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 1ki8_1_A DATA FIRST_RESID 46 DATA SEQUENCE MPTLLRVYID GPHGMGKTTT TQLLVALXXX XDIVYVPEPM TYWRVLGASE DATA SEQUENCE TIANIYTTQH RLDQGEISAG DAAVVMTSAQ ITMGMPYAVT DAVLAPHIGG DATA SEQUENCE EAGSSXAPPP 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 0.000 176.406 176.300 0.177 0.000 1.140 46 M CA 0.000 55.350 55.300 0.084 0.000 0.988 46 M CB 0.000 32.649 32.600 0.082 0.000 1.302 47 P HA 0.583 nan 4.420 nan 0.000 0.272 47 P C -0.013 177.342 177.300 0.092 0.000 1.240 47 P CA 0.434 63.593 63.100 0.099 0.000 0.791 47 P CB 0.840 32.574 31.700 0.057 0.000 0.978 48 T N -1.258 113.305 114.554 0.015 0.000 2.895 48 T HA 0.591 4.941 4.350 -0.000 0.000 0.283 48 T C -0.433 174.245 174.700 -0.036 0.000 1.014 48 T CA -0.765 61.291 62.100 -0.075 0.000 1.037 48 T CB 1.062 69.820 68.868 -0.183 0.000 1.006 48 T HN 0.334 nan 8.240 nan 0.000 0.468 49 L N 2.460 123.663 121.223 -0.034 0.000 2.354 49 L HA 0.751 5.091 4.340 -0.000 0.000 0.269 49 L C -1.422 175.441 176.870 -0.012 0.000 1.005 49 L CA -1.169 53.667 54.840 -0.007 0.000 0.819 49 L CB 1.892 43.968 42.059 0.027 0.000 1.311 49 L HN 0.808 nan 8.230 nan 0.000 0.423 50 L N 4.972 126.191 121.223 -0.007 0.000 2.372 50 L HA 0.564 4.904 4.340 -0.000 0.000 0.273 50 L C -1.049 175.833 176.870 0.020 0.000 0.989 50 L CA -0.435 54.403 54.840 -0.003 0.000 0.841 50 L CB 1.282 43.323 42.059 -0.030 0.000 1.225 50 L HN 0.805 nan 8.230 nan 0.000 0.414 51 R N 3.602 124.143 120.500 0.068 0.000 2.407 51 R HA 0.710 5.050 4.340 -0.000 0.000 0.303 51 R C -1.097 175.250 176.300 0.078 0.000 0.981 51 R CA -0.610 55.539 56.100 0.082 0.000 0.905 51 R CB 2.349 32.742 30.300 0.156 0.000 1.099 51 R HN 0.405 nan 8.270 nan 0.000 0.459 52 V N 3.971 123.888 119.914 0.005 0.000 2.577 52 V HA 0.318 4.438 4.120 -0.000 0.000 0.303 52 V C -1.295 174.826 176.094 0.045 0.000 1.042 52 V CA -0.938 61.410 62.300 0.080 0.000 0.872 52 V CB 1.581 33.425 31.823 0.034 0.000 0.998 52 V HN 0.622 nan 8.190 nan 0.000 0.423 53 Y N 4.431 124.870 120.300 0.231 0.000 2.356 53 Y HA 0.547 5.097 4.550 -0.000 0.000 0.334 53 Y C 0.157 176.205 175.900 0.245 0.000 0.958 53 Y CA -1.158 57.102 58.100 0.265 0.000 1.196 53 Y CB 1.170 39.774 38.460 0.240 0.000 1.137 53 Y HN 0.378 nan 8.280 nan 0.000 0.485 54 I N 4.099 124.879 120.570 0.350 0.000 2.396 54 I HA 0.213 4.383 4.170 -0.000 0.000 0.289 54 I C 0.163 176.460 176.117 0.300 0.000 1.056 54 I CA -0.105 61.373 61.300 0.296 0.000 1.365 54 I CB 0.335 38.497 38.000 0.271 0.000 1.407 54 I HN 0.642 nan 8.210 nan 0.000 0.509 55 D N 3.030 123.577 120.400 0.246 0.000 2.626 55 D HA 0.783 5.423 4.640 -0.000 0.000 0.278 55 D C -0.246 176.021 176.300 -0.055 0.000 1.211 55 D CA 0.137 54.243 54.000 0.178 0.000 0.903 55 D CB 2.968 43.950 40.800 0.303 0.000 1.408 55 D HN 0.715 nan 8.370 nan 0.000 0.454 56 G N 0.151 108.643 108.800 -0.514 0.000 2.346 56 G HA2 0.119 4.079 3.960 -0.000 0.000 0.294 56 G HA3 0.119 4.079 3.960 -0.000 0.000 0.294 56 G C -3.070 171.216 174.900 -1.023 0.000 1.294 56 G CA -0.915 43.521 45.100 -1.107 0.000 0.962 56 G HN 0.367 nan 8.290 nan 0.000 0.508 57 P HA 0.248 nan 4.420 nan 0.000 0.272 57 P C -0.220 177.077 177.300 -0.005 0.000 1.230 57 P CA -0.253 62.757 63.100 -0.151 0.000 0.788 57 P CB 0.215 31.916 31.700 0.002 0.000 0.949 58 H N 0.258 119.439 119.070 0.187 0.000 2.615 58 H HA 0.358 4.914 4.556 -0.000 0.000 0.363 58 H C 1.125 176.586 175.328 0.223 0.000 1.148 58 H CA -0.167 55.987 56.048 0.177 0.000 1.401 58 H CB -0.160 29.749 29.762 0.245 0.000 1.461 58 H HN 0.774 nan 8.280 nan 0.000 0.588 59 G N 1.539 110.446 108.800 0.179 0.000 2.175 59 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.244 59 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.244 59 G C 0.828 175.716 174.900 -0.020 0.000 0.982 59 G CA 0.372 45.567 45.100 0.158 0.000 0.641 59 G HN 0.581 nan 8.290 nan 0.000 0.527 60 M N 0.190 119.599 119.600 -0.318 0.000 2.502 60 M HA 0.339 4.819 4.480 -0.000 0.000 0.243 60 M C 1.858 177.814 176.300 -0.574 0.000 1.130 60 M CA 1.212 56.136 55.300 -0.626 0.000 1.055 60 M CB 0.441 32.469 32.600 -0.954 0.000 1.457 60 M HN 1.224 nan 8.290 nan 0.000 0.488 61 G N 1.683 110.290 108.800 -0.321 0.000 2.131 61 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.201 61 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.201 61 G C 0.820 175.661 174.900 -0.097 0.000 1.000 61 G CA 0.582 45.594 45.100 -0.146 0.000 0.680 61 G HN 0.458 nan 8.290 nan 0.000 0.514 62 K N 0.395 120.675 120.400 -0.199 0.000 1.991 62 K HA -0.191 4.129 4.320 -0.000 0.000 0.212 62 K C 2.683 179.361 176.600 0.130 0.000 1.049 62 K CA 2.622 58.918 56.287 0.015 0.000 0.932 62 K CB -0.683 31.818 32.500 0.001 0.000 0.717 62 K HN 0.539 nan 8.250 nan 0.000 0.441 63 T N -0.526 114.099 114.554 0.118 0.000 2.643 63 T HA -0.129 4.221 4.350 -0.000 0.000 0.264 63 T C 2.105 176.836 174.700 0.051 0.000 1.045 63 T CA 1.989 64.176 62.100 0.146 0.000 1.155 63 T CB -1.150 67.817 68.868 0.166 0.000 0.863 63 T HN 0.258 nan 8.240 nan 0.000 0.420 64 T N 2.585 117.165 114.554 0.043 0.000 2.592 64 T HA -0.214 4.136 4.350 -0.000 0.000 0.267 64 T C 2.431 177.129 174.700 -0.003 0.000 1.060 64 T CA 2.727 64.835 62.100 0.013 0.000 1.167 64 T CB -1.226 67.658 68.868 0.028 0.000 0.863 64 T HN 0.819 nan 8.240 nan 0.000 0.431 65 T N -0.595 113.990 114.554 0.052 0.000 2.915 65 T HA -0.087 4.263 4.350 -0.000 0.000 0.269 65 T C 2.060 176.755 174.700 -0.008 0.000 1.071 65 T CA 1.898 64.026 62.100 0.046 0.000 1.132 65 T CB -0.683 68.260 68.868 0.125 0.000 0.878 65 T HN 0.368 nan 8.240 nan 0.000 0.479 66 T N 0.638 115.181 114.554 -0.018 0.000 2.985 66 T HA 0.057 4.407 4.350 -0.000 0.000 0.266 66 T C 2.037 176.521 174.700 -0.361 0.000 1.076 66 T CA 0.985 63.034 62.100 -0.086 0.000 1.135 66 T CB -0.269 68.645 68.868 0.077 0.000 0.890 66 T HN 0.582 nan 8.240 nan 0.000 0.480 67 Q N 0.076 119.583 119.800 -0.488 0.000 2.187 67 Q HA 0.195 4.535 4.340 -0.000 0.000 0.199 67 Q C 2.254 178.082 176.000 -0.287 0.000 0.957 67 Q CA 0.642 56.076 55.803 -0.616 0.000 0.857 67 Q CB -0.139 28.325 28.738 -0.457 0.000 0.929 67 Q HN 0.410 nan 8.270 nan 0.000 0.453 68 L N 1.042 122.157 121.223 -0.181 0.000 2.127 68 L HA -0.175 4.165 4.340 -0.000 0.000 0.211 68 L C 2.119 178.934 176.870 -0.092 0.000 1.089 68 L CA 1.027 55.804 54.840 -0.104 0.000 0.757 68 L CB -0.046 41.975 42.059 -0.063 0.000 0.899 68 L HN 0.336 nan 8.230 nan 0.000 0.434 69 L N -2.824 118.338 121.223 -0.102 0.000 2.307 69 L HA 0.062 4.402 4.340 -0.000 0.000 0.211 69 L C 1.562 178.385 176.870 -0.079 0.000 1.099 69 L CA 0.414 55.208 54.840 -0.076 0.000 0.816 69 L CB 0.088 42.110 42.059 -0.061 0.000 0.952 69 L HN -0.077 nan 8.230 nan 0.000 0.455 70 V N 0.691 120.537 119.914 -0.113 0.000 2.913 70 V HA 0.564 4.684 4.120 -0.000 0.000 0.193 70 V C 0.712 176.752 176.094 -0.089 0.000 1.208 70 V CA 0.091 62.338 62.300 -0.088 0.000 1.335 70 V CB -0.525 31.248 31.823 -0.083 0.000 1.011 70 V HN 0.368 nan 8.190 nan 0.000 0.493 71 A N -0.847 121.905 122.820 -0.113 0.000 2.488 71 A HA 0.912 5.232 4.320 -0.000 0.000 0.295 71 A C -0.913 176.602 177.584 -0.116 0.000 1.045 71 A CA 0.340 52.327 52.037 -0.084 0.000 0.703 71 A CB 1.250 20.228 19.000 -0.037 0.000 1.271 71 A HN 1.875 nan 8.150 nan 0.000 0.400 78 I N 1.472 122.020 120.570 -0.036 0.000 2.548 78 I HA 0.478 4.648 4.170 -0.000 0.000 0.287 78 I C -0.955 175.137 176.117 -0.043 0.000 1.103 78 I CA -1.078 60.197 61.300 -0.041 0.000 1.049 78 I CB 2.519 40.499 38.000 -0.033 0.000 1.232 78 I HN -0.227 nan 8.210 nan 0.000 0.429 79 V N 5.361 125.234 119.914 -0.069 0.000 2.680 79 V HA 0.384 4.504 4.120 -0.000 0.000 0.309 79 V C -1.264 174.781 176.094 -0.081 0.000 1.052 79 V CA -0.900 61.351 62.300 -0.083 0.000 0.908 79 V CB 2.369 34.102 31.823 -0.149 0.000 1.001 79 V HN 0.531 nan 8.190 nan 0.000 0.431 80 Y N 3.406 123.595 120.300 -0.185 0.000 2.334 80 Y HA 0.660 5.210 4.550 -0.000 0.000 0.336 80 Y C -0.475 175.282 175.900 -0.237 0.000 0.960 80 Y CA -0.964 57.020 58.100 -0.192 0.000 1.164 80 Y CB 1.640 40.035 38.460 -0.109 0.000 1.155 80 Y HN 0.389 nan 8.280 nan 0.000 0.478 81 V N 9.927 129.262 119.914 -0.966 0.000 2.318 81 V HA 0.331 4.451 4.120 -0.000 0.000 0.271 81 V C -1.972 173.517 176.094 -1.010 0.000 1.030 81 V CA -1.701 60.032 62.300 -0.944 0.000 0.844 81 V CB 0.506 31.598 31.823 -1.218 0.000 1.015 81 V HN 0.682 nan 8.190 nan 0.000 0.460 82 P HA 0.187 nan 4.420 nan 0.000 0.277 82 P C -0.174 177.090 177.300 -0.060 0.000 1.276 82 P CA -0.496 62.372 63.100 -0.386 0.000 0.788 82 P CB 1.171 32.815 31.700 -0.093 0.000 1.114 83 E N 0.925 121.130 120.200 0.008 0.000 2.316 83 E HA 0.101 4.451 4.350 -0.000 0.000 0.275 83 E C -1.559 174.856 176.600 -0.308 0.000 1.029 83 E CA -1.707 54.655 56.400 -0.063 0.000 0.871 83 E CB 0.260 29.949 29.700 -0.018 0.000 1.022 83 E HN 0.305 nan 8.360 nan 0.000 0.418 84 P HA -0.075 nan 4.420 nan 0.000 0.238 84 P C 0.559 177.331 177.300 -0.881 0.000 1.714 84 P CA 0.174 62.847 63.100 -0.712 0.000 0.908 84 P CB 0.015 31.318 31.700 -0.661 0.000 1.893 85 M N 1.361 120.612 119.600 -0.582 0.000 2.108 85 M HA -0.162 4.318 4.480 -0.000 0.000 0.257 85 M C 1.629 177.885 176.300 -0.073 0.000 1.071 85 M CA 2.243 57.412 55.300 -0.218 0.000 1.093 85 M CB -1.488 31.092 32.600 -0.034 0.000 1.345 85 M HN -0.041 nan 8.290 nan 0.000 0.403 86 T N -1.036 113.448 114.554 -0.116 0.000 2.833 86 T HA -0.191 4.159 4.350 -0.000 0.000 0.269 86 T C 1.525 176.206 174.700 -0.031 0.000 1.054 86 T CA 1.666 63.730 62.100 -0.060 0.000 1.135 86 T CB -0.623 68.195 68.868 -0.083 0.000 0.869 86 T HN 0.528 nan 8.240 nan 0.000 0.466 87 Y N 0.282 120.471 120.300 -0.184 0.000 2.220 87 Y HA -0.101 4.449 4.550 -0.000 0.000 0.291 87 Y C 2.020 177.991 175.900 0.118 0.000 1.129 87 Y CA 0.993 59.039 58.100 -0.091 0.000 1.161 87 Y CB -0.219 38.133 38.460 -0.181 0.000 0.997 87 Y HN 0.165 nan 8.280 nan 0.000 0.522 88 W N 0.690 122.048 121.300 0.096 0.000 2.355 88 W HA -0.131 4.529 4.660 -0.000 0.000 0.309 88 W C 2.447 178.941 176.519 -0.041 0.000 1.206 88 W CA 1.293 58.661 57.345 0.038 0.000 1.284 88 W CB -1.019 28.487 29.460 0.077 0.000 1.145 88 W HN 0.064 nan 8.180 nan 0.000 0.502 89 R N -0.809 119.812 120.500 0.202 0.000 2.093 89 R HA -0.009 4.331 4.340 -0.000 0.000 0.224 89 R C 1.754 178.062 176.300 0.014 0.000 1.101 89 R CA 1.527 57.682 56.100 0.091 0.000 0.979 89 R CB -0.432 29.915 30.300 0.078 0.000 0.877 89 R HN 0.143 nan 8.270 nan 0.000 0.441 90 V N -0.084 119.814 119.914 -0.028 0.000 3.278 90 V HA -0.013 4.107 4.120 -0.000 0.000 0.215 90 V C 2.167 178.178 176.094 -0.139 0.000 1.287 90 V CA 0.088 62.350 62.300 -0.064 0.000 1.302 90 V CB -0.482 31.315 31.823 -0.044 0.000 1.228 90 V HN 0.051 nan 8.190 nan 0.000 0.523 91 L N 1.265 122.377 121.223 -0.184 0.000 1.978 91 L HA -0.175 4.165 4.340 -0.000 0.000 0.218 91 L C 2.488 179.047 176.870 -0.519 0.000 1.075 91 L CA 2.473 57.150 54.840 -0.272 0.000 0.767 91 L CB -1.187 40.794 42.059 -0.129 0.000 0.890 91 L HN 0.562 nan 8.230 nan 0.000 0.434 92 G N -1.496 106.638 108.800 -1.110 0.000 2.453 92 G HA2 0.365 4.325 3.960 -0.000 0.000 0.215 92 G HA3 0.365 4.325 3.960 -0.000 0.000 0.215 92 G C 0.399 175.106 174.900 -0.322 0.000 1.147 92 G CA 0.722 45.265 45.100 -0.928 0.000 0.802 92 G HN 0.555 nan 8.290 nan 0.000 0.535 93 A N -0.919 121.752 122.820 -0.249 0.000 2.483 93 A HA 0.624 4.944 4.320 -0.000 0.000 0.294 93 A C -0.742 176.796 177.584 -0.076 0.000 1.077 93 A CA 0.129 52.102 52.037 -0.107 0.000 0.633 93 A CB 0.218 19.184 19.000 -0.056 0.000 1.318 93 A HN 0.894 nan 8.150 nan 0.000 0.455 94 S N 0.867 116.544 115.700 -0.037 0.000 2.442 94 S HA 0.581 5.051 4.470 -0.000 0.000 0.297 94 S C -0.487 174.115 174.600 0.003 0.000 1.131 94 S CA -0.103 58.087 58.200 -0.017 0.000 1.092 94 S CB 1.045 64.237 63.200 -0.014 0.000 0.998 94 S HN 0.951 nan 8.310 nan 0.000 0.478 95 E N 1.476 121.689 120.200 0.021 0.000 2.252 95 E HA -0.172 4.178 4.350 -0.000 0.000 0.218 95 E C 0.626 177.241 176.600 0.024 0.000 1.253 95 E CA 0.981 57.401 56.400 0.034 0.000 0.705 95 E CB -2.714 27.001 29.700 0.025 0.000 1.172 95 E HN 0.876 nan 8.360 nan 0.000 0.369 96 T N -0.159 114.408 114.554 0.021 0.000 2.720 96 T HA -0.132 4.218 4.350 -0.000 0.000 0.268 96 T C 2.073 176.738 174.700 -0.059 0.000 1.037 96 T CA 1.407 63.488 62.100 -0.032 0.000 1.144 96 T CB 0.004 68.832 68.868 -0.067 0.000 0.864 96 T HN 0.361 nan 8.240 nan 0.000 0.444 97 I N 1.550 122.098 120.570 -0.037 0.000 2.099 97 I HA -0.247 3.923 4.170 -0.000 0.000 0.239 97 I C 3.070 179.258 176.117 0.118 0.000 1.066 97 I CA 1.449 62.754 61.300 0.007 0.000 1.324 97 I CB -0.804 37.227 38.000 0.052 0.000 1.037 97 I HN 0.225 nan 8.210 nan 0.000 0.401 98 A N 0.974 123.846 122.820 0.087 0.000 1.917 98 A HA -0.324 3.996 4.320 -0.000 0.000 0.219 98 A C 2.052 179.684 177.584 0.080 0.000 1.182 98 A CA 2.613 54.702 52.037 0.087 0.000 0.633 98 A CB -1.022 18.004 19.000 0.044 0.000 0.819 98 A HN 0.519 nan 8.150 nan 0.000 0.448 99 N N 0.019 118.741 118.700 0.036 0.000 2.069 99 N HA -0.128 4.612 4.740 -0.000 0.000 0.191 99 N C 1.496 177.003 175.510 -0.004 0.000 1.031 99 N CA 1.996 55.054 53.050 0.014 0.000 0.852 99 N CB -0.389 38.094 38.487 -0.006 0.000 1.018 99 N HN 0.553 nan 8.380 nan 0.000 0.423 100 I N -0.739 119.801 120.570 -0.050 0.000 2.113 100 I HA -0.306 3.864 4.170 -0.000 0.000 0.238 100 I C 1.504 177.520 176.117 -0.167 0.000 1.070 100 I CA 1.208 62.416 61.300 -0.153 0.000 1.332 100 I CB -0.407 37.419 38.000 -0.289 0.000 1.044 100 I HN 0.187 nan 8.210 nan 0.000 0.402 101 Y N 0.677 120.962 120.300 -0.025 0.000 2.333 101 Y HA -0.198 4.352 4.550 -0.000 0.000 0.290 101 Y C 2.760 178.677 175.900 0.029 0.000 1.144 101 Y CA 1.437 59.538 58.100 0.002 0.000 1.228 101 Y CB -0.786 37.665 38.460 -0.015 0.000 0.985 101 Y HN 0.153 nan 8.280 nan 0.000 0.542 102 T N -1.424 113.217 114.554 0.144 0.000 2.809 102 T HA -0.122 4.228 4.350 -0.000 0.000 0.260 102 T C 1.947 176.715 174.700 0.115 0.000 1.039 102 T CA 1.779 63.951 62.100 0.120 0.000 1.141 102 T CB -0.459 68.456 68.868 0.078 0.000 0.869 102 T HN 0.305 nan 8.240 nan 0.000 0.437 103 T N 2.017 116.607 114.554 0.059 0.000 2.684 103 T HA -0.179 4.171 4.350 -0.000 0.000 0.267 103 T C 2.085 176.808 174.700 0.037 0.000 1.036 103 T CA 1.554 63.675 62.100 0.036 0.000 1.148 103 T CB -0.386 68.486 68.868 0.006 0.000 0.863 103 T HN 0.259 nan 8.240 nan 0.000 0.436 104 Q N 0.633 120.450 119.800 0.029 0.000 2.045 104 Q HA -0.210 4.130 4.340 -0.000 0.000 0.206 104 Q C 2.016 178.055 176.000 0.066 0.000 0.991 104 Q CA 2.290 58.110 55.803 0.027 0.000 0.851 104 Q CB -0.600 28.143 28.738 0.009 0.000 0.911 104 Q HN 0.777 nan 8.270 nan 0.000 0.418 105 H N -0.478 118.610 119.070 0.029 0.000 2.352 105 H HA -0.045 4.511 4.556 -0.000 0.000 0.299 105 H C 1.899 177.238 175.328 0.019 0.000 1.097 105 H CA 2.115 58.183 56.048 0.033 0.000 1.311 105 H CB 0.112 29.903 29.762 0.049 0.000 1.377 105 H HN 0.204 nan 8.280 nan 0.000 0.504 106 R N 0.022 120.534 120.500 0.020 0.000 2.081 106 R HA -0.091 4.249 4.340 -0.000 0.000 0.235 106 R C 2.455 178.709 176.300 -0.076 0.000 1.131 106 R CA 1.206 57.281 56.100 -0.042 0.000 0.960 106 R CB -0.351 29.965 30.300 0.027 0.000 0.856 106 R HN 0.351 nan 8.270 nan 0.000 0.436 107 L N 1.470 122.667 121.223 -0.043 0.000 1.994 107 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 107 L C 1.128 177.956 176.870 -0.070 0.000 1.071 107 L CA 2.090 56.905 54.840 -0.043 0.000 0.745 107 L CB -0.832 41.213 42.059 -0.024 0.000 0.892 107 L HN 0.161 nan 8.230 nan 0.000 0.431 108 D N 0.004 120.354 120.400 -0.083 0.000 2.149 108 D HA -0.222 4.418 4.640 -0.000 0.000 0.194 108 D C 2.087 178.307 176.300 -0.133 0.000 1.001 108 D CA 1.173 55.115 54.000 -0.096 0.000 0.849 108 D CB -0.020 40.724 40.800 -0.093 0.000 0.939 108 D HN 0.446 nan 8.370 nan 0.000 0.449 109 Q N -0.730 118.942 119.800 -0.213 0.000 2.365 109 Q HA 0.169 4.509 4.340 -0.000 0.000 0.203 109 Q C 1.168 177.102 176.000 -0.110 0.000 0.929 109 Q CA 0.573 56.258 55.803 -0.196 0.000 0.948 109 Q CB 0.694 29.243 28.738 -0.315 0.000 1.043 109 Q HN 0.377 nan 8.270 nan 0.000 0.505 110 G N 1.387 110.136 108.800 -0.084 0.000 2.155 110 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.257 110 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.257 110 G C 0.698 175.572 174.900 -0.042 0.000 0.983 110 G CA 0.706 45.774 45.100 -0.053 0.000 0.676 110 G HN 0.477 nan 8.290 nan 0.000 0.528 111 E N -0.526 119.645 120.200 -0.049 0.000 2.216 111 E HA 0.209 4.559 4.350 -0.000 0.000 0.192 111 E C 1.564 178.155 176.600 -0.016 0.000 0.988 111 E CA 1.096 57.479 56.400 -0.028 0.000 0.834 111 E CB 0.162 29.847 29.700 -0.025 0.000 0.772 111 E HN 0.892 nan 8.360 nan 0.000 0.479 112 I N -2.441 118.118 120.570 -0.018 0.000 3.239 112 I HA 0.399 4.569 4.170 -0.000 0.000 0.314 112 I C -0.119 175.991 176.117 -0.011 0.000 1.126 112 I CA -1.401 59.893 61.300 -0.009 0.000 0.973 112 I CB 1.940 39.938 38.000 -0.002 0.000 1.252 112 I HN -0.249 nan 8.210 nan 0.000 0.463 113 S N 1.164 116.861 115.700 -0.005 0.000 2.652 113 S HA 0.587 5.057 4.470 -0.000 0.000 0.270 113 S C 1.037 175.635 174.600 -0.003 0.000 1.243 113 S CA -0.191 58.007 58.200 -0.005 0.000 0.999 113 S CB 1.620 64.819 63.200 -0.001 0.000 0.973 113 S HN 0.954 nan 8.310 nan 0.000 0.544 114 A N 1.436 124.255 122.820 -0.003 0.000 2.024 114 A HA 0.104 4.424 4.320 -0.000 0.000 0.220 114 A C 2.044 179.634 177.584 0.011 0.000 1.164 114 A CA 1.631 53.669 52.037 0.001 0.000 0.643 114 A CB -1.579 17.422 19.000 0.001 0.000 0.806 114 A HN 1.087 nan 8.150 nan 0.000 0.451 115 G N -0.826 107.981 108.800 0.011 0.000 2.430 115 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.216 115 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.216 115 G C 1.115 176.024 174.900 0.014 0.000 1.146 115 G CA 0.963 46.071 45.100 0.015 0.000 0.793 115 G HN 0.438 nan 8.290 nan 0.000 0.537 116 D N 1.221 121.627 120.400 0.010 0.000 2.123 116 D HA -0.008 4.632 4.640 -0.000 0.000 0.200 116 D C 2.833 179.140 176.300 0.012 0.000 0.976 116 D CA 1.119 55.125 54.000 0.010 0.000 0.831 116 D CB -0.355 40.450 40.800 0.007 0.000 0.974 116 D HN 0.261 nan 8.370 nan 0.000 0.469 117 A N 0.998 123.824 122.820 0.010 0.000 2.024 117 A HA -0.072 4.248 4.320 -0.000 0.000 0.220 117 A C 2.247 179.842 177.584 0.018 0.000 1.164 117 A CA 2.064 54.106 52.037 0.010 0.000 0.643 117 A CB -0.452 18.550 19.000 0.004 0.000 0.806 117 A HN 0.242 nan 8.150 nan 0.000 0.451 118 A N -0.184 122.651 122.820 0.025 0.000 1.930 118 A HA 0.106 4.426 4.320 -0.000 0.000 0.215 118 A C 2.277 179.884 177.584 0.038 0.000 1.176 118 A CA 1.696 53.755 52.037 0.037 0.000 0.632 118 A CB -1.022 18.001 19.000 0.038 0.000 0.819 118 A HN 0.994 nan 8.150 nan 0.000 0.445 119 V N -2.495 117.435 119.914 0.028 0.000 2.307 119 V HA -0.144 3.976 4.120 -0.000 0.000 0.245 119 V C 2.188 178.302 176.094 0.034 0.000 1.045 119 V CA 1.922 64.238 62.300 0.028 0.000 1.024 119 V CB -1.413 30.422 31.823 0.020 0.000 0.651 119 V HN 0.163 nan 8.190 nan 0.000 0.449 120 V N -0.360 119.569 119.914 0.026 0.000 2.295 120 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 120 V C 2.657 178.765 176.094 0.024 0.000 1.049 120 V CA 2.792 65.105 62.300 0.022 0.000 1.024 120 V CB -0.616 31.215 31.823 0.013 0.000 0.648 120 V HN 0.481 nan 8.190 nan 0.000 0.447 121 M N -0.083 119.534 119.600 0.027 0.000 2.080 121 M HA -0.158 4.322 4.480 -0.000 0.000 0.260 121 M C 2.202 178.551 176.300 0.081 0.000 1.068 121 M CA 2.169 57.486 55.300 0.030 0.000 1.109 121 M CB -1.122 31.498 32.600 0.034 0.000 1.342 121 M HN 0.370 nan 8.290 nan 0.000 0.405 122 T N -0.831 113.796 114.554 0.122 0.000 2.708 122 T HA -0.140 4.210 4.350 -0.000 0.000 0.266 122 T C 2.078 176.915 174.700 0.229 0.000 1.037 122 T CA 1.837 64.070 62.100 0.223 0.000 1.146 122 T CB -0.477 68.461 68.868 0.116 0.000 0.865 122 T HN 0.384 nan 8.240 nan 0.000 0.435 123 S N 0.590 116.365 115.700 0.125 0.000 2.359 123 S HA -0.093 4.377 4.470 -0.000 0.000 0.224 123 S C 2.446 177.095 174.600 0.082 0.000 1.035 123 S CA 1.223 59.484 58.200 0.102 0.000 1.018 123 S CB -0.549 62.688 63.200 0.060 0.000 0.876 123 S HN 0.557 nan 8.310 nan 0.000 0.448 124 A N 0.943 123.786 122.820 0.038 0.000 1.908 124 A HA -0.128 4.192 4.320 -0.000 0.000 0.218 124 A C 2.091 179.642 177.584 -0.056 0.000 1.181 124 A CA 1.375 53.400 52.037 -0.021 0.000 0.627 124 A CB -0.610 18.353 19.000 -0.063 0.000 0.818 124 A HN 0.470 nan 8.150 nan 0.000 0.445 125 Q N -0.616 119.159 119.800 -0.042 0.000 2.291 125 Q HA -0.045 4.294 4.340 -0.000 0.000 0.205 125 Q C 1.977 177.881 176.000 -0.161 0.000 0.970 125 Q CA 0.637 56.339 55.803 -0.169 0.000 0.876 125 Q CB -0.278 28.308 28.738 -0.253 0.000 0.935 125 Q HN 0.646 nan 8.270 nan 0.000 0.455 126 I N 0.312 120.910 120.570 0.047 0.000 2.286 126 I HA -0.176 3.994 4.170 -0.000 0.000 0.245 126 I C 1.867 178.064 176.117 0.134 0.000 1.104 126 I CA 1.274 62.654 61.300 0.133 0.000 1.397 126 I CB -1.144 36.983 38.000 0.212 0.000 1.072 126 I HN 0.148 nan 8.210 nan 0.000 0.417 127 T N 1.028 115.664 114.554 0.136 0.000 2.777 127 T HA -0.139 4.210 4.350 -0.000 0.000 0.266 127 T C 1.976 176.875 174.700 0.333 0.000 1.040 127 T CA 1.063 63.311 62.100 0.247 0.000 1.141 127 T CB -0.108 68.849 68.868 0.149 0.000 0.868 127 T HN 0.105 nan 8.240 nan 0.000 0.444 128 M N 1.176 120.822 119.600 0.077 0.000 2.108 128 M HA 0.024 4.504 4.480 -0.000 0.000 0.261 128 M C 2.471 178.975 176.300 0.339 0.000 1.066 128 M CA 1.402 56.692 55.300 -0.017 0.000 1.107 128 M CB -1.467 30.871 32.600 -0.437 0.000 1.356 128 M HN 0.407 nan 8.290 nan 0.000 0.406 129 G N -1.251 107.644 108.800 0.158 0.000 3.233 129 G HA2 0.053 4.013 3.960 -0.000 0.000 0.234 129 G HA3 0.053 4.013 3.960 -0.000 0.000 0.234 129 G C 1.391 176.464 174.900 0.287 0.000 1.137 129 G CA -0.141 45.076 45.100 0.195 0.000 0.763 129 G HN 0.205 nan 8.290 nan 0.000 0.549 130 M N 1.504 121.245 119.600 0.236 0.000 2.080 130 M HA -0.009 4.471 4.480 -0.000 0.000 0.260 130 M C -0.825 175.464 176.300 -0.018 0.000 1.068 130 M CA 1.503 56.856 55.300 0.088 0.000 1.109 130 M CB -1.038 31.600 32.600 0.063 0.000 1.342 130 M HN 0.021 nan 8.290 nan 0.000 0.405 131 P HA -0.118 nan 4.420 nan 0.000 0.220 131 P C 0.774 178.085 177.300 0.018 0.000 1.148 131 P CA 1.292 64.316 63.100 -0.127 0.000 0.803 131 P CB -0.280 31.272 31.700 -0.247 0.000 0.782 132 Y N -0.418 119.943 120.300 0.101 0.000 2.243 132 Y HA 0.005 4.555 4.550 -0.000 0.000 0.293 132 Y C 2.591 178.481 175.900 -0.017 0.000 1.124 132 Y CA 1.038 59.165 58.100 0.045 0.000 1.159 132 Y CB -1.467 37.011 38.460 0.030 0.000 1.008 132 Y HN -0.124 nan 8.280 nan 0.000 0.527 133 A N 0.245 123.156 122.820 0.152 0.000 1.877 133 A HA -0.185 4.135 4.320 -0.000 0.000 0.216 133 A C 2.343 179.951 177.584 0.040 0.000 1.186 133 A CA 2.512 54.591 52.037 0.069 0.000 0.620 133 A CB -1.444 17.600 19.000 0.073 0.000 0.822 133 A HN 0.333 nan 8.150 nan 0.000 0.443 134 V N -2.772 117.162 119.914 0.033 0.000 2.427 134 V HA -0.164 3.956 4.120 -0.000 0.000 0.248 134 V C 2.208 178.318 176.094 0.026 0.000 1.051 134 V CA 2.582 64.896 62.300 0.023 0.000 1.048 134 V CB -1.882 29.944 31.823 0.006 0.000 0.666 134 V HN 0.409 nan 8.190 nan 0.000 0.456 135 T N 0.394 114.964 114.554 0.027 0.000 2.746 135 T HA -0.217 4.133 4.350 -0.000 0.000 0.267 135 T C 1.815 176.520 174.700 0.007 0.000 1.039 135 T CA 2.007 64.120 62.100 0.021 0.000 1.142 135 T CB -0.543 68.315 68.868 -0.017 0.000 0.866 135 T HN 0.766 nan 8.240 nan 0.000 0.444 136 D N 1.063 121.451 120.400 -0.020 0.000 2.097 136 D HA -0.094 4.546 4.640 -0.000 0.000 0.195 136 D C 2.378 178.682 176.300 0.008 0.000 0.989 136 D CA 1.282 55.262 54.000 -0.032 0.000 0.827 136 D CB -0.091 40.663 40.800 -0.077 0.000 0.966 136 D HN 0.359 nan 8.370 nan 0.000 0.456 137 A N 0.555 123.385 122.820 0.016 0.000 1.908 137 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 137 A C 2.564 180.175 177.584 0.046 0.000 1.181 137 A CA 1.819 53.876 52.037 0.032 0.000 0.627 137 A CB -0.689 18.331 19.000 0.032 0.000 0.818 137 A HN 0.269 nan 8.150 nan 0.000 0.445 138 V N -1.007 118.930 119.914 0.038 0.000 2.649 138 V HA -0.096 4.024 4.120 -0.000 0.000 0.248 138 V C 2.334 178.447 176.094 0.032 0.000 1.054 138 V CA 1.450 63.777 62.300 0.045 0.000 1.073 138 V CB -0.544 31.293 31.823 0.023 0.000 0.699 138 V HN 0.489 nan 8.190 nan 0.000 0.463 139 L N 0.929 122.154 121.223 0.004 0.000 2.131 139 L HA 0.144 4.484 4.340 -0.000 0.000 0.206 139 L C 2.530 179.454 176.870 0.089 0.000 1.087 139 L CA 1.805 56.631 54.840 -0.024 0.000 0.767 139 L CB -0.875 41.196 42.059 0.020 0.000 0.917 139 L HN 0.209 nan 8.230 nan 0.000 0.441 140 A N 1.067 123.942 122.820 0.093 0.000 1.909 140 A HA -0.231 4.089 4.320 -0.000 0.000 0.221 140 A C 0.012 177.679 177.584 0.138 0.000 1.223 140 A CA 2.490 54.589 52.037 0.103 0.000 0.658 140 A CB -2.372 16.672 19.000 0.074 0.000 0.831 140 A HN 0.498 nan 8.150 nan 0.000 0.462 141 P HA -0.156 nan 4.420 nan 0.000 0.222 141 P C 0.830 178.204 177.300 0.124 0.000 1.147 141 P CA 1.484 64.665 63.100 0.135 0.000 0.790 141 P CB -0.447 31.320 31.700 0.111 0.000 0.780 142 H N -0.833 118.265 119.070 0.047 0.000 2.512 142 H HA 0.072 4.628 4.556 -0.000 0.000 0.279 142 H C 0.873 176.238 175.328 0.061 0.000 0.999 142 H CA -0.136 55.942 56.048 0.050 0.000 1.283 142 H CB 0.210 30.002 29.762 0.049 0.000 1.421 142 H HN 0.085 nan 8.280 nan 0.000 0.554 143 I N 2.155 122.843 120.570 0.197 0.000 2.471 143 I HA 0.072 4.242 4.170 -0.000 0.000 0.286 143 I C 1.225 177.416 176.117 0.122 0.000 1.079 143 I CA 0.334 61.721 61.300 0.145 0.000 1.398 143 I CB 0.684 38.762 38.000 0.130 0.000 1.403 143 I HN 0.093 nan 8.210 nan 0.000 0.530 144 G N 4.383 113.261 108.800 0.131 0.000 2.857 144 G HA2 0.642 4.602 3.960 -0.000 0.000 0.217 144 G HA3 0.642 4.602 3.960 -0.000 0.000 0.217 144 G C 0.054 175.038 174.900 0.140 0.000 1.357 144 G CA -0.525 44.652 45.100 0.130 0.000 1.033 144 G HN 0.732 nan 8.290 nan 0.000 0.571 145 G N -1.016 107.882 108.800 0.162 0.000 2.572 145 G HA2 0.451 4.411 3.960 -0.000 0.000 0.261 145 G HA3 0.451 4.411 3.960 -0.000 0.000 0.261 145 G C -0.146 174.874 174.900 0.199 0.000 1.197 145 G CA -0.374 44.822 45.100 0.161 0.000 0.870 145 G HN 0.569 nan 8.290 nan 0.000 0.548 146 E N -0.266 120.013 120.200 0.132 0.000 2.502 146 E HA 0.274 4.624 4.350 -0.000 0.000 0.261 146 E C 0.650 177.284 176.600 0.057 0.000 0.974 146 E CA 0.149 56.590 56.400 0.069 0.000 0.936 146 E CB 0.565 30.304 29.700 0.065 0.000 0.926 146 E HN 0.555 nan 8.360 nan 0.000 0.459 147 A N 2.740 125.476 122.820 -0.140 0.000 2.425 147 A HA 0.345 4.665 4.320 -0.000 0.000 0.249 147 A C 0.779 178.364 177.584 0.001 0.000 1.084 147 A CA 0.027 51.923 52.037 -0.234 0.000 0.781 147 A CB 0.469 19.254 19.000 -0.358 0.000 1.019 147 A HN 0.681 nan 8.150 nan 0.000 0.490 148 G N 2.504 111.362 108.800 0.097 0.000 2.230 148 G HA2 0.320 4.280 3.960 -0.000 0.000 0.282 148 G HA3 0.320 4.280 3.960 -0.000 0.000 0.282 148 G C 0.643 175.559 174.900 0.027 0.000 0.999 148 G CA 0.550 45.691 45.100 0.069 0.000 1.326 148 G HN 1.003 nan 8.290 nan 0.000 0.397 149 S N 1.768 117.477 115.700 0.015 0.000 3.006 149 S HA 0.943 5.413 4.470 -0.000 0.000 0.225 149 S C 0.675 175.280 174.600 0.009 0.000 1.097 149 S CA 0.134 58.334 58.200 -0.001 0.000 1.260 149 S CB 0.741 63.928 63.200 -0.022 0.000 1.085 149 S HN 1.716 nan 8.310 nan 0.000 0.568 153 P HA 0.682 nan 4.420 nan 0.000 0.284 153 P C -2.897 174.393 177.300 -0.017 0.000 1.292 153 P CA -1.567 61.530 63.100 -0.005 0.000 0.800 153 P CB -0.326 31.378 31.700 0.007 0.000 1.188 154 P HA 0.158 nan 4.420 nan 0.000 0.268 154 P C -2.143 175.144 177.300 -0.022 0.000 1.204 154 P CA -0.657 62.431 63.100 -0.020 0.000 0.768 154 P CB -0.800 30.891 31.700 -0.015 0.000 0.842 155 P HA 0.008 nan 4.420 nan 0.000 0.271 155 P C 0.177 177.466 177.300 -0.019 0.000 1.218 155 P CA 0.033 63.115 63.100 -0.030 0.000 0.780 155 P CB 0.835 32.513 31.700 -0.037 0.000 0.901 156 A N 2.882 125.696 122.820 -0.011 0.000 2.067 156 A HA 0.012 4.332 4.320 -0.000 0.000 0.219 156 A C 0.829 178.407 177.584 -0.010 0.000 1.158 156 A CA 1.262 53.297 52.037 -0.004 0.000 0.661 156 A CB -0.533 18.473 19.000 0.009 0.000 0.801 156 A HN 0.542 nan 8.150 nan 0.000 0.452 157 L N -2.087 119.127 121.223 -0.015 0.000 2.505 157 L HA 0.528 4.868 4.340 -0.000 0.000 0.259 157 L C -1.313 175.538 176.870 -0.031 0.000 0.952 157 L CA 0.107 54.932 54.840 -0.024 0.000 0.840 157 L CB 2.152 44.198 42.059 -0.021 0.000 1.358 157 L HN -0.082 nan 8.230 nan 0.000 0.409 158 T N 5.304 119.831 114.554 -0.044 0.000 2.809 158 T HA 0.562 4.912 4.350 -0.000 0.000 0.284 158 T C -0.880 173.771 174.700 -0.082 0.000 0.992 158 T CA -0.408 61.662 62.100 -0.050 0.000 0.957 158 T CB 1.077 69.917 68.868 -0.046 0.000 0.942 158 T HN 0.358 nan 8.240 nan 0.000 0.439 159 L N 4.539 125.703 121.223 -0.097 0.000 2.282 159 L HA 0.519 4.859 4.340 -0.000 0.000 0.288 159 L C -0.434 176.312 176.870 -0.207 0.000 1.033 159 L CA -0.714 53.990 54.840 -0.227 0.000 0.807 159 L CB 1.299 43.205 42.059 -0.255 0.000 1.209 159 L HN 0.575 nan 8.230 nan 0.000 0.423 160 I N 4.555 124.982 120.570 -0.238 0.000 2.337 160 I HA 0.237 4.406 4.170 -0.000 0.000 0.285 160 I C -0.251 175.711 176.117 -0.258 0.000 1.041 160 I CA -0.292 60.960 61.300 -0.081 0.000 1.199 160 I CB 0.704 38.791 38.000 0.144 0.000 1.370 160 I HN 0.305 nan 8.210 nan 0.000 0.470 161 F N 3.623 123.415 119.950 -0.264 0.000 2.404 161 F HA 0.177 4.704 4.527 -0.000 0.000 0.345 161 F C 0.907 176.666 175.800 -0.068 0.000 1.110 161 F CA -0.407 57.412 58.000 -0.301 0.000 1.130 161 F CB 0.916 39.663 39.000 -0.422 0.000 1.129 161 F HN 0.406 nan 8.300 nan 0.000 0.500 162 D N 4.784 125.230 120.400 0.078 0.000 2.468 162 D HA 0.390 5.030 4.640 -0.000 0.000 0.218 162 D C -0.634 175.900 176.300 0.391 0.000 1.155 162 D CA 0.219 54.352 54.000 0.221 0.000 0.924 162 D CB 0.023 40.905 40.800 0.136 0.000 1.029 162 D HN 0.485 nan 8.370 nan 0.000 0.515 163 R N 0.888 121.655 120.500 0.445 0.000 1.516 163 R HA -0.181 4.159 4.340 -0.000 0.000 0.427 163 R C -1.053 175.625 176.300 0.630 0.000 1.308 163 R CA -0.317 56.074 56.100 0.485 0.000 1.110 163 R CB -0.799 29.728 30.300 0.379 0.000 3.153 163 R HN 0.640 nan 8.270 nan 0.000 0.525 164 H N 1.934 121.211 119.070 0.346 0.000 2.651 164 H HA 0.381 4.937 4.556 -0.000 0.000 0.353 164 H C -1.821 173.549 175.328 0.070 0.000 1.178 164 H CA -1.940 54.211 56.048 0.170 0.000 1.224 164 H CB 1.745 31.414 29.762 -0.154 0.000 1.702 164 H HN 0.177 nan 8.280 nan 0.000 0.550 165 P HA -0.181 nan 4.420 nan 0.000 0.217 165 P C 1.422 178.678 177.300 -0.072 0.000 1.148 165 P CA 2.038 65.001 63.100 -0.228 0.000 0.828 165 P CB -0.156 31.337 31.700 -0.344 0.000 0.783 166 I N -4.206 116.448 120.570 0.141 0.000 2.567 166 I HA -0.151 4.019 4.170 -0.000 0.000 0.257 166 I C 1.927 178.076 176.117 0.053 0.000 1.184 166 I CA 1.381 62.748 61.300 0.111 0.000 1.451 166 I CB -0.917 37.158 38.000 0.125 0.000 1.089 166 I HN -0.184 nan 8.210 nan 0.000 0.441 167 A N 1.736 124.621 122.820 0.107 0.000 1.858 167 A HA 0.011 4.331 4.320 -0.000 0.000 0.216 167 A C 2.563 180.227 177.584 0.133 0.000 1.190 167 A CA 1.993 54.161 52.037 0.217 0.000 0.617 167 A CB -1.024 18.156 19.000 0.299 0.000 0.827 167 A HN 0.586 nan 8.150 nan 0.000 0.443 168 A N -1.089 121.682 122.820 -0.082 0.000 1.970 168 A HA 0.251 4.571 4.320 -0.000 0.000 0.216 168 A C 1.972 179.374 177.584 -0.304 0.000 1.170 168 A CA 1.097 53.012 52.037 -0.203 0.000 0.645 168 A CB -0.334 18.506 19.000 -0.267 0.000 0.816 168 A HN 0.426 nan 8.150 nan 0.000 0.447 169 L N -1.525 119.576 121.223 -0.204 0.000 2.529 169 L HA 0.189 4.529 4.340 -0.000 0.000 0.223 169 L C 1.821 178.668 176.870 -0.038 0.000 1.113 169 L CA 0.283 55.011 54.840 -0.186 0.000 0.861 169 L CB 0.448 42.482 42.059 -0.042 0.000 1.012 169 L HN 0.480 nan 8.230 nan 0.000 0.461 170 L N -2.980 118.224 121.223 -0.033 0.000 2.598 170 L HA 0.117 4.457 4.340 -0.000 0.000 0.205 170 L C 2.001 178.846 176.870 -0.041 0.000 1.054 170 L CA 0.929 55.768 54.840 -0.001 0.000 0.934 170 L CB -0.238 41.807 42.059 -0.023 0.000 1.704 170 L HN -0.033 nan 8.230 nan 0.000 0.491 171 C N -0.090 119.140 119.300 -0.117 0.000 2.473 171 C HA -0.094 4.366 4.460 -0.000 0.000 0.279 171 C C 2.497 177.365 174.990 -0.204 0.000 1.250 171 C CA 1.070 59.922 59.018 -0.276 0.000 1.713 171 C CB -1.206 26.170 27.740 -0.606 0.000 2.066 171 C HN 0.615 nan 8.230 nan 0.000 0.474 172 Y N 1.285 121.546 120.300 -0.065 0.000 2.200 172 Y HA -0.062 4.488 4.550 -0.000 0.000 0.290 172 Y C -0.013 175.865 175.900 -0.036 0.000 1.137 172 Y CA 1.742 59.816 58.100 -0.044 0.000 1.163 172 Y CB -1.882 36.527 38.460 -0.086 0.000 0.988 172 Y HN 0.302 nan 8.280 nan 0.000 0.518 173 P HA -0.195 nan 4.420 nan 0.000 0.216 173 P C 1.395 178.789 177.300 0.157 0.000 1.153 173 P CA 2.286 65.470 63.100 0.141 0.000 0.848 173 P CB -0.094 31.729 31.700 0.205 0.000 0.787 174 A N -0.017 122.868 122.820 0.108 0.000 1.902 174 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 174 A C 2.302 179.935 177.584 0.082 0.000 1.181 174 A CA 2.132 54.239 52.037 0.116 0.000 0.623 174 A CB -1.634 17.384 19.000 0.030 0.000 0.818 174 A HN 0.181 nan 8.150 nan 0.000 0.443 175 A N -0.426 122.385 122.820 -0.015 0.000 1.883 175 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 175 A C 2.190 179.768 177.584 -0.010 0.000 1.186 175 A CA 1.565 53.572 52.037 -0.049 0.000 0.624 175 A CB -0.466 18.462 19.000 -0.121 0.000 0.822 175 A HN 0.387 nan 8.150 nan 0.000 0.444 176 R N -1.547 118.975 120.500 0.037 0.000 2.120 176 R HA -0.137 4.203 4.340 -0.000 0.000 0.234 176 R C 1.997 178.327 176.300 0.049 0.000 1.123 176 R CA 1.634 57.756 56.100 0.037 0.000 0.975 176 R CB -1.036 29.298 30.300 0.057 0.000 0.866 176 R HN 0.817 nan 8.270 nan 0.000 0.446 177 Y N 0.655 120.953 120.300 -0.003 0.000 2.220 177 Y HA -0.102 4.448 4.550 -0.000 0.000 0.291 177 Y C 1.819 177.695 175.900 -0.039 0.000 1.129 177 Y CA 0.883 58.976 58.100 -0.011 0.000 1.161 177 Y CB -0.383 38.077 38.460 0.000 0.000 0.997 177 Y HN -0.138 nan 8.280 nan 0.000 0.522 178 L N 0.250 121.265 121.223 -0.346 0.000 2.353 178 L HA -0.137 4.203 4.340 -0.000 0.000 0.220 178 L C 1.725 178.427 176.870 -0.280 0.000 1.133 178 L CA 1.364 55.954 54.840 -0.416 0.000 0.798 178 L CB -0.723 41.216 42.059 -0.199 0.000 0.922 178 L HN 0.377 nan 8.230 nan 0.000 0.445 179 M N -1.592 117.900 119.600 -0.179 0.000 2.495 179 M HA 0.283 4.763 4.480 -0.000 0.000 0.237 179 M C 1.489 177.721 176.300 -0.113 0.000 1.131 179 M CA 0.737 55.968 55.300 -0.114 0.000 1.032 179 M CB -0.824 31.740 32.600 -0.060 0.000 1.513 179 M HN 0.326 nan 8.290 nan 0.000 0.488 180 G N 1.046 109.749 108.800 -0.162 0.000 2.148 180 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.254 180 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.254 180 G C 0.627 175.506 174.900 -0.035 0.000 0.981 180 G CA 0.698 45.731 45.100 -0.111 0.000 0.670 180 G HN 0.564 nan 8.290 nan 0.000 0.528 181 S N -1.614 114.079 115.700 -0.011 0.000 2.663 181 S HA 0.716 5.186 4.470 -0.000 0.000 0.243 181 S C 0.175 174.811 174.600 0.061 0.000 1.009 181 S CA 0.542 58.753 58.200 0.018 0.000 0.988 181 S CB 0.470 63.670 63.200 0.000 0.000 0.896 181 S HN 0.878 nan 8.310 nan 0.000 0.502 182 M N 2.505 122.173 119.600 0.113 0.000 2.365 182 M HA 0.366 4.846 4.480 -0.000 0.000 0.287 182 M C -1.005 175.417 176.300 0.204 0.000 1.154 182 M CA -0.192 55.198 55.300 0.150 0.000 0.941 182 M CB 2.188 34.897 32.600 0.181 0.000 1.704 182 M HN 0.275 nan 8.290 nan 0.000 0.479 183 T N 1.406 116.030 114.554 0.117 0.000 2.907 183 T HA 0.392 4.742 4.350 -0.000 0.000 0.298 183 T C -1.998 172.687 174.700 -0.024 0.000 1.017 183 T CA -1.252 60.891 62.100 0.072 0.000 1.118 183 T CB 0.550 69.427 68.868 0.015 0.000 0.948 183 T HN 0.566 nan 8.240 nan 0.000 0.531 184 P HA -0.096 nan 4.420 nan 0.000 0.222 184 P C 1.011 178.179 177.300 -0.219 0.000 1.147 184 P CA 0.978 63.834 63.100 -0.407 0.000 0.790 184 P CB 0.193 31.526 31.700 -0.611 0.000 0.780 185 Q N -0.019 119.673 119.800 -0.180 0.000 2.187 185 Q HA 0.053 4.393 4.340 -0.000 0.000 0.199 185 Q C 2.441 178.395 176.000 -0.077 0.000 0.957 185 Q CA 1.542 57.286 55.803 -0.099 0.000 0.857 185 Q CB -0.920 27.810 28.738 -0.013 0.000 0.929 185 Q HN 0.191 nan 8.270 nan 0.000 0.453 186 A N 0.213 122.974 122.820 -0.099 0.000 1.898 186 A HA -0.117 4.203 4.320 -0.000 0.000 0.216 186 A C 2.275 179.728 177.584 -0.218 0.000 1.181 186 A CA 1.265 53.184 52.037 -0.197 0.000 0.620 186 A CB -0.731 18.192 19.000 -0.128 0.000 0.819 186 A HN 0.206 nan 8.150 nan 0.000 0.442 187 V N -0.090 119.811 119.914 -0.022 0.000 2.255 187 V HA -0.235 3.885 4.120 -0.000 0.000 0.247 187 V C 2.421 178.521 176.094 0.009 0.000 1.051 187 V CA 1.814 64.186 62.300 0.120 0.000 1.018 187 V CB -0.809 31.110 31.823 0.162 0.000 0.641 187 V HN 0.468 nan 8.190 nan 0.000 0.445 188 L N 0.321 121.481 121.223 -0.106 0.000 2.265 188 L HA -0.082 4.258 4.340 -0.000 0.000 0.215 188 L C 2.471 179.291 176.870 -0.082 0.000 1.117 188 L CA 1.984 56.728 54.840 -0.161 0.000 0.782 188 L CB -1.516 40.459 42.059 -0.140 0.000 0.914 188 L HN 0.335 nan 8.230 nan 0.000 0.441 189 A N -1.612 121.135 122.820 -0.120 0.000 1.929 189 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 189 A C 2.067 179.588 177.584 -0.105 0.000 1.176 189 A CA 0.940 52.886 52.037 -0.152 0.000 0.628 189 A CB -0.622 18.213 19.000 -0.274 0.000 0.816 189 A HN 0.283 nan 8.150 nan 0.000 0.444 190 F N 0.061 120.006 119.950 -0.009 0.000 2.134 190 F HA -0.120 4.407 4.527 -0.000 0.000 0.299 190 F C 2.496 178.284 175.800 -0.019 0.000 1.097 190 F CA 1.019 59.016 58.000 -0.005 0.000 1.264 190 F CB -0.933 38.069 39.000 0.004 0.000 1.001 190 F HN 0.018 nan 8.300 nan 0.000 0.479 191 V N 0.085 120.075 119.914 0.126 0.000 2.287 191 V HA -0.326 3.794 4.120 -0.000 0.000 0.248 191 V C 2.630 178.738 176.094 0.024 0.000 1.053 191 V CA 1.842 64.158 62.300 0.027 0.000 1.027 191 V CB -1.451 30.315 31.823 -0.095 0.000 0.646 191 V HN 0.353 nan 8.190 nan 0.000 0.447 192 A N -0.608 122.221 122.820 0.016 0.000 2.024 192 A HA -0.130 4.190 4.320 -0.000 0.000 0.220 192 A C 2.063 179.670 177.584 0.039 0.000 1.164 192 A CA 1.636 53.687 52.037 0.024 0.000 0.643 192 A CB -0.474 18.536 19.000 0.017 0.000 0.806 192 A HN 0.555 nan 8.150 nan 0.000 0.451 193 L N -0.294 120.967 121.223 0.063 0.000 2.592 193 L HA 0.234 4.574 4.340 -0.000 0.000 0.227 193 L C 0.061 176.973 176.870 0.071 0.000 1.127 193 L CA -0.370 54.515 54.840 0.074 0.000 0.884 193 L CB -0.119 42.006 42.059 0.110 0.000 1.065 193 L HN 0.261 nan 8.230 nan 0.000 0.457 194 I N 1.995 122.603 120.570 0.063 0.000 2.662 194 I HA 0.021 4.191 4.170 -0.000 0.000 0.285 194 I C -1.790 174.349 176.117 0.038 0.000 1.161 194 I CA -1.580 59.749 61.300 0.049 0.000 1.415 194 I CB 0.271 38.298 38.000 0.044 0.000 1.385 194 I HN -0.159 nan 8.210 nan 0.000 0.552 195 P HA 0.092 nan 4.420 nan 0.000 0.267 195 P C -2.411 174.906 177.300 0.029 0.000 1.200 195 P CA -0.778 62.337 63.100 0.024 0.000 0.772 195 P CB -0.125 31.579 31.700 0.007 0.000 0.855 196 P HA 0.008 nan 4.420 nan 0.000 0.265 196 P C -0.377 176.943 177.300 0.033 0.000 1.193 196 P CA 0.458 63.575 63.100 0.028 0.000 0.765 196 P CB 0.021 31.737 31.700 0.027 0.000 0.823 197 T N 4.768 119.339 114.554 0.028 0.000 2.775 197 T HA 0.132 4.482 4.350 -0.000 0.000 0.281 197 T C 0.701 175.425 174.700 0.040 0.000 0.908 197 T CA -0.135 61.980 62.100 0.025 0.000 1.123 197 T CB -0.745 68.115 68.868 -0.012 0.000 0.879 197 T HN 0.183 nan 8.240 nan 0.000 0.547 198 L N 5.834 127.092 121.223 0.059 0.000 2.499 198 L HA 0.176 4.516 4.340 -0.000 0.000 0.281 198 L C -1.388 175.542 176.870 0.099 0.000 1.234 198 L CA -1.642 53.246 54.840 0.079 0.000 0.839 198 L CB -0.176 41.940 42.059 0.094 0.000 1.104 198 L HN 0.326 nan 8.230 nan 0.000 0.500 199 P HA 0.062 nan 4.420 nan 0.000 0.272 199 P C 0.479 177.883 177.300 0.174 0.000 1.223 199 P CA 0.240 63.427 63.100 0.145 0.000 0.784 199 P CB 0.894 32.669 31.700 0.125 0.000 0.923 200 G N 0.929 109.872 108.800 0.238 0.000 2.137 200 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.237 200 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.237 200 G C 0.077 175.152 174.900 0.293 0.000 1.002 200 G CA 0.017 45.241 45.100 0.208 0.000 0.702 200 G HN 0.617 nan 8.290 nan 0.000 0.515 201 T N 2.091 116.843 114.554 0.331 0.000 2.776 201 T HA 0.377 4.727 4.350 -0.000 0.000 0.292 201 T C 0.159 175.066 174.700 0.344 0.000 0.921 201 T CA -0.276 61.985 62.100 0.268 0.000 1.038 201 T CB 0.293 69.171 68.868 0.018 0.000 0.910 201 T HN 0.349 nan 8.240 nan 0.000 0.536 202 N N 4.357 123.325 118.700 0.446 0.000 2.437 202 N HA 0.318 5.058 4.740 -0.000 0.000 0.259 202 N C -0.568 175.236 175.510 0.490 0.000 0.983 202 N CA -0.508 52.868 53.050 0.544 0.000 0.937 202 N CB 1.483 40.246 38.487 0.460 0.000 1.122 202 N HN 0.447 nan 8.380 nan 0.000 0.499 203 I N 2.004 122.812 120.570 0.397 0.000 2.362 203 I HA 0.316 4.486 4.170 -0.000 0.000 0.289 203 I C 0.077 176.418 176.117 0.373 0.000 0.994 203 I CA -0.896 60.589 61.300 0.308 0.000 1.158 203 I CB 1.420 39.486 38.000 0.110 0.000 1.315 203 I HN -0.003 nan 8.210 nan 0.000 0.451 204 V N 7.211 127.328 119.914 0.339 0.000 2.333 204 V HA 0.397 4.517 4.120 -0.000 0.000 0.274 204 V C 0.416 176.654 176.094 0.240 0.000 1.028 204 V CA -0.465 62.013 62.300 0.298 0.000 0.851 204 V CB 1.558 33.512 31.823 0.217 0.000 1.000 204 V HN 0.486 nan 8.190 nan 0.000 0.456 205 L N 3.717 125.066 121.223 0.210 0.000 2.375 205 L HA 0.778 5.118 4.340 -0.000 0.000 0.268 205 L C 0.876 177.853 176.870 0.178 0.000 1.058 205 L CA -0.376 54.566 54.840 0.170 0.000 0.803 205 L CB 1.464 43.627 42.059 0.173 0.000 1.212 205 L HN 0.703 nan 8.230 nan 0.000 0.451 206 G N 0.219 109.126 108.800 0.177 0.000 2.417 206 G HA2 0.665 4.625 3.960 -0.000 0.000 0.334 206 G HA3 0.665 4.625 3.960 -0.000 0.000 0.334 206 G C -1.239 173.769 174.900 0.180 0.000 1.150 206 G CA -0.431 44.859 45.100 0.317 0.000 0.923 206 G HN 0.714 nan 8.290 nan 0.000 0.485 207 A N 0.711 123.646 122.820 0.191 0.000 2.319 207 A HA 0.775 5.094 4.320 -0.000 0.000 0.310 207 A C -1.214 176.440 177.584 0.117 0.000 1.152 207 A CA -0.533 51.569 52.037 0.108 0.000 0.783 207 A CB 1.491 20.530 19.000 0.066 0.000 1.184 207 A HN 1.277 nan 8.150 nan 0.000 0.474 208 L N 3.638 124.902 121.223 0.067 0.000 2.641 208 L HA 0.580 4.920 4.340 -0.000 0.000 0.261 208 L C -2.826 174.081 176.870 0.062 0.000 0.926 208 L CA -1.029 53.843 54.840 0.055 0.000 0.917 208 L CB 1.959 44.014 42.059 -0.007 0.000 1.361 208 L HN 0.462 nan 8.230 nan 0.000 0.417 209 P HA 0.072 nan 4.420 nan 0.000 0.267 209 P C 0.352 177.704 177.300 0.087 0.000 1.201 209 P CA 0.147 63.285 63.100 0.062 0.000 0.775 209 P CB 0.636 32.365 31.700 0.048 0.000 0.854 210 E N 1.752 121.994 120.200 0.070 0.000 2.038 210 E HA -0.275 4.075 4.350 -0.000 0.000 0.195 210 E C 1.270 177.898 176.600 0.048 0.000 1.000 210 E CA 1.753 58.192 56.400 0.065 0.000 0.803 210 E CB -0.125 29.589 29.700 0.024 0.000 0.750 210 E HN 0.570 nan 8.360 nan 0.000 0.448 211 D N -0.011 120.408 120.400 0.032 0.000 2.178 211 D HA -0.217 4.423 4.640 -0.000 0.000 0.201 211 D C 1.980 178.303 176.300 0.038 0.000 0.980 211 D CA 0.737 54.750 54.000 0.021 0.000 0.842 211 D CB -0.478 40.330 40.800 0.015 0.000 0.948 211 D HN 0.021 nan 8.370 nan 0.000 0.472 212 R N 0.179 120.714 120.500 0.059 0.000 2.075 212 R HA -0.119 4.220 4.340 -0.000 0.000 0.232 212 R C 2.337 178.701 176.300 0.106 0.000 1.126 212 R CA 1.445 57.584 56.100 0.066 0.000 0.963 212 R CB -1.025 29.312 30.300 0.062 0.000 0.858 212 R HN 0.555 nan 8.270 nan 0.000 0.435 213 H N -0.337 118.728 119.070 -0.009 0.000 2.389 213 H HA -0.001 4.555 4.556 -0.000 0.000 0.299 213 H C 2.119 177.426 175.328 -0.036 0.000 1.081 213 H CA 1.396 57.425 56.048 -0.030 0.000 1.345 213 H CB 0.112 29.848 29.762 -0.043 0.000 1.393 213 H HN 0.123 nan 8.280 nan 0.000 0.520 214 I N 0.957 121.524 120.570 -0.005 0.000 2.226 214 I HA -0.264 3.906 4.170 -0.000 0.000 0.245 214 I C 1.914 178.024 176.117 -0.011 0.000 1.100 214 I CA 1.125 62.378 61.300 -0.078 0.000 1.374 214 I CB -0.304 37.658 38.000 -0.062 0.000 1.057 214 I HN 0.373 nan 8.210 nan 0.000 0.413 215 D N 0.727 121.140 120.400 0.022 0.000 2.084 215 D HA -0.208 4.432 4.640 -0.000 0.000 0.194 215 D C 2.221 178.543 176.300 0.036 0.000 0.990 215 D CA 1.290 55.305 54.000 0.024 0.000 0.826 215 D CB -0.311 40.506 40.800 0.028 0.000 0.971 215 D HN 0.246 nan 8.370 nan 0.000 0.453 216 R N 0.485 121.023 120.500 0.063 0.000 2.096 216 R HA -0.070 4.270 4.340 -0.000 0.000 0.235 216 R C 2.320 178.664 176.300 0.072 0.000 1.127 216 R CA 0.580 56.719 56.100 0.066 0.000 0.968 216 R CB -0.285 30.056 30.300 0.069 0.000 0.861 216 R HN 0.144 nan 8.270 nan 0.000 0.440 217 L N 0.461 121.740 121.223 0.094 0.000 2.201 217 L HA -0.034 4.306 4.340 -0.000 0.000 0.212 217 L C 2.017 178.901 176.870 0.022 0.000 1.105 217 L CA 1.687 56.563 54.840 0.060 0.000 0.775 217 L CB -0.885 41.154 42.059 -0.033 0.000 0.913 217 L HN 0.296 nan 8.230 nan 0.000 0.440 218 A N 0.384 123.210 122.820 0.009 0.000 2.032 218 A HA -0.265 4.055 4.320 -0.000 0.000 0.221 218 A C 2.115 179.700 177.584 0.002 0.000 1.165 218 A CA 2.128 54.164 52.037 -0.002 0.000 0.645 218 A CB -0.250 18.750 19.000 -0.001 0.000 0.807 218 A HN 0.476 nan 8.150 nan 0.000 0.453 219 K N -1.307 119.102 120.400 0.015 0.000 2.244 219 K HA 0.147 4.467 4.320 -0.000 0.000 0.200 219 K C 0.686 177.302 176.600 0.026 0.000 1.052 219 K CA 0.333 56.630 56.287 0.016 0.000 0.980 219 K CB 0.180 32.691 32.500 0.019 0.000 0.838 219 K HN 0.105 nan 8.250 nan 0.000 0.481 220 R N 2.188 122.715 120.500 0.044 0.000 4.576 220 R HA 0.099 4.439 4.340 -0.000 0.000 0.185 220 R C -0.415 175.925 176.300 0.067 0.000 1.837 220 R CA 0.207 56.347 56.100 0.065 0.000 1.520 220 R CB -0.416 29.939 30.300 0.092 0.000 1.403 220 R HN 0.123 nan 8.270 nan 0.000 0.831 221 Q N 2.160 121.974 119.800 0.023 0.000 2.901 221 Q HA 0.154 4.494 4.340 -0.000 0.000 0.265 221 Q C -0.191 175.786 176.000 -0.038 0.000 1.263 221 Q CA -0.465 55.321 55.803 -0.028 0.000 1.088 221 Q CB 0.598 29.304 28.738 -0.052 0.000 1.339 221 Q HN 0.154 nan 8.270 nan 0.000 0.546 222 R N 1.760 122.256 120.500 -0.007 0.000 2.545 222 R HA -0.073 4.267 4.340 -0.000 0.000 0.269 222 R C -2.116 174.179 176.300 -0.010 0.000 0.970 222 R CA -0.667 55.447 56.100 0.025 0.000 1.096 222 R CB -1.048 29.294 30.300 0.071 0.000 0.889 222 R HN 0.313 nan 8.270 nan 0.000 0.422 223 P HA -0.103 nan 4.420 nan 0.000 0.255 223 P C 0.510 177.810 177.300 0.001 0.000 1.161 223 P CA 1.234 64.342 63.100 0.015 0.000 0.768 223 P CB -0.006 31.719 31.700 0.041 0.000 0.746 224 G N 1.962 110.745 108.800 -0.029 0.000 2.132 224 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.228 224 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.228 224 G C -0.032 174.816 174.900 -0.087 0.000 1.000 224 G CA -0.312 44.770 45.100 -0.031 0.000 0.693 224 G HN 0.566 nan 8.290 nan 0.000 0.515 225 E N -0.570 119.497 120.200 -0.222 0.000 2.318 225 E HA 0.624 4.974 4.350 -0.000 0.000 0.265 225 E C 0.336 176.671 176.600 -0.441 0.000 1.069 225 E CA -0.589 55.454 56.400 -0.594 0.000 0.893 225 E CB 0.644 29.984 29.700 -0.600 0.000 1.076 225 E HN 0.223 nan 8.360 nan 0.000 0.414 226 R N 1.573 121.731 120.500 -0.571 0.000 2.534 226 R HA 0.232 4.572 4.340 -0.000 0.000 0.301 226 R C -0.836 175.388 176.300 -0.127 0.000 0.961 226 R CA -0.718 55.270 56.100 -0.185 0.000 0.871 226 R CB 0.934 31.254 30.300 0.034 0.000 1.170 226 R HN 0.275 nan 8.270 nan 0.000 0.446 227 L N 3.920 125.103 121.223 -0.066 0.000 2.451 227 L HA 0.136 4.476 4.340 -0.000 0.000 0.272 227 L C -0.637 176.254 176.870 0.036 0.000 1.258 227 L CA 0.735 55.563 54.840 -0.020 0.000 1.132 227 L CB -0.549 41.493 42.059 -0.029 0.000 1.361 227 L HN 0.602 nan 8.230 nan 0.000 0.438 228 D N 4.077 124.539 120.400 0.103 0.000 2.428 228 D HA 0.110 4.750 4.640 -0.000 0.000 0.221 228 D C 1.192 177.537 176.300 0.074 0.000 1.123 228 D CA -0.328 53.745 54.000 0.123 0.000 0.869 228 D CB 0.903 41.836 40.800 0.222 0.000 1.032 228 D HN 0.498 nan 8.370 nan 0.000 0.506 229 L N 2.845 124.083 121.223 0.025 0.000 2.291 229 L HA -0.037 4.303 4.340 -0.000 0.000 0.214 229 L C 2.389 179.250 176.870 -0.015 0.000 1.120 229 L CA 0.710 55.541 54.840 -0.016 0.000 0.799 229 L CB -0.204 41.839 42.059 -0.026 0.000 0.925 229 L HN 0.382 nan 8.230 nan 0.000 0.446 230 A N -0.065 122.758 122.820 0.005 0.000 1.897 230 A HA -0.218 4.102 4.320 -0.000 0.000 0.215 230 A C 2.245 179.829 177.584 0.000 0.000 1.181 230 A CA 1.596 53.630 52.037 -0.005 0.000 0.620 230 A CB -0.369 18.628 19.000 -0.004 0.000 0.821 230 A HN 0.331 nan 8.150 nan 0.000 0.443 231 M N -0.301 119.322 119.600 0.038 0.000 2.175 231 M HA 0.014 4.494 4.480 -0.000 0.000 0.264 231 M C 1.819 178.150 176.300 0.051 0.000 1.063 231 M CA 1.317 56.657 55.300 0.067 0.000 1.119 231 M CB -0.550 32.144 32.600 0.157 0.000 1.377 231 M HN 0.373 nan 8.290 nan 0.000 0.415 232 L N -0.417 120.810 121.223 0.008 0.000 2.083 232 L HA -0.150 4.190 4.340 -0.000 0.000 0.209 232 L C 2.205 179.030 176.870 -0.076 0.000 1.083 232 L CA 1.815 56.593 54.840 -0.103 0.000 0.752 232 L CB -0.872 41.063 42.059 -0.205 0.000 0.899 232 L HN 0.446 nan 8.230 nan 0.000 0.433 233 A N -0.336 122.454 122.820 -0.051 0.000 1.873 233 A HA -0.122 4.198 4.320 -0.000 0.000 0.215 233 A C 2.471 180.038 177.584 -0.029 0.000 1.186 233 A CA 1.554 53.569 52.037 -0.037 0.000 0.616 233 A CB -0.740 18.238 19.000 -0.036 0.000 0.823 233 A HN 0.506 nan 8.150 nan 0.000 0.442 234 A N -0.258 122.541 122.820 -0.034 0.000 1.865 234 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 234 A C 2.121 179.678 177.584 -0.045 0.000 1.191 234 A CA 1.924 53.933 52.037 -0.047 0.000 0.623 234 A CB -0.670 18.299 19.000 -0.051 0.000 0.826 234 A HN 0.569 nan 8.150 nan 0.000 0.444 235 I N -0.354 120.196 120.570 -0.032 0.000 2.315 235 I HA -0.179 3.991 4.170 -0.000 0.000 0.248 235 I C 2.485 178.647 176.117 0.076 0.000 1.117 235 I CA 1.310 62.593 61.300 -0.029 0.000 1.404 235 I CB -0.333 37.641 38.000 -0.044 0.000 1.071 235 I HN 0.255 nan 8.210 nan 0.000 0.419 236 R N -0.306 120.229 120.500 0.058 0.000 2.073 236 R HA -0.194 4.145 4.340 -0.000 0.000 0.234 236 R C 2.471 178.815 176.300 0.073 0.000 1.134 236 R CA 1.716 57.871 56.100 0.092 0.000 0.952 236 R CB -0.512 29.829 30.300 0.070 0.000 0.850 236 R HN 0.332 nan 8.270 nan 0.000 0.433 237 R N 0.802 121.313 120.500 0.019 0.000 2.073 237 R HA -0.125 4.215 4.340 -0.000 0.000 0.234 237 R C 2.093 178.376 176.300 -0.027 0.000 1.134 237 R CA 1.463 57.559 56.100 -0.008 0.000 0.952 237 R CB -0.311 29.967 30.300 -0.036 0.000 0.850 237 R HN 0.024 nan 8.270 nan 0.000 0.433 238 V N 0.215 120.095 119.914 -0.056 0.000 2.255 238 V HA -0.269 3.851 4.120 -0.000 0.000 0.247 238 V C 1.900 177.898 176.094 -0.161 0.000 1.051 238 V CA 1.900 64.118 62.300 -0.136 0.000 1.018 238 V CB -0.624 31.077 31.823 -0.203 0.000 0.641 238 V HN 0.382 nan 8.190 nan 0.000 0.445 239 Y N 1.033 121.297 120.300 -0.062 0.000 2.421 239 Y HA -0.050 4.500 4.550 -0.000 0.000 0.292 239 Y C 2.364 178.254 175.900 -0.016 0.000 1.136 239 Y CA 1.275 59.356 58.100 -0.031 0.000 1.255 239 Y CB -0.782 37.672 38.460 -0.010 0.000 0.991 239 Y HN 0.276 nan 8.280 nan 0.000 0.552 240 G N -0.202 108.658 108.800 0.100 0.000 2.404 240 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.214 240 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.214 240 G C 1.647 176.555 174.900 0.013 0.000 1.189 240 G CA 0.811 45.947 45.100 0.058 0.000 0.789 240 G HN 0.319 nan 8.290 nan 0.000 0.533 241 L N -0.111 121.094 121.223 -0.029 0.000 2.043 241 L HA -0.125 4.215 4.340 -0.000 0.000 0.212 241 L C 2.762 179.589 176.870 -0.071 0.000 1.075 241 L CA 0.901 55.704 54.840 -0.063 0.000 0.752 241 L CB -0.529 41.468 42.059 -0.104 0.000 0.891 241 L HN 0.243 nan 8.230 nan 0.000 0.432 242 L N 0.172 121.344 121.223 -0.085 0.000 2.042 242 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 242 L C 2.646 179.502 176.870 -0.023 0.000 1.076 242 L CA 2.028 56.816 54.840 -0.086 0.000 0.749 242 L CB -0.551 41.429 42.059 -0.131 0.000 0.893 242 L HN 0.164 nan 8.230 nan 0.000 0.432 243 A N -0.567 122.265 122.820 0.020 0.000 1.933 243 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 243 A C 2.060 179.663 177.584 0.031 0.000 1.175 243 A CA 1.805 53.863 52.037 0.036 0.000 0.628 243 A CB -0.749 18.286 19.000 0.059 0.000 0.814 243 A HN 0.609 nan 8.150 nan 0.000 0.444 244 N N -0.175 118.541 118.700 0.027 0.000 2.188 244 N HA -0.090 4.650 4.740 -0.000 0.000 0.184 244 N C 1.684 177.240 175.510 0.078 0.000 1.018 244 N CA 1.874 54.950 53.050 0.044 0.000 0.858 244 N CB -0.775 37.723 38.487 0.019 0.000 0.989 244 N HN 0.498 nan 8.380 nan 0.000 0.426 245 T N 0.791 115.366 114.554 0.035 0.000 2.821 245 T HA -0.023 4.327 4.350 -0.000 0.000 0.267 245 T C 2.173 176.971 174.700 0.162 0.000 1.046 245 T CA 0.700 62.853 62.100 0.087 0.000 1.139 245 T CB -0.276 68.536 68.868 -0.094 0.000 0.871 245 T HN -0.028 nan 8.240 nan 0.000 0.454 246 V N 1.267 121.222 119.914 0.069 0.000 2.343 246 V HA -0.155 3.965 4.120 -0.000 0.000 0.247 246 V C 2.638 178.771 176.094 0.064 0.000 1.051 246 V CA 1.595 63.921 62.300 0.042 0.000 1.036 246 V CB -0.576 31.238 31.823 -0.015 0.000 0.654 246 V HN 0.333 nan 8.190 nan 0.000 0.451 247 R N -1.230 119.321 120.500 0.085 0.000 2.066 247 R HA -0.177 4.163 4.340 -0.000 0.000 0.232 247 R C 2.412 178.799 176.300 0.145 0.000 1.131 247 R CA 1.866 58.019 56.100 0.088 0.000 0.955 247 R CB -0.438 29.914 30.300 0.086 0.000 0.851 247 R HN 0.617 nan 8.270 nan 0.000 0.432 248 Y N 1.349 121.692 120.300 0.071 0.000 2.151 248 Y HA -0.244 4.306 4.550 0.000 0.000 0.284 248 Y C 1.779 177.747 175.900 0.113 0.000 1.166 248 Y CA 1.682 59.844 58.100 0.104 0.000 1.163 248 Y CB -0.342 38.209 38.460 0.152 0.000 0.974 248 Y HN 0.022 nan 8.280 nan 0.000 0.511 249 L N -0.208 121.075 121.223 0.100 0.000 2.027 249 L HA -0.233 4.107 4.340 -0.000 0.000 0.206 249 L C 2.522 179.371 176.870 -0.035 0.000 1.074 249 L CA 1.665 56.506 54.840 0.002 0.000 0.745 249 L CB -0.660 41.479 42.059 0.133 0.000 0.898 249 L HN 0.262 nan 8.230 nan 0.000 0.433 250 Q N -1.074 118.724 119.800 -0.003 0.000 2.291 250 Q HA -0.148 4.192 4.340 -0.000 0.000 0.205 250 Q C 2.000 177.987 176.000 -0.023 0.000 0.970 250 Q CA 1.062 56.855 55.803 -0.017 0.000 0.876 250 Q CB -0.068 28.660 28.738 -0.016 0.000 0.935 250 Q HN 0.538 nan 8.270 nan 0.000 0.455 251 C N -0.087 119.197 119.300 -0.027 0.000 2.578 251 C HA 0.275 4.735 4.460 -0.000 0.000 0.285 251 C C 1.425 176.373 174.990 -0.070 0.000 1.297 251 C CA 0.409 59.410 59.018 -0.027 0.000 1.690 251 C CB -0.907 26.839 27.740 0.010 0.000 1.773 251 C HN 0.778 nan 8.230 nan 0.000 0.594 252 G N 0.425 109.158 108.800 -0.112 0.000 2.141 252 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.231 252 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.231 252 G C 0.312 175.072 174.900 -0.234 0.000 0.984 252 G CA -0.095 44.927 45.100 -0.131 0.000 0.660 252 G HN 0.783 nan 8.290 nan 0.000 0.525 253 G N -0.034 108.481 108.800 -0.474 0.000 2.378 253 G HA2 0.495 4.455 3.960 -0.000 0.000 0.255 253 G HA3 0.495 4.455 3.960 -0.000 0.000 0.255 253 G C 0.206 174.779 174.900 -0.546 0.000 1.270 253 G CA 0.910 45.490 45.100 -0.867 0.000 0.876 253 G HN 1.106 nan 8.290 nan 0.000 0.521 254 S N 3.166 118.718 115.700 -0.246 0.000 2.520 254 S HA 0.251 4.721 4.470 -0.000 0.000 0.324 254 S C 1.199 175.786 174.600 -0.021 0.000 1.069 254 S CA -0.957 57.162 58.200 -0.135 0.000 1.121 254 S CB 0.090 63.201 63.200 -0.149 0.000 0.971 254 S HN 0.720 nan 8.310 nan 0.000 0.463 255 W N 6.294 127.497 121.300 -0.162 0.000 2.338 255 W HA -0.195 4.465 4.660 -0.000 0.000 0.304 255 W C 1.045 177.504 176.519 -0.101 0.000 1.212 255 W CA 0.865 58.044 57.345 -0.276 0.000 1.264 255 W CB -0.572 28.180 29.460 -1.180 0.000 1.142 255 W HN 0.656 nan 8.180 nan 0.000 0.512 256 R N 0.684 120.535 120.500 -1.081 0.000 2.120 256 R HA -0.144 4.196 4.340 -0.000 0.000 0.234 256 R C 2.427 178.511 176.300 -0.360 0.000 1.123 256 R CA 1.800 57.253 56.100 -1.078 0.000 0.975 256 R CB -0.439 29.185 30.300 -1.125 0.000 0.866 256 R HN 0.310 nan 8.270 nan 0.000 0.446 257 E N 0.356 120.428 120.200 -0.214 0.000 2.250 257 E HA -0.116 4.234 4.350 -0.000 0.000 0.192 257 E C 0.445 177.063 176.600 0.030 0.000 0.986 257 E CA 0.806 57.160 56.400 -0.077 0.000 0.849 257 E CB 0.332 29.987 29.700 -0.075 0.000 0.797 257 E HN 0.210 nan 8.360 nan 0.000 0.482 258 D N -0.157 120.302 120.400 0.099 0.000 2.354 258 D HA -0.064 4.576 4.640 -0.000 0.000 0.209 258 D C 1.250 177.667 176.300 0.195 0.000 1.015 258 D CA -0.042 54.043 54.000 0.140 0.000 0.867 258 D CB -0.507 40.416 40.800 0.204 0.000 0.933 258 D HN 0.319 nan 8.370 nan 0.000 0.520 259 W N 2.031 123.358 121.300 0.045 0.000 2.303 259 W HA -0.217 4.443 4.660 -0.000 0.000 0.287 259 W C 1.662 178.217 176.519 0.059 0.000 1.213 259 W CA 1.313 58.722 57.345 0.107 0.000 1.203 259 W CB -0.151 29.390 29.460 0.135 0.000 1.136 259 W HN 0.063 nan 8.180 nan 0.000 0.547 260 G N 0.187 109.059 108.800 0.119 0.000 2.621 260 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.215 260 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.215 260 G C 1.070 175.929 174.900 -0.070 0.000 1.127 260 G CA 1.219 46.327 45.100 0.014 0.000 0.747 260 G HN 0.392 nan 8.290 nan 0.000 0.561 261 Q N -1.671 118.042 119.800 -0.145 0.000 2.612 261 Q HA 0.692 5.032 4.340 -0.000 0.000 0.193 261 Q C 0.826 176.682 176.000 -0.240 0.000 0.828 261 Q CA 1.317 57.048 55.803 -0.120 0.000 0.851 261 Q CB 0.336 29.063 28.738 -0.019 0.000 1.178 261 Q HN 0.624 nan 8.270 nan 0.000 0.634 281 R N -0.975 119.591 120.500 0.110 0.000 2.690 281 R HA 0.649 4.989 4.340 -0.000 0.000 0.269 281 R C -2.986 173.430 176.300 0.195 0.000 1.037 281 R CA -1.272 54.923 56.100 0.158 0.000 0.877 281 R CB 0.475 30.888 30.300 0.188 0.000 1.255 281 R HN 0.386 nan 8.270 nan 0.000 0.467 282 P HA -0.042 nan 4.420 nan 0.000 0.268 282 P C -0.832 176.559 177.300 0.152 0.000 1.208 282 P CA -0.062 63.130 63.100 0.154 0.000 0.777 282 P CB 0.326 32.092 31.700 0.111 0.000 0.875 283 H N 2.633 121.712 119.070 0.014 0.000 2.707 283 H HA 0.060 4.616 4.556 -0.000 0.000 0.359 283 H C 1.284 176.533 175.328 -0.132 0.000 1.113 283 H CA -0.088 55.954 56.048 -0.010 0.000 1.422 283 H CB 0.744 30.500 29.762 -0.009 0.000 1.443 283 H HN 0.459 nan 8.280 nan 0.000 0.591 284 I N 3.665 123.879 120.570 -0.593 0.000 2.399 284 I HA -0.203 3.967 4.170 -0.000 0.000 0.254 284 I C 1.996 177.974 176.117 -0.232 0.000 1.146 284 I CA 1.680 62.686 61.300 -0.490 0.000 1.412 284 I CB -0.436 37.402 38.000 -0.269 0.000 1.076 284 I HN 0.804 nan 8.210 nan 0.000 0.432 285 G N -0.178 108.559 108.800 -0.104 0.000 2.535 285 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.218 285 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.218 285 G C 0.749 175.705 174.900 0.093 0.000 1.122 285 G CA 0.637 45.843 45.100 0.178 0.000 0.769 285 G HN 0.452 nan 8.290 nan 0.000 0.549 286 D N 0.337 120.770 120.400 0.055 0.000 2.670 286 D HA 0.141 4.781 4.640 -0.000 0.000 0.255 286 D C 0.830 177.098 176.300 -0.053 0.000 1.286 286 D CA 0.186 54.189 54.000 0.004 0.000 0.830 286 D CB 0.636 41.454 40.800 0.031 0.000 1.065 286 D HN 0.388 nan 8.370 nan 0.000 0.486 287 T N -3.535 110.965 114.554 -0.091 0.000 2.831 287 T HA 0.424 4.774 4.350 -0.000 0.000 0.287 287 T C 1.299 175.902 174.700 -0.160 0.000 1.070 287 T CA -0.692 61.330 62.100 -0.131 0.000 1.010 287 T CB 1.144 69.912 68.868 -0.168 0.000 1.264 287 T HN -0.156 nan 8.240 nan 0.000 0.532 288 L N -0.468 120.588 121.223 -0.278 0.000 2.275 288 L HA 0.077 4.416 4.340 -0.000 0.000 0.215 288 L C 2.152 178.893 176.870 -0.216 0.000 1.119 288 L CA 0.993 55.667 54.840 -0.276 0.000 0.790 288 L CB -0.695 41.205 42.059 -0.265 0.000 0.919 288 L HN 0.574 nan 8.230 nan 0.000 0.443 289 F N 0.204 120.211 119.950 0.094 0.000 2.250 289 F HA -0.219 4.308 4.527 -0.000 0.000 0.301 289 F C 2.608 178.497 175.800 0.149 0.000 1.077 289 F CA 1.546 59.680 58.000 0.223 0.000 1.348 289 F CB -1.575 37.585 39.000 0.266 0.000 1.040 289 F HN 0.117 nan 8.300 nan 0.000 0.509 290 T N -0.021 114.579 114.554 0.076 0.000 2.833 290 T HA -0.160 4.190 4.350 -0.000 0.000 0.269 290 T C 2.127 176.733 174.700 -0.156 0.000 1.054 290 T CA 1.074 63.138 62.100 -0.058 0.000 1.135 290 T CB -0.636 68.182 68.868 -0.082 0.000 0.869 290 T HN 0.268 nan 8.240 nan 0.000 0.466 291 L N -0.278 120.732 121.223 -0.355 0.000 2.131 291 L HA 0.025 4.365 4.340 -0.000 0.000 0.210 291 L C 1.496 177.957 176.870 -0.682 0.000 1.092 291 L CA 1.101 55.605 54.840 -0.562 0.000 0.759 291 L CB -0.653 40.854 42.059 -0.920 0.000 0.903 291 L HN 0.229 nan 8.230 nan 0.000 0.435 292 F N -0.572 119.413 119.950 0.058 0.000 2.693 292 F HA 0.129 4.656 4.527 -0.000 0.000 0.303 292 F C 1.724 177.658 175.800 0.223 0.000 1.143 292 F CA -0.086 57.946 58.000 0.053 0.000 1.389 292 F CB -0.586 38.416 39.000 0.003 0.000 1.060 292 F HN -0.052 nan 8.300 nan 0.000 0.535 293 R N 1.361 121.971 120.500 0.183 0.000 3.541 293 R HA 0.491 4.831 4.340 -0.000 0.000 0.277 293 R C -0.046 176.300 176.300 0.076 0.000 1.539 293 R CA -0.185 55.994 56.100 0.133 0.000 1.338 293 R CB -0.452 29.761 30.300 -0.145 0.000 1.343 293 R HN 0.140 nan 8.270 nan 0.000 0.623 294 A N 1.649 124.513 122.820 0.073 0.000 2.366 294 A HA 0.303 4.623 4.320 -0.000 0.000 0.272 294 A C -1.523 176.079 177.584 0.029 0.000 1.135 294 A CA -1.511 50.551 52.037 0.041 0.000 0.804 294 A CB 0.583 19.559 19.000 -0.041 0.000 1.064 294 A HN 0.320 nan 8.150 nan 0.000 0.499 295 P HA -0.218 nan 4.420 nan 0.000 0.217 295 P C 0.648 177.966 177.300 0.029 0.000 1.148 295 P CA 1.534 64.654 63.100 0.034 0.000 0.828 295 P CB 0.249 31.970 31.700 0.034 0.000 0.783 296 E N -0.117 120.086 120.200 0.005 0.000 2.204 296 E HA -0.073 4.277 4.350 -0.000 0.000 0.195 296 E C 1.943 178.504 176.600 -0.065 0.000 0.990 296 E CA 0.776 57.167 56.400 -0.015 0.000 0.821 296 E CB -0.631 29.039 29.700 -0.051 0.000 0.750 296 E HN 0.322 nan 8.360 nan 0.000 0.477 297 L N 0.370 121.496 121.223 -0.161 0.000 2.591 297 L HA 0.174 4.514 4.340 -0.000 0.000 0.228 297 L C 0.157 177.096 176.870 0.115 0.000 1.133 297 L CA -0.092 54.566 54.840 -0.304 0.000 0.880 297 L CB -0.053 41.747 42.059 -0.432 0.000 1.033 297 L HN 0.038 nan 8.230 nan 0.000 0.450 298 L N -0.107 121.164 121.223 0.080 0.000 2.325 298 L HA 0.618 4.958 4.340 -0.000 0.000 0.278 298 L C 0.463 177.205 176.870 -0.213 0.000 1.023 298 L CA -0.607 54.208 54.840 -0.042 0.000 0.811 298 L CB 1.597 43.667 42.059 0.018 0.000 1.249 298 L HN -0.095 nan 8.230 nan 0.000 0.431 299 A N 3.031 125.502 122.820 -0.582 0.000 2.366 299 A HA 0.393 4.713 4.320 -0.000 0.000 0.249 299 A C -1.710 175.782 177.584 -0.154 0.000 1.084 299 A CA -1.097 50.603 52.037 -0.561 0.000 0.794 299 A CB -0.129 18.486 19.000 -0.642 0.000 1.034 299 A HN 0.654 nan 8.150 nan 0.000 0.491 300 P HA -0.162 nan 4.420 nan 0.000 0.222 300 P C 0.658 177.949 177.300 -0.015 0.000 1.142 300 P CA 1.664 64.764 63.100 -0.000 0.000 0.788 300 P CB -0.008 31.709 31.700 0.028 0.000 0.767 301 N N -1.677 116.999 118.700 -0.039 0.000 2.280 301 N HA 0.092 4.832 4.740 -0.000 0.000 0.192 301 N C 1.232 176.728 175.510 -0.022 0.000 1.109 301 N CA 0.607 53.641 53.050 -0.026 0.000 0.855 301 N CB -0.715 37.756 38.487 -0.025 0.000 0.974 301 N HN 0.143 nan 8.380 nan 0.000 0.482 302 G N -0.471 108.309 108.800 -0.033 0.000 2.199 302 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.254 302 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.254 302 G C -0.663 174.252 174.900 0.026 0.000 0.982 302 G CA 0.206 45.307 45.100 0.003 0.000 0.632 302 G HN 0.462 nan 8.290 nan 0.000 0.529 303 D N 0.714 121.091 120.400 -0.038 0.000 2.350 303 D HA 0.409 5.049 4.640 -0.000 0.000 0.249 303 D C 1.129 177.368 176.300 -0.102 0.000 1.119 303 D CA -0.289 53.694 54.000 -0.029 0.000 0.886 303 D CB 1.002 41.757 40.800 -0.076 0.000 1.195 303 D HN 0.256 nan 8.370 nan 0.000 0.437 304 L N 2.526 123.758 121.223 0.015 0.000 2.490 304 L HA -0.015 4.325 4.340 -0.000 0.000 0.274 304 L C 0.132 176.970 176.870 -0.053 0.000 1.201 304 L CA -0.122 54.735 54.840 0.028 0.000 0.869 304 L CB 0.197 42.246 42.059 -0.016 0.000 1.123 304 L HN 0.323 nan 8.230 nan 0.000 0.484 305 Y N 3.211 123.582 120.300 0.119 0.000 2.397 305 Y HA -0.033 4.517 4.550 -0.000 0.000 0.335 305 Y C 1.675 177.384 175.900 -0.318 0.000 1.213 305 Y CA -0.031 58.019 58.100 -0.083 0.000 1.391 305 Y CB 0.289 38.685 38.460 -0.106 0.000 1.293 305 Y HN 0.551 nan 8.280 nan 0.000 0.557 306 N N 0.959 119.461 118.700 -0.330 0.000 2.149 306 N HA -0.167 4.573 4.740 -0.000 0.000 0.188 306 N C 1.841 176.550 175.510 -1.335 0.000 1.019 306 N CA 1.828 54.362 53.050 -0.859 0.000 0.857 306 N CB -0.267 37.645 38.487 -0.958 0.000 0.997 306 N HN 0.533 nan 8.380 nan 0.000 0.426 307 V N 0.084 119.363 119.914 -1.060 0.000 2.282 307 V HA -0.234 3.886 4.120 -0.000 0.000 0.249 307 V C 2.002 177.775 176.094 -0.534 0.000 1.057 307 V CA 1.668 63.481 62.300 -0.811 0.000 1.032 307 V CB -1.252 30.057 31.823 -0.856 0.000 0.645 307 V HN 0.005 nan 8.190 nan 0.000 0.447 308 F N 1.699 121.521 119.950 -0.215 0.000 2.186 308 F HA 0.148 4.675 4.527 -0.000 0.000 0.299 308 F C 2.661 178.332 175.800 -0.216 0.000 1.090 308 F CA 0.868 58.761 58.000 -0.177 0.000 1.307 308 F CB -1.429 37.506 39.000 -0.108 0.000 1.019 308 F HN 0.150 nan 8.300 nan 0.000 0.489 309 A N -0.328 122.443 122.820 -0.081 0.000 1.933 309 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 309 A C 1.969 179.667 177.584 0.189 0.000 1.175 309 A CA 1.273 53.345 52.037 0.057 0.000 0.628 309 A CB -1.185 17.855 19.000 0.067 0.000 0.814 309 A HN 0.473 nan 8.150 nan 0.000 0.444 310 W N -0.362 120.982 121.300 0.073 0.000 2.425 310 W HA 0.069 4.729 4.660 0.000 0.000 0.277 310 W C 2.621 179.149 176.519 0.016 0.000 1.231 310 W CA 0.446 57.821 57.345 0.049 0.000 1.248 310 W CB -1.106 28.351 29.460 -0.006 0.000 1.117 310 W HN 0.456 nan 8.180 nan 0.000 0.568 311 A N 0.083 122.988 122.820 0.142 0.000 1.969 311 A HA -0.086 4.234 4.320 -0.000 0.000 0.218 311 A C 2.096 179.635 177.584 -0.075 0.000 1.169 311 A CA 1.075 53.122 52.037 0.017 0.000 0.635 311 A CB -0.829 18.142 19.000 -0.047 0.000 0.810 311 A HN 0.213 nan 8.150 nan 0.000 0.445 312 L N -0.691 120.436 121.223 -0.159 0.000 2.240 312 L HA -0.098 4.242 4.340 -0.000 0.000 0.211 312 L C 1.668 178.531 176.870 -0.012 0.000 1.106 312 L CA 0.883 55.516 54.840 -0.345 0.000 0.793 312 L CB -0.601 40.739 42.059 -1.197 0.000 0.927 312 L HN 0.284 nan 8.230 nan 0.000 0.446 313 D N 0.027 120.591 120.400 0.273 0.000 2.117 313 D HA -0.123 4.517 4.640 -0.000 0.000 0.198 313 D C 2.351 178.776 176.300 0.209 0.000 0.982 313 D CA 0.999 55.222 54.000 0.372 0.000 0.828 313 D CB 0.053 41.061 40.800 0.347 0.000 0.967 313 D HN 0.078 nan 8.370 nan 0.000 0.464 314 V N 1.341 121.337 119.914 0.137 0.000 2.270 314 V HA -0.216 3.904 4.120 -0.000 0.000 0.245 314 V C 2.546 178.683 176.094 0.071 0.000 1.043 314 V CA 1.101 63.451 62.300 0.084 0.000 1.014 314 V CB -0.504 31.351 31.823 0.055 0.000 0.645 314 V HN 0.132 nan 8.190 nan 0.000 0.447 315 L N 1.051 122.301 121.223 0.044 0.000 2.043 315 L HA -0.196 4.144 4.340 -0.000 0.000 0.212 315 L C 2.405 179.338 176.870 0.105 0.000 1.075 315 L CA 2.592 57.445 54.840 0.021 0.000 0.752 315 L CB -0.972 41.049 42.059 -0.063 0.000 0.891 315 L HN 0.241 nan 8.230 nan 0.000 0.432 316 A N 0.144 123.110 122.820 0.243 0.000 1.902 316 A HA -0.244 4.076 4.320 -0.000 0.000 0.217 316 A C 2.269 179.961 177.584 0.180 0.000 1.181 316 A CA 2.050 54.286 52.037 0.332 0.000 0.623 316 A CB -0.643 18.626 19.000 0.448 0.000 0.818 316 A HN 0.701 nan 8.150 nan 0.000 0.443 317 K N -1.591 118.886 120.400 0.129 0.000 2.305 317 K HA 0.032 4.352 4.320 -0.000 0.000 0.199 317 K C 1.742 178.367 176.600 0.042 0.000 1.047 317 K CA 0.498 56.830 56.287 0.075 0.000 0.976 317 K CB -0.033 32.503 32.500 0.061 0.000 0.765 317 K HN 0.178 nan 8.250 nan 0.000 0.474 318 R N 1.135 121.659 120.500 0.040 0.000 2.093 318 R HA 0.103 4.442 4.340 -0.000 0.000 0.224 318 R C 2.264 178.554 176.300 -0.016 0.000 1.101 318 R CA 0.855 56.963 56.100 0.013 0.000 0.979 318 R CB -0.507 29.804 30.300 0.018 0.000 0.877 318 R HN 0.289 nan 8.270 nan 0.000 0.441 319 L N 0.954 122.174 121.223 -0.005 0.000 2.179 319 L HA -0.035 4.305 4.340 -0.000 0.000 0.208 319 L C 2.280 179.126 176.870 -0.039 0.000 1.096 319 L CA 0.809 55.629 54.840 -0.033 0.000 0.779 319 L CB -0.377 41.670 42.059 -0.021 0.000 0.922 319 L HN 0.092 nan 8.230 nan 0.000 0.443 320 R N 0.509 121.006 120.500 -0.005 0.000 2.241 320 R HA -0.082 4.258 4.340 -0.000 0.000 0.224 320 R C 1.803 178.050 176.300 -0.087 0.000 1.101 320 R CA 1.377 57.464 56.100 -0.022 0.000 0.995 320 R CB -1.164 29.145 30.300 0.014 0.000 0.870 320 R HN 0.350 nan 8.270 nan 0.000 0.463 321 S N -0.783 114.850 115.700 -0.111 0.000 2.540 321 S HA 0.293 4.763 4.470 -0.000 0.000 0.218 321 S C 0.554 174.945 174.600 -0.349 0.000 0.977 321 S CA -0.649 57.441 58.200 -0.184 0.000 0.918 321 S CB -0.003 63.143 63.200 -0.090 0.000 0.806 321 S HN 0.127 nan 8.310 nan 0.000 0.496 322 M N 2.479 121.906 119.600 -0.288 0.000 2.235 322 M HA 0.284 4.764 4.480 -0.000 0.000 0.351 322 M C -0.788 175.283 176.300 -0.382 0.000 1.178 322 M CA -0.036 55.088 55.300 -0.294 0.000 1.143 322 M CB 0.366 32.835 32.600 -0.217 0.000 1.530 322 M HN 0.217 nan 8.290 nan 0.000 0.461 323 H N 1.176 120.222 119.070 -0.041 0.000 2.640 323 H HA 0.399 4.955 4.556 -0.000 0.000 0.297 323 H C -0.748 174.419 175.328 -0.267 0.000 1.073 323 H CA -0.469 55.499 56.048 -0.132 0.000 1.305 323 H CB 0.572 30.368 29.762 0.057 0.000 1.404 323 H HN 0.332 nan 8.280 nan 0.000 0.459 324 V N 5.111 124.795 119.914 -0.383 0.000 2.481 324 V HA 0.331 4.450 4.120 -0.000 0.000 0.286 324 V C -0.419 175.283 176.094 -0.653 0.000 1.042 324 V CA -0.474 61.636 62.300 -0.316 0.000 0.928 324 V CB 0.373 32.116 31.823 -0.134 0.000 0.986 324 V HN 0.550 nan 8.190 nan 0.000 0.462 325 F N 3.926 123.927 119.950 0.086 0.000 2.588 325 F HA 0.635 5.161 4.527 -0.000 0.000 0.310 325 F C -0.393 175.442 175.800 0.059 0.000 1.082 325 F CA -0.962 57.078 58.000 0.067 0.000 0.929 325 F CB 1.702 40.740 39.000 0.063 0.000 1.254 325 F HN 0.135 nan 8.300 nan 0.000 0.455 326 I N 3.560 124.251 120.570 0.201 0.000 2.377 326 I HA 0.366 4.536 4.170 -0.000 0.000 0.293 326 I C -0.875 175.278 176.117 0.060 0.000 0.987 326 I CA -0.817 60.553 61.300 0.118 0.000 1.185 326 I CB 1.456 39.504 38.000 0.079 0.000 1.341 326 I HN 0.387 nan 8.210 nan 0.000 0.455 327 L N 6.162 127.385 121.223 -0.000 0.000 2.316 327 L HA 0.409 4.748 4.340 -0.000 0.000 0.280 327 L C -0.464 176.255 176.870 -0.253 0.000 1.006 327 L CA -0.346 54.387 54.840 -0.179 0.000 0.836 327 L CB 1.068 42.932 42.059 -0.324 0.000 1.221 327 L HN 0.469 nan 8.230 nan 0.000 0.418 328 D N 2.936 123.228 120.400 -0.180 0.000 2.339 328 D HA 0.035 4.675 4.640 -0.000 0.000 0.256 328 D C 0.229 176.412 176.300 -0.194 0.000 1.214 328 D CA 0.438 54.377 54.000 -0.102 0.000 0.877 328 D CB 0.555 41.329 40.800 -0.044 0.000 1.111 328 D HN 0.486 nan 8.370 nan 0.000 0.478 329 Y N 1.394 121.679 120.300 -0.025 0.000 2.511 329 Y HA 0.042 4.592 4.550 -0.000 0.000 0.279 329 Y C 1.295 177.181 175.900 -0.024 0.000 1.157 329 Y CA 0.033 58.113 58.100 -0.032 0.000 1.300 329 Y CB 0.245 38.666 38.460 -0.065 0.000 1.052 329 Y HN 0.450 nan 8.280 nan 0.000 0.529 330 D N 2.308 122.763 120.400 0.092 0.000 2.745 330 D HA -0.009 4.631 4.640 -0.000 0.000 0.229 330 D C -0.245 176.076 176.300 0.035 0.000 1.088 330 D CA 0.393 54.430 54.000 0.061 0.000 1.054 330 D CB -0.462 40.365 40.800 0.045 0.000 1.132 330 D HN 0.554 nan 8.370 nan 0.000 0.464 331 Q N -1.564 118.260 119.800 0.040 0.000 2.804 331 Q HA 0.221 4.561 4.340 -0.000 0.000 0.302 331 Q C -0.860 175.156 176.000 0.026 0.000 0.885 331 Q CA -1.047 54.767 55.803 0.019 0.000 0.759 331 Q CB 0.202 28.936 28.738 -0.006 0.000 1.465 331 Q HN 0.056 nan 8.270 nan 0.000 0.432 332 S N -0.504 115.204 115.700 0.014 0.000 2.568 332 S HA 0.167 4.637 4.470 -0.000 0.000 0.282 332 S C -1.930 172.678 174.600 0.014 0.000 1.338 332 S CA -0.382 57.827 58.200 0.014 0.000 1.045 332 S CB 0.543 63.746 63.200 0.006 0.000 0.873 332 S HN 0.529 nan 8.310 nan 0.000 0.516 333 P HA -0.163 nan 4.420 nan 0.000 0.216 333 P C 1.614 178.914 177.300 0.001 0.000 1.157 333 P CA 2.200 65.311 63.100 0.019 0.000 0.880 333 P CB -0.209 31.500 31.700 0.014 0.000 0.791 334 A N -0.744 122.072 122.820 -0.006 0.000 1.969 334 A HA -0.037 4.283 4.320 -0.000 0.000 0.218 334 A C 2.417 179.988 177.584 -0.021 0.000 1.169 334 A CA 1.927 53.955 52.037 -0.015 0.000 0.635 334 A CB -1.721 17.270 19.000 -0.014 0.000 0.810 334 A HN 0.282 nan 8.150 nan 0.000 0.445 335 G N -0.698 108.090 108.800 -0.019 0.000 2.434 335 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.214 335 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.214 335 G C 1.614 176.485 174.900 -0.049 0.000 1.202 335 G CA 1.265 46.348 45.100 -0.028 0.000 0.788 335 G HN 0.495 nan 8.290 nan 0.000 0.539 336 C N 0.118 119.387 119.300 -0.051 0.000 2.398 336 C HA -0.012 4.448 4.460 -0.000 0.000 0.276 336 C C 2.848 177.781 174.990 -0.095 0.000 1.222 336 C CA 0.974 59.927 59.018 -0.109 0.000 1.746 336 C CB -0.815 26.889 27.740 -0.060 0.000 2.039 336 C HN 0.475 nan 8.230 nan 0.000 0.470 337 R N 1.081 121.552 120.500 -0.049 0.000 2.083 337 R HA -0.151 4.188 4.340 -0.000 0.000 0.237 337 R C 1.621 177.890 176.300 -0.052 0.000 1.137 337 R CA 2.260 58.333 56.100 -0.045 0.000 0.951 337 R CB -0.765 29.515 30.300 -0.034 0.000 0.851 337 R HN 0.482 nan 8.270 nan 0.000 0.434 338 D N 0.178 120.550 120.400 -0.048 0.000 2.084 338 D HA -0.110 4.530 4.640 -0.000 0.000 0.194 338 D C 1.828 178.096 176.300 -0.054 0.000 0.990 338 D CA 1.842 55.815 54.000 -0.045 0.000 0.826 338 D CB -0.340 40.438 40.800 -0.036 0.000 0.971 338 D HN 0.348 nan 8.370 nan 0.000 0.453 339 A N 0.583 123.364 122.820 -0.065 0.000 1.903 339 A HA -0.214 4.106 4.320 -0.000 0.000 0.219 339 A C 2.133 179.670 177.584 -0.079 0.000 1.191 339 A CA 1.596 53.588 52.037 -0.074 0.000 0.638 339 A CB -0.979 17.960 19.000 -0.102 0.000 0.823 339 A HN 0.305 nan 8.150 nan 0.000 0.451 340 L N -0.891 120.279 121.223 -0.089 0.000 2.079 340 L HA -0.096 4.244 4.340 -0.000 0.000 0.210 340 L C 2.102 178.925 176.870 -0.077 0.000 1.081 340 L CA 1.558 56.349 54.840 -0.081 0.000 0.752 340 L CB -0.378 41.643 42.059 -0.064 0.000 0.896 340 L HN 0.366 nan 8.230 nan 0.000 0.433 341 L N -0.870 120.314 121.223 -0.066 0.000 2.217 341 L HA -0.114 4.226 4.340 -0.000 0.000 0.211 341 L C 2.416 179.246 176.870 -0.067 0.000 1.107 341 L CA 1.315 56.117 54.840 -0.063 0.000 0.783 341 L CB -0.795 41.234 42.059 -0.050 0.000 0.919 341 L HN 0.447 nan 8.230 nan 0.000 0.442 342 Q N -0.121 119.642 119.800 -0.062 0.000 2.016 342 Q HA -0.140 4.200 4.340 -0.000 0.000 0.200 342 Q C 2.271 178.229 176.000 -0.070 0.000 0.978 342 Q CA 1.151 56.922 55.803 -0.053 0.000 0.833 342 Q CB -0.581 28.134 28.738 -0.038 0.000 0.895 342 Q HN 0.473 nan 8.270 nan 0.000 0.427 343 L N 0.735 121.906 121.223 -0.088 0.000 2.263 343 L HA -0.204 4.136 4.340 -0.000 0.000 0.216 343 L C 2.348 179.053 176.870 -0.275 0.000 1.111 343 L CA 1.111 55.866 54.840 -0.142 0.000 0.773 343 L CB -0.794 41.179 42.059 -0.142 0.000 0.906 343 L HN 0.235 nan 8.230 nan 0.000 0.439 344 T N -0.482 113.948 114.554 -0.206 0.000 2.803 344 T HA -0.159 4.190 4.350 -0.000 0.000 0.269 344 T C 2.018 176.617 174.700 -0.169 0.000 1.052 344 T CA 1.678 63.654 62.100 -0.206 0.000 1.136 344 T CB -0.123 68.668 68.868 -0.127 0.000 0.864 344 T HN 0.633 nan 8.240 nan 0.000 0.467 345 S N 0.152 115.786 115.700 -0.111 0.000 2.507 345 S HA 0.069 4.539 4.470 -0.000 0.000 0.235 345 S C 1.885 176.461 174.600 -0.041 0.000 0.988 345 S CA 0.844 59.005 58.200 -0.064 0.000 0.944 345 S CB -0.192 62.987 63.200 -0.035 0.000 0.762 345 S HN 0.500 nan 8.310 nan 0.000 0.526 346 G N 0.305 109.078 108.800 -0.046 0.000 3.324 346 G HA2 0.439 4.399 3.960 -0.000 0.000 0.251 346 G HA3 0.439 4.399 3.960 -0.000 0.000 0.251 346 G C 0.141 175.108 174.900 0.111 0.000 1.072 346 G CA -0.583 44.560 45.100 0.070 0.000 0.787 346 G HN 0.373 nan 8.290 nan 0.000 0.537 347 M N 1.180 120.716 119.600 -0.106 0.000 2.250 347 M HA 0.287 4.767 4.480 -0.000 0.000 0.344 347 M C -0.261 176.007 176.300 -0.054 0.000 1.150 347 M CA -0.343 54.900 55.300 -0.094 0.000 1.147 347 M CB 2.147 34.566 32.600 -0.300 0.000 1.498 347 M HN -0.241 nan 8.290 nan 0.000 0.461 348 V N 3.291 123.145 119.914 -0.100 0.000 2.461 348 V HA 0.162 4.282 4.120 -0.000 0.000 0.275 348 V C 0.141 176.189 176.094 -0.076 0.000 1.047 348 V CA -0.548 61.652 62.300 -0.167 0.000 0.955 348 V CB 0.660 32.227 31.823 -0.427 0.000 0.988 348 V HN 0.859 nan 8.190 nan 0.000 0.471 349 Q N 3.363 123.121 119.800 -0.070 0.000 2.240 349 Q HA 0.852 5.192 4.340 -0.000 0.000 0.260 349 Q C -0.322 175.624 176.000 -0.090 0.000 1.018 349 Q CA -0.811 54.954 55.803 -0.063 0.000 0.898 349 Q CB 2.185 30.875 28.738 -0.080 0.000 1.301 349 Q HN 0.719 nan 8.270 nan 0.000 0.469 350 T N -2.699 111.796 114.554 -0.099 0.000 2.838 350 T HA 0.468 4.818 4.350 -0.000 0.000 0.292 350 T C -0.875 173.692 174.700 -0.222 0.000 1.113 350 T CA -0.782 61.242 62.100 -0.126 0.000 1.008 350 T CB 1.079 69.959 68.868 0.020 0.000 1.259 350 T HN 0.664 nan 8.240 nan 0.000 0.520 351 H N -0.699 118.399 119.070 0.048 0.000 2.488 351 H HA 0.617 5.173 4.556 -0.000 0.000 0.347 351 H C 0.451 175.812 175.328 0.055 0.000 1.174 351 H CA -0.394 55.680 56.048 0.043 0.000 1.307 351 H CB 1.260 31.043 29.762 0.035 0.000 1.517 351 H HN 0.692 nan 8.280 nan 0.000 0.554 352 V N -0.485 119.538 119.914 0.182 0.000 2.837 352 V HA 0.208 4.328 4.120 -0.000 0.000 0.310 352 V C 1.209 177.374 176.094 0.118 0.000 1.059 352 V CA -0.227 62.157 62.300 0.141 0.000 1.004 352 V CB 1.456 33.354 31.823 0.125 0.000 1.045 352 V HN 1.055 nan 8.190 nan 0.000 0.465 353 T N -1.205 113.398 114.554 0.080 0.000 3.043 353 T HA 0.122 4.472 4.350 -0.000 0.000 0.263 353 T C 0.745 175.444 174.700 -0.002 0.000 1.094 353 T CA 0.884 63.002 62.100 0.029 0.000 1.127 353 T CB -0.456 68.412 68.868 -0.000 0.000 0.905 353 T HN 1.105 nan 8.240 nan 0.000 0.490 354 T N -1.749 112.802 114.554 -0.004 0.000 2.864 354 T HA 0.569 4.919 4.350 -0.000 0.000 0.289 354 T C -2.526 172.184 174.700 0.017 0.000 1.082 354 T CA -1.673 60.420 62.100 -0.013 0.000 1.009 354 T CB 1.593 70.426 68.868 -0.058 0.000 1.234 354 T HN -0.285 nan 8.240 nan 0.000 0.526 355 P HA 0.151 nan 4.420 nan 0.000 0.218 355 P C 1.610 178.929 177.300 0.030 0.000 1.152 355 P CA 0.711 63.824 63.100 0.021 0.000 0.826 355 P CB -0.278 31.429 31.700 0.012 0.000 0.790 356 G N -1.009 107.806 108.800 0.025 0.000 2.848 356 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.208 356 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.208 356 G C 1.467 176.420 174.900 0.088 0.000 1.152 356 G CA 0.175 45.300 45.100 0.042 0.000 0.789 356 G HN 0.138 nan 8.290 nan 0.000 0.531 357 S N 0.600 116.364 115.700 0.107 0.000 2.348 357 S HA -0.095 4.375 4.470 -0.000 0.000 0.221 357 S C 2.348 177.057 174.600 0.181 0.000 1.033 357 S CA 0.627 58.977 58.200 0.251 0.000 1.010 357 S CB -0.111 63.218 63.200 0.215 0.000 0.891 357 S HN 0.263 nan 8.310 nan 0.000 0.442 358 I N 1.977 122.606 120.570 0.099 0.000 2.163 358 I HA -0.110 4.060 4.170 -0.000 0.000 0.243 358 I C -0.752 175.385 176.117 0.033 0.000 1.085 358 I CA 1.513 62.845 61.300 0.053 0.000 1.347 358 I CB -2.842 35.180 38.000 0.036 0.000 1.044 358 I HN 0.202 nan 8.210 nan 0.000 0.408 359 P HA -0.082 nan 4.420 nan 0.000 0.214 359 P C 1.833 179.148 177.300 0.025 0.000 1.162 359 P CA 1.673 64.787 63.100 0.025 0.000 0.879 359 P CB -0.137 31.581 31.700 0.029 0.000 0.786 360 T N -0.582 114.007 114.554 0.059 0.000 2.833 360 T HA -0.099 4.251 4.350 -0.000 0.000 0.269 360 T C 1.735 176.422 174.700 -0.022 0.000 1.054 360 T CA 1.071 63.208 62.100 0.062 0.000 1.135 360 T CB -0.818 68.165 68.868 0.191 0.000 0.869 360 T HN 0.065 nan 8.240 nan 0.000 0.466 361 I N 0.262 120.804 120.570 -0.047 0.000 2.333 361 I HA -0.120 4.050 4.170 -0.000 0.000 0.246 361 I C 2.826 178.889 176.117 -0.090 0.000 1.106 361 I CA 0.497 61.727 61.300 -0.116 0.000 1.411 361 I CB -0.432 37.516 38.000 -0.087 0.000 1.082 361 I HN 0.338 nan 8.210 nan 0.000 0.420 362 C N 0.962 120.227 119.300 -0.058 0.000 2.413 362 C HA -0.237 4.223 4.460 -0.000 0.000 0.276 362 C C 2.610 177.563 174.990 -0.061 0.000 1.248 362 C CA 1.477 60.457 59.018 -0.063 0.000 1.742 362 C CB -0.968 26.750 27.740 -0.037 0.000 2.017 362 C HN 0.505 nan 8.230 nan 0.000 0.481 363 D N -0.143 120.233 120.400 -0.040 0.000 2.117 363 D HA -0.110 4.530 4.640 -0.000 0.000 0.198 363 D C 2.204 178.484 176.300 -0.035 0.000 0.982 363 D CA 1.073 55.055 54.000 -0.029 0.000 0.828 363 D CB -0.400 40.393 40.800 -0.012 0.000 0.967 363 D HN 0.583 nan 8.370 nan 0.000 0.464 364 L N 0.774 121.968 121.223 -0.048 0.000 1.970 364 L HA -0.232 4.108 4.340 -0.000 0.000 0.212 364 L C 2.404 179.244 176.870 -0.051 0.000 1.071 364 L CA 1.929 56.742 54.840 -0.045 0.000 0.751 364 L CB -0.461 41.548 42.059 -0.082 0.000 0.889 364 L HN -0.050 nan 8.230 nan 0.000 0.432 365 A N -0.197 122.548 122.820 -0.125 0.000 1.883 365 A HA -0.257 4.063 4.320 -0.000 0.000 0.217 365 A C 2.371 179.887 177.584 -0.114 0.000 1.186 365 A CA 1.753 53.664 52.037 -0.209 0.000 0.624 365 A CB -0.671 18.153 19.000 -0.294 0.000 0.822 365 A HN 0.479 nan 8.150 nan 0.000 0.444 366 R N -1.087 119.368 120.500 -0.074 0.000 2.115 366 R HA -0.082 4.258 4.340 -0.000 0.000 0.230 366 R C 2.026 178.318 176.300 -0.013 0.000 1.111 366 R CA 1.721 57.796 56.100 -0.040 0.000 0.976 366 R CB -0.408 29.871 30.300 -0.035 0.000 0.870 366 R HN 0.586 nan 8.270 nan 0.000 0.445 367 T N 0.363 114.915 114.554 -0.004 0.000 2.942 367 T HA -0.099 4.251 4.350 -0.000 0.000 0.265 367 T C 1.252 175.957 174.700 0.008 0.000 1.062 367 T CA 0.803 62.902 62.100 -0.002 0.000 1.139 367 T CB -0.229 68.636 68.868 -0.005 0.000 0.883 367 T HN 0.172 nan 8.240 nan 0.000 0.468 368 F N 2.556 122.426 119.950 -0.133 0.000 2.084 368 F HA 0.078 4.605 4.527 -0.000 0.000 0.296 368 F C 2.448 178.146 175.800 -0.170 0.000 1.111 368 F CA 0.911 58.811 58.000 -0.166 0.000 1.224 368 F CB -0.864 38.008 39.000 -0.214 0.000 0.991 368 F HN 0.134 nan 8.300 nan 0.000 0.471 369 A N 0.974 123.905 122.820 0.186 0.000 1.849 369 A HA -0.284 4.036 4.320 -0.000 0.000 0.217 369 A C 2.446 180.020 177.584 -0.016 0.000 1.202 369 A CA 2.180 54.260 52.037 0.071 0.000 0.629 369 A CB -1.187 17.821 19.000 0.013 0.000 0.834 369 A HN 0.482 nan 8.150 nan 0.000 0.447 370 R N -0.395 120.092 120.500 -0.021 0.000 2.096 370 R HA -0.240 4.100 4.340 -0.000 0.000 0.240 370 R C 2.285 178.545 176.300 -0.067 0.000 1.139 370 R CA 2.228 58.307 56.100 -0.036 0.000 0.952 370 R CB -0.312 29.971 30.300 -0.027 0.000 0.854 370 R HN 0.765 nan 8.270 nan 0.000 0.436 371 E N -0.618 119.520 120.200 -0.104 0.000 2.076 371 E HA -0.115 4.235 4.350 -0.000 0.000 0.190 371 E C 1.721 178.207 176.600 -0.189 0.000 0.979 371 E CA 1.099 57.418 56.400 -0.135 0.000 0.807 371 E CB 0.161 29.773 29.700 -0.148 0.000 0.761 371 E HN 0.385 nan 8.360 nan 0.000 0.454 372 M N -0.110 119.301 119.600 -0.315 0.000 2.379 372 M HA 0.232 4.712 4.480 -0.000 0.000 0.265 372 M C 0.916 177.053 176.300 -0.272 0.000 1.095 372 M CA 0.051 55.126 55.300 -0.375 0.000 1.075 372 M CB 1.335 33.504 32.600 -0.720 0.000 1.443 372 M HN -0.002 nan 8.290 nan 0.000 0.519 373 G N 1.470 110.167 108.800 -0.173 0.000 2.432 373 G HA2 0.237 4.197 3.960 -0.000 0.000 0.239 373 G HA3 0.237 4.197 3.960 -0.000 0.000 0.239 373 G C -0.610 174.257 174.900 -0.055 0.000 1.291 373 G CA 0.080 45.135 45.100 -0.075 0.000 0.863 373 G HN 0.357 nan 8.290 nan 0.000 0.560 374 E N 0.000 120.184 120.200 -0.026 0.000 2.725 374 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 374 E CA 0.000 56.397 56.400 -0.006 0.000 0.976 374 E CB 0.000 29.690 29.700 -0.016 0.000 0.812 374 E HN 0.000 nan 8.360 nan 0.000 0.440