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_A 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 0.000 177.181 177.300 -0.198 0.000 1.155 78 P CA 0.000 63.035 63.100 -0.109 0.000 0.800 78 P CB 0.000 31.646 31.700 -0.089 0.000 0.726 79 E N 0.202 120.295 120.200 -0.178 0.000 2.281 79 E HA 0.578 4.901 4.350 -0.046 0.000 0.262 79 E C -0.893 175.578 176.600 -0.215 0.000 0.933 79 E CA -0.507 55.737 56.400 -0.260 0.000 0.809 79 E CB 0.779 30.420 29.700 -0.099 0.000 1.242 79 E HN 0.405 nan 8.360 nan 0.000 0.418 80 W N 1.224 122.496 121.300 -0.047 0.000 2.209 80 W HA 0.135 4.766 4.660 -0.047 0.000 0.344 80 W C 0.563 176.941 176.519 -0.236 0.000 1.285 80 W CA -0.377 56.864 57.345 -0.173 0.000 1.267 80 W CB 0.311 29.603 29.460 -0.280 0.000 1.167 80 W HN 0.328 nan 8.180 nan 0.000 0.574 81 T N -0.199 114.342 114.554 -0.022 0.000 2.934 81 T HA 0.593 4.916 4.350 -0.046 0.000 0.283 81 T C -1.189 173.262 174.700 -0.414 0.000 1.005 81 T CA -0.695 61.346 62.100 -0.099 0.000 1.041 81 T CB 1.153 70.019 68.868 -0.003 0.000 1.042 81 T HN 0.303 nan 8.240 nan 0.000 0.505 82 Y N 0.098 120.356 120.300 -0.069 0.000 2.534 82 Y HA 0.496 5.019 4.550 -0.045 0.000 0.345 82 Y C -2.357 173.388 175.900 -0.258 0.000 1.031 82 Y CA -2.545 55.436 58.100 -0.198 0.000 1.022 82 Y CB 1.843 40.226 38.460 -0.128 0.000 1.292 82 Y HN 0.536 nan 8.280 nan 0.000 0.459 83 P HA 0.206 nan 4.420 nan 0.000 0.267 83 P C -0.908 176.345 177.300 -0.078 0.000 1.200 83 P CA 0.015 62.973 63.100 -0.237 0.000 0.772 83 P CB 1.218 32.673 31.700 -0.407 0.000 0.855 84 R N 0.831 121.315 120.500 -0.028 0.000 2.950 84 R HA 0.557 4.869 4.340 -0.046 0.000 0.253 84 R C -0.318 175.986 176.300 0.006 0.000 1.168 84 R CA -1.277 54.818 56.100 -0.008 0.000 1.014 84 R CB 0.106 30.409 30.300 0.004 0.000 1.228 84 R HN 0.217 nan 8.270 nan 0.000 0.487 85 L N 0.977 122.206 121.223 0.009 0.000 2.514 85 L HA 0.039 4.351 4.340 -0.046 0.000 0.280 85 L C 0.028 176.915 176.870 0.029 0.000 1.223 85 L CA 0.966 55.820 54.840 0.023 0.000 0.864 85 L CB 0.444 42.515 42.059 0.019 0.000 1.118 85 L HN 0.574 nan 8.230 nan 0.000 0.494 86 S N 0.803 116.531 115.700 0.046 0.000 2.603 86 S HA 0.236 4.678 4.470 -0.046 0.000 0.268 86 S C -0.083 174.532 174.600 0.024 0.000 1.317 86 S CA -0.968 57.256 58.200 0.039 0.000 1.012 86 S CB 0.573 63.814 63.200 0.068 0.000 0.926 86 S HN 0.668 nan 8.310 nan 0.000 0.539 87 c N 3.148 121.748 118.600 -0.000 0.000 2.689 87 c HA 0.281 4.823 4.570 -0.046 0.000 0.409 87 c C -1.752 172.338 174.090 0.000 0.000 1.293 87 c CA -1.063 55.261 56.329 -0.010 0.000 2.136 87 c CB -1.017 41.472 42.510 -0.035 0.000 2.719 87 c HN 0.612 nan 8.230 nan 0.000 0.644 88 P HA 0.429 nan 4.420 nan 0.000 0.268 88 P C -0.002 177.304 177.300 0.009 0.000 1.208 88 P CA 1.014 64.124 63.100 0.016 0.000 0.777 88 P CB 0.283 31.988 31.700 0.008 0.000 0.875 89 G N -0.291 108.533 108.800 0.041 0.000 2.343 89 G HA2 0.331 4.264 3.960 -0.046 0.000 0.298 89 G HA3 0.331 4.264 3.960 -0.046 0.000 0.298 89 G C -0.252 174.730 174.900 0.137 0.000 1.644 89 G CA -0.028 45.099 45.100 0.045 0.000 0.958 89 G HN 0.478 nan 8.290 nan 0.000 0.702 90 S N -1.300 114.502 115.700 0.171 0.000 2.780 90 S HA 0.637 5.079 4.470 -0.046 0.000 0.248 90 S C 0.390 175.250 174.600 0.433 0.000 1.036 90 S CA 0.720 59.104 58.200 0.306 0.000 1.061 90 S CB 1.084 64.397 63.200 0.189 0.000 1.037 90 S HN 1.594 nan 8.310 nan 0.000 0.584 91 T N 0.866 115.597 114.554 0.294 0.000 2.942 91 T HA 0.617 4.939 4.350 -0.046 0.000 0.327 91 T C -1.939 172.854 174.700 0.156 0.000 1.360 91 T CA -0.420 61.865 62.100 0.308 0.000 1.055 91 T CB 0.763 69.777 68.868 0.243 0.000 1.261 91 T HN 0.088 nan 8.240 nan 0.000 0.485 92 F N 2.923 122.765 119.950 -0.179 0.000 2.371 92 F HA 0.675 5.175 4.527 -0.046 0.000 0.329 92 F C 0.814 176.641 175.800 0.045 0.000 1.107 92 F CA -0.370 57.533 58.000 -0.162 0.000 1.137 92 F CB 1.331 40.208 39.000 -0.204 0.000 1.214 92 F HN 0.366 nan 8.300 nan 0.000 0.536 93 Q N 0.828 120.726 119.800 0.162 0.000 2.456 93 Q HA 0.229 4.541 4.340 -0.046 0.000 0.283 93 Q C -0.953 175.002 176.000 -0.075 0.000 1.084 93 Q CA -1.173 54.709 55.803 0.132 0.000 0.801 93 Q CB 2.487 31.235 28.738 0.017 0.000 1.434 93 Q HN 0.543 nan 8.270 nan 0.000 0.419 94 K N 0.466 120.715 120.400 -0.252 0.000 2.447 94 K HA 0.263 4.555 4.320 -0.046 0.000 0.281 94 K C 0.102 176.469 176.600 -0.389 0.000 1.031 94 K CA 0.554 56.358 56.287 -0.805 0.000 1.019 94 K CB 0.444 32.731 32.500 -0.356 0.000 0.918 94 K HN 0.698 nan 8.250 nan 0.000 0.476 95 A N 4.787 127.369 122.820 -0.397 0.000 1.983 95 A HA 0.228 4.520 4.320 -0.046 0.000 0.207 95 A C -0.248 177.275 177.584 -0.102 0.000 1.412 95 A CA 0.180 52.110 52.037 -0.178 0.000 0.750 95 A CB 0.219 19.143 19.000 -0.128 0.000 1.047 95 A HN 0.596 nan 8.150 nan 0.000 0.504 96 L N -1.034 120.136 121.223 -0.089 0.000 2.545 96 L HA 0.677 4.989 4.340 -0.046 0.000 0.258 96 L C -1.903 174.960 176.870 -0.012 0.000 0.942 96 L CA -0.548 54.275 54.840 -0.030 0.000 0.855 96 L CB 2.035 44.090 42.059 -0.007 0.000 1.374 96 L HN 0.273 nan 8.230 nan 0.000 0.411 97 L N 5.256 126.485 121.223 0.010 0.000 2.307 97 L HA 0.698 5.010 4.340 -0.046 0.000 0.284 97 L C -1.276 175.619 176.870 0.041 0.000 1.023 97 L CA -0.216 54.646 54.840 0.036 0.000 0.810 97 L CB 1.436 43.522 42.059 0.044 0.000 1.231 97 L HN 0.487 nan 8.230 nan 0.000 0.423 98 I N 4.424 125.022 120.570 0.046 0.000 2.371 98 I HA 0.262 4.405 4.170 -0.046 0.000 0.282 98 I C 0.057 176.250 176.117 0.125 0.000 1.031 98 I CA -0.034 61.310 61.300 0.074 0.000 1.180 98 I CB 0.705 38.727 38.000 0.036 0.000 1.336 98 I HN 0.684 nan 8.210 nan 0.000 0.467 99 S N 8.558 124.326 115.700 0.113 0.000 2.426 99 S HA 0.454 4.897 4.470 -0.046 0.000 0.236 99 S C -1.666 172.967 174.600 0.055 0.000 1.368 99 S CA -1.258 57.012 58.200 0.116 0.000 1.154 99 S CB 0.752 63.994 63.200 0.070 0.000 1.037 99 S HN 0.271 nan 8.310 nan 0.000 0.481 100 P HA -0.041 nan 4.420 nan 0.000 0.221 100 P C 0.869 178.024 177.300 -0.241 0.000 1.150 100 P CA 0.901 63.976 63.100 -0.041 0.000 0.800 100 P CB -0.017 31.565 31.700 -0.198 0.000 0.787 101 H N -0.986 118.042 119.070 -0.071 0.000 2.556 101 H HA 0.159 4.690 4.556 -0.042 0.000 0.268 101 H C 1.685 176.828 175.328 -0.310 0.000 0.996 101 H CA 0.431 56.331 56.048 -0.246 0.000 1.157 101 H CB -0.002 29.526 29.762 -0.389 0.000 1.355 101 H HN 0.044 nan 8.280 nan 0.000 0.597 102 R N 0.498 120.772 120.500 -0.377 0.000 2.249 102 R HA -0.093 4.220 4.340 -0.046 0.000 0.230 102 R C 0.523 176.359 176.300 -0.772 0.000 1.121 102 R CA 0.692 56.403 56.100 -0.648 0.000 0.997 102 R CB -0.286 29.460 30.300 -0.923 0.000 0.867 102 R HN 0.317 nan 8.270 nan 0.000 0.465 103 F N -2.061 117.834 119.950 -0.092 0.000 2.688 103 F HA 0.327 4.834 4.527 -0.033 0.000 0.310 103 F C 1.688 177.419 175.800 -0.116 0.000 1.098 103 F CA -0.325 57.619 58.000 -0.094 0.000 1.228 103 F CB 0.312 39.254 39.000 -0.096 0.000 1.042 103 F HN -0.126 nan 8.300 nan 0.000 0.557 104 G N 0.096 108.866 108.800 -0.050 0.000 3.448 104 G HA2 0.160 4.092 3.960 -0.046 0.000 0.261 104 G HA3 0.160 4.092 3.960 -0.046 0.000 0.261 104 G C 0.046 174.894 174.900 -0.087 0.000 1.173 104 G CA -0.254 44.784 45.100 -0.104 0.000 0.835 104 G HN 0.179 nan 8.290 nan 0.000 0.534 105 E N -0.342 119.838 120.200 -0.033 0.000 2.404 105 E HA 0.261 4.583 4.350 -0.046 0.000 0.261 105 E C 1.325 177.930 176.600 0.008 0.000 1.074 105 E CA 0.008 56.404 56.400 -0.007 0.000 0.917 105 E CB 0.659 30.363 29.700 0.007 0.000 0.965 105 E HN -0.015 nan 8.360 nan 0.000 0.433 106 T N 1.965 116.533 114.554 0.024 0.000 2.759 106 T HA -0.146 4.177 4.350 -0.046 0.000 0.269 106 T C 1.219 175.930 174.700 0.018 0.000 1.042 106 T CA 1.015 63.131 62.100 0.026 0.000 1.140 106 T CB -0.003 68.888 68.868 0.039 0.000 0.864 106 T HN 0.282 nan 8.240 nan 0.000 0.455 107 K N 1.130 121.541 120.400 0.020 0.000 2.439 107 K HA 0.122 4.414 4.320 -0.046 0.000 0.197 107 K C 1.379 177.990 176.600 0.018 0.000 1.041 107 K CA 0.117 56.414 56.287 0.017 0.000 0.970 107 K CB -0.417 32.094 32.500 0.018 0.000 0.773 107 K HN 0.413 nan 8.250 nan 0.000 0.479 108 G N 0.918 109.732 108.800 0.022 0.000 2.543 108 G HA2 0.109 4.041 3.960 -0.046 0.000 0.290 108 G HA3 0.109 4.041 3.960 -0.046 0.000 0.290 108 G C 0.131 175.040 174.900 0.015 0.000 1.310 108 G CA -0.464 44.654 45.100 0.030 0.000 1.025 108 G HN 0.107 nan 8.290 nan 0.000 0.502 109 N N -0.508 118.198 118.700 0.011 0.000 2.451 109 N HA 0.216 4.929 4.740 -0.046 0.000 0.271 109 N C -0.418 175.080 175.510 -0.021 0.000 1.410 109 N CA -0.173 52.872 53.050 -0.008 0.000 0.884 109 N CB 1.183 39.661 38.487 -0.016 0.000 1.332 109 N HN 0.250 nan 8.380 nan 0.000 0.498 110 S N -0.047 115.647 115.700 -0.011 0.000 2.704 110 S HA 0.772 5.214 4.470 -0.046 0.000 0.305 110 S C 0.107 174.690 174.600 -0.029 0.000 1.107 110 S CA -0.673 57.508 58.200 -0.031 0.000 0.993 110 S CB 2.266 65.454 63.200 -0.019 0.000 1.110 110 S HN 0.219 nan 8.310 nan 0.000 0.534 111 A N 2.345 125.137 122.820 -0.046 0.000 3.355 111 A HA 0.478 4.771 4.320 -0.046 0.000 0.290 111 A C -2.859 174.685 177.584 -0.067 0.000 0.973 111 A CA -1.373 50.640 52.037 -0.041 0.000 0.933 111 A CB -0.053 18.932 19.000 -0.026 0.000 1.138 111 A HN 0.471 nan 8.150 nan 0.000 0.490 112 P HA 0.136 nan 4.420 nan 0.000 0.267 112 P C -0.054 177.157 177.300 -0.149 0.000 1.205 112 P CA 0.386 63.362 63.100 -0.207 0.000 0.765 112 P CB 0.850 32.283 31.700 -0.444 0.000 0.828 113 L N 3.919 125.081 121.223 -0.103 0.000 2.439 113 L HA 0.220 4.532 4.340 -0.046 0.000 0.269 113 L C 1.084 178.023 176.870 0.114 0.000 1.179 113 L CA -0.549 54.288 54.840 -0.005 0.000 0.828 113 L CB 0.132 42.146 42.059 -0.075 0.000 1.106 113 L HN 0.281 nan 8.230 nan 0.000 0.467 114 I N 4.196 124.888 120.570 0.203 0.000 2.396 114 I HA 0.196 4.338 4.170 -0.046 0.000 0.289 114 I C 0.005 176.265 176.117 0.238 0.000 1.056 114 I CA -0.012 61.466 61.300 0.297 0.000 1.365 114 I CB 0.660 38.860 38.000 0.333 0.000 1.407 114 I HN 0.435 nan 8.210 nan 0.000 0.509 115 I N 4.614 125.314 120.570 0.217 0.000 3.343 115 I HA 0.755 4.897 4.170 -0.046 0.000 0.315 115 I C -0.558 175.623 176.117 0.107 0.000 1.153 115 I CA -0.760 60.610 61.300 0.116 0.000 0.952 115 I CB 1.996 40.007 38.000 0.019 0.000 1.287 115 I HN 0.437 nan 8.210 nan 0.000 0.472 116 R N -0.152 120.383 120.500 0.059 0.000 2.756 116 R HA 0.354 4.666 4.340 -0.046 0.000 0.273 116 R C -1.203 175.129 176.300 0.053 0.000 1.030 116 R CA -0.908 55.208 56.100 0.027 0.000 0.887 116 R CB 1.459 31.784 30.300 0.041 0.000 1.274 116 R HN 0.790 nan 8.270 nan 0.000 0.461 117 E N 0.182 120.410 120.200 0.047 0.000 2.297 117 E HA -0.155 4.167 4.350 -0.046 0.000 0.228 117 E C -2.474 174.263 176.600 0.229 0.000 1.213 117 E CA 0.551 57.052 56.400 0.169 0.000 0.712 117 E CB -1.092 28.737 29.700 0.214 0.000 1.202 117 E HN 0.248 nan 8.360 nan 0.000 0.376 118 P HA 0.255 nan 4.420 nan 0.000 0.272 118 P C -0.253 177.003 177.300 -0.073 0.000 1.223 118 P CA -0.008 63.144 63.100 0.086 0.000 0.784 118 P CB 0.466 32.308 31.700 0.237 0.000 0.923 119 F N -0.651 119.066 119.950 -0.388 0.000 2.741 119 F HA 0.717 5.220 4.527 -0.040 0.000 0.313 119 F C -1.600 173.994 175.800 -0.342 0.000 1.153 119 F CA -1.376 56.000 58.000 -1.039 0.000 0.931 119 F CB 0.901 39.510 39.000 -0.652 0.000 1.335 119 F HN 0.049 nan 8.300 nan 0.000 0.460 120 I N 1.791 122.273 120.570 -0.146 0.000 2.545 120 I HA 0.789 4.931 4.170 -0.046 0.000 0.292 120 I C -0.791 175.474 176.117 0.246 0.000 1.040 120 I CA -1.170 60.095 61.300 -0.057 0.000 1.068 120 I CB 2.030 39.645 38.000 -0.641 0.000 1.251 120 I HN 0.973 nan 8.210 nan 0.000 0.424 121 A N 4.783 127.864 122.820 0.435 0.000 2.393 121 A HA 0.797 5.089 4.320 -0.046 0.000 0.306 121 A C -1.147 176.797 177.584 0.600 0.000 1.050 121 A CA -0.414 51.965 52.037 0.571 0.000 0.724 121 A CB 1.358 20.778 19.000 0.701 0.000 1.248 121 A HN 0.770 nan 8.150 nan 0.000 0.424 122 c N 1.047 119.910 118.600 0.439 0.000 2.529 122 c HA 0.955 5.497 4.570 -0.046 0.000 0.329 122 c C 1.098 175.239 174.090 0.084 0.000 1.194 122 c CA 0.010 56.534 56.329 0.325 0.000 1.779 122 c CB 1.356 44.031 42.510 0.276 0.000 2.322 122 c HN 1.176 nan 8.230 nan 0.000 0.500 123 G N 1.065 109.803 108.800 -0.103 0.000 3.175 123 G HA2 0.635 4.568 3.960 -0.046 0.000 0.255 123 G HA3 0.635 4.568 3.960 -0.046 0.000 0.255 123 G C -2.074 172.696 174.900 -0.217 0.000 1.352 123 G CA -0.547 44.296 45.100 -0.427 0.000 1.037 123 G HN 0.403 nan 8.290 nan 0.000 0.556 124 P HA 0.020 nan 4.420 nan 0.000 0.229 124 P C 0.766 178.029 177.300 -0.062 0.000 1.160 124 P CA 1.219 64.261 63.100 -0.097 0.000 0.777 124 P CB 0.226 31.883 31.700 -0.071 0.000 0.814 125 K N -2.022 118.332 120.400 -0.077 0.000 2.502 125 K HA 0.291 4.584 4.320 -0.046 0.000 0.211 125 K C 0.672 177.285 176.600 0.021 0.000 1.259 125 K CA -0.263 56.013 56.287 -0.018 0.000 0.983 125 K CB 0.890 33.384 32.500 -0.010 0.000 1.054 125 K HN -0.077 nan 8.250 nan 0.000 0.572 126 E N 0.522 120.750 120.200 0.047 0.000 2.356 126 E HA 0.368 4.690 4.350 -0.046 0.000 0.275 126 E C -1.548 175.167 176.600 0.193 0.000 0.904 126 E CA -1.048 55.421 56.400 0.115 0.000 0.757 126 E CB 2.282 32.076 29.700 0.156 0.000 1.232 126 E HN 0.234 nan 8.360 nan 0.000 0.442 127 c N 3.253 121.945 118.600 0.153 0.000 2.322 127 c HA 0.473 5.016 4.570 -0.046 0.000 0.324 127 c C -0.287 173.836 174.090 0.056 0.000 1.284 127 c CA -0.748 55.687 56.329 0.176 0.000 1.606 127 c CB 0.293 42.874 42.510 0.118 0.000 2.251 127 c HN 0.552 nan 8.230 nan 0.000 0.502 128 K N 1.830 122.242 120.400 0.020 0.000 2.185 128 K HA 0.262 4.554 4.320 -0.046 0.000 0.269 128 K C -0.158 176.221 176.600 -0.369 0.000 0.987 128 K CA -0.236 55.831 56.287 -0.368 0.000 0.865 128 K CB 0.841 32.791 32.500 -0.916 0.000 1.090 128 K HN 0.806 nan 8.250 nan 0.000 0.450 129 H N 4.419 123.184 119.070 -0.509 0.000 2.782 129 H HA 0.151 4.678 4.556 -0.049 0.000 0.285 129 H C -0.968 173.974 175.328 -0.643 0.000 1.093 129 H CA -0.623 55.163 56.048 -0.436 0.000 1.410 129 H CB 0.233 29.835 29.762 -0.268 0.000 1.439 129 H HN 0.354 nan 8.280 nan 0.000 0.469 130 F N 3.091 122.673 119.950 -0.613 0.000 2.399 130 F HA 0.584 5.090 4.527 -0.035 0.000 0.328 130 F C 0.400 175.747 175.800 -0.756 0.000 1.084 130 F CA -0.151 57.354 58.000 -0.824 0.000 1.053 130 F CB 1.746 39.873 39.000 -1.454 0.000 1.209 130 F HN 0.616 nan 8.300 nan 0.000 0.502 131 A N 1.651 124.278 122.820 -0.322 0.000 2.581 131 A HA 0.771 5.063 4.320 -0.046 0.000 0.290 131 A C -1.924 175.619 177.584 -0.069 0.000 1.119 131 A CA -0.805 51.125 52.037 -0.177 0.000 0.670 131 A CB 1.214 20.076 19.000 -0.229 0.000 1.280 131 A HN 0.663 nan 8.150 nan 0.000 0.425 132 L N 1.378 122.599 121.223 -0.003 0.000 2.265 132 L HA 0.541 4.853 4.340 -0.046 0.000 0.289 132 L C 0.355 177.190 176.870 -0.058 0.000 1.033 132 L CA -0.354 54.487 54.840 0.001 0.000 0.814 132 L CB 1.595 43.692 42.059 0.063 0.000 1.203 132 L HN 0.794 nan 8.230 nan 0.000 0.423 133 T N 0.450 114.954 114.554 -0.084 0.000 2.929 133 T HA 0.252 4.575 4.350 -0.046 0.000 0.284 133 T C 0.780 175.469 174.700 -0.017 0.000 1.014 133 T CA -0.435 61.630 62.100 -0.060 0.000 1.051 133 T CB 0.707 69.488 68.868 -0.145 0.000 1.028 133 T HN 0.511 nan 8.240 nan 0.000 0.485 134 H N 3.259 122.445 119.070 0.192 0.000 2.547 134 H HA 0.057 4.585 4.556 -0.046 0.000 0.274 134 H C -0.130 175.388 175.328 0.316 0.000 1.024 134 H CA 0.175 56.372 56.048 0.249 0.000 1.155 134 H CB -0.358 29.540 29.762 0.227 0.000 1.344 134 H HN 0.824 nan 8.280 nan 0.000 0.598 135 Y N -0.289 120.143 120.300 0.220 0.000 3.589 135 Y HA -0.253 4.273 4.550 -0.042 0.000 0.218 135 Y C -0.070 175.918 175.900 0.147 0.000 1.234 135 Y CA 0.355 58.570 58.100 0.192 0.000 1.576 135 Y CB -1.349 37.178 38.460 0.112 0.000 1.487 135 Y HN 0.391 nan 8.280 nan 0.000 0.616 136 A N -0.127 122.876 122.820 0.305 0.000 2.515 136 A HA 0.985 5.278 4.320 -0.046 0.000 0.298 136 A C -0.732 177.006 177.584 0.257 0.000 1.059 136 A CA -0.121 52.103 52.037 0.313 0.000 0.698 136 A CB 1.333 20.564 19.000 0.385 0.000 1.289 136 A HN 1.088 nan 8.150 nan 0.000 0.404 137 A N 0.572 123.534 122.820 0.237 0.000 2.350 137 A HA 0.820 5.112 4.320 -0.046 0.000 0.318 137 A C -0.499 177.200 177.584 0.191 0.000 1.132 137 A CA -0.595 51.538 52.037 0.160 0.000 0.811 137 A CB 1.373 20.428 19.000 0.090 0.000 1.313 137 A HN 0.888 nan 8.150 nan 0.000 0.454 138 Q N 1.049 120.894 119.800 0.075 0.000 2.316 138 Q HA 0.468 4.780 4.340 -0.046 0.000 0.264 138 Q C -2.646 173.327 176.000 -0.045 0.000 0.987 138 Q CA -2.276 53.517 55.803 -0.016 0.000 0.852 138 Q CB 2.119 30.611 28.738 -0.410 0.000 1.287 138 Q HN 0.515 nan 8.270 nan 0.000 0.448 139 P HA 0.280 nan 4.420 nan 0.000 0.272 139 P C -0.517 176.811 177.300 0.047 0.000 1.223 139 P CA 0.196 63.339 63.100 0.072 0.000 0.784 139 P CB 1.177 32.898 31.700 0.035 0.000 0.923 140 G N -0.263 108.509 108.800 -0.048 0.000 0.000 140 G HA2 0.470 4.402 3.960 -0.046 0.000 0.000 140 G HA3 0.470 4.402 3.960 -0.046 0.000 0.000 140 G C -0.279 174.270 174.900 -0.584 0.000 0.000 140 G CA -0.184 44.801 45.100 -0.192 0.000 0.000 140 G HN 0.463 nan 8.290 nan 0.000 0.000 141 G N -1.388 107.090 108.800 -0.536 0.000 3.575 141 G HA2 0.390 4.322 3.960 -0.046 0.000 0.273 141 G HA3 0.390 4.322 3.960 -0.046 0.000 0.273 141 G C -0.260 174.193 174.900 -0.747 0.000 1.053 141 G CA 0.091 44.779 45.100 -0.687 0.000 0.803 141 G HN 0.348 nan 8.290 nan 0.000 0.528 142 Y N 0.281 120.466 120.300 -0.192 0.000 2.722 142 Y HA 0.342 4.863 4.550 -0.047 0.000 0.314 142 Y C 1.027 177.010 175.900 0.138 0.000 1.008 142 Y CA -1.459 56.637 58.100 -0.007 0.000 1.294 142 Y CB 0.027 38.526 38.460 0.065 0.000 1.231 142 Y HN 0.141 nan 8.280 nan 0.000 0.558 143 Y N -0.880 119.517 120.300 0.163 0.000 2.314 143 Y HA -0.114 4.407 4.550 -0.048 0.000 0.293 143 Y C 1.274 177.231 175.900 0.095 0.000 1.129 143 Y CA -0.223 57.972 58.100 0.159 0.000 1.201 143 Y CB -0.616 37.952 38.460 0.180 0.000 0.999 143 Y HN 0.183 nan 8.280 nan 0.000 0.541 144 N N 0.615 119.449 118.700 0.223 0.000 2.411 144 N HA 0.192 4.905 4.740 -0.046 0.000 0.265 144 N C 1.044 176.606 175.510 0.087 0.000 1.266 144 N CA 1.428 54.553 53.050 0.124 0.000 0.889 144 N CB 0.229 38.772 38.487 0.092 0.000 1.069 144 N HN 0.540 nan 8.380 nan 0.000 0.476 145 G N 1.817 110.628 108.800 0.018 0.000 2.157 145 G HA2 -0.295 3.638 3.960 -0.046 0.000 0.239 145 G HA3 -0.295 3.638 3.960 -0.046 0.000 0.239 145 G C 0.860 175.627 174.900 -0.221 0.000 0.982 145 G CA 0.694 45.769 45.100 -0.042 0.000 0.650 145 G HN 0.750 nan 8.290 nan 0.000 0.527 146 T N -2.105 112.302 114.554 -0.245 0.000 3.067 146 T HA 0.192 4.514 4.350 -0.046 0.000 0.261 146 T C 2.005 176.528 174.700 -0.295 0.000 1.110 146 T CA 1.065 62.846 62.100 -0.532 0.000 1.113 146 T CB -0.065 68.743 68.868 -0.100 0.000 0.917 146 T HN 0.394 nan 8.240 nan 0.000 0.499 147 R N 1.258 121.610 120.500 -0.245 0.000 2.189 147 R HA 0.144 4.457 4.340 -0.046 0.000 0.218 147 R C 1.563 177.756 176.300 -0.177 0.000 1.074 147 R CA 0.559 56.413 56.100 -0.410 0.000 0.991 147 R CB -0.485 29.566 30.300 -0.414 0.000 0.883 147 R HN 0.522 nan 8.270 nan 0.000 0.457 148 G N 0.082 108.830 108.800 -0.087 0.000 2.606 148 G HA2 -0.032 3.900 3.960 -0.046 0.000 0.252 148 G HA3 -0.032 3.900 3.960 -0.046 0.000 0.252 148 G C -0.135 174.875 174.900 0.182 0.000 1.206 148 G CA -0.404 44.710 45.100 0.024 0.000 0.861 148 G HN 0.024 nan 8.290 nan 0.000 0.561 149 D N -0.545 119.930 120.400 0.125 0.000 2.394 149 D HA 0.068 4.680 4.640 -0.046 0.000 0.226 149 D C 0.913 177.268 176.300 0.092 0.000 0.990 149 D CA 0.531 54.621 54.000 0.151 0.000 0.902 149 D CB 0.509 41.362 40.800 0.089 0.000 1.038 149 D HN 0.276 nan 8.370 nan 0.000 0.499 150 R N 1.090 121.537 120.500 -0.090 0.000 2.445 150 R HA 0.476 4.788 4.340 -0.046 0.000 0.308 150 R C -0.586 175.673 176.300 -0.069 0.000 0.961 150 R CA -0.510 55.389 56.100 -0.334 0.000 0.862 150 R CB 1.426 31.175 30.300 -0.918 0.000 1.144 150 R HN 0.104 nan 8.270 nan 0.000 0.447 151 N N -0.231 118.543 118.700 0.123 0.000 3.179 151 N HA 0.103 4.815 4.740 -0.046 0.000 0.250 151 N C -0.644 175.021 175.510 0.259 0.000 1.507 151 N CA -1.026 52.125 53.050 0.168 0.000 0.883 151 N CB 0.802 39.401 38.487 0.186 0.000 1.435 151 N HN 0.185 nan 8.380 nan 0.000 0.532 152 K N -0.448 120.061 120.400 0.183 0.000 2.486 152 K HA 0.283 4.575 4.320 -0.046 0.000 0.194 152 K C 0.626 177.324 176.600 0.163 0.000 1.033 152 K CA 0.647 57.028 56.287 0.157 0.000 1.004 152 K CB -0.238 32.319 32.500 0.096 0.000 0.798 152 K HN 0.416 nan 8.250 nan 0.000 0.495 153 L N -0.338 121.008 121.223 0.206 0.000 2.515 153 L HA 0.135 4.447 4.340 -0.046 0.000 0.223 153 L C 0.733 177.893 176.870 0.483 0.000 1.079 153 L CA -0.341 54.651 54.840 0.253 0.000 0.857 153 L CB 0.265 42.422 42.059 0.163 0.000 1.050 153 L HN -0.050 nan 8.230 nan 0.000 0.476 154 R N 0.339 121.047 120.500 0.346 0.000 2.538 154 R HA 0.074 4.386 4.340 -0.046 0.000 0.282 154 R C -1.046 175.419 176.300 0.276 0.000 1.009 154 R CA 0.634 56.900 56.100 0.277 0.000 1.063 154 R CB 0.019 30.434 30.300 0.192 0.000 0.945 154 R HN 0.053 nan 8.270 nan 0.000 0.414 155 H N 1.884 121.033 119.070 0.131 0.000 2.851 155 H HA 0.299 4.828 4.556 -0.045 0.000 0.372 155 H C -1.260 174.059 175.328 -0.016 0.000 1.158 155 H CA -0.849 55.265 56.048 0.110 0.000 1.159 155 H CB 1.380 31.290 29.762 0.246 0.000 1.757 155 H HN 0.375 nan 8.280 nan 0.000 0.546 156 L N 4.320 125.603 121.223 0.100 0.000 2.433 156 L HA 0.299 4.611 4.340 -0.046 0.000 0.275 156 L C -0.736 176.129 176.870 -0.007 0.000 1.128 156 L CA -0.022 54.867 54.840 0.082 0.000 0.875 156 L CB -0.902 41.244 42.059 0.145 0.000 1.171 156 L HN 0.572 nan 8.230 nan 0.000 0.463 157 I N 2.341 122.817 120.570 -0.156 0.000 3.023 157 I HA 0.962 5.104 4.170 -0.046 0.000 0.312 157 I C -0.270 175.665 176.117 -0.302 0.000 1.056 157 I CA -0.403 60.661 61.300 -0.394 0.000 1.033 157 I CB 2.184 39.731 38.000 -0.755 0.000 1.233 157 I HN 0.618 nan 8.210 nan 0.000 0.462 158 S N 2.006 117.426 115.700 -0.466 0.000 2.550 158 S HA 0.886 5.328 4.470 -0.046 0.000 0.270 158 S C -0.811 173.488 174.600 -0.503 0.000 1.145 158 S CA -0.333 57.498 58.200 -0.616 0.000 0.852 158 S CB 1.369 64.032 63.200 -0.896 0.000 1.119 158 S HN 1.670 nan 8.310 nan 0.000 0.465 159 V N -0.892 118.738 119.914 -0.474 0.000 3.001 159 V HA 0.675 4.768 4.120 -0.046 0.000 0.314 159 V C -0.115 175.806 176.094 -0.289 0.000 1.099 159 V CA -1.331 60.781 62.300 -0.314 0.000 0.989 159 V CB 1.502 33.199 31.823 -0.210 0.000 1.040 159 V HN 1.204 nan 8.190 nan 0.000 0.434 160 K N 2.025 122.302 120.400 -0.206 0.000 2.491 160 K HA 0.086 4.378 4.320 -0.046 0.000 0.279 160 K C -0.204 176.338 176.600 -0.096 0.000 1.026 160 K CA -0.370 55.833 56.287 -0.140 0.000 1.070 160 K CB 0.268 32.714 32.500 -0.090 0.000 0.887 160 K HN 0.752 nan 8.250 nan 0.000 0.481 161 L N 5.193 126.370 121.223 -0.077 0.000 2.601 161 L HA 0.025 4.338 4.340 -0.046 0.000 0.277 161 L C 1.093 177.941 176.870 -0.037 0.000 1.219 161 L CA 2.240 57.048 54.840 -0.054 0.000 0.915 161 L CB 0.215 42.237 42.059 -0.062 0.000 1.160 161 L HN 0.988 nan 8.230 nan 0.000 0.494 162 G N 3.081 111.862 108.800 -0.032 0.000 2.481 162 G HA2 -0.172 3.760 3.960 -0.046 0.000 0.200 162 G HA3 -0.172 3.760 3.960 -0.046 0.000 0.200 162 G C 0.155 175.045 174.900 -0.016 0.000 1.012 162 G CA -0.282 44.807 45.100 -0.019 0.000 0.676 162 G HN 0.534 nan 8.290 nan 0.000 0.488 163 K N 1.450 121.834 120.400 -0.027 0.000 2.218 163 K HA 0.500 4.792 4.320 -0.046 0.000 0.276 163 K C 0.542 177.130 176.600 -0.021 0.000 1.022 163 K CA -0.656 55.606 56.287 -0.041 0.000 0.946 163 K CB 1.335 33.793 32.500 -0.071 0.000 1.000 163 K HN 0.223 nan 8.250 nan 0.000 0.468 164 I N 5.069 125.618 120.570 -0.036 0.000 2.517 164 I HA 0.031 4.173 4.170 -0.046 0.000 0.285 164 I C -1.780 174.297 176.117 -0.066 0.000 1.106 164 I CA -2.474 58.814 61.300 -0.021 0.000 1.402 164 I CB 0.146 38.124 38.000 -0.037 0.000 1.399 164 I HN 0.167 nan 8.210 nan 0.000 0.535 165 P HA 0.086 nan 4.420 nan 0.000 0.256 165 P C -0.002 177.215 177.300 -0.138 0.000 1.688 165 P CA -0.110 62.905 63.100 -0.141 0.000 1.162 165 P CB -0.405 31.177 31.700 -0.196 0.000 1.870 166 T N -1.913 112.568 114.554 -0.121 0.000 2.910 166 T HA 0.251 4.573 4.350 -0.046 0.000 0.279 166 T C 1.468 176.122 174.700 -0.076 0.000 0.989 166 T CA -0.703 61.336 62.100 -0.101 0.000 0.968 166 T CB 0.370 69.179 68.868 -0.097 0.000 1.135 166 T HN -0.086 nan 8.240 nan 0.000 0.562 167 V N 1.101 120.992 119.914 -0.040 0.000 2.278 167 V HA -0.196 3.896 4.120 -0.046 0.000 0.251 167 V C 2.764 178.859 176.094 0.002 0.000 1.062 167 V CA 2.322 64.626 62.300 0.006 0.000 1.038 167 V CB -0.962 30.860 31.823 -0.002 0.000 0.646 167 V HN 0.928 nan 8.190 nan 0.000 0.447 168 E N -0.453 119.725 120.200 -0.037 0.000 2.122 168 E HA -0.122 4.200 4.350 -0.046 0.000 0.190 168 E C 2.043 178.607 176.600 -0.060 0.000 0.977 168 E CA 0.807 57.178 56.400 -0.048 0.000 0.820 168 E CB -0.173 29.493 29.700 -0.057 0.000 0.770 168 E HN 0.513 nan 8.360 nan 0.000 0.462 169 N N 0.497 119.150 118.700 -0.079 0.000 2.309 169 N HA -0.023 4.690 4.740 -0.046 0.000 0.182 169 N C 0.263 175.699 175.510 -0.123 0.000 1.018 169 N CA 0.449 53.439 53.050 -0.100 0.000 0.876 169 N CB 0.134 38.554 38.487 -0.110 0.000 0.972 169 N HN -0.096 nan 8.380 nan 0.000 0.434 170 S N 0.113 115.740 115.700 -0.120 0.000 2.617 170 S HA 0.390 4.833 4.470 -0.046 0.000 0.269 170 S C 0.118 174.634 174.600 -0.141 0.000 1.292 170 S CA -0.546 57.533 58.200 -0.201 0.000 1.010 170 S CB 1.564 64.588 63.200 -0.294 0.000 0.944 170 S HN 0.137 nan 8.310 nan 0.000 0.536 171 I N 1.447 121.850 120.570 -0.278 0.000 2.474 171 I HA 0.477 4.620 4.170 -0.046 0.000 0.294 171 I C -1.565 174.309 176.117 -0.405 0.000 1.005 171 I CA -0.968 60.182 61.300 -0.249 0.000 1.113 171 I CB 0.906 38.694 38.000 -0.353 0.000 1.289 171 I HN 0.504 nan 8.210 nan 0.000 0.436 172 F N 6.592 126.297 119.950 -0.409 0.000 2.371 172 F HA 0.329 4.821 4.527 -0.058 0.000 0.363 172 F C 1.264 176.897 175.800 -0.280 0.000 1.122 172 F CA -0.416 57.408 58.000 -0.293 0.000 1.129 172 F CB 0.637 39.525 39.000 -0.186 0.000 1.173 172 F HN 0.555 nan 8.300 nan 0.000 0.489 173 H N 3.778 122.855 119.070 0.012 0.000 2.355 173 H HA 0.150 4.680 4.556 -0.043 0.000 0.303 173 H C 0.496 175.897 175.328 0.122 0.000 1.061 173 H CA 1.338 57.334 56.048 -0.086 0.000 1.368 173 H CB 0.374 29.940 29.762 -0.328 0.000 1.412 173 H HN 0.572 nan 8.280 nan 0.000 0.523 174 M N -1.836 117.950 119.600 0.310 0.000 2.755 174 M HA 0.544 4.996 4.480 -0.046 0.000 0.276 174 M C -1.625 174.645 176.300 -0.050 0.000 1.129 174 M CA -0.902 54.543 55.300 0.242 0.000 0.832 174 M CB 2.030 34.800 32.600 0.283 0.000 1.700 174 M HN -0.074 nan 8.290 nan 0.000 0.518 175 A N 1.810 124.396 122.820 -0.391 0.000 2.520 175 A HA 0.702 4.995 4.320 -0.046 0.000 0.245 175 A C 0.125 177.496 177.584 -0.355 0.000 1.072 175 A CA 0.555 52.142 52.037 -0.751 0.000 0.761 175 A CB -0.602 18.107 19.000 -0.484 0.000 1.004 175 A HN 1.980 nan 8.150 nan 0.000 0.499 176 A N 2.845 125.491 122.820 -0.290 0.000 2.573 176 A HA 0.538 4.830 4.320 -0.046 0.000 0.299 176 A C -0.212 177.308 177.584 -0.106 0.000 1.060 176 A CA -0.227 51.648 52.037 -0.271 0.000 0.736 176 A CB 0.293 19.204 19.000 -0.149 0.000 1.280 176 A HN 1.537 nan 8.150 nan 0.000 0.401 177 W N 1.308 122.613 121.300 0.007 0.000 3.005 177 W HA 0.544 5.177 4.660 -0.046 0.000 0.374 177 W C 0.015 176.559 176.519 0.042 0.000 1.076 177 W CA 0.258 57.614 57.345 0.018 0.000 1.794 177 W CB 0.259 29.735 29.460 0.026 0.000 1.113 177 W HN 0.799 nan 8.180 nan 0.000 0.584 178 S N 0.600 116.386 115.700 0.143 0.000 2.572 178 S HA 0.707 5.149 4.470 -0.046 0.000 0.274 178 S C -0.474 174.135 174.600 0.014 0.000 1.150 178 S CA -0.103 58.191 58.200 0.157 0.000 0.944 178 S CB 1.372 64.695 63.200 0.206 0.000 1.071 178 S HN 0.274 nan 8.310 nan 0.000 0.479 179 G N 1.279 110.115 108.800 0.061 0.000 2.733 179 G HA2 0.820 4.753 3.960 -0.046 0.000 0.288 179 G HA3 0.820 4.753 3.960 -0.046 0.000 0.288 179 G C -1.132 173.705 174.900 -0.105 0.000 1.373 179 G CA -0.553 44.574 45.100 0.044 0.000 0.895 179 G HN 0.982 nan 8.290 nan 0.000 0.479 180 S N -2.096 113.545 115.700 -0.099 0.000 2.611 180 S HA 0.825 5.268 4.470 -0.046 0.000 0.270 180 S C -1.299 173.237 174.600 -0.107 0.000 1.131 180 S CA 0.418 58.411 58.200 -0.345 0.000 0.826 180 S CB 1.210 64.227 63.200 -0.305 0.000 1.095 180 S HN 2.370 nan 8.310 nan 0.000 0.461 181 A N 0.685 123.427 122.820 -0.129 0.000 2.597 181 A HA 0.835 5.127 4.320 -0.046 0.000 0.292 181 A C -1.007 176.611 177.584 0.057 0.000 1.057 181 A CA -0.130 51.839 52.037 -0.113 0.000 0.674 181 A CB 0.456 19.090 19.000 -0.610 0.000 1.278 181 A HN 2.286 nan 8.150 nan 0.000 0.416 182 c N -0.505 118.169 118.600 0.123 0.000 3.283 182 c HA 0.773 5.316 4.570 -0.046 0.000 0.359 182 c C -0.864 173.192 174.090 -0.058 0.000 1.160 182 c CA -0.762 55.639 56.329 0.120 0.000 1.232 182 c CB 0.310 42.863 42.510 0.071 0.000 1.571 182 c HN 1.319 nan 8.230 nan 0.000 0.522 183 H N 0.912 119.760 119.070 -0.370 0.000 2.458 183 H HA 0.574 5.102 4.556 -0.047 0.000 0.330 183 H C 0.432 175.596 175.328 -0.273 0.000 1.111 183 H CA 0.372 56.039 56.048 -0.636 0.000 1.245 183 H CB 1.427 30.531 29.762 -1.097 0.000 1.456 183 H HN 0.839 nan 8.280 nan 0.000 0.488 184 D N 2.208 122.393 120.400 -0.358 0.000 2.402 184 D HA 0.175 4.788 4.640 -0.046 0.000 0.216 184 D C 1.463 177.814 176.300 0.086 0.000 1.128 184 D CA 0.426 54.388 54.000 -0.063 0.000 0.833 184 D CB 0.417 41.226 40.800 0.016 0.000 0.971 184 D HN 0.826 nan 8.370 nan 0.000 0.503 185 G N 0.622 109.466 108.800 0.074 0.000 2.254 185 G HA2 -0.332 3.600 3.960 -0.046 0.000 0.225 185 G HA3 -0.332 3.600 3.960 -0.046 0.000 0.225 185 G C 1.138 176.067 174.900 0.049 0.000 1.003 185 G CA 0.329 45.510 45.100 0.135 0.000 0.622 185 G HN 0.423 nan 8.290 nan 0.000 0.507 186 K N -0.499 119.833 120.400 -0.114 0.000 2.462 186 K HA 0.424 4.716 4.320 -0.046 0.000 0.201 186 K C 0.423 176.863 176.600 -0.267 0.000 1.268 186 K CA 0.649 56.850 56.287 -0.143 0.000 0.933 186 K CB 1.054 33.440 32.500 -0.189 0.000 1.162 186 K HN 0.256 nan 8.250 nan 0.000 0.527 187 E N -0.592 119.236 120.200 -0.620 0.000 2.407 187 E HA 0.220 4.543 4.350 -0.046 0.000 0.279 187 E C -1.973 174.041 176.600 -0.977 0.000 1.012 187 E CA -0.702 55.269 56.400 -0.716 0.000 0.800 187 E CB 0.700 29.918 29.700 -0.804 0.000 1.276 187 E HN -0.010 nan 8.360 nan 0.000 0.452 188 W N 1.551 122.478 121.300 -0.622 0.000 2.287 188 W HA 0.426 5.063 4.660 -0.038 0.000 0.313 188 W C -0.023 176.027 176.519 -0.783 0.000 1.267 188 W CA -0.132 56.846 57.345 -0.610 0.000 1.201 188 W CB 1.574 30.647 29.460 -0.646 0.000 1.196 188 W HN 0.175 nan 8.180 nan 0.000 0.536 189 T N 3.959 118.327 114.554 -0.310 0.000 2.767 189 T HA 0.347 4.670 4.350 -0.046 0.000 0.284 189 T C -1.171 173.355 174.700 -0.291 0.000 0.973 189 T CA -0.396 61.604 62.100 -0.167 0.000 0.996 189 T CB 0.296 69.181 68.868 0.027 0.000 0.927 189 T HN 0.037 nan 8.240 nan 0.000 0.456 190 Y N 2.193 122.519 120.300 0.043 0.000 2.364 190 Y HA 0.649 5.171 4.550 -0.046 0.000 0.340 190 Y C 0.002 175.890 175.900 -0.021 0.000 0.975 190 Y CA -1.311 56.761 58.100 -0.046 0.000 1.089 190 Y CB 1.036 39.424 38.460 -0.120 0.000 1.192 190 Y HN 0.483 nan 8.280 nan 0.000 0.454 191 I N 2.224 122.856 120.570 0.103 0.000 2.465 191 I HA 0.771 4.913 4.170 -0.046 0.000 0.291 191 I C -0.012 176.116 176.117 0.017 0.000 1.014 191 I CA -0.418 60.904 61.300 0.036 0.000 1.093 191 I CB 2.251 40.233 38.000 -0.031 0.000 1.267 191 I HN 0.778 nan 8.210 nan 0.000 0.431 192 G N 5.080 113.870 108.800 -0.017 0.000 2.739 192 G HA2 0.584 4.516 3.960 -0.046 0.000 0.292 192 G HA3 0.584 4.516 3.960 -0.046 0.000 0.292 192 G C -1.653 173.127 174.900 -0.201 0.000 1.444 192 G CA -0.383 44.669 45.100 -0.081 0.000 1.144 192 G HN 0.302 nan 8.290 nan 0.000 0.550 193 V N 3.421 123.119 119.914 -0.360 0.000 2.398 193 V HA 0.648 4.741 4.120 -0.046 0.000 0.286 193 V C -0.439 174.969 176.094 -1.143 0.000 1.026 193 V CA -0.554 61.383 62.300 -0.605 0.000 0.868 193 V CB 1.310 32.783 31.823 -0.583 0.000 0.982 193 V HN 0.964 nan 8.190 nan 0.000 0.443 194 D N 2.870 122.725 120.400 -0.910 0.000 2.837 194 D HA 0.796 5.409 4.640 -0.046 0.000 0.294 194 D C 0.083 176.232 176.300 -0.253 0.000 1.158 194 D CA 0.060 53.483 54.000 -0.961 0.000 1.073 194 D CB 1.759 42.267 40.800 -0.487 0.000 1.419 194 D HN 1.134 nan 8.370 nan 0.000 0.584 195 G N -0.693 108.204 108.800 0.162 0.000 2.498 195 G HA2 0.107 4.039 3.960 -0.046 0.000 0.651 195 G HA3 0.107 4.039 3.960 -0.046 0.000 0.651 195 G C -2.945 172.188 174.900 0.389 0.000 1.284 195 G CA -0.466 44.776 45.100 0.237 0.000 0.950 195 G HN 0.676 nan 8.290 nan 0.000 0.511 196 P HA 0.309 nan 4.420 nan 0.000 0.276 196 P C 0.862 178.255 177.300 0.155 0.000 1.244 196 P CA -0.134 63.062 63.100 0.160 0.000 0.801 196 P CB 0.998 32.756 31.700 0.097 0.000 1.006 197 E N 1.318 121.547 120.200 0.049 0.000 2.108 197 E HA -0.276 4.046 4.350 -0.046 0.000 0.203 197 E C 1.414 178.040 176.600 0.044 0.000 1.022 197 E CA 2.330 58.731 56.400 0.001 0.000 0.823 197 E CB -0.387 29.286 29.700 -0.043 0.000 0.744 197 E HN 0.678 nan 8.360 nan 0.000 0.456 198 N N -0.632 118.093 118.700 0.042 0.000 2.412 198 N HA -0.073 4.639 4.740 -0.046 0.000 0.184 198 N C 0.664 176.204 175.510 0.050 0.000 1.101 198 N CA 0.313 53.383 53.050 0.035 0.000 0.881 198 N CB 0.356 38.858 38.487 0.023 0.000 0.969 198 N HN -0.092 nan 8.380 nan 0.000 0.459 199 N N 0.263 119.011 118.700 0.080 0.000 2.620 199 N HA 0.268 4.980 4.740 -0.046 0.000 0.277 199 N C -1.217 174.366 175.510 0.123 0.000 1.726 199 N CA -0.313 52.791 53.050 0.091 0.000 0.840 199 N CB 0.735 39.269 38.487 0.078 0.000 1.379 199 N HN 0.370 nan 8.380 nan 0.000 0.506 200 A N 0.317 123.230 122.820 0.155 0.000 2.366 200 A HA 0.580 4.872 4.320 -0.046 0.000 0.250 200 A C -0.437 177.182 177.584 0.059 0.000 1.099 200 A CA -0.080 52.066 52.037 0.181 0.000 0.794 200 A CB 0.373 19.600 19.000 0.379 0.000 1.056 200 A HN 0.445 nan 8.150 nan 0.000 0.499 201 L N 0.123 121.318 121.223 -0.046 0.000 2.470 201 L HA 0.594 4.906 4.340 -0.046 0.000 0.268 201 L C -0.965 175.808 176.870 -0.161 0.000 0.964 201 L CA -0.308 54.464 54.840 -0.114 0.000 0.839 201 L CB 1.780 43.762 42.059 -0.128 0.000 1.276 201 L HN 0.731 nan 8.230 nan 0.000 0.403 202 L N 4.900 126.063 121.223 -0.100 0.000 2.312 202 L HA 0.563 4.875 4.340 -0.046 0.000 0.281 202 L C -0.875 175.958 176.870 -0.061 0.000 1.070 202 L CA -0.151 54.638 54.840 -0.085 0.000 0.805 202 L CB 0.565 42.617 42.059 -0.013 0.000 1.174 202 L HN 0.647 nan 8.230 nan 0.000 0.434 203 K N 6.356 126.726 120.400 -0.050 0.000 2.378 203 K HA 0.585 4.878 4.320 -0.046 0.000 0.252 203 K C -1.380 175.261 176.600 0.068 0.000 0.931 203 K CA -0.592 55.702 56.287 0.011 0.000 0.794 203 K CB 2.487 34.996 32.500 0.016 0.000 1.181 203 K HN 0.501 nan 8.250 nan 0.000 0.425 204 I N 1.939 122.573 120.570 0.107 0.000 2.433 204 I HA 0.360 4.502 4.170 -0.046 0.000 0.292 204 I C -0.518 175.704 176.117 0.175 0.000 1.001 204 I CA -0.834 60.536 61.300 0.118 0.000 1.119 204 I CB 1.870 39.910 38.000 0.067 0.000 1.289 204 I HN 0.368 nan 8.210 nan 0.000 0.438 205 K N 4.882 125.391 120.400 0.181 0.000 2.292 205 K HA 0.401 4.694 4.320 -0.046 0.000 0.257 205 K C -1.773 174.966 176.600 0.231 0.000 0.940 205 K CA -0.674 55.696 56.287 0.137 0.000 0.811 205 K CB 1.539 34.099 32.500 0.100 0.000 1.120 205 K HN 0.466 nan 8.250 nan 0.000 0.428 206 Y N 4.070 124.389 120.300 0.031 0.000 2.402 206 Y HA 0.308 4.833 4.550 -0.042 0.000 0.332 206 Y C 0.644 176.583 175.900 0.065 0.000 0.960 206 Y CA 0.698 58.809 58.100 0.019 0.000 1.228 206 Y CB 0.968 39.429 38.460 0.001 0.000 1.120 206 Y HN 0.991 nan 8.280 nan 0.000 0.491 207 G N 4.616 113.325 108.800 -0.152 0.000 2.620 207 G HA2 -0.358 3.574 3.960 -0.046 0.000 0.315 207 G HA3 -0.358 3.574 3.960 -0.046 0.000 0.315 207 G C 0.965 175.968 174.900 0.171 0.000 1.179 207 G CA 0.836 45.962 45.100 0.043 0.000 0.971 207 G HN 0.506 nan 8.290 nan 0.000 0.544 208 E N 1.453 121.690 120.200 0.062 0.000 2.340 208 E HA 0.426 4.749 4.350 -0.046 0.000 0.194 208 E C 1.493 178.027 176.600 -0.109 0.000 0.996 208 E CA 0.798 57.197 56.400 -0.002 0.000 0.869 208 E CB 0.122 29.838 29.700 0.027 0.000 0.835 208 E HN 0.940 nan 8.360 nan 0.000 0.493 209 A N 1.305 124.101 122.820 -0.040 0.000 2.320 209 A HA 0.321 4.613 4.320 -0.046 0.000 0.287 209 A C -0.847 176.679 177.584 -0.097 0.000 1.181 209 A CA -0.401 51.623 52.037 -0.023 0.000 0.831 209 A CB -0.258 18.796 19.000 0.089 0.000 1.102 209 A HN -0.023 nan 8.150 nan 0.000 0.513 210 Y N 2.138 122.512 120.300 0.124 0.000 2.569 210 Y HA 0.159 4.681 4.550 -0.046 0.000 0.332 210 Y C 1.831 177.785 175.900 0.090 0.000 1.120 210 Y CA 1.068 59.230 58.100 0.103 0.000 1.416 210 Y CB 0.513 39.017 38.460 0.073 0.000 1.210 210 Y HN 0.812 nan 8.280 nan 0.000 0.528 211 T N -2.550 112.117 114.554 0.189 0.000 2.987 211 T HA 0.229 4.552 4.350 -0.046 0.000 0.248 211 T C -0.040 174.710 174.700 0.084 0.000 0.997 211 T CA 0.149 62.319 62.100 0.117 0.000 1.013 211 T CB 0.541 69.459 68.868 0.083 0.000 1.077 211 T HN 0.432 nan 8.240 nan 0.000 0.483 212 D N 0.727 121.180 120.400 0.088 0.000 2.599 212 D HA 0.553 5.166 4.640 -0.046 0.000 0.252 212 D C -1.160 175.173 176.300 0.055 0.000 1.232 212 D CA -0.129 53.908 54.000 0.061 0.000 0.819 212 D CB 2.476 43.299 40.800 0.038 0.000 1.401 212 D HN 0.376 nan 8.370 nan 0.000 0.429 213 T N -1.839 112.734 114.554 0.031 0.000 2.887 213 T HA 0.699 5.021 4.350 -0.046 0.000 0.292 213 T C -1.335 173.379 174.700 0.024 0.000 1.087 213 T CA -0.657 61.429 62.100 -0.022 0.000 1.009 213 T CB 1.606 70.391 68.868 -0.138 0.000 1.203 213 T HN 0.323 nan 8.240 nan 0.000 0.518 214 Y N 0.384 120.580 120.300 -0.173 0.000 2.477 214 Y HA 0.503 5.025 4.550 -0.046 0.000 0.347 214 Y C -0.255 175.514 175.900 -0.217 0.000 0.981 214 Y CA -0.863 57.170 58.100 -0.112 0.000 1.033 214 Y CB 1.702 40.151 38.460 -0.019 0.000 1.245 214 Y HN 0.802 nan 8.280 nan 0.000 0.455 215 H N 1.941 120.837 119.070 -0.290 0.000 2.496 215 H HA 0.207 4.736 4.556 -0.045 0.000 0.342 215 H C -0.339 174.994 175.328 0.009 0.000 1.170 215 H CA -0.469 55.510 56.048 -0.115 0.000 1.274 215 H CB 2.067 31.739 29.762 -0.150 0.000 1.538 215 H HN 0.563 nan 8.280 nan 0.000 0.542 216 S N 1.482 117.275 115.700 0.155 0.000 2.544 216 S HA -0.051 4.391 4.470 -0.046 0.000 0.290 216 S C 0.738 175.396 174.600 0.097 0.000 1.276 216 S CA -0.116 58.127 58.200 0.071 0.000 1.075 216 S CB -0.261 62.967 63.200 0.046 0.000 0.849 216 S HN 0.605 nan 8.310 nan 0.000 0.494 217 Y N 2.907 123.284 120.300 0.129 0.000 2.462 217 Y HA 0.637 5.159 4.550 -0.046 0.000 0.253 217 Y C 1.295 177.243 175.900 0.080 0.000 1.095 217 Y CA 0.164 58.327 58.100 0.105 0.000 1.283 217 Y CB -0.207 38.350 38.460 0.161 0.000 1.138 217 Y HN 0.589 nan 8.280 nan 0.000 0.522 218 A N 0.183 122.897 122.820 -0.176 0.000 2.508 218 A HA 0.254 4.546 4.320 -0.046 0.000 0.250 218 A C 0.426 177.974 177.584 -0.060 0.000 1.208 218 A CA 0.003 52.003 52.037 -0.060 0.000 0.960 218 A CB -0.611 18.337 19.000 -0.088 0.000 1.099 218 A HN 0.447 nan 8.150 nan 0.000 0.542 219 N N 0.152 118.810 118.700 -0.069 0.000 2.725 219 N HA -0.180 4.533 4.740 -0.046 0.000 0.249 219 N C -0.453 175.046 175.510 -0.017 0.000 1.103 219 N CA 1.067 54.106 53.050 -0.020 0.000 0.707 219 N CB -1.007 37.484 38.487 0.007 0.000 1.043 219 N HN 0.440 nan 8.380 nan 0.000 0.553 220 N N 0.834 119.510 118.700 -0.039 0.000 2.710 220 N HA 0.290 5.002 4.740 -0.046 0.000 0.244 220 N C -0.864 174.635 175.510 -0.019 0.000 1.321 220 N CA -0.420 52.616 53.050 -0.023 0.000 0.758 220 N CB 0.079 38.555 38.487 -0.018 0.000 1.284 220 N HN 0.276 nan 8.380 nan 0.000 0.530 221 I N 0.734 121.314 120.570 0.016 0.000 7.141 221 I HA -0.320 3.822 4.170 -0.046 0.000 0.126 221 I C -0.089 176.101 176.117 0.121 0.000 1.833 221 I CA -0.070 61.275 61.300 0.073 0.000 2.047 221 I CB -0.823 37.163 38.000 -0.024 0.000 3.597 221 I HN 0.335 nan 8.210 nan 0.000 0.172 222 L N 4.705 126.004 121.223 0.126 0.000 2.578 222 L HA 0.247 4.559 4.340 -0.046 0.000 0.279 222 L C 0.664 177.650 176.870 0.193 0.000 1.227 222 L CA 1.315 56.200 54.840 0.075 0.000 0.900 222 L CB 0.245 42.337 42.059 0.055 0.000 1.144 222 L HN 0.421 nan 8.230 nan 0.000 0.496 223 R N 2.130 122.698 120.500 0.114 0.000 2.817 223 R HA 0.699 5.012 4.340 -0.046 0.000 0.268 223 R C -0.895 175.429 176.300 0.040 0.000 1.027 223 R CA -0.456 55.733 56.100 0.148 0.000 0.928 223 R CB 2.059 32.444 30.300 0.141 0.000 1.228 223 R HN 0.744 nan 8.270 nan 0.000 0.469 224 T N -1.292 113.277 114.554 0.026 0.000 2.626 224 T HA 0.169 4.492 4.350 -0.046 0.000 0.279 224 T C 0.268 174.937 174.700 -0.053 0.000 0.983 224 T CA -0.417 61.653 62.100 -0.051 0.000 1.059 224 T CB 1.540 70.354 68.868 -0.089 0.000 1.396 224 T HN 0.558 nan 8.240 nan 0.000 0.519 225 Q N 0.135 119.865 119.800 -0.117 0.000 2.135 225 Q HA -0.079 4.233 4.340 -0.046 0.000 0.204 225 Q C -0.025 175.912 176.000 -0.104 0.000 0.981 225 Q CA 1.481 57.212 55.803 -0.121 0.000 0.856 225 Q CB 0.020 28.660 28.738 -0.164 0.000 0.902 225 Q HN 0.607 nan 8.270 nan 0.000 0.425 226 E N -0.487 119.614 120.200 -0.164 0.000 3.070 226 E HA -0.168 4.154 4.350 -0.046 0.000 0.285 226 E C -0.451 175.903 176.600 -0.410 0.000 0.972 226 E CA 1.198 57.515 56.400 -0.138 0.000 0.915 226 E CB -2.122 27.693 29.700 0.192 0.000 1.466 226 E HN 0.472 nan 8.360 nan 0.000 0.432 227 S N -2.366 112.915 115.700 -0.698 0.000 2.656 227 S HA 0.770 5.212 4.470 -0.046 0.000 0.273 227 S C -0.192 173.996 174.600 -0.686 0.000 1.168 227 S CA -0.566 57.219 58.200 -0.691 0.000 0.817 227 S CB 2.018 65.200 63.200 -0.030 0.000 1.146 227 S HN 0.639 nan 8.310 nan 0.000 0.475 228 A N 0.815 123.502 122.820 -0.221 0.000 2.567 228 A HA 0.431 4.723 4.320 -0.046 0.000 0.240 228 A C 1.039 178.617 177.584 -0.010 0.000 1.053 228 A CA -0.012 52.029 52.037 0.008 0.000 0.755 228 A CB -1.616 17.545 19.000 0.269 0.000 0.978 228 A HN 1.640 nan 8.150 nan 0.000 0.507 229 c N 2.058 120.646 118.600 -0.020 0.000 2.640 229 c HA 0.556 5.098 4.570 -0.046 0.000 0.330 229 c C 0.306 174.446 174.090 0.083 0.000 1.416 229 c CA -1.289 55.049 56.329 0.015 0.000 2.396 229 c CB -0.033 42.469 42.510 -0.013 0.000 2.330 229 c HN 0.794 nan 8.230 nan 0.000 0.704 230 N N -0.232 118.526 118.700 0.097 0.000 2.480 230 N HA 0.404 5.116 4.740 -0.046 0.000 0.289 230 N C -1.568 174.120 175.510 0.297 0.000 1.073 230 N CA -0.135 53.016 53.050 0.169 0.000 0.885 230 N CB 1.754 40.166 38.487 -0.125 0.000 1.421 230 N HN 0.751 nan 8.380 nan 0.000 0.503 231 c N 2.586 121.391 118.600 0.341 0.000 2.382 231 c HA 0.682 5.225 4.570 -0.046 0.000 0.327 231 c C 0.470 174.672 174.090 0.187 0.000 1.250 231 c CA -0.781 55.666 56.329 0.197 0.000 1.707 231 c CB 0.182 42.703 42.510 0.020 0.000 2.272 231 c HN 0.688 nan 8.230 nan 0.000 0.506 232 I N 1.624 122.238 120.570 0.075 0.000 2.610 232 I HA 0.554 4.696 4.170 -0.046 0.000 0.289 232 I C 0.754 176.686 176.117 -0.309 0.000 1.163 232 I CA 0.416 61.632 61.300 -0.140 0.000 1.044 232 I CB 1.387 39.435 38.000 0.080 0.000 1.251 232 I HN 0.949 nan 8.210 nan 0.000 0.424 233 G N 4.737 113.110 108.800 -0.712 0.000 2.361 233 G HA2 -0.119 3.813 3.960 -0.046 0.000 0.294 233 G HA3 -0.119 3.813 3.960 -0.046 0.000 0.294 233 G C 1.049 175.347 174.900 -1.004 0.000 1.004 233 G CA 0.732 45.444 45.100 -0.646 0.000 0.870 233 G HN 2.049 nan 8.290 nan 0.000 0.510 234 G N -1.507 106.675 108.800 -1.030 0.000 2.234 234 G HA2 -0.276 3.656 3.960 -0.046 0.000 0.235 234 G HA3 -0.276 3.656 3.960 -0.046 0.000 0.235 234 G C 0.147 174.570 174.900 -0.795 0.000 0.997 234 G CA 0.340 44.512 45.100 -1.548 0.000 0.623 234 G HN 1.034 nan 8.290 nan 0.000 0.514 235 N N 0.771 119.158 118.700 -0.521 0.000 2.439 235 N HA 0.487 5.200 4.740 -0.046 0.000 0.249 235 N C -0.310 174.992 175.510 -0.347 0.000 1.003 235 N CA 0.114 52.906 53.050 -0.430 0.000 0.942 235 N CB 1.141 39.413 38.487 -0.360 0.000 1.115 235 N HN 0.282 nan 8.380 nan 0.000 0.505 236 c N 3.064 121.445 118.600 -0.365 0.000 2.295 236 c HA 0.423 4.966 4.570 -0.046 0.000 0.331 236 c C -0.001 173.905 174.090 -0.307 0.000 1.280 236 c CA -0.866 55.343 56.329 -0.199 0.000 1.746 236 c CB -1.332 41.105 42.510 -0.121 0.000 2.328 236 c HN 0.546 nan 8.230 nan 0.000 0.521 237 Y N 2.697 122.981 120.300 -0.025 0.000 2.323 237 Y HA 0.666 5.188 4.550 -0.046 0.000 0.331 237 Y C 0.050 175.978 175.900 0.045 0.000 1.092 237 Y CA -0.649 57.458 58.100 0.012 0.000 1.150 237 Y CB 0.948 39.401 38.460 -0.012 0.000 1.200 237 Y HN 0.539 nan 8.280 nan 0.000 0.472 238 L N 4.758 126.089 121.223 0.179 0.000 2.436 238 L HA 0.508 4.821 4.340 -0.046 0.000 0.268 238 L C -1.128 175.603 176.870 -0.231 0.000 0.974 238 L CA -0.899 53.935 54.840 -0.010 0.000 0.826 238 L CB 1.895 43.894 42.059 -0.100 0.000 1.291 238 L HN 0.711 nan 8.230 nan 0.000 0.406 239 M N 6.524 125.839 119.600 -0.474 0.000 2.180 239 M HA 0.506 4.958 4.480 -0.046 0.000 0.358 239 M C -1.075 174.946 176.300 -0.465 0.000 1.233 239 M CA -0.473 54.271 55.300 -0.928 0.000 1.114 239 M CB 0.733 32.813 32.600 -0.866 0.000 1.594 239 M HN 0.704 nan 8.290 nan 0.000 0.467 240 I N 1.460 121.790 120.570 -0.400 0.000 2.689 240 I HA 0.733 4.875 4.170 -0.046 0.000 0.299 240 I C -0.872 175.215 176.117 -0.051 0.000 1.059 240 I CA -0.462 60.736 61.300 -0.169 0.000 1.055 240 I CB 2.491 40.417 38.000 -0.123 0.000 1.243 240 I HN 0.600 nan 8.210 nan 0.000 0.425 241 T N 2.044 116.607 114.554 0.015 0.000 2.865 241 T HA 0.528 4.850 4.350 -0.046 0.000 0.294 241 T C -1.950 172.734 174.700 -0.026 0.000 1.119 241 T CA -0.244 61.895 62.100 0.063 0.000 1.007 241 T CB 1.740 70.598 68.868 -0.016 0.000 1.225 241 T HN 0.884 nan 8.240 nan 0.000 0.515 242 D N -0.560 119.769 120.400 -0.118 0.000 2.878 242 D HA 0.588 5.200 4.640 -0.046 0.000 0.211 242 D C -0.380 175.814 176.300 -0.177 0.000 1.271 242 D CA 0.794 54.619 54.000 -0.291 0.000 0.845 242 D CB 1.567 41.827 40.800 -0.901 0.000 1.679 242 D HN 1.073 nan 8.370 nan 0.000 0.536 243 G N 0.805 109.540 108.800 -0.109 0.000 2.369 243 G HA2 0.297 4.229 3.960 -0.046 0.000 0.295 243 G HA3 0.297 4.229 3.960 -0.046 0.000 0.295 243 G C -0.989 173.904 174.900 -0.012 0.000 1.298 243 G CA -0.205 44.866 45.100 -0.049 0.000 0.940 243 G HN 0.505 nan 8.290 nan 0.000 0.536 244 S N -0.282 115.434 115.700 0.026 0.000 2.560 244 S HA 0.473 4.915 4.470 -0.046 0.000 0.284 244 S C 1.811 176.479 174.600 0.114 0.000 1.327 244 S CA 0.957 59.187 58.200 0.050 0.000 1.055 244 S CB 0.881 64.113 63.200 0.052 0.000 0.868 244 S HN 2.041 nan 8.310 nan 0.000 0.506 245 A N 4.016 126.887 122.820 0.085 0.000 2.070 245 A HA 0.018 4.311 4.320 -0.046 0.000 0.220 245 A C 2.057 179.652 177.584 0.019 0.000 1.159 245 A CA 1.721 53.820 52.037 0.103 0.000 0.656 245 A CB -0.378 18.645 19.000 0.039 0.000 0.800 245 A HN 0.744 nan 8.150 nan 0.000 0.453 246 S N -2.041 113.645 115.700 -0.022 0.000 2.540 246 S HA 0.399 4.841 4.470 -0.046 0.000 0.222 246 S C 0.996 175.508 174.600 -0.147 0.000 1.008 246 S CA 0.203 58.329 58.200 -0.123 0.000 0.939 246 S CB 0.641 63.794 63.200 -0.079 0.000 0.865 246 S HN 0.763 nan 8.310 nan 0.000 0.499 247 G N 1.170 109.967 108.800 -0.006 0.000 3.302 247 G HA2 0.520 4.452 3.960 -0.046 0.000 0.170 247 G HA3 0.520 4.452 3.960 -0.046 0.000 0.170 247 G C -0.763 174.314 174.900 0.295 0.000 1.119 247 G CA -0.572 44.588 45.100 0.099 0.000 0.826 247 G HN 0.130 nan 8.290 nan 0.000 0.646 248 I N 1.821 122.557 120.570 0.277 0.000 2.517 248 I HA 0.308 4.450 4.170 -0.046 0.000 0.285 248 I C -0.175 175.991 176.117 0.081 0.000 1.106 248 I CA 0.150 61.595 61.300 0.242 0.000 1.402 248 I CB 0.460 38.554 38.000 0.157 0.000 1.399 248 I HN 0.051 nan 8.210 nan 0.000 0.535 249 S N 5.702 121.345 115.700 -0.095 0.000 2.389 249 S HA 0.188 4.630 4.470 -0.046 0.000 0.201 249 S C -0.058 174.471 174.600 -0.120 0.000 1.422 249 S CA -0.734 57.324 58.200 -0.236 0.000 1.216 249 S CB 0.632 63.489 63.200 -0.571 0.000 1.130 249 S HN 0.580 nan 8.310 nan 0.000 0.465 250 E N 2.515 122.750 120.200 0.057 0.000 2.166 250 E HA 0.224 4.547 4.350 -0.046 0.000 0.279 250 E C 0.461 177.171 176.600 0.183 0.000 1.095 250 E CA -0.556 55.916 56.400 0.119 0.000 0.888 250 E CB 0.218 30.007 29.700 0.148 0.000 1.041 250 E HN 0.772 nan 8.360 nan 0.000 0.414 251 C N 3.647 123.014 119.300 0.113 0.000 2.595 251 C HA 0.607 5.040 4.460 -0.046 0.000 0.384 251 C C 0.207 175.248 174.990 0.085 0.000 1.289 251 C CA -0.761 58.310 59.018 0.089 0.000 2.372 251 C CB 0.294 28.027 27.740 -0.011 0.000 2.593 251 C HN 0.818 nan 8.230 nan 0.000 0.639 252 R N 0.479 120.976 120.500 -0.006 0.000 2.912 252 R HA 0.723 5.036 4.340 -0.046 0.000 0.262 252 R C -1.536 174.640 176.300 -0.207 0.000 1.057 252 R CA -0.478 55.592 56.100 -0.049 0.000 0.981 252 R CB 1.542 31.742 30.300 -0.167 0.000 1.201 252 R HN 0.736 nan 8.270 nan 0.000 0.484 253 F N 1.024 120.870 119.950 -0.174 0.000 2.520 253 F HA 0.454 4.953 4.527 -0.046 0.000 0.322 253 F C -0.365 175.297 175.800 -0.231 0.000 1.103 253 F CA -0.771 57.141 58.000 -0.147 0.000 0.926 253 F CB 1.487 40.449 39.000 -0.064 0.000 1.154 253 F HN 0.017 nan 8.300 nan 0.000 0.453 254 L N 3.619 124.784 121.223 -0.096 0.000 2.295 254 L HA 0.446 4.758 4.340 -0.046 0.000 0.285 254 L C -0.160 176.627 176.870 -0.139 0.000 1.035 254 L CA -0.805 53.928 54.840 -0.179 0.000 0.806 254 L CB 1.489 43.378 42.059 -0.282 0.000 1.214 254 L HN 0.507 nan 8.230 nan 0.000 0.426 255 K N 4.686 124.958 120.400 -0.215 0.000 2.262 255 K HA 0.532 4.825 4.320 -0.046 0.000 0.282 255 K C -1.030 175.367 176.600 -0.338 0.000 1.066 255 K CA -0.369 55.661 56.287 -0.428 0.000 0.901 255 K CB 0.593 32.851 32.500 -0.403 0.000 1.089 255 K HN 0.512 nan 8.250 nan 0.000 0.476 256 I N 4.321 124.677 120.570 -0.357 0.000 2.406 256 I HA 0.386 4.529 4.170 -0.046 0.000 0.290 256 I C -0.217 175.715 176.117 -0.308 0.000 0.999 256 I CA -0.822 60.319 61.300 -0.264 0.000 1.124 256 I CB 1.828 39.714 38.000 -0.190 0.000 1.289 256 I HN 0.445 nan 8.210 nan 0.000 0.441 257 R N 5.436 125.756 120.500 -0.300 0.000 2.439 257 R HA 0.320 4.632 4.340 -0.046 0.000 0.310 257 R C -0.456 175.604 176.300 -0.400 0.000 0.955 257 R CA -0.373 55.513 56.100 -0.357 0.000 0.853 257 R CB 0.973 31.074 30.300 -0.331 0.000 1.171 257 R HN 0.707 nan 8.270 nan 0.000 0.449 258 E N 2.678 122.534 120.200 -0.574 0.000 2.328 258 E HA -0.281 4.041 4.350 -0.046 0.000 0.233 258 E C 0.508 176.481 176.600 -1.046 0.000 1.219 258 E CA 0.766 56.468 56.400 -1.163 0.000 0.717 258 E CB -1.115 28.211 29.700 -0.625 0.000 1.210 258 E HN 1.170 nan 8.360 nan 0.000 0.381 259 G N -0.192 108.221 108.800 -0.645 0.000 2.176 259 G HA2 -0.361 3.571 3.960 -0.046 0.000 0.253 259 G HA3 -0.361 3.571 3.960 -0.046 0.000 0.253 259 G C 0.219 175.039 174.900 -0.134 0.000 0.979 259 G CA 0.439 45.400 45.100 -0.231 0.000 0.641 259 G HN 0.295 nan 8.290 nan 0.000 0.530 260 R N -0.333 120.060 120.500 -0.179 0.000 2.562 260 R HA 0.640 4.953 4.340 -0.046 0.000 0.298 260 R C 0.208 176.442 176.300 -0.110 0.000 0.961 260 R CA -0.917 55.120 56.100 -0.104 0.000 0.881 260 R CB 1.407 31.656 30.300 -0.086 0.000 1.159 260 R HN 0.233 nan 8.270 nan 0.000 0.450 261 I N 4.934 125.467 120.570 -0.062 0.000 2.533 261 I HA 0.026 4.168 4.170 -0.046 0.000 0.284 261 I C 1.468 177.547 176.117 -0.063 0.000 1.109 261 I CA 0.433 61.692 61.300 -0.069 0.000 1.412 261 I CB 0.598 38.596 38.000 -0.004 0.000 1.396 261 I HN 0.707 nan 8.210 nan 0.000 0.543 262 I N 2.282 122.791 120.570 -0.102 0.000 4.227 262 I HA 0.418 4.561 4.170 -0.046 0.000 0.334 262 I C 0.317 176.390 176.117 -0.073 0.000 1.341 262 I CA -0.117 61.132 61.300 -0.084 0.000 1.123 262 I CB 0.247 38.179 38.000 -0.113 0.000 1.097 262 I HN 0.458 nan 8.210 nan 0.000 0.399 263 K N 1.908 122.253 120.400 -0.092 0.000 2.569 263 K HA 0.381 4.673 4.320 -0.046 0.000 0.259 263 K C -1.406 175.113 176.600 -0.135 0.000 0.932 263 K CA -0.412 55.823 56.287 -0.087 0.000 0.833 263 K CB 2.355 34.808 32.500 -0.079 0.000 1.340 263 K HN 0.122 nan 8.250 nan 0.000 0.429 264 E N 3.595 123.686 120.200 -0.181 0.000 2.197 264 E HA 0.348 4.671 4.350 -0.046 0.000 0.281 264 E C -0.638 175.601 176.600 -0.602 0.000 0.995 264 E CA -0.544 55.613 56.400 -0.405 0.000 0.808 264 E CB 1.696 31.111 29.700 -0.475 0.000 1.093 264 E HN 0.343 nan 8.360 nan 0.000 0.394 265 I N 3.898 124.141 120.570 -0.546 0.000 2.390 265 I HA 0.200 4.342 4.170 -0.046 0.000 0.283 265 I C -0.984 174.911 176.117 -0.370 0.000 1.016 265 I CA -0.681 60.407 61.300 -0.355 0.000 1.151 265 I CB 0.510 38.463 38.000 -0.078 0.000 1.293 265 I HN 0.399 nan 8.210 nan 0.000 0.458 266 F N 7.283 127.258 119.950 0.042 0.000 2.404 266 F HA 0.381 4.881 4.527 -0.046 0.000 0.359 266 F C -1.890 173.938 175.800 0.046 0.000 1.134 266 F CA -2.530 55.487 58.000 0.029 0.000 1.160 266 F CB -0.360 38.638 39.000 -0.002 0.000 1.186 266 F HN 0.234 nan 8.300 nan 0.000 0.526 267 P HA 0.252 nan 4.420 nan 0.000 0.274 267 P C -0.158 177.217 177.300 0.124 0.000 1.231 267 P CA -0.421 62.770 63.100 0.151 0.000 0.790 267 P CB 0.831 32.645 31.700 0.191 0.000 0.951 268 T N -2.103 112.500 114.554 0.082 0.000 2.942 268 T HA 0.757 5.080 4.350 -0.046 0.000 0.289 268 T C 0.415 175.121 174.700 0.009 0.000 1.044 268 T CA 0.023 62.151 62.100 0.046 0.000 1.023 268 T CB 1.548 70.438 68.868 0.036 0.000 1.123 268 T HN 0.763 nan 8.240 nan 0.000 0.512 269 G N 1.024 109.809 108.800 -0.025 0.000 2.594 269 G HA2 -0.111 3.821 3.960 -0.046 0.000 0.217 269 G HA3 -0.111 3.821 3.960 -0.046 0.000 0.217 269 G C -0.474 174.381 174.900 -0.074 0.000 1.163 269 G CA -0.476 44.575 45.100 -0.082 0.000 1.074 269 G HN 0.859 nan 8.290 nan 0.000 0.589 270 R N 1.625 122.062 120.500 -0.104 0.000 2.429 270 R HA 0.382 4.694 4.340 -0.046 0.000 0.302 270 R C 1.248 177.543 176.300 -0.008 0.000 1.268 270 R CA 0.771 56.828 56.100 -0.072 0.000 1.090 270 R CB -0.061 30.177 30.300 -0.103 0.000 1.102 270 R HN 1.252 nan 8.270 nan 0.000 0.522 271 V N 1.245 121.166 119.914 0.011 0.000 3.380 271 V HA 0.181 4.274 4.120 -0.046 0.000 0.307 271 V C 1.886 178.021 176.094 0.070 0.000 1.434 271 V CA -0.236 62.096 62.300 0.054 0.000 1.075 271 V CB 0.164 32.023 31.823 0.060 0.000 0.954 271 V HN 0.462 nan 8.190 nan 0.000 0.444 272 K N 1.059 121.493 120.400 0.055 0.000 2.034 272 K HA -0.210 4.082 4.320 -0.046 0.000 0.214 272 K C 0.579 177.330 176.600 0.251 0.000 1.051 272 K CA 2.272 58.607 56.287 0.080 0.000 0.931 272 K CB -0.125 32.341 32.500 -0.055 0.000 0.715 272 K HN 0.776 nan 8.250 nan 0.000 0.446 273 H N -1.078 118.099 119.070 0.180 0.000 3.149 273 H HA 0.230 4.759 4.556 -0.046 0.000 0.334 273 H C -1.858 173.540 175.328 0.118 0.000 1.000 273 H CA -0.601 55.556 56.048 0.182 0.000 1.415 273 H CB 1.682 31.589 29.762 0.242 0.000 1.819 273 H HN -0.040 nan 8.280 nan 0.000 0.486 274 T N 4.905 119.508 114.554 0.082 0.000 2.928 274 T HA 0.350 4.672 4.350 -0.046 0.000 0.296 274 T C -1.018 173.702 174.700 0.033 0.000 1.000 274 T CA -0.976 61.195 62.100 0.118 0.000 0.989 274 T CB 1.599 70.525 68.868 0.096 0.000 1.005 274 T HN 0.739 nan 8.240 nan 0.000 0.442 275 E N 1.031 121.285 120.200 0.089 0.000 2.449 275 E HA 0.541 4.863 4.350 -0.046 0.000 0.278 275 E C -1.110 175.505 176.600 0.025 0.000 0.992 275 E CA -1.234 55.190 56.400 0.039 0.000 0.807 275 E CB 1.126 30.873 29.700 0.079 0.000 1.350 275 E HN 0.493 nan 8.360 nan 0.000 0.462 276 E N -0.390 119.809 120.200 -0.001 0.000 2.228 276 E HA -0.209 4.114 4.350 -0.046 0.000 0.213 276 E C -0.778 175.811 176.600 -0.018 0.000 1.282 276 E CA 0.430 56.816 56.400 -0.023 0.000 0.707 276 E CB -1.752 27.907 29.700 -0.068 0.000 1.150 276 E HN 0.441 nan 8.360 nan 0.000 0.362 277 c N 1.040 119.630 118.600 -0.016 0.000 2.648 277 c HA 0.091 4.633 4.570 -0.046 0.000 0.419 277 c C 1.248 175.371 174.090 0.054 0.000 1.352 277 c CA -0.042 56.300 56.329 0.021 0.000 1.816 277 c CB -0.100 42.424 42.510 0.024 0.000 2.598 277 c HN 0.281 nan 8.230 nan 0.000 0.598 278 T N 4.062 118.683 114.554 0.113 0.000 2.762 278 T HA 0.311 4.633 4.350 -0.046 0.000 0.303 278 T C 0.045 174.896 174.700 0.252 0.000 0.977 278 T CA -0.268 61.949 62.100 0.195 0.000 0.961 278 T CB 0.016 69.045 68.868 0.267 0.000 0.944 278 T HN 0.777 nan 8.240 nan 0.000 0.481 279 c N 2.796 121.508 118.600 0.186 0.000 2.399 279 c HA 1.025 5.567 4.570 -0.046 0.000 0.348 279 c C 1.064 175.221 174.090 0.111 0.000 1.183 279 c CA -0.456 55.969 56.329 0.160 0.000 2.023 279 c CB 0.993 43.566 42.510 0.106 0.000 2.361 279 c HN 1.117 nan 8.230 nan 0.000 0.521 280 G N 0.038 108.873 108.800 0.058 0.000 2.547 280 G HA2 0.568 4.500 3.960 -0.046 0.000 0.291 280 G HA3 0.568 4.500 3.960 -0.046 0.000 0.291 280 G C -1.670 173.132 174.900 -0.163 0.000 1.471 280 G CA -0.545 44.582 45.100 0.044 0.000 0.798 280 G HN 0.424 nan 8.290 nan 0.000 0.504 281 F N 1.379 121.273 119.950 -0.093 0.000 2.445 281 F HA 0.488 4.987 4.527 -0.047 0.000 0.359 281 F C 1.527 176.953 175.800 -0.624 0.000 1.101 281 F CA 0.359 58.206 58.000 -0.256 0.000 1.177 281 F CB 2.018 40.950 39.000 -0.113 0.000 1.110 281 F HN 0.611 nan 8.300 nan 0.000 0.522 282 A N 2.462 124.955 122.820 -0.544 0.000 2.016 282 A HA 0.219 4.511 4.320 -0.046 0.000 0.217 282 A C 0.772 178.282 177.584 -0.123 0.000 1.162 282 A CA 1.233 52.967 52.037 -0.505 0.000 0.662 282 A CB -0.272 18.577 19.000 -0.251 0.000 0.812 282 A HN 0.733 nan 8.150 nan 0.000 0.450 283 S N -3.202 112.492 115.700 -0.010 0.000 2.669 283 S HA 0.216 4.658 4.470 -0.046 0.000 0.266 283 S C -0.152 174.493 174.600 0.075 0.000 1.149 283 S CA -0.318 57.895 58.200 0.022 0.000 0.842 283 S CB 0.035 63.238 63.200 0.005 0.000 1.160 283 S HN 0.018 nan 8.310 nan 0.000 0.487 284 N N 0.574 119.287 118.700 0.022 0.000 2.512 284 N HA 0.047 4.760 4.740 -0.046 0.000 0.183 284 N C 1.114 176.667 175.510 0.072 0.000 1.073 284 N CA 0.849 53.913 53.050 0.023 0.000 0.911 284 N CB -0.211 38.266 38.487 -0.017 0.000 0.964 284 N HN 0.646 nan 8.380 nan 0.000 0.447 285 K N -0.545 119.884 120.400 0.049 0.000 2.313 285 K HA 0.085 4.378 4.320 -0.046 0.000 0.197 285 K C -0.315 176.274 176.600 -0.018 0.000 1.061 285 K CA 0.672 56.968 56.287 0.015 0.000 0.980 285 K CB 0.516 33.013 32.500 -0.005 0.000 0.888 285 K HN -0.102 nan 8.250 nan 0.000 0.502 286 T N 0.962 115.509 114.554 -0.013 0.000 2.861 286 T HA 0.459 4.782 4.350 -0.046 0.000 0.287 286 T C -0.640 173.964 174.700 -0.161 0.000 1.003 286 T CA -0.605 61.436 62.100 -0.097 0.000 0.977 286 T CB 2.042 70.861 68.868 -0.081 0.000 0.996 286 T HN 0.015 nan 8.240 nan 0.000 0.448 287 I N 2.692 123.083 120.570 -0.298 0.000 2.378 287 I HA 0.373 4.515 4.170 -0.046 0.000 0.291 287 I C -0.009 175.964 176.117 -0.241 0.000 0.992 287 I CA -0.652 60.405 61.300 -0.405 0.000 1.154 287 I CB 1.610 39.252 38.000 -0.597 0.000 1.315 287 I HN 0.585 nan 8.210 nan 0.000 0.448 288 E N 5.379 125.532 120.200 -0.079 0.000 2.212 288 E HA 0.547 4.869 4.350 -0.046 0.000 0.268 288 E C -1.478 175.153 176.600 0.051 0.000 0.902 288 E CA -0.719 55.669 56.400 -0.020 0.000 0.779 288 E CB 2.296 32.125 29.700 0.216 0.000 1.172 288 E HN 0.477 nan 8.360 nan 0.000 0.409 289 c N 1.739 120.162 118.600 -0.296 0.000 2.498 289 c HA 0.760 5.302 4.570 -0.046 0.000 0.316 289 c C 0.047 173.791 174.090 -0.577 0.000 1.209 289 c CA -0.909 55.315 56.329 -0.175 0.000 1.518 289 c CB 0.839 43.377 42.510 0.048 0.000 2.147 289 c HN 0.812 nan 8.230 nan 0.000 0.483 290 A N 1.769 124.327 122.820 -0.436 0.000 2.260 290 A HA 0.694 4.986 4.320 -0.046 0.000 0.312 290 A C -0.042 177.525 177.584 -0.028 0.000 1.321 290 A CA -0.156 51.719 52.037 -0.270 0.000 0.928 290 A CB -0.149 18.687 19.000 -0.273 0.000 1.158 290 A HN 1.004 nan 8.150 nan 0.000 0.542 291 c N 0.968 119.577 118.600 0.016 0.000 2.656 291 c HA 0.795 5.338 4.570 -0.046 0.000 0.404 291 c C 0.516 174.634 174.090 0.047 0.000 1.423 291 c CA -0.833 55.521 56.329 0.042 0.000 1.784 291 c CB 1.240 43.788 42.510 0.063 0.000 2.093 291 c HN 0.917 nan 8.230 nan 0.000 0.492 292 R N 1.160 121.690 120.500 0.050 0.000 2.387 292 R HA 0.353 4.665 4.340 -0.046 0.000 0.314 292 R C -1.543 174.822 176.300 0.108 0.000 0.958 292 R CA -0.088 56.036 56.100 0.041 0.000 0.846 292 R CB 0.785 31.086 30.300 0.001 0.000 1.147 292 R HN 0.818 nan 8.270 nan 0.000 0.447 293 D N 3.144 123.575 120.400 0.051 0.000 2.373 293 D HA 0.064 4.676 4.640 -0.046 0.000 0.227 293 D C -0.042 176.107 176.300 -0.251 0.000 1.091 293 D CA -0.208 53.783 54.000 -0.015 0.000 0.840 293 D CB 1.368 42.182 40.800 0.023 0.000 1.060 293 D HN 0.597 nan 8.370 nan 0.000 0.502 294 N N 1.544 119.903 118.700 -0.568 0.000 2.398 294 N HA 0.004 4.716 4.740 -0.046 0.000 0.188 294 N C 0.578 175.775 175.510 -0.521 0.000 1.122 294 N CA 0.448 53.238 53.050 -0.434 0.000 0.866 294 N CB 0.517 38.851 38.487 -0.255 0.000 0.970 294 N HN 0.140 nan 8.380 nan 0.000 0.462 295 S N -1.581 113.671 115.700 -0.748 0.000 2.807 295 S HA 0.173 4.615 4.470 -0.046 0.000 0.247 295 S C 0.649 174.866 174.600 -0.640 0.000 1.078 295 S CA -0.036 57.685 58.200 -0.799 0.000 0.867 295 S CB -0.009 62.397 63.200 -1.324 0.000 0.797 295 S HN 0.281 nan 8.310 nan 0.000 0.515 296 Y N 1.449 121.656 120.300 -0.156 0.000 2.535 296 Y HA 0.461 4.984 4.550 -0.046 0.000 0.266 296 Y C 1.108 176.944 175.900 -0.106 0.000 1.088 296 Y CA 0.091 58.132 58.100 -0.098 0.000 1.285 296 Y CB 0.304 38.727 38.460 -0.060 0.000 1.166 296 Y HN 0.177 nan 8.280 nan 0.000 0.525 297 T N -1.178 113.380 114.554 0.006 0.000 2.894 297 T HA 0.664 4.986 4.350 -0.046 0.000 0.309 297 T C 0.261 174.902 174.700 -0.098 0.000 1.208 297 T CA -0.086 61.981 62.100 -0.055 0.000 1.016 297 T CB 1.570 70.416 68.868 -0.037 0.000 1.192 297 T HN 0.015 nan 8.240 nan 0.000 0.491 298 A N 2.514 125.240 122.820 -0.156 0.000 2.220 298 A HA 0.361 4.654 4.320 -0.046 0.000 0.211 298 A C 0.781 178.299 177.584 -0.109 0.000 1.176 298 A CA 0.190 52.144 52.037 -0.138 0.000 0.834 298 A CB -0.179 18.721 19.000 -0.167 0.000 0.868 298 A HN 0.722 nan 8.150 nan 0.000 0.488 299 K N 1.166 121.476 120.400 -0.149 0.000 2.382 299 K HA 0.196 4.488 4.320 -0.046 0.000 0.275 299 K C -0.312 176.290 176.600 0.002 0.000 1.009 299 K CA 0.052 56.316 56.287 -0.040 0.000 0.970 299 K CB 0.535 33.007 32.500 -0.047 0.000 0.934 299 K HN 0.286 nan 8.250 nan 0.000 0.479 300 R N 3.440 123.958 120.500 0.030 0.000 2.265 300 R HA 0.150 4.462 4.340 -0.046 0.000 0.314 300 R C -2.335 174.037 176.300 0.120 0.000 1.053 300 R CA -2.013 54.123 56.100 0.060 0.000 0.931 300 R CB 0.394 30.726 30.300 0.053 0.000 1.024 300 R HN 0.360 nan 8.270 nan 0.000 0.457 301 P HA -0.124 nan 4.420 nan 0.000 0.264 301 P C -1.034 176.417 177.300 0.252 0.000 1.183 301 P CA 0.631 63.832 63.100 0.169 0.000 0.763 301 P CB 0.255 32.040 31.700 0.141 0.000 0.807 302 F N 4.376 124.441 119.950 0.190 0.000 2.496 302 F HA 0.324 4.824 4.527 -0.046 0.000 0.341 302 F C -0.622 175.418 175.800 0.400 0.000 1.134 302 F CA -0.844 57.303 58.000 0.246 0.000 0.968 302 F CB 0.989 40.155 39.000 0.278 0.000 1.205 302 F HN -0.041 nan 8.300 nan 0.000 0.436 303 V N 5.816 125.769 119.914 0.065 0.000 2.583 303 V HA 0.291 4.384 4.120 -0.046 0.000 0.287 303 V C -0.300 175.806 176.094 0.021 0.000 1.051 303 V CA -0.548 61.827 62.300 0.124 0.000 1.010 303 V CB 1.314 33.192 31.823 0.092 0.000 0.988 303 V HN 0.583 nan 8.190 nan 0.000 0.478 304 K N 4.872 125.359 120.400 0.145 0.000 2.559 304 K HA 0.511 4.804 4.320 -0.046 0.000 0.249 304 K C -1.171 175.371 176.600 -0.098 0.000 0.958 304 K CA -0.473 55.812 56.287 -0.004 0.000 0.901 304 K CB 1.934 34.423 32.500 -0.018 0.000 1.124 304 K HN 0.537 nan 8.250 nan 0.000 0.437 305 L N 3.588 124.653 121.223 -0.265 0.000 2.265 305 L HA 0.303 4.616 4.340 -0.046 0.000 0.289 305 L C -0.513 176.169 176.870 -0.313 0.000 1.033 305 L CA -0.646 53.960 54.840 -0.390 0.000 0.814 305 L CB 0.776 42.422 42.059 -0.690 0.000 1.203 305 L HN 0.566 nan 8.230 nan 0.000 0.423 306 N N 3.930 122.496 118.700 -0.223 0.000 2.408 306 N HA 0.043 4.756 4.740 -0.046 0.000 0.257 306 N C 0.696 176.073 175.510 -0.223 0.000 1.064 306 N CA -0.272 52.676 53.050 -0.170 0.000 0.952 306 N CB 1.839 40.275 38.487 -0.085 0.000 1.093 306 N HN 0.550 nan 8.380 nan 0.000 0.490 307 V N 1.360 121.122 119.914 -0.253 0.000 3.306 307 V HA 0.071 4.164 4.120 -0.046 0.000 0.264 307 V C 1.394 177.468 176.094 -0.034 0.000 1.149 307 V CA 1.087 63.225 62.300 -0.270 0.000 1.143 307 V CB -0.451 31.192 31.823 -0.300 0.000 0.767 307 V HN 0.553 nan 8.190 nan 0.000 0.476 308 E N 1.786 121.971 120.200 -0.026 0.000 2.086 308 E HA -0.066 4.256 4.350 -0.046 0.000 0.190 308 E C 2.264 178.869 176.600 0.009 0.000 0.975 308 E CA 1.545 57.951 56.400 0.010 0.000 0.813 308 E CB -0.158 29.546 29.700 0.006 0.000 0.768 308 E HN 0.824 nan 8.360 nan 0.000 0.457 309 T N -1.773 112.776 114.554 -0.009 0.000 3.081 309 T HA 0.012 4.334 4.350 -0.046 0.000 0.250 309 T C 0.095 174.794 174.700 -0.002 0.000 1.100 309 T CA 0.066 62.165 62.100 -0.002 0.000 1.038 309 T CB 0.083 68.949 68.868 -0.003 0.000 0.962 309 T HN -0.121 nan 8.240 nan 0.000 0.516 310 D N 2.352 122.743 120.400 -0.016 0.000 2.705 310 D HA -0.113 4.500 4.640 -0.046 0.000 0.240 310 D C -0.208 176.072 176.300 -0.034 0.000 1.137 310 D CA 1.459 55.455 54.000 -0.007 0.000 0.677 310 D CB -1.673 39.160 40.800 0.055 0.000 1.049 310 D HN 0.814 nan 8.370 nan 0.000 0.427 311 T N -2.653 111.861 114.554 -0.067 0.000 2.861 311 T HA 0.811 5.133 4.350 -0.046 0.000 0.287 311 T C -0.242 174.406 174.700 -0.088 0.000 1.003 311 T CA -0.462 61.611 62.100 -0.044 0.000 0.977 311 T CB 2.597 71.459 68.868 -0.009 0.000 0.996 311 T HN 0.314 nan 8.240 nan 0.000 0.448 312 A N 2.062 124.841 122.820 -0.068 0.000 2.380 312 A HA 0.862 5.154 4.320 -0.046 0.000 0.315 312 A C -0.596 177.008 177.584 0.034 0.000 1.101 312 A CA -0.833 51.151 52.037 -0.089 0.000 0.771 312 A CB 1.640 20.500 19.000 -0.232 0.000 1.287 312 A HN 0.950 nan 8.150 nan 0.000 0.436 313 E N 1.173 121.439 120.200 0.110 0.000 2.292 313 E HA 0.617 4.939 4.350 -0.046 0.000 0.272 313 E C -1.731 175.023 176.600 0.255 0.000 0.881 313 E CA -0.444 56.062 56.400 0.176 0.000 0.754 313 E CB 1.550 31.419 29.700 0.282 0.000 1.201 313 E HN 0.604 nan 8.360 nan 0.000 0.425 314 I N 3.717 124.339 120.570 0.087 0.000 2.436 314 I HA 0.547 4.690 4.170 -0.046 0.000 0.289 314 I C -0.198 175.791 176.117 -0.213 0.000 1.010 314 I CA -0.758 60.596 61.300 0.090 0.000 1.098 314 I CB 1.719 39.789 38.000 0.117 0.000 1.266 314 I HN 0.322 nan 8.210 nan 0.000 0.434 315 R N 5.260 125.561 120.500 -0.333 0.000 2.808 315 R HA 0.645 4.957 4.340 -0.046 0.000 0.272 315 R C -1.271 174.946 176.300 -0.138 0.000 0.995 315 R CA -1.138 54.617 56.100 -0.575 0.000 0.917 315 R CB 2.479 31.926 30.300 -1.423 0.000 1.217 315 R HN 0.455 nan 8.270 nan 0.000 0.471 316 L N 2.342 123.513 121.223 -0.086 0.000 2.426 316 L HA 0.265 4.577 4.340 -0.046 0.000 0.271 316 L C 0.707 177.641 176.870 0.106 0.000 1.169 316 L CA -0.080 54.787 54.840 0.044 0.000 0.836 316 L CB 0.254 42.312 42.059 -0.001 0.000 1.112 316 L HN 0.412 nan 8.230 nan 0.000 0.465 317 M N 1.784 121.465 119.600 0.134 0.000 2.260 317 M HA -0.103 4.349 4.480 -0.046 0.000 0.348 317 M C 1.018 177.326 176.300 0.014 0.000 1.342 317 M CA 0.182 55.503 55.300 0.035 0.000 1.040 317 M CB 0.507 33.078 32.600 -0.049 0.000 1.810 317 M HN 0.807 nan 8.290 nan 0.000 0.453 318 c N 2.365 120.959 118.600 -0.010 0.000 2.533 318 c HA -0.002 4.540 4.570 -0.046 0.000 0.272 318 c C 1.675 175.763 174.090 -0.003 0.000 1.371 318 c CA 0.412 56.745 56.329 0.006 0.000 1.758 318 c CB -0.355 42.156 42.510 0.002 0.000 1.972 318 c HN 0.904 nan 8.230 nan 0.000 0.522 319 T N 1.294 115.799 114.554 -0.081 0.000 2.939 319 T HA -0.065 4.257 4.350 -0.046 0.000 0.312 319 T C 1.255 175.847 174.700 -0.179 0.000 1.064 319 T CA 0.948 62.958 62.100 -0.150 0.000 1.136 319 T CB 0.400 69.117 68.868 -0.252 0.000 1.035 319 T HN 0.776 nan 8.240 nan 0.000 0.538 320 E N 1.930 121.962 120.200 -0.281 0.000 2.338 320 E HA -0.041 4.281 4.350 -0.046 0.000 0.197 320 E C 0.485 176.462 176.600 -1.038 0.000 1.007 320 E CA 0.563 56.630 56.400 -0.556 0.000 0.849 320 E CB -0.170 29.332 29.700 -0.329 0.000 0.774 320 E HN 0.500 nan 8.360 nan 0.000 0.506 321 T N 2.520 116.687 114.554 -0.646 0.000 3.781 321 T HA 0.096 4.419 4.350 -0.046 0.000 0.286 321 T C -0.945 173.439 174.700 -0.526 0.000 1.277 321 T CA -0.389 61.350 62.100 -0.603 0.000 1.136 321 T CB -0.660 67.904 68.868 -0.506 0.000 1.202 321 T HN 0.086 nan 8.240 nan 0.000 0.884 322 Y N 1.564 121.732 120.300 -0.221 0.000 2.544 322 Y HA 0.137 4.659 4.550 -0.046 0.000 0.330 322 Y C 1.234 177.010 175.900 -0.207 0.000 1.136 322 Y CA -1.145 56.842 58.100 -0.188 0.000 1.417 322 Y CB 0.081 38.465 38.460 -0.126 0.000 1.229 322 Y HN 0.452 nan 8.280 nan 0.000 0.532 323 L N 1.116 122.312 121.223 -0.044 0.000 2.554 323 L HA 0.108 4.421 4.340 -0.046 0.000 0.225 323 L C 0.621 177.474 176.870 -0.028 0.000 1.104 323 L CA 0.132 54.915 54.840 -0.095 0.000 0.866 323 L CB 0.063 42.050 42.059 -0.121 0.000 1.047 323 L HN 0.582 nan 8.230 nan 0.000 0.468 324 D N 0.227 120.622 120.400 -0.010 0.000 2.358 324 D HA 0.194 4.807 4.640 -0.046 0.000 0.244 324 D C -0.369 175.919 176.300 -0.019 0.000 1.163 324 D CA 0.432 54.422 54.000 -0.016 0.000 0.945 324 D CB 1.325 42.107 40.800 -0.030 0.000 1.152 324 D HN -0.150 nan 8.370 nan 0.000 0.451 325 T N 2.747 117.282 114.554 -0.032 0.000 2.881 325 T HA 0.443 4.765 4.350 -0.046 0.000 0.291 325 T C -2.430 172.232 174.700 -0.063 0.000 0.990 325 T CA -1.193 60.880 62.100 -0.045 0.000 0.976 325 T CB 2.020 70.857 68.868 -0.052 0.000 0.970 325 T HN 0.185 nan 8.240 nan 0.000 0.438 326 P HA 0.515 nan 4.420 nan 0.000 0.274 326 P C -0.519 176.754 177.300 -0.044 0.000 1.260 326 P CA -0.690 62.378 63.100 -0.054 0.000 0.793 326 P CB 0.578 32.243 31.700 -0.058 0.000 1.048 327 R N -2.069 118.414 120.500 -0.028 0.000 2.687 327 R HA 0.535 4.848 4.340 -0.046 0.000 0.265 327 R C -3.208 173.099 176.300 0.012 0.000 1.048 327 R CA -1.713 54.382 56.100 -0.008 0.000 0.884 327 R CB 0.537 30.863 30.300 0.044 0.000 1.258 327 R HN 0.172 nan 8.270 nan 0.000 0.469 328 P HA 0.197 nan 4.420 nan 0.000 0.282 328 P C -0.894 176.481 177.300 0.125 0.000 1.287 328 P CA -0.325 62.803 63.100 0.046 0.000 0.792 328 P CB 0.380 32.086 31.700 0.010 0.000 1.163 329 D N 0.004 120.459 120.400 0.091 0.000 2.419 329 D HA 0.023 4.636 4.640 -0.046 0.000 0.236 329 D C -0.098 176.262 176.300 0.100 0.000 1.165 329 D CA 0.591 54.633 54.000 0.069 0.000 0.882 329 D CB -0.208 40.614 40.800 0.036 0.000 1.201 329 D HN 0.249 nan 8.370 nan 0.000 0.443 330 D N 0.137 120.504 120.400 -0.056 0.000 2.487 330 D HA 0.276 4.888 4.640 -0.046 0.000 0.243 330 D C 1.545 177.734 176.300 -0.184 0.000 1.154 330 D CA 0.919 54.743 54.000 -0.294 0.000 0.876 330 D CB 0.459 41.091 40.800 -0.280 0.000 1.161 330 D HN 0.598 nan 8.370 nan 0.000 0.478 331 G N 1.946 110.584 108.800 -0.271 0.000 2.162 331 G HA2 -0.358 3.574 3.960 -0.046 0.000 0.260 331 G HA3 -0.358 3.574 3.960 -0.046 0.000 0.260 331 G C 1.176 176.154 174.900 0.131 0.000 0.976 331 G CA 0.900 45.988 45.100 -0.020 0.000 0.655 331 G HN 0.593 nan 8.290 nan 0.000 0.533 332 S N -0.673 115.161 115.700 0.222 0.000 2.470 332 S HA 0.285 4.727 4.470 -0.046 0.000 0.225 332 S C 1.210 175.866 174.600 0.092 0.000 1.006 332 S CA 0.490 58.766 58.200 0.127 0.000 0.934 332 S CB 0.027 63.287 63.200 0.101 0.000 0.778 332 S HN 0.579 nan 8.310 nan 0.000 0.517 333 I N 4.469 125.111 120.570 0.120 0.000 2.574 333 I HA 0.060 4.202 4.170 -0.046 0.000 0.291 333 I C 0.939 177.072 176.117 0.026 0.000 1.131 333 I CA -0.213 61.081 61.300 -0.011 0.000 1.352 333 I CB -0.217 37.665 38.000 -0.196 0.000 1.431 333 I HN 0.275 nan 8.210 nan 0.000 0.543 334 T N 2.936 117.493 114.554 0.004 0.000 2.802 334 T HA 0.617 4.939 4.350 -0.046 0.000 0.305 334 T C 0.556 175.252 174.700 -0.007 0.000 1.053 334 T CA 0.039 62.142 62.100 0.004 0.000 1.058 334 T CB 1.519 70.385 68.868 -0.003 0.000 0.988 334 T HN 1.053 nan 8.240 nan 0.000 0.539 335 G N 1.452 110.249 108.800 -0.005 0.000 2.498 335 G HA2 0.191 4.124 3.960 -0.046 0.000 0.651 335 G HA3 0.191 4.124 3.960 -0.046 0.000 0.651 335 G C -2.878 172.016 174.900 -0.009 0.000 1.284 335 G CA -0.543 44.550 45.100 -0.012 0.000 0.950 335 G HN 0.886 nan 8.290 nan 0.000 0.511 336 P HA 0.433 nan 4.420 nan 0.000 0.293 336 P C 1.346 178.637 177.300 -0.015 0.000 1.304 336 P CA 0.040 63.132 63.100 -0.013 0.000 0.767 336 P CB 0.431 32.119 31.700 -0.019 0.000 1.247 337 c N -0.083 118.509 118.600 -0.013 0.000 2.403 337 c HA -0.122 4.420 4.570 -0.046 0.000 0.277 337 c C 2.332 176.404 174.090 -0.030 0.000 1.248 337 c CA 1.353 57.675 56.329 -0.011 0.000 1.762 337 c CB -1.403 41.105 42.510 -0.005 0.000 2.014 337 c HN 0.652 nan 8.230 nan 0.000 0.486 338 E N 0.924 121.095 120.200 -0.048 0.000 2.482 338 E HA 0.005 4.328 4.350 -0.046 0.000 0.196 338 E C 0.613 177.175 176.600 -0.064 0.000 1.047 338 E CA 0.289 56.648 56.400 -0.068 0.000 0.869 338 E CB -0.364 29.286 29.700 -0.083 0.000 0.836 338 E HN 0.450 nan 8.360 nan 0.000 0.520 339 S N 2.228 117.895 115.700 -0.055 0.000 2.549 339 S HA 0.062 4.504 4.470 -0.046 0.000 0.283 339 S C 0.989 175.541 174.600 -0.080 0.000 1.320 339 S CA -0.535 57.628 58.200 -0.061 0.000 1.058 339 S CB 0.759 63.928 63.200 -0.052 0.000 0.882 339 S HN 0.209 nan 8.310 nan 0.000 0.498 340 N N 2.745 121.398 118.700 -0.078 0.000 2.047 340 N HA -0.053 4.659 4.740 -0.046 0.000 0.193 340 N C 1.794 177.221 175.510 -0.139 0.000 1.055 340 N CA 1.599 54.600 53.050 -0.081 0.000 0.847 340 N CB -0.687 37.778 38.487 -0.037 0.000 1.038 340 N HN 0.682 nan 8.380 nan 0.000 0.427 341 G N 0.053 108.769 108.800 -0.140 0.000 2.805 341 G HA2 0.045 3.977 3.960 -0.046 0.000 0.214 341 G HA3 0.045 3.977 3.960 -0.046 0.000 0.214 341 G C 0.011 174.863 174.900 -0.081 0.000 1.220 341 G CA 0.046 45.094 45.100 -0.085 0.000 0.854 341 G HN 0.154 nan 8.290 nan 0.000 0.623 342 D N -0.301 120.036 120.400 -0.105 0.000 2.268 342 D HA 0.433 5.045 4.640 -0.046 0.000 0.249 342 D C 0.058 176.301 176.300 -0.096 0.000 1.008 342 D CA -0.448 53.504 54.000 -0.082 0.000 0.939 342 D CB 1.513 42.276 40.800 -0.062 0.000 1.170 342 D HN 0.144 nan 8.370 nan 0.000 0.468 343 K N -0.180 120.177 120.400 -0.072 0.000 3.069 343 K HA -0.179 4.114 4.320 -0.046 0.000 0.267 343 K C 1.051 177.598 176.600 -0.089 0.000 1.082 343 K CA 0.537 56.781 56.287 -0.073 0.000 0.782 343 K CB -1.181 31.281 32.500 -0.064 0.000 1.230 343 K HN 0.624 nan 8.250 nan 0.000 0.488 344 G N 0.305 109.050 108.800 -0.092 0.000 2.551 344 G HA2 -0.070 3.862 3.960 -0.046 0.000 0.216 344 G HA3 -0.070 3.862 3.960 -0.046 0.000 0.216 344 G C 0.338 175.151 174.900 -0.145 0.000 1.137 344 G CA 0.460 45.496 45.100 -0.106 0.000 0.798 344 G HN 0.450 nan 8.290 nan 0.000 0.536 345 S N 0.047 115.663 115.700 -0.141 0.000 2.565 345 S HA 0.574 5.016 4.470 -0.046 0.000 0.276 345 S C 0.546 175.062 174.600 -0.140 0.000 1.326 345 S CA 0.133 58.231 58.200 -0.171 0.000 1.045 345 S CB 1.257 64.374 63.200 -0.139 0.000 0.918 345 S HN 1.671 nan 8.310 nan 0.000 0.505 346 G N 1.031 109.741 108.800 -0.151 0.000 2.712 346 G HA2 0.458 4.391 3.960 -0.046 0.000 0.683 346 G HA3 0.458 4.391 3.960 -0.046 0.000 0.683 346 G C -0.134 174.701 174.900 -0.108 0.000 1.320 346 G CA -0.338 44.696 45.100 -0.110 0.000 0.847 346 G HN 2.284 nan 8.290 nan 0.000 0.553 347 G N -1.507 107.250 108.800 -0.072 0.000 2.320 347 G HA2 0.662 4.595 3.960 -0.046 0.000 0.296 347 G HA3 0.662 4.595 3.960 -0.046 0.000 0.296 347 G C -1.571 173.313 174.900 -0.026 0.000 1.306 347 G CA 0.180 45.245 45.100 -0.059 0.000 0.836 347 G HN 1.914 nan 8.290 nan 0.000 0.517 348 I N -0.087 120.460 120.570 -0.037 0.000 2.743 348 I HA 0.431 4.573 4.170 -0.046 0.000 0.292 348 I C -0.342 175.681 176.117 -0.158 0.000 1.343 348 I CA -0.889 60.387 61.300 -0.039 0.000 1.038 348 I CB 2.049 40.056 38.000 0.012 0.000 1.311 348 I HN 0.627 nan 8.210 nan 0.000 0.426 349 K N 4.907 125.014 120.400 -0.488 0.000 2.451 349 K HA 0.403 4.695 4.320 -0.046 0.000 0.280 349 K C -0.293 176.238 176.600 -0.114 0.000 1.020 349 K CA 0.225 56.251 56.287 -0.435 0.000 1.008 349 K CB 0.711 32.694 32.500 -0.861 0.000 0.917 349 K HN 0.769 nan 8.250 nan 0.000 0.478 350 G N 1.985 110.794 108.800 0.015 0.000 2.481 350 G HA2 0.537 4.469 3.960 -0.046 0.000 0.315 350 G HA3 0.537 4.469 3.960 -0.046 0.000 0.315 350 G C -0.609 174.410 174.900 0.198 0.000 1.231 350 G CA -0.930 44.240 45.100 0.116 0.000 0.968 350 G HN 0.714 nan 8.290 nan 0.000 0.482 351 G N -1.009 107.924 108.800 0.221 0.000 2.444 351 G HA2 0.554 4.486 3.960 -0.046 0.000 0.268 351 G HA3 0.554 4.486 3.960 -0.046 0.000 0.268 351 G C -1.349 173.744 174.900 0.322 0.000 1.203 351 G CA -0.274 44.970 45.100 0.239 0.000 0.835 351 G HN 0.821 nan 8.290 nan 0.000 0.543 352 F N 1.821 121.810 119.950 0.065 0.000 2.639 352 F HA 0.548 5.047 4.527 -0.046 0.000 0.326 352 F C -1.461 174.289 175.800 -0.084 0.000 1.150 352 F CA -1.050 56.902 58.000 -0.080 0.000 1.057 352 F CB 1.334 40.306 39.000 -0.047 0.000 1.300 352 F HN 0.587 nan 8.300 nan 0.000 0.486 353 V N 5.307 124.817 119.914 -0.674 0.000 3.087 353 V HA 0.536 4.629 4.120 -0.046 0.000 0.306 353 V C -1.486 174.201 176.094 -0.677 0.000 1.187 353 V CA -0.588 61.365 62.300 -0.577 0.000 0.999 353 V CB 2.496 34.236 31.823 -0.138 0.000 1.049 353 V HN 0.842 nan 8.190 nan 0.000 0.431 354 H N 2.905 121.790 119.070 -0.308 0.000 2.473 354 H HA 0.500 5.028 4.556 -0.047 0.000 0.327 354 H C -0.254 175.123 175.328 0.082 0.000 1.105 354 H CA -0.095 55.887 56.048 -0.110 0.000 1.280 354 H CB 1.328 31.036 29.762 -0.091 0.000 1.450 354 H HN 0.598 nan 8.280 nan 0.000 0.492 355 Q N 3.618 123.612 119.800 0.323 0.000 2.431 355 Q HA 0.255 4.567 4.340 -0.046 0.000 0.249 355 Q C -0.728 175.430 176.000 0.264 0.000 1.025 355 Q CA -0.820 55.175 55.803 0.321 0.000 0.835 355 Q CB 0.344 29.407 28.738 0.541 0.000 1.207 355 Q HN 0.606 nan 8.270 nan 0.000 0.490 356 R N 3.780 124.393 120.500 0.187 0.000 2.216 356 R HA 0.346 4.659 4.340 -0.046 0.000 0.332 356 R C -0.423 175.948 176.300 0.119 0.000 1.056 356 R CA 0.284 56.469 56.100 0.140 0.000 0.901 356 R CB 0.725 31.080 30.300 0.091 0.000 1.039 356 R HN 0.518 nan 8.270 nan 0.000 0.456 357 M N 1.024 120.697 119.600 0.122 0.000 2.724 357 M HA 0.371 4.823 4.480 -0.046 0.000 0.310 357 M C 1.127 177.464 176.300 0.063 0.000 1.217 357 M CA -0.563 54.791 55.300 0.090 0.000 0.894 357 M CB 1.833 34.494 32.600 0.101 0.000 1.719 357 M HN 0.656 nan 8.290 nan 0.000 0.479 358 A N 0.321 123.166 122.820 0.042 0.000 1.859 358 A HA -0.152 4.141 4.320 -0.046 0.000 0.218 358 A C 1.578 179.180 177.584 0.029 0.000 1.242 358 A CA 2.378 54.431 52.037 0.027 0.000 0.661 358 A CB -0.910 18.100 19.000 0.017 0.000 0.842 358 A HN 0.741 nan 8.150 nan 0.000 0.455 359 S N -0.591 115.126 115.700 0.028 0.000 2.537 359 S HA 0.360 4.802 4.470 -0.046 0.000 0.246 359 S C -0.065 174.559 174.600 0.040 0.000 1.036 359 S CA -0.255 57.962 58.200 0.028 0.000 1.041 359 S CB -0.183 63.027 63.200 0.016 0.000 0.799 359 S HN 0.538 nan 8.310 nan 0.000 0.456 360 K N 1.254 121.691 120.400 0.063 0.000 2.542 360 K HA 0.486 4.779 4.320 -0.046 0.000 0.259 360 K C -1.916 174.774 176.600 0.149 0.000 0.932 360 K CA -0.570 55.775 56.287 0.096 0.000 0.820 360 K CB 1.764 34.309 32.500 0.074 0.000 1.345 360 K HN 0.214 nan 8.250 nan 0.000 0.432 361 I N 1.920 122.597 120.570 0.179 0.000 2.493 361 I HA 0.589 4.731 4.170 -0.046 0.000 0.298 361 I C -0.457 175.806 176.117 0.244 0.000 0.998 361 I CA -0.421 61.001 61.300 0.204 0.000 1.137 361 I CB 1.839 39.938 38.000 0.165 0.000 1.310 361 I HN 0.731 nan 8.210 nan 0.000 0.445 362 G N 6.401 115.324 108.800 0.206 0.000 2.470 362 G HA2 0.593 4.525 3.960 -0.046 0.000 0.320 362 G HA3 0.593 4.525 3.960 -0.046 0.000 0.320 362 G C -1.175 173.629 174.900 -0.160 0.000 1.245 362 G CA -0.700 44.316 45.100 -0.140 0.000 0.935 362 G HN 0.589 nan 8.290 nan 0.000 0.476 363 R N 1.185 121.449 120.500 -0.393 0.000 2.393 363 R HA 0.343 4.656 4.340 -0.046 0.000 0.315 363 R C -1.406 174.554 176.300 -0.566 0.000 0.952 363 R CA -0.563 55.338 56.100 -0.331 0.000 0.842 363 R CB 1.980 32.270 30.300 -0.016 0.000 1.163 363 R HN 0.527 nan 8.270 nan 0.000 0.450 364 W N 2.833 123.818 121.300 -0.525 0.000 2.520 364 W HA 0.425 5.059 4.660 -0.044 0.000 0.323 364 W C -0.432 175.852 176.519 -0.391 0.000 1.062 364 W CA -0.232 56.859 57.345 -0.424 0.000 1.215 364 W CB 0.911 30.063 29.460 -0.513 0.000 1.340 364 W HN 0.438 nan 8.180 nan 0.000 0.516 365 Y N 0.930 121.345 120.300 0.193 0.000 2.581 365 Y HA 0.599 5.122 4.550 -0.046 0.000 0.345 365 Y C 0.206 176.219 175.900 0.187 0.000 1.036 365 Y CA -1.282 56.945 58.100 0.213 0.000 1.042 365 Y CB 2.268 40.818 38.460 0.150 0.000 1.289 365 Y HN 0.311 nan 8.280 nan 0.000 0.471 366 S N 1.582 117.481 115.700 0.330 0.000 2.570 366 S HA 0.951 5.394 4.470 -0.046 0.000 0.286 366 S C -1.082 173.647 174.600 0.215 0.000 1.099 366 S CA -1.054 57.302 58.200 0.259 0.000 0.913 366 S CB 2.636 65.919 63.200 0.138 0.000 1.085 366 S HN 0.846 nan 8.310 nan 0.000 0.480 367 R N -0.600 120.029 120.500 0.215 0.000 2.739 367 R HA 0.653 4.966 4.340 -0.046 0.000 0.271 367 R C -0.720 175.655 176.300 0.125 0.000 1.010 367 R CA -0.832 55.339 56.100 0.119 0.000 0.897 367 R CB 0.541 30.844 30.300 0.005 0.000 1.236 367 R HN 0.717 nan 8.270 nan 0.000 0.466 368 T N -0.460 114.139 114.554 0.075 0.000 2.903 368 T HA 0.066 4.388 4.350 -0.046 0.000 0.314 368 T C 1.004 175.744 174.700 0.068 0.000 1.078 368 T CA -0.438 61.698 62.100 0.061 0.000 1.114 368 T CB 0.600 69.479 68.868 0.018 0.000 0.987 368 T HN 0.620 nan 8.240 nan 0.000 0.548 369 M N 1.716 121.352 119.600 0.060 0.000 2.254 369 M HA 0.140 4.593 4.480 -0.046 0.000 0.265 369 M C 1.426 177.749 176.300 0.038 0.000 1.066 369 M CA 0.864 56.199 55.300 0.059 0.000 1.123 369 M CB -0.361 32.265 32.600 0.043 0.000 1.388 369 M HN 0.789 nan 8.290 nan 0.000 0.425 370 S N -0.099 115.614 115.700 0.022 0.000 2.545 370 S HA 0.123 4.565 4.470 -0.046 0.000 0.275 370 S C 1.014 175.613 174.600 -0.001 0.000 1.299 370 S CA -0.326 57.879 58.200 0.007 0.000 1.048 370 S CB 0.669 63.866 63.200 -0.005 0.000 0.938 370 S HN 0.355 nan 8.310 nan 0.000 0.496 371 K N 2.343 122.742 120.400 -0.001 0.000 2.217 371 K HA -0.008 4.284 4.320 -0.046 0.000 0.202 371 K C 1.378 177.966 176.600 -0.020 0.000 1.051 371 K CA 1.397 57.681 56.287 -0.005 0.000 0.952 371 K CB -0.014 32.488 32.500 0.004 0.000 0.736 371 K HN 0.617 nan 8.250 nan 0.000 0.453 372 T N 0.061 114.599 114.554 -0.027 0.000 3.018 372 T HA 0.112 4.435 4.350 -0.046 0.000 0.246 372 T C 0.455 175.116 174.700 -0.065 0.000 1.026 372 T CA 0.268 62.343 62.100 -0.041 0.000 1.081 372 T CB 0.452 69.300 68.868 -0.033 0.000 0.970 372 T HN 0.007 nan 8.240 nan 0.000 0.475 373 K N 1.102 121.464 120.400 -0.064 0.000 2.185 373 K HA 0.508 4.801 4.320 -0.046 0.000 0.240 373 K C -0.144 176.378 176.600 -0.130 0.000 0.983 373 K CA -0.819 55.411 56.287 -0.094 0.000 0.873 373 K CB 1.504 33.972 32.500 -0.054 0.000 1.118 373 K HN -0.122 nan 8.250 nan 0.000 0.441 374 R N 1.396 121.756 120.500 -0.233 0.000 4.609 374 R HA 0.202 4.514 4.340 -0.046 0.000 0.235 374 R C -0.468 175.761 176.300 -0.118 0.000 1.836 374 R CA -0.006 55.890 56.100 -0.340 0.000 1.564 374 R CB -0.013 29.692 30.300 -0.992 0.000 1.382 374 R HN 0.246 nan 8.270 nan 0.000 0.776 375 M N 0.506 120.091 119.600 -0.025 0.000 2.243 375 M HA 0.380 4.832 4.480 -0.046 0.000 0.324 375 M C 0.540 176.867 176.300 0.046 0.000 1.031 375 M CA -0.375 54.951 55.300 0.043 0.000 0.949 375 M CB 1.482 34.103 32.600 0.035 0.000 1.615 375 M HN 0.485 nan 8.290 nan 0.000 0.430 376 G N 2.962 111.803 108.800 0.068 0.000 2.781 376 G HA2 0.020 3.952 3.960 -0.046 0.000 0.683 376 G HA3 0.020 3.952 3.960 -0.046 0.000 0.683 376 G C -1.341 173.595 174.900 0.061 0.000 1.390 376 G CA -0.753 44.380 45.100 0.055 0.000 0.850 376 G HN 0.720 nan 8.290 nan 0.000 0.557 377 M N 0.525 120.149 119.600 0.039 0.000 2.274 377 M HA 0.645 5.097 4.480 -0.046 0.000 0.272 377 M C -0.041 176.254 176.300 -0.009 0.000 1.053 377 M CA 0.531 55.853 55.300 0.038 0.000 0.978 377 M CB 1.716 34.338 32.600 0.036 0.000 1.836 377 M HN 1.873 nan 8.290 nan 0.000 0.484 378 G N 3.139 111.967 108.800 0.047 0.000 2.420 378 G HA2 0.688 4.620 3.960 -0.046 0.000 0.331 378 G HA3 0.688 4.620 3.960 -0.046 0.000 0.331 378 G C -2.173 172.696 174.900 -0.052 0.000 1.168 378 G CA -0.647 44.424 45.100 -0.049 0.000 0.936 378 G HN 0.746 nan 8.290 nan 0.000 0.479 379 L N 1.151 122.224 121.223 -0.249 0.000 2.307 379 L HA 0.739 5.051 4.340 -0.046 0.000 0.284 379 L C -1.357 175.318 176.870 -0.324 0.000 1.023 379 L CA -0.923 53.828 54.840 -0.148 0.000 0.810 379 L CB 0.867 42.833 42.059 -0.155 0.000 1.231 379 L HN 0.517 nan 8.230 nan 0.000 0.423 380 Y N 3.331 123.651 120.300 0.033 0.000 2.562 380 Y HA 0.783 5.306 4.550 -0.046 0.000 0.343 380 Y C -0.568 175.260 175.900 -0.120 0.000 1.025 380 Y CA -0.767 57.323 58.100 -0.018 0.000 1.082 380 Y CB 2.312 40.772 38.460 -0.000 0.000 1.264 380 Y HN 0.399 nan 8.280 nan 0.000 0.478 381 V N 2.157 121.981 119.914 -0.151 0.000 2.932 381 V HA 0.602 4.695 4.120 -0.046 0.000 0.307 381 V C -1.741 174.103 176.094 -0.418 0.000 1.147 381 V CA -0.765 61.165 62.300 -0.617 0.000 0.951 381 V CB 2.091 33.005 31.823 -1.515 0.000 1.031 381 V HN 0.797 nan 8.190 nan 0.000 0.426 382 K N 4.453 124.584 120.400 -0.447 0.000 2.468 382 K HA 0.630 4.922 4.320 -0.046 0.000 0.252 382 K C -2.033 174.266 176.600 -0.501 0.000 0.932 382 K CA -0.591 55.499 56.287 -0.328 0.000 0.794 382 K CB 1.905 34.339 32.500 -0.109 0.000 1.241 382 K HN 0.657 nan 8.250 nan 0.000 0.428 383 Y N 3.002 123.244 120.300 -0.097 0.000 2.323 383 Y HA 0.203 4.725 4.550 -0.046 0.000 0.331 383 Y C 0.489 176.377 175.900 -0.020 0.000 1.092 383 Y CA 0.190 58.259 58.100 -0.053 0.000 1.150 383 Y CB 0.920 39.355 38.460 -0.043 0.000 1.200 383 Y HN 0.820 nan 8.280 nan 0.000 0.472 384 D N 0.358 120.836 120.400 0.130 0.000 3.582 384 D HA -0.163 4.449 4.640 -0.046 0.000 0.258 384 D C 0.617 176.933 176.300 0.026 0.000 1.930 384 D CA 1.661 55.709 54.000 0.080 0.000 1.144 384 D CB -0.882 39.967 40.800 0.081 0.000 0.858 384 D HN 1.101 nan 8.370 nan 0.000 1.045 385 G N 0.173 108.979 108.800 0.009 0.000 2.693 385 G HA2 0.098 4.031 3.960 -0.046 0.000 0.226 385 G HA3 0.098 4.031 3.960 -0.046 0.000 0.226 385 G C -1.061 173.806 174.900 -0.055 0.000 1.354 385 G CA 0.621 45.709 45.100 -0.020 0.000 0.873 385 G HN 0.918 nan 8.290 nan 0.000 0.562 386 D N -0.113 120.236 120.400 -0.085 0.000 2.542 386 D HA 0.588 5.200 4.640 -0.046 0.000 0.252 386 D C -1.342 174.836 176.300 -0.204 0.000 1.222 386 D CA -1.991 51.917 54.000 -0.154 0.000 0.895 386 D CB 1.792 42.540 40.800 -0.087 0.000 1.207 386 D HN 0.010 nan 8.370 nan 0.000 0.558 387 P HA -0.068 nan 4.420 nan 0.000 0.221 387 P C 1.065 178.211 177.300 -0.257 0.000 1.145 387 P CA 0.749 63.536 63.100 -0.521 0.000 0.795 387 P CB 0.134 31.043 31.700 -1.317 0.000 0.775 388 W N -0.050 121.077 121.300 -0.290 0.000 2.418 388 W HA 0.012 4.644 4.660 -0.046 0.000 0.292 388 W C 2.121 178.577 176.519 -0.105 0.000 1.213 388 W CA 1.993 59.246 57.345 -0.152 0.000 1.283 388 W CB -1.891 27.526 29.460 -0.072 0.000 1.119 388 W HN 0.139 nan 8.180 nan 0.000 0.542 389 T N -4.005 110.627 114.554 0.131 0.000 2.969 389 T HA 0.081 4.403 4.350 -0.046 0.000 0.250 389 T C 0.003 174.708 174.700 0.010 0.000 1.021 389 T CA -0.129 62.009 62.100 0.064 0.000 1.003 389 T CB -0.114 68.793 68.868 0.066 0.000 1.040 389 T HN -0.324 nan 8.240 nan 0.000 0.492 390 D N 2.958 123.343 120.400 -0.024 0.000 2.382 390 D HA 0.277 4.889 4.640 -0.046 0.000 0.259 390 D C 1.075 177.342 176.300 -0.056 0.000 1.224 390 D CA 0.193 54.165 54.000 -0.047 0.000 0.894 390 D CB 1.211 41.968 40.800 -0.072 0.000 1.127 390 D HN 0.435 nan 8.370 nan 0.000 0.487 391 S N 0.999 116.673 115.700 -0.044 0.000 2.556 391 S HA 0.029 4.472 4.470 -0.046 0.000 0.216 391 S C 0.510 175.066 174.600 -0.074 0.000 0.970 391 S CA -0.547 57.624 58.200 -0.048 0.000 0.912 391 S CB 0.257 63.442 63.200 -0.025 0.000 0.790 391 S HN 0.266 nan 8.310 nan 0.000 0.504 392 D N 3.125 123.482 120.400 -0.071 0.000 2.443 392 D HA 0.425 5.038 4.640 -0.046 0.000 0.239 392 D C 0.413 176.649 176.300 -0.107 0.000 1.136 392 D CA 0.407 54.363 54.000 -0.073 0.000 0.879 392 D CB 0.926 41.694 40.800 -0.053 0.000 1.195 392 D HN 0.459 nan 8.370 nan 0.000 0.443 393 A N 2.374 125.130 122.820 -0.107 0.000 2.498 393 A HA 0.141 4.433 4.320 -0.046 0.000 0.239 393 A C -0.065 177.457 177.584 -0.102 0.000 1.068 393 A CA -0.367 51.592 52.037 -0.131 0.000 0.766 393 A CB 0.139 19.078 19.000 -0.102 0.000 1.003 393 A HN 0.412 nan 8.150 nan 0.000 0.497 394 L N 1.712 122.858 121.223 -0.128 0.000 2.416 394 L HA 0.353 4.665 4.340 -0.046 0.000 0.272 394 L C 1.065 177.981 176.870 0.075 0.000 1.161 394 L CA 0.475 55.281 54.840 -0.056 0.000 0.845 394 L CB 0.379 42.369 42.059 -0.114 0.000 1.119 394 L HN 0.772 nan 8.230 nan 0.000 0.464 395 A N 4.266 127.108 122.820 0.037 0.000 2.451 395 A HA 0.308 4.600 4.320 -0.046 0.000 0.266 395 A C -0.192 177.416 177.584 0.039 0.000 1.119 395 A CA -0.435 51.618 52.037 0.027 0.000 0.786 395 A CB -0.221 18.765 19.000 -0.023 0.000 1.061 395 A HN 0.624 nan 8.150 nan 0.000 0.503 396 L N 3.875 125.095 121.223 -0.004 0.000 2.433 396 L HA 0.246 4.558 4.340 -0.046 0.000 0.275 396 L C 1.245 177.987 176.870 -0.214 0.000 1.128 396 L CA 1.132 55.795 54.840 -0.296 0.000 0.875 396 L CB 0.607 42.534 42.059 -0.219 0.000 1.171 396 L HN 0.723 nan 8.230 nan 0.000 0.463 397 S N 3.197 118.746 115.700 -0.252 0.000 2.412 397 S HA 0.509 4.951 4.470 -0.046 0.000 0.223 397 S C 0.620 175.204 174.600 -0.027 0.000 1.048 397 S CA 0.445 58.616 58.200 -0.048 0.000 0.954 397 S CB -0.102 63.164 63.200 0.111 0.000 0.840 397 S HN 1.006 nan 8.310 nan 0.000 0.503 398 G N -0.221 108.514 108.800 -0.109 0.000 2.506 398 G HA2 0.476 4.409 3.960 -0.046 0.000 0.292 398 G HA3 0.476 4.409 3.960 -0.046 0.000 0.292 398 G C -1.902 172.919 174.900 -0.132 0.000 1.425 398 G CA -0.479 44.579 45.100 -0.070 0.000 0.788 398 G HN 0.205 nan 8.290 nan 0.000 0.490 399 V N 1.872 121.742 119.914 -0.072 0.000 2.334 399 V HA 0.231 4.324 4.120 -0.046 0.000 0.267 399 V C 1.192 177.225 176.094 -0.103 0.000 1.040 399 V CA -0.102 62.150 62.300 -0.081 0.000 0.866 399 V CB 0.861 32.667 31.823 -0.027 0.000 1.019 399 V HN 0.780 nan 8.190 nan 0.000 0.468 400 M N 3.823 123.283 119.600 -0.233 0.000 2.288 400 M HA 0.096 4.549 4.480 -0.046 0.000 0.266 400 M C 0.101 176.326 176.300 -0.125 0.000 1.072 400 M CA 1.295 56.328 55.300 -0.445 0.000 1.132 400 M CB 0.324 32.368 32.600 -0.926 0.000 1.386 400 M HN 0.435 nan 8.290 nan 0.000 0.432 401 V N 0.568 120.447 119.914 -0.059 0.000 2.623 401 V HA 0.238 4.330 4.120 -0.046 0.000 0.304 401 V C -0.056 176.045 176.094 0.011 0.000 1.054 401 V CA -1.103 61.205 62.300 0.014 0.000 0.882 401 V CB 1.820 33.671 31.823 0.046 0.000 1.002 401 V HN 0.358 nan 8.190 nan 0.000 0.424 402 S N 4.386 120.093 115.700 0.011 0.000 2.600 402 S HA 0.251 4.694 4.470 -0.046 0.000 0.265 402 S C 1.117 175.730 174.600 0.023 0.000 1.325 402 S CA -0.155 58.051 58.200 0.010 0.000 1.002 402 S CB 0.680 63.880 63.200 0.000 0.000 0.921 402 S HN 0.734 nan 8.310 nan 0.000 0.554 403 M N 0.559 120.172 119.600 0.022 0.000 2.346 403 M HA -0.044 4.408 4.480 -0.046 0.000 0.263 403 M C 1.327 177.645 176.300 0.029 0.000 1.064 403 M CA 1.648 56.964 55.300 0.026 0.000 1.083 403 M CB -0.808 31.805 32.600 0.021 0.000 1.399 403 M HN 0.810 nan 8.290 nan 0.000 0.435 404 E N 0.098 120.313 120.200 0.025 0.000 2.371 404 E HA 0.058 4.381 4.350 -0.046 0.000 0.194 404 E C 0.061 176.682 176.600 0.036 0.000 1.012 404 E CA 0.432 56.847 56.400 0.025 0.000 0.860 404 E CB 0.110 29.818 29.700 0.015 0.000 0.811 404 E HN 0.443 nan 8.360 nan 0.000 0.502 405 E N 0.713 120.939 120.200 0.042 0.000 2.212 405 E HA 0.264 4.586 4.350 -0.046 0.000 0.270 405 E C -2.416 174.240 176.600 0.093 0.000 0.956 405 E CA -2.494 53.941 56.400 0.057 0.000 0.825 405 E CB 1.265 30.992 29.700 0.045 0.000 1.167 405 E HN -0.059 nan 8.360 nan 0.000 0.400 406 P HA 0.155 nan 4.420 nan 0.000 0.276 406 P C -0.415 177.044 177.300 0.266 0.000 1.230 406 P CA -0.308 62.930 63.100 0.229 0.000 0.776 406 P CB 0.694 32.514 31.700 0.200 0.000 0.888 407 G N 2.312 111.307 108.800 0.326 0.000 2.990 407 G HA2 0.395 4.327 3.960 -0.046 0.000 0.300 407 G HA3 0.395 4.327 3.960 -0.046 0.000 0.300 407 G C -0.877 174.218 174.900 0.325 0.000 1.498 407 G CA -0.396 44.867 45.100 0.273 0.000 1.074 407 G HN 0.355 nan 8.290 nan 0.000 0.542 408 W N 0.948 122.321 121.300 0.122 0.000 2.953 408 W HA 0.510 5.143 4.660 -0.044 0.000 0.645 408 W C 0.271 176.997 176.519 0.345 0.000 2.257 408 W CA -0.485 56.973 57.345 0.189 0.000 0.975 408 W CB -0.458 29.060 29.460 0.097 0.000 3.159 408 W HN 0.301 nan 8.180 nan 0.000 0.653 409 Y N 1.631 122.204 120.300 0.455 0.000 2.457 409 Y HA 0.295 4.817 4.550 -0.046 0.000 0.341 409 Y C 0.740 176.858 175.900 0.363 0.000 1.240 409 Y CA -1.000 57.319 58.100 0.365 0.000 1.437 409 Y CB -0.046 38.649 38.460 0.391 0.000 1.328 409 Y HN 0.009 nan 8.280 nan 0.000 0.588 410 S N 2.804 118.772 115.700 0.447 0.000 2.569 410 S HA 0.903 5.346 4.470 -0.046 0.000 0.280 410 S C -1.233 173.588 174.600 0.368 0.000 1.111 410 S CA -0.857 57.529 58.200 0.310 0.000 0.887 410 S CB 2.077 65.373 63.200 0.160 0.000 1.095 410 S HN 0.484 nan 8.310 nan 0.000 0.476 411 F N -1.503 118.636 119.950 0.315 0.000 2.645 411 F HA 0.924 5.424 4.527 -0.046 0.000 0.310 411 F C -0.157 175.858 175.800 0.358 0.000 1.102 411 F CA -0.985 57.207 58.000 0.319 0.000 0.952 411 F CB 0.951 40.167 39.000 0.360 0.000 1.326 411 F HN 0.880 nan 8.300 nan 0.000 0.456 412 G N 0.888 109.982 108.800 0.490 0.000 2.400 412 G HA2 0.712 4.645 3.960 -0.046 0.000 0.333 412 G HA3 0.712 4.645 3.960 -0.046 0.000 0.333 412 G C -1.804 173.432 174.900 0.559 0.000 1.143 412 G CA -0.881 44.426 45.100 0.345 0.000 0.914 412 G HN 1.100 nan 8.290 nan 0.000 0.480 413 F N -1.149 118.965 119.950 0.273 0.000 2.713 413 F HA 0.738 5.239 4.527 -0.043 0.000 0.311 413 F C -0.988 174.922 175.800 0.184 0.000 1.141 413 F CA -1.353 56.812 58.000 0.275 0.000 0.939 413 F CB 1.441 40.671 39.000 0.382 0.000 1.325 413 F HN 0.429 nan 8.300 nan 0.000 0.453 414 E N 2.438 122.798 120.200 0.267 0.000 2.222 414 E HA 0.560 4.883 4.350 -0.046 0.000 0.267 414 E C -1.111 175.620 176.600 0.219 0.000 0.884 414 E CA -0.889 55.568 56.400 0.095 0.000 0.764 414 E CB 3.069 32.833 29.700 0.108 0.000 1.169 414 E HN 0.550 nan 8.360 nan 0.000 0.413 415 I N 2.340 122.979 120.570 0.115 0.000 2.396 415 I HA 0.203 4.346 4.170 -0.046 0.000 0.292 415 I C -0.025 176.136 176.117 0.073 0.000 0.999 415 I CA -0.911 60.478 61.300 0.147 0.000 1.310 415 I CB 0.624 38.700 38.000 0.126 0.000 1.404 415 I HN 0.116 nan 8.210 nan 0.000 0.496 416 K N 4.510 124.954 120.400 0.072 0.000 2.273 416 K HA 0.217 4.509 4.320 -0.046 0.000 0.287 416 K C -0.441 176.172 176.600 0.022 0.000 1.089 416 K CA -0.286 56.024 56.287 0.038 0.000 0.909 416 K CB 0.065 32.582 32.500 0.029 0.000 1.123 416 K HN 0.387 nan 8.250 nan 0.000 0.473 417 D N 1.415 121.820 120.400 0.010 0.000 2.451 417 D HA 0.160 4.773 4.640 -0.046 0.000 0.259 417 D C 0.867 177.169 176.300 0.002 0.000 1.201 417 D CA -0.289 53.712 54.000 0.002 0.000 1.028 417 D CB 0.968 41.763 40.800 -0.008 0.000 1.095 417 D HN 0.220 nan 8.370 nan 0.000 0.539 418 K N -0.145 120.254 120.400 -0.001 0.000 2.044 418 K HA -0.137 4.155 4.320 -0.046 0.000 0.210 418 K C 1.148 177.749 176.600 0.002 0.000 1.049 418 K CA 1.462 57.749 56.287 -0.000 0.000 0.927 418 K CB 0.081 32.580 32.500 -0.002 0.000 0.713 418 K HN 0.286 nan 8.250 nan 0.000 0.443 419 K N -0.932 119.468 120.400 0.001 0.000 2.438 419 K HA 0.118 4.410 4.320 -0.046 0.000 0.206 419 K C -0.151 176.451 176.600 0.003 0.000 1.081 419 K CA -0.099 56.189 56.287 0.002 0.000 1.053 419 K CB 1.048 33.547 32.500 -0.001 0.000 0.908 419 K HN 0.280 nan 8.250 nan 0.000 0.556 420 c N -1.415 117.186 118.600 0.003 0.000 3.318 420 c HA 0.571 5.113 4.570 -0.046 0.000 0.322 420 c C -1.795 172.297 174.090 0.003 0.000 1.398 420 c CA -1.258 55.073 56.329 0.003 0.000 1.339 420 c CB 1.525 44.035 42.510 0.000 0.000 1.668 420 c HN -0.011 nan 8.230 nan 0.000 0.462 421 D N 0.798 121.201 120.400 0.004 0.000 2.256 421 D HA 0.610 5.223 4.640 -0.046 0.000 0.246 421 D C -0.707 175.579 176.300 -0.024 0.000 1.042 421 D CA -0.149 53.854 54.000 0.005 0.000 0.841 421 D CB 2.151 42.966 40.800 0.024 0.000 1.223 421 D HN 0.562 nan 8.370 nan 0.000 0.470 422 V N 4.299 124.184 119.914 -0.049 0.000 2.347 422 V HA 0.332 4.424 4.120 -0.046 0.000 0.280 422 V C -2.177 173.799 176.094 -0.197 0.000 1.021 422 V CA -1.606 60.616 62.300 -0.130 0.000 0.847 422 V CB 1.414 33.151 31.823 -0.144 0.000 0.990 422 V HN 0.380 nan 8.190 nan 0.000 0.444 423 P HA 0.387 nan 4.420 nan 0.000 0.280 423 P C -0.852 176.135 177.300 -0.521 0.000 1.244 423 P CA -0.264 62.677 63.100 -0.265 0.000 0.784 423 P CB 0.962 32.598 31.700 -0.107 0.000 0.913 424 c N 4.031 122.302 118.600 -0.548 0.000 2.797 424 c HA 0.576 5.118 4.570 -0.046 0.000 0.306 424 c C -0.253 173.641 174.090 -0.327 0.000 1.207 424 c CA -0.555 55.372 56.329 -0.670 0.000 1.507 424 c CB 1.617 43.267 42.510 -1.434 0.000 2.028 424 c HN 0.450 nan 8.230 nan 0.000 0.475 425 I N 2.468 123.077 120.570 0.064 0.000 2.406 425 I HA 0.507 4.649 4.170 -0.046 0.000 0.290 425 I C 0.592 176.738 176.117 0.048 0.000 0.999 425 I CA 0.400 61.742 61.300 0.069 0.000 1.124 425 I CB 1.178 39.241 38.000 0.105 0.000 1.289 425 I HN 0.905 nan 8.210 nan 0.000 0.441 426 G N 6.702 115.310 108.800 -0.320 0.000 2.389 426 G HA2 0.769 4.701 3.960 -0.046 0.000 0.328 426 G HA3 0.769 4.701 3.960 -0.046 0.000 0.328 426 G C -0.806 173.676 174.900 -0.696 0.000 1.133 426 G CA -0.423 44.302 45.100 -0.625 0.000 0.891 426 G HN 0.480 nan 8.290 nan 0.000 0.485 427 I N 0.714 121.222 120.570 -0.103 0.000 2.439 427 I HA 0.227 4.370 4.170 -0.046 0.000 0.285 427 I C 0.123 176.409 176.117 0.281 0.000 1.021 427 I CA -0.610 60.758 61.300 0.114 0.000 1.091 427 I CB 2.329 40.410 38.000 0.135 0.000 1.242 427 I HN 0.517 nan 8.210 nan 0.000 0.439 428 E N 7.613 128.054 120.200 0.402 0.000 2.265 428 E HA 0.215 4.537 4.350 -0.046 0.000 0.272 428 E C -0.951 175.772 176.600 0.205 0.000 1.067 428 E CA -0.122 56.476 56.400 0.330 0.000 0.900 428 E CB 0.612 30.538 29.700 0.378 0.000 1.017 428 E HN 0.518 nan 8.360 nan 0.000 0.431 429 M N 5.146 124.776 119.600 0.050 0.000 2.060 429 M HA 0.236 4.689 4.480 -0.046 0.000 0.342 429 M C -0.949 175.098 176.300 -0.422 0.000 1.031 429 M CA -0.746 54.516 55.300 -0.064 0.000 0.981 429 M CB 1.605 34.195 32.600 -0.016 0.000 1.376 429 M HN 0.197 nan 8.290 nan 0.000 0.397 430 V N 3.257 122.772 119.914 -0.664 0.000 2.546 430 V HA 0.163 4.255 4.120 -0.046 0.000 0.284 430 V C 0.284 175.836 176.094 -0.903 0.000 1.050 430 V CA -0.530 61.124 62.300 -1.076 0.000 0.981 430 V CB 0.789 31.407 31.823 -2.008 0.000 0.990 430 V HN 0.604 nan 8.190 nan 0.000 0.474 431 H N 3.138 121.865 119.070 -0.572 0.000 2.820 431 H HA 0.301 4.829 4.556 -0.047 0.000 0.278 431 H C -0.729 174.188 175.328 -0.684 0.000 1.142 431 H CA -0.523 55.216 56.048 -0.516 0.000 1.346 431 H CB 0.722 30.196 29.762 -0.481 0.000 1.438 431 H HN 0.552 nan 8.280 nan 0.000 0.473 432 D N 2.306 122.495 120.400 -0.352 0.000 2.441 432 D HA 0.231 4.843 4.640 -0.046 0.000 0.231 432 D C 0.798 177.016 176.300 -0.136 0.000 1.073 432 D CA -0.593 53.303 54.000 -0.174 0.000 0.850 432 D CB 0.911 41.758 40.800 0.079 0.000 1.062 432 D HN 0.729 nan 8.370 nan 0.000 0.524 433 G N 2.130 110.801 108.800 -0.214 0.000 3.899 433 G HA2 0.537 4.469 3.960 -0.046 0.000 0.293 433 G HA3 0.537 4.469 3.960 -0.046 0.000 0.293 433 G C 0.695 175.528 174.900 -0.113 0.000 1.054 433 G CA 0.081 45.074 45.100 -0.178 0.000 0.846 433 G HN 0.842 nan 8.290 nan 0.000 0.525 434 G N 1.039 109.806 108.800 -0.055 0.000 2.760 434 G HA2 -0.205 3.727 3.960 -0.046 0.000 0.246 434 G HA3 -0.205 3.727 3.960 -0.046 0.000 0.246 434 G C 0.802 175.654 174.900 -0.079 0.000 1.359 434 G CA 0.058 45.128 45.100 -0.050 0.000 0.861 434 G HN 0.793 nan 8.290 nan 0.000 0.541 435 K N -0.424 119.936 120.400 -0.067 0.000 2.432 435 K HA 0.189 4.482 4.320 -0.046 0.000 0.196 435 K C 1.225 177.811 176.600 -0.022 0.000 1.038 435 K CA 1.521 57.771 56.287 -0.062 0.000 0.986 435 K CB 0.235 32.703 32.500 -0.054 0.000 0.782 435 K HN 0.333 nan 8.250 nan 0.000 0.485 436 E N 1.207 121.395 120.200 -0.019 0.000 2.494 436 E HA 0.022 4.344 4.350 -0.046 0.000 0.193 436 E C 0.210 176.828 176.600 0.030 0.000 1.074 436 E CA 0.385 56.792 56.400 0.012 0.000 0.867 436 E CB 0.500 30.203 29.700 0.004 0.000 0.924 436 E HN 0.344 nan 8.360 nan 0.000 0.502 437 T N -0.931 113.609 114.554 -0.023 0.000 2.647 437 T HA 0.344 4.666 4.350 -0.046 0.000 0.295 437 T C -1.175 173.431 174.700 -0.157 0.000 1.126 437 T CA -0.974 61.089 62.100 -0.062 0.000 1.040 437 T CB 0.549 69.279 68.868 -0.229 0.000 1.472 437 T HN 0.193 nan 8.240 nan 0.000 0.500 438 W N 1.649 122.648 121.300 -0.502 0.000 2.126 438 W HA 0.489 5.125 4.660 -0.041 0.000 0.346 438 W C -0.514 175.875 176.519 -0.216 0.000 1.279 438 W CA -0.427 56.608 57.345 -0.517 0.000 1.259 438 W CB -0.300 28.532 29.460 -1.047 0.000 1.133 438 W HN 0.656 nan 8.180 nan 0.000 0.592 439 H N 1.296 120.352 119.070 -0.023 0.000 3.172 439 H HA 0.331 4.860 4.556 -0.046 0.000 0.322 439 H C -1.365 173.980 175.328 0.029 0.000 1.003 439 H CA 0.055 56.011 56.048 -0.153 0.000 1.466 439 H CB 1.822 31.490 29.762 -0.157 0.000 1.673 439 H HN 0.515 nan 8.280 nan 0.000 0.512 440 S N 2.740 118.317 115.700 -0.205 0.000 2.819 440 S HA 0.892 5.334 4.470 -0.046 0.000 0.299 440 S C -1.521 172.969 174.600 -0.183 0.000 1.192 440 S CA 0.017 58.190 58.200 -0.044 0.000 0.847 440 S CB 1.797 65.026 63.200 0.048 0.000 1.224 440 S HN 0.800 nan 8.310 nan 0.000 0.537 441 A N 0.259 123.078 122.820 -0.002 0.000 2.539 441 A HA 0.917 5.209 4.320 -0.046 0.000 0.296 441 A C -0.433 177.211 177.584 0.100 0.000 1.073 441 A CA -0.161 51.775 52.037 -0.169 0.000 0.700 441 A CB 1.151 20.060 19.000 -0.152 0.000 1.296 441 A HN 1.303 nan 8.150 nan 0.000 0.405 442 A N 0.130 122.938 122.820 -0.019 0.000 2.248 442 A HA 0.868 5.160 4.320 -0.046 0.000 0.316 442 A C -0.006 177.672 177.584 0.156 0.000 1.101 442 A CA -0.345 51.788 52.037 0.160 0.000 0.875 442 A CB 0.620 19.716 19.000 0.159 0.000 1.207 442 A HN 1.007 nan 8.150 nan 0.000 0.504 443 T N 0.917 115.586 114.554 0.191 0.000 2.890 443 T HA 0.604 4.926 4.350 -0.046 0.000 0.295 443 T C -0.350 174.439 174.700 0.148 0.000 0.993 443 T CA 0.104 62.333 62.100 0.214 0.000 0.979 443 T CB 1.208 70.215 68.868 0.232 0.000 0.967 443 T HN 1.090 nan 8.240 nan 0.000 0.441 444 A N 3.535 126.461 122.820 0.177 0.000 2.301 444 A HA 0.844 5.136 4.320 -0.046 0.000 0.312 444 A C -0.527 177.183 177.584 0.210 0.000 1.182 444 A CA -0.569 51.577 52.037 0.182 0.000 0.826 444 A CB 0.120 19.269 19.000 0.248 0.000 1.134 444 A HN 0.770 nan 8.150 nan 0.000 0.501 445 I N 1.662 122.326 120.570 0.157 0.000 2.436 445 I HA 0.364 4.507 4.170 -0.046 0.000 0.289 445 I C -1.207 174.943 176.117 0.055 0.000 1.010 445 I CA 0.059 61.476 61.300 0.195 0.000 1.098 445 I CB 1.554 39.674 38.000 0.200 0.000 1.266 445 I HN 0.602 nan 8.210 nan 0.000 0.434 446 Y N 4.438 124.795 120.300 0.095 0.000 2.364 446 Y HA 0.626 5.149 4.550 -0.045 0.000 0.340 446 Y C -0.225 175.624 175.900 -0.085 0.000 0.975 446 Y CA -0.403 57.749 58.100 0.086 0.000 1.089 446 Y CB 1.874 40.465 38.460 0.218 0.000 1.192 446 Y HN 0.491 nan 8.280 nan 0.000 0.454 447 c N 3.469 121.901 118.600 -0.280 0.000 2.707 447 c HA 0.458 5.000 4.570 -0.046 0.000 0.313 447 c C -0.358 172.992 174.090 -1.232 0.000 1.209 447 c CA -1.177 54.690 56.329 -0.771 0.000 1.635 447 c CB 1.593 43.840 42.510 -0.439 0.000 2.206 447 c HN 0.749 nan 8.230 nan 0.000 0.485 448 L N 4.116 124.298 121.223 -1.735 0.000 2.513 448 L HA 0.417 4.729 4.340 -0.046 0.000 0.272 448 L C -0.034 176.547 176.870 -0.482 0.000 1.187 448 L CA 1.292 55.485 54.840 -1.079 0.000 0.895 448 L CB -0.038 41.547 42.059 -0.789 0.000 1.147 448 L HN 0.786 nan 8.230 nan 0.000 0.483 449 M N 4.662 124.095 119.600 -0.279 0.000 2.298 449 M HA 0.626 5.078 4.480 -0.046 0.000 0.255 449 M C 0.031 176.289 176.300 -0.071 0.000 1.021 449 M CA -0.140 55.066 55.300 -0.156 0.000 0.968 449 M CB 1.081 33.589 32.600 -0.152 0.000 2.037 449 M HN 0.802 nan 8.290 nan 0.000 0.478 450 G N 2.906 111.680 108.800 -0.044 0.000 2.645 450 G HA2 -0.144 3.789 3.960 -0.046 0.000 0.246 450 G HA3 -0.144 3.789 3.960 -0.046 0.000 0.246 450 G C -0.432 174.481 174.900 0.022 0.000 1.322 450 G CA 0.067 45.161 45.100 -0.010 0.000 0.898 450 G HN 1.688 nan 8.290 nan 0.000 0.573 451 S N -1.195 114.524 115.700 0.031 0.000 2.753 451 S HA 1.002 5.445 4.470 -0.046 0.000 0.302 451 S C 1.184 175.821 174.600 0.061 0.000 1.104 451 S CA 0.616 58.849 58.200 0.055 0.000 0.968 451 S CB 1.371 64.595 63.200 0.041 0.000 1.278 451 S HN 3.022 nan 8.310 nan 0.000 0.549 452 G N 0.115 108.957 108.800 0.069 0.000 2.499 452 G HA2 0.039 3.971 3.960 -0.046 0.000 0.232 452 G HA3 0.039 3.971 3.960 -0.046 0.000 0.232 452 G C -1.274 173.686 174.900 0.099 0.000 1.251 452 G CA -0.008 45.133 45.100 0.069 0.000 0.917 452 G HN 1.210 nan 8.290 nan 0.000 0.580 453 Q N -0.384 119.471 119.800 0.093 0.000 2.387 453 Q HA 0.689 5.002 4.340 -0.046 0.000 0.273 453 Q C 0.022 176.096 176.000 0.124 0.000 1.089 453 Q CA -1.105 54.767 55.803 0.114 0.000 0.824 453 Q CB 2.432 31.223 28.738 0.089 0.000 1.367 453 Q HN 1.222 nan 8.270 nan 0.000 0.443 454 L N 1.992 123.309 121.223 0.157 0.000 2.578 454 L HA -0.155 4.157 4.340 -0.046 0.000 0.279 454 L C -0.093 176.880 176.870 0.173 0.000 1.227 454 L CA 0.062 55.014 54.840 0.187 0.000 0.900 454 L CB 0.310 42.486 42.059 0.196 0.000 1.144 454 L HN 0.606 nan 8.230 nan 0.000 0.496 455 L N 5.202 126.546 121.223 0.202 0.000 2.577 455 L HA 0.285 4.598 4.340 -0.046 0.000 0.225 455 L C -0.281 176.788 176.870 0.331 0.000 1.053 455 L CA 0.661 55.608 54.840 0.179 0.000 0.866 455 L CB -0.213 41.887 42.059 0.068 0.000 1.132 455 L HN 0.579 nan 8.230 nan 0.000 0.486 456 W N 1.143 122.524 121.300 0.135 0.000 3.032 456 W HA 0.359 4.991 4.660 -0.048 0.000 0.335 456 W C -0.376 176.272 176.519 0.214 0.000 1.154 456 W CA -1.637 55.786 57.345 0.130 0.000 1.204 456 W CB 1.229 30.739 29.460 0.083 0.000 1.416 456 W HN 0.043 nan 8.180 nan 0.000 0.521 457 D N 0.736 121.225 120.400 0.148 0.000 2.432 457 D HA 0.541 5.153 4.640 -0.046 0.000 0.258 457 D C -0.773 175.548 176.300 0.034 0.000 1.146 457 D CA -0.240 53.826 54.000 0.110 0.000 1.015 457 D CB 1.512 42.311 40.800 -0.003 0.000 1.107 457 D HN 0.095 nan 8.370 nan 0.000 0.529 458 T N -0.304 114.309 114.554 0.098 0.000 2.841 458 T HA 0.507 4.829 4.350 -0.046 0.000 0.283 458 T C -0.210 174.499 174.700 0.015 0.000 1.000 458 T CA -0.750 61.389 62.100 0.064 0.000 0.977 458 T CB 1.454 70.440 68.868 0.197 0.000 0.979 458 T HN 0.502 nan 8.240 nan 0.000 0.446 459 V N 0.473 120.371 119.914 -0.026 0.000 2.914 459 V HA 0.732 4.824 4.120 -0.046 0.000 0.314 459 V C 1.094 177.200 176.094 0.020 0.000 1.084 459 V CA -0.436 61.858 62.300 -0.012 0.000 0.963 459 V CB 1.480 33.270 31.823 -0.055 0.000 1.025 459 V HN 0.933 nan 8.190 nan 0.000 0.432 460 T N -1.156 113.432 114.554 0.057 0.000 2.978 460 T HA 0.263 4.585 4.350 -0.046 0.000 0.262 460 T C 1.676 176.411 174.700 0.058 0.000 1.063 460 T CA 1.534 63.697 62.100 0.105 0.000 1.140 460 T CB -0.301 68.721 68.868 0.257 0.000 0.886 460 T HN 2.608 nan 8.240 nan 0.000 0.470 461 G N 0.594 109.410 108.800 0.028 0.000 2.159 461 G HA2 -0.217 3.715 3.960 -0.046 0.000 0.256 461 G HA3 -0.217 3.715 3.960 -0.046 0.000 0.256 461 G C 0.091 174.979 174.900 -0.019 0.000 0.977 461 G CA 0.088 45.181 45.100 -0.011 0.000 0.652 461 G HN 0.754 nan 8.290 nan 0.000 0.531 462 V N 1.331 121.251 119.914 0.011 0.000 2.465 462 V HA 0.509 4.601 4.120 -0.046 0.000 0.279 462 V C -0.009 176.083 176.094 -0.005 0.000 1.045 462 V CA -0.367 61.916 62.300 -0.028 0.000 0.938 462 V CB 1.791 33.541 31.823 -0.122 0.000 0.986 462 V HN 0.347 nan 8.190 nan 0.000 0.467 463 D N 4.460 124.857 120.400 -0.004 0.000 2.349 463 D HA 0.342 4.954 4.640 -0.046 0.000 0.232 463 D C 0.636 176.966 176.300 0.050 0.000 1.071 463 D CA -0.387 53.621 54.000 0.013 0.000 0.832 463 D CB 1.680 42.486 40.800 0.010 0.000 1.086 463 D HN 0.454 nan 8.370 nan 0.000 0.504 464 M N 2.445 122.063 119.600 0.031 0.000 2.492 464 M HA 0.017 4.469 4.480 -0.046 0.000 0.262 464 M C 1.765 178.127 176.300 0.103 0.000 1.090 464 M CA 0.337 55.675 55.300 0.063 0.000 1.110 464 M CB 0.212 32.691 32.600 -0.203 0.000 1.407 464 M HN 0.483 nan 8.290 nan 0.000 0.470 465 A N 0.591 123.446 122.820 0.057 0.000 2.172 465 A HA 0.098 4.391 4.320 -0.046 0.000 0.216 465 A C 1.153 178.790 177.584 0.088 0.000 1.154 465 A CA 0.645 52.720 52.037 0.064 0.000 0.701 465 A CB -0.377 18.643 19.000 0.034 0.000 0.789 465 A HN 0.361 nan 8.150 nan 0.000 0.465 466 L N 0.000 121.280 121.223 0.096 0.000 2.949 466 L HA 0.000 4.312 4.340 -0.046 0.000 0.249 466 L CA 0.000 54.883 54.840 0.071 0.000 0.813 466 L CB 0.000 42.083 42.059 0.040 0.000 0.961 466 L HN 0.000 nan 8.230 nan 0.000 0.502