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 1ki4_1_B DATA FIRST_RESID 46 DATA SEQUENCE MPTLLRVYID GPHGMGKTTT TQLLVALGXX XDIVYVPEPM TYWRVLGASE DATA SEQUENCE TIANIYTTQH RLDQGEISAG DAAVVMTSAQ ITMGMPYAVT DAVLAPHIGG DATA SEQUENCE EAGXXXXXPP ALTLIFDRHP IAALLCYPAA RYLMGSMTPQ AVLAFVALIP DATA SEQUENCE PTLPGTNIVL GALPEDRHID RLAKRQRPGE RLDLAMLAAI RRVYGLLANT DATA SEQUENCE VRYLQCGGSW REDWGQLSXX XXXXXXXXXX XXAGPRPHIG 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 0.000 176.413 176.300 0.189 0.000 1.140 46 M CA 0.000 55.367 55.300 0.112 0.000 0.988 46 M CB 0.000 32.633 32.600 0.054 0.000 1.302 47 P HA 0.660 nan 4.420 nan 0.000 0.274 47 P C -0.150 177.208 177.300 0.097 0.000 1.237 47 P CA 0.415 63.571 63.100 0.093 0.000 0.793 47 P CB 0.898 32.632 31.700 0.057 0.000 0.977 48 T N -0.957 113.606 114.554 0.016 0.000 2.938 48 T HA 0.690 5.040 4.350 0.000 0.000 0.285 48 T C -0.513 174.173 174.700 -0.023 0.000 1.028 48 T CA -0.824 61.240 62.100 -0.060 0.000 1.005 48 T CB 1.357 70.145 68.868 -0.134 0.000 1.157 48 T HN 0.374 nan 8.240 nan 0.000 0.550 49 L N 0.397 121.605 121.223 -0.025 0.000 2.409 49 L HA 0.747 5.087 4.340 0.000 0.000 0.262 49 L C -1.840 175.032 176.870 0.003 0.000 0.992 49 L CA -1.075 53.766 54.840 0.001 0.000 0.817 49 L CB 2.178 44.257 42.059 0.034 0.000 1.350 49 L HN 0.787 nan 8.230 nan 0.000 0.411 50 L N 4.596 125.821 121.223 0.004 0.000 2.406 50 L HA 0.574 4.914 4.340 0.000 0.000 0.270 50 L C -1.129 175.757 176.870 0.026 0.000 0.982 50 L CA -0.353 54.491 54.840 0.007 0.000 0.843 50 L CB 1.409 43.453 42.059 -0.024 0.000 1.225 50 L HN 0.786 nan 8.230 nan 0.000 0.412 51 R N 3.650 124.196 120.500 0.077 0.000 2.346 51 R HA 0.745 5.085 4.340 0.000 0.000 0.311 51 R C -1.186 175.162 176.300 0.081 0.000 0.983 51 R CA -0.613 55.552 56.100 0.109 0.000 0.880 51 R CB 2.366 32.779 30.300 0.188 0.000 1.100 51 R HN 0.422 nan 8.270 nan 0.000 0.453 52 V N 4.417 124.348 119.914 0.029 0.000 2.612 52 V HA 0.288 4.408 4.120 0.000 0.000 0.301 52 V C -1.418 174.714 176.094 0.064 0.000 1.059 52 V CA -0.885 61.454 62.300 0.065 0.000 0.886 52 V CB 1.599 33.433 31.823 0.018 0.000 1.007 52 V HN 0.638 nan 8.190 nan 0.000 0.426 53 Y N 4.901 125.364 120.300 0.272 0.000 2.331 53 Y HA 0.653 5.203 4.550 0.000 0.000 0.338 53 Y C -0.051 175.992 175.900 0.238 0.000 0.976 53 Y CA -0.790 57.490 58.100 0.301 0.000 1.137 53 Y CB 1.590 40.215 38.460 0.275 0.000 1.172 53 Y HN 0.468 nan 8.280 nan 0.000 0.478 54 I N 4.170 124.953 120.570 0.354 0.000 2.307 54 I HA 0.250 4.421 4.170 0.000 0.000 0.289 54 I C -0.117 176.144 176.117 0.240 0.000 1.021 54 I CA 0.056 61.518 61.300 0.270 0.000 1.224 54 I CB 0.378 38.526 38.000 0.246 0.000 1.376 54 I HN 0.596 nan 8.210 nan 0.000 0.470 55 D N 3.470 123.972 120.400 0.170 0.000 2.585 55 D HA 0.872 5.512 4.640 0.000 0.000 0.254 55 D C -0.157 176.021 176.300 -0.204 0.000 1.067 55 D CA -0.132 53.908 54.000 0.066 0.000 1.090 55 D CB 2.594 43.493 40.800 0.165 0.000 1.408 55 D HN 0.628 nan 8.370 nan 0.000 0.554 56 G N -0.014 108.395 108.800 -0.652 0.000 2.359 56 G HA2 0.083 4.044 3.960 0.000 0.000 0.303 56 G HA3 0.083 4.044 3.960 0.000 0.000 0.303 56 G C -3.050 171.407 174.900 -0.739 0.000 1.293 56 G CA -1.017 43.416 45.100 -1.113 0.000 0.964 56 G HN 0.326 nan 8.290 nan 0.000 0.531 57 P HA 0.284 nan 4.420 nan 0.000 0.268 57 P C 0.051 177.393 177.300 0.070 0.000 1.208 57 P CA 0.154 63.241 63.100 -0.021 0.000 0.777 57 P CB 0.055 31.810 31.700 0.092 0.000 0.875 58 H N -0.352 118.862 119.070 0.240 0.000 2.671 58 H HA 0.476 5.032 4.556 0.000 0.000 0.372 58 H C 1.224 176.703 175.328 0.253 0.000 1.227 58 H CA -0.295 55.873 56.048 0.199 0.000 1.426 58 H CB -0.197 29.699 29.762 0.224 0.000 1.480 58 H HN 0.730 nan 8.280 nan 0.000 0.611 59 G N 0.884 109.815 108.800 0.218 0.000 2.137 59 G HA2 -0.279 3.681 3.960 0.000 0.000 0.237 59 G HA3 -0.279 3.681 3.960 0.000 0.000 0.237 59 G C 0.495 175.368 174.900 -0.045 0.000 1.002 59 G CA 0.437 45.640 45.100 0.173 0.000 0.702 59 G HN 0.632 nan 8.290 nan 0.000 0.515 60 M N -0.450 119.007 119.600 -0.239 0.000 2.367 60 M HA 0.355 4.836 4.480 0.000 0.000 0.256 60 M C 1.735 177.863 176.300 -0.287 0.000 1.091 60 M CA 1.073 56.101 55.300 -0.453 0.000 1.049 60 M CB 0.760 32.900 32.600 -0.767 0.000 1.406 60 M HN 1.213 nan 8.290 nan 0.000 0.498 61 G N 1.487 110.194 108.800 -0.155 0.000 2.141 61 G HA2 -0.206 3.754 3.960 0.000 0.000 0.195 61 G HA3 -0.206 3.754 3.960 0.000 0.000 0.195 61 G C 0.574 175.501 174.900 0.045 0.000 1.012 61 G CA 0.192 45.295 45.100 0.004 0.000 0.696 61 G HN 0.400 nan 8.290 nan 0.000 0.508 62 K N -0.128 120.223 120.400 -0.082 0.000 2.026 62 K HA -0.085 4.235 4.320 0.000 0.000 0.208 62 K C 2.926 179.614 176.600 0.147 0.000 1.048 62 K CA 2.050 58.357 56.287 0.034 0.000 0.929 62 K CB -0.388 32.092 32.500 -0.033 0.000 0.713 62 K HN 0.593 nan 8.250 nan 0.000 0.439 63 T N -0.686 113.955 114.554 0.144 0.000 2.746 63 T HA -0.158 4.193 4.350 0.000 0.000 0.267 63 T C 2.060 176.819 174.700 0.099 0.000 1.039 63 T CA 1.907 64.119 62.100 0.188 0.000 1.142 63 T CB -0.824 68.166 68.868 0.204 0.000 0.866 63 T HN 0.068 nan 8.240 nan 0.000 0.444 64 T N 2.748 117.348 114.554 0.077 0.000 2.555 64 T HA -0.175 4.175 4.350 0.000 0.000 0.264 64 T C 2.447 177.144 174.700 -0.005 0.000 1.083 64 T CA 2.787 64.907 62.100 0.032 0.000 1.179 64 T CB -1.337 67.561 68.868 0.050 0.000 0.863 64 T HN 0.821 nan 8.240 nan 0.000 0.412 65 T N 1.658 116.239 114.554 0.045 0.000 2.699 65 T HA -0.217 4.134 4.350 0.000 0.000 0.268 65 T C 2.229 176.905 174.700 -0.040 0.000 1.036 65 T CA 2.213 64.324 62.100 0.017 0.000 1.147 65 T CB -1.516 67.392 68.868 0.068 0.000 0.862 65 T HN 0.635 nan 8.240 nan 0.000 0.446 66 T N 0.581 115.117 114.554 -0.031 0.000 2.720 66 T HA -0.217 4.133 4.350 0.000 0.000 0.268 66 T C 2.106 176.592 174.700 -0.357 0.000 1.037 66 T CA 1.460 63.490 62.100 -0.117 0.000 1.144 66 T CB -0.657 68.216 68.868 0.008 0.000 0.864 66 T HN 0.512 nan 8.240 nan 0.000 0.444 67 Q N 0.581 120.117 119.800 -0.440 0.000 2.016 67 Q HA 0.065 4.405 4.340 0.000 0.000 0.200 67 Q C 2.569 178.420 176.000 -0.247 0.000 0.978 67 Q CA 1.302 56.819 55.803 -0.477 0.000 0.833 67 Q CB -0.413 28.126 28.738 -0.331 0.000 0.895 67 Q HN 0.496 nan 8.270 nan 0.000 0.427 68 L N 0.413 121.544 121.223 -0.154 0.000 1.978 68 L HA -0.281 4.059 4.340 0.000 0.000 0.218 68 L C 2.545 179.354 176.870 -0.103 0.000 1.075 68 L CA 1.265 56.046 54.840 -0.099 0.000 0.767 68 L CB -0.676 41.344 42.059 -0.064 0.000 0.890 68 L HN 0.311 nan 8.230 nan 0.000 0.434 69 L N -0.543 120.617 121.223 -0.105 0.000 2.081 69 L HA -0.198 4.143 4.340 0.000 0.000 0.212 69 L C 2.230 179.039 176.870 -0.102 0.000 1.080 69 L CA 1.497 56.282 54.840 -0.092 0.000 0.754 69 L CB -0.226 41.783 42.059 -0.082 0.000 0.893 69 L HN -0.036 nan 8.230 nan 0.000 0.433 70 V N -0.427 119.400 119.914 -0.145 0.000 2.871 70 V HA -0.060 4.060 4.120 0.000 0.000 0.256 70 V C 2.409 178.441 176.094 -0.104 0.000 1.082 70 V CA 1.099 63.318 62.300 -0.135 0.000 1.105 70 V CB -0.633 31.067 31.823 -0.206 0.000 0.713 70 V HN 0.569 nan 8.190 nan 0.000 0.473 71 A N -0.896 121.862 122.820 -0.103 0.000 2.235 71 A HA 0.244 4.565 4.320 0.000 0.000 0.208 71 A C 1.046 178.596 177.584 -0.058 0.000 1.172 71 A CA 0.718 52.710 52.037 -0.075 0.000 0.786 71 A CB -0.207 18.749 19.000 -0.072 0.000 0.804 71 A HN 0.397 nan 8.150 nan 0.000 0.479 72 L N -2.077 119.110 121.223 -0.059 0.000 2.783 72 L HA 0.893 5.233 4.340 0.000 0.000 0.205 72 L C 0.934 177.776 176.870 -0.046 0.000 1.985 72 L CA 0.531 55.342 54.840 -0.048 0.000 2.546 72 L CB -0.333 41.697 42.059 -0.049 0.000 2.829 72 L HN 0.268 nan 8.230 nan 0.000 0.614 78 I N 1.281 121.821 120.570 -0.050 0.000 2.571 78 I HA 0.503 4.673 4.170 0.000 0.000 0.286 78 I C -1.888 174.194 176.117 -0.058 0.000 1.134 78 I CA -0.605 60.660 61.300 -0.058 0.000 1.052 78 I CB 1.734 39.700 38.000 -0.056 0.000 1.237 78 I HN -0.174 nan 8.210 nan 0.000 0.435 79 V N 7.169 127.036 119.914 -0.078 0.000 2.914 79 V HA 0.469 4.589 4.120 0.000 0.000 0.314 79 V C -1.129 174.923 176.094 -0.070 0.000 1.084 79 V CA -0.675 61.584 62.300 -0.070 0.000 0.963 79 V CB 2.153 33.915 31.823 -0.101 0.000 1.025 79 V HN 0.601 nan 8.190 nan 0.000 0.432 80 Y N 2.601 122.783 120.300 -0.197 0.000 2.457 80 Y HA 0.754 5.304 4.550 0.000 0.000 0.333 80 Y C -0.479 175.253 175.900 -0.280 0.000 1.119 80 Y CA -1.316 56.651 58.100 -0.221 0.000 1.143 80 Y CB 1.991 40.377 38.460 -0.122 0.000 1.230 80 Y HN 0.291 nan 8.280 nan 0.000 0.469 81 V N 7.791 127.273 119.914 -0.720 0.000 2.439 81 V HA 0.318 4.438 4.120 0.000 0.000 0.277 81 V C -2.280 173.260 176.094 -0.923 0.000 1.008 81 V CA -1.575 60.251 62.300 -0.790 0.000 0.846 81 V CB 1.045 32.319 31.823 -0.915 0.000 1.031 81 V HN 0.693 nan 8.190 nan 0.000 0.441 82 P HA 0.235 nan 4.420 nan 0.000 0.286 82 P C -0.242 176.949 177.300 -0.182 0.000 1.293 82 P CA -0.352 62.358 63.100 -0.651 0.000 0.770 82 P CB 1.307 32.776 31.700 -0.385 0.000 1.206 83 E N 0.709 120.863 120.200 -0.076 0.000 2.313 83 E HA 0.155 4.505 4.350 0.000 0.000 0.276 83 E C -1.656 174.714 176.600 -0.384 0.000 1.031 83 E CA -1.771 54.572 56.400 -0.094 0.000 0.857 83 E CB 0.376 30.097 29.700 0.036 0.000 1.040 83 E HN 0.332 nan 8.360 nan 0.000 0.408 84 P HA 0.018 nan 4.420 nan 0.000 0.218 84 P C 0.663 177.271 177.300 -1.154 0.000 1.793 84 P CA 0.101 62.714 63.100 -0.812 0.000 0.941 84 P CB 0.147 31.432 31.700 -0.692 0.000 1.919 85 M N 0.114 119.185 119.600 -0.881 0.000 2.144 85 M HA -0.122 4.358 4.480 0.000 0.000 0.260 85 M C 1.439 177.639 176.300 -0.168 0.000 1.067 85 M CA 1.921 56.966 55.300 -0.425 0.000 1.095 85 M CB -1.444 31.097 32.600 -0.099 0.000 1.365 85 M HN 0.100 nan 8.290 nan 0.000 0.406 86 T N -0.930 113.510 114.554 -0.190 0.000 2.929 86 T HA -0.183 4.167 4.350 0.000 0.000 0.271 86 T C 1.457 176.120 174.700 -0.062 0.000 1.085 86 T CA 1.009 63.049 62.100 -0.100 0.000 1.125 86 T CB -0.364 68.434 68.868 -0.117 0.000 0.874 86 T HN 0.410 nan 8.240 nan 0.000 0.494 87 Y N 0.108 120.273 120.300 -0.225 0.000 2.243 87 Y HA -0.053 4.497 4.550 0.000 0.000 0.293 87 Y C 1.848 177.809 175.900 0.100 0.000 1.124 87 Y CA 0.941 58.972 58.100 -0.114 0.000 1.159 87 Y CB -0.115 38.224 38.460 -0.201 0.000 1.008 87 Y HN 0.193 nan 8.280 nan 0.000 0.527 88 W N 0.505 121.898 121.300 0.155 0.000 2.388 88 W HA -0.030 4.630 4.660 0.000 0.000 0.294 88 W C 2.172 178.693 176.519 0.003 0.000 1.212 88 W CA 0.792 58.194 57.345 0.094 0.000 1.271 88 W CB -0.813 28.713 29.460 0.110 0.000 1.126 88 W HN 0.063 nan 8.180 nan 0.000 0.535 89 R N -0.662 119.961 120.500 0.206 0.000 2.173 89 R HA 0.075 4.415 4.340 0.000 0.000 0.208 89 R C 1.466 177.781 176.300 0.024 0.000 1.035 89 R CA 0.950 57.110 56.100 0.100 0.000 1.004 89 R CB 0.116 30.464 30.300 0.080 0.000 0.917 89 R HN 0.147 nan 8.270 nan 0.000 0.462 90 V N -0.557 119.343 119.914 -0.024 0.000 3.629 90 V HA -0.007 4.113 4.120 0.000 0.000 0.194 90 V C 2.033 178.040 176.094 -0.145 0.000 1.343 90 V CA -0.020 62.240 62.300 -0.068 0.000 1.292 90 V CB -0.484 31.305 31.823 -0.057 0.000 1.287 90 V HN -0.027 nan 8.190 nan 0.000 0.554 91 L N 1.425 122.521 121.223 -0.212 0.000 1.956 91 L HA -0.099 4.241 4.340 0.000 0.000 0.216 91 L C 2.586 179.144 176.870 -0.520 0.000 1.073 91 L CA 2.500 57.151 54.840 -0.316 0.000 0.762 91 L CB -1.221 40.683 42.059 -0.258 0.000 0.889 91 L HN 0.546 nan 8.230 nan 0.000 0.433 92 G N -1.207 106.938 108.800 -1.090 0.000 2.394 92 G HA2 0.284 4.245 3.960 0.000 0.000 0.215 92 G HA3 0.284 4.245 3.960 0.000 0.000 0.215 92 G C 0.453 175.169 174.900 -0.307 0.000 1.165 92 G CA 0.744 45.290 45.100 -0.922 0.000 0.784 92 G HN 0.535 nan 8.290 nan 0.000 0.535 93 A N -1.251 121.439 122.820 -0.217 0.000 2.568 93 A HA 0.694 5.014 4.320 0.000 0.000 0.291 93 A C -0.714 176.840 177.584 -0.050 0.000 1.159 93 A CA 0.057 52.048 52.037 -0.075 0.000 0.679 93 A CB 0.728 19.722 19.000 -0.010 0.000 1.285 93 A HN 0.550 nan 8.150 nan 0.000 0.428 94 S N 0.928 116.619 115.700 -0.016 0.000 2.420 94 S HA 0.482 4.952 4.470 0.000 0.000 0.313 94 S C -0.479 174.134 174.600 0.021 0.000 1.079 94 S CA 0.038 58.236 58.200 -0.002 0.000 1.104 94 S CB -0.273 62.924 63.200 -0.005 0.000 0.969 94 S HN 0.712 nan 8.310 nan 0.000 0.471 95 E N 2.668 122.892 120.200 0.040 0.000 2.320 95 E HA -0.154 4.196 4.350 0.000 0.000 0.234 95 E C 0.806 177.439 176.600 0.056 0.000 1.183 95 E CA 1.022 57.455 56.400 0.055 0.000 0.713 95 E CB -2.647 27.074 29.700 0.036 0.000 1.226 95 E HN 0.814 nan 8.360 nan 0.000 0.382 96 T N -0.064 114.532 114.554 0.070 0.000 2.699 96 T HA -0.162 4.188 4.350 0.000 0.000 0.268 96 T C 2.037 176.733 174.700 -0.006 0.000 1.036 96 T CA 1.595 63.709 62.100 0.023 0.000 1.147 96 T CB -0.076 68.792 68.868 -0.000 0.000 0.862 96 T HN 0.389 nan 8.240 nan 0.000 0.446 97 I N 1.354 121.926 120.570 0.004 0.000 2.286 97 I HA -0.170 4.000 4.170 0.000 0.000 0.248 97 I C 2.981 179.176 176.117 0.129 0.000 1.115 97 I CA 1.060 62.380 61.300 0.034 0.000 1.392 97 I CB -0.594 37.412 38.000 0.011 0.000 1.065 97 I HN 0.218 nan 8.210 nan 0.000 0.418 98 A N 1.070 123.932 122.820 0.071 0.000 1.902 98 A HA -0.265 4.055 4.320 0.000 0.000 0.217 98 A C 2.092 179.727 177.584 0.085 0.000 1.181 98 A CA 2.237 54.314 52.037 0.066 0.000 0.623 98 A CB -0.790 18.230 19.000 0.034 0.000 0.818 98 A HN 0.447 nan 8.150 nan 0.000 0.443 99 N N 0.340 119.075 118.700 0.059 0.000 2.069 99 N HA -0.131 4.609 4.740 0.000 0.000 0.191 99 N C 1.496 177.029 175.510 0.038 0.000 1.031 99 N CA 1.958 55.033 53.050 0.043 0.000 0.852 99 N CB -0.413 38.088 38.487 0.024 0.000 1.018 99 N HN 0.544 nan 8.380 nan 0.000 0.423 100 I N -0.658 119.925 120.570 0.022 0.000 2.099 100 I HA -0.315 3.855 4.170 0.000 0.000 0.239 100 I C 1.554 177.620 176.117 -0.084 0.000 1.066 100 I CA 1.286 62.547 61.300 -0.065 0.000 1.324 100 I CB -0.512 37.389 38.000 -0.164 0.000 1.037 100 I HN 0.160 nan 8.210 nan 0.000 0.401 101 Y N 0.825 121.110 120.300 -0.026 0.000 2.352 101 Y HA -0.181 4.369 4.550 0.000 0.000 0.292 101 Y C 2.785 178.706 175.900 0.035 0.000 1.136 101 Y CA 1.388 59.486 58.100 -0.003 0.000 1.227 101 Y CB -0.968 37.474 38.460 -0.029 0.000 0.991 101 Y HN 0.162 nan 8.280 nan 0.000 0.545 102 T N -1.430 113.216 114.554 0.153 0.000 2.851 102 T HA -0.117 4.233 4.350 0.000 0.000 0.262 102 T C 1.930 176.719 174.700 0.149 0.000 1.043 102 T CA 1.711 63.897 62.100 0.144 0.000 1.140 102 T CB -0.476 68.449 68.868 0.096 0.000 0.872 102 T HN 0.315 nan 8.240 nan 0.000 0.446 103 T N 2.141 116.743 114.554 0.081 0.000 2.622 103 T HA -0.191 4.160 4.350 0.000 0.000 0.266 103 T C 2.077 176.802 174.700 0.041 0.000 1.047 103 T CA 1.610 63.739 62.100 0.047 0.000 1.159 103 T CB -0.467 68.412 68.868 0.018 0.000 0.863 103 T HN 0.253 nan 8.240 nan 0.000 0.422 104 Q N 0.744 120.559 119.800 0.025 0.000 2.062 104 Q HA -0.232 4.108 4.340 0.000 0.000 0.209 104 Q C 2.006 178.035 176.000 0.047 0.000 0.996 104 Q CA 2.389 58.199 55.803 0.011 0.000 0.859 104 Q CB -0.760 27.963 28.738 -0.025 0.000 0.920 104 Q HN 0.773 nan 8.270 nan 0.000 0.415 105 H N -0.393 118.682 119.070 0.008 0.000 2.352 105 H HA -0.053 4.503 4.556 0.000 0.000 0.299 105 H C 1.736 177.073 175.328 0.014 0.000 1.097 105 H CA 1.980 58.041 56.048 0.021 0.000 1.311 105 H CB 0.157 29.944 29.762 0.042 0.000 1.377 105 H HN 0.110 nan 8.280 nan 0.000 0.504 106 R N 0.336 120.827 120.500 -0.015 0.000 2.066 106 R HA -0.099 4.241 4.340 0.000 0.000 0.232 106 R C 2.613 178.860 176.300 -0.089 0.000 1.131 106 R CA 1.144 57.205 56.100 -0.065 0.000 0.955 106 R CB -1.167 29.142 30.300 0.015 0.000 0.851 106 R HN 0.428 nan 8.270 nan 0.000 0.432 107 L N 1.492 122.685 121.223 -0.049 0.000 2.013 107 L HA -0.243 4.098 4.340 0.000 0.000 0.212 107 L C 1.354 178.183 176.870 -0.069 0.000 1.073 107 L CA 1.961 56.774 54.840 -0.044 0.000 0.753 107 L CB -0.455 41.588 42.059 -0.026 0.000 0.890 107 L HN 0.134 nan 8.230 nan 0.000 0.432 108 D N -0.516 119.830 120.400 -0.090 0.000 2.178 108 D HA -0.222 4.418 4.640 0.000 0.000 0.201 108 D C 2.143 178.365 176.300 -0.130 0.000 0.980 108 D CA 0.993 54.935 54.000 -0.097 0.000 0.842 108 D CB -0.085 40.667 40.800 -0.081 0.000 0.948 108 D HN 0.310 nan 8.370 nan 0.000 0.472 109 Q N -0.411 119.267 119.800 -0.204 0.000 2.488 109 Q HA 0.150 4.491 4.340 0.000 0.000 0.211 109 Q C 1.111 177.052 176.000 -0.098 0.000 0.967 109 Q CA 0.729 56.425 55.803 -0.179 0.000 0.926 109 Q CB -0.116 28.473 28.738 -0.249 0.000 0.992 109 Q HN 0.340 nan 8.270 nan 0.000 0.506 110 G N 0.170 108.922 108.800 -0.080 0.000 2.160 110 G HA2 -0.335 3.625 3.960 0.000 0.000 0.251 110 G HA3 -0.335 3.625 3.960 0.000 0.000 0.251 110 G C 0.466 175.342 174.900 -0.040 0.000 1.008 110 G CA 0.585 45.656 45.100 -0.049 0.000 0.724 110 G HN 0.496 nan 8.290 nan 0.000 0.514 111 E N -0.646 119.525 120.200 -0.047 0.000 2.478 111 E HA 0.336 4.687 4.350 0.000 0.000 0.194 111 E C 1.532 178.122 176.600 -0.017 0.000 1.045 111 E CA 0.867 57.249 56.400 -0.030 0.000 0.868 111 E CB 0.233 29.914 29.700 -0.031 0.000 0.885 111 E HN 0.899 nan 8.360 nan 0.000 0.505 112 I N -3.776 116.783 120.570 -0.018 0.000 3.509 112 I HA 0.470 4.640 4.170 0.000 0.000 0.311 112 I C -0.240 175.871 176.117 -0.010 0.000 1.178 112 I CA -1.201 60.094 61.300 -0.008 0.000 0.963 112 I CB 1.814 39.813 38.000 -0.002 0.000 1.352 112 I HN -0.214 nan 8.210 nan 0.000 0.482 113 S N 0.370 116.068 115.700 -0.004 0.000 2.768 113 S HA 0.764 5.234 4.470 0.000 0.000 0.300 113 S C 0.771 175.371 174.600 -0.000 0.000 1.122 113 S CA -0.148 58.050 58.200 -0.003 0.000 0.995 113 S CB 1.437 64.638 63.200 0.001 0.000 1.195 113 S HN 0.989 nan 8.310 nan 0.000 0.547 114 A N 0.064 122.886 122.820 0.002 0.000 1.970 114 A HA 0.306 4.626 4.320 0.000 0.000 0.216 114 A C 1.960 179.553 177.584 0.016 0.000 1.170 114 A CA 1.141 53.182 52.037 0.007 0.000 0.645 114 A CB -1.502 17.502 19.000 0.008 0.000 0.816 114 A HN 1.075 nan 8.150 nan 0.000 0.447 115 G N -0.778 108.031 108.800 0.015 0.000 2.623 115 G HA2 -0.030 3.930 3.960 0.000 0.000 0.214 115 G HA3 -0.030 3.930 3.960 0.000 0.000 0.214 115 G C 0.924 175.834 174.900 0.018 0.000 1.138 115 G CA 0.913 46.024 45.100 0.018 0.000 0.794 115 G HN 0.404 nan 8.290 nan 0.000 0.535 116 D N 1.016 121.425 120.400 0.015 0.000 2.162 116 D HA 0.083 4.724 4.640 0.000 0.000 0.205 116 D C 2.785 179.096 176.300 0.019 0.000 0.964 116 D CA 0.977 54.986 54.000 0.015 0.000 0.847 116 D CB -0.265 40.542 40.800 0.011 0.000 0.988 116 D HN 0.238 nan 8.370 nan 0.000 0.480 117 A N 1.422 124.252 122.820 0.017 0.000 1.858 117 A HA -0.067 4.254 4.320 0.000 0.000 0.216 117 A C 2.334 179.935 177.584 0.029 0.000 1.190 117 A CA 2.410 54.458 52.037 0.018 0.000 0.617 117 A CB -0.948 18.059 19.000 0.011 0.000 0.827 117 A HN 0.215 nan 8.150 nan 0.000 0.443 118 A N -0.660 122.181 122.820 0.035 0.000 1.917 118 A HA -0.086 4.234 4.320 0.000 0.000 0.219 118 A C 2.259 179.874 177.584 0.052 0.000 1.182 118 A CA 2.064 54.131 52.037 0.050 0.000 0.633 118 A CB -1.047 17.982 19.000 0.048 0.000 0.819 118 A HN 0.442 nan 8.150 nan 0.000 0.448 119 V N -0.622 119.315 119.914 0.039 0.000 2.358 119 V HA -0.210 3.910 4.120 0.000 0.000 0.246 119 V C 2.566 178.688 176.094 0.046 0.000 1.047 119 V CA 1.968 64.291 62.300 0.038 0.000 1.035 119 V CB -0.564 31.275 31.823 0.027 0.000 0.658 119 V HN 0.392 nan 8.190 nan 0.000 0.452 120 V N -0.852 119.085 119.914 0.039 0.000 2.323 120 V HA -0.231 3.890 4.120 0.000 0.000 0.244 120 V C 2.481 178.599 176.094 0.041 0.000 1.041 120 V CA 1.641 63.962 62.300 0.036 0.000 1.025 120 V CB -0.542 31.296 31.823 0.026 0.000 0.656 120 V HN 0.381 nan 8.190 nan 0.000 0.451 121 M N 0.018 119.644 119.600 0.043 0.000 2.086 121 M HA -0.147 4.333 4.480 0.000 0.000 0.261 121 M C 2.324 178.679 176.300 0.092 0.000 1.067 121 M CA 2.048 57.374 55.300 0.044 0.000 1.116 121 M CB -1.752 30.874 32.600 0.043 0.000 1.348 121 M HN 0.394 nan 8.290 nan 0.000 0.407 122 T N -0.090 114.549 114.554 0.143 0.000 2.759 122 T HA -0.118 4.232 4.350 0.000 0.000 0.269 122 T C 2.160 177.000 174.700 0.234 0.000 1.042 122 T CA 1.808 64.065 62.100 0.263 0.000 1.140 122 T CB -0.240 68.731 68.868 0.171 0.000 0.864 122 T HN 0.346 nan 8.240 nan 0.000 0.455 123 S N 0.458 116.236 115.700 0.131 0.000 2.371 123 S HA 0.072 4.542 4.470 0.000 0.000 0.224 123 S C 2.420 177.070 174.600 0.083 0.000 1.029 123 S CA 0.922 59.185 58.200 0.106 0.000 0.978 123 S CB -0.413 62.830 63.200 0.071 0.000 0.833 123 S HN 0.546 nan 8.310 nan 0.000 0.466 124 A N 0.998 123.846 122.820 0.048 0.000 1.930 124 A HA -0.077 4.243 4.320 0.000 0.000 0.217 124 A C 2.118 179.681 177.584 -0.035 0.000 1.175 124 A CA 1.153 53.191 52.037 0.001 0.000 0.627 124 A CB -0.506 18.475 19.000 -0.032 0.000 0.815 124 A HN 0.465 nan 8.150 nan 0.000 0.443 125 Q N -0.395 119.379 119.800 -0.043 0.000 2.167 125 Q HA -0.035 4.305 4.340 0.000 0.000 0.202 125 Q C 2.021 177.936 176.000 -0.141 0.000 0.970 125 Q CA 0.782 56.486 55.803 -0.165 0.000 0.855 125 Q CB -0.345 28.206 28.738 -0.312 0.000 0.911 125 Q HN 0.647 nan 8.270 nan 0.000 0.438 126 I N 0.566 121.145 120.570 0.016 0.000 2.394 126 I HA -0.179 3.991 4.170 0.000 0.000 0.251 126 I C 1.737 177.930 176.117 0.127 0.000 1.136 126 I CA 1.168 62.526 61.300 0.097 0.000 1.425 126 I CB -0.758 37.353 38.000 0.184 0.000 1.079 126 I HN 0.174 nan 8.210 nan 0.000 0.425 127 T N 0.861 115.500 114.554 0.142 0.000 2.770 127 T HA -0.084 4.266 4.350 0.000 0.000 0.258 127 T C 2.006 176.900 174.700 0.325 0.000 1.039 127 T CA 0.910 63.178 62.100 0.280 0.000 1.143 127 T CB -0.069 68.934 68.868 0.225 0.000 0.866 127 T HN 0.081 nan 8.240 nan 0.000 0.428 128 M N 1.297 120.957 119.600 0.100 0.000 2.108 128 M HA -0.046 4.434 4.480 0.000 0.000 0.257 128 M C 2.464 178.951 176.300 0.311 0.000 1.071 128 M CA 1.563 56.867 55.300 0.006 0.000 1.093 128 M CB -1.606 30.788 32.600 -0.343 0.000 1.345 128 M HN 0.406 nan 8.290 nan 0.000 0.403 129 G N -1.296 107.596 108.800 0.154 0.000 3.088 129 G HA2 0.032 3.992 3.960 0.000 0.000 0.217 129 G HA3 0.032 3.992 3.960 0.000 0.000 0.217 129 G C 1.442 176.487 174.900 0.241 0.000 1.159 129 G CA -0.112 45.114 45.100 0.211 0.000 0.760 129 G HN 0.236 nan 8.290 nan 0.000 0.550 130 M N 1.427 121.124 119.600 0.162 0.000 2.065 130 M HA -0.004 4.476 4.480 0.000 0.000 0.259 130 M C -0.720 175.560 176.300 -0.033 0.000 1.069 130 M CA 1.524 56.849 55.300 0.042 0.000 1.110 130 M CB -1.062 31.544 32.600 0.010 0.000 1.328 130 M HN 0.021 nan 8.290 nan 0.000 0.405 131 P HA -0.147 nan 4.420 nan 0.000 0.216 131 P C 0.961 178.278 177.300 0.029 0.000 1.150 131 P CA 1.463 64.484 63.100 -0.133 0.000 0.837 131 P CB -0.347 31.194 31.700 -0.266 0.000 0.786 132 Y N -0.106 120.251 120.300 0.096 0.000 2.114 132 Y HA -0.160 4.391 4.550 0.000 0.000 0.284 132 Y C 2.641 178.531 175.900 -0.018 0.000 1.143 132 Y CA 1.397 59.512 58.100 0.025 0.000 1.135 132 Y CB -1.501 36.967 38.460 0.013 0.000 0.980 132 Y HN -0.112 nan 8.280 nan 0.000 0.499 133 A N 0.134 123.053 122.820 0.164 0.000 1.883 133 A HA -0.211 4.109 4.320 0.000 0.000 0.217 133 A C 2.438 180.057 177.584 0.059 0.000 1.186 133 A CA 2.475 54.560 52.037 0.081 0.000 0.624 133 A CB -1.513 17.535 19.000 0.080 0.000 0.822 133 A HN 0.399 nan 8.150 nan 0.000 0.444 134 V N -2.381 117.567 119.914 0.057 0.000 2.358 134 V HA -0.180 3.940 4.120 0.000 0.000 0.246 134 V C 2.156 178.289 176.094 0.066 0.000 1.047 134 V CA 2.870 65.202 62.300 0.053 0.000 1.035 134 V CB -1.821 30.026 31.823 0.040 0.000 0.658 134 V HN 0.441 nan 8.190 nan 0.000 0.452 135 T N 0.430 115.029 114.554 0.075 0.000 2.652 135 T HA -0.254 4.096 4.350 0.000 0.000 0.267 135 T C 1.836 176.577 174.700 0.068 0.000 1.039 135 T CA 2.175 64.322 62.100 0.078 0.000 1.153 135 T CB -0.704 68.175 68.868 0.018 0.000 0.863 135 T HN 0.756 nan 8.240 nan 0.000 0.428 136 D N 1.124 121.541 120.400 0.028 0.000 2.133 136 D HA -0.141 4.499 4.640 0.000 0.000 0.195 136 D C 2.261 178.584 176.300 0.037 0.000 0.997 136 D CA 1.466 55.469 54.000 0.004 0.000 0.840 136 D CB -0.122 40.642 40.800 -0.059 0.000 0.947 136 D HN 0.400 nan 8.370 nan 0.000 0.452 137 A N 0.189 123.033 122.820 0.040 0.000 1.969 137 A HA -0.049 4.271 4.320 0.000 0.000 0.218 137 A C 2.544 180.161 177.584 0.055 0.000 1.169 137 A CA 0.925 52.987 52.037 0.042 0.000 0.635 137 A CB -0.374 18.649 19.000 0.038 0.000 0.810 137 A HN 0.238 nan 8.150 nan 0.000 0.445 138 V N -0.699 119.260 119.914 0.076 0.000 2.488 138 V HA -0.124 3.997 4.120 0.000 0.000 0.246 138 V C 2.384 178.574 176.094 0.161 0.000 1.046 138 V CA 1.659 64.019 62.300 0.100 0.000 1.053 138 V CB -0.280 31.605 31.823 0.104 0.000 0.679 138 V HN 0.580 nan 8.190 nan 0.000 0.458 139 L N 0.779 122.103 121.223 0.168 0.000 2.068 139 L HA 0.104 4.444 4.340 0.000 0.000 0.204 139 L C 2.531 179.532 176.870 0.219 0.000 1.076 139 L CA 2.090 57.075 54.840 0.242 0.000 0.753 139 L CB -0.910 41.265 42.059 0.193 0.000 0.910 139 L HN 0.208 nan 8.230 nan 0.000 0.439 140 A N 0.888 123.781 122.820 0.122 0.000 1.944 140 A HA -0.264 4.056 4.320 0.000 0.000 0.222 140 A C 0.001 177.614 177.584 0.049 0.000 1.237 140 A CA 2.614 54.700 52.037 0.082 0.000 0.668 140 A CB -2.524 16.506 19.000 0.050 0.000 0.830 140 A HN 0.553 nan 8.150 nan 0.000 0.471 141 P HA -0.122 nan 4.420 nan 0.000 0.223 141 P C 0.580 177.799 177.300 -0.136 0.000 1.151 141 P CA 1.679 64.711 63.100 -0.114 0.000 0.787 141 P CB -0.328 31.245 31.700 -0.213 0.000 0.788 142 H N -0.762 118.341 119.070 0.055 0.000 2.448 142 H HA 0.079 4.636 4.556 0.000 0.000 0.292 142 H C 0.950 176.321 175.328 0.072 0.000 1.035 142 H CA -0.201 55.883 56.048 0.060 0.000 1.349 142 H CB -0.314 29.484 29.762 0.059 0.000 1.425 142 H HN -0.006 nan 8.280 nan 0.000 0.539 143 I N 2.311 122.998 120.570 0.195 0.000 2.742 143 I HA 0.014 4.184 4.170 0.000 0.000 0.287 143 I C 1.278 177.472 176.117 0.128 0.000 1.186 143 I CA 0.638 62.031 61.300 0.154 0.000 1.417 143 I CB -0.095 37.989 38.000 0.141 0.000 1.377 143 I HN 0.289 nan 8.210 nan 0.000 0.556 144 G N 4.787 113.670 108.800 0.139 0.000 3.122 144 G HA2 0.631 4.592 3.960 0.000 0.000 0.180 144 G HA3 0.631 4.592 3.960 0.000 0.000 0.180 144 G C 0.053 175.043 174.900 0.150 0.000 1.279 144 G CA -0.434 44.749 45.100 0.138 0.000 0.987 144 G HN 0.739 nan 8.290 nan 0.000 0.589 145 G N -0.444 108.469 108.800 0.188 0.000 2.491 145 G HA2 0.429 4.390 3.960 0.000 0.000 0.242 145 G HA3 0.429 4.390 3.960 0.000 0.000 0.242 145 G C -0.011 175.003 174.900 0.190 0.000 1.266 145 G CA -0.183 45.032 45.100 0.191 0.000 0.844 145 G HN 0.526 nan 8.290 nan 0.000 0.571 146 E N 0.065 120.344 120.200 0.132 0.000 2.418 146 E HA 0.294 4.644 4.350 0.000 0.000 0.261 146 E C 0.893 177.519 176.600 0.044 0.000 1.070 146 E CA 0.349 56.798 56.400 0.082 0.000 0.931 146 E CB 1.162 30.926 29.700 0.107 0.000 0.954 146 E HN 0.485 nan 8.360 nan 0.000 0.439 147 A N 1.995 124.774 122.820 -0.068 0.000 1.964 147 A HA 0.472 4.793 4.320 0.000 0.000 0.198 147 A C 0.635 178.201 177.584 -0.030 0.000 1.599 147 A CA 0.850 52.824 52.037 -0.105 0.000 0.968 147 A CB 0.796 19.534 19.000 -0.438 0.000 1.029 147 A HN 0.652 nan 8.150 nan 0.000 0.508 155 P HA 0.417 nan 4.420 nan 0.000 0.264 155 P C 1.179 178.466 177.300 -0.022 0.000 1.183 155 P CA 0.637 63.720 63.100 -0.028 0.000 0.763 155 P CB 0.878 32.559 31.700 -0.033 0.000 0.807 156 A N 2.870 125.681 122.820 -0.016 0.000 1.968 156 A HA 0.063 4.383 4.320 0.000 0.000 0.217 156 A C 0.637 178.208 177.584 -0.020 0.000 1.169 156 A CA 1.123 53.153 52.037 -0.012 0.000 0.638 156 A CB -0.374 18.626 19.000 -0.001 0.000 0.812 156 A HN 0.504 nan 8.150 nan 0.000 0.446 157 L N -1.639 119.569 121.223 -0.025 0.000 2.472 157 L HA 0.552 4.892 4.340 0.000 0.000 0.260 157 L C -1.323 175.523 176.870 -0.040 0.000 0.963 157 L CA 0.103 54.921 54.840 -0.036 0.000 0.829 157 L CB 2.499 44.535 42.059 -0.039 0.000 1.348 157 L HN -0.066 nan 8.230 nan 0.000 0.408 158 T N 5.245 119.766 114.554 -0.056 0.000 2.847 158 T HA 0.563 4.914 4.350 0.000 0.000 0.291 158 T C -0.689 173.950 174.700 -0.102 0.000 0.998 158 T CA -0.215 61.848 62.100 -0.062 0.000 0.967 158 T CB 0.839 69.673 68.868 -0.057 0.000 0.954 158 T HN 0.392 nan 8.240 nan 0.000 0.441 159 L N 4.425 125.569 121.223 -0.133 0.000 2.262 159 L HA 0.491 4.832 4.340 0.000 0.000 0.288 159 L C -0.295 176.377 176.870 -0.330 0.000 1.035 159 L CA -0.813 53.840 54.840 -0.312 0.000 0.820 159 L CB 0.834 42.665 42.059 -0.380 0.000 1.204 159 L HN 0.475 nan 8.230 nan 0.000 0.424 160 I N 4.447 124.847 120.570 -0.282 0.000 2.313 160 I HA 0.213 4.384 4.170 0.000 0.000 0.286 160 I C 0.058 176.101 176.117 -0.123 0.000 1.091 160 I CA -0.154 61.089 61.300 -0.095 0.000 1.216 160 I CB 0.002 38.029 38.000 0.045 0.000 1.434 160 I HN 0.321 nan 8.210 nan 0.000 0.487 161 F N 3.789 123.656 119.950 -0.139 0.000 2.410 161 F HA 0.177 4.704 4.527 0.000 0.000 0.334 161 F C 1.191 177.023 175.800 0.053 0.000 1.134 161 F CA -0.051 57.860 58.000 -0.149 0.000 1.227 161 F CB 0.680 39.509 39.000 -0.284 0.000 1.194 161 F HN 0.343 nan 8.300 nan 0.000 0.571 162 D N 3.923 124.472 120.400 0.248 0.000 2.460 162 D HA 0.288 4.928 4.640 0.000 0.000 0.232 162 D C -0.601 175.963 176.300 0.440 0.000 1.079 162 D CA -0.145 54.032 54.000 0.296 0.000 0.864 162 D CB 0.295 41.191 40.800 0.160 0.000 1.048 162 D HN 0.580 nan 8.370 nan 0.000 0.523 163 R N 1.568 122.323 120.500 0.426 0.000 1.008 163 R HA -0.173 4.168 4.340 0.000 0.000 0.429 163 R C -0.451 176.114 176.300 0.443 0.000 1.364 163 R CA 0.040 56.365 56.100 0.376 0.000 1.225 163 R CB -0.797 29.659 30.300 0.259 0.000 3.501 163 R HN 0.643 nan 8.270 nan 0.000 0.510 164 H N 3.345 122.516 119.070 0.169 0.000 2.525 164 H HA 0.210 4.766 4.556 0.000 0.000 0.340 164 H C -1.709 173.538 175.328 -0.135 0.000 1.168 164 H CA -2.101 53.933 56.048 -0.024 0.000 1.247 164 H CB 1.879 31.475 29.762 -0.275 0.000 1.568 164 H HN 0.195 nan 8.280 nan 0.000 0.536 165 P HA -0.207 nan 4.420 nan 0.000 0.218 165 P C 1.679 178.930 177.300 -0.081 0.000 1.154 165 P CA 2.271 65.235 63.100 -0.227 0.000 0.872 165 P CB -0.153 31.382 31.700 -0.274 0.000 0.790 166 I N -3.911 116.721 120.570 0.104 0.000 2.530 166 I HA -0.208 3.963 4.170 0.000 0.000 0.257 166 I C 1.963 178.087 176.117 0.012 0.000 1.179 166 I CA 1.659 62.997 61.300 0.063 0.000 1.440 166 I CB -1.065 36.972 38.000 0.061 0.000 1.087 166 I HN -0.175 nan 8.210 nan 0.000 0.440 167 A N 1.280 124.126 122.820 0.044 0.000 1.969 167 A HA 0.127 4.448 4.320 0.000 0.000 0.218 167 A C 2.505 180.149 177.584 0.101 0.000 1.169 167 A CA 1.704 53.825 52.037 0.139 0.000 0.635 167 A CB -0.693 18.443 19.000 0.227 0.000 0.810 167 A HN 0.604 nan 8.150 nan 0.000 0.445 168 A N -1.067 121.705 122.820 -0.080 0.000 2.044 168 A HA 0.370 4.690 4.320 0.000 0.000 0.213 168 A C 1.800 179.230 177.584 -0.257 0.000 1.169 168 A CA 0.570 52.511 52.037 -0.159 0.000 0.724 168 A CB -0.177 18.691 19.000 -0.220 0.000 0.840 168 A HN 0.385 nan 8.150 nan 0.000 0.463 169 L N -1.056 120.062 121.223 -0.174 0.000 2.592 169 L HA 0.210 4.550 4.340 0.000 0.000 0.227 169 L C 1.628 178.487 176.870 -0.018 0.000 1.127 169 L CA 0.259 55.016 54.840 -0.139 0.000 0.884 169 L CB 0.440 42.490 42.059 -0.014 0.000 1.065 169 L HN 0.484 nan 8.230 nan 0.000 0.457 170 L N -2.755 118.442 121.223 -0.043 0.000 2.681 170 L HA 0.107 4.447 4.340 0.000 0.000 0.163 170 L C 2.021 178.831 176.870 -0.100 0.000 1.188 170 L CA 0.852 55.677 54.840 -0.026 0.000 0.944 170 L CB -0.314 41.717 42.059 -0.047 0.000 1.835 170 L HN -0.051 nan 8.230 nan 0.000 0.510 171 C N 0.125 119.296 119.300 -0.215 0.000 2.442 171 C HA -0.137 4.324 4.460 0.000 0.000 0.279 171 C C 2.500 177.268 174.990 -0.371 0.000 1.237 171 C CA 1.226 59.984 59.018 -0.433 0.000 1.722 171 C CB -1.301 25.946 27.740 -0.823 0.000 2.056 171 C HN 0.642 nan 8.230 nan 0.000 0.469 172 Y N 1.327 121.565 120.300 -0.104 0.000 2.224 172 Y HA -0.083 4.467 4.550 0.000 0.000 0.289 172 Y C -0.019 175.844 175.900 -0.063 0.000 1.146 172 Y CA 1.842 59.900 58.100 -0.071 0.000 1.182 172 Y CB -1.912 36.492 38.460 -0.094 0.000 0.983 172 Y HN 0.325 nan 8.280 nan 0.000 0.524 173 P HA -0.170 nan 4.420 nan 0.000 0.214 173 P C 1.543 178.914 177.300 0.119 0.000 1.162 173 P CA 2.368 65.529 63.100 0.103 0.000 0.879 173 P CB -0.149 31.646 31.700 0.158 0.000 0.786 174 A N 0.005 122.860 122.820 0.059 0.000 1.917 174 A HA -0.217 4.104 4.320 0.000 0.000 0.219 174 A C 2.294 179.909 177.584 0.051 0.000 1.182 174 A CA 2.417 54.490 52.037 0.061 0.000 0.633 174 A CB -1.680 17.274 19.000 -0.077 0.000 0.819 174 A HN 0.198 nan 8.150 nan 0.000 0.448 175 A N -0.919 121.866 122.820 -0.059 0.000 1.898 175 A HA -0.107 4.213 4.320 0.000 0.000 0.216 175 A C 2.204 179.766 177.584 -0.037 0.000 1.181 175 A CA 1.391 53.377 52.037 -0.085 0.000 0.620 175 A CB -0.403 18.507 19.000 -0.150 0.000 0.819 175 A HN 0.368 nan 8.150 nan 0.000 0.442 176 R N -1.291 119.220 120.500 0.018 0.000 2.081 176 R HA -0.151 4.189 4.340 0.000 0.000 0.235 176 R C 2.024 178.348 176.300 0.040 0.000 1.131 176 R CA 1.722 57.838 56.100 0.026 0.000 0.960 176 R CB -1.305 29.029 30.300 0.056 0.000 0.856 176 R HN 0.755 nan 8.270 nan 0.000 0.436 177 Y N 1.285 121.577 120.300 -0.013 0.000 2.128 177 Y HA -0.207 4.343 4.550 0.000 0.000 0.284 177 Y C 1.814 177.690 175.900 -0.041 0.000 1.154 177 Y CA 1.284 59.376 58.100 -0.014 0.000 1.149 177 Y CB -0.539 37.919 38.460 -0.002 0.000 0.976 177 Y HN -0.107 nan 8.280 nan 0.000 0.505 178 L N 0.080 121.044 121.223 -0.431 0.000 2.353 178 L HA -0.188 4.152 4.340 0.000 0.000 0.220 178 L C 1.887 178.584 176.870 -0.289 0.000 1.133 178 L CA 1.386 55.946 54.840 -0.467 0.000 0.798 178 L CB -0.951 40.953 42.059 -0.260 0.000 0.922 178 L HN 0.410 nan 8.230 nan 0.000 0.445 179 M N -1.541 117.947 119.600 -0.186 0.000 2.441 179 M HA 0.288 4.769 4.480 0.000 0.000 0.244 179 M C 1.394 177.632 176.300 -0.102 0.000 1.122 179 M CA 0.632 55.862 55.300 -0.117 0.000 1.041 179 M CB -0.716 31.842 32.600 -0.071 0.000 1.438 179 M HN 0.318 nan 8.290 nan 0.000 0.484 180 G N 1.354 110.078 108.800 -0.126 0.000 2.160 180 G HA2 -0.222 3.738 3.960 0.000 0.000 0.244 180 G HA3 -0.222 3.738 3.960 0.000 0.000 0.244 180 G C 0.470 175.360 174.900 -0.015 0.000 1.022 180 G CA 0.604 45.660 45.100 -0.073 0.000 0.741 180 G HN 0.552 nan 8.290 nan 0.000 0.508 181 S N -1.457 114.246 115.700 0.005 0.000 2.749 181 S HA 0.757 5.227 4.470 0.000 0.000 0.246 181 S C 0.352 174.989 174.600 0.061 0.000 1.023 181 S CA -0.080 58.133 58.200 0.021 0.000 1.012 181 S CB 0.499 63.699 63.200 0.000 0.000 0.942 181 S HN 0.475 nan 8.310 nan 0.000 0.531 182 M N 1.808 121.470 119.600 0.104 0.000 2.562 182 M HA 0.318 4.798 4.480 0.000 0.000 0.281 182 M C -1.476 174.959 176.300 0.226 0.000 1.195 182 M CA -0.153 55.240 55.300 0.154 0.000 0.888 182 M CB 2.530 35.243 32.600 0.188 0.000 1.731 182 M HN 0.323 nan 8.290 nan 0.000 0.493 183 T N -1.839 112.806 114.554 0.151 0.000 2.895 183 T HA 0.563 4.913 4.350 0.000 0.000 0.283 183 T C -2.062 172.604 174.700 -0.058 0.000 1.014 183 T CA -1.618 60.545 62.100 0.105 0.000 1.037 183 T CB 1.591 70.480 68.868 0.035 0.000 1.006 183 T HN 0.461 nan 8.240 nan 0.000 0.468 184 P HA -0.089 nan 4.420 nan 0.000 0.222 184 P C 1.029 178.133 177.300 -0.327 0.000 1.147 184 P CA 0.929 63.749 63.100 -0.466 0.000 0.790 184 P CB 0.272 31.639 31.700 -0.556 0.000 0.780 185 Q N 0.352 119.999 119.800 -0.254 0.000 2.079 185 Q HA -0.036 4.305 4.340 0.000 0.000 0.200 185 Q C 2.519 178.441 176.000 -0.130 0.000 0.974 185 Q CA 1.966 57.669 55.803 -0.166 0.000 0.840 185 Q CB -1.153 27.578 28.738 -0.013 0.000 0.898 185 Q HN 0.202 nan 8.270 nan 0.000 0.430 186 A N 0.092 122.829 122.820 -0.139 0.000 1.877 186 A HA -0.158 4.163 4.320 0.000 0.000 0.216 186 A C 2.300 179.728 177.584 -0.261 0.000 1.186 186 A CA 1.549 53.446 52.037 -0.233 0.000 0.620 186 A CB -0.902 18.018 19.000 -0.132 0.000 0.822 186 A HN 0.215 nan 8.150 nan 0.000 0.443 187 V N 0.361 120.244 119.914 -0.053 0.000 2.252 187 V HA -0.308 3.812 4.120 0.000 0.000 0.249 187 V C 2.517 178.610 176.094 -0.001 0.000 1.056 187 V CA 2.135 64.500 62.300 0.109 0.000 1.022 187 V CB -0.986 30.928 31.823 0.152 0.000 0.641 187 V HN 0.581 nan 8.190 nan 0.000 0.445 188 L N -0.062 121.050 121.223 -0.186 0.000 2.265 188 L HA -0.152 4.188 4.340 0.000 0.000 0.215 188 L C 2.634 179.438 176.870 -0.111 0.000 1.117 188 L CA 1.155 55.854 54.840 -0.235 0.000 0.782 188 L CB -0.764 41.094 42.059 -0.336 0.000 0.914 188 L HN 0.398 nan 8.230 nan 0.000 0.441 189 A N 0.053 122.778 122.820 -0.158 0.000 1.872 189 A HA -0.163 4.157 4.320 0.000 0.000 0.214 189 A C 1.952 179.455 177.584 -0.134 0.000 1.187 189 A CA 1.185 53.109 52.037 -0.189 0.000 0.614 189 A CB -0.626 18.167 19.000 -0.344 0.000 0.826 189 A HN 0.245 nan 8.150 nan 0.000 0.442 190 F N 0.157 120.104 119.950 -0.005 0.000 2.134 190 F HA -0.138 4.389 4.527 0.000 0.000 0.299 190 F C 2.494 178.292 175.800 -0.003 0.000 1.097 190 F CA 1.101 59.103 58.000 0.003 0.000 1.264 190 F CB -1.009 37.997 39.000 0.010 0.000 1.001 190 F HN 0.016 nan 8.300 nan 0.000 0.479 191 V N -0.090 119.923 119.914 0.164 0.000 2.469 191 V HA -0.302 3.818 4.120 0.000 0.000 0.251 191 V C 2.501 178.626 176.094 0.052 0.000 1.064 191 V CA 1.725 64.071 62.300 0.077 0.000 1.066 191 V CB -1.348 30.477 31.823 0.003 0.000 0.667 191 V HN 0.363 nan 8.190 nan 0.000 0.461 192 A N -0.880 121.963 122.820 0.038 0.000 2.067 192 A HA 0.045 4.365 4.320 0.000 0.000 0.217 192 A C 2.018 179.629 177.584 0.046 0.000 1.156 192 A CA 0.998 53.053 52.037 0.032 0.000 0.683 192 A CB -0.280 18.729 19.000 0.014 0.000 0.808 192 A HN 0.533 nan 8.150 nan 0.000 0.455 193 L N -0.146 121.123 121.223 0.076 0.000 2.592 193 L HA 0.240 4.580 4.340 0.000 0.000 0.227 193 L C 0.149 177.067 176.870 0.081 0.000 1.127 193 L CA -0.300 54.592 54.840 0.088 0.000 0.884 193 L CB -0.125 42.016 42.059 0.136 0.000 1.065 193 L HN 0.261 nan 8.230 nan 0.000 0.457 194 I N 2.747 123.362 120.570 0.075 0.000 2.752 194 I HA -0.004 4.167 4.170 0.000 0.000 0.289 194 I C -1.652 174.490 176.117 0.042 0.000 1.197 194 I CA -1.141 60.192 61.300 0.055 0.000 1.432 194 I CB 0.428 38.458 38.000 0.050 0.000 1.359 194 I HN -0.089 nan 8.210 nan 0.000 0.571 195 P HA 0.288 nan 4.420 nan 0.000 0.278 195 P C -2.600 174.717 177.300 0.028 0.000 1.258 195 P CA -1.953 61.162 63.100 0.025 0.000 0.811 195 P CB -0.078 31.630 31.700 0.013 0.000 1.063 196 P HA -0.001 nan 4.420 nan 0.000 0.260 196 P C -0.151 177.168 177.300 0.031 0.000 1.172 196 P CA 0.858 63.974 63.100 0.028 0.000 0.760 196 P CB -0.387 31.328 31.700 0.025 0.000 0.773 197 T N 5.195 119.766 114.554 0.028 0.000 2.761 197 T HA 0.118 4.468 4.350 0.000 0.000 0.287 197 T C 0.769 175.489 174.700 0.033 0.000 0.931 197 T CA -0.125 61.989 62.100 0.024 0.000 1.164 197 T CB -0.391 68.471 68.868 -0.011 0.000 0.876 197 T HN 0.197 nan 8.240 nan 0.000 0.534 198 L N 5.427 126.683 121.223 0.056 0.000 2.483 198 L HA 0.214 4.554 4.340 0.000 0.000 0.275 198 L C -1.817 175.103 176.870 0.084 0.000 1.220 198 L CA -1.947 52.939 54.840 0.077 0.000 0.833 198 L CB 0.075 42.197 42.059 0.105 0.000 1.102 198 L HN 0.325 nan 8.230 nan 0.000 0.490 199 P HA 0.121 nan 4.420 nan 0.000 0.271 199 P C 0.318 177.716 177.300 0.163 0.000 1.216 199 P CA 0.318 63.487 63.100 0.114 0.000 0.776 199 P CB 0.878 32.647 31.700 0.115 0.000 0.881 200 G N 1.375 110.313 108.800 0.230 0.000 2.132 200 G HA2 -0.200 3.760 3.960 0.000 0.000 0.228 200 G HA3 -0.200 3.760 3.960 0.000 0.000 0.228 200 G C 0.110 175.205 174.900 0.325 0.000 1.000 200 G CA -0.274 45.008 45.100 0.303 0.000 0.693 200 G HN 0.541 nan 8.290 nan 0.000 0.515 201 T N 2.183 116.883 114.554 0.243 0.000 2.776 201 T HA 0.340 4.690 4.350 0.000 0.000 0.292 201 T C 0.279 175.153 174.700 0.290 0.000 0.921 201 T CA -0.157 62.084 62.100 0.236 0.000 1.038 201 T CB 0.162 69.048 68.868 0.030 0.000 0.910 201 T HN 0.354 nan 8.240 nan 0.000 0.536 202 N N 4.163 123.113 118.700 0.415 0.000 2.425 202 N HA 0.352 5.092 4.740 0.000 0.000 0.268 202 N C -0.665 175.084 175.510 0.398 0.000 0.991 202 N CA -0.477 52.834 53.050 0.436 0.000 0.931 202 N CB 1.536 40.175 38.487 0.252 0.000 1.130 202 N HN 0.426 nan 8.380 nan 0.000 0.493 203 I N 2.441 123.237 120.570 0.377 0.000 2.418 203 I HA 0.281 4.451 4.170 0.000 0.000 0.287 203 I C -0.158 176.156 176.117 0.328 0.000 1.008 203 I CA -0.792 60.685 61.300 0.295 0.000 1.104 203 I CB 1.689 39.770 38.000 0.136 0.000 1.264 203 I HN 0.014 nan 8.210 nan 0.000 0.438 204 V N 7.248 127.328 119.914 0.277 0.000 2.333 204 V HA 0.406 4.526 4.120 0.000 0.000 0.274 204 V C 0.361 176.585 176.094 0.217 0.000 1.028 204 V CA -0.480 61.974 62.300 0.256 0.000 0.851 204 V CB 1.565 33.504 31.823 0.192 0.000 1.000 204 V HN 0.468 nan 8.190 nan 0.000 0.456 205 L N 3.730 125.071 121.223 0.196 0.000 2.360 205 L HA 0.753 5.093 4.340 0.000 0.000 0.271 205 L C 0.861 177.838 176.870 0.178 0.000 1.057 205 L CA -0.402 54.514 54.840 0.127 0.000 0.803 205 L CB 1.355 43.483 42.059 0.114 0.000 1.207 205 L HN 0.708 nan 8.230 nan 0.000 0.445 206 G N 0.861 109.727 108.800 0.110 0.000 2.370 206 G HA2 0.611 4.572 3.960 0.000 0.000 0.317 206 G HA3 0.611 4.572 3.960 0.000 0.000 0.317 206 G C -0.568 174.415 174.900 0.140 0.000 1.162 206 G CA -0.296 44.956 45.100 0.254 0.000 0.922 206 G HN 0.727 nan 8.290 nan 0.000 0.454 207 A N 1.680 124.632 122.820 0.220 0.000 2.293 207 A HA 0.893 5.214 4.320 0.000 0.000 0.302 207 A C -0.700 176.954 177.584 0.116 0.000 1.119 207 A CA -0.531 51.578 52.037 0.119 0.000 0.823 207 A CB 1.450 20.505 19.000 0.093 0.000 1.097 207 A HN 1.601 nan 8.150 nan 0.000 0.491 208 L N 1.631 122.885 121.223 0.051 0.000 3.481 208 L HA 0.408 4.749 4.340 0.000 0.000 0.267 208 L C -2.905 173.986 176.870 0.035 0.000 0.972 208 L CA -0.590 54.265 54.840 0.024 0.000 1.150 208 L CB 1.186 43.200 42.059 -0.075 0.000 1.902 208 L HN 0.510 nan 8.230 nan 0.000 0.561 209 P HA 0.129 nan 4.420 nan 0.000 0.267 209 P C 0.411 177.761 177.300 0.083 0.000 1.201 209 P CA 0.036 63.168 63.100 0.053 0.000 0.775 209 P CB 0.692 32.416 31.700 0.040 0.000 0.854 210 E N 1.710 121.957 120.200 0.077 0.000 2.012 210 E HA -0.268 4.082 4.350 0.000 0.000 0.197 210 E C 1.448 178.099 176.600 0.084 0.000 1.007 210 E CA 1.882 58.333 56.400 0.086 0.000 0.816 210 E CB -0.242 29.480 29.700 0.038 0.000 0.762 210 E HN 0.626 nan 8.360 nan 0.000 0.451 211 D N 0.298 120.729 120.400 0.052 0.000 2.133 211 D HA -0.253 4.387 4.640 0.000 0.000 0.195 211 D C 1.959 178.295 176.300 0.060 0.000 0.997 211 D CA 1.046 55.072 54.000 0.044 0.000 0.840 211 D CB -0.609 40.208 40.800 0.029 0.000 0.947 211 D HN 0.019 nan 8.370 nan 0.000 0.452 212 R N 0.141 120.680 120.500 0.064 0.000 2.115 212 R HA -0.126 4.214 4.340 0.000 0.000 0.230 212 R C 2.279 178.636 176.300 0.096 0.000 1.111 212 R CA 1.314 57.451 56.100 0.061 0.000 0.976 212 R CB -0.798 29.529 30.300 0.045 0.000 0.870 212 R HN 0.574 nan 8.270 nan 0.000 0.445 213 H N -0.809 118.263 119.070 0.002 0.000 2.333 213 H HA -0.056 4.501 4.556 0.000 0.000 0.302 213 H C 1.857 177.177 175.328 -0.013 0.000 1.075 213 H CA 1.140 57.180 56.048 -0.013 0.000 1.348 213 H CB 0.212 29.955 29.762 -0.031 0.000 1.393 213 H HN -0.011 nan 8.280 nan 0.000 0.509 214 I N 1.679 122.327 120.570 0.130 0.000 2.087 214 I HA -0.355 3.815 4.170 0.000 0.000 0.240 214 I C 2.135 178.289 176.117 0.062 0.000 1.054 214 I CA 1.583 62.904 61.300 0.035 0.000 1.311 214 I CB -0.800 37.209 38.000 0.014 0.000 1.024 214 I HN 0.423 nan 8.210 nan 0.000 0.402 215 D N -0.111 120.327 120.400 0.063 0.000 2.133 215 D HA -0.228 4.413 4.640 0.000 0.000 0.192 215 D C 2.377 178.715 176.300 0.063 0.000 1.001 215 D CA 1.465 55.497 54.000 0.053 0.000 0.844 215 D CB -0.097 40.730 40.800 0.044 0.000 0.944 215 D HN 0.368 nan 8.370 nan 0.000 0.447 216 R N 0.155 120.707 120.500 0.086 0.000 2.073 216 R HA -0.092 4.249 4.340 0.000 0.000 0.234 216 R C 2.398 178.760 176.300 0.102 0.000 1.134 216 R CA 0.342 56.492 56.100 0.083 0.000 0.952 216 R CB -0.383 29.960 30.300 0.072 0.000 0.850 216 R HN 0.186 nan 8.270 nan 0.000 0.433 217 L N 0.991 122.304 121.223 0.150 0.000 1.990 217 L HA -0.184 4.156 4.340 0.000 0.000 0.213 217 L C 2.377 179.293 176.870 0.076 0.000 1.072 217 L CA 2.133 57.047 54.840 0.124 0.000 0.755 217 L CB -1.351 40.743 42.059 0.060 0.000 0.889 217 L HN 0.201 nan 8.230 nan 0.000 0.432 218 A N -0.622 122.231 122.820 0.054 0.000 2.042 218 A HA -0.317 4.004 4.320 0.000 0.000 0.222 218 A C 2.351 179.954 177.584 0.030 0.000 1.167 218 A CA 2.395 54.453 52.037 0.034 0.000 0.649 218 A CB -0.418 18.599 19.000 0.029 0.000 0.809 218 A HN 0.472 nan 8.150 nan 0.000 0.457 219 K N -0.859 119.565 120.400 0.041 0.000 2.063 219 K HA 0.096 4.417 4.320 0.000 0.000 0.204 219 K C 1.761 178.384 176.600 0.038 0.000 1.039 219 K CA 1.266 57.575 56.287 0.035 0.000 0.957 219 K CB -0.228 32.295 32.500 0.038 0.000 0.764 219 K HN 0.232 nan 8.250 nan 0.000 0.447 220 R N 2.143 122.676 120.500 0.055 0.000 4.054 220 R HA 0.124 4.464 4.340 0.000 0.000 0.227 220 R C 0.023 176.358 176.300 0.059 0.000 1.902 220 R CA 0.008 56.145 56.100 0.062 0.000 1.590 220 R CB -1.358 28.991 30.300 0.081 0.000 1.245 220 R HN 0.257 nan 8.270 nan 0.000 0.647 221 Q N 0.240 120.054 119.800 0.022 0.000 2.584 221 Q HA 0.243 4.584 4.340 0.000 0.000 0.235 221 Q C -0.339 175.638 176.000 -0.039 0.000 1.079 221 Q CA 0.131 55.917 55.803 -0.029 0.000 0.977 221 Q CB 0.676 29.381 28.738 -0.055 0.000 1.293 221 Q HN 0.501 nan 8.270 nan 0.000 0.553 222 R N 0.829 121.262 120.500 -0.111 0.000 2.854 222 R HA 0.454 4.794 4.340 0.000 0.000 0.271 222 R C -2.446 173.801 176.300 -0.090 0.000 0.996 222 R CA -2.090 53.964 56.100 -0.077 0.000 0.961 222 R CB 0.936 31.174 30.300 -0.103 0.000 1.182 222 R HN 0.334 nan 8.270 nan 0.000 0.479 223 P HA 0.102 nan 4.420 nan 0.000 0.264 223 P C -0.042 177.231 177.300 -0.045 0.000 1.236 223 P CA 0.772 63.857 63.100 -0.026 0.000 0.811 223 P CB 0.467 32.174 31.700 0.012 0.000 0.840 224 G N 2.104 110.859 108.800 -0.074 0.000 2.179 224 G HA2 -0.203 3.758 3.960 0.000 0.000 0.220 224 G HA3 -0.203 3.758 3.960 0.000 0.000 0.220 224 G C 0.047 174.849 174.900 -0.164 0.000 0.990 224 G CA -0.173 44.884 45.100 -0.071 0.000 0.646 224 G HN 0.622 nan 8.290 nan 0.000 0.517 225 E N 0.467 120.473 120.200 -0.324 0.000 2.349 225 E HA 0.623 4.974 4.350 0.000 0.000 0.265 225 E C 0.318 176.674 176.600 -0.406 0.000 1.064 225 E CA -0.619 55.342 56.400 -0.731 0.000 0.886 225 E CB 0.509 29.729 29.700 -0.800 0.000 1.036 225 E HN 0.411 nan 8.360 nan 0.000 0.413 226 R N 2.230 122.519 120.500 -0.352 0.000 2.740 226 R HA 0.311 4.651 4.340 0.000 0.000 0.282 226 R C -0.982 175.328 176.300 0.016 0.000 0.969 226 R CA -1.118 54.940 56.100 -0.070 0.000 0.918 226 R CB 1.140 31.462 30.300 0.037 0.000 1.175 226 R HN 0.383 nan 8.270 nan 0.000 0.464 227 L N 2.734 123.967 121.223 0.018 0.000 2.515 227 L HA 0.099 4.439 4.340 0.000 0.000 0.281 227 L C -0.644 176.284 176.870 0.095 0.000 1.131 227 L CA 0.684 55.555 54.840 0.053 0.000 0.905 227 L CB -0.151 41.924 42.059 0.027 0.000 1.246 227 L HN 0.476 nan 8.230 nan 0.000 0.463 228 D N 4.348 124.841 120.400 0.155 0.000 2.438 228 D HA 0.165 4.805 4.640 0.000 0.000 0.257 228 D C 1.005 177.361 176.300 0.093 0.000 1.148 228 D CA -0.273 53.813 54.000 0.144 0.000 0.902 228 D CB 0.616 41.541 40.800 0.209 0.000 1.062 228 D HN 0.515 nan 8.370 nan 0.000 0.518 229 L N 2.002 123.248 121.223 0.039 0.000 2.083 229 L HA -0.088 4.252 4.340 0.000 0.000 0.209 229 L C 2.502 179.360 176.870 -0.019 0.000 1.083 229 L CA 1.144 55.978 54.840 -0.010 0.000 0.752 229 L CB -0.388 41.662 42.059 -0.016 0.000 0.899 229 L HN 0.358 nan 8.230 nan 0.000 0.433 230 A N 0.168 122.988 122.820 -0.000 0.000 1.892 230 A HA -0.305 4.015 4.320 0.000 0.000 0.218 230 A C 2.283 179.857 177.584 -0.016 0.000 1.188 230 A CA 2.375 54.404 52.037 -0.014 0.000 0.631 230 A CB -0.528 18.467 19.000 -0.007 0.000 0.822 230 A HN 0.403 nan 8.150 nan 0.000 0.447 231 M N -0.596 119.014 119.600 0.017 0.000 2.229 231 M HA 0.058 4.538 4.480 0.000 0.000 0.264 231 M C 1.824 178.139 176.300 0.025 0.000 1.063 231 M CA 1.281 56.603 55.300 0.036 0.000 1.114 231 M CB -0.604 32.048 32.600 0.087 0.000 1.387 231 M HN 0.393 nan 8.290 nan 0.000 0.420 232 L N -0.363 120.847 121.223 -0.021 0.000 1.994 232 L HA -0.177 4.163 4.340 0.000 0.000 0.208 232 L C 2.415 179.202 176.870 -0.139 0.000 1.071 232 L CA 1.572 56.313 54.840 -0.165 0.000 0.745 232 L CB -0.790 41.117 42.059 -0.253 0.000 0.892 232 L HN 0.434 nan 8.230 nan 0.000 0.431 233 A N -0.365 122.396 122.820 -0.097 0.000 1.883 233 A HA -0.256 4.064 4.320 0.000 0.000 0.217 233 A C 2.422 179.966 177.584 -0.067 0.000 1.186 233 A CA 1.964 53.956 52.037 -0.075 0.000 0.624 233 A CB -0.881 18.084 19.000 -0.059 0.000 0.822 233 A HN 0.545 nan 8.150 nan 0.000 0.444 234 A N -0.402 122.378 122.820 -0.067 0.000 1.865 234 A HA -0.132 4.188 4.320 0.000 0.000 0.217 234 A C 2.099 179.632 177.584 -0.085 0.000 1.191 234 A CA 1.860 53.849 52.037 -0.080 0.000 0.623 234 A CB -0.668 18.285 19.000 -0.078 0.000 0.826 234 A HN 0.581 nan 8.150 nan 0.000 0.444 235 I N -0.177 120.351 120.570 -0.070 0.000 2.361 235 I HA -0.193 3.977 4.170 0.000 0.000 0.251 235 I C 2.441 178.569 176.117 0.019 0.000 1.133 235 I CA 1.312 62.568 61.300 -0.073 0.000 1.413 235 I CB -0.393 37.589 38.000 -0.032 0.000 1.073 235 I HN 0.265 nan 8.210 nan 0.000 0.424 236 R N -0.467 120.030 120.500 -0.005 0.000 2.075 236 R HA -0.150 4.190 4.340 0.000 0.000 0.232 236 R C 2.460 178.776 176.300 0.027 0.000 1.126 236 R CA 1.515 57.637 56.100 0.037 0.000 0.963 236 R CB -0.416 29.887 30.300 0.006 0.000 0.858 236 R HN 0.311 nan 8.270 nan 0.000 0.435 237 R N 0.760 121.245 120.500 -0.025 0.000 2.073 237 R HA -0.113 4.227 4.340 0.000 0.000 0.234 237 R C 2.069 178.325 176.300 -0.074 0.000 1.134 237 R CA 1.440 57.512 56.100 -0.047 0.000 0.952 237 R CB -0.269 29.989 30.300 -0.071 0.000 0.850 237 R HN 0.013 nan 8.270 nan 0.000 0.433 238 V N 0.256 120.098 119.914 -0.120 0.000 2.287 238 V HA -0.279 3.841 4.120 0.000 0.000 0.248 238 V C 1.976 177.923 176.094 -0.246 0.000 1.053 238 V CA 1.879 64.049 62.300 -0.217 0.000 1.027 238 V CB -0.713 30.931 31.823 -0.298 0.000 0.646 238 V HN 0.365 nan 8.190 nan 0.000 0.447 239 Y N 1.302 121.539 120.300 -0.106 0.000 2.293 239 Y HA -0.026 4.524 4.550 0.000 0.000 0.291 239 Y C 2.493 178.365 175.900 -0.046 0.000 1.137 239 Y CA 1.320 59.378 58.100 -0.071 0.000 1.202 239 Y CB -0.932 37.499 38.460 -0.049 0.000 0.990 239 Y HN 0.268 nan 8.280 nan 0.000 0.537 240 G N -0.316 108.532 108.800 0.081 0.000 2.408 240 G HA2 -0.183 3.777 3.960 0.000 0.000 0.217 240 G HA3 -0.183 3.777 3.960 0.000 0.000 0.217 240 G C 1.588 176.489 174.900 0.002 0.000 1.150 240 G CA 0.847 45.974 45.100 0.046 0.000 0.776 240 G HN 0.364 nan 8.290 nan 0.000 0.542 241 L N -0.349 120.843 121.223 -0.051 0.000 2.141 241 L HA 0.052 4.392 4.340 0.000 0.000 0.209 241 L C 2.629 179.436 176.870 -0.104 0.000 1.094 241 L CA 0.209 54.994 54.840 -0.091 0.000 0.763 241 L CB -0.441 41.529 42.059 -0.148 0.000 0.908 241 L HN 0.197 nan 8.230 nan 0.000 0.437 242 L N 0.512 121.672 121.223 -0.105 0.000 2.017 242 L HA -0.130 4.210 4.340 0.000 0.000 0.208 242 L C 2.687 179.539 176.870 -0.030 0.000 1.073 242 L CA 2.018 56.798 54.840 -0.100 0.000 0.745 242 L CB -0.687 41.308 42.059 -0.106 0.000 0.894 242 L HN 0.137 nan 8.230 nan 0.000 0.432 243 A N -0.308 122.523 122.820 0.019 0.000 1.865 243 A HA -0.249 4.072 4.320 0.000 0.000 0.217 243 A C 2.105 179.709 177.584 0.033 0.000 1.191 243 A CA 1.983 54.043 52.037 0.038 0.000 0.623 243 A CB -0.968 18.067 19.000 0.058 0.000 0.826 243 A HN 0.590 nan 8.150 nan 0.000 0.444 244 N N -0.168 118.551 118.700 0.031 0.000 2.094 244 N HA -0.126 4.614 4.740 0.000 0.000 0.191 244 N C 1.763 177.327 175.510 0.092 0.000 1.023 244 N CA 2.047 55.133 53.050 0.059 0.000 0.857 244 N CB -0.984 37.529 38.487 0.045 0.000 1.013 244 N HN 0.537 nan 8.380 nan 0.000 0.426 245 T N 0.732 115.298 114.554 0.019 0.000 2.708 245 T HA -0.066 4.284 4.350 0.000 0.000 0.266 245 T C 2.115 176.879 174.700 0.108 0.000 1.037 245 T CA 1.210 63.313 62.100 0.005 0.000 1.146 245 T CB -0.432 68.322 68.868 -0.191 0.000 0.865 245 T HN -0.002 nan 8.240 nan 0.000 0.435 246 V N 1.455 121.400 119.914 0.051 0.000 2.407 246 V HA -0.178 3.942 4.120 0.000 0.000 0.248 246 V C 2.591 178.738 176.094 0.088 0.000 1.055 246 V CA 1.592 63.927 62.300 0.058 0.000 1.049 246 V CB -0.639 31.194 31.823 0.017 0.000 0.662 246 V HN 0.383 nan 8.190 nan 0.000 0.455 247 R N -1.121 119.433 120.500 0.090 0.000 2.066 247 R HA -0.165 4.175 4.340 0.000 0.000 0.232 247 R C 2.363 178.739 176.300 0.126 0.000 1.131 247 R CA 1.939 58.089 56.100 0.083 0.000 0.955 247 R CB -0.592 29.752 30.300 0.072 0.000 0.851 247 R HN 0.603 nan 8.270 nan 0.000 0.432 248 Y N 1.761 122.098 120.300 0.062 0.000 2.081 248 Y HA -0.264 4.286 4.550 0.000 0.000 0.280 248 Y C 2.001 177.970 175.900 0.116 0.000 1.163 248 Y CA 1.665 59.825 58.100 0.099 0.000 1.135 248 Y CB -0.450 38.096 38.460 0.143 0.000 0.970 248 Y HN -0.035 nan 8.280 nan 0.000 0.498 249 L N -0.028 121.423 121.223 0.379 0.000 2.131 249 L HA -0.267 4.073 4.340 0.000 0.000 0.210 249 L C 2.507 179.434 176.870 0.096 0.000 1.092 249 L CA 1.694 56.698 54.840 0.275 0.000 0.759 249 L CB -0.476 41.759 42.059 0.293 0.000 0.903 249 L HN 0.383 nan 8.230 nan 0.000 0.435 250 Q N -1.362 118.478 119.800 0.067 0.000 2.187 250 Q HA -0.106 4.234 4.340 0.000 0.000 0.199 250 Q C 1.858 177.853 176.000 -0.007 0.000 0.957 250 Q CA 1.112 56.934 55.803 0.031 0.000 0.857 250 Q CB -0.043 28.714 28.738 0.032 0.000 0.929 250 Q HN 0.537 nan 8.270 nan 0.000 0.453 251 C N 0.789 120.065 119.300 -0.040 0.000 2.449 251 C HA 0.275 4.735 4.460 0.000 0.000 0.322 251 C C 1.510 176.434 174.990 -0.111 0.000 1.309 251 C CA 0.313 59.290 59.018 -0.067 0.000 1.657 251 C CB -1.473 26.223 27.740 -0.074 0.000 1.718 251 C HN 0.798 nan 8.230 nan 0.000 0.596 252 G N 0.403 109.144 108.800 -0.098 0.000 2.176 252 G HA2 -0.136 3.824 3.960 0.000 0.000 0.253 252 G HA3 -0.136 3.824 3.960 0.000 0.000 0.253 252 G C 0.463 175.256 174.900 -0.179 0.000 0.979 252 G CA 0.026 45.065 45.100 -0.101 0.000 0.641 252 G HN 0.869 nan 8.290 nan 0.000 0.530 253 G N -0.167 108.393 108.800 -0.401 0.000 2.474 253 G HA2 0.467 4.427 3.960 0.000 0.000 0.233 253 G HA3 0.467 4.427 3.960 0.000 0.000 0.233 253 G C 0.232 175.087 174.900 -0.075 0.000 1.278 253 G CA 1.239 45.868 45.100 -0.784 0.000 0.861 253 G HN 1.489 nan 8.290 nan 0.000 0.567 254 S N 2.340 118.126 115.700 0.144 0.000 2.776 254 S HA 0.305 4.775 4.470 0.000 0.000 0.284 254 S C 0.924 175.632 174.600 0.180 0.000 1.160 254 S CA -0.652 57.649 58.200 0.168 0.000 1.051 254 S CB 0.251 63.438 63.200 -0.021 0.000 1.037 254 S HN 0.790 nan 8.310 nan 0.000 0.485 255 W N 5.949 127.216 121.300 -0.054 0.000 2.338 255 W HA -0.161 4.499 4.660 0.000 0.000 0.304 255 W C 1.072 177.547 176.519 -0.073 0.000 1.212 255 W CA 0.978 58.115 57.345 -0.347 0.000 1.264 255 W CB -0.806 27.828 29.460 -1.377 0.000 1.142 255 W HN 0.672 nan 8.180 nan 0.000 0.512 256 R N 0.734 120.526 120.500 -1.180 0.000 2.105 256 R HA -0.154 4.186 4.340 0.000 0.000 0.239 256 R C 2.420 178.520 176.300 -0.333 0.000 1.135 256 R CA 2.094 57.560 56.100 -1.058 0.000 0.967 256 R CB -0.502 29.111 30.300 -1.145 0.000 0.861 256 R HN 0.308 nan 8.270 nan 0.000 0.442 257 E N 0.230 120.294 120.200 -0.228 0.000 2.046 257 E HA -0.147 4.203 4.350 0.000 0.000 0.190 257 E C 0.739 177.340 176.600 0.001 0.000 0.982 257 E CA 1.112 57.458 56.400 -0.089 0.000 0.800 257 E CB 0.179 29.836 29.700 -0.072 0.000 0.756 257 E HN 0.272 nan 8.360 nan 0.000 0.449 258 D N -0.389 120.046 120.400 0.058 0.000 2.339 258 D HA -0.088 4.552 4.640 0.000 0.000 0.217 258 D C 1.194 177.546 176.300 0.086 0.000 1.050 258 D CA -0.080 53.965 54.000 0.074 0.000 0.856 258 D CB -0.372 40.508 40.800 0.133 0.000 0.922 258 D HN 0.370 nan 8.370 nan 0.000 0.518 259 W N 2.092 123.385 121.300 -0.012 0.000 2.325 259 W HA -0.184 4.476 4.660 0.000 0.000 0.299 259 W C 1.713 178.254 176.519 0.037 0.000 1.215 259 W CA 1.791 59.171 57.345 0.058 0.000 1.244 259 W CB -0.329 29.179 29.460 0.079 0.000 1.140 259 W HN 0.069 nan 8.180 nan 0.000 0.523 260 G N 0.363 109.213 108.800 0.082 0.000 2.470 260 G HA2 -0.292 3.669 3.960 0.000 0.000 0.220 260 G HA3 -0.292 3.669 3.960 0.000 0.000 0.220 260 G C 1.385 176.233 174.900 -0.086 0.000 1.121 260 G CA 0.670 45.769 45.100 -0.002 0.000 0.766 260 G HN 0.459 nan 8.290 nan 0.000 0.553 261 Q N -0.473 119.270 119.800 -0.095 0.000 2.435 261 Q HA 0.135 4.476 4.340 0.000 0.000 0.207 261 Q C 2.133 178.102 176.000 -0.051 0.000 0.956 261 Q CA -0.030 55.732 55.803 -0.069 0.000 0.917 261 Q CB 0.017 28.688 28.738 -0.111 0.000 0.997 261 Q HN 0.303 nan 8.270 nan 0.000 0.497 262 L N -0.125 120.984 121.223 -0.190 0.000 2.023 262 L HA 0.019 4.359 4.340 0.000 0.000 0.205 262 L C 1.263 178.047 176.870 -0.144 0.000 1.073 262 L CA 1.749 56.477 54.840 -0.187 0.000 0.745 262 L CB -1.300 40.500 42.059 -0.431 0.000 0.900 262 L HN 0.228 nan 8.230 nan 0.000 0.435 279 G N 0.028 108.831 108.800 0.005 0.000 2.627 279 G HA2 0.336 4.296 3.960 0.000 0.000 0.214 279 G HA3 0.336 4.296 3.960 0.000 0.000 0.214 279 G C -2.238 172.670 174.900 0.014 0.000 1.331 279 G CA -0.027 45.081 45.100 0.013 0.000 0.891 279 G HN 1.596 nan 8.290 nan 0.000 0.539 280 P HA 0.576 nan 4.420 nan 0.000 0.281 280 P C -0.084 177.235 177.300 0.031 0.000 1.264 280 P CA -0.789 62.323 63.100 0.021 0.000 0.824 280 P CB 0.927 32.643 31.700 0.026 0.000 1.092 281 R N 1.531 122.042 120.500 0.018 0.000 2.489 281 R HA 0.268 4.608 4.340 0.000 0.000 0.287 281 R C -2.155 174.199 176.300 0.090 0.000 1.053 281 R CA -0.741 55.371 56.100 0.019 0.000 1.036 281 R CB -0.769 29.495 30.300 -0.061 0.000 0.966 281 R HN 0.280 nan 8.270 nan 0.000 0.432 282 P HA 0.012 nan 4.420 nan 0.000 0.274 282 P C -1.191 176.306 177.300 0.328 0.000 1.246 282 P CA -0.312 62.923 63.100 0.225 0.000 0.795 282 P CB 0.482 32.318 31.700 0.227 0.000 1.006 283 H N 2.311 121.483 119.070 0.171 0.000 2.690 283 H HA 0.106 4.662 4.556 0.000 0.000 0.314 283 H C 1.384 176.802 175.328 0.150 0.000 1.069 283 H CA -0.014 56.129 56.048 0.159 0.000 1.436 283 H CB 0.588 30.396 29.762 0.075 0.000 1.462 283 H HN 0.432 nan 8.280 nan 0.000 0.511 284 I N 4.037 124.602 120.570 -0.008 0.000 2.290 284 I HA -0.281 3.889 4.170 0.000 0.000 0.253 284 I C 1.926 178.063 176.117 0.033 0.000 1.112 284 I CA 1.906 63.137 61.300 -0.116 0.000 1.377 284 I CB -0.260 37.666 38.000 -0.124 0.000 1.060 284 I HN 0.789 nan 8.210 nan 0.000 0.428 285 G N -0.622 108.359 108.800 0.301 0.000 2.708 285 G HA2 -0.165 3.796 3.960 0.000 0.000 0.210 285 G HA3 -0.165 3.796 3.960 0.000 0.000 0.210 285 G C 0.887 175.853 174.900 0.111 0.000 1.141 285 G CA 0.520 45.766 45.100 0.243 0.000 0.788 285 G HN 0.409 nan 8.290 nan 0.000 0.531 286 D N 0.070 120.545 120.400 0.126 0.000 2.462 286 D HA 0.118 4.758 4.640 0.000 0.000 0.221 286 D C 1.112 177.413 176.300 0.002 0.000 1.173 286 D CA 0.250 54.280 54.000 0.050 0.000 0.831 286 D CB 0.797 41.645 40.800 0.081 0.000 1.001 286 D HN 0.397 nan 8.370 nan 0.000 0.499 287 T N -3.321 111.207 114.554 -0.043 0.000 2.910 287 T HA 0.424 4.774 4.350 0.000 0.000 0.287 287 T C 1.472 176.047 174.700 -0.208 0.000 1.050 287 T CA -0.676 61.341 62.100 -0.139 0.000 1.011 287 T CB 1.176 69.916 68.868 -0.212 0.000 1.195 287 T HN -0.179 nan 8.240 nan 0.000 0.540 288 L N -0.496 120.515 121.223 -0.353 0.000 2.201 288 L HA 0.051 4.392 4.340 0.000 0.000 0.212 288 L C 2.253 178.913 176.870 -0.350 0.000 1.105 288 L CA 1.024 55.628 54.840 -0.394 0.000 0.775 288 L CB -0.694 41.112 42.059 -0.422 0.000 0.913 288 L HN 0.571 nan 8.230 nan 0.000 0.440 289 F N -0.409 119.471 119.950 -0.117 0.000 2.236 289 F HA -0.274 4.254 4.527 0.000 0.000 0.302 289 F C 2.713 178.491 175.800 -0.036 0.000 1.073 289 F CA 1.657 59.653 58.000 -0.007 0.000 1.336 289 F CB -1.363 37.638 39.000 0.002 0.000 1.040 289 F HN 0.011 nan 8.300 nan 0.000 0.507 290 T N -0.331 114.228 114.554 0.007 0.000 3.118 290 T HA 0.016 4.366 4.350 0.000 0.000 0.260 290 T C 1.986 176.604 174.700 -0.136 0.000 1.139 290 T CA 0.467 62.520 62.100 -0.078 0.000 1.085 290 T CB -0.240 68.581 68.868 -0.078 0.000 0.934 290 T HN 0.182 nan 8.240 nan 0.000 0.518 291 L N -0.438 120.601 121.223 -0.306 0.000 2.179 291 L HA 0.164 4.504 4.340 0.000 0.000 0.208 291 L C 1.005 177.672 176.870 -0.338 0.000 1.096 291 L CA 0.724 55.324 54.840 -0.400 0.000 0.779 291 L CB -0.270 41.314 42.059 -0.792 0.000 0.922 291 L HN 0.254 nan 8.230 nan 0.000 0.443 292 F N -0.312 119.655 119.950 0.029 0.000 2.757 292 F HA 0.139 4.666 4.527 0.000 0.000 0.292 292 F C 1.333 177.233 175.800 0.167 0.000 1.204 292 F CA -0.065 57.945 58.000 0.017 0.000 1.417 292 F CB -0.518 38.469 39.000 -0.021 0.000 1.001 292 F HN -0.155 nan 8.300 nan 0.000 0.508 293 R N 1.177 121.814 120.500 0.228 0.000 3.534 293 R HA 0.479 4.819 4.340 0.000 0.000 0.312 293 R C -0.103 176.282 176.300 0.143 0.000 1.419 293 R CA -0.131 56.083 56.100 0.189 0.000 1.262 293 R CB -0.088 30.197 30.300 -0.026 0.000 1.437 293 R HN 0.181 nan 8.270 nan 0.000 0.627 294 A N 1.200 124.110 122.820 0.151 0.000 2.312 294 A HA 0.475 4.796 4.320 0.000 0.000 0.326 294 A C -1.456 176.179 177.584 0.084 0.000 1.172 294 A CA -1.424 50.680 52.037 0.111 0.000 0.821 294 A CB 0.903 19.974 19.000 0.118 0.000 1.166 294 A HN 0.048 nan 8.150 nan 0.000 0.493 295 P HA -0.233 nan 4.420 nan 0.000 0.216 295 P C 0.661 178.013 177.300 0.085 0.000 1.154 295 P CA 1.635 64.778 63.100 0.073 0.000 0.865 295 P CB 0.232 31.969 31.700 0.062 0.000 0.789 296 E N -0.121 120.120 120.200 0.068 0.000 2.160 296 E HA -0.114 4.236 4.350 0.000 0.000 0.195 296 E C 1.976 178.637 176.600 0.102 0.000 0.991 296 E CA 0.982 57.424 56.400 0.070 0.000 0.810 296 E CB -0.664 29.039 29.700 0.006 0.000 0.742 296 E HN 0.343 nan 8.360 nan 0.000 0.466 297 L N 0.095 121.321 121.223 0.005 0.000 2.607 297 L HA 0.219 4.559 4.340 0.000 0.000 0.228 297 L C 0.228 177.257 176.870 0.265 0.000 1.123 297 L CA -0.204 54.633 54.840 -0.004 0.000 0.890 297 L CB -0.110 41.679 42.059 -0.450 0.000 1.103 297 L HN 0.027 nan 8.230 nan 0.000 0.468 298 L N 0.428 121.715 121.223 0.106 0.000 2.334 298 L HA 0.568 4.908 4.340 0.000 0.000 0.277 298 L C 0.537 177.165 176.870 -0.403 0.000 1.075 298 L CA -0.437 54.335 54.840 -0.114 0.000 0.804 298 L CB 1.232 43.289 42.059 -0.003 0.000 1.174 298 L HN -0.048 nan 8.230 nan 0.000 0.438 299 A N 3.229 125.583 122.820 -0.778 0.000 2.286 299 A HA 0.524 4.844 4.320 0.000 0.000 0.286 299 A C -1.739 175.717 177.584 -0.214 0.000 1.097 299 A CA -1.347 50.228 52.037 -0.769 0.000 0.821 299 A CB 0.186 18.733 19.000 -0.756 0.000 1.076 299 A HN 0.634 nan 8.150 nan 0.000 0.490 300 P HA -0.168 nan 4.420 nan 0.000 0.219 300 P C 1.072 178.354 177.300 -0.031 0.000 1.146 300 P CA 1.444 64.537 63.100 -0.011 0.000 0.808 300 P CB -0.026 31.689 31.700 0.024 0.000 0.779 301 N N -0.201 118.465 118.700 -0.057 0.000 2.573 301 N HA -0.078 4.662 4.740 0.000 0.000 0.187 301 N C 1.365 176.849 175.510 -0.043 0.000 1.107 301 N CA 1.501 54.523 53.050 -0.047 0.000 0.918 301 N CB -1.000 37.456 38.487 -0.053 0.000 0.966 301 N HN 0.221 nan 8.380 nan 0.000 0.448 302 G N -0.572 108.195 108.800 -0.056 0.000 2.195 302 G HA2 -0.240 3.720 3.960 0.000 0.000 0.246 302 G HA3 -0.240 3.720 3.960 0.000 0.000 0.246 302 G C -0.546 174.353 174.900 -0.002 0.000 0.984 302 G CA 0.303 45.394 45.100 -0.014 0.000 0.633 302 G HN 0.527 nan 8.290 nan 0.000 0.525 303 D N 0.223 120.574 120.400 -0.081 0.000 2.225 303 D HA 0.540 5.180 4.640 0.000 0.000 0.249 303 D C 1.010 177.181 176.300 -0.216 0.000 1.052 303 D CA -0.614 53.324 54.000 -0.104 0.000 0.909 303 D CB 1.095 41.813 40.800 -0.137 0.000 1.186 303 D HN 0.219 nan 8.370 nan 0.000 0.431 304 L N 2.432 123.524 121.223 -0.219 0.000 2.559 304 L HA -0.075 4.265 4.340 0.000 0.000 0.282 304 L C 0.024 176.760 176.870 -0.224 0.000 1.232 304 L CA 0.146 54.864 54.840 -0.204 0.000 0.885 304 L CB 0.138 41.985 42.059 -0.353 0.000 1.131 304 L HN 0.384 nan 8.230 nan 0.000 0.498 305 Y N 3.473 123.778 120.300 0.008 0.000 2.550 305 Y HA -0.096 4.454 4.550 0.000 0.000 0.343 305 Y C 1.719 177.407 175.900 -0.354 0.000 1.245 305 Y CA 0.241 58.239 58.100 -0.170 0.000 1.462 305 Y CB 0.141 38.462 38.460 -0.233 0.000 1.340 305 Y HN 0.570 nan 8.280 nan 0.000 0.604 306 N N 0.542 119.016 118.700 -0.377 0.000 2.289 306 N HA -0.143 4.597 4.740 0.000 0.000 0.184 306 N C 1.630 176.566 175.510 -0.957 0.000 1.016 306 N CA 1.452 53.954 53.050 -0.914 0.000 0.872 306 N CB 0.017 37.687 38.487 -1.361 0.000 0.973 306 N HN 0.464 nan 8.380 nan 0.000 0.433 307 V N -0.003 119.547 119.914 -0.606 0.000 2.343 307 V HA -0.198 3.922 4.120 0.000 0.000 0.247 307 V C 1.773 177.713 176.094 -0.256 0.000 1.051 307 V CA 1.575 63.651 62.300 -0.374 0.000 1.036 307 V CB -0.939 30.519 31.823 -0.609 0.000 0.654 307 V HN 0.079 nan 8.190 nan 0.000 0.451 308 F N 1.377 121.251 119.950 -0.126 0.000 2.219 308 F HA 0.303 4.830 4.527 0.000 0.000 0.294 308 F C 2.622 178.286 175.800 -0.227 0.000 1.086 308 F CA 0.519 58.408 58.000 -0.185 0.000 1.330 308 F CB -1.458 37.429 39.000 -0.188 0.000 1.047 308 F HN 0.094 nan 8.300 nan 0.000 0.495 309 A N 0.276 123.054 122.820 -0.070 0.000 1.892 309 A HA -0.212 4.108 4.320 0.000 0.000 0.218 309 A C 2.061 179.716 177.584 0.119 0.000 1.188 309 A CA 1.672 53.685 52.037 -0.040 0.000 0.631 309 A CB -1.393 17.538 19.000 -0.116 0.000 0.822 309 A HN 0.495 nan 8.150 nan 0.000 0.447 310 W N -0.494 120.843 121.300 0.062 0.000 2.392 310 W HA -0.013 4.647 4.660 0.000 0.000 0.279 310 W C 2.700 179.235 176.519 0.026 0.000 1.225 310 W CA 0.721 58.098 57.345 0.053 0.000 1.233 310 W CB -1.076 28.384 29.460 0.001 0.000 1.122 310 W HN 0.505 nan 8.180 nan 0.000 0.561 311 A N 0.223 123.150 122.820 0.178 0.000 1.854 311 A HA -0.123 4.197 4.320 0.000 0.000 0.214 311 A C 2.105 179.686 177.584 -0.006 0.000 1.192 311 A CA 1.173 53.243 52.037 0.055 0.000 0.611 311 A CB -1.079 17.906 19.000 -0.024 0.000 0.832 311 A HN 0.170 nan 8.150 nan 0.000 0.442 312 L N -0.195 120.952 121.223 -0.127 0.000 2.189 312 L HA -0.227 4.114 4.340 0.000 0.000 0.214 312 L C 1.807 178.705 176.870 0.047 0.000 1.097 312 L CA 1.230 55.933 54.840 -0.229 0.000 0.764 312 L CB -0.561 40.987 42.059 -0.852 0.000 0.900 312 L HN 0.349 nan 8.230 nan 0.000 0.436 313 D N -0.654 119.897 120.400 0.253 0.000 2.144 313 D HA -0.127 4.513 4.640 0.000 0.000 0.200 313 D C 2.259 178.708 176.300 0.247 0.000 0.978 313 D CA 1.046 55.279 54.000 0.387 0.000 0.833 313 D CB 0.024 41.047 40.800 0.372 0.000 0.961 313 D HN 0.129 nan 8.370 nan 0.000 0.470 314 V N 0.961 120.973 119.914 0.163 0.000 2.591 314 V HA -0.135 3.985 4.120 0.000 0.000 0.249 314 V C 2.360 178.513 176.094 0.098 0.000 1.053 314 V CA 0.640 63.006 62.300 0.111 0.000 1.068 314 V CB -0.285 31.582 31.823 0.074 0.000 0.689 314 V HN 0.124 nan 8.190 nan 0.000 0.462 315 L N 1.224 122.500 121.223 0.089 0.000 2.083 315 L HA -0.094 4.246 4.340 0.000 0.000 0.209 315 L C 2.347 179.278 176.870 0.102 0.000 1.083 315 L CA 2.448 57.323 54.840 0.058 0.000 0.752 315 L CB -0.741 41.330 42.059 0.021 0.000 0.899 315 L HN 0.215 nan 8.230 nan 0.000 0.433 316 A N -0.887 122.075 122.820 0.237 0.000 1.970 316 A HA -0.146 4.175 4.320 0.000 0.000 0.216 316 A C 2.380 180.088 177.584 0.208 0.000 1.170 316 A CA 1.395 53.623 52.037 0.319 0.000 0.645 316 A CB -0.457 18.883 19.000 0.566 0.000 0.816 316 A HN 0.502 nan 8.150 nan 0.000 0.447 317 K N -0.374 120.128 120.400 0.169 0.000 2.001 317 K HA -0.134 4.186 4.320 0.000 0.000 0.208 317 K C 2.214 178.859 176.600 0.074 0.000 1.048 317 K CA 1.076 57.433 56.287 0.116 0.000 0.932 317 K CB -0.182 32.378 32.500 0.100 0.000 0.715 317 K HN 0.224 nan 8.250 nan 0.000 0.437 318 R N 0.798 121.334 120.500 0.060 0.000 2.094 318 R HA -0.162 4.178 4.340 0.000 0.000 0.239 318 R C 2.375 178.676 176.300 0.000 0.000 1.137 318 R CA 1.721 57.838 56.100 0.028 0.000 0.943 318 R CB -0.971 29.344 30.300 0.025 0.000 0.850 318 R HN 0.349 nan 8.270 nan 0.000 0.433 319 L N 0.049 121.276 121.223 0.005 0.000 2.240 319 L HA 0.054 4.394 4.340 0.000 0.000 0.211 319 L C 2.688 179.554 176.870 -0.007 0.000 1.106 319 L CA 0.583 55.410 54.840 -0.022 0.000 0.793 319 L CB -0.449 41.592 42.059 -0.029 0.000 0.927 319 L HN 0.130 nan 8.230 nan 0.000 0.446 320 R N 0.949 121.471 120.500 0.037 0.000 2.200 320 R HA -0.154 4.186 4.340 0.000 0.000 0.234 320 R C 1.846 178.142 176.300 -0.007 0.000 1.127 320 R CA 1.624 57.751 56.100 0.045 0.000 0.989 320 R CB -0.005 30.345 30.300 0.083 0.000 0.869 320 R HN 0.462 nan 8.270 nan 0.000 0.459 321 S N -1.228 114.443 115.700 -0.049 0.000 2.554 321 S HA 0.229 4.699 4.470 0.000 0.000 0.226 321 S C 0.602 175.027 174.600 -0.290 0.000 0.980 321 S CA -0.622 57.507 58.200 -0.119 0.000 0.939 321 S CB 0.199 63.356 63.200 -0.071 0.000 0.832 321 S HN 0.100 nan 8.310 nan 0.000 0.486 322 M N 1.870 121.335 119.600 -0.225 0.000 2.247 322 M HA 0.306 4.786 4.480 0.000 0.000 0.326 322 M C -0.567 175.583 176.300 -0.249 0.000 1.134 322 M CA 0.042 55.190 55.300 -0.254 0.000 1.136 322 M CB 0.479 32.982 32.600 -0.162 0.000 1.454 322 M HN 0.290 nan 8.290 nan 0.000 0.467 323 H N 0.200 119.322 119.070 0.088 0.000 2.718 323 H HA 0.417 4.973 4.556 0.000 0.000 0.295 323 H C -1.121 174.291 175.328 0.139 0.000 1.051 323 H CA -0.791 55.319 56.048 0.102 0.000 1.260 323 H CB 0.832 30.774 29.762 0.300 0.000 1.403 323 H HN 0.282 nan 8.280 nan 0.000 0.488 324 V N 4.524 124.467 119.914 0.049 0.000 2.509 324 V HA 0.245 4.365 4.120 0.000 0.000 0.284 324 V C -0.367 175.666 176.094 -0.103 0.000 1.047 324 V CA -0.251 62.096 62.300 0.079 0.000 0.952 324 V CB 0.264 32.110 31.823 0.039 0.000 0.988 324 V HN 0.509 nan 8.190 nan 0.000 0.469 325 F N 4.088 124.095 119.950 0.095 0.000 2.576 325 F HA 0.665 5.192 4.527 0.000 0.000 0.313 325 F C -0.211 175.635 175.800 0.078 0.000 1.078 325 F CA -0.983 57.063 58.000 0.077 0.000 0.921 325 F CB 1.786 40.829 39.000 0.072 0.000 1.232 325 F HN 0.149 nan 8.300 nan 0.000 0.459 326 I N 3.697 124.397 120.570 0.218 0.000 2.474 326 I HA 0.472 4.642 4.170 0.000 0.000 0.294 326 I C -0.930 175.265 176.117 0.130 0.000 1.005 326 I CA -0.902 60.492 61.300 0.157 0.000 1.113 326 I CB 1.548 39.611 38.000 0.105 0.000 1.289 326 I HN 0.400 nan 8.210 nan 0.000 0.436 327 L N 5.052 126.343 121.223 0.113 0.000 2.362 327 L HA 0.580 4.920 4.340 0.000 0.000 0.271 327 L C -0.680 176.152 176.870 -0.063 0.000 1.002 327 L CA -0.134 54.697 54.840 -0.014 0.000 0.818 327 L CB 1.679 43.684 42.059 -0.090 0.000 1.298 327 L HN 0.437 nan 8.230 nan 0.000 0.420 328 D N 2.621 122.933 120.400 -0.146 0.000 2.313 328 D HA 0.153 4.793 4.640 0.000 0.000 0.239 328 D C -0.311 175.840 176.300 -0.247 0.000 1.142 328 D CA 0.282 54.222 54.000 -0.100 0.000 0.847 328 D CB 0.610 41.376 40.800 -0.056 0.000 1.082 328 D HN 0.529 nan 8.370 nan 0.000 0.480 329 Y N 1.362 121.644 120.300 -0.030 0.000 2.493 329 Y HA 0.104 4.655 4.550 0.000 0.000 0.275 329 Y C 1.067 176.942 175.900 -0.042 0.000 1.183 329 Y CA -0.276 57.798 58.100 -0.043 0.000 1.258 329 Y CB 0.533 38.948 38.460 -0.076 0.000 1.108 329 Y HN 0.308 nan 8.280 nan 0.000 0.521 330 D N 1.355 121.784 120.400 0.047 0.000 2.881 330 D HA 0.054 4.694 4.640 0.000 0.000 0.240 330 D C -0.216 176.087 176.300 0.006 0.000 1.249 330 D CA 0.090 54.108 54.000 0.030 0.000 0.839 330 D CB -0.228 40.586 40.800 0.025 0.000 1.042 330 D HN 0.492 nan 8.370 nan 0.000 0.475 331 Q N -1.720 118.077 119.800 -0.005 0.000 2.462 331 Q HA 0.401 4.742 4.340 0.000 0.000 0.285 331 Q C -0.418 175.575 176.000 -0.012 0.000 1.035 331 Q CA -1.049 54.742 55.803 -0.019 0.000 0.799 331 Q CB 0.771 29.483 28.738 -0.044 0.000 1.452 331 Q HN 0.025 nan 8.270 nan 0.000 0.404 332 S N 0.178 115.871 115.700 -0.011 0.000 2.563 332 S HA 0.071 4.541 4.470 0.000 0.000 0.269 332 S C -1.728 172.866 174.600 -0.011 0.000 1.364 332 S CA -0.218 57.979 58.200 -0.005 0.000 1.010 332 S CB 0.134 63.330 63.200 -0.008 0.000 0.877 332 S HN 0.601 nan 8.310 nan 0.000 0.549 333 P HA -0.055 nan 4.420 nan 0.000 0.216 333 P C 1.492 178.780 177.300 -0.021 0.000 1.153 333 P CA 2.049 65.149 63.100 0.000 0.000 0.858 333 P CB -0.245 31.459 31.700 0.006 0.000 0.789 334 A N -0.738 122.068 122.820 -0.023 0.000 2.066 334 A HA 0.061 4.381 4.320 0.000 0.000 0.218 334 A C 2.357 179.916 177.584 -0.040 0.000 1.157 334 A CA 1.625 53.643 52.037 -0.030 0.000 0.670 334 A CB -1.574 17.411 19.000 -0.025 0.000 0.804 334 A HN 0.272 nan 8.150 nan 0.000 0.453 335 G N -0.648 108.126 108.800 -0.043 0.000 2.394 335 G HA2 -0.199 3.762 3.960 0.000 0.000 0.214 335 G HA3 -0.199 3.762 3.960 0.000 0.000 0.214 335 G C 1.537 176.385 174.900 -0.086 0.000 1.176 335 G CA 1.295 46.362 45.100 -0.055 0.000 0.786 335 G HN 0.511 nan 8.290 nan 0.000 0.533 336 C N 0.141 119.375 119.300 -0.111 0.000 2.425 336 C HA 0.088 4.548 4.460 0.000 0.000 0.277 336 C C 2.757 177.664 174.990 -0.138 0.000 1.280 336 C CA 0.601 59.504 59.018 -0.192 0.000 1.744 336 C CB -0.819 26.765 27.740 -0.260 0.000 1.989 336 C HN 0.461 nan 8.230 nan 0.000 0.491 337 R N 1.369 121.817 120.500 -0.087 0.000 2.080 337 R HA -0.158 4.182 4.340 0.000 0.000 0.236 337 R C 1.611 177.870 176.300 -0.068 0.000 1.137 337 R CA 2.092 58.151 56.100 -0.069 0.000 0.943 337 R CB -0.586 29.681 30.300 -0.055 0.000 0.846 337 R HN 0.506 nan 8.270 nan 0.000 0.431 338 D N 0.078 120.440 120.400 -0.063 0.000 2.144 338 D HA -0.081 4.559 4.640 0.000 0.000 0.200 338 D C 1.756 178.020 176.300 -0.059 0.000 0.978 338 D CA 1.253 55.221 54.000 -0.054 0.000 0.833 338 D CB -0.202 40.571 40.800 -0.045 0.000 0.961 338 D HN 0.348 nan 8.370 nan 0.000 0.470 339 A N 1.177 123.951 122.820 -0.076 0.000 1.858 339 A HA -0.158 4.162 4.320 0.000 0.000 0.216 339 A C 2.184 179.723 177.584 -0.075 0.000 1.190 339 A CA 1.104 53.094 52.037 -0.080 0.000 0.617 339 A CB -0.806 18.124 19.000 -0.118 0.000 0.827 339 A HN 0.237 nan 8.150 nan 0.000 0.443 340 L N -0.526 120.641 121.223 -0.094 0.000 2.083 340 L HA -0.052 4.288 4.340 0.000 0.000 0.209 340 L C 2.153 178.981 176.870 -0.070 0.000 1.083 340 L CA 1.497 56.291 54.840 -0.077 0.000 0.752 340 L CB -0.399 41.617 42.059 -0.071 0.000 0.899 340 L HN 0.422 nan 8.230 nan 0.000 0.433 341 L N -0.513 120.671 121.223 -0.065 0.000 2.191 341 L HA -0.213 4.128 4.340 0.000 0.000 0.212 341 L C 2.434 179.270 176.870 -0.055 0.000 1.103 341 L CA 1.750 56.554 54.840 -0.060 0.000 0.769 341 L CB -0.221 41.806 42.059 -0.053 0.000 0.908 341 L HN 0.585 nan 8.230 nan 0.000 0.438 342 Q N 0.367 120.138 119.800 -0.048 0.000 2.008 342 Q HA -0.168 4.172 4.340 0.000 0.000 0.196 342 Q C 2.084 178.064 176.000 -0.033 0.000 0.973 342 Q CA 1.657 57.440 55.803 -0.033 0.000 0.826 342 Q CB -0.742 27.983 28.738 -0.023 0.000 0.894 342 Q HN 0.456 nan 8.270 nan 0.000 0.439 343 L N 0.610 121.813 121.223 -0.033 0.000 2.129 343 L HA -0.203 4.137 4.340 0.000 0.000 0.212 343 L C 2.479 179.256 176.870 -0.155 0.000 1.087 343 L CA 1.629 56.448 54.840 -0.034 0.000 0.757 343 L CB -1.046 41.003 42.059 -0.017 0.000 0.896 343 L HN 0.359 nan 8.230 nan 0.000 0.434 344 T N -0.865 113.593 114.554 -0.160 0.000 2.721 344 T HA -0.214 4.136 4.350 0.000 0.000 0.268 344 T C 2.135 176.745 174.700 -0.148 0.000 1.038 344 T CA 1.815 63.803 62.100 -0.188 0.000 1.145 344 T CB -0.115 68.678 68.868 -0.125 0.000 0.858 344 T HN 0.332 nan 8.240 nan 0.000 0.459 345 S N 0.225 115.874 115.700 -0.086 0.000 2.419 345 S HA -0.003 4.468 4.470 0.000 0.000 0.233 345 S C 1.997 176.577 174.600 -0.033 0.000 1.016 345 S CA 0.983 59.152 58.200 -0.052 0.000 0.974 345 S CB -0.295 62.889 63.200 -0.028 0.000 0.786 345 S HN 0.630 nan 8.310 nan 0.000 0.492 346 G N 0.625 109.418 108.800 -0.012 0.000 3.181 346 G HA2 0.279 4.240 3.960 0.000 0.000 0.219 346 G HA3 0.279 4.240 3.960 0.000 0.000 0.219 346 G C 0.191 175.148 174.900 0.096 0.000 1.182 346 G CA -0.265 44.879 45.100 0.074 0.000 0.791 346 G HN 0.321 nan 8.290 nan 0.000 0.537 347 M N 0.759 120.308 119.600 -0.085 0.000 2.342 347 M HA 0.299 4.780 4.480 0.000 0.000 0.332 347 M C -0.241 176.026 176.300 -0.055 0.000 1.166 347 M CA -0.572 54.647 55.300 -0.134 0.000 1.086 347 M CB 2.202 34.587 32.600 -0.359 0.000 1.541 347 M HN -0.246 nan 8.290 nan 0.000 0.462 348 V N 2.650 122.534 119.914 -0.050 0.000 2.530 348 V HA 0.148 4.268 4.120 0.000 0.000 0.282 348 V C 0.145 176.253 176.094 0.022 0.000 1.048 348 V CA -0.419 61.858 62.300 -0.038 0.000 0.997 348 V CB 0.560 32.329 31.823 -0.091 0.000 0.987 348 V HN 0.834 nan 8.190 nan 0.000 0.477 349 Q N 2.238 122.036 119.800 -0.004 0.000 2.427 349 Q HA 0.823 5.163 4.340 0.000 0.000 0.232 349 Q C -0.106 175.882 176.000 -0.021 0.000 1.018 349 Q CA -0.705 55.090 55.803 -0.014 0.000 0.965 349 Q CB 2.113 30.816 28.738 -0.059 0.000 1.232 349 Q HN 0.943 nan 8.270 nan 0.000 0.510 350 T N -2.754 111.766 114.554 -0.057 0.000 2.802 350 T HA 0.387 4.737 4.350 0.000 0.000 0.311 350 T C -1.117 173.503 174.700 -0.133 0.000 1.405 350 T CA -0.852 61.210 62.100 -0.063 0.000 1.016 350 T CB 0.730 69.636 68.868 0.063 0.000 1.352 350 T HN 0.561 nan 8.240 nan 0.000 0.498 351 H N -0.533 118.575 119.070 0.063 0.000 2.544 351 H HA 0.645 5.201 4.556 0.000 0.000 0.365 351 H C 0.599 175.969 175.328 0.069 0.000 1.268 351 H CA -0.080 56.002 56.048 0.057 0.000 1.400 351 H CB 0.940 30.732 29.762 0.050 0.000 1.538 351 H HN 0.713 nan 8.280 nan 0.000 0.597 352 V N -1.325 118.714 119.914 0.208 0.000 2.850 352 V HA 0.228 4.348 4.120 0.000 0.000 0.315 352 V C 0.995 177.184 176.094 0.159 0.000 1.064 352 V CA -0.766 61.632 62.300 0.164 0.000 0.979 352 V CB 1.645 33.541 31.823 0.122 0.000 1.039 352 V HN 0.861 nan 8.190 nan 0.000 0.452 353 T N 1.889 116.542 114.554 0.164 0.000 2.708 353 T HA -0.015 4.335 4.350 0.000 0.000 0.266 353 T C 0.788 175.547 174.700 0.098 0.000 1.037 353 T CA 2.164 64.332 62.100 0.114 0.000 1.146 353 T CB -0.133 68.779 68.868 0.073 0.000 0.865 353 T HN 0.934 nan 8.240 nan 0.000 0.435 354 T N 1.459 116.093 114.554 0.134 0.000 2.912 354 T HA 0.342 4.693 4.350 0.000 0.000 0.288 354 T C -1.857 172.896 174.700 0.088 0.000 1.030 354 T CA -1.571 60.589 62.100 0.100 0.000 1.020 354 T CB 2.035 70.973 68.868 0.116 0.000 1.056 354 T HN -0.065 nan 8.240 nan 0.000 0.480 355 P HA -0.033 nan 4.420 nan 0.000 0.218 355 P C 1.364 178.688 177.300 0.041 0.000 1.149 355 P CA 0.877 64.006 63.100 0.049 0.000 0.817 355 P CB -0.204 31.517 31.700 0.036 0.000 0.785 356 G N -0.420 108.406 108.800 0.043 0.000 3.210 356 G HA2 -0.009 3.951 3.960 0.000 0.000 0.220 356 G HA3 -0.009 3.951 3.960 0.000 0.000 0.220 356 G C 1.326 176.236 174.900 0.017 0.000 1.200 356 G CA 0.012 45.129 45.100 0.029 0.000 0.834 356 G HN 0.179 nan 8.290 nan 0.000 0.524 357 S N 0.382 116.099 115.700 0.028 0.000 2.414 357 S HA 0.016 4.486 4.470 0.000 0.000 0.227 357 S C 2.296 176.792 174.600 -0.174 0.000 1.022 357 S CA -0.010 58.148 58.200 -0.070 0.000 0.958 357 S CB 0.002 63.269 63.200 0.112 0.000 0.797 357 S HN 0.274 nan 8.310 nan 0.000 0.493 358 I N 2.262 122.792 120.570 -0.068 0.000 2.127 358 I HA -0.108 4.062 4.170 0.000 0.000 0.241 358 I C -0.824 175.247 176.117 -0.077 0.000 1.075 358 I CA 1.482 62.745 61.300 -0.062 0.000 1.334 358 I CB -2.595 35.392 38.000 -0.023 0.000 1.040 358 I HN 0.172 nan 8.210 nan 0.000 0.405 359 P HA -0.082 nan 4.420 nan 0.000 0.216 359 P C 1.767 179.026 177.300 -0.068 0.000 1.153 359 P CA 1.647 64.717 63.100 -0.051 0.000 0.848 359 P CB -0.155 31.526 31.700 -0.031 0.000 0.787 360 T N -0.123 114.373 114.554 -0.098 0.000 2.684 360 T HA -0.135 4.215 4.350 0.000 0.000 0.267 360 T C 1.793 176.408 174.700 -0.143 0.000 1.036 360 T CA 1.251 63.281 62.100 -0.117 0.000 1.148 360 T CB -1.043 67.714 68.868 -0.185 0.000 0.863 360 T HN 0.073 nan 8.240 nan 0.000 0.436 361 I N 0.604 121.049 120.570 -0.208 0.000 2.286 361 I HA -0.186 3.984 4.170 0.000 0.000 0.248 361 I C 2.874 178.932 176.117 -0.100 0.000 1.115 361 I CA 0.653 61.861 61.300 -0.153 0.000 1.392 361 I CB -0.483 37.431 38.000 -0.143 0.000 1.065 361 I HN 0.366 nan 8.210 nan 0.000 0.418 362 C N 1.124 120.370 119.300 -0.090 0.000 2.429 362 C HA -0.187 4.273 4.460 0.000 0.000 0.277 362 C C 2.481 177.435 174.990 -0.059 0.000 1.262 362 C CA 1.366 60.340 59.018 -0.073 0.000 1.733 362 C CB -0.982 26.724 27.740 -0.058 0.000 2.010 362 C HN 0.504 nan 8.230 nan 0.000 0.483 363 D N 0.226 120.598 120.400 -0.048 0.000 2.194 363 D HA -0.085 4.555 4.640 0.000 0.000 0.204 363 D C 1.932 178.222 176.300 -0.016 0.000 0.964 363 D CA 0.882 54.864 54.000 -0.029 0.000 0.846 363 D CB -0.411 40.376 40.800 -0.021 0.000 0.962 363 D HN 0.494 nan 8.370 nan 0.000 0.490 364 L N 1.398 122.612 121.223 -0.016 0.000 2.046 364 L HA -0.052 4.288 4.340 0.000 0.000 0.208 364 L C 2.150 179.035 176.870 0.025 0.000 1.077 364 L CA 1.840 56.690 54.840 0.017 0.000 0.747 364 L CB -0.879 41.194 42.059 0.023 0.000 0.896 364 L HN -0.080 nan 8.230 nan 0.000 0.432 365 A N -0.028 122.769 122.820 -0.039 0.000 1.873 365 A HA -0.172 4.148 4.320 0.000 0.000 0.215 365 A C 2.419 179.981 177.584 -0.036 0.000 1.186 365 A CA 1.700 53.678 52.037 -0.097 0.000 0.616 365 A CB -0.553 18.325 19.000 -0.204 0.000 0.823 365 A HN 0.536 nan 8.150 nan 0.000 0.442 366 R N -0.875 119.606 120.500 -0.032 0.000 2.081 366 R HA -0.096 4.245 4.340 0.000 0.000 0.235 366 R C 2.282 178.586 176.300 0.006 0.000 1.131 366 R CA 1.855 57.947 56.100 -0.014 0.000 0.960 366 R CB -0.894 29.394 30.300 -0.019 0.000 0.856 366 R HN 0.534 nan 8.270 nan 0.000 0.436 367 T N 1.241 115.802 114.554 0.012 0.000 2.708 367 T HA -0.164 4.186 4.350 0.000 0.000 0.266 367 T C 1.425 176.131 174.700 0.010 0.000 1.037 367 T CA 1.342 63.445 62.100 0.004 0.000 1.146 367 T CB -0.379 68.492 68.868 0.006 0.000 0.865 367 T HN 0.188 nan 8.240 nan 0.000 0.435 368 F N 2.501 122.388 119.950 -0.104 0.000 2.091 368 F HA -0.106 4.421 4.527 0.000 0.000 0.299 368 F C 2.401 178.105 175.800 -0.159 0.000 1.103 368 F CA 1.047 58.965 58.000 -0.137 0.000 1.228 368 F CB -0.829 38.073 39.000 -0.163 0.000 0.984 368 F HN 0.148 nan 8.300 nan 0.000 0.477 369 A N 0.992 123.923 122.820 0.185 0.000 1.851 369 A HA -0.254 4.066 4.320 0.000 0.000 0.216 369 A C 2.427 179.989 177.584 -0.038 0.000 1.195 369 A CA 2.051 54.130 52.037 0.070 0.000 0.622 369 A CB -1.110 17.906 19.000 0.026 0.000 0.831 369 A HN 0.518 nan 8.150 nan 0.000 0.444 370 R N -0.184 120.294 120.500 -0.036 0.000 2.117 370 R HA -0.213 4.128 4.340 0.000 0.000 0.243 370 R C 2.105 178.350 176.300 -0.092 0.000 1.143 370 R CA 2.104 58.174 56.100 -0.051 0.000 0.968 370 R CB -0.296 29.983 30.300 -0.035 0.000 0.863 370 R HN 0.724 nan 8.270 nan 0.000 0.444 371 E N -0.418 119.697 120.200 -0.141 0.000 2.140 371 E HA -0.071 4.280 4.350 0.000 0.000 0.191 371 E C 1.519 177.978 176.600 -0.235 0.000 0.973 371 E CA 0.780 57.077 56.400 -0.172 0.000 0.829 371 E CB 0.197 29.794 29.700 -0.172 0.000 0.781 371 E HN 0.402 nan 8.360 nan 0.000 0.466 372 M N 0.103 119.474 119.600 -0.382 0.000 2.313 372 M HA 0.242 4.723 4.480 0.000 0.000 0.273 372 M C 0.693 176.789 176.300 -0.341 0.000 1.049 372 M CA -0.128 54.910 55.300 -0.437 0.000 1.004 372 M CB 1.669 33.799 32.600 -0.784 0.000 1.461 372 M HN -0.013 nan 8.290 nan 0.000 0.514 373 G N 1.156 109.821 108.800 -0.226 0.000 2.483 373 G HA2 0.418 4.378 3.960 0.000 0.000 0.248 373 G HA3 0.418 4.378 3.960 0.000 0.000 0.248 373 G C -0.346 174.493 174.900 -0.101 0.000 1.248 373 G CA 0.109 45.130 45.100 -0.132 0.000 0.838 373 G HN 0.347 nan 8.290 nan 0.000 0.566 374 E N 0.000 120.159 120.200 -0.068 0.000 2.725 374 E HA 0.000 4.350 4.350 0.000 0.000 0.291 374 E CA 0.000 56.379 56.400 -0.036 0.000 0.976 374 E CB 0.000 29.671 29.700 -0.049 0.000 0.812 374 E HN 0.000 nan 8.360 nan 0.000 0.440