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 3k38_1_C DATA FIRST_RESID 78 DATA SEQUENCE PEWTYPRLSc PGSTFQKALL ISPHRFGETK GNSAPLIIRE PFIAcGPKEc DATA SEQUENCE KHFALTHYAA QPGGYYNGTR GDRNKLRHLI SVKLGKIPTV ENSIFHMAAW DATA SEQUENCE SGSAcHDGKE WTYIGVDGPE NNALLKIKYG EAYTDTYHSY ANNILRTQES DATA SEQUENCE AcNcIGGNcY LMITDGSASG ISECRFLKIR EGRIIKEIFP TGRVKHTEEc DATA SEQUENCE TcGFASNKTI EcAcRDNSYT AKRPFVKLNV ETDTAEIRLM cTETYLDTPR DATA SEQUENCE PDDGSITGPc ESNGDKGSGG IKGGFVHQRM ASKIGRWYSR TMSKTKRMGM DATA SEQUENCE GLYVKYDGDP WTDSDALALS GVMVSMEEPG WYSFGFEIKD KKcDVPcIGI DATA SEQUENCE EMVHDGGKET WHSAATAIYc LMGSGQLLWD TVTGVDMAL 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 78 P HA 0.000 nan 4.420 nan 0.000 0.216 78 P C 0.000 177.188 177.300 -0.186 0.000 1.155 78 P CA 0.000 63.039 63.100 -0.101 0.000 0.800 78 P CB 0.000 31.653 31.700 -0.078 0.000 0.726 79 E N -0.011 120.093 120.200 -0.161 0.000 2.339 79 E HA 0.598 4.920 4.350 -0.045 0.000 0.262 79 E C -0.978 175.531 176.600 -0.151 0.000 0.934 79 E CA -0.532 55.727 56.400 -0.234 0.000 0.802 79 E CB 0.850 30.501 29.700 -0.083 0.000 1.275 79 E HN 0.422 nan 8.360 nan 0.000 0.427 80 W N 1.145 122.430 121.300 -0.026 0.000 2.170 80 W HA 0.160 4.792 4.660 -0.046 0.000 0.342 80 W C 0.484 176.886 176.519 -0.195 0.000 1.294 80 W CA -0.392 56.862 57.345 -0.151 0.000 1.246 80 W CB 0.436 29.749 29.460 -0.245 0.000 1.156 80 W HN 0.333 nan 8.180 nan 0.000 0.572 81 T N -0.181 114.368 114.554 -0.009 0.000 2.943 81 T HA 0.602 4.924 4.350 -0.045 0.000 0.284 81 T C -1.189 173.278 174.700 -0.388 0.000 1.015 81 T CA -0.716 61.342 62.100 -0.070 0.000 1.042 81 T CB 1.205 70.077 68.868 0.007 0.000 1.055 81 T HN 0.306 nan 8.240 nan 0.000 0.500 82 Y N 0.067 120.325 120.300 -0.071 0.000 2.553 82 Y HA 0.503 5.026 4.550 -0.045 0.000 0.347 82 Y C -2.369 173.383 175.900 -0.247 0.000 1.019 82 Y CA -2.587 55.395 58.100 -0.197 0.000 1.032 82 Y CB 1.887 40.269 38.460 -0.130 0.000 1.284 82 Y HN 0.530 nan 8.280 nan 0.000 0.466 83 P HA 0.211 nan 4.420 nan 0.000 0.268 83 P C -1.009 176.253 177.300 -0.063 0.000 1.204 83 P CA -0.055 62.920 63.100 -0.208 0.000 0.768 83 P CB 1.144 32.630 31.700 -0.357 0.000 0.842 84 R N 1.345 121.834 120.500 -0.018 0.000 2.923 84 R HA 0.554 4.867 4.340 -0.045 0.000 0.252 84 R C -0.253 176.054 176.300 0.012 0.000 1.130 84 R CA -1.312 54.787 56.100 -0.002 0.000 1.043 84 R CB 0.060 30.364 30.300 0.007 0.000 1.205 84 R HN 0.215 nan 8.270 nan 0.000 0.495 85 L N 1.115 122.346 121.223 0.013 0.000 2.573 85 L HA -0.014 4.299 4.340 -0.045 0.000 0.290 85 L C 0.037 176.925 176.870 0.031 0.000 1.247 85 L CA 1.023 55.880 54.840 0.027 0.000 0.876 85 L CB 0.260 42.332 42.059 0.022 0.000 1.123 85 L HN 0.604 nan 8.230 nan 0.000 0.505 86 S N 1.182 116.911 115.700 0.048 0.000 2.585 86 S HA 0.187 4.629 4.470 -0.045 0.000 0.273 86 S C 0.050 174.663 174.600 0.023 0.000 1.339 86 S CA -0.979 57.245 58.200 0.039 0.000 1.028 86 S CB 0.462 63.702 63.200 0.068 0.000 0.906 86 S HN 0.691 nan 8.310 nan 0.000 0.528 87 c N 3.177 121.775 118.600 -0.003 0.000 2.727 87 c HA 0.238 4.781 4.570 -0.045 0.000 0.401 87 c C -1.745 172.344 174.090 -0.001 0.000 1.294 87 c CA -1.026 55.296 56.329 -0.012 0.000 2.134 87 c CB -1.109 41.379 42.510 -0.037 0.000 2.724 87 c HN 0.615 nan 8.230 nan 0.000 0.677 88 P HA 0.420 nan 4.420 nan 0.000 0.267 88 P C -0.047 177.257 177.300 0.008 0.000 1.200 88 P CA 1.029 64.138 63.100 0.014 0.000 0.772 88 P CB 0.281 31.985 31.700 0.007 0.000 0.855 89 G N -0.093 108.730 108.800 0.039 0.000 2.351 89 G HA2 0.335 4.268 3.960 -0.045 0.000 0.296 89 G HA3 0.335 4.268 3.960 -0.045 0.000 0.296 89 G C -0.207 174.774 174.900 0.136 0.000 1.685 89 G CA -0.042 45.085 45.100 0.044 0.000 0.936 89 G HN 0.463 nan 8.290 nan 0.000 0.714 90 S N -1.095 114.706 115.700 0.167 0.000 2.780 90 S HA 0.623 5.066 4.470 -0.045 0.000 0.248 90 S C 0.438 175.289 174.600 0.419 0.000 1.036 90 S CA 0.737 59.117 58.200 0.301 0.000 1.061 90 S CB 1.104 64.421 63.200 0.195 0.000 1.037 90 S HN 1.494 nan 8.310 nan 0.000 0.584 91 T N 0.950 115.674 114.554 0.283 0.000 2.932 91 T HA 0.632 4.954 4.350 -0.045 0.000 0.318 91 T C -1.920 172.879 174.700 0.164 0.000 1.265 91 T CA -0.439 61.841 62.100 0.300 0.000 1.036 91 T CB 0.771 69.783 68.868 0.241 0.000 1.209 91 T HN 0.087 nan 8.240 nan 0.000 0.484 92 F N 2.895 122.746 119.950 -0.166 0.000 2.377 92 F HA 0.659 5.159 4.527 -0.045 0.000 0.328 92 F C 0.865 176.693 175.800 0.047 0.000 1.094 92 F CA -0.499 57.408 58.000 -0.154 0.000 1.093 92 F CB 1.299 40.193 39.000 -0.176 0.000 1.214 92 F HN 0.371 nan 8.300 nan 0.000 0.518 93 Q N 0.689 120.591 119.800 0.170 0.000 2.484 93 Q HA 0.258 4.571 4.340 -0.045 0.000 0.285 93 Q C -0.904 175.047 176.000 -0.082 0.000 1.097 93 Q CA -1.170 54.709 55.803 0.127 0.000 0.802 93 Q CB 2.490 31.238 28.738 0.017 0.000 1.444 93 Q HN 0.514 nan 8.270 nan 0.000 0.429 94 K N 0.364 120.586 120.400 -0.297 0.000 2.416 94 K HA 0.297 4.589 4.320 -0.045 0.000 0.283 94 K C 0.017 176.379 176.600 -0.397 0.000 1.037 94 K CA 0.478 56.266 56.287 -0.831 0.000 0.995 94 K CB 0.508 32.775 32.500 -0.388 0.000 0.938 94 K HN 0.700 nan 8.250 nan 0.000 0.475 95 A N 4.726 127.311 122.820 -0.391 0.000 2.011 95 A HA 0.227 4.520 4.320 -0.045 0.000 0.204 95 A C -0.413 177.111 177.584 -0.101 0.000 1.520 95 A CA 0.116 52.048 52.037 -0.175 0.000 0.819 95 A CB 0.280 19.206 19.000 -0.123 0.000 1.087 95 A HN 0.558 nan 8.150 nan 0.000 0.526 96 L N -0.762 120.410 121.223 -0.085 0.000 2.513 96 L HA 0.670 4.982 4.340 -0.045 0.000 0.261 96 L C -1.888 174.979 176.870 -0.006 0.000 0.945 96 L CA -0.558 54.267 54.840 -0.025 0.000 0.848 96 L CB 2.032 44.090 42.059 -0.001 0.000 1.334 96 L HN 0.272 nan 8.230 nan 0.000 0.407 97 L N 5.529 126.761 121.223 0.015 0.000 2.282 97 L HA 0.643 4.955 4.340 -0.045 0.000 0.288 97 L C -1.080 175.817 176.870 0.045 0.000 1.033 97 L CA -0.155 54.709 54.840 0.040 0.000 0.807 97 L CB 1.231 43.318 42.059 0.046 0.000 1.209 97 L HN 0.462 nan 8.230 nan 0.000 0.423 98 I N 4.503 125.102 120.570 0.049 0.000 2.347 98 I HA 0.232 4.374 4.170 -0.045 0.000 0.283 98 I C 0.161 176.353 176.117 0.125 0.000 1.058 98 I CA 0.010 61.356 61.300 0.077 0.000 1.202 98 I CB 0.569 38.597 38.000 0.047 0.000 1.386 98 I HN 0.652 nan 8.210 nan 0.000 0.475 99 S N 8.279 124.042 115.700 0.106 0.000 2.328 99 S HA 0.442 4.885 4.470 -0.045 0.000 0.204 99 S C -1.642 172.973 174.600 0.025 0.000 1.475 99 S CA -1.250 57.011 58.200 0.101 0.000 1.148 99 S CB 0.688 63.925 63.200 0.062 0.000 1.077 99 S HN 0.259 nan 8.310 nan 0.000 0.479 100 P HA -0.022 nan 4.420 nan 0.000 0.225 100 P C 0.799 177.926 177.300 -0.290 0.000 1.156 100 P CA 0.791 63.850 63.100 -0.068 0.000 0.787 100 P CB 0.015 31.588 31.700 -0.212 0.000 0.802 101 H N -1.116 117.905 119.070 -0.081 0.000 2.556 101 H HA 0.177 4.709 4.556 -0.041 0.000 0.268 101 H C 1.622 176.762 175.328 -0.314 0.000 0.996 101 H CA 0.398 56.298 56.048 -0.246 0.000 1.157 101 H CB 0.045 29.591 29.762 -0.360 0.000 1.355 101 H HN 0.040 nan 8.280 nan 0.000 0.597 102 R N 0.432 120.694 120.500 -0.396 0.000 2.293 102 R HA -0.077 4.236 4.340 -0.045 0.000 0.219 102 R C 0.539 176.390 176.300 -0.748 0.000 1.091 102 R CA 0.612 56.319 56.100 -0.654 0.000 1.004 102 R CB -0.264 29.474 30.300 -0.937 0.000 0.865 102 R HN 0.302 nan 8.270 nan 0.000 0.469 103 F N -2.036 117.862 119.950 -0.087 0.000 2.682 103 F HA 0.319 4.826 4.527 -0.033 0.000 0.308 103 F C 1.774 177.510 175.800 -0.108 0.000 1.093 103 F CA -0.303 57.643 58.000 -0.090 0.000 1.244 103 F CB 0.201 39.145 39.000 -0.094 0.000 1.052 103 F HN -0.110 nan 8.300 nan 0.000 0.573 104 G N 0.036 108.811 108.800 -0.043 0.000 3.448 104 G HA2 0.131 4.064 3.960 -0.045 0.000 0.261 104 G HA3 0.131 4.064 3.960 -0.045 0.000 0.261 104 G C 0.051 174.900 174.900 -0.085 0.000 1.173 104 G CA -0.253 44.788 45.100 -0.098 0.000 0.835 104 G HN 0.172 nan 8.290 nan 0.000 0.534 105 E N -0.137 120.046 120.200 -0.029 0.000 2.415 105 E HA 0.226 4.549 4.350 -0.045 0.000 0.262 105 E C 1.370 177.977 176.600 0.011 0.000 1.038 105 E CA 0.113 56.512 56.400 -0.002 0.000 0.921 105 E CB 0.599 30.307 29.700 0.013 0.000 0.950 105 E HN -0.001 nan 8.360 nan 0.000 0.438 106 T N 2.289 116.859 114.554 0.027 0.000 2.737 106 T HA -0.167 4.156 4.350 -0.045 0.000 0.269 106 T C 1.219 175.932 174.700 0.021 0.000 1.040 106 T CA 1.078 63.195 62.100 0.029 0.000 1.142 106 T CB -0.019 68.873 68.868 0.041 0.000 0.861 106 T HN 0.287 nan 8.240 nan 0.000 0.456 107 K N 1.207 121.621 120.400 0.023 0.000 2.504 107 K HA 0.126 4.419 4.320 -0.045 0.000 0.195 107 K C 1.294 177.907 176.600 0.021 0.000 1.036 107 K CA 0.089 56.389 56.287 0.020 0.000 0.984 107 K CB -0.456 32.057 32.500 0.021 0.000 0.788 107 K HN 0.430 nan 8.250 nan 0.000 0.488 108 G N 0.721 109.536 108.800 0.024 0.000 2.535 108 G HA2 0.146 4.078 3.960 -0.045 0.000 0.303 108 G HA3 0.146 4.078 3.960 -0.045 0.000 0.303 108 G C 0.125 175.036 174.900 0.017 0.000 1.237 108 G CA -0.485 44.634 45.100 0.032 0.000 0.986 108 G HN 0.088 nan 8.290 nan 0.000 0.494 109 N N -0.539 118.169 118.700 0.013 0.000 2.365 109 N HA 0.208 4.921 4.740 -0.045 0.000 0.257 109 N C -0.342 175.157 175.510 -0.019 0.000 1.287 109 N CA -0.143 52.904 53.050 -0.007 0.000 0.882 109 N CB 1.165 39.643 38.487 -0.015 0.000 1.250 109 N HN 0.254 nan 8.380 nan 0.000 0.507 110 S N -0.068 115.627 115.700 -0.008 0.000 2.704 110 S HA 0.758 5.201 4.470 -0.045 0.000 0.305 110 S C 0.036 174.623 174.600 -0.021 0.000 1.107 110 S CA -0.661 57.523 58.200 -0.026 0.000 0.993 110 S CB 2.294 65.484 63.200 -0.016 0.000 1.110 110 S HN 0.205 nan 8.310 nan 0.000 0.534 111 A N 2.505 125.303 122.820 -0.037 0.000 3.297 111 A HA 0.479 4.772 4.320 -0.045 0.000 0.304 111 A C -2.820 174.731 177.584 -0.054 0.000 0.963 111 A CA -1.438 50.581 52.037 -0.030 0.000 0.935 111 A CB -0.101 18.891 19.000 -0.014 0.000 1.093 111 A HN 0.478 nan 8.150 nan 0.000 0.480 112 P HA 0.094 nan 4.420 nan 0.000 0.264 112 P C -0.057 177.166 177.300 -0.129 0.000 1.193 112 P CA 0.492 63.477 63.100 -0.191 0.000 0.763 112 P CB 0.752 32.189 31.700 -0.438 0.000 0.810 113 L N 3.925 125.096 121.223 -0.086 0.000 2.439 113 L HA 0.205 4.517 4.340 -0.045 0.000 0.269 113 L C 1.190 178.129 176.870 0.114 0.000 1.179 113 L CA -0.519 54.326 54.840 0.009 0.000 0.828 113 L CB 0.049 42.078 42.059 -0.050 0.000 1.106 113 L HN 0.287 nan 8.230 nan 0.000 0.467 114 I N 3.890 124.582 120.570 0.204 0.000 2.396 114 I HA 0.191 4.333 4.170 -0.045 0.000 0.289 114 I C -0.078 176.178 176.117 0.233 0.000 1.056 114 I CA 0.064 61.539 61.300 0.291 0.000 1.365 114 I CB 0.641 38.836 38.000 0.326 0.000 1.407 114 I HN 0.424 nan 8.210 nan 0.000 0.509 115 I N 4.633 125.331 120.570 0.213 0.000 3.191 115 I HA 0.726 4.869 4.170 -0.045 0.000 0.313 115 I C -0.648 175.532 176.117 0.105 0.000 1.193 115 I CA -0.736 60.630 61.300 0.110 0.000 0.968 115 I CB 2.056 40.066 38.000 0.016 0.000 1.262 115 I HN 0.426 nan 8.210 nan 0.000 0.456 116 R N 0.116 120.652 120.500 0.060 0.000 2.844 116 R HA 0.437 4.750 4.340 -0.045 0.000 0.264 116 R C -1.113 175.219 176.300 0.053 0.000 1.077 116 R CA -0.990 55.127 56.100 0.028 0.000 0.953 116 R CB 1.416 31.735 30.300 0.031 0.000 1.272 116 R HN 0.782 nan 8.270 nan 0.000 0.447 117 E N 0.279 120.511 120.200 0.052 0.000 2.269 117 E HA -0.155 4.168 4.350 -0.045 0.000 0.223 117 E C -2.464 174.273 176.600 0.227 0.000 1.244 117 E CA 0.479 56.986 56.400 0.179 0.000 0.713 117 E CB -1.169 28.666 29.700 0.224 0.000 1.178 117 E HN 0.244 nan 8.360 nan 0.000 0.370 118 P HA 0.295 nan 4.420 nan 0.000 0.272 118 P C -0.250 177.001 177.300 -0.082 0.000 1.230 118 P CA -0.052 63.099 63.100 0.084 0.000 0.788 118 P CB 0.463 32.318 31.700 0.259 0.000 0.949 119 F N -1.136 118.597 119.950 -0.361 0.000 2.719 119 F HA 0.664 5.167 4.527 -0.039 0.000 0.309 119 F C -1.850 173.776 175.800 -0.290 0.000 1.138 119 F CA -1.297 56.105 58.000 -0.998 0.000 0.943 119 F CB 0.573 39.173 39.000 -0.667 0.000 1.304 119 F HN 0.057 nan 8.300 nan 0.000 0.445 120 I N 2.151 122.649 120.570 -0.121 0.000 2.569 120 I HA 0.849 4.992 4.170 -0.045 0.000 0.296 120 I C -0.612 175.650 176.117 0.243 0.000 1.028 120 I CA -1.132 60.123 61.300 -0.076 0.000 1.082 120 I CB 2.058 39.621 38.000 -0.728 0.000 1.264 120 I HN 1.000 nan 8.210 nan 0.000 0.429 121 A N 4.478 127.546 122.820 0.413 0.000 2.455 121 A HA 0.778 5.070 4.320 -0.045 0.000 0.300 121 A C -1.317 176.633 177.584 0.611 0.000 1.040 121 A CA -0.430 51.955 52.037 0.579 0.000 0.697 121 A CB 1.342 20.786 19.000 0.741 0.000 1.265 121 A HN 0.749 nan 8.150 nan 0.000 0.407 122 c N 1.230 120.109 118.600 0.465 0.000 2.456 122 c HA 0.913 5.456 4.570 -0.045 0.000 0.325 122 c C 1.147 175.309 174.090 0.119 0.000 1.217 122 c CA -0.047 56.492 56.329 0.351 0.000 1.687 122 c CB 1.184 43.867 42.510 0.289 0.000 2.270 122 c HN 1.173 nan 8.230 nan 0.000 0.499 123 G N 1.680 110.440 108.800 -0.066 0.000 2.828 123 G HA2 0.597 4.529 3.960 -0.045 0.000 0.244 123 G HA3 0.597 4.529 3.960 -0.045 0.000 0.244 123 G C -1.789 173.000 174.900 -0.185 0.000 1.365 123 G CA -0.559 44.303 45.100 -0.397 0.000 1.041 123 G HN 0.430 nan 8.290 nan 0.000 0.560 124 P HA -0.000 nan 4.420 nan 0.000 0.223 124 P C 0.887 178.156 177.300 -0.051 0.000 1.151 124 P CA 1.338 64.389 63.100 -0.083 0.000 0.787 124 P CB 0.224 31.887 31.700 -0.062 0.000 0.788 125 K N -1.840 118.521 120.400 -0.066 0.000 2.425 125 K HA 0.285 4.578 4.320 -0.045 0.000 0.201 125 K C 0.716 177.331 176.600 0.025 0.000 1.128 125 K CA -0.216 56.064 56.287 -0.012 0.000 1.000 125 K CB 0.925 33.420 32.500 -0.008 0.000 0.961 125 K HN -0.063 nan 8.250 nan 0.000 0.555 126 E N 0.488 120.720 120.200 0.053 0.000 2.356 126 E HA 0.341 4.664 4.350 -0.045 0.000 0.275 126 E C -1.537 175.176 176.600 0.187 0.000 0.904 126 E CA -1.025 55.443 56.400 0.112 0.000 0.757 126 E CB 2.297 32.085 29.700 0.147 0.000 1.232 126 E HN 0.214 nan 8.360 nan 0.000 0.442 127 c N 3.109 121.798 118.600 0.148 0.000 2.329 127 c HA 0.470 5.012 4.570 -0.045 0.000 0.329 127 c C -0.217 173.899 174.090 0.043 0.000 1.275 127 c CA -0.701 55.728 56.329 0.168 0.000 1.726 127 c CB 0.245 42.829 42.510 0.123 0.000 2.291 127 c HN 0.523 nan 8.230 nan 0.000 0.514 128 K N 1.891 122.287 120.400 -0.007 0.000 2.185 128 K HA 0.271 4.564 4.320 -0.045 0.000 0.269 128 K C -0.248 176.082 176.600 -0.451 0.000 0.987 128 K CA -0.250 55.790 56.287 -0.411 0.000 0.865 128 K CB 0.949 32.886 32.500 -0.938 0.000 1.090 128 K HN 0.818 nan 8.250 nan 0.000 0.450 129 H N 4.550 123.277 119.070 -0.572 0.000 2.690 129 H HA 0.182 4.709 4.556 -0.048 0.000 0.289 129 H C -0.975 173.954 175.328 -0.665 0.000 1.089 129 H CA -0.692 55.074 56.048 -0.470 0.000 1.299 129 H CB 0.225 29.822 29.762 -0.276 0.000 1.405 129 H HN 0.352 nan 8.280 nan 0.000 0.463 130 F N 3.073 122.648 119.950 -0.625 0.000 2.378 130 F HA 0.583 5.089 4.527 -0.035 0.000 0.325 130 F C 0.461 175.794 175.800 -0.777 0.000 1.097 130 F CA -0.049 57.447 58.000 -0.840 0.000 1.079 130 F CB 1.651 39.768 39.000 -1.472 0.000 1.240 130 F HN 0.626 nan 8.300 nan 0.000 0.519 131 A N 1.309 123.928 122.820 -0.336 0.000 2.599 131 A HA 0.739 5.032 4.320 -0.045 0.000 0.290 131 A C -1.915 175.617 177.584 -0.086 0.000 1.101 131 A CA -0.826 51.096 52.037 -0.192 0.000 0.674 131 A CB 1.107 19.966 19.000 -0.234 0.000 1.277 131 A HN 0.652 nan 8.150 nan 0.000 0.419 132 L N 1.337 122.552 121.223 -0.014 0.000 2.272 132 L HA 0.552 4.865 4.340 -0.045 0.000 0.289 132 L C 0.405 177.235 176.870 -0.067 0.000 1.032 132 L CA -0.357 54.475 54.840 -0.013 0.000 0.810 132 L CB 1.579 43.669 42.059 0.052 0.000 1.205 132 L HN 0.776 nan 8.230 nan 0.000 0.422 133 T N 0.466 114.964 114.554 -0.094 0.000 2.929 133 T HA 0.256 4.579 4.350 -0.045 0.000 0.284 133 T C 0.744 175.427 174.700 -0.029 0.000 1.014 133 T CA -0.426 61.635 62.100 -0.065 0.000 1.051 133 T CB 0.667 69.447 68.868 -0.148 0.000 1.028 133 T HN 0.511 nan 8.240 nan 0.000 0.485 134 H N 3.326 122.509 119.070 0.189 0.000 2.555 134 H HA 0.065 4.594 4.556 -0.046 0.000 0.283 134 H C -0.199 175.316 175.328 0.312 0.000 1.037 134 H CA 0.143 56.339 56.048 0.246 0.000 1.169 134 H CB -0.332 29.566 29.762 0.226 0.000 1.375 134 H HN 0.802 nan 8.280 nan 0.000 0.582 135 Y N -0.231 120.204 120.300 0.225 0.000 3.477 135 Y HA -0.228 4.297 4.550 -0.041 0.000 0.216 135 Y C -0.173 175.809 175.900 0.135 0.000 1.296 135 Y CA 0.319 58.534 58.100 0.192 0.000 1.535 135 Y CB -1.380 37.146 38.460 0.109 0.000 1.482 135 Y HN 0.406 nan 8.280 nan 0.000 0.597 136 A N -0.149 122.854 122.820 0.306 0.000 2.572 136 A HA 0.992 5.285 4.320 -0.045 0.000 0.295 136 A C -0.857 176.882 177.584 0.258 0.000 1.072 136 A CA -0.167 52.056 52.037 0.309 0.000 0.691 136 A CB 1.223 20.453 19.000 0.384 0.000 1.291 136 A HN 1.174 nan 8.150 nan 0.000 0.404 137 A N 0.415 123.380 122.820 0.243 0.000 2.387 137 A HA 0.841 5.134 4.320 -0.045 0.000 0.303 137 A C -0.567 177.137 177.584 0.200 0.000 1.145 137 A CA -0.585 51.553 52.037 0.168 0.000 0.801 137 A CB 1.449 20.509 19.000 0.099 0.000 1.342 137 A HN 0.884 nan 8.150 nan 0.000 0.440 138 Q N 0.945 120.790 119.800 0.074 0.000 2.331 138 Q HA 0.463 4.776 4.340 -0.045 0.000 0.267 138 Q C -2.673 173.301 176.000 -0.044 0.000 1.006 138 Q CA -2.227 53.563 55.803 -0.022 0.000 0.818 138 Q CB 2.229 30.702 28.738 -0.442 0.000 1.276 138 Q HN 0.524 nan 8.270 nan 0.000 0.450 139 P HA 0.323 nan 4.420 nan 0.000 0.274 139 P C -0.559 176.784 177.300 0.072 0.000 1.231 139 P CA 0.110 63.260 63.100 0.083 0.000 0.790 139 P CB 1.201 32.928 31.700 0.045 0.000 0.951 140 G N -0.635 108.159 108.800 -0.010 0.000 2.523 140 G HA2 0.478 4.410 3.960 -0.045 0.000 0.291 140 G HA3 0.478 4.410 3.960 -0.045 0.000 0.291 140 G C -0.244 174.311 174.900 -0.574 0.000 1.450 140 G CA -0.253 44.758 45.100 -0.148 0.000 0.790 140 G HN 0.471 nan 8.290 nan 0.000 0.496 141 G N -1.381 107.114 108.800 -0.508 0.000 3.453 141 G HA2 0.356 4.289 3.960 -0.045 0.000 0.263 141 G HA3 0.356 4.289 3.960 -0.045 0.000 0.263 141 G C -0.200 174.253 174.900 -0.744 0.000 1.060 141 G CA 0.083 44.777 45.100 -0.677 0.000 0.793 141 G HN 0.366 nan 8.290 nan 0.000 0.532 142 Y N 0.391 120.585 120.300 -0.176 0.000 2.774 142 Y HA 0.351 4.873 4.550 -0.046 0.000 0.305 142 Y C 1.076 177.079 175.900 0.170 0.000 1.067 142 Y CA -1.407 56.700 58.100 0.011 0.000 1.304 142 Y CB 0.060 38.567 38.460 0.078 0.000 1.209 142 Y HN 0.134 nan 8.280 nan 0.000 0.543 143 Y N -0.863 119.532 120.300 0.159 0.000 2.263 143 Y HA -0.098 4.423 4.550 -0.047 0.000 0.292 143 Y C 1.262 177.220 175.900 0.096 0.000 1.130 143 Y CA -0.187 58.009 58.100 0.160 0.000 1.179 143 Y CB -0.622 37.944 38.460 0.177 0.000 0.998 143 Y HN 0.168 nan 8.280 nan 0.000 0.532 144 N N 0.632 119.468 118.700 0.227 0.000 2.374 144 N HA 0.184 4.896 4.740 -0.045 0.000 0.269 144 N C 1.021 176.584 175.510 0.088 0.000 1.310 144 N CA 1.498 54.623 53.050 0.125 0.000 0.877 144 N CB 0.151 38.692 38.487 0.090 0.000 1.096 144 N HN 0.557 nan 8.380 nan 0.000 0.484 145 G N 1.683 110.493 108.800 0.017 0.000 2.179 145 G HA2 -0.287 3.645 3.960 -0.045 0.000 0.220 145 G HA3 -0.287 3.645 3.960 -0.045 0.000 0.220 145 G C 0.881 175.643 174.900 -0.230 0.000 0.990 145 G CA 0.562 45.636 45.100 -0.043 0.000 0.646 145 G HN 0.730 nan 8.290 nan 0.000 0.517 146 T N -1.815 112.586 114.554 -0.256 0.000 3.067 146 T HA 0.193 4.516 4.350 -0.045 0.000 0.261 146 T C 1.982 176.486 174.700 -0.326 0.000 1.110 146 T CA 1.138 62.901 62.100 -0.562 0.000 1.113 146 T CB -0.072 68.725 68.868 -0.118 0.000 0.917 146 T HN 0.376 nan 8.240 nan 0.000 0.499 147 R N 1.162 121.508 120.500 -0.257 0.000 2.148 147 R HA 0.155 4.467 4.340 -0.045 0.000 0.223 147 R C 1.588 177.777 176.300 -0.186 0.000 1.088 147 R CA 0.575 56.426 56.100 -0.414 0.000 0.985 147 R CB -0.466 29.598 30.300 -0.393 0.000 0.880 147 R HN 0.531 nan 8.270 nan 0.000 0.451 148 G N -0.025 108.721 108.800 -0.089 0.000 2.634 148 G HA2 -0.028 3.904 3.960 -0.045 0.000 0.255 148 G HA3 -0.028 3.904 3.960 -0.045 0.000 0.255 148 G C -0.119 174.883 174.900 0.170 0.000 1.205 148 G CA -0.408 44.703 45.100 0.019 0.000 0.884 148 G HN 0.022 nan 8.290 nan 0.000 0.549 149 D N -0.749 119.722 120.400 0.118 0.000 2.394 149 D HA 0.066 4.679 4.640 -0.045 0.000 0.226 149 D C 0.917 177.277 176.300 0.099 0.000 0.990 149 D CA 0.509 54.599 54.000 0.149 0.000 0.902 149 D CB 0.474 41.327 40.800 0.089 0.000 1.038 149 D HN 0.263 nan 8.370 nan 0.000 0.499 150 R N 1.270 121.718 120.500 -0.085 0.000 2.393 150 R HA 0.482 4.795 4.340 -0.045 0.000 0.310 150 R C -0.580 175.689 176.300 -0.052 0.000 0.968 150 R CA -0.489 55.415 56.100 -0.326 0.000 0.867 150 R CB 1.281 31.038 30.300 -0.904 0.000 1.124 150 R HN 0.111 nan 8.270 nan 0.000 0.450 151 N N -0.202 118.576 118.700 0.131 0.000 3.185 151 N HA 0.081 4.794 4.740 -0.045 0.000 0.238 151 N C -0.692 174.975 175.510 0.261 0.000 1.451 151 N CA -1.037 52.119 53.050 0.176 0.000 0.888 151 N CB 0.826 39.432 38.487 0.198 0.000 1.413 151 N HN 0.203 nan 8.380 nan 0.000 0.511 152 K N -0.282 120.230 120.400 0.187 0.000 2.504 152 K HA 0.236 4.529 4.320 -0.045 0.000 0.195 152 K C 0.632 177.335 176.600 0.172 0.000 1.036 152 K CA 0.716 57.101 56.287 0.163 0.000 0.984 152 K CB -0.292 32.270 32.500 0.102 0.000 0.788 152 K HN 0.438 nan 8.250 nan 0.000 0.488 153 L N -0.300 121.051 121.223 0.214 0.000 2.463 153 L HA 0.116 4.428 4.340 -0.045 0.000 0.219 153 L C 0.827 177.997 176.870 0.499 0.000 1.088 153 L CA -0.328 54.675 54.840 0.272 0.000 0.849 153 L CB 0.175 42.343 42.059 0.181 0.000 1.012 153 L HN -0.041 nan 8.230 nan 0.000 0.468 154 R N 0.312 121.027 120.500 0.358 0.000 2.585 154 R HA 0.085 4.398 4.340 -0.045 0.000 0.275 154 R C -1.067 175.406 176.300 0.288 0.000 1.018 154 R CA 0.633 56.902 56.100 0.281 0.000 1.072 154 R CB 0.035 30.451 30.300 0.194 0.000 0.953 154 R HN 0.053 nan 8.270 nan 0.000 0.419 155 H N 1.847 120.982 119.070 0.108 0.000 2.894 155 H HA 0.292 4.821 4.556 -0.044 0.000 0.367 155 H C -1.262 174.038 175.328 -0.047 0.000 1.144 155 H CA -0.845 55.248 56.048 0.076 0.000 1.180 155 H CB 1.335 31.203 29.762 0.177 0.000 1.758 155 H HN 0.384 nan 8.280 nan 0.000 0.541 156 L N 4.221 125.489 121.223 0.076 0.000 2.433 156 L HA 0.279 4.591 4.340 -0.045 0.000 0.275 156 L C -0.670 176.186 176.870 -0.023 0.000 1.128 156 L CA 0.054 54.928 54.840 0.056 0.000 0.875 156 L CB -0.861 41.264 42.059 0.109 0.000 1.171 156 L HN 0.580 nan 8.230 nan 0.000 0.463 157 I N 2.257 122.726 120.570 -0.168 0.000 3.023 157 I HA 0.958 5.101 4.170 -0.045 0.000 0.312 157 I C -0.299 175.669 176.117 -0.248 0.000 1.056 157 I CA -0.394 60.680 61.300 -0.375 0.000 1.033 157 I CB 2.217 39.761 38.000 -0.760 0.000 1.233 157 I HN 0.607 nan 8.210 nan 0.000 0.462 158 S N 1.958 117.426 115.700 -0.386 0.000 2.550 158 S HA 0.897 5.339 4.470 -0.045 0.000 0.270 158 S C -0.743 173.573 174.600 -0.472 0.000 1.145 158 S CA -0.340 57.520 58.200 -0.566 0.000 0.852 158 S CB 1.390 64.079 63.200 -0.853 0.000 1.119 158 S HN 1.593 nan 8.310 nan 0.000 0.465 159 V N -1.043 118.597 119.914 -0.458 0.000 3.074 159 V HA 0.682 4.775 4.120 -0.045 0.000 0.314 159 V C -0.112 175.809 176.094 -0.289 0.000 1.117 159 V CA -1.366 60.752 62.300 -0.304 0.000 1.014 159 V CB 1.449 33.150 31.823 -0.204 0.000 1.057 159 V HN 1.201 nan 8.190 nan 0.000 0.438 160 K N 1.552 121.832 120.400 -0.200 0.000 2.484 160 K HA 0.157 4.450 4.320 -0.045 0.000 0.280 160 K C -0.291 176.252 176.600 -0.096 0.000 1.013 160 K CA -0.408 55.795 56.287 -0.140 0.000 1.029 160 K CB 0.433 32.880 32.500 -0.089 0.000 0.902 160 K HN 0.747 nan 8.250 nan 0.000 0.481 161 L N 5.219 126.395 121.223 -0.078 0.000 2.584 161 L HA 0.075 4.388 4.340 -0.045 0.000 0.272 161 L C 1.007 177.859 176.870 -0.030 0.000 1.195 161 L CA 2.159 56.969 54.840 -0.050 0.000 0.920 161 L CB 0.299 42.324 42.059 -0.057 0.000 1.173 161 L HN 0.996 nan 8.230 nan 0.000 0.489 162 G N 3.172 111.959 108.800 -0.023 0.000 2.541 162 G HA2 -0.178 3.755 3.960 -0.045 0.000 0.201 162 G HA3 -0.178 3.755 3.960 -0.045 0.000 0.201 162 G C 0.071 174.968 174.900 -0.007 0.000 1.026 162 G CA -0.307 44.786 45.100 -0.011 0.000 0.687 162 G HN 0.530 nan 8.290 nan 0.000 0.492 163 K N 1.798 122.186 120.400 -0.020 0.000 2.249 163 K HA 0.438 4.731 4.320 -0.045 0.000 0.280 163 K C 0.681 177.273 176.600 -0.012 0.000 1.033 163 K CA -0.617 55.650 56.287 -0.034 0.000 0.946 163 K CB 1.318 33.779 32.500 -0.064 0.000 1.005 163 K HN 0.273 nan 8.250 nan 0.000 0.469 164 I N 5.364 125.923 120.570 -0.018 0.000 2.662 164 I HA -0.026 4.117 4.170 -0.045 0.000 0.285 164 I C -1.717 174.367 176.117 -0.056 0.000 1.161 164 I CA -2.189 59.109 61.300 -0.003 0.000 1.415 164 I CB -0.328 37.665 38.000 -0.013 0.000 1.385 164 I HN 0.191 nan 8.210 nan 0.000 0.552 165 P HA 0.088 nan 4.420 nan 0.000 0.256 165 P C -0.030 177.193 177.300 -0.127 0.000 1.688 165 P CA -0.129 62.891 63.100 -0.135 0.000 1.162 165 P CB -0.364 31.218 31.700 -0.196 0.000 1.870 166 T N -1.814 112.676 114.554 -0.108 0.000 2.923 166 T HA 0.245 4.567 4.350 -0.045 0.000 0.281 166 T C 1.492 176.157 174.700 -0.058 0.000 0.995 166 T CA -0.737 61.311 62.100 -0.086 0.000 0.985 166 T CB 0.475 69.292 68.868 -0.085 0.000 1.114 166 T HN -0.079 nan 8.240 nan 0.000 0.548 167 V N 1.085 120.985 119.914 -0.024 0.000 2.278 167 V HA -0.210 3.882 4.120 -0.045 0.000 0.251 167 V C 2.713 178.810 176.094 0.005 0.000 1.062 167 V CA 2.312 64.622 62.300 0.017 0.000 1.038 167 V CB -0.971 30.855 31.823 0.005 0.000 0.646 167 V HN 0.935 nan 8.190 nan 0.000 0.447 168 E N -0.541 119.639 120.200 -0.033 0.000 2.122 168 E HA -0.106 4.217 4.350 -0.045 0.000 0.190 168 E C 2.034 178.601 176.600 -0.055 0.000 0.977 168 E CA 0.726 57.099 56.400 -0.045 0.000 0.820 168 E CB -0.148 29.520 29.700 -0.054 0.000 0.770 168 E HN 0.525 nan 8.360 nan 0.000 0.462 169 N N 0.485 119.142 118.700 -0.072 0.000 2.331 169 N HA -0.015 4.698 4.740 -0.045 0.000 0.180 169 N C 0.304 175.746 175.510 -0.114 0.000 1.019 169 N CA 0.420 53.415 53.050 -0.092 0.000 0.881 169 N CB 0.148 38.574 38.487 -0.102 0.000 0.972 169 N HN -0.100 nan 8.380 nan 0.000 0.435 170 S N 0.213 115.847 115.700 -0.110 0.000 2.603 170 S HA 0.359 4.801 4.470 -0.045 0.000 0.268 170 S C 0.150 174.678 174.600 -0.121 0.000 1.317 170 S CA -0.498 57.594 58.200 -0.180 0.000 1.012 170 S CB 1.455 64.501 63.200 -0.257 0.000 0.926 170 S HN 0.159 nan 8.310 nan 0.000 0.539 171 I N 1.300 121.719 120.570 -0.252 0.000 2.509 171 I HA 0.480 4.623 4.170 -0.045 0.000 0.293 171 I C -1.581 174.312 176.117 -0.374 0.000 1.020 171 I CA -0.949 60.215 61.300 -0.228 0.000 1.088 171 I CB 0.932 38.720 38.000 -0.353 0.000 1.267 171 I HN 0.500 nan 8.210 nan 0.000 0.430 172 F N 6.702 126.417 119.950 -0.392 0.000 2.371 172 F HA 0.330 4.823 4.527 -0.057 0.000 0.363 172 F C 1.315 176.951 175.800 -0.272 0.000 1.122 172 F CA -0.329 57.501 58.000 -0.284 0.000 1.129 172 F CB 0.635 39.511 39.000 -0.207 0.000 1.173 172 F HN 0.561 nan 8.300 nan 0.000 0.489 173 H N 3.798 122.868 119.070 -0.000 0.000 2.329 173 H HA 0.151 4.681 4.556 -0.042 0.000 0.306 173 H C 0.473 175.874 175.328 0.122 0.000 1.062 173 H CA 1.386 57.385 56.048 -0.083 0.000 1.364 173 H CB 0.412 29.988 29.762 -0.310 0.000 1.409 173 H HN 0.573 nan 8.280 nan 0.000 0.519 174 M N -1.764 118.019 119.600 0.305 0.000 2.755 174 M HA 0.538 4.990 4.480 -0.045 0.000 0.276 174 M C -1.657 174.607 176.300 -0.060 0.000 1.129 174 M CA -0.866 54.578 55.300 0.240 0.000 0.832 174 M CB 2.017 34.794 32.600 0.294 0.000 1.700 174 M HN -0.069 nan 8.290 nan 0.000 0.518 175 A N 1.898 124.488 122.820 -0.383 0.000 2.524 175 A HA 0.686 4.978 4.320 -0.045 0.000 0.250 175 A C 0.123 177.498 177.584 -0.349 0.000 1.078 175 A CA 0.564 52.172 52.037 -0.715 0.000 0.761 175 A CB -0.667 18.053 19.000 -0.466 0.000 1.012 175 A HN 1.957 nan 8.150 nan 0.000 0.500 176 A N 2.978 125.624 122.820 -0.290 0.000 2.565 176 A HA 0.552 4.844 4.320 -0.045 0.000 0.298 176 A C -0.247 177.270 177.584 -0.112 0.000 1.062 176 A CA -0.258 51.615 52.037 -0.274 0.000 0.723 176 A CB 0.387 19.295 19.000 -0.153 0.000 1.282 176 A HN 1.551 nan 8.150 nan 0.000 0.400 177 W N 1.428 122.729 121.300 0.001 0.000 2.846 177 W HA 0.570 5.202 4.660 -0.045 0.000 0.391 177 W C -0.059 176.481 176.519 0.036 0.000 1.011 177 W CA 0.189 57.542 57.345 0.013 0.000 1.832 177 W CB 0.238 29.711 29.460 0.022 0.000 1.151 177 W HN 0.849 nan 8.180 nan 0.000 0.582 178 S N 0.515 116.295 115.700 0.134 0.000 2.562 178 S HA 0.688 5.130 4.470 -0.045 0.000 0.274 178 S C -0.583 174.021 174.600 0.006 0.000 1.160 178 S CA -0.055 58.235 58.200 0.150 0.000 0.933 178 S CB 1.288 64.616 63.200 0.214 0.000 1.100 178 S HN 0.308 nan 8.310 nan 0.000 0.468 179 G N 1.243 110.073 108.800 0.051 0.000 2.725 179 G HA2 0.828 4.761 3.960 -0.045 0.000 0.288 179 G HA3 0.828 4.761 3.960 -0.045 0.000 0.288 179 G C -1.085 173.742 174.900 -0.122 0.000 1.399 179 G CA -0.431 44.689 45.100 0.033 0.000 0.859 179 G HN 1.039 nan 8.290 nan 0.000 0.479 180 S N -2.062 113.560 115.700 -0.130 0.000 2.627 180 S HA 0.869 5.312 4.470 -0.045 0.000 0.268 180 S C -1.354 173.162 174.600 -0.139 0.000 1.130 180 S CA 0.492 58.456 58.200 -0.393 0.000 0.819 180 S CB 1.201 64.210 63.200 -0.320 0.000 1.100 180 S HN 2.480 nan 8.310 nan 0.000 0.465 181 A N 0.388 123.115 122.820 -0.155 0.000 2.569 181 A HA 0.743 5.035 4.320 -0.045 0.000 0.292 181 A C -0.973 176.658 177.584 0.079 0.000 1.032 181 A CA -0.113 51.862 52.037 -0.104 0.000 0.669 181 A CB 0.161 18.811 19.000 -0.584 0.000 1.290 181 A HN 2.308 nan 8.150 nan 0.000 0.422 182 c N -0.524 118.169 118.600 0.155 0.000 3.303 182 c HA 0.829 5.372 4.570 -0.045 0.000 0.340 182 c C -0.835 173.245 174.090 -0.017 0.000 1.274 182 c CA -0.785 55.642 56.329 0.164 0.000 1.234 182 c CB 0.542 43.103 42.510 0.086 0.000 1.532 182 c HN 1.415 nan 8.230 nan 0.000 0.483 183 H N 0.561 119.433 119.070 -0.331 0.000 2.469 183 H HA 0.595 5.123 4.556 -0.045 0.000 0.342 183 H C 0.256 175.419 175.328 -0.275 0.000 1.115 183 H CA 0.240 55.914 56.048 -0.624 0.000 1.204 183 H CB 1.476 30.553 29.762 -1.140 0.000 1.492 183 H HN 0.841 nan 8.280 nan 0.000 0.499 184 D N 2.188 122.315 120.400 -0.454 0.000 2.402 184 D HA 0.181 4.794 4.640 -0.045 0.000 0.216 184 D C 1.443 177.774 176.300 0.052 0.000 1.128 184 D CA 0.434 54.368 54.000 -0.109 0.000 0.833 184 D CB 0.446 41.234 40.800 -0.021 0.000 0.971 184 D HN 0.833 nan 8.370 nan 0.000 0.503 185 G N 0.539 109.365 108.800 0.044 0.000 2.254 185 G HA2 -0.320 3.612 3.960 -0.045 0.000 0.225 185 G HA3 -0.320 3.612 3.960 -0.045 0.000 0.225 185 G C 1.133 176.067 174.900 0.058 0.000 1.003 185 G CA 0.328 45.505 45.100 0.129 0.000 0.622 185 G HN 0.415 nan 8.290 nan 0.000 0.507 186 K N -0.546 119.791 120.400 -0.105 0.000 2.443 186 K HA 0.404 4.696 4.320 -0.045 0.000 0.200 186 K C 0.478 176.941 176.600 -0.228 0.000 1.278 186 K CA 0.659 56.869 56.287 -0.128 0.000 0.925 186 K CB 1.019 33.403 32.500 -0.193 0.000 1.225 186 K HN 0.259 nan 8.250 nan 0.000 0.514 187 E N -0.585 119.260 120.200 -0.591 0.000 2.433 187 E HA 0.238 4.561 4.350 -0.045 0.000 0.278 187 E C -1.911 174.100 176.600 -0.982 0.000 0.976 187 E CA -0.738 55.261 56.400 -0.668 0.000 0.793 187 E CB 0.756 30.005 29.700 -0.751 0.000 1.311 187 E HN -0.015 nan 8.360 nan 0.000 0.460 188 W N 1.190 122.178 121.300 -0.520 0.000 2.287 188 W HA 0.443 5.081 4.660 -0.038 0.000 0.313 188 W C -0.070 176.009 176.519 -0.733 0.000 1.267 188 W CA -0.154 56.874 57.345 -0.528 0.000 1.201 188 W CB 1.631 30.762 29.460 -0.548 0.000 1.196 188 W HN 0.167 nan 8.180 nan 0.000 0.536 189 T N 3.843 118.222 114.554 -0.292 0.000 2.771 189 T HA 0.342 4.665 4.350 -0.045 0.000 0.281 189 T C -1.193 173.319 174.700 -0.313 0.000 0.982 189 T CA -0.459 61.539 62.100 -0.170 0.000 0.978 189 T CB 0.239 69.122 68.868 0.025 0.000 0.930 189 T HN 0.025 nan 8.240 nan 0.000 0.447 190 Y N 2.397 122.725 120.300 0.047 0.000 2.352 190 Y HA 0.657 5.180 4.550 -0.045 0.000 0.339 190 Y C 0.091 175.968 175.900 -0.038 0.000 0.992 190 Y CA -1.329 56.733 58.100 -0.063 0.000 1.100 190 Y CB 0.933 39.310 38.460 -0.138 0.000 1.192 190 Y HN 0.480 nan 8.280 nan 0.000 0.458 191 I N 2.130 122.748 120.570 0.080 0.000 2.465 191 I HA 0.754 4.896 4.170 -0.045 0.000 0.291 191 I C -0.028 176.089 176.117 -0.001 0.000 1.014 191 I CA -0.427 60.885 61.300 0.019 0.000 1.093 191 I CB 2.250 40.224 38.000 -0.045 0.000 1.267 191 I HN 0.784 nan 8.210 nan 0.000 0.431 192 G N 5.212 113.994 108.800 -0.029 0.000 2.711 192 G HA2 0.566 4.498 3.960 -0.045 0.000 0.288 192 G HA3 0.566 4.498 3.960 -0.045 0.000 0.288 192 G C -1.551 173.225 174.900 -0.206 0.000 1.451 192 G CA -0.376 44.670 45.100 -0.090 0.000 1.186 192 G HN 0.303 nan 8.290 nan 0.000 0.560 193 V N 3.488 123.190 119.914 -0.354 0.000 2.394 193 V HA 0.618 4.711 4.120 -0.045 0.000 0.282 193 V C -0.333 175.059 176.094 -1.171 0.000 1.031 193 V CA -0.522 61.412 62.300 -0.610 0.000 0.881 193 V CB 1.202 32.677 31.823 -0.579 0.000 0.982 193 V HN 0.947 nan 8.190 nan 0.000 0.451 194 D N 2.847 122.676 120.400 -0.952 0.000 2.781 194 D HA 0.805 5.418 4.640 -0.045 0.000 0.295 194 D C 0.050 176.179 176.300 -0.284 0.000 1.143 194 D CA 0.026 53.422 54.000 -1.006 0.000 1.076 194 D CB 1.811 42.311 40.800 -0.500 0.000 1.444 194 D HN 1.111 nan 8.370 nan 0.000 0.567 195 G N -0.754 108.143 108.800 0.161 0.000 2.462 195 G HA2 0.131 4.064 3.960 -0.045 0.000 0.685 195 G HA3 0.131 4.064 3.960 -0.045 0.000 0.685 195 G C -2.976 172.155 174.900 0.386 0.000 1.295 195 G CA -0.490 44.749 45.100 0.232 0.000 0.941 195 G HN 0.671 nan 8.290 nan 0.000 0.554 196 P HA 0.308 nan 4.420 nan 0.000 0.276 196 P C 0.813 178.199 177.300 0.145 0.000 1.244 196 P CA -0.132 63.060 63.100 0.153 0.000 0.801 196 P CB 1.174 32.930 31.700 0.093 0.000 1.006 197 E N 1.271 121.499 120.200 0.046 0.000 2.086 197 E HA -0.264 4.059 4.350 -0.045 0.000 0.200 197 E C 1.432 178.054 176.600 0.037 0.000 1.012 197 E CA 2.238 58.638 56.400 -0.001 0.000 0.812 197 E CB -0.342 29.330 29.700 -0.047 0.000 0.743 197 E HN 0.672 nan 8.360 nan 0.000 0.453 198 N N -0.668 118.054 118.700 0.036 0.000 2.398 198 N HA -0.071 4.642 4.740 -0.045 0.000 0.188 198 N C 0.593 176.131 175.510 0.047 0.000 1.122 198 N CA 0.267 53.335 53.050 0.031 0.000 0.866 198 N CB 0.360 38.859 38.487 0.021 0.000 0.970 198 N HN -0.093 nan 8.380 nan 0.000 0.462 199 N N 0.229 118.974 118.700 0.075 0.000 2.605 199 N HA 0.242 4.955 4.740 -0.045 0.000 0.265 199 N C -1.153 174.423 175.510 0.111 0.000 1.625 199 N CA -0.267 52.835 53.050 0.085 0.000 0.862 199 N CB 0.727 39.261 38.487 0.078 0.000 1.415 199 N HN 0.367 nan 8.380 nan 0.000 0.513 200 A N 0.300 123.206 122.820 0.144 0.000 2.409 200 A HA 0.514 4.807 4.320 -0.045 0.000 0.246 200 A C -0.325 177.280 177.584 0.036 0.000 1.099 200 A CA 0.043 52.182 52.037 0.170 0.000 0.789 200 A CB 0.330 19.544 19.000 0.358 0.000 1.053 200 A HN 0.429 nan 8.150 nan 0.000 0.503 201 L N 0.208 121.391 121.223 -0.067 0.000 2.438 201 L HA 0.576 4.888 4.340 -0.045 0.000 0.270 201 L C -0.848 175.917 176.870 -0.175 0.000 0.972 201 L CA -0.328 54.425 54.840 -0.145 0.000 0.831 201 L CB 1.734 43.694 42.059 -0.166 0.000 1.273 201 L HN 0.728 nan 8.230 nan 0.000 0.405 202 L N 4.928 126.084 121.223 -0.111 0.000 2.305 202 L HA 0.496 4.809 4.340 -0.045 0.000 0.281 202 L C -0.748 176.084 176.870 -0.063 0.000 1.085 202 L CA -0.082 54.703 54.840 -0.090 0.000 0.813 202 L CB 0.418 42.468 42.059 -0.015 0.000 1.157 202 L HN 0.641 nan 8.230 nan 0.000 0.436 203 K N 6.315 126.683 120.400 -0.053 0.000 2.324 203 K HA 0.572 4.864 4.320 -0.045 0.000 0.253 203 K C -1.282 175.357 176.600 0.066 0.000 0.932 203 K CA -0.540 55.755 56.287 0.012 0.000 0.799 203 K CB 2.275 34.787 32.500 0.020 0.000 1.154 203 K HN 0.511 nan 8.250 nan 0.000 0.425 204 I N 2.273 122.904 120.570 0.101 0.000 2.404 204 I HA 0.339 4.482 4.170 -0.045 0.000 0.293 204 I C -0.446 175.770 176.117 0.166 0.000 0.992 204 I CA -0.781 60.584 61.300 0.109 0.000 1.149 204 I CB 1.727 39.762 38.000 0.058 0.000 1.315 204 I HN 0.374 nan 8.210 nan 0.000 0.446 205 K N 5.284 125.786 120.400 0.170 0.000 2.323 205 K HA 0.384 4.677 4.320 -0.045 0.000 0.259 205 K C -1.784 174.946 176.600 0.217 0.000 0.947 205 K CA -0.664 55.700 56.287 0.128 0.000 0.819 205 K CB 1.533 34.090 32.500 0.095 0.000 1.109 205 K HN 0.465 nan 8.250 nan 0.000 0.429 206 Y N 4.274 124.588 120.300 0.023 0.000 2.402 206 Y HA 0.311 4.836 4.550 -0.041 0.000 0.332 206 Y C 0.672 176.611 175.900 0.064 0.000 0.960 206 Y CA 0.679 58.786 58.100 0.012 0.000 1.228 206 Y CB 0.984 39.443 38.460 -0.003 0.000 1.120 206 Y HN 0.996 nan 8.280 nan 0.000 0.491 207 G N 4.704 113.408 108.800 -0.160 0.000 2.677 207 G HA2 -0.362 3.571 3.960 -0.045 0.000 0.321 207 G HA3 -0.362 3.571 3.960 -0.045 0.000 0.321 207 G C 0.960 175.972 174.900 0.185 0.000 1.181 207 G CA 0.920 46.049 45.100 0.048 0.000 0.965 207 G HN 0.512 nan 8.290 nan 0.000 0.548 208 E N 1.417 121.657 120.200 0.066 0.000 2.431 208 E HA 0.454 4.777 4.350 -0.045 0.000 0.200 208 E C 1.402 177.941 176.600 -0.101 0.000 0.995 208 E CA 0.747 57.149 56.400 0.004 0.000 0.915 208 E CB 0.350 30.067 29.700 0.029 0.000 0.930 208 E HN 0.920 nan 8.360 nan 0.000 0.496 209 A N 1.293 124.091 122.820 -0.036 0.000 2.320 209 A HA 0.350 4.643 4.320 -0.045 0.000 0.287 209 A C -0.868 176.669 177.584 -0.079 0.000 1.181 209 A CA -0.393 51.638 52.037 -0.010 0.000 0.831 209 A CB -0.233 18.823 19.000 0.094 0.000 1.102 209 A HN -0.020 nan 8.150 nan 0.000 0.513 210 Y N 2.229 122.606 120.300 0.129 0.000 2.537 210 Y HA 0.176 4.699 4.550 -0.046 0.000 0.339 210 Y C 1.828 177.785 175.900 0.094 0.000 1.066 210 Y CA 0.918 59.084 58.100 0.109 0.000 1.357 210 Y CB 0.570 39.077 38.460 0.079 0.000 1.175 210 Y HN 0.815 nan 8.280 nan 0.000 0.525 211 T N -2.363 112.305 114.554 0.191 0.000 3.026 211 T HA 0.205 4.527 4.350 -0.045 0.000 0.245 211 T C 0.024 174.779 174.700 0.091 0.000 1.004 211 T CA 0.238 62.412 62.100 0.123 0.000 1.069 211 T CB 0.502 69.423 68.868 0.087 0.000 1.005 211 T HN 0.435 nan 8.240 nan 0.000 0.472 212 D N 0.642 121.098 120.400 0.093 0.000 2.599 212 D HA 0.538 5.151 4.640 -0.045 0.000 0.252 212 D C -1.240 175.100 176.300 0.068 0.000 1.232 212 D CA -0.170 53.872 54.000 0.069 0.000 0.819 212 D CB 2.442 43.268 40.800 0.044 0.000 1.401 212 D HN 0.381 nan 8.370 nan 0.000 0.429 213 T N -1.726 112.861 114.554 0.056 0.000 2.901 213 T HA 0.682 5.005 4.350 -0.045 0.000 0.293 213 T C -1.337 173.404 174.700 0.068 0.000 1.084 213 T CA -0.684 61.422 62.100 0.010 0.000 1.008 213 T CB 1.615 70.425 68.868 -0.096 0.000 1.170 213 T HN 0.327 nan 8.240 nan 0.000 0.509 214 Y N 0.469 120.690 120.300 -0.133 0.000 2.477 214 Y HA 0.494 5.016 4.550 -0.046 0.000 0.347 214 Y C -0.185 175.613 175.900 -0.170 0.000 0.981 214 Y CA -0.853 57.207 58.100 -0.067 0.000 1.033 214 Y CB 1.695 40.156 38.460 0.002 0.000 1.245 214 Y HN 0.804 nan 8.280 nan 0.000 0.455 215 H N 1.878 120.777 119.070 -0.286 0.000 2.488 215 H HA 0.212 4.741 4.556 -0.045 0.000 0.347 215 H C -0.356 174.970 175.328 -0.004 0.000 1.174 215 H CA -0.432 55.541 56.048 -0.125 0.000 1.307 215 H CB 2.050 31.718 29.762 -0.157 0.000 1.517 215 H HN 0.559 nan 8.280 nan 0.000 0.554 216 S N 1.211 116.992 115.700 0.136 0.000 2.533 216 S HA -0.013 4.430 4.470 -0.045 0.000 0.282 216 S C 0.595 175.257 174.600 0.102 0.000 1.304 216 S CA -0.227 58.012 58.200 0.066 0.000 1.063 216 S CB -0.125 63.098 63.200 0.038 0.000 0.881 216 S HN 0.613 nan 8.310 nan 0.000 0.493 217 Y N 2.672 123.041 120.300 0.115 0.000 2.483 217 Y HA 0.641 5.164 4.550 -0.046 0.000 0.258 217 Y C 1.300 177.245 175.900 0.075 0.000 1.083 217 Y CA 0.162 58.319 58.100 0.096 0.000 1.283 217 Y CB -0.292 38.261 38.460 0.154 0.000 1.178 217 Y HN 0.581 nan 8.280 nan 0.000 0.515 218 A N 0.299 123.015 122.820 -0.174 0.000 2.469 218 A HA 0.255 4.547 4.320 -0.045 0.000 0.245 218 A C 0.388 177.939 177.584 -0.055 0.000 1.221 218 A CA 0.032 52.038 52.037 -0.053 0.000 0.946 218 A CB -0.733 18.212 19.000 -0.092 0.000 1.049 218 A HN 0.471 nan 8.150 nan 0.000 0.529 219 N N 0.248 118.910 118.700 -0.064 0.000 2.721 219 N HA -0.180 4.533 4.740 -0.045 0.000 0.249 219 N C -0.490 175.007 175.510 -0.022 0.000 1.072 219 N CA 1.073 54.110 53.050 -0.021 0.000 0.710 219 N CB -1.050 37.442 38.487 0.007 0.000 0.993 219 N HN 0.457 nan 8.380 nan 0.000 0.547 220 N N 0.850 119.522 118.700 -0.047 0.000 2.710 220 N HA 0.264 4.977 4.740 -0.045 0.000 0.244 220 N C -0.782 174.710 175.510 -0.030 0.000 1.321 220 N CA -0.446 52.585 53.050 -0.031 0.000 0.758 220 N CB 0.115 38.586 38.487 -0.027 0.000 1.284 220 N HN 0.273 nan 8.380 nan 0.000 0.530 221 I N 0.917 121.491 120.570 0.006 0.000 7.179 221 I HA -0.327 3.816 4.170 -0.045 0.000 0.126 221 I C -0.007 176.172 176.117 0.103 0.000 1.827 221 I CA -0.031 61.305 61.300 0.060 0.000 2.067 221 I CB -0.870 37.111 38.000 -0.033 0.000 3.592 221 I HN 0.352 nan 8.210 nan 0.000 0.178 222 L N 4.634 125.918 121.223 0.103 0.000 2.578 222 L HA 0.249 4.562 4.340 -0.045 0.000 0.279 222 L C 0.627 177.601 176.870 0.174 0.000 1.227 222 L CA 1.262 56.133 54.840 0.051 0.000 0.900 222 L CB 0.259 42.339 42.059 0.034 0.000 1.144 222 L HN 0.424 nan 8.230 nan 0.000 0.496 223 R N 2.185 122.744 120.500 0.099 0.000 2.739 223 R HA 0.668 4.981 4.340 -0.045 0.000 0.271 223 R C -0.897 175.424 176.300 0.035 0.000 1.010 223 R CA -0.436 55.744 56.100 0.133 0.000 0.897 223 R CB 2.070 32.442 30.300 0.120 0.000 1.236 223 R HN 0.775 nan 8.270 nan 0.000 0.466 224 T N -1.146 113.421 114.554 0.021 0.000 2.626 224 T HA 0.173 4.495 4.350 -0.045 0.000 0.279 224 T C 0.377 175.042 174.700 -0.058 0.000 0.983 224 T CA -0.400 61.666 62.100 -0.056 0.000 1.059 224 T CB 1.536 70.347 68.868 -0.096 0.000 1.396 224 T HN 0.566 nan 8.240 nan 0.000 0.519 225 Q N 0.152 119.877 119.800 -0.124 0.000 2.135 225 Q HA -0.088 4.224 4.340 -0.045 0.000 0.204 225 Q C -0.062 175.866 176.000 -0.120 0.000 0.981 225 Q CA 1.534 57.258 55.803 -0.132 0.000 0.856 225 Q CB -0.015 28.616 28.738 -0.178 0.000 0.902 225 Q HN 0.617 nan 8.270 nan 0.000 0.425 226 E N -0.236 119.857 120.200 -0.179 0.000 2.722 226 E HA -0.180 4.143 4.350 -0.045 0.000 0.265 226 E C -0.454 175.908 176.600 -0.396 0.000 1.081 226 E CA 1.165 57.476 56.400 -0.148 0.000 0.781 226 E CB -2.214 27.598 29.700 0.186 0.000 1.372 226 E HN 0.470 nan 8.360 nan 0.000 0.423 227 S N -2.537 112.710 115.700 -0.755 0.000 2.672 227 S HA 0.763 5.206 4.470 -0.045 0.000 0.271 227 S C -0.331 173.816 174.600 -0.755 0.000 1.171 227 S CA -0.617 57.142 58.200 -0.736 0.000 0.817 227 S CB 1.846 65.005 63.200 -0.068 0.000 1.150 227 S HN 0.639 nan 8.310 nan 0.000 0.478 228 A N 0.585 123.260 122.820 -0.241 0.000 2.477 228 A HA 0.518 4.810 4.320 -0.045 0.000 0.246 228 A C 0.975 178.546 177.584 -0.020 0.000 1.078 228 A CA -0.144 51.886 52.037 -0.012 0.000 0.770 228 A CB -1.349 17.818 19.000 0.279 0.000 1.011 228 A HN 1.609 nan 8.150 nan 0.000 0.494 229 c N 1.616 120.204 118.600 -0.021 0.000 2.641 229 c HA 0.613 5.156 4.570 -0.045 0.000 0.318 229 c C 0.238 174.377 174.090 0.081 0.000 1.490 229 c CA -1.271 55.065 56.329 0.012 0.000 2.260 229 c CB 0.034 42.534 42.510 -0.017 0.000 2.103 229 c HN 0.789 nan 8.230 nan 0.000 0.641 230 N N -0.398 118.359 118.700 0.095 0.000 2.500 230 N HA 0.379 5.092 4.740 -0.045 0.000 0.291 230 N C -1.647 174.047 175.510 0.307 0.000 1.092 230 N CA -0.126 53.030 53.050 0.177 0.000 0.890 230 N CB 1.741 40.153 38.487 -0.124 0.000 1.466 230 N HN 0.741 nan 8.380 nan 0.000 0.507 231 c N 2.573 121.374 118.600 0.335 0.000 2.355 231 c HA 0.681 5.224 4.570 -0.045 0.000 0.332 231 c C 0.519 174.688 174.090 0.131 0.000 1.255 231 c CA -0.724 55.705 56.329 0.167 0.000 1.792 231 c CB 0.067 42.575 42.510 -0.003 0.000 2.300 231 c HN 0.683 nan 8.230 nan 0.000 0.515 232 I N 1.759 122.330 120.570 0.003 0.000 2.586 232 I HA 0.537 4.679 4.170 -0.045 0.000 0.288 232 I C 0.705 176.591 176.117 -0.385 0.000 1.147 232 I CA 0.450 61.610 61.300 -0.234 0.000 1.047 232 I CB 1.289 39.272 38.000 -0.028 0.000 1.244 232 I HN 0.940 nan 8.210 nan 0.000 0.429 233 G N 4.633 112.945 108.800 -0.814 0.000 2.258 233 G HA2 -0.126 3.807 3.960 -0.045 0.000 0.274 233 G HA3 -0.126 3.807 3.960 -0.045 0.000 0.274 233 G C 1.049 175.340 174.900 -1.016 0.000 1.021 233 G CA 0.721 45.412 45.100 -0.681 0.000 0.798 233 G HN 2.034 nan 8.290 nan 0.000 0.507 234 G N -1.442 106.685 108.800 -1.122 0.000 2.258 234 G HA2 -0.273 3.660 3.960 -0.045 0.000 0.233 234 G HA3 -0.273 3.660 3.960 -0.045 0.000 0.233 234 G C 0.176 174.572 174.900 -0.839 0.000 1.006 234 G CA 0.358 44.463 45.100 -1.659 0.000 0.620 234 G HN 1.076 nan 8.290 nan 0.000 0.511 235 N N 0.756 119.111 118.700 -0.575 0.000 2.419 235 N HA 0.494 5.206 4.740 -0.045 0.000 0.264 235 N C -0.337 174.931 175.510 -0.403 0.000 1.031 235 N CA 0.218 52.977 53.050 -0.485 0.000 0.951 235 N CB 1.241 39.465 38.487 -0.438 0.000 1.101 235 N HN 0.300 nan 8.380 nan 0.000 0.488 236 c N 3.098 121.446 118.600 -0.419 0.000 2.281 236 c HA 0.423 4.966 4.570 -0.045 0.000 0.325 236 c C -0.148 173.749 174.090 -0.322 0.000 1.282 236 c CA -0.894 55.291 56.329 -0.240 0.000 1.640 236 c CB -1.292 41.131 42.510 -0.145 0.000 2.288 236 c HN 0.555 nan 8.230 nan 0.000 0.507 237 Y N 2.677 122.958 120.300 -0.032 0.000 2.323 237 Y HA 0.678 5.200 4.550 -0.046 0.000 0.331 237 Y C 0.033 175.954 175.900 0.035 0.000 1.092 237 Y CA -0.662 57.438 58.100 -0.001 0.000 1.150 237 Y CB 0.984 39.425 38.460 -0.031 0.000 1.200 237 Y HN 0.548 nan 8.280 nan 0.000 0.472 238 L N 4.704 126.043 121.223 0.193 0.000 2.436 238 L HA 0.499 4.812 4.340 -0.045 0.000 0.268 238 L C -1.109 175.649 176.870 -0.187 0.000 0.974 238 L CA -0.843 54.005 54.840 0.013 0.000 0.826 238 L CB 1.821 43.825 42.059 -0.091 0.000 1.291 238 L HN 0.702 nan 8.230 nan 0.000 0.406 239 M N 6.531 125.869 119.600 -0.437 0.000 2.146 239 M HA 0.470 4.923 4.480 -0.045 0.000 0.357 239 M C -0.999 175.020 176.300 -0.469 0.000 1.261 239 M CA -0.412 54.334 55.300 -0.923 0.000 1.106 239 M CB 0.580 32.678 32.600 -0.836 0.000 1.612 239 M HN 0.696 nan 8.290 nan 0.000 0.470 240 I N 1.565 121.884 120.570 -0.419 0.000 2.646 240 I HA 0.739 4.881 4.170 -0.045 0.000 0.299 240 I C -0.732 175.346 176.117 -0.065 0.000 1.036 240 I CA -0.478 60.717 61.300 -0.176 0.000 1.074 240 I CB 2.439 40.368 38.000 -0.119 0.000 1.258 240 I HN 0.581 nan 8.210 nan 0.000 0.430 241 T N 1.893 116.452 114.554 0.007 0.000 2.838 241 T HA 0.530 4.853 4.350 -0.045 0.000 0.292 241 T C -1.946 172.730 174.700 -0.041 0.000 1.113 241 T CA -0.251 61.883 62.100 0.057 0.000 1.008 241 T CB 1.701 70.561 68.868 -0.013 0.000 1.259 241 T HN 0.885 nan 8.240 nan 0.000 0.520 242 D N -0.763 119.557 120.400 -0.134 0.000 2.812 242 D HA 0.560 5.173 4.640 -0.045 0.000 0.210 242 D C -0.509 175.676 176.300 -0.192 0.000 1.260 242 D CA 0.775 54.589 54.000 -0.310 0.000 0.817 242 D CB 1.529 41.771 40.800 -0.930 0.000 1.694 242 D HN 1.082 nan 8.370 nan 0.000 0.530 243 G N 0.773 109.497 108.800 -0.127 0.000 2.369 243 G HA2 0.303 4.236 3.960 -0.045 0.000 0.307 243 G HA3 0.303 4.236 3.960 -0.045 0.000 0.307 243 G C -0.856 174.024 174.900 -0.033 0.000 1.327 243 G CA -0.218 44.840 45.100 -0.069 0.000 0.963 243 G HN 0.475 nan 8.290 nan 0.000 0.590 244 S N -0.481 115.223 115.700 0.006 0.000 2.558 244 S HA 0.425 4.867 4.470 -0.045 0.000 0.288 244 S C 1.793 176.447 174.600 0.090 0.000 1.318 244 S CA 1.009 59.230 58.200 0.034 0.000 1.056 244 S CB 0.763 63.991 63.200 0.046 0.000 0.853 244 S HN 2.047 nan 8.310 nan 0.000 0.505 245 A N 3.905 126.771 122.820 0.077 0.000 2.119 245 A HA 0.082 4.375 4.320 -0.045 0.000 0.217 245 A C 2.006 179.622 177.584 0.054 0.000 1.153 245 A CA 1.302 53.410 52.037 0.118 0.000 0.692 245 A CB -0.246 18.784 19.000 0.050 0.000 0.799 245 A HN 0.721 nan 8.150 nan 0.000 0.458 246 S N -1.803 113.898 115.700 0.002 0.000 2.559 246 S HA 0.398 4.840 4.470 -0.045 0.000 0.226 246 S C 1.011 175.537 174.600 -0.123 0.000 1.000 246 S CA 0.235 58.376 58.200 -0.098 0.000 0.948 246 S CB 0.634 63.793 63.200 -0.068 0.000 0.870 246 S HN 0.742 nan 8.310 nan 0.000 0.497 247 G N 1.172 109.979 108.800 0.012 0.000 3.340 247 G HA2 0.500 4.432 3.960 -0.045 0.000 0.176 247 G HA3 0.500 4.432 3.960 -0.045 0.000 0.176 247 G C -0.823 174.261 174.900 0.307 0.000 1.103 247 G CA -0.491 44.673 45.100 0.107 0.000 0.779 247 G HN 0.138 nan 8.290 nan 0.000 0.673 248 I N 1.824 122.549 120.570 0.260 0.000 2.471 248 I HA 0.386 4.528 4.170 -0.045 0.000 0.286 248 I C -0.234 175.906 176.117 0.038 0.000 1.079 248 I CA -0.016 61.416 61.300 0.220 0.000 1.398 248 I CB 0.686 38.775 38.000 0.148 0.000 1.403 248 I HN 0.058 nan 8.210 nan 0.000 0.530 249 S N 5.532 121.146 115.700 -0.142 0.000 2.389 249 S HA 0.184 4.627 4.470 -0.045 0.000 0.201 249 S C -0.075 174.461 174.600 -0.106 0.000 1.422 249 S CA -0.707 57.335 58.200 -0.263 0.000 1.216 249 S CB 0.569 63.374 63.200 -0.659 0.000 1.130 249 S HN 0.578 nan 8.310 nan 0.000 0.465 250 E N 2.523 122.761 120.200 0.064 0.000 2.129 250 E HA 0.231 4.553 4.350 -0.045 0.000 0.283 250 E C 0.454 177.171 176.600 0.194 0.000 1.080 250 E CA -0.561 55.916 56.400 0.127 0.000 0.867 250 E CB 0.225 30.016 29.700 0.152 0.000 1.056 250 E HN 0.770 nan 8.360 nan 0.000 0.404 251 C N 3.594 122.966 119.300 0.120 0.000 2.595 251 C HA 0.603 5.035 4.460 -0.045 0.000 0.384 251 C C 0.173 175.207 174.990 0.073 0.000 1.289 251 C CA -0.792 58.280 59.018 0.091 0.000 2.372 251 C CB 0.270 27.997 27.740 -0.021 0.000 2.593 251 C HN 0.793 nan 8.230 nan 0.000 0.639 252 R N 0.570 121.052 120.500 -0.031 0.000 2.888 252 R HA 0.691 5.004 4.340 -0.045 0.000 0.266 252 R C -1.487 174.663 176.300 -0.251 0.000 1.020 252 R CA -0.426 55.622 56.100 -0.086 0.000 0.963 252 R CB 1.608 31.786 30.300 -0.204 0.000 1.197 252 R HN 0.738 nan 8.270 nan 0.000 0.481 253 F N 1.222 121.062 119.950 -0.184 0.000 2.480 253 F HA 0.460 4.960 4.527 -0.046 0.000 0.329 253 F C -0.095 175.565 175.800 -0.233 0.000 1.091 253 F CA -0.801 57.105 58.000 -0.156 0.000 0.972 253 F CB 1.385 40.339 39.000 -0.077 0.000 1.150 253 F HN 0.017 nan 8.300 nan 0.000 0.467 254 L N 3.256 124.434 121.223 -0.075 0.000 2.307 254 L HA 0.446 4.759 4.340 -0.045 0.000 0.284 254 L C -0.285 176.518 176.870 -0.110 0.000 1.023 254 L CA -0.863 53.875 54.840 -0.170 0.000 0.810 254 L CB 1.717 43.602 42.059 -0.289 0.000 1.231 254 L HN 0.526 nan 8.230 nan 0.000 0.423 255 K N 4.521 124.813 120.400 -0.180 0.000 2.253 255 K HA 0.558 4.851 4.320 -0.045 0.000 0.277 255 K C -1.068 175.336 176.600 -0.326 0.000 1.053 255 K CA -0.375 55.684 56.287 -0.380 0.000 0.892 255 K CB 0.661 32.956 32.500 -0.342 0.000 1.102 255 K HN 0.501 nan 8.250 nan 0.000 0.469 256 I N 4.328 124.682 120.570 -0.358 0.000 2.406 256 I HA 0.377 4.520 4.170 -0.045 0.000 0.290 256 I C -0.283 175.641 176.117 -0.322 0.000 0.999 256 I CA -0.765 60.372 61.300 -0.272 0.000 1.124 256 I CB 1.834 39.715 38.000 -0.199 0.000 1.289 256 I HN 0.462 nan 8.210 nan 0.000 0.441 257 R N 5.785 126.096 120.500 -0.315 0.000 2.451 257 R HA 0.324 4.637 4.340 -0.045 0.000 0.307 257 R C -0.470 175.576 176.300 -0.424 0.000 0.965 257 R CA -0.313 55.564 56.100 -0.373 0.000 0.865 257 R CB 0.886 30.983 30.300 -0.339 0.000 1.174 257 R HN 0.720 nan 8.270 nan 0.000 0.455 258 E N 2.689 122.518 120.200 -0.618 0.000 2.440 258 E HA -0.268 4.055 4.350 -0.045 0.000 0.246 258 E C 0.485 176.384 176.600 -1.169 0.000 1.165 258 E CA 0.743 56.405 56.400 -1.230 0.000 0.726 258 E CB -1.120 28.232 29.700 -0.580 0.000 1.271 258 E HN 1.186 nan 8.360 nan 0.000 0.397 259 G N -0.099 108.263 108.800 -0.729 0.000 2.179 259 G HA2 -0.367 3.566 3.960 -0.045 0.000 0.260 259 G HA3 -0.367 3.566 3.960 -0.045 0.000 0.260 259 G C 0.210 175.021 174.900 -0.148 0.000 0.977 259 G CA 0.539 45.482 45.100 -0.260 0.000 0.641 259 G HN 0.285 nan 8.290 nan 0.000 0.533 260 R N -0.366 120.019 120.500 -0.190 0.000 2.562 260 R HA 0.627 4.940 4.340 -0.045 0.000 0.298 260 R C 0.255 176.487 176.300 -0.113 0.000 0.961 260 R CA -0.935 55.100 56.100 -0.108 0.000 0.881 260 R CB 1.361 31.608 30.300 -0.087 0.000 1.159 260 R HN 0.233 nan 8.270 nan 0.000 0.450 261 I N 5.063 125.596 120.570 -0.061 0.000 2.517 261 I HA 0.004 4.147 4.170 -0.045 0.000 0.285 261 I C 1.499 177.581 176.117 -0.057 0.000 1.106 261 I CA 0.456 61.718 61.300 -0.063 0.000 1.402 261 I CB 0.561 38.565 38.000 0.006 0.000 1.399 261 I HN 0.707 nan 8.210 nan 0.000 0.535 262 I N 2.386 122.898 120.570 -0.097 0.000 4.187 262 I HA 0.392 4.535 4.170 -0.045 0.000 0.326 262 I C 0.448 176.526 176.117 -0.065 0.000 1.302 262 I CA -0.055 61.197 61.300 -0.081 0.000 1.196 262 I CB 0.273 38.206 38.000 -0.112 0.000 1.095 262 I HN 0.420 nan 8.210 nan 0.000 0.411 263 K N 1.951 122.301 120.400 -0.083 0.000 2.543 263 K HA 0.406 4.699 4.320 -0.045 0.000 0.255 263 K C -1.331 175.199 176.600 -0.117 0.000 0.934 263 K CA -0.440 55.803 56.287 -0.073 0.000 0.810 263 K CB 2.388 34.850 32.500 -0.062 0.000 1.315 263 K HN 0.096 nan 8.250 nan 0.000 0.433 264 E N 3.471 123.580 120.200 -0.152 0.000 2.227 264 E HA 0.310 4.632 4.350 -0.045 0.000 0.282 264 E C -0.658 175.609 176.600 -0.555 0.000 1.015 264 E CA -0.445 55.734 56.400 -0.368 0.000 0.823 264 E CB 1.522 30.976 29.700 -0.409 0.000 1.081 264 E HN 0.342 nan 8.360 nan 0.000 0.396 265 I N 3.860 124.124 120.570 -0.509 0.000 2.390 265 I HA 0.200 4.343 4.170 -0.045 0.000 0.283 265 I C -0.921 174.938 176.117 -0.429 0.000 1.016 265 I CA -0.675 60.405 61.300 -0.367 0.000 1.151 265 I CB 0.494 38.443 38.000 -0.086 0.000 1.293 265 I HN 0.396 nan 8.210 nan 0.000 0.458 266 F N 7.235 127.211 119.950 0.043 0.000 2.404 266 F HA 0.389 4.889 4.527 -0.045 0.000 0.359 266 F C -1.887 173.942 175.800 0.047 0.000 1.134 266 F CA -2.550 55.468 58.000 0.031 0.000 1.160 266 F CB -0.395 38.604 39.000 -0.002 0.000 1.186 266 F HN 0.239 nan 8.300 nan 0.000 0.526 267 P HA 0.199 nan 4.420 nan 0.000 0.272 267 P C -0.076 177.299 177.300 0.124 0.000 1.223 267 P CA -0.326 62.863 63.100 0.149 0.000 0.784 267 P CB 0.743 32.559 31.700 0.193 0.000 0.923 268 T N -1.794 112.807 114.554 0.079 0.000 2.940 268 T HA 0.760 5.082 4.350 -0.045 0.000 0.288 268 T C 0.427 175.128 174.700 0.002 0.000 1.045 268 T CA 0.014 62.139 62.100 0.042 0.000 1.018 268 T CB 1.571 70.458 68.868 0.032 0.000 1.151 268 T HN 0.752 nan 8.240 nan 0.000 0.529 269 G N 0.958 109.739 108.800 -0.032 0.000 2.594 269 G HA2 -0.111 3.822 3.960 -0.045 0.000 0.217 269 G HA3 -0.111 3.822 3.960 -0.045 0.000 0.217 269 G C -0.450 174.403 174.900 -0.078 0.000 1.163 269 G CA -0.432 44.614 45.100 -0.090 0.000 1.074 269 G HN 0.862 nan 8.290 nan 0.000 0.589 270 R N 1.610 122.044 120.500 -0.110 0.000 2.429 270 R HA 0.369 4.681 4.340 -0.045 0.000 0.302 270 R C 1.235 177.527 176.300 -0.014 0.000 1.268 270 R CA 0.801 56.855 56.100 -0.077 0.000 1.090 270 R CB -0.217 30.017 30.300 -0.111 0.000 1.102 270 R HN 1.258 nan 8.270 nan 0.000 0.522 271 V N 1.256 121.175 119.914 0.008 0.000 3.380 271 V HA 0.182 4.275 4.120 -0.045 0.000 0.307 271 V C 1.890 178.026 176.094 0.070 0.000 1.434 271 V CA -0.283 62.049 62.300 0.053 0.000 1.075 271 V CB 0.160 32.018 31.823 0.058 0.000 0.954 271 V HN 0.443 nan 8.190 nan 0.000 0.444 272 K N 1.147 121.579 120.400 0.053 0.000 2.034 272 K HA -0.211 4.082 4.320 -0.045 0.000 0.214 272 K C 0.627 177.377 176.600 0.251 0.000 1.051 272 K CA 2.310 58.643 56.287 0.077 0.000 0.931 272 K CB -0.130 32.335 32.500 -0.058 0.000 0.715 272 K HN 0.782 nan 8.250 nan 0.000 0.446 273 H N -1.168 118.008 119.070 0.177 0.000 3.149 273 H HA 0.237 4.766 4.556 -0.046 0.000 0.334 273 H C -1.863 173.538 175.328 0.122 0.000 1.000 273 H CA -0.643 55.516 56.048 0.185 0.000 1.415 273 H CB 1.740 31.658 29.762 0.260 0.000 1.819 273 H HN -0.016 nan 8.280 nan 0.000 0.486 274 T N 4.959 119.602 114.554 0.148 0.000 2.991 274 T HA 0.332 4.655 4.350 -0.045 0.000 0.303 274 T C -1.138 173.604 174.700 0.069 0.000 1.015 274 T CA -0.983 61.210 62.100 0.154 0.000 1.007 274 T CB 1.658 70.594 68.868 0.114 0.000 1.034 274 T HN 0.733 nan 8.240 nan 0.000 0.446 275 E N 1.059 121.325 120.200 0.109 0.000 2.449 275 E HA 0.535 4.858 4.350 -0.045 0.000 0.278 275 E C -1.090 175.529 176.600 0.033 0.000 0.992 275 E CA -1.193 55.238 56.400 0.051 0.000 0.807 275 E CB 1.219 30.969 29.700 0.084 0.000 1.350 275 E HN 0.526 nan 8.360 nan 0.000 0.462 276 E N -0.427 119.775 120.200 0.004 0.000 2.297 276 E HA -0.197 4.126 4.350 -0.045 0.000 0.228 276 E C -0.729 175.865 176.600 -0.011 0.000 1.213 276 E CA 0.485 56.875 56.400 -0.017 0.000 0.712 276 E CB -1.869 27.797 29.700 -0.056 0.000 1.202 276 E HN 0.472 nan 8.360 nan 0.000 0.376 277 c N 0.940 119.536 118.600 -0.007 0.000 2.634 277 c HA 0.085 4.627 4.570 -0.045 0.000 0.418 277 c C 1.274 175.401 174.090 0.062 0.000 1.373 277 c CA 0.050 56.401 56.329 0.035 0.000 1.756 277 c CB -0.116 42.428 42.510 0.056 0.000 2.589 277 c HN 0.262 nan 8.230 nan 0.000 0.602 278 T N 3.844 118.471 114.554 0.123 0.000 2.738 278 T HA 0.354 4.677 4.350 -0.045 0.000 0.298 278 T C -0.042 174.806 174.700 0.247 0.000 0.962 278 T CA -0.266 61.951 62.100 0.195 0.000 0.972 278 T CB 0.153 69.186 68.868 0.274 0.000 0.928 278 T HN 0.785 nan 8.240 nan 0.000 0.474 279 c N 2.809 121.511 118.600 0.171 0.000 2.470 279 c HA 1.028 5.570 4.570 -0.045 0.000 0.341 279 c C 1.018 175.144 174.090 0.060 0.000 1.190 279 c CA -0.492 55.912 56.329 0.125 0.000 1.904 279 c CB 1.134 43.690 42.510 0.076 0.000 2.354 279 c HN 1.113 nan 8.230 nan 0.000 0.509 280 G N 0.046 108.841 108.800 -0.009 0.000 2.623 280 G HA2 0.627 4.560 3.960 -0.045 0.000 0.290 280 G HA3 0.627 4.560 3.960 -0.045 0.000 0.290 280 G C -1.723 173.001 174.900 -0.293 0.000 1.437 280 G CA -0.491 44.589 45.100 -0.034 0.000 0.798 280 G HN 0.433 nan 8.290 nan 0.000 0.488 281 F N 1.344 121.208 119.950 -0.143 0.000 2.424 281 F HA 0.492 4.991 4.527 -0.047 0.000 0.356 281 F C 1.481 176.920 175.800 -0.601 0.000 1.110 281 F CA 0.224 58.062 58.000 -0.269 0.000 1.161 281 F CB 1.995 40.926 39.000 -0.116 0.000 1.115 281 F HN 0.585 nan 8.300 nan 0.000 0.507 282 A N 2.481 124.977 122.820 -0.540 0.000 2.016 282 A HA 0.204 4.497 4.320 -0.045 0.000 0.217 282 A C 0.831 178.353 177.584 -0.104 0.000 1.162 282 A CA 1.257 53.009 52.037 -0.475 0.000 0.662 282 A CB -0.258 18.594 19.000 -0.247 0.000 0.812 282 A HN 0.718 nan 8.150 nan 0.000 0.450 283 S N -3.227 112.473 115.700 -0.001 0.000 2.683 283 S HA 0.239 4.681 4.470 -0.045 0.000 0.269 283 S C -0.098 174.550 174.600 0.078 0.000 1.165 283 S CA -0.320 57.898 58.200 0.031 0.000 0.840 283 S CB 0.077 63.286 63.200 0.014 0.000 1.169 283 S HN 0.027 nan 8.310 nan 0.000 0.490 284 N N 0.539 119.257 118.700 0.030 0.000 2.512 284 N HA 0.038 4.751 4.740 -0.045 0.000 0.183 284 N C 1.148 176.703 175.510 0.075 0.000 1.073 284 N CA 0.819 53.888 53.050 0.031 0.000 0.911 284 N CB -0.231 38.255 38.487 -0.001 0.000 0.964 284 N HN 0.642 nan 8.380 nan 0.000 0.447 285 K N -0.425 120.006 120.400 0.052 0.000 2.242 285 K HA 0.068 4.360 4.320 -0.045 0.000 0.200 285 K C -0.345 176.250 176.600 -0.008 0.000 1.050 285 K CA 0.722 57.022 56.287 0.021 0.000 0.981 285 K CB 0.492 32.993 32.500 0.002 0.000 0.795 285 K HN -0.081 nan 8.250 nan 0.000 0.477 286 T N 0.723 115.277 114.554 -0.001 0.000 2.916 286 T HA 0.442 4.765 4.350 -0.045 0.000 0.298 286 T C -0.683 173.926 174.700 -0.151 0.000 1.031 286 T CA -0.630 61.417 62.100 -0.088 0.000 0.993 286 T CB 2.046 70.871 68.868 -0.073 0.000 1.045 286 T HN -0.006 nan 8.240 nan 0.000 0.454 287 I N 2.580 122.969 120.570 -0.302 0.000 2.377 287 I HA 0.392 4.535 4.170 -0.045 0.000 0.293 287 I C 0.086 176.048 176.117 -0.258 0.000 0.987 287 I CA -0.652 60.392 61.300 -0.428 0.000 1.185 287 I CB 1.573 39.199 38.000 -0.623 0.000 1.341 287 I HN 0.576 nan 8.210 nan 0.000 0.455 288 E N 5.171 125.302 120.200 -0.114 0.000 2.212 288 E HA 0.555 4.878 4.350 -0.045 0.000 0.268 288 E C -1.503 175.131 176.600 0.057 0.000 0.902 288 E CA -0.729 55.667 56.400 -0.007 0.000 0.779 288 E CB 2.301 32.192 29.700 0.319 0.000 1.172 288 E HN 0.483 nan 8.360 nan 0.000 0.409 289 c N 1.721 120.154 118.600 -0.279 0.000 2.498 289 c HA 0.778 5.321 4.570 -0.045 0.000 0.316 289 c C -0.060 173.706 174.090 -0.539 0.000 1.209 289 c CA -0.830 55.410 56.329 -0.148 0.000 1.518 289 c CB 0.872 43.410 42.510 0.047 0.000 2.147 289 c HN 0.802 nan 8.230 nan 0.000 0.483 290 A N 1.750 124.381 122.820 -0.316 0.000 2.258 290 A HA 0.734 5.027 4.320 -0.045 0.000 0.316 290 A C -0.191 177.386 177.584 -0.011 0.000 1.279 290 A CA -0.179 51.716 52.037 -0.237 0.000 0.876 290 A CB -0.001 18.826 19.000 -0.289 0.000 1.170 290 A HN 0.996 nan 8.150 nan 0.000 0.520 291 c N 0.843 119.459 118.600 0.027 0.000 2.710 291 c HA 0.789 5.331 4.570 -0.045 0.000 0.367 291 c C 0.479 174.601 174.090 0.053 0.000 1.315 291 c CA -0.831 55.529 56.329 0.051 0.000 1.764 291 c CB 1.399 43.953 42.510 0.074 0.000 2.182 291 c HN 0.938 nan 8.230 nan 0.000 0.491 292 R N 1.193 121.725 120.500 0.053 0.000 2.338 292 R HA 0.354 4.667 4.340 -0.045 0.000 0.317 292 R C -1.359 174.999 176.300 0.097 0.000 0.968 292 R CA -0.070 56.056 56.100 0.042 0.000 0.849 292 R CB 0.649 30.954 30.300 0.009 0.000 1.128 292 R HN 0.807 nan 8.270 nan 0.000 0.448 293 D N 3.172 123.593 120.400 0.034 0.000 2.373 293 D HA 0.055 4.668 4.640 -0.045 0.000 0.227 293 D C -0.038 176.092 176.300 -0.283 0.000 1.091 293 D CA -0.212 53.756 54.000 -0.053 0.000 0.840 293 D CB 1.306 42.106 40.800 0.000 0.000 1.060 293 D HN 0.592 nan 8.370 nan 0.000 0.502 294 N N 1.612 119.956 118.700 -0.595 0.000 2.461 294 N HA 0.004 4.716 4.740 -0.045 0.000 0.188 294 N C 0.511 175.715 175.510 -0.510 0.000 1.134 294 N CA 0.448 53.241 53.050 -0.428 0.000 0.878 294 N CB 0.500 38.855 38.487 -0.220 0.000 0.972 294 N HN 0.144 nan 8.380 nan 0.000 0.456 295 S N -1.660 113.597 115.700 -0.739 0.000 2.931 295 S HA 0.179 4.622 4.470 -0.045 0.000 0.251 295 S C 0.615 174.833 174.600 -0.638 0.000 1.078 295 S CA -0.088 57.643 58.200 -0.782 0.000 0.835 295 S CB 0.024 62.455 63.200 -1.282 0.000 0.798 295 S HN 0.273 nan 8.310 nan 0.000 0.495 296 Y N 1.487 121.690 120.300 -0.162 0.000 2.535 296 Y HA 0.465 4.988 4.550 -0.045 0.000 0.266 296 Y C 1.090 176.924 175.900 -0.109 0.000 1.088 296 Y CA 0.130 58.169 58.100 -0.101 0.000 1.285 296 Y CB 0.373 38.795 38.460 -0.063 0.000 1.166 296 Y HN 0.187 nan 8.280 nan 0.000 0.525 297 T N -1.186 113.365 114.554 -0.004 0.000 2.894 297 T HA 0.651 4.973 4.350 -0.045 0.000 0.309 297 T C 0.191 174.830 174.700 -0.103 0.000 1.208 297 T CA -0.100 61.965 62.100 -0.059 0.000 1.016 297 T CB 1.520 70.364 68.868 -0.039 0.000 1.192 297 T HN 0.012 nan 8.240 nan 0.000 0.491 298 A N 2.583 125.308 122.820 -0.159 0.000 2.238 298 A HA 0.356 4.648 4.320 -0.045 0.000 0.210 298 A C 0.785 178.295 177.584 -0.124 0.000 1.179 298 A CA 0.206 52.158 52.037 -0.141 0.000 0.827 298 A CB -0.203 18.701 19.000 -0.160 0.000 0.856 298 A HN 0.709 nan 8.150 nan 0.000 0.488 299 K N 0.910 121.213 120.400 -0.163 0.000 2.295 299 K HA 0.263 4.556 4.320 -0.045 0.000 0.270 299 K C -0.234 176.363 176.600 -0.004 0.000 1.011 299 K CA -0.160 56.089 56.287 -0.063 0.000 0.953 299 K CB 0.639 33.096 32.500 -0.072 0.000 0.956 299 K HN 0.254 nan 8.250 nan 0.000 0.477 300 R N 2.892 123.410 120.500 0.029 0.000 2.265 300 R HA 0.168 4.480 4.340 -0.045 0.000 0.314 300 R C -2.364 174.012 176.300 0.126 0.000 1.053 300 R CA -1.943 54.196 56.100 0.064 0.000 0.931 300 R CB 0.542 30.881 30.300 0.063 0.000 1.024 300 R HN 0.348 nan 8.270 nan 0.000 0.457 301 P HA -0.046 nan 4.420 nan 0.000 0.268 301 P C -1.065 176.390 177.300 0.258 0.000 1.204 301 P CA 0.350 63.554 63.100 0.173 0.000 0.768 301 P CB 0.309 32.096 31.700 0.144 0.000 0.842 302 F N 4.382 124.455 119.950 0.205 0.000 2.445 302 F HA 0.345 4.845 4.527 -0.045 0.000 0.348 302 F C -0.587 175.472 175.800 0.431 0.000 1.125 302 F CA -0.780 57.385 58.000 0.274 0.000 0.983 302 F CB 0.950 40.129 39.000 0.298 0.000 1.198 302 F HN -0.030 nan 8.300 nan 0.000 0.436 303 V N 5.896 125.872 119.914 0.103 0.000 2.607 303 V HA 0.319 4.412 4.120 -0.045 0.000 0.289 303 V C -0.381 175.762 176.094 0.082 0.000 1.053 303 V CA -0.630 61.769 62.300 0.164 0.000 0.996 303 V CB 1.502 33.378 31.823 0.089 0.000 0.995 303 V HN 0.584 nan 8.190 nan 0.000 0.476 304 K N 4.817 125.337 120.400 0.201 0.000 2.535 304 K HA 0.522 4.814 4.320 -0.045 0.000 0.253 304 K C -1.197 175.359 176.600 -0.074 0.000 0.953 304 K CA -0.463 55.849 56.287 0.041 0.000 0.863 304 K CB 1.974 34.493 32.500 0.031 0.000 1.111 304 K HN 0.514 nan 8.250 nan 0.000 0.431 305 L N 3.457 124.530 121.223 -0.249 0.000 2.272 305 L HA 0.311 4.623 4.340 -0.045 0.000 0.289 305 L C -0.549 176.142 176.870 -0.298 0.000 1.032 305 L CA -0.672 53.945 54.840 -0.372 0.000 0.810 305 L CB 0.876 42.532 42.059 -0.672 0.000 1.205 305 L HN 0.580 nan 8.230 nan 0.000 0.422 306 N N 3.879 122.452 118.700 -0.211 0.000 2.406 306 N HA 0.052 4.765 4.740 -0.045 0.000 0.251 306 N C 0.657 176.042 175.510 -0.208 0.000 1.069 306 N CA -0.291 52.663 53.050 -0.160 0.000 0.947 306 N CB 1.787 40.228 38.487 -0.077 0.000 1.111 306 N HN 0.541 nan 8.380 nan 0.000 0.497 307 V N 1.256 121.031 119.914 -0.231 0.000 3.306 307 V HA 0.097 4.189 4.120 -0.045 0.000 0.264 307 V C 1.406 177.485 176.094 -0.026 0.000 1.149 307 V CA 1.031 63.179 62.300 -0.254 0.000 1.143 307 V CB -0.437 31.233 31.823 -0.254 0.000 0.767 307 V HN 0.534 nan 8.190 nan 0.000 0.476 308 E N 1.734 121.922 120.200 -0.021 0.000 2.086 308 E HA -0.070 4.253 4.350 -0.045 0.000 0.190 308 E C 2.294 178.900 176.600 0.010 0.000 0.975 308 E CA 1.589 57.997 56.400 0.013 0.000 0.813 308 E CB -0.108 29.598 29.700 0.009 0.000 0.768 308 E HN 0.836 nan 8.360 nan 0.000 0.457 309 T N -1.986 112.563 114.554 -0.007 0.000 3.065 309 T HA 0.010 4.332 4.350 -0.045 0.000 0.252 309 T C 0.166 174.866 174.700 -0.001 0.000 1.099 309 T CA 0.177 62.277 62.100 -0.000 0.000 1.063 309 T CB 0.150 69.017 68.868 -0.001 0.000 0.948 309 T HN -0.109 nan 8.240 nan 0.000 0.506 310 D N 2.232 122.620 120.400 -0.020 0.000 2.716 310 D HA -0.112 4.501 4.640 -0.045 0.000 0.239 310 D C -0.171 176.105 176.300 -0.039 0.000 1.125 310 D CA 1.410 55.399 54.000 -0.017 0.000 0.681 310 D CB -1.798 39.031 40.800 0.049 0.000 1.070 310 D HN 0.800 nan 8.370 nan 0.000 0.432 311 T N -2.716 111.800 114.554 -0.063 0.000 2.856 311 T HA 0.812 5.134 4.350 -0.045 0.000 0.283 311 T C -0.066 174.581 174.700 -0.087 0.000 1.008 311 T CA -0.420 61.655 62.100 -0.042 0.000 0.997 311 T CB 2.693 71.558 68.868 -0.006 0.000 0.992 311 T HN 0.298 nan 8.240 nan 0.000 0.454 312 A N 1.916 124.696 122.820 -0.068 0.000 2.356 312 A HA 0.837 5.129 4.320 -0.045 0.000 0.323 312 A C -0.506 177.098 177.584 0.033 0.000 1.119 312 A CA -0.836 51.150 52.037 -0.085 0.000 0.790 312 A CB 1.498 20.381 19.000 -0.197 0.000 1.273 312 A HN 0.945 nan 8.150 nan 0.000 0.452 313 E N 1.045 121.309 120.200 0.106 0.000 2.292 313 E HA 0.612 4.934 4.350 -0.045 0.000 0.272 313 E C -1.735 174.995 176.600 0.216 0.000 0.881 313 E CA -0.437 56.056 56.400 0.155 0.000 0.754 313 E CB 1.619 31.470 29.700 0.251 0.000 1.201 313 E HN 0.605 nan 8.360 nan 0.000 0.425 314 I N 3.650 124.248 120.570 0.047 0.000 2.436 314 I HA 0.534 4.677 4.170 -0.045 0.000 0.289 314 I C -0.227 175.738 176.117 -0.254 0.000 1.010 314 I CA -0.719 60.613 61.300 0.054 0.000 1.098 314 I CB 1.728 39.787 38.000 0.098 0.000 1.266 314 I HN 0.316 nan 8.210 nan 0.000 0.434 315 R N 5.214 125.479 120.500 -0.392 0.000 2.771 315 R HA 0.632 4.944 4.340 -0.045 0.000 0.274 315 R C -1.242 174.980 176.300 -0.129 0.000 0.987 315 R CA -1.123 54.626 56.100 -0.584 0.000 0.908 315 R CB 2.585 32.048 30.300 -1.395 0.000 1.213 315 R HN 0.462 nan 8.270 nan 0.000 0.468 316 L N 2.601 123.781 121.223 -0.071 0.000 2.456 316 L HA 0.221 4.534 4.340 -0.045 0.000 0.272 316 L C 0.672 177.612 176.870 0.117 0.000 1.189 316 L CA 0.104 54.974 54.840 0.050 0.000 0.846 316 L CB 0.235 42.292 42.059 -0.003 0.000 1.111 316 L HN 0.421 nan 8.230 nan 0.000 0.475 317 M N 2.225 121.907 119.600 0.137 0.000 2.284 317 M HA -0.091 4.361 4.480 -0.045 0.000 0.351 317 M C 1.049 177.362 176.300 0.022 0.000 1.443 317 M CA 0.153 55.481 55.300 0.047 0.000 1.031 317 M CB 0.482 33.062 32.600 -0.034 0.000 1.893 317 M HN 0.807 nan 8.290 nan 0.000 0.456 318 c N 2.567 121.169 118.600 0.003 0.000 2.495 318 c HA -0.018 4.525 4.570 -0.045 0.000 0.275 318 c C 1.677 175.770 174.090 0.006 0.000 1.392 318 c CA 0.475 56.813 56.329 0.015 0.000 1.766 318 c CB -0.427 42.091 42.510 0.012 0.000 1.933 318 c HN 0.893 nan 8.230 nan 0.000 0.519 319 T N 1.337 115.849 114.554 -0.072 0.000 2.933 319 T HA -0.051 4.271 4.350 -0.045 0.000 0.306 319 T C 1.254 175.869 174.700 -0.142 0.000 1.045 319 T CA 0.856 62.874 62.100 -0.137 0.000 1.143 319 T CB 0.396 69.114 68.868 -0.251 0.000 1.003 319 T HN 0.783 nan 8.240 nan 0.000 0.540 320 E N 2.220 122.272 120.200 -0.248 0.000 2.333 320 E HA -0.060 4.263 4.350 -0.045 0.000 0.198 320 E C 0.438 176.431 176.600 -1.011 0.000 1.007 320 E CA 0.650 56.725 56.400 -0.542 0.000 0.845 320 E CB -0.185 29.323 29.700 -0.320 0.000 0.766 320 E HN 0.498 nan 8.360 nan 0.000 0.507 321 T N 2.355 116.534 114.554 -0.626 0.000 3.414 321 T HA 0.108 4.431 4.350 -0.045 0.000 0.304 321 T C -0.971 173.425 174.700 -0.508 0.000 1.241 321 T CA -0.401 61.346 62.100 -0.588 0.000 1.076 321 T CB -0.574 67.993 68.868 -0.502 0.000 1.134 321 T HN 0.083 nan 8.240 nan 0.000 0.759 322 Y N 1.481 121.646 120.300 -0.225 0.000 2.442 322 Y HA 0.207 4.730 4.550 -0.046 0.000 0.330 322 Y C 1.216 176.991 175.900 -0.208 0.000 1.129 322 Y CA -1.330 56.655 58.100 -0.191 0.000 1.365 322 Y CB 0.240 38.623 38.460 -0.127 0.000 1.233 322 Y HN 0.436 nan 8.280 nan 0.000 0.529 323 L N 0.991 122.193 121.223 -0.036 0.000 2.554 323 L HA 0.111 4.424 4.340 -0.045 0.000 0.225 323 L C 0.550 177.404 176.870 -0.026 0.000 1.104 323 L CA 0.174 54.961 54.840 -0.089 0.000 0.866 323 L CB 0.059 42.055 42.059 -0.106 0.000 1.047 323 L HN 0.586 nan 8.230 nan 0.000 0.468 324 D N 0.146 120.542 120.400 -0.007 0.000 2.358 324 D HA 0.229 4.842 4.640 -0.045 0.000 0.244 324 D C -0.394 175.895 176.300 -0.018 0.000 1.163 324 D CA 0.390 54.381 54.000 -0.015 0.000 0.945 324 D CB 1.340 42.123 40.800 -0.029 0.000 1.152 324 D HN -0.156 nan 8.370 nan 0.000 0.451 325 T N 2.418 116.954 114.554 -0.030 0.000 2.937 325 T HA 0.437 4.759 4.350 -0.045 0.000 0.297 325 T C -2.499 172.164 174.700 -0.061 0.000 0.991 325 T CA -1.177 60.897 62.100 -0.042 0.000 0.990 325 T CB 2.023 70.862 68.868 -0.049 0.000 0.991 325 T HN 0.162 nan 8.240 nan 0.000 0.440 326 P HA 0.508 nan 4.420 nan 0.000 0.273 326 P C -0.499 176.777 177.300 -0.041 0.000 1.250 326 P CA -0.656 62.413 63.100 -0.052 0.000 0.793 326 P CB 0.557 32.222 31.700 -0.057 0.000 1.011 327 R N -1.131 119.355 120.500 -0.023 0.000 2.687 327 R HA 0.556 4.869 4.340 -0.045 0.000 0.265 327 R C -3.168 173.145 176.300 0.022 0.000 1.048 327 R CA -1.717 54.384 56.100 0.001 0.000 0.884 327 R CB 0.575 30.905 30.300 0.050 0.000 1.258 327 R HN 0.166 nan 8.270 nan 0.000 0.469 328 P HA 0.206 nan 4.420 nan 0.000 0.302 328 P C -0.882 176.488 177.300 0.117 0.000 1.307 328 P CA -0.308 62.826 63.100 0.058 0.000 0.754 328 P CB 0.343 32.064 31.700 0.036 0.000 1.298 329 D N -0.204 120.247 120.400 0.085 0.000 2.368 329 D HA 0.065 4.678 4.640 -0.045 0.000 0.240 329 D C -0.131 176.202 176.300 0.056 0.000 1.169 329 D CA 0.415 54.446 54.000 0.051 0.000 0.906 329 D CB -0.216 40.598 40.800 0.024 0.000 1.187 329 D HN 0.231 nan 8.370 nan 0.000 0.435 330 D N -0.105 120.241 120.400 -0.089 0.000 2.487 330 D HA 0.293 4.906 4.640 -0.045 0.000 0.243 330 D C 1.487 177.662 176.300 -0.209 0.000 1.154 330 D CA 0.791 54.604 54.000 -0.310 0.000 0.876 330 D CB 0.514 41.138 40.800 -0.292 0.000 1.161 330 D HN 0.590 nan 8.370 nan 0.000 0.478 331 G N 2.029 110.646 108.800 -0.304 0.000 2.155 331 G HA2 -0.354 3.579 3.960 -0.045 0.000 0.257 331 G HA3 -0.354 3.579 3.960 -0.045 0.000 0.257 331 G C 1.119 176.084 174.900 0.108 0.000 0.983 331 G CA 0.890 45.968 45.100 -0.038 0.000 0.676 331 G HN 0.585 nan 8.290 nan 0.000 0.528 332 S N -0.839 114.974 115.700 0.187 0.000 2.496 332 S HA 0.315 4.758 4.470 -0.045 0.000 0.224 332 S C 1.131 175.790 174.600 0.098 0.000 0.996 332 S CA 0.354 58.624 58.200 0.116 0.000 0.927 332 S CB 0.090 63.347 63.200 0.095 0.000 0.774 332 S HN 0.545 nan 8.310 nan 0.000 0.524 333 I N 4.394 125.050 120.570 0.145 0.000 2.389 333 I HA 0.091 4.234 4.170 -0.045 0.000 0.295 333 I C 0.921 177.057 176.117 0.031 0.000 1.117 333 I CA -0.271 61.034 61.300 0.008 0.000 1.317 333 I CB 0.040 37.934 38.000 -0.176 0.000 1.431 333 I HN 0.261 nan 8.210 nan 0.000 0.521 334 T N 2.841 117.400 114.554 0.008 0.000 2.813 334 T HA 0.661 4.984 4.350 -0.045 0.000 0.297 334 T C 0.512 175.209 174.700 -0.005 0.000 1.036 334 T CA 0.060 62.164 62.100 0.006 0.000 1.044 334 T CB 1.604 70.472 68.868 -0.001 0.000 0.993 334 T HN 1.035 nan 8.240 nan 0.000 0.535 335 G N 1.508 110.305 108.800 -0.004 0.000 2.592 335 G HA2 0.183 4.116 3.960 -0.045 0.000 0.684 335 G HA3 0.183 4.116 3.960 -0.045 0.000 0.684 335 G C -2.860 172.035 174.900 -0.008 0.000 1.291 335 G CA -0.559 44.534 45.100 -0.011 0.000 0.891 335 G HN 0.882 nan 8.290 nan 0.000 0.544 336 P HA 0.395 nan 4.420 nan 0.000 0.289 336 P C 1.462 178.755 177.300 -0.011 0.000 1.299 336 P CA 0.073 63.166 63.100 -0.011 0.000 0.766 336 P CB 0.201 31.891 31.700 -0.016 0.000 1.226 337 c N -0.158 118.438 118.600 -0.007 0.000 2.396 337 c HA -0.133 4.410 4.570 -0.045 0.000 0.277 337 c C 2.329 176.404 174.090 -0.025 0.000 1.231 337 c CA 1.338 57.665 56.329 -0.004 0.000 1.775 337 c CB -1.457 41.057 42.510 0.006 0.000 2.036 337 c HN 0.645 nan 8.230 nan 0.000 0.484 338 E N 0.875 121.050 120.200 -0.042 0.000 2.427 338 E HA 0.003 4.326 4.350 -0.045 0.000 0.196 338 E C 0.642 177.204 176.600 -0.063 0.000 1.028 338 E CA 0.268 56.630 56.400 -0.063 0.000 0.864 338 E CB -0.387 29.268 29.700 -0.075 0.000 0.813 338 E HN 0.454 nan 8.360 nan 0.000 0.514 339 S N 2.580 118.246 115.700 -0.056 0.000 2.537 339 S HA 0.030 4.473 4.470 -0.045 0.000 0.286 339 S C 1.044 175.593 174.600 -0.084 0.000 1.299 339 S CA -0.461 57.701 58.200 -0.063 0.000 1.067 339 S CB 0.572 63.740 63.200 -0.054 0.000 0.864 339 S HN 0.217 nan 8.310 nan 0.000 0.494 340 N N 3.338 121.992 118.700 -0.078 0.000 2.006 340 N HA -0.112 4.601 4.740 -0.045 0.000 0.196 340 N C 1.783 177.210 175.510 -0.139 0.000 1.057 340 N CA 1.777 54.779 53.050 -0.080 0.000 0.853 340 N CB -0.636 37.832 38.487 -0.031 0.000 1.051 340 N HN 0.690 nan 8.380 nan 0.000 0.423 341 G N 0.091 108.809 108.800 -0.137 0.000 2.805 341 G HA2 0.042 3.974 3.960 -0.045 0.000 0.214 341 G HA3 0.042 3.974 3.960 -0.045 0.000 0.214 341 G C 0.079 174.934 174.900 -0.074 0.000 1.220 341 G CA 0.025 45.076 45.100 -0.081 0.000 0.854 341 G HN 0.157 nan 8.290 nan 0.000 0.623 342 D N -0.301 120.043 120.400 -0.093 0.000 2.387 342 D HA 0.415 5.027 4.640 -0.045 0.000 0.255 342 D C 0.066 176.314 176.300 -0.085 0.000 1.081 342 D CA -0.465 53.492 54.000 -0.072 0.000 0.994 342 D CB 1.354 42.123 40.800 -0.051 0.000 1.127 342 D HN 0.138 nan 8.370 nan 0.000 0.513 343 K N -0.347 120.014 120.400 -0.065 0.000 3.035 343 K HA -0.187 4.106 4.320 -0.045 0.000 0.262 343 K C 1.026 177.575 176.600 -0.084 0.000 1.024 343 K CA 0.542 56.789 56.287 -0.066 0.000 0.748 343 K CB -1.168 31.299 32.500 -0.056 0.000 1.247 343 K HN 0.617 nan 8.250 nan 0.000 0.482 344 G N -0.022 108.725 108.800 -0.089 0.000 2.603 344 G HA2 -0.042 3.891 3.960 -0.045 0.000 0.214 344 G HA3 -0.042 3.891 3.960 -0.045 0.000 0.214 344 G C 0.264 175.078 174.900 -0.145 0.000 1.140 344 G CA 0.386 45.423 45.100 -0.106 0.000 0.800 344 G HN 0.446 nan 8.290 nan 0.000 0.533 345 S N 0.165 115.782 115.700 -0.140 0.000 2.548 345 S HA 0.578 5.021 4.470 -0.045 0.000 0.277 345 S C 0.597 175.114 174.600 -0.138 0.000 1.315 345 S CA 0.111 58.209 58.200 -0.170 0.000 1.050 345 S CB 1.255 64.371 63.200 -0.140 0.000 0.918 345 S HN 1.656 nan 8.310 nan 0.000 0.497 346 G N 1.213 109.924 108.800 -0.149 0.000 2.685 346 G HA2 0.452 4.385 3.960 -0.045 0.000 0.387 346 G HA3 0.452 4.385 3.960 -0.045 0.000 0.387 346 G C -0.089 174.747 174.900 -0.106 0.000 1.324 346 G CA -0.395 44.641 45.100 -0.107 0.000 0.878 346 G HN 2.317 nan 8.290 nan 0.000 0.527 347 G N -1.599 107.160 108.800 -0.068 0.000 2.333 347 G HA2 0.644 4.577 3.960 -0.045 0.000 0.288 347 G HA3 0.644 4.577 3.960 -0.045 0.000 0.288 347 G C -1.457 173.432 174.900 -0.018 0.000 1.286 347 G CA 0.245 45.313 45.100 -0.054 0.000 0.865 347 G HN 2.059 nan 8.290 nan 0.000 0.506 348 I N -0.219 120.336 120.570 -0.026 0.000 2.785 348 I HA 0.461 4.603 4.170 -0.045 0.000 0.293 348 I C -0.550 175.484 176.117 -0.140 0.000 1.446 348 I CA -0.874 60.412 61.300 -0.024 0.000 1.028 348 I CB 2.097 40.109 38.000 0.020 0.000 1.349 348 I HN 0.650 nan 8.210 nan 0.000 0.438 349 K N 4.650 124.782 120.400 -0.446 0.000 2.412 349 K HA 0.470 4.763 4.320 -0.045 0.000 0.281 349 K C -0.310 176.232 176.600 -0.097 0.000 1.027 349 K CA 0.086 56.141 56.287 -0.387 0.000 0.989 349 K CB 0.846 32.893 32.500 -0.755 0.000 0.935 349 K HN 0.762 nan 8.250 nan 0.000 0.475 350 G N 2.005 110.818 108.800 0.023 0.000 2.453 350 G HA2 0.522 4.455 3.960 -0.045 0.000 0.323 350 G HA3 0.522 4.455 3.960 -0.045 0.000 0.323 350 G C -0.490 174.532 174.900 0.203 0.000 1.198 350 G CA -0.934 44.239 45.100 0.121 0.000 0.959 350 G HN 0.720 nan 8.290 nan 0.000 0.482 351 G N -1.051 107.883 108.800 0.224 0.000 2.503 351 G HA2 0.526 4.459 3.960 -0.045 0.000 0.257 351 G HA3 0.526 4.459 3.960 -0.045 0.000 0.257 351 G C -1.293 173.801 174.900 0.323 0.000 1.214 351 G CA -0.198 45.050 45.100 0.247 0.000 0.839 351 G HN 0.829 nan 8.290 nan 0.000 0.559 352 F N 1.537 121.521 119.950 0.057 0.000 2.688 352 F HA 0.492 4.992 4.527 -0.045 0.000 0.332 352 F C -1.486 174.269 175.800 -0.074 0.000 1.131 352 F CA -1.064 56.879 58.000 -0.095 0.000 1.113 352 F CB 1.036 39.988 39.000 -0.080 0.000 1.359 352 F HN 0.587 nan 8.300 nan 0.000 0.551 353 V N 5.500 125.072 119.914 -0.569 0.000 3.049 353 V HA 0.534 4.627 4.120 -0.045 0.000 0.309 353 V C -1.376 174.367 176.094 -0.585 0.000 1.148 353 V CA -0.587 61.412 62.300 -0.503 0.000 0.990 353 V CB 2.426 34.197 31.823 -0.088 0.000 1.039 353 V HN 0.804 nan 8.190 nan 0.000 0.430 354 H N 2.950 121.853 119.070 -0.278 0.000 2.502 354 H HA 0.483 5.011 4.556 -0.046 0.000 0.327 354 H C -0.173 175.219 175.328 0.105 0.000 1.099 354 H CA -0.022 55.980 56.048 -0.077 0.000 1.323 354 H CB 1.144 30.860 29.762 -0.077 0.000 1.450 354 H HN 0.600 nan 8.280 nan 0.000 0.502 355 Q N 3.441 123.450 119.800 0.349 0.000 2.430 355 Q HA 0.251 4.564 4.340 -0.045 0.000 0.245 355 Q C -0.709 175.457 176.000 0.277 0.000 1.021 355 Q CA -0.784 55.222 55.803 0.339 0.000 0.867 355 Q CB 0.299 29.378 28.738 0.568 0.000 1.210 355 Q HN 0.588 nan 8.270 nan 0.000 0.487 356 R N 3.753 124.370 120.500 0.195 0.000 2.202 356 R HA 0.383 4.696 4.340 -0.045 0.000 0.334 356 R C -0.482 175.892 176.300 0.123 0.000 1.036 356 R CA 0.191 56.380 56.100 0.150 0.000 0.878 356 R CB 0.853 31.213 30.300 0.101 0.000 1.067 356 R HN 0.511 nan 8.270 nan 0.000 0.457 357 M N 0.955 120.629 119.600 0.124 0.000 2.724 357 M HA 0.378 4.831 4.480 -0.045 0.000 0.310 357 M C 1.079 177.417 176.300 0.063 0.000 1.217 357 M CA -0.555 54.799 55.300 0.090 0.000 0.894 357 M CB 1.884 34.542 32.600 0.097 0.000 1.719 357 M HN 0.676 nan 8.290 nan 0.000 0.479 358 A N 0.275 123.120 122.820 0.042 0.000 1.859 358 A HA -0.141 4.152 4.320 -0.045 0.000 0.218 358 A C 1.529 179.131 177.584 0.029 0.000 1.242 358 A CA 2.305 54.359 52.037 0.028 0.000 0.661 358 A CB -0.858 18.152 19.000 0.017 0.000 0.842 358 A HN 0.732 nan 8.150 nan 0.000 0.455 359 S N -0.538 115.178 115.700 0.027 0.000 2.526 359 S HA 0.377 4.820 4.470 -0.045 0.000 0.245 359 S C -0.113 174.509 174.600 0.037 0.000 1.103 359 S CA -0.280 57.936 58.200 0.026 0.000 1.095 359 S CB -0.171 63.038 63.200 0.015 0.000 0.826 359 S HN 0.514 nan 8.310 nan 0.000 0.468 360 K N 1.284 121.719 120.400 0.059 0.000 2.557 360 K HA 0.452 4.745 4.320 -0.045 0.000 0.257 360 K C -1.985 174.702 176.600 0.145 0.000 0.933 360 K CA -0.520 55.820 56.287 0.089 0.000 0.820 360 K CB 1.811 34.345 32.500 0.057 0.000 1.330 360 K HN 0.225 nan 8.250 nan 0.000 0.432 361 I N 2.079 122.758 120.570 0.181 0.000 2.404 361 I HA 0.521 4.664 4.170 -0.045 0.000 0.293 361 I C -0.287 175.998 176.117 0.279 0.000 0.992 361 I CA -0.350 61.082 61.300 0.219 0.000 1.149 361 I CB 1.683 39.792 38.000 0.180 0.000 1.315 361 I HN 0.706 nan 8.210 nan 0.000 0.446 362 G N 6.800 115.769 108.800 0.282 0.000 2.372 362 G HA2 0.565 4.498 3.960 -0.045 0.000 0.323 362 G HA3 0.565 4.498 3.960 -0.045 0.000 0.323 362 G C -0.928 173.924 174.900 -0.080 0.000 1.152 362 G CA -0.661 44.436 45.100 -0.005 0.000 0.906 362 G HN 0.601 nan 8.290 nan 0.000 0.460 363 R N 1.348 121.658 120.500 -0.316 0.000 2.393 363 R HA 0.343 4.656 4.340 -0.045 0.000 0.315 363 R C -1.414 174.627 176.300 -0.432 0.000 0.952 363 R CA -0.563 55.397 56.100 -0.234 0.000 0.842 363 R CB 1.976 32.315 30.300 0.065 0.000 1.163 363 R HN 0.539 nan 8.270 nan 0.000 0.450 364 W N 2.960 124.016 121.300 -0.406 0.000 2.529 364 W HA 0.424 5.058 4.660 -0.043 0.000 0.321 364 W C -0.485 175.850 176.519 -0.308 0.000 1.047 364 W CA -0.250 56.901 57.345 -0.324 0.000 1.216 364 W CB 0.921 30.128 29.460 -0.421 0.000 1.357 364 W HN 0.452 nan 8.180 nan 0.000 0.489 365 Y N 0.986 121.415 120.300 0.214 0.000 2.605 365 Y HA 0.628 5.151 4.550 -0.045 0.000 0.343 365 Y C 0.226 176.239 175.900 0.189 0.000 1.036 365 Y CA -1.307 56.924 58.100 0.218 0.000 1.065 365 Y CB 2.321 40.855 38.460 0.123 0.000 1.288 365 Y HN 0.295 nan 8.280 nan 0.000 0.481 366 S N 1.446 117.346 115.700 0.333 0.000 2.536 366 S HA 0.912 5.354 4.470 -0.045 0.000 0.287 366 S C -1.145 173.579 174.600 0.207 0.000 1.101 366 S CA -1.056 57.299 58.200 0.259 0.000 0.950 366 S CB 2.476 65.760 63.200 0.139 0.000 1.056 366 S HN 0.857 nan 8.310 nan 0.000 0.481 367 R N -0.281 120.341 120.500 0.203 0.000 2.836 367 R HA 0.700 5.013 4.340 -0.045 0.000 0.269 367 R C -0.542 175.830 176.300 0.119 0.000 1.010 367 R CA -0.787 55.378 56.100 0.108 0.000 0.930 367 R CB 0.611 30.905 30.300 -0.009 0.000 1.218 367 R HN 0.712 nan 8.270 nan 0.000 0.473 368 T N -0.508 114.090 114.554 0.073 0.000 2.903 368 T HA 0.052 4.375 4.350 -0.045 0.000 0.314 368 T C 1.011 175.751 174.700 0.066 0.000 1.078 368 T CA -0.411 61.725 62.100 0.061 0.000 1.114 368 T CB 0.562 69.442 68.868 0.020 0.000 0.987 368 T HN 0.621 nan 8.240 nan 0.000 0.548 369 M N 1.672 121.307 119.600 0.059 0.000 2.236 369 M HA 0.140 4.593 4.480 -0.045 0.000 0.266 369 M C 1.485 177.806 176.300 0.035 0.000 1.070 369 M CA 0.889 56.223 55.300 0.056 0.000 1.137 369 M CB -0.386 32.239 32.600 0.042 0.000 1.378 369 M HN 0.806 nan 8.290 nan 0.000 0.426 370 S N -0.066 115.646 115.700 0.020 0.000 2.564 370 S HA 0.081 4.524 4.470 -0.045 0.000 0.278 370 S C 1.032 175.630 174.600 -0.003 0.000 1.333 370 S CA -0.191 58.012 58.200 0.005 0.000 1.048 370 S CB 0.651 63.847 63.200 -0.007 0.000 0.900 370 S HN 0.356 nan 8.310 nan 0.000 0.505 371 K N 2.130 122.528 120.400 -0.005 0.000 2.228 371 K HA 0.015 4.308 4.320 -0.045 0.000 0.202 371 K C 1.402 177.989 176.600 -0.021 0.000 1.051 371 K CA 1.269 57.552 56.287 -0.007 0.000 0.960 371 K CB 0.036 32.536 32.500 0.000 0.000 0.743 371 K HN 0.632 nan 8.250 nan 0.000 0.458 372 T N 0.136 114.673 114.554 -0.029 0.000 3.056 372 T HA 0.106 4.429 4.350 -0.045 0.000 0.243 372 T C 0.361 175.021 174.700 -0.067 0.000 0.995 372 T CA 0.274 62.348 62.100 -0.043 0.000 1.091 372 T CB 0.431 69.278 68.868 -0.034 0.000 0.990 372 T HN 0.001 nan 8.240 nan 0.000 0.464 373 K N 1.336 121.697 120.400 -0.066 0.000 2.139 373 K HA 0.484 4.777 4.320 -0.045 0.000 0.243 373 K C -0.136 176.384 176.600 -0.133 0.000 0.983 373 K CA -0.731 55.498 56.287 -0.098 0.000 0.890 373 K CB 1.347 33.812 32.500 -0.059 0.000 1.090 373 K HN -0.075 nan 8.250 nan 0.000 0.445 374 R N 1.529 121.880 120.500 -0.248 0.000 4.779 374 R HA 0.151 4.464 4.340 -0.045 0.000 0.217 374 R C -0.444 175.786 176.300 -0.118 0.000 1.934 374 R CA 0.108 55.999 56.100 -0.349 0.000 1.623 374 R CB -0.093 29.595 30.300 -1.020 0.000 1.364 374 R HN 0.244 nan 8.270 nan 0.000 0.799 375 M N 0.318 119.902 119.600 -0.026 0.000 2.321 375 M HA 0.380 4.833 4.480 -0.045 0.000 0.315 375 M C 0.542 176.870 176.300 0.046 0.000 1.052 375 M CA -0.483 54.842 55.300 0.042 0.000 0.936 375 M CB 1.573 34.192 32.600 0.031 0.000 1.639 375 M HN 0.497 nan 8.290 nan 0.000 0.433 376 G N 2.772 111.611 108.800 0.066 0.000 2.829 376 G HA2 0.008 3.941 3.960 -0.045 0.000 0.628 376 G HA3 0.008 3.941 3.960 -0.045 0.000 0.628 376 G C -1.218 173.719 174.900 0.062 0.000 1.412 376 G CA -0.590 44.543 45.100 0.054 0.000 0.864 376 G HN 0.742 nan 8.290 nan 0.000 0.544 377 M N 0.276 119.900 119.600 0.040 0.000 2.296 377 M HA 0.631 5.083 4.480 -0.045 0.000 0.268 377 M C -0.046 176.253 176.300 -0.001 0.000 1.048 377 M CA 0.525 55.849 55.300 0.039 0.000 0.966 377 M CB 1.594 34.214 32.600 0.033 0.000 1.912 377 M HN 1.893 nan 8.290 nan 0.000 0.484 378 G N 3.019 111.854 108.800 0.058 0.000 2.417 378 G HA2 0.679 4.612 3.960 -0.045 0.000 0.334 378 G HA3 0.679 4.612 3.960 -0.045 0.000 0.334 378 G C -2.070 172.818 174.900 -0.019 0.000 1.150 378 G CA -0.655 44.432 45.100 -0.022 0.000 0.923 378 G HN 0.758 nan 8.290 nan 0.000 0.485 379 L N 1.034 122.127 121.223 -0.217 0.000 2.307 379 L HA 0.731 5.044 4.340 -0.045 0.000 0.284 379 L C -1.299 175.378 176.870 -0.322 0.000 1.023 379 L CA -0.856 53.901 54.840 -0.140 0.000 0.810 379 L CB 0.807 42.765 42.059 -0.168 0.000 1.231 379 L HN 0.526 nan 8.230 nan 0.000 0.423 380 Y N 3.262 123.571 120.300 0.015 0.000 2.602 380 Y HA 0.798 5.320 4.550 -0.046 0.000 0.342 380 Y C -0.628 175.188 175.900 -0.140 0.000 1.029 380 Y CA -0.815 57.261 58.100 -0.041 0.000 1.080 380 Y CB 2.318 40.761 38.460 -0.028 0.000 1.284 380 Y HN 0.390 nan 8.280 nan 0.000 0.485 381 V N 1.856 121.672 119.914 -0.162 0.000 2.924 381 V HA 0.544 4.637 4.120 -0.045 0.000 0.300 381 V C -1.754 174.074 176.094 -0.443 0.000 1.227 381 V CA -0.749 61.179 62.300 -0.620 0.000 0.954 381 V CB 2.120 33.020 31.823 -1.538 0.000 1.055 381 V HN 0.795 nan 8.190 nan 0.000 0.429 382 K N 4.254 124.380 120.400 -0.458 0.000 2.464 382 K HA 0.647 4.939 4.320 -0.045 0.000 0.253 382 K C -2.075 174.229 176.600 -0.494 0.000 0.933 382 K CA -0.626 55.451 56.287 -0.350 0.000 0.801 382 K CB 2.065 34.484 32.500 -0.135 0.000 1.271 382 K HN 0.662 nan 8.250 nan 0.000 0.430 383 Y N 2.692 122.937 120.300 -0.092 0.000 2.330 383 Y HA 0.230 4.752 4.550 -0.046 0.000 0.336 383 Y C 0.265 176.153 175.900 -0.019 0.000 1.036 383 Y CA 0.048 58.119 58.100 -0.048 0.000 1.125 383 Y CB 1.045 39.483 38.460 -0.037 0.000 1.194 383 Y HN 0.784 nan 8.280 nan 0.000 0.469 384 D N 0.392 120.875 120.400 0.138 0.000 4.160 384 D HA -0.085 4.528 4.640 -0.045 0.000 0.291 384 D C 0.548 176.863 176.300 0.024 0.000 2.226 384 D CA 1.559 55.608 54.000 0.082 0.000 1.157 384 D CB -0.794 40.056 40.800 0.082 0.000 1.020 384 D HN 1.089 nan 8.370 nan 0.000 1.219 385 G N -0.020 108.783 108.800 0.006 0.000 2.681 385 G HA2 0.134 4.067 3.960 -0.045 0.000 0.220 385 G HA3 0.134 4.067 3.960 -0.045 0.000 0.220 385 G C -1.141 173.721 174.900 -0.064 0.000 1.353 385 G CA 0.606 45.691 45.100 -0.025 0.000 0.872 385 G HN 0.917 nan 8.290 nan 0.000 0.557 386 D N -0.122 120.222 120.400 -0.093 0.000 2.575 386 D HA 0.592 5.204 4.640 -0.045 0.000 0.250 386 D C -1.417 174.755 176.300 -0.213 0.000 1.279 386 D CA -1.927 51.974 54.000 -0.165 0.000 0.925 386 D CB 1.848 42.588 40.800 -0.099 0.000 1.261 386 D HN 0.001 nan 8.370 nan 0.000 0.567 387 P HA -0.065 nan 4.420 nan 0.000 0.219 387 P C 1.049 178.212 177.300 -0.228 0.000 1.146 387 P CA 0.792 63.594 63.100 -0.496 0.000 0.808 387 P CB 0.134 31.112 31.700 -1.203 0.000 0.779 388 W N -0.322 120.828 121.300 -0.250 0.000 2.436 388 W HA 0.034 4.666 4.660 -0.046 0.000 0.284 388 W C 2.033 178.496 176.519 -0.092 0.000 1.225 388 W CA 1.919 59.186 57.345 -0.131 0.000 1.271 388 W CB -1.884 27.540 29.460 -0.061 0.000 1.114 388 W HN 0.146 nan 8.180 nan 0.000 0.559 389 T N -4.160 110.467 114.554 0.122 0.000 2.959 389 T HA 0.090 4.413 4.350 -0.045 0.000 0.254 389 T C -0.048 174.658 174.700 0.010 0.000 1.003 389 T CA -0.140 61.998 62.100 0.065 0.000 0.950 389 T CB -0.037 68.872 68.868 0.068 0.000 1.090 389 T HN -0.341 nan 8.240 nan 0.000 0.503 390 D N 2.840 123.225 120.400 -0.025 0.000 2.358 390 D HA 0.309 4.922 4.640 -0.045 0.000 0.258 390 D C 1.103 177.370 176.300 -0.055 0.000 1.223 390 D CA 0.188 54.158 54.000 -0.049 0.000 0.886 390 D CB 1.341 42.096 40.800 -0.076 0.000 1.120 390 D HN 0.429 nan 8.370 nan 0.000 0.482 391 S N 1.064 116.738 115.700 -0.042 0.000 2.535 391 S HA 0.030 4.472 4.470 -0.045 0.000 0.214 391 S C 0.531 175.089 174.600 -0.071 0.000 0.980 391 S CA -0.532 57.641 58.200 -0.045 0.000 0.907 391 S CB 0.249 63.436 63.200 -0.022 0.000 0.790 391 S HN 0.279 nan 8.310 nan 0.000 0.510 392 D N 3.205 123.563 120.400 -0.070 0.000 2.472 392 D HA 0.388 5.000 4.640 -0.045 0.000 0.237 392 D C 0.466 176.700 176.300 -0.110 0.000 1.141 392 D CA 0.476 54.431 54.000 -0.075 0.000 0.875 392 D CB 0.853 41.619 40.800 -0.058 0.000 1.192 392 D HN 0.476 nan 8.370 nan 0.000 0.450 393 A N 2.570 125.324 122.820 -0.111 0.000 2.531 393 A HA 0.090 4.383 4.320 -0.045 0.000 0.236 393 A C -0.003 177.514 177.584 -0.112 0.000 1.062 393 A CA -0.323 51.633 52.037 -0.135 0.000 0.760 393 A CB 0.119 19.058 19.000 -0.101 0.000 0.995 393 A HN 0.417 nan 8.150 nan 0.000 0.501 394 L N 1.638 122.777 121.223 -0.141 0.000 2.416 394 L HA 0.339 4.652 4.340 -0.045 0.000 0.272 394 L C 1.087 177.993 176.870 0.060 0.000 1.161 394 L CA 0.470 55.265 54.840 -0.074 0.000 0.845 394 L CB 0.274 42.251 42.059 -0.137 0.000 1.119 394 L HN 0.773 nan 8.230 nan 0.000 0.464 395 A N 4.182 127.012 122.820 0.017 0.000 2.451 395 A HA 0.283 4.576 4.320 -0.045 0.000 0.266 395 A C -0.122 177.464 177.584 0.003 0.000 1.119 395 A CA -0.460 51.581 52.037 0.007 0.000 0.786 395 A CB -0.268 18.708 19.000 -0.041 0.000 1.061 395 A HN 0.613 nan 8.150 nan 0.000 0.503 396 L N 3.956 125.158 121.223 -0.035 0.000 2.562 396 L HA 0.152 4.465 4.340 -0.045 0.000 0.271 396 L C 1.341 178.068 176.870 -0.238 0.000 1.167 396 L CA 1.213 55.854 54.840 -0.331 0.000 0.917 396 L CB 0.363 42.296 42.059 -0.211 0.000 1.187 396 L HN 0.771 nan 8.230 nan 0.000 0.482 397 S N 3.239 118.772 115.700 -0.278 0.000 2.398 397 S HA 0.489 4.932 4.470 -0.045 0.000 0.220 397 S C 0.630 175.203 174.600 -0.045 0.000 1.046 397 S CA 0.461 58.618 58.200 -0.071 0.000 0.953 397 S CB -0.085 63.161 63.200 0.076 0.000 0.856 397 S HN 0.970 nan 8.310 nan 0.000 0.506 398 G N -0.225 108.503 108.800 -0.121 0.000 2.559 398 G HA2 0.480 4.413 3.960 -0.045 0.000 0.291 398 G HA3 0.480 4.413 3.960 -0.045 0.000 0.291 398 G C -1.875 172.948 174.900 -0.129 0.000 1.424 398 G CA -0.475 44.581 45.100 -0.074 0.000 0.786 398 G HN 0.229 nan 8.290 nan 0.000 0.485 399 V N 1.964 121.838 119.914 -0.066 0.000 2.320 399 V HA 0.209 4.302 4.120 -0.045 0.000 0.265 399 V C 1.212 177.255 176.094 -0.084 0.000 1.048 399 V CA -0.050 62.208 62.300 -0.070 0.000 0.865 399 V CB 0.698 32.508 31.823 -0.022 0.000 1.043 399 V HN 0.768 nan 8.190 nan 0.000 0.474 400 M N 3.671 123.142 119.600 -0.214 0.000 2.288 400 M HA 0.102 4.554 4.480 -0.045 0.000 0.266 400 M C 0.133 176.367 176.300 -0.109 0.000 1.072 400 M CA 1.248 56.302 55.300 -0.410 0.000 1.132 400 M CB 0.304 32.341 32.600 -0.939 0.000 1.386 400 M HN 0.423 nan 8.290 nan 0.000 0.432 401 V N 0.683 120.565 119.914 -0.054 0.000 2.623 401 V HA 0.237 4.330 4.120 -0.045 0.000 0.304 401 V C -0.082 176.019 176.094 0.012 0.000 1.054 401 V CA -1.096 61.212 62.300 0.013 0.000 0.882 401 V CB 1.900 33.748 31.823 0.042 0.000 1.002 401 V HN 0.357 nan 8.190 nan 0.000 0.424 402 S N 4.390 120.097 115.700 0.012 0.000 2.600 402 S HA 0.243 4.686 4.470 -0.045 0.000 0.265 402 S C 1.136 175.750 174.600 0.023 0.000 1.325 402 S CA -0.198 58.009 58.200 0.011 0.000 1.002 402 S CB 0.698 63.898 63.200 0.001 0.000 0.921 402 S HN 0.743 nan 8.310 nan 0.000 0.554 403 M N 0.651 120.264 119.600 0.022 0.000 2.260 403 M HA -0.088 4.365 4.480 -0.045 0.000 0.261 403 M C 1.341 177.658 176.300 0.028 0.000 1.066 403 M CA 1.710 57.026 55.300 0.025 0.000 1.082 403 M CB -0.842 31.770 32.600 0.020 0.000 1.388 403 M HN 0.821 nan 8.290 nan 0.000 0.419 404 E N 0.154 120.368 120.200 0.024 0.000 2.435 404 E HA 0.056 4.379 4.350 -0.045 0.000 0.195 404 E C -0.021 176.600 176.600 0.034 0.000 1.029 404 E CA 0.406 56.821 56.400 0.024 0.000 0.865 404 E CB 0.124 29.832 29.700 0.014 0.000 0.833 404 E HN 0.463 nan 8.360 nan 0.000 0.510 405 E N 0.654 120.879 120.200 0.042 0.000 2.221 405 E HA 0.273 4.596 4.350 -0.045 0.000 0.268 405 E C -2.458 174.198 176.600 0.092 0.000 0.933 405 E CA -2.488 53.946 56.400 0.057 0.000 0.809 405 E CB 1.430 31.156 29.700 0.044 0.000 1.190 405 E HN -0.071 nan 8.360 nan 0.000 0.406 406 P HA 0.160 nan 4.420 nan 0.000 0.276 406 P C -0.406 177.051 177.300 0.261 0.000 1.230 406 P CA -0.314 62.921 63.100 0.226 0.000 0.776 406 P CB 0.702 32.518 31.700 0.194 0.000 0.888 407 G N 2.346 111.341 108.800 0.325 0.000 2.990 407 G HA2 0.391 4.324 3.960 -0.045 0.000 0.300 407 G HA3 0.391 4.324 3.960 -0.045 0.000 0.300 407 G C -0.818 174.294 174.900 0.353 0.000 1.498 407 G CA -0.394 44.872 45.100 0.276 0.000 1.074 407 G HN 0.349 nan 8.290 nan 0.000 0.542 408 W N 0.952 122.325 121.300 0.123 0.000 2.953 408 W HA 0.483 5.117 4.660 -0.043 0.000 0.645 408 W C 0.261 176.993 176.519 0.354 0.000 2.257 408 W CA -0.514 56.949 57.345 0.196 0.000 0.975 408 W CB -0.530 28.998 29.460 0.112 0.000 3.159 408 W HN 0.301 nan 8.180 nan 0.000 0.653 409 Y N 1.853 122.430 120.300 0.463 0.000 2.597 409 Y HA 0.259 4.781 4.550 -0.046 0.000 0.336 409 Y C 0.761 176.889 175.900 0.380 0.000 1.216 409 Y CA -0.859 57.465 58.100 0.374 0.000 1.463 409 Y CB -0.174 38.521 38.460 0.392 0.000 1.303 409 Y HN -0.022 nan 8.280 nan 0.000 0.576 410 S N 3.611 119.575 115.700 0.439 0.000 2.570 410 S HA 0.918 5.360 4.470 -0.045 0.000 0.286 410 S C -1.166 173.674 174.600 0.399 0.000 1.099 410 S CA -0.828 57.567 58.200 0.325 0.000 0.913 410 S CB 2.053 65.357 63.200 0.173 0.000 1.085 410 S HN 0.479 nan 8.310 nan 0.000 0.480 411 F N -1.545 118.588 119.950 0.305 0.000 2.668 411 F HA 0.908 5.407 4.527 -0.046 0.000 0.309 411 F C -0.159 175.852 175.800 0.351 0.000 1.117 411 F CA -1.008 57.180 58.000 0.314 0.000 0.951 411 F CB 0.914 40.127 39.000 0.356 0.000 1.323 411 F HN 0.873 nan 8.300 nan 0.000 0.451 412 G N 0.919 110.008 108.800 0.481 0.000 2.389 412 G HA2 0.708 4.641 3.960 -0.045 0.000 0.328 412 G HA3 0.708 4.641 3.960 -0.045 0.000 0.328 412 G C -1.768 173.472 174.900 0.566 0.000 1.133 412 G CA -0.849 44.457 45.100 0.343 0.000 0.891 412 G HN 1.140 nan 8.290 nan 0.000 0.485 413 F N -1.297 118.816 119.950 0.272 0.000 2.741 413 F HA 0.722 5.224 4.527 -0.042 0.000 0.311 413 F C -1.069 174.839 175.800 0.179 0.000 1.149 413 F CA -1.336 56.830 58.000 0.276 0.000 0.930 413 F CB 1.426 40.660 39.000 0.390 0.000 1.312 413 F HN 0.427 nan 8.300 nan 0.000 0.450 414 E N 2.490 122.853 120.200 0.271 0.000 2.234 414 E HA 0.563 4.886 4.350 -0.045 0.000 0.266 414 E C -1.132 175.593 176.600 0.207 0.000 0.877 414 E CA -0.842 55.617 56.400 0.097 0.000 0.758 414 E CB 3.020 32.788 29.700 0.114 0.000 1.170 414 E HN 0.552 nan 8.360 nan 0.000 0.415 415 I N 2.296 122.928 120.570 0.102 0.000 2.396 415 I HA 0.235 4.378 4.170 -0.045 0.000 0.292 415 I C -0.053 176.107 176.117 0.071 0.000 0.999 415 I CA -0.948 60.438 61.300 0.142 0.000 1.310 415 I CB 0.773 38.845 38.000 0.120 0.000 1.404 415 I HN 0.117 nan 8.210 nan 0.000 0.496 416 K N 4.257 124.700 120.400 0.073 0.000 2.263 416 K HA 0.226 4.519 4.320 -0.045 0.000 0.282 416 K C -0.446 176.168 176.600 0.023 0.000 1.089 416 K CA -0.318 55.993 56.287 0.040 0.000 0.907 416 K CB 0.118 32.639 32.500 0.034 0.000 1.148 416 K HN 0.375 nan 8.250 nan 0.000 0.470 417 D N 1.423 121.829 120.400 0.011 0.000 2.447 417 D HA 0.141 4.754 4.640 -0.045 0.000 0.265 417 D C 0.855 177.158 176.300 0.004 0.000 1.250 417 D CA -0.185 53.817 54.000 0.003 0.000 1.046 417 D CB 0.941 41.736 40.800 -0.008 0.000 1.095 417 D HN 0.236 nan 8.370 nan 0.000 0.555 418 K N -0.345 120.056 120.400 0.000 0.000 2.057 418 K HA -0.083 4.210 4.320 -0.045 0.000 0.207 418 K C 1.114 177.715 176.600 0.003 0.000 1.049 418 K CA 1.325 57.613 56.287 0.001 0.000 0.931 418 K CB 0.136 32.635 32.500 -0.001 0.000 0.714 418 K HN 0.248 nan 8.250 nan 0.000 0.440 419 K N -0.930 119.471 120.400 0.001 0.000 2.477 419 K HA 0.124 4.417 4.320 -0.045 0.000 0.208 419 K C -0.315 176.287 176.600 0.003 0.000 1.117 419 K CA -0.131 56.157 56.287 0.002 0.000 1.039 419 K CB 1.098 33.597 32.500 -0.001 0.000 0.937 419 K HN 0.261 nan 8.250 nan 0.000 0.570 420 c N -1.550 117.052 118.600 0.003 0.000 3.320 420 c HA 0.574 5.117 4.570 -0.045 0.000 0.335 420 c C -1.846 172.246 174.090 0.003 0.000 1.430 420 c CA -1.236 55.096 56.329 0.004 0.000 1.271 420 c CB 1.459 43.969 42.510 0.000 0.000 1.609 420 c HN -0.008 nan 8.230 nan 0.000 0.457 421 D N 0.730 121.132 120.400 0.004 0.000 2.362 421 D HA 0.594 5.207 4.640 -0.045 0.000 0.247 421 D C -0.749 175.534 176.300 -0.029 0.000 1.050 421 D CA -0.166 53.835 54.000 0.003 0.000 0.839 421 D CB 2.143 42.958 40.800 0.024 0.000 1.283 421 D HN 0.555 nan 8.370 nan 0.000 0.477 422 V N 4.300 124.180 119.914 -0.056 0.000 2.333 422 V HA 0.308 4.401 4.120 -0.045 0.000 0.274 422 V C -2.136 173.829 176.094 -0.215 0.000 1.028 422 V CA -1.569 60.647 62.300 -0.141 0.000 0.851 422 V CB 1.276 33.007 31.823 -0.153 0.000 1.000 422 V HN 0.367 nan 8.190 nan 0.000 0.456 423 P HA 0.340 nan 4.420 nan 0.000 0.276 423 P C -0.779 176.164 177.300 -0.595 0.000 1.230 423 P CA -0.186 62.731 63.100 -0.305 0.000 0.776 423 P CB 0.903 32.506 31.700 -0.161 0.000 0.888 424 c N 4.018 122.279 118.600 -0.566 0.000 2.888 424 c HA 0.574 5.117 4.570 -0.045 0.000 0.308 424 c C -0.375 173.516 174.090 -0.333 0.000 1.213 424 c CA -0.520 55.403 56.329 -0.677 0.000 1.461 424 c CB 1.700 43.394 42.510 -1.361 0.000 1.934 424 c HN 0.444 nan 8.230 nan 0.000 0.474 425 I N 2.414 123.003 120.570 0.031 0.000 2.436 425 I HA 0.532 4.675 4.170 -0.045 0.000 0.289 425 I C 0.544 176.673 176.117 0.020 0.000 1.010 425 I CA 0.318 61.656 61.300 0.063 0.000 1.098 425 I CB 1.184 39.257 38.000 0.123 0.000 1.266 425 I HN 0.907 nan 8.210 nan 0.000 0.434 426 G N 6.841 115.425 108.800 -0.360 0.000 2.400 426 G HA2 0.791 4.724 3.960 -0.045 0.000 0.333 426 G HA3 0.791 4.724 3.960 -0.045 0.000 0.333 426 G C -0.822 173.616 174.900 -0.769 0.000 1.143 426 G CA -0.405 44.255 45.100 -0.735 0.000 0.914 426 G HN 0.471 nan 8.290 nan 0.000 0.480 427 I N 0.904 121.388 120.570 -0.144 0.000 2.468 427 I HA 0.226 4.369 4.170 -0.045 0.000 0.285 427 I C -0.079 176.197 176.117 0.264 0.000 1.039 427 I CA -0.630 60.730 61.300 0.101 0.000 1.074 427 I CB 2.391 40.461 38.000 0.117 0.000 1.228 427 I HN 0.523 nan 8.210 nan 0.000 0.436 428 E N 7.805 128.237 120.200 0.386 0.000 2.257 428 E HA 0.306 4.629 4.350 -0.045 0.000 0.278 428 E C -1.040 175.674 176.600 0.190 0.000 1.049 428 E CA -0.294 56.298 56.400 0.321 0.000 0.876 428 E CB 0.780 30.706 29.700 0.376 0.000 1.035 428 E HN 0.539 nan 8.360 nan 0.000 0.419 429 M N 5.069 124.692 119.600 0.037 0.000 2.023 429 M HA 0.237 4.690 4.480 -0.045 0.000 0.325 429 M C -0.972 175.065 176.300 -0.439 0.000 0.963 429 M CA -0.787 54.467 55.300 -0.077 0.000 0.928 429 M CB 1.666 34.254 32.600 -0.020 0.000 1.429 429 M HN 0.211 nan 8.290 nan 0.000 0.404 430 V N 3.552 123.057 119.914 -0.682 0.000 2.498 430 V HA 0.151 4.244 4.120 -0.045 0.000 0.279 430 V C 0.292 175.839 176.094 -0.910 0.000 1.048 430 V CA -0.540 61.099 62.300 -1.102 0.000 0.967 430 V CB 0.611 31.163 31.823 -2.118 0.000 0.988 430 V HN 0.606 nan 8.190 nan 0.000 0.473 431 H N 3.279 122.015 119.070 -0.556 0.000 2.846 431 H HA 0.306 4.834 4.556 -0.047 0.000 0.278 431 H C -0.678 174.235 175.328 -0.690 0.000 1.117 431 H CA -0.486 55.251 56.048 -0.518 0.000 1.406 431 H CB 0.752 30.216 29.762 -0.497 0.000 1.445 431 H HN 0.561 nan 8.280 nan 0.000 0.469 432 D N 2.206 122.395 120.400 -0.352 0.000 2.440 432 D HA 0.254 4.866 4.640 -0.045 0.000 0.239 432 D C 0.779 176.999 176.300 -0.134 0.000 1.084 432 D CA -0.619 53.277 54.000 -0.174 0.000 0.843 432 D CB 1.051 41.904 40.800 0.088 0.000 1.097 432 D HN 0.737 nan 8.370 nan 0.000 0.531 433 G N 2.021 110.702 108.800 -0.197 0.000 3.863 433 G HA2 0.534 4.466 3.960 -0.045 0.000 0.290 433 G HA3 0.534 4.466 3.960 -0.045 0.000 0.290 433 G C 0.701 175.539 174.900 -0.103 0.000 1.018 433 G CA 0.118 45.114 45.100 -0.173 0.000 0.824 433 G HN 0.864 nan 8.290 nan 0.000 0.507 434 G N 1.148 109.921 108.800 -0.045 0.000 2.760 434 G HA2 -0.214 3.718 3.960 -0.045 0.000 0.246 434 G HA3 -0.214 3.718 3.960 -0.045 0.000 0.246 434 G C 0.830 175.689 174.900 -0.069 0.000 1.359 434 G CA 0.092 45.168 45.100 -0.040 0.000 0.861 434 G HN 0.838 nan 8.290 nan 0.000 0.541 435 K N -0.407 119.956 120.400 -0.061 0.000 2.486 435 K HA 0.157 4.450 4.320 -0.045 0.000 0.194 435 K C 1.136 177.725 176.600 -0.017 0.000 1.033 435 K CA 1.603 57.856 56.287 -0.056 0.000 1.004 435 K CB 0.233 32.704 32.500 -0.049 0.000 0.798 435 K HN 0.359 nan 8.250 nan 0.000 0.495 436 E N 1.161 121.353 120.200 -0.014 0.000 2.476 436 E HA 0.043 4.365 4.350 -0.045 0.000 0.191 436 E C 0.058 176.682 176.600 0.040 0.000 1.064 436 E CA 0.285 56.695 56.400 0.017 0.000 0.866 436 E CB 0.688 30.393 29.700 0.009 0.000 0.952 436 E HN 0.327 nan 8.360 nan 0.000 0.492 437 T N -0.775 113.775 114.554 -0.006 0.000 2.645 437 T HA 0.332 4.655 4.350 -0.045 0.000 0.300 437 T C -1.213 173.407 174.700 -0.132 0.000 1.210 437 T CA -0.968 61.110 62.100 -0.037 0.000 1.034 437 T CB 0.576 69.325 68.868 -0.197 0.000 1.537 437 T HN 0.195 nan 8.240 nan 0.000 0.492 438 W N 1.690 122.724 121.300 -0.443 0.000 2.126 438 W HA 0.487 5.122 4.660 -0.041 0.000 0.346 438 W C -0.490 175.911 176.519 -0.197 0.000 1.279 438 W CA -0.413 56.639 57.345 -0.489 0.000 1.259 438 W CB -0.282 28.567 29.460 -1.019 0.000 1.133 438 W HN 0.648 nan 8.180 nan 0.000 0.592 439 H N 1.281 120.334 119.070 -0.028 0.000 3.013 439 H HA 0.338 4.867 4.556 -0.045 0.000 0.326 439 H C -1.291 174.055 175.328 0.031 0.000 0.973 439 H CA 0.063 56.026 56.048 -0.142 0.000 1.369 439 H CB 1.883 31.558 29.762 -0.145 0.000 1.598 439 H HN 0.530 nan 8.280 nan 0.000 0.518 440 S N 2.902 118.468 115.700 -0.223 0.000 2.843 440 S HA 0.875 5.317 4.470 -0.045 0.000 0.301 440 S C -1.658 172.839 174.600 -0.173 0.000 1.206 440 S CA 0.038 58.215 58.200 -0.038 0.000 0.875 440 S CB 1.701 64.974 63.200 0.121 0.000 1.248 440 S HN 0.811 nan 8.310 nan 0.000 0.555 441 A N 0.254 123.088 122.820 0.023 0.000 2.549 441 A HA 0.890 5.183 4.320 -0.045 0.000 0.297 441 A C -0.504 177.148 177.584 0.114 0.000 1.061 441 A CA -0.102 51.841 52.037 -0.157 0.000 0.690 441 A CB 1.130 20.051 19.000 -0.133 0.000 1.287 441 A HN 1.382 nan 8.150 nan 0.000 0.402 442 A N 0.449 123.268 122.820 -0.002 0.000 2.256 442 A HA 0.854 5.147 4.320 -0.045 0.000 0.318 442 A C 0.056 177.731 177.584 0.153 0.000 1.103 442 A CA -0.337 51.801 52.037 0.168 0.000 0.860 442 A CB 0.583 19.690 19.000 0.178 0.000 1.182 442 A HN 0.973 nan 8.150 nan 0.000 0.501 443 T N 1.177 115.846 114.554 0.192 0.000 2.847 443 T HA 0.606 4.929 4.350 -0.045 0.000 0.291 443 T C -0.184 174.601 174.700 0.141 0.000 0.998 443 T CA 0.082 62.305 62.100 0.205 0.000 0.967 443 T CB 1.256 70.249 68.868 0.208 0.000 0.954 443 T HN 1.058 nan 8.240 nan 0.000 0.441 444 A N 3.584 126.506 122.820 0.169 0.000 2.310 444 A HA 0.832 5.125 4.320 -0.045 0.000 0.299 444 A C -0.517 177.192 177.584 0.208 0.000 1.147 444 A CA -0.558 51.589 52.037 0.184 0.000 0.818 444 A CB 0.113 19.267 19.000 0.255 0.000 1.096 444 A HN 0.771 nan 8.150 nan 0.000 0.495 445 I N 1.330 122.008 120.570 0.180 0.000 2.498 445 I HA 0.407 4.550 4.170 -0.045 0.000 0.290 445 I C -1.145 175.043 176.117 0.118 0.000 1.032 445 I CA 0.028 61.456 61.300 0.213 0.000 1.073 445 I CB 1.707 39.830 38.000 0.204 0.000 1.251 445 I HN 0.622 nan 8.210 nan 0.000 0.426 446 Y N 4.046 124.394 120.300 0.080 0.000 2.409 446 Y HA 0.655 5.179 4.550 -0.045 0.000 0.343 446 Y C -0.286 175.557 175.900 -0.096 0.000 0.973 446 Y CA -0.492 57.652 58.100 0.073 0.000 1.064 446 Y CB 2.009 40.593 38.460 0.206 0.000 1.207 446 Y HN 0.493 nan 8.280 nan 0.000 0.452 447 c N 2.906 121.361 118.600 -0.241 0.000 2.779 447 c HA 0.476 5.019 4.570 -0.045 0.000 0.314 447 c C -0.439 172.998 174.090 -1.088 0.000 1.231 447 c CA -1.142 54.762 56.329 -0.709 0.000 1.652 447 c CB 1.717 43.973 42.510 -0.423 0.000 2.198 447 c HN 0.754 nan 8.230 nan 0.000 0.483 448 L N 3.990 124.314 121.223 -1.498 0.000 2.477 448 L HA 0.469 4.782 4.340 -0.045 0.000 0.272 448 L C -0.097 176.507 176.870 -0.443 0.000 1.157 448 L CA 1.137 55.388 54.840 -0.981 0.000 0.889 448 L CB -0.103 41.481 42.059 -0.791 0.000 1.158 448 L HN 0.766 nan 8.230 nan 0.000 0.473 449 M N 4.585 124.031 119.600 -0.256 0.000 2.255 449 M HA 0.684 5.137 4.480 -0.045 0.000 0.275 449 M C 0.139 176.402 176.300 -0.062 0.000 1.050 449 M CA -0.177 55.039 55.300 -0.140 0.000 0.978 449 M CB 1.285 33.807 32.600 -0.130 0.000 1.761 449 M HN 0.758 nan 8.290 nan 0.000 0.479 450 G N 2.825 111.602 108.800 -0.037 0.000 2.645 450 G HA2 -0.162 3.771 3.960 -0.045 0.000 0.246 450 G HA3 -0.162 3.771 3.960 -0.045 0.000 0.246 450 G C -0.419 174.497 174.900 0.026 0.000 1.322 450 G CA 0.032 45.129 45.100 -0.006 0.000 0.898 450 G HN 1.584 nan 8.290 nan 0.000 0.573 451 S N -1.055 114.665 115.700 0.033 0.000 2.748 451 S HA 0.985 5.427 4.470 -0.045 0.000 0.299 451 S C 1.248 175.886 174.600 0.063 0.000 1.119 451 S CA 0.640 58.874 58.200 0.056 0.000 0.997 451 S CB 1.379 64.603 63.200 0.041 0.000 1.223 451 S HN 3.003 nan 8.310 nan 0.000 0.541 452 G N 0.078 108.921 108.800 0.071 0.000 2.488 452 G HA2 0.025 3.958 3.960 -0.045 0.000 0.237 452 G HA3 0.025 3.958 3.960 -0.045 0.000 0.237 452 G C -1.165 173.795 174.900 0.101 0.000 1.209 452 G CA 0.071 45.213 45.100 0.070 0.000 0.929 452 G HN 1.293 nan 8.290 nan 0.000 0.578 453 Q N -0.461 119.395 119.800 0.094 0.000 2.423 453 Q HA 0.697 5.010 4.340 -0.045 0.000 0.278 453 Q C -0.208 175.866 176.000 0.123 0.000 1.097 453 Q CA -1.095 54.776 55.803 0.115 0.000 0.809 453 Q CB 2.427 31.219 28.738 0.090 0.000 1.391 453 Q HN 1.220 nan 8.270 nan 0.000 0.428 454 L N 1.779 123.094 121.223 0.155 0.000 2.578 454 L HA -0.146 4.167 4.340 -0.045 0.000 0.279 454 L C -0.027 176.944 176.870 0.169 0.000 1.227 454 L CA 0.071 55.022 54.840 0.185 0.000 0.900 454 L CB 0.312 42.488 42.059 0.196 0.000 1.144 454 L HN 0.614 nan 8.230 nan 0.000 0.496 455 L N 4.995 126.335 121.223 0.195 0.000 2.547 455 L HA 0.280 4.593 4.340 -0.045 0.000 0.218 455 L C -0.281 176.781 176.870 0.321 0.000 1.048 455 L CA 0.673 55.615 54.840 0.170 0.000 0.859 455 L CB -0.246 41.846 42.059 0.055 0.000 1.128 455 L HN 0.569 nan 8.230 nan 0.000 0.483 456 W N 1.001 122.379 121.300 0.130 0.000 3.032 456 W HA 0.356 4.988 4.660 -0.047 0.000 0.335 456 W C -0.390 176.254 176.519 0.209 0.000 1.154 456 W CA -1.632 55.788 57.345 0.125 0.000 1.204 456 W CB 1.210 30.716 29.460 0.077 0.000 1.416 456 W HN 0.040 nan 8.180 nan 0.000 0.521 457 D N 0.544 121.044 120.400 0.166 0.000 2.466 457 D HA 0.548 5.161 4.640 -0.045 0.000 0.262 457 D C -0.823 175.508 176.300 0.053 0.000 1.177 457 D CA -0.237 53.837 54.000 0.122 0.000 1.035 457 D CB 1.483 42.285 40.800 0.004 0.000 1.105 457 D HN 0.095 nan 8.370 nan 0.000 0.551 458 T N -0.197 114.419 114.554 0.104 0.000 2.848 458 T HA 0.482 4.805 4.350 -0.045 0.000 0.285 458 T C -0.223 174.489 174.700 0.021 0.000 0.995 458 T CA -0.767 61.377 62.100 0.074 0.000 0.970 458 T CB 1.370 70.364 68.868 0.211 0.000 0.976 458 T HN 0.486 nan 8.240 nan 0.000 0.441 459 V N 0.835 120.733 119.914 -0.026 0.000 2.715 459 V HA 0.713 4.805 4.120 -0.045 0.000 0.310 459 V C 1.194 177.300 176.094 0.020 0.000 1.054 459 V CA -0.440 61.852 62.300 -0.013 0.000 0.928 459 V CB 1.383 33.171 31.823 -0.058 0.000 1.007 459 V HN 0.940 nan 8.190 nan 0.000 0.437 460 T N -0.753 113.836 114.554 0.059 0.000 2.942 460 T HA 0.230 4.553 4.350 -0.045 0.000 0.265 460 T C 1.689 176.422 174.700 0.054 0.000 1.062 460 T CA 1.496 63.658 62.100 0.105 0.000 1.139 460 T CB -0.378 68.649 68.868 0.265 0.000 0.883 460 T HN 2.548 nan 8.240 nan 0.000 0.468 461 G N 0.632 109.448 108.800 0.026 0.000 2.184 461 G HA2 -0.228 3.705 3.960 -0.045 0.000 0.264 461 G HA3 -0.228 3.705 3.960 -0.045 0.000 0.264 461 G C 0.118 175.004 174.900 -0.022 0.000 0.975 461 G CA 0.121 45.214 45.100 -0.013 0.000 0.642 461 G HN 0.760 nan 8.290 nan 0.000 0.536 462 V N 1.421 121.337 119.914 0.004 0.000 2.488 462 V HA 0.470 4.563 4.120 -0.045 0.000 0.277 462 V C 0.114 176.202 176.094 -0.009 0.000 1.046 462 V CA -0.138 62.140 62.300 -0.036 0.000 0.986 462 V CB 1.729 33.463 31.823 -0.148 0.000 0.989 462 V HN 0.369 nan 8.190 nan 0.000 0.475 463 D N 4.659 125.057 120.400 -0.003 0.000 2.349 463 D HA 0.331 4.944 4.640 -0.045 0.000 0.232 463 D C 0.615 176.947 176.300 0.052 0.000 1.071 463 D CA -0.407 53.602 54.000 0.014 0.000 0.832 463 D CB 1.636 42.443 40.800 0.011 0.000 1.086 463 D HN 0.459 nan 8.370 nan 0.000 0.504 464 M N 2.486 122.105 119.600 0.031 0.000 2.562 464 M HA 0.025 4.478 4.480 -0.045 0.000 0.257 464 M C 1.707 178.070 176.300 0.105 0.000 1.099 464 M CA 0.313 55.649 55.300 0.061 0.000 1.099 464 M CB 0.248 32.723 32.600 -0.208 0.000 1.427 464 M HN 0.501 nan 8.290 nan 0.000 0.489 465 A N 0.472 123.330 122.820 0.064 0.000 2.119 465 A HA 0.112 4.404 4.320 -0.045 0.000 0.217 465 A C 1.157 178.800 177.584 0.098 0.000 1.153 465 A CA 0.580 52.660 52.037 0.071 0.000 0.692 465 A CB -0.284 18.740 19.000 0.039 0.000 0.799 465 A HN 0.358 nan 8.150 nan 0.000 0.458 466 L N 0.000 121.286 121.223 0.105 0.000 2.949 466 L HA 0.000 4.313 4.340 -0.045 0.000 0.249 466 L CA 0.000 54.886 54.840 0.077 0.000 0.813 466 L CB 0.000 42.086 42.059 0.045 0.000 0.961 466 L HN 0.000 nan 8.230 nan 0.000 0.502