CB -0.610 41.408 42.059 -0.068 0.000 0.891 340 L HN 0.315 nan 8.230 nan 0.000 0.433 341 L N -0.923 120.259 121.223 -0.068 0.000 2.056 341 L HA -0.143 4.197 4.340 0.000 0.000 0.207 341 L C 2.665 179.493 176.870 -0.070 0.000 1.078 341 L CA 1.363 56.164 54.840 -0.066 0.000 0.749 341 L CB -1.431 40.597 42.059 -0.053 0.000 0.901 341 L HN 0.412 nan 8.230 nan 0.000 0.433 342 Q N -0.075 119.688 119.800 -0.062 0.000 2.045 342 Q HA -0.203 4.137 4.340 0.000 0.000 0.206 342 Q C 2.391 178.346 176.000 -0.075 0.000 0.991 342 Q CA 1.370 57.140 55.803 -0.055 0.000 0.851 342 Q CB -0.607 28.107 28.738 -0.040 0.000 0.911 342 Q HN 0.467 nan 8.270 nan 0.000 0.418 343 L N 0.675 121.840 121.223 -0.096 0.000 2.129 343 L HA -0.225 4.115 4.340 0.000 0.000 0.212 343 L C 2.323 179.020 176.870 -0.288 0.000 1.087 343 L CA 1.437 56.177 54.840 -0.167 0.000 0.757 343 L CB -0.899 41.056 42.059 -0.172 0.000 0.896 343 L HN 0.245 nan 8.230 nan 0.000 0.434 344 T N -0.865 113.562 114.554 -0.211 0.000 2.822 344 T HA -0.196 4.154 4.350 0.000 0.000 0.270 344 T C 2.010 176.611 174.700 -0.164 0.000 1.064 344 T CA 1.578 63.560 62.100 -0.197 0.000 1.131 344 T CB -0.305 68.491 68.868 -0.121 0.000 0.858 344 T HN 0.611 nan 8.240 nan 0.000 0.483 345 S N 0.925 116.553 115.700 -0.120 0.000 2.428 345 S HA 0.090 4.560 4.470 0.000 0.000 0.230 345 S C 2.151 176.718 174.600 -0.054 0.000 1.014 345 S CA 0.671 58.829 58.200 -0.069 0.000 0.957 345 S CB -0.450 62.729 63.200 -0.036 0.000 0.784 345 S HN 0.543 nan 8.310 nan 0.000 0.499 346 G N 0.472 109.225 108.800 -0.078 0.000 3.189 346 G HA2 0.398 4.358 3.960 0.000 0.000 0.225 346 G HA3 0.398 4.358 3.960 0.000 0.000 0.225 346 G C 0.236 175.141 174.900 0.008 0.000 1.159 346 G CA -0.510 44.603 45.100 0.022 0.000 0.763 346 G HN 0.379 nan 8.290 nan 0.000 0.549 347 M N 0.960 120.457 119.600 -0.170 0.000 2.250 347 M HA 0.276 4.756 4.480 0.000 0.000 0.344 347 M C -0.268 176.002 176.300 -0.051 0.000 1.150 347 M CA -0.344 54.865 55.300 -0.152 0.000 1.147 347 M CB 2.194 34.614 32.600 -0.301 0.000 1.498 347 M HN -0.240 nan 8.290 nan 0.000 0.461 348 V N 3.802 123.701 119.914 -0.025 0.000 2.432 348 V HA 0.140 4.260 4.120 0.000 0.000 0.271 348 V C 0.227 176.318 176.094 -0.006 0.000 1.046 348 V CA -0.464 61.803 62.300 -0.056 0.000 0.945 348 V CB 0.616 32.344 31.823 -0.159 0.000 0.992 348 V HN 0.822 nan 8.190 nan 0.000 0.471 349 Q N 3.446 123.226 119.800 -0.033 0.000 2.240 349 Q HA 0.824 5.164 4.340 0.000 0.000 0.260 349 Q C -0.410 175.555 176.000 -0.059 0.000 1.018 349 Q CA -0.806 54.979 55.803 -0.031 0.000 0.898 349 Q CB 2.139 30.846 28.738 -0.052 0.000 1.301 349 Q HN 0.697 nan 8.270 nan 0.000 0.469 350 T N -3.013 111.513 114.554 -0.047 0.000 2.896 350 T HA 0.387 4.737 4.350 0.000 0.000 0.297 350 T C -0.994 173.679 174.700 -0.044 0.000 1.108 350 T CA -0.797 61.266 62.100 -0.063 0.000 1.004 350 T CB 1.095 69.987 68.868 0.041 0.000 1.159 350 T HN 0.624 nan 8.240 nan 0.000 0.499 351 H N 0.510 119.609 119.070 0.049 0.000 2.690 351 H HA 0.489 5.045 4.556 0.000 0.000 0.314 351 H C 0.746 176.105 175.328 0.051 0.000 1.069 351 H CA -0.838 55.234 56.048 0.041 0.000 1.436 351 H CB 0.963 30.745 29.762 0.035 0.000 1.462 351 H HN 0.683 nan 8.280 nan 0.000 0.511 352 V N 1.965 121.986 119.914 0.178 0.000 2.843 352 V HA -0.044 4.077 4.120 0.000 0.000 0.305 352 V C 1.248 177.408 176.094 0.111 0.000 1.065 352 V CA -0.295 62.080 62.300 0.126 0.000 1.116 352 V CB 1.232 33.102 31.823 0.078 0.000 0.968 352 V HN 0.844 nan 8.190 nan 0.000 0.487 353 T N 2.816 117.438 114.554 0.113 0.000 3.007 353 T HA 0.061 4.412 4.350 0.000 0.000 0.270 353 T C 0.688 175.420 174.700 0.054 0.000 1.107 353 T CA 1.687 63.842 62.100 0.092 0.000 1.118 353 T CB -0.376 68.563 68.868 0.119 0.000 0.889 353 T HN 1.150 nan 8.240 nan 0.000 0.506 354 T N -2.576 111.997 114.554 0.033 0.000 2.769 354 T HA 0.382 4.732 4.350 0.000 0.000 0.306 354 T C -2.586 172.105 174.700 -0.016 0.000 1.400 354 T CA -1.292 60.811 62.100 0.005 0.000 1.007 354 T CB 1.345 70.214 68.868 0.002 0.000 1.392 354 T HN -0.349 nan 8.240 nan 0.000 0.500 355 P HA 0.065 nan 4.420 nan 0.000 0.214 355 P C 1.746 179.023 177.300 -0.040 0.000 1.162 355 P CA 1.353 64.439 63.100 -0.023 0.000 0.879 355 P CB -0.428 31.261 31.700 -0.019 0.000 0.786 356 G N -1.118 107.651 108.800 -0.052 0.000 2.776 356 G HA2 -0.134 3.826 3.960 0.000 0.000 0.209 356 G HA3 -0.134 3.826 3.960 0.000 0.000 0.209 356 G C 1.543 176.354 174.900 -0.147 0.000 1.145 356 G CA 0.289 45.343 45.100 -0.077 0.000 0.791 356 G HN 0.162 nan 8.290 nan 0.000 0.530 357 S N 0.334 115.933 115.700 -0.168 0.000 2.356 357 S HA -0.091 4.379 4.470 0.000 0.000 0.223 357 S C 2.348 176.829 174.600 -0.199 0.000 1.032 357 S CA 0.530 58.548 58.200 -0.304 0.000 1.005 357 S CB -0.125 62.987 63.200 -0.147 0.000 0.867 357 S HN 0.275 nan 8.310 nan 0.000 0.449 358 I N 1.979 122.499 120.570 -0.084 0.000 2.069 358 I HA -0.150 4.020 4.170 0.000 0.000 0.237 358 I C -0.763 175.326 176.117 -0.046 0.000 1.053 358 I CA 1.789 63.065 61.300 -0.041 0.000 1.311 358 I CB -2.725 35.263 38.000 -0.020 0.000 1.030 358 I HN 0.200 nan 8.210 nan 0.000 0.398 359 P HA -0.102 nan 4.420 nan 0.000 0.218 359 P C 1.712 178.991 177.300 -0.035 0.000 1.148 359 P CA 1.627 64.706 63.100 -0.036 0.000 0.822 359 P CB -0.143 31.537 31.700 -0.033 0.000 0.784 360 T N -0.536 113.974 114.554 -0.072 0.000 2.746 360 T HA -0.110 4.241 4.350 0.000 0.000 0.267 360 T C 1.749 176.459 174.700 0.016 0.000 1.039 360 T CA 1.072 63.140 62.100 -0.053 0.000 1.142 360 T CB -0.836 67.922 68.868 -0.183 0.000 0.866 360 T HN 0.088 nan 8.240 nan 0.000 0.444 361 I N 0.642 121.218 120.570 0.011 0.000 2.179 361 I HA -0.208 3.962 4.170 0.000 0.000 0.242 361 I C 2.791 178.926 176.117 0.031 0.000 1.088 361 I CA 0.828 62.173 61.300 0.075 0.000 1.357 361 I CB -0.634 37.413 38.000 0.077 0.000 1.051 361 I HN 0.323 nan 8.210 nan 0.000 0.409 362 C N 1.166 120.467 119.300 0.001 0.000 2.385 362 C HA -0.255 4.205 4.460 0.000 0.000 0.275 362 C C 2.408 177.402 174.990 0.006 0.000 1.207 362 C CA 1.728 60.740 59.018 -0.010 0.000 1.760 362 C CB -1.122 26.610 27.740 -0.013 0.000 2.051 362 C HN 0.532 nan 8.230 nan 0.000 0.467 363 D N -0.074 120.338 120.400 0.019 0.000 2.178 363 D HA -0.081 4.559 4.640 0.000 0.000 0.202 363 D C 1.981 178.315 176.300 0.056 0.000 0.974 363 D CA 0.449 54.469 54.000 0.033 0.000 0.841 363 D CB -0.357 40.460 40.800 0.029 0.000 0.953 363 D HN 0.493 nan 8.370 nan 0.000 0.478 364 L N 0.320 121.586 121.223 0.072 0.000 1.994 364 L HA -0.195 4.145 4.340 0.000 0.000 0.208 364 L C 2.133 179.069 176.870 0.110 0.000 1.071 364 L CA 1.590 56.492 54.840 0.105 0.000 0.745 364 L CB -0.298 41.834 42.059 0.122 0.000 0.892 364 L HN 0.053 nan 8.230 nan 0.000 0.431 365 A N 0.204 123.049 122.820 0.042 0.000 1.865 365 A HA -0.259 4.061 4.320 0.000 0.000 0.217 365 A C 2.344 179.959 177.584 0.052 0.000 1.191 365 A CA 1.988 54.014 52.037 -0.019 0.000 0.623 365 A CB -0.690 18.246 19.000 -0.106 0.000 0.826 365 A HN 0.505 nan 8.150 nan 0.000 0.444 366 R N -1.169 119.356 120.500 0.042 0.000 2.075 366 R HA -0.084 4.256 4.340 0.000 0.000 0.232 366 R C 2.251 178.595 176.300 0.074 0.000 1.126 366 R CA 1.780 57.910 56.100 0.050 0.000 0.963 366 R CB -0.759 29.559 30.300 0.030 0.000 0.858 366 R HN 0.574 nan 8.270 nan 0.000 0.435 367 T N 0.971 115.573 114.554 0.079 0.000 2.867 367 T HA -0.142 4.208 4.350 0.000 0.000 0.268 367 T C 1.304 176.052 174.700 0.081 0.000 1.057 367 T CA 1.080 63.219 62.100 0.067 0.000 1.136 367 T CB -0.254 68.651 68.868 0.062 0.000 0.874 367 T HN 0.169 nan 8.240 nan 0.000 0.466 368 F N 2.440 122.376 119.950 -0.023 0.000 2.039 368 F HA 0.109 4.637 4.527 0.000 0.000 0.294 368 F C 2.533 178.300 175.800 -0.055 0.000 1.130 368 F CA 1.004 58.980 58.000 -0.039 0.000 1.189 368 F CB -1.003 37.976 39.000 -0.035 0.000 0.983 368 F HN 0.131 nan 8.300 nan 0.000 0.471 369 A N 0.993 124.040 122.820 0.379 0.000 1.903 369 A HA -0.331 3.989 4.320 0.000 0.000 0.219 369 A C 2.446 180.058 177.584 0.047 0.000 1.191 369 A CA 2.373 54.536 52.037 0.210 0.000 0.638 369 A CB -1.159 17.917 19.000 0.128 0.000 0.823 369 A HN 0.560 nan 8.150 nan 0.000 0.451 370 R N -0.560 119.958 120.500 0.030 0.000 2.096 370 R HA -0.150 4.190 4.340 0.000 0.000 0.235 370 R C 2.149 178.420 176.300 -0.049 0.000 1.127 370 R CA 1.867 57.964 56.100 -0.004 0.000 0.968 370 R CB -0.201 30.103 30.300 0.007 0.000 0.861 370 R HN 0.750 nan 8.270 nan 0.000 0.440 371 E N -0.664 119.477 120.200 -0.098 0.000 2.162 371 E HA -0.032 4.318 4.350 0.000 0.000 0.193 371 E C 1.819 178.300 176.600 -0.198 0.000 0.953 371 E CA 0.400 56.722 56.400 -0.130 0.000 0.849 371 E CB 0.204 29.828 29.700 -0.128 0.000 0.810 371 E HN 0.324 nan 8.360 nan 0.000 0.470 372 M N 0.199 119.585 119.600 -0.357 0.000 2.657 372 M HA 0.193 4.673 4.480 0.000 0.000 0.262 372 M C 1.121 177.239 176.300 -0.302 0.000 1.213 372 M CA 0.406 55.450 55.300 -0.427 0.000 1.182 372 M CB 0.555 32.659 32.600 -0.828 0.000 1.303 372 M HN 0.009 nan 8.290 nan 0.000 0.501 373 G N 1.617 110.288 108.800 -0.215 0.000 2.321 373 G HA2 0.039 3.999 3.960 0.000 0.000 0.237 373 G HA3 0.039 3.999 3.960 0.000 0.000 0.237 373 G C -0.571 174.295 174.900 -0.057 0.000 1.282 373 G CA 0.063 45.125 45.100 -0.064 0.000 0.886 373 G HN 0.377 nan 8.290 nan 0.000 0.528 374 E N 0.000 120.180 120.200 -0.033 0.000 2.725 374 E HA 0.000 4.350 4.350 0.000 0.000 0.291 374 E CA 0.000 56.391 56.400 -0.015 0.000 0.976 374 E CB 0.000 29.686 29.700 -0.023 0.000 0.812 374 E HN 0.000 nan 8.360 nan 0.000 0.440