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 1htd_1_A DATA FIRST_RESID 3 DATA SEQUENCE LPQRYIELVV VADHRVFMKY NSDLNTIRTR VHEIVNFING FYRSLNIHVS DATA SEQUENCE LTDLEIWSNE DQINIQSASS DTLNAFAEWR ETDLLNRKSH DNAQLLTAIE DATA SEQUENCE LDEETLGLAP LGTMcDPKLS IGIVQDHSPI NLLMGVTMAH ELGHNLGMEH DATA SEQUENCE DGKDcLRGAS LcIMRPGLTK GRSYEFSDDS MHYYERFLKQ YKPQcILNKP 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.897 176.870 0.045 0.000 1.165 3 L CA 0.000 54.865 54.840 0.041 0.000 0.813 3 L CB 0.000 42.124 42.059 0.108 0.000 0.961 4 P HA 0.028 nan 4.420 nan 0.000 0.271 4 P C -0.864 176.446 177.300 0.017 0.000 1.233 4 P CA -0.357 62.757 63.100 0.024 0.000 0.789 4 P CB 0.886 32.598 31.700 0.019 0.000 0.951 5 Q N 1.499 121.286 119.800 -0.022 0.000 2.293 5 Q HA 0.178 4.514 4.340 -0.007 0.000 0.263 5 Q C -0.500 175.374 176.000 -0.211 0.000 1.002 5 Q CA 0.360 56.078 55.803 -0.141 0.000 0.910 5 Q CB 0.197 28.846 28.738 -0.148 0.000 1.185 5 Q HN 0.210 nan 8.270 nan 0.000 0.401 6 R N 3.116 123.446 120.500 -0.283 0.000 2.892 6 R HA 0.537 4.873 4.340 -0.007 0.000 0.265 6 R C -1.163 174.920 176.300 -0.361 0.000 1.025 6 R CA -0.736 55.265 56.100 -0.165 0.000 0.982 6 R CB 1.329 31.663 30.300 0.057 0.000 1.185 6 R HN 0.664 nan 8.270 nan 0.000 0.484 7 Y N 0.246 120.589 120.300 0.071 0.000 2.457 7 Y HA 0.526 5.072 4.550 -0.006 0.000 0.343 7 Y C 0.099 175.999 175.900 0.001 0.000 0.994 7 Y CA -0.662 57.471 58.100 0.055 0.000 1.031 7 Y CB 1.893 40.418 38.460 0.108 0.000 1.246 7 Y HN 0.290 nan 8.280 nan 0.000 0.449 8 I N 2.798 123.422 120.570 0.089 0.000 2.378 8 I HA 0.315 4.481 4.170 -0.007 0.000 0.291 8 I C -0.533 175.592 176.117 0.014 0.000 0.992 8 I CA -0.687 60.622 61.300 0.015 0.000 1.154 8 I CB 1.642 39.594 38.000 -0.081 0.000 1.315 8 I HN 0.606 nan 8.210 nan 0.000 0.448 9 E N 6.116 126.342 120.200 0.043 0.000 1.993 9 E HA 0.272 4.619 4.350 -0.007 0.000 0.271 9 E C -0.935 175.712 176.600 0.077 0.000 1.008 9 E CA -0.656 55.776 56.400 0.053 0.000 0.814 9 E CB 1.364 31.107 29.700 0.071 0.000 1.098 9 E HN 0.286 nan 8.360 nan 0.000 0.407 10 L N 3.893 125.137 121.223 0.035 0.000 2.312 10 L HA 0.334 4.670 4.340 -0.007 0.000 0.281 10 L C -1.024 175.859 176.870 0.021 0.000 1.070 10 L CA -0.505 54.359 54.840 0.040 0.000 0.805 10 L CB 1.334 43.389 42.059 -0.007 0.000 1.174 10 L HN 0.177 nan 8.230 nan 0.000 0.434 11 V N 5.873 125.801 119.914 0.022 0.000 2.444 11 V HA 0.437 4.553 4.120 -0.007 0.000 0.294 11 V C -0.533 175.548 176.094 -0.020 0.000 1.022 11 V CA -0.680 61.587 62.300 -0.055 0.000 0.850 11 V CB 1.920 33.603 31.823 -0.234 0.000 0.992 11 V HN 0.531 nan 8.190 nan 0.000 0.426 12 V N 6.017 125.898 119.914 -0.055 0.000 2.394 12 V HA 0.445 4.561 4.120 -0.007 0.000 0.282 12 V C -0.113 175.911 176.094 -0.118 0.000 1.031 12 V CA -0.527 61.727 62.300 -0.078 0.000 0.881 12 V CB 1.806 33.564 31.823 -0.109 0.000 0.982 12 V HN 0.604 nan 8.190 nan 0.000 0.451 13 V N 4.348 124.160 119.914 -0.170 0.000 2.370 13 V HA 0.737 4.853 4.120 -0.007 0.000 0.283 13 V C 0.424 176.219 176.094 -0.499 0.000 1.023 13 V CA -0.538 61.556 62.300 -0.344 0.000 0.857 13 V CB 1.471 33.081 31.823 -0.356 0.000 0.985 13 V HN 0.952 nan 8.190 nan 0.000 0.443 14 A N 4.030 126.565 122.820 -0.476 0.000 2.288 14 A HA 0.699 5.015 4.320 -0.007 0.000 0.320 14 A C 0.001 177.319 177.584 -0.443 0.000 1.217 14 A CA -0.677 51.146 52.037 -0.357 0.000 0.840 14 A CB 0.528 19.426 19.000 -0.170 0.000 1.179 14 A HN 0.909 nan 8.150 nan 0.000 0.504 15 D N 1.093 121.299 120.400 -0.324 0.000 2.414 15 D HA -0.005 4.631 4.640 -0.007 0.000 0.251 15 D C 0.857 177.271 176.300 0.191 0.000 1.252 15 D CA -0.027 53.934 54.000 -0.066 0.000 0.999 15 D CB 0.076 40.898 40.800 0.036 0.000 1.093 15 D HN 0.591 nan 8.370 nan 0.000 0.515 16 H N -0.593 118.616 119.070 0.231 0.000 2.387 16 H HA 0.015 4.567 4.556 -0.007 0.000 0.299 16 H C 2.026 177.488 175.328 0.224 0.000 1.090 16 H CA 1.842 58.027 56.048 0.228 0.000 1.332 16 H CB 0.213 30.081 29.762 0.177 0.000 1.386 16 H HN 0.332 nan 8.280 nan 0.000 0.516 17 R N -0.799 119.795 120.500 0.157 0.000 2.120 17 R HA -0.078 4.258 4.340 -0.007 0.000 0.234 17 R C 2.291 178.619 176.300 0.048 0.000 1.123 17 R CA 1.239 57.378 56.100 0.065 0.000 0.975 17 R CB -0.121 30.219 30.300 0.067 0.000 0.866 17 R HN 0.203 nan 8.270 nan 0.000 0.446 18 V N 0.324 120.295 119.914 0.095 0.000 2.453 18 V HA -0.195 3.921 4.120 -0.007 0.000 0.247 18 V C 1.792 178.021 176.094 0.225 0.000 1.048 18 V CA 1.330 63.725 62.300 0.159 0.000 1.049 18 V CB -0.474 31.422 31.823 0.122 0.000 0.672 18 V HN 0.194 nan 8.190 nan 0.000 0.457 19 F N 0.816 120.769 119.950 0.004 0.000 2.069 19 F HA -0.237 4.286 4.527 -0.007 0.000 0.298 19 F C 2.317 178.085 175.800 -0.053 0.000 1.113 19 F CA 2.045 60.032 58.000 -0.021 0.000 1.214 19 F CB -0.279 38.672 39.000 -0.082 0.000 0.978 19 F HN 0.075 nan 8.300 nan 0.000 0.474 20 M N -0.154 119.354 119.600 -0.154 0.000 2.132 20 M HA -0.205 4.271 4.480 -0.007 0.000 0.263 20 M C 2.269 178.447 176.300 -0.203 0.000 1.065 20 M CA 1.858 57.019 55.300 -0.232 0.000 1.122 20 M CB -0.661 31.843 32.600 -0.159 0.000 1.365 20 M HN 0.048 nan 8.290 nan 0.000 0.411 21 K N 0.331 120.633 120.400 -0.164 0.000 2.103 21 K HA -0.179 4.137 4.320 -0.007 0.000 0.207 21 K C 0.793 177.113 176.600 -0.466 0.000 1.048 21 K CA 1.524 57.638 56.287 -0.288 0.000 0.930 21 K CB -0.019 32.304 32.500 -0.294 0.000 0.716 21 K HN 0.313 nan 8.250 nan 0.000 0.444 22 Y N 0.522 120.730 120.300 -0.153 0.000 2.583 22 Y HA 0.132 4.678 4.550 -0.007 0.000 0.294 22 Y C 0.119 175.899 175.900 -0.200 0.000 1.170 22 Y CA -0.175 57.837 58.100 -0.148 0.000 1.265 22 Y CB -0.037 38.353 38.460 -0.116 0.000 1.119 22 Y HN 0.195 nan 8.280 nan 0.000 0.522 23 N N 0.501 119.093 118.700 -0.180 0.000 2.758 23 N HA -0.265 4.471 4.740 -0.007 0.000 0.248 23 N C 0.018 175.339 175.510 -0.316 0.000 1.076 23 N CA 0.889 53.816 53.050 -0.205 0.000 0.696 23 N CB -1.422 36.992 38.487 -0.121 0.000 0.979 23 N HN 0.197 nan 8.380 nan 0.000 0.550 24 S N -1.216 114.095 115.700 -0.649 0.000 3.533 24 S HA -0.245 4.221 4.470 -0.007 0.000 0.347 24 S C -0.344 173.948 174.600 -0.513 0.000 1.101 24 S CA 1.025 58.501 58.200 -1.207 0.000 1.009 24 S CB -0.868 61.858 63.200 -0.791 0.000 0.916 24 S HN 0.689 nan 8.310 nan 0.000 0.496 25 D N 0.594 120.834 120.400 -0.268 0.000 2.467 25 D HA 0.356 4.992 4.640 -0.007 0.000 0.220 25 D C 1.125 177.431 176.300 0.010 0.000 1.103 25 D CA -0.427 53.536 54.000 -0.062 0.000 0.886 25 D CB 0.348 41.134 40.800 -0.024 0.000 1.025 25 D HN 0.280 nan 8.370 nan 0.000 0.514 26 L N 3.239 124.519 121.223 0.094 0.000 2.042 26 L HA -0.237 4.099 4.340 -0.007 0.000 0.210 26 L C 1.824 178.721 176.870 0.045 0.000 1.076 26 L CA 1.168 56.081 54.840 0.121 0.000 0.749 26 L CB -0.426 41.727 42.059 0.157 0.000 0.893 26 L HN 0.319 nan 8.230 nan 0.000 0.432 27 N N -0.878 117.844 118.700 0.036 0.000 2.149 27 N HA -0.165 4.571 4.740 -0.007 0.000 0.188 27 N C 1.656 177.163 175.510 -0.005 0.000 1.019 27 N CA 1.827 54.889 53.050 0.020 0.000 0.857 27 N CB -0.411 38.087 38.487 0.020 0.000 0.997 27 N HN 0.246 nan 8.380 nan 0.000 0.426 28 T N 0.789 115.328 114.554 -0.025 0.000 2.812 28 T HA 0.080 4.426 4.350 -0.007 0.000 0.264 28 T C 1.918 176.508 174.700 -0.183 0.000 1.042 28 T CA 0.601 62.663 62.100 -0.062 0.000 1.140 28 T CB -0.217 68.648 68.868 -0.005 0.000 0.870 28 T HN 0.162 nan 8.240 nan 0.000 0.445 29 I N 1.111 121.541 120.570 -0.234 0.000 2.163 29 I HA -0.217 3.949 4.170 -0.007 0.000 0.243 29 I C 2.792 178.802 176.117 -0.179 0.000 1.085 29 I CA 1.477 62.577 61.300 -0.332 0.000 1.347 29 I CB -0.423 37.458 38.000 -0.198 0.000 1.044 29 I HN 0.140 nan 8.210 nan 0.000 0.408 30 R N 0.778 121.237 120.500 -0.068 0.000 2.091 30 R HA -0.167 4.169 4.340 -0.007 0.000 0.238 30 R C 2.220 178.577 176.300 0.095 0.000 1.136 30 R CA 2.174 58.282 56.100 0.013 0.000 0.959 30 R CB -0.364 29.985 30.300 0.082 0.000 0.856 30 R HN 0.252 nan 8.270 nan 0.000 0.437 31 T N 0.503 115.086 114.554 0.047 0.000 2.777 31 T HA -0.063 4.283 4.350 -0.007 0.000 0.266 31 T C 1.765 176.483 174.700 0.031 0.000 1.040 31 T CA 1.249 63.383 62.100 0.058 0.000 1.141 31 T CB -0.152 68.721 68.868 0.009 0.000 0.868 31 T HN 0.316 nan 8.240 nan 0.000 0.444 32 R N 0.419 120.888 120.500 -0.052 0.000 2.080 32 R HA -0.070 4.267 4.340 -0.007 0.000 0.236 32 R C 2.529 178.807 176.300 -0.037 0.000 1.137 32 R CA 1.222 57.285 56.100 -0.061 0.000 0.943 32 R CB -0.936 29.260 30.300 -0.174 0.000 0.846 32 R HN 0.261 nan 8.270 nan 0.000 0.431 33 V N 0.585 120.446 119.914 -0.088 0.000 2.332 33 V HA -0.269 3.848 4.120 -0.007 0.000 0.248 33 V C 2.247 178.277 176.094 -0.107 0.000 1.055 33 V CA 1.744 63.973 62.300 -0.118 0.000 1.038 33 V CB -0.745 30.966 31.823 -0.188 0.000 0.651 33 V HN 0.390 nan 8.190 nan 0.000 0.450 34 H N -0.170 118.880 119.070 -0.034 0.000 2.389 34 H HA -0.076 4.476 4.556 -0.007 0.000 0.299 34 H C 2.464 177.774 175.328 -0.030 0.000 1.081 34 H CA 1.502 57.533 56.048 -0.029 0.000 1.345 34 H CB 0.117 29.859 29.762 -0.033 0.000 1.393 34 H HN 0.523 nan 8.280 nan 0.000 0.520 35 E N 0.579 120.839 120.200 0.100 0.000 2.072 35 E HA -0.099 4.247 4.350 -0.007 0.000 0.191 35 E C 2.458 179.131 176.600 0.123 0.000 0.985 35 E CA 0.419 56.851 56.400 0.053 0.000 0.801 35 E CB -0.033 29.726 29.700 0.097 0.000 0.750 35 E HN 0.462 nan 8.360 nan 0.000 0.452 36 I N 0.833 121.500 120.570 0.160 0.000 2.208 36 I HA -0.255 3.911 4.170 -0.007 0.000 0.245 36 I C 2.448 178.662 176.117 0.162 0.000 1.097 36 I CA 0.825 62.251 61.300 0.210 0.000 1.363 36 I CB -0.276 37.778 38.000 0.089 0.000 1.051 36 I HN -0.058 nan 8.210 nan 0.000 0.413 37 V N 0.993 120.947 119.914 0.066 0.000 2.407 37 V HA -0.277 3.839 4.120 -0.007 0.000 0.248 37 V C 1.935 178.038 176.094 0.015 0.000 1.055 37 V CA 2.161 64.484 62.300 0.038 0.000 1.049 37 V CB -0.997 30.821 31.823 -0.008 0.000 0.662 37 V HN 0.483 nan 8.190 nan 0.000 0.455 38 N N -0.520 118.155 118.700 -0.042 0.000 2.223 38 N HA -0.153 4.583 4.740 -0.007 0.000 0.185 38 N C 1.747 177.099 175.510 -0.264 0.000 1.016 38 N CA 1.182 54.137 53.050 -0.158 0.000 0.863 38 N CB -0.182 38.148 38.487 -0.262 0.000 0.983 38 N HN 0.366 nan 8.380 nan 0.000 0.429 39 F N 1.270 121.144 119.950 -0.128 0.000 2.163 39 F HA 0.027 4.551 4.527 -0.005 0.000 0.297 39 F C 2.070 177.609 175.800 -0.435 0.000 1.094 39 F CA 0.597 58.412 58.000 -0.309 0.000 1.290 39 F CB -0.388 38.513 39.000 -0.165 0.000 1.017 39 F HN -0.022 nan 8.300 nan 0.000 0.483 40 I N 0.059 120.703 120.570 0.124 0.000 2.163 40 I HA -0.371 3.795 4.170 -0.007 0.000 0.243 40 I C 2.091 178.355 176.117 0.245 0.000 1.085 40 I CA 1.328 62.803 61.300 0.292 0.000 1.347 40 I CB -0.527 37.637 38.000 0.273 0.000 1.044 40 I HN 0.149 nan 8.210 nan 0.000 0.408 41 N N 1.083 119.843 118.700 0.100 0.000 2.223 41 N HA -0.122 4.615 4.740 -0.007 0.000 0.185 41 N C 1.859 177.404 175.510 0.059 0.000 1.016 41 N CA 1.515 54.632 53.050 0.112 0.000 0.863 41 N CB -0.528 38.005 38.487 0.077 0.000 0.983 41 N HN 0.466 nan 8.380 nan 0.000 0.429 42 G N 0.355 109.076 108.800 -0.132 0.000 2.421 42 G HA2 -0.185 3.771 3.960 -0.007 0.000 0.216 42 G HA3 -0.185 3.771 3.960 -0.007 0.000 0.216 42 G C 1.184 176.041 174.900 -0.071 0.000 1.171 42 G CA 0.343 45.333 45.100 -0.184 0.000 0.775 42 G HN 0.167 nan 8.290 nan 0.000 0.543 43 F N -0.117 119.885 119.950 0.085 0.000 2.113 43 F HA 0.089 4.613 4.527 -0.005 0.000 0.297 43 F C 2.346 178.208 175.800 0.104 0.000 1.103 43 F CA 0.233 58.210 58.000 -0.039 0.000 1.248 43 F CB -1.090 37.747 39.000 -0.271 0.000 0.999 43 F HN 0.093 nan 8.300 nan 0.000 0.475 44 Y N 0.014 120.571 120.300 0.429 0.000 2.571 44 Y HA -0.030 4.516 4.550 -0.006 0.000 0.294 44 Y C 2.339 178.329 175.900 0.150 0.000 1.141 44 Y CA 0.412 58.691 58.100 0.298 0.000 1.308 44 Y CB -0.556 38.000 38.460 0.160 0.000 1.002 44 Y HN -0.049 nan 8.280 nan 0.000 0.551 45 R N -0.109 120.542 120.500 0.252 0.000 2.113 45 R HA -0.216 4.120 4.340 -0.007 0.000 0.244 45 R C 2.306 178.688 176.300 0.137 0.000 1.142 45 R CA 1.989 58.184 56.100 0.158 0.000 0.953 45 R CB -0.641 29.727 30.300 0.114 0.000 0.860 45 R HN 0.405 nan 8.270 nan 0.000 0.438 46 S N 0.456 116.250 115.700 0.156 0.000 2.440 46 S HA -0.112 4.354 4.470 -0.007 0.000 0.238 46 S C 1.599 176.269 174.600 0.117 0.000 1.010 46 S CA 0.950 59.230 58.200 0.134 0.000 0.972 46 S CB -0.083 63.212 63.200 0.158 0.000 0.774 46 S HN 0.121 nan 8.310 nan 0.000 0.501 47 L N 1.418 122.713 121.223 0.120 0.000 2.607 47 L HA 0.368 4.704 4.340 -0.007 0.000 0.228 47 L C 0.760 177.690 176.870 0.101 0.000 1.123 47 L CA 0.076 54.968 54.840 0.086 0.000 0.890 47 L CB -1.337 40.696 42.059 -0.043 0.000 1.103 47 L HN 0.369 nan 8.230 nan 0.000 0.468 48 N N 0.017 118.767 118.700 0.082 0.000 2.776 48 N HA -0.188 4.548 4.740 -0.007 0.000 0.249 48 N C -0.252 175.243 175.510 -0.025 0.000 1.111 48 N CA 0.049 53.119 53.050 0.034 0.000 0.711 48 N CB -0.658 37.851 38.487 0.036 0.000 1.065 48 N HN 0.211 nan 8.380 nan 0.000 0.556 49 I N 0.541 121.107 120.570 -0.006 0.000 2.404 49 I HA 0.213 4.379 4.170 -0.007 0.000 0.293 49 I C 0.041 176.144 176.117 -0.023 0.000 0.992 49 I CA -0.704 60.539 61.300 -0.095 0.000 1.149 49 I CB 1.488 39.354 38.000 -0.224 0.000 1.315 49 I HN 0.124 nan 8.210 nan 0.000 0.446 50 H N 5.714 124.689 119.070 -0.158 0.000 2.505 50 H HA 0.586 5.138 4.556 -0.007 0.000 0.338 50 H C -1.563 173.793 175.328 0.047 0.000 1.057 50 H CA -0.537 55.505 56.048 -0.011 0.000 1.202 50 H CB 1.442 31.250 29.762 0.075 0.000 1.466 50 H HN 0.244 nan 8.280 nan 0.000 0.499 51 V N 4.714 124.330 119.914 -0.495 0.000 2.427 51 V HA 0.379 4.495 4.120 -0.007 0.000 0.286 51 V C -0.084 175.715 176.094 -0.492 0.000 1.034 51 V CA -0.559 61.513 62.300 -0.381 0.000 0.893 51 V CB 1.422 33.126 31.823 -0.198 0.000 0.982 51 V HN 0.886 nan 8.190 nan 0.000 0.452 52 S N 4.486 120.024 115.700 -0.271 0.000 2.449 52 S HA 0.512 4.978 4.470 -0.007 0.000 0.310 52 S C -0.476 174.093 174.600 -0.051 0.000 1.096 52 S CA -0.452 57.673 58.200 -0.125 0.000 1.095 52 S CB 1.418 64.610 63.200 -0.014 0.000 1.007 52 S HN 0.622 nan 8.310 nan 0.000 0.474 53 L N 4.474 125.680 121.223 -0.029 0.000 2.454 53 L HA 0.271 4.607 4.340 -0.007 0.000 0.284 53 L C 1.222 178.086 176.870 -0.010 0.000 1.139 53 L CA 0.748 55.560 54.840 -0.046 0.000 0.911 53 L CB -0.383 41.607 42.059 -0.115 0.000 1.262 53 L HN 0.695 nan 8.230 nan 0.000 0.453 54 T N 2.610 117.163 114.554 -0.001 0.000 2.821 54 T HA -0.041 4.305 4.350 -0.007 0.000 0.267 54 T C 0.103 174.804 174.700 0.003 0.000 1.046 54 T CA 1.518 63.629 62.100 0.018 0.000 1.139 54 T CB -0.153 68.742 68.868 0.045 0.000 0.871 54 T HN 0.767 nan 8.240 nan 0.000 0.454 55 D N -1.453 118.931 120.400 -0.026 0.000 2.720 55 D HA 0.403 5.039 4.640 -0.007 0.000 0.239 55 D C -2.299 173.965 176.300 -0.059 0.000 1.218 55 D CA -0.676 53.306 54.000 -0.030 0.000 0.748 55 D CB 0.981 41.767 40.800 -0.023 0.000 1.387 55 D HN -0.028 nan 8.370 nan 0.000 0.438 56 L N 1.961 123.151 121.223 -0.054 0.000 2.349 56 L HA 0.671 5.007 4.340 -0.007 0.000 0.278 56 L C -1.169 175.678 176.870 -0.039 0.000 0.996 56 L CA -0.239 54.556 54.840 -0.075 0.000 0.825 56 L CB 1.575 43.572 42.059 -0.104 0.000 1.243 56 L HN 0.474 nan 8.230 nan 0.000 0.412 57 E N 4.654 124.825 120.200 -0.049 0.000 2.187 57 E HA 0.616 4.962 4.350 -0.007 0.000 0.268 57 E C -1.371 175.169 176.600 -0.101 0.000 0.896 57 E CA -0.557 55.837 56.400 -0.010 0.000 0.766 57 E CB 1.499 31.246 29.700 0.078 0.000 1.142 57 E HN 0.685 nan 8.360 nan 0.000 0.408 58 I N 3.327 123.874 120.570 -0.039 0.000 2.436 58 I HA 0.222 4.388 4.170 -0.007 0.000 0.289 58 I C -0.622 175.518 176.117 0.038 0.000 1.010 58 I CA -0.837 60.417 61.300 -0.077 0.000 1.098 58 I CB 1.147 39.138 38.000 -0.016 0.000 1.266 58 I HN 0.526 nan 8.210 nan 0.000 0.434 59 W N 5.668 126.906 121.300 -0.104 0.000 1.438 59 W HA 0.125 4.781 4.660 -0.007 0.000 0.455 59 W C 1.707 178.120 176.519 -0.176 0.000 0.656 59 W CA -0.794 56.480 57.345 -0.118 0.000 2.049 59 W CB -0.869 28.540 29.460 -0.085 0.000 1.683 59 W HN 0.669 nan 8.180 nan 0.000 0.228 60 S N -1.031 114.498 115.700 -0.285 0.000 2.382 60 S HA -0.254 4.212 4.470 -0.007 0.000 0.228 60 S C 1.579 176.007 174.600 -0.285 0.000 1.027 60 S CA 1.509 59.107 58.200 -1.003 0.000 0.991 60 S CB -0.299 62.336 63.200 -0.943 0.000 0.823 60 S HN 0.575 nan 8.310 nan 0.000 0.469 61 N N 1.547 120.176 118.700 -0.118 0.000 2.197 61 N HA -0.013 4.723 4.740 -0.007 0.000 0.184 61 N C 0.064 175.405 175.510 -0.283 0.000 1.030 61 N CA 1.063 54.059 53.050 -0.090 0.000 0.851 61 N CB 0.284 38.716 38.487 -0.091 0.000 1.003 61 N HN 0.772 nan 8.380 nan 0.000 0.430 62 E N -0.543 119.473 120.200 -0.305 0.000 2.403 62 E HA 0.158 4.504 4.350 -0.007 0.000 0.280 62 E C -1.952 174.453 176.600 -0.326 0.000 1.101 62 E CA -0.883 55.230 56.400 -0.479 0.000 0.856 62 E CB 0.428 29.902 29.700 -0.376 0.000 1.303 62 E HN -0.108 nan 8.360 nan 0.000 0.441 63 D N 1.293 121.536 120.400 -0.262 0.000 2.414 63 D HA 0.019 4.655 4.640 -0.007 0.000 0.242 63 D C 0.632 176.410 176.300 -0.870 0.000 1.129 63 D CA 0.079 53.860 54.000 -0.366 0.000 0.885 63 D CB 0.975 41.733 40.800 -0.069 0.000 1.198 63 D HN 0.341 nan 8.370 nan 0.000 0.437 64 Q N 0.872 119.553 119.800 -1.864 0.000 2.398 64 Q HA 0.149 4.485 4.340 -0.007 0.000 0.204 64 Q C 0.859 176.369 176.000 -0.818 0.000 0.932 64 Q CA 0.428 55.419 55.803 -1.353 0.000 0.916 64 Q CB 0.281 28.023 28.738 -1.660 0.000 1.024 64 Q HN 0.636 nan 8.270 nan 0.000 0.504 65 I N -2.950 117.196 120.570 -0.706 0.000 3.170 65 I HA 0.506 4.672 4.170 -0.007 0.000 0.312 65 I C -0.242 175.815 176.117 -0.101 0.000 1.085 65 I CA -1.396 59.769 61.300 -0.225 0.000 0.999 65 I CB 1.603 39.603 38.000 -0.001 0.000 1.233 65 I HN -0.318 nan 8.210 nan 0.000 0.467 66 N N 3.489 122.178 118.700 -0.018 0.000 2.439 66 N HA 0.271 5.007 4.740 -0.007 0.000 0.243 66 N C -0.763 174.773 175.510 0.044 0.000 1.088 66 N CA -0.400 52.652 53.050 0.004 0.000 0.940 66 N CB 0.239 38.731 38.487 0.009 0.000 1.180 66 N HN 0.496 nan 8.380 nan 0.000 0.505 67 I N 2.963 123.565 120.570 0.053 0.000 2.452 67 I HA 0.098 4.264 4.170 -0.007 0.000 0.287 67 I C 0.523 176.669 176.117 0.048 0.000 1.079 67 I CA 0.142 61.484 61.300 0.069 0.000 1.387 67 I CB 0.264 38.317 38.000 0.088 0.000 1.404 67 I HN 0.506 nan 8.210 nan 0.000 0.522 68 Q N 3.263 123.090 119.800 0.045 0.000 2.458 68 Q HA 0.390 4.727 4.340 -0.007 0.000 0.282 68 Q C 0.773 176.790 176.000 0.028 0.000 1.106 68 Q CA -0.691 55.133 55.803 0.034 0.000 0.814 68 Q CB 2.073 30.832 28.738 0.035 0.000 1.425 68 Q HN 0.523 nan 8.270 nan 0.000 0.437 69 S N 0.164 115.878 115.700 0.023 0.000 2.453 69 S HA 0.005 4.471 4.470 -0.007 0.000 0.231 69 S C 0.626 175.237 174.600 0.017 0.000 1.005 69 S CA 0.503 58.713 58.200 0.017 0.000 0.949 69 S CB 0.087 63.295 63.200 0.013 0.000 0.774 69 S HN 0.630 nan 8.310 nan 0.000 0.510 70 A N 2.275 125.108 122.820 0.022 0.000 2.539 70 A HA 0.436 4.752 4.320 -0.007 0.000 0.306 70 A C 1.390 178.992 177.584 0.030 0.000 1.392 70 A CA -0.322 51.729 52.037 0.023 0.000 1.060 70 A CB -0.129 18.886 19.000 0.025 0.000 1.134 70 A HN 0.345 nan 8.150 nan 0.000 0.542 71 S N 2.211 117.927 115.700 0.026 0.000 2.392 71 S HA -0.216 4.250 4.470 -0.007 0.000 0.232 71 S C 1.866 176.493 174.600 0.045 0.000 1.041 71 S CA 2.054 60.273 58.200 0.031 0.000 1.026 71 S CB -0.440 62.776 63.200 0.026 0.000 0.845 71 S HN 0.660 nan 8.310 nan 0.000 0.465 72 S N 2.072 117.797 115.700 0.041 0.000 2.383 72 S HA -0.064 4.403 4.470 -0.007 0.000 0.227 72 S C 1.514 176.149 174.600 0.059 0.000 1.026 72 S CA 1.234 59.462 58.200 0.047 0.000 0.981 72 S CB -0.486 62.736 63.200 0.036 0.000 0.818 72 S HN 0.531 nan 8.310 nan 0.000 0.472 73 D N 1.314 121.746 120.400 0.054 0.000 2.123 73 D HA -0.030 4.606 4.640 -0.007 0.000 0.200 73 D C 2.077 178.427 176.300 0.082 0.000 0.976 73 D CA 1.201 55.237 54.000 0.060 0.000 0.831 73 D CB -0.831 39.998 40.800 0.048 0.000 0.974 73 D HN 0.280 nan 8.370 nan 0.000 0.469 74 T N 1.133 115.735 114.554 0.080 0.000 2.746 74 T HA -0.131 4.215 4.350 -0.007 0.000 0.267 74 T C 1.948 176.741 174.700 0.155 0.000 1.039 74 T CA 0.521 62.682 62.100 0.102 0.000 1.142 74 T CB -0.325 68.582 68.868 0.064 0.000 0.866 74 T HN 0.026 nan 8.240 nan 0.000 0.444 75 L N 1.371 122.676 121.223 0.136 0.000 2.083 75 L HA -0.023 4.313 4.340 -0.007 0.000 0.209 75 L C 2.016 179.006 176.870 0.201 0.000 1.083 75 L CA 1.661 56.612 54.840 0.185 0.000 0.752 75 L CB -0.612 41.525 42.059 0.129 0.000 0.899 75 L HN 0.270 nan 8.230 nan 0.000 0.433 76 N N -0.960 117.826 118.700 0.143 0.000 2.142 76 N HA -0.166 4.570 4.740 -0.007 0.000 0.186 76 N C 1.836 177.433 175.510 0.144 0.000 1.023 76 N CA 0.974 54.097 53.050 0.121 0.000 0.852 76 N CB -0.208 38.330 38.487 0.085 0.000 0.998 76 N HN 0.475 nan 8.380 nan 0.000 0.424 77 A N 0.890 123.809 122.820 0.166 0.000 1.877 77 A HA -0.153 4.163 4.320 -0.007 0.000 0.216 77 A C 1.926 179.679 177.584 0.281 0.000 1.186 77 A CA 1.014 53.162 52.037 0.186 0.000 0.620 77 A CB -0.845 18.252 19.000 0.162 0.000 0.822 77 A HN 0.370 nan 8.150 nan 0.000 0.443 78 F N 0.976 121.037 119.950 0.184 0.000 2.234 78 F HA 0.002 4.526 4.527 -0.006 0.000 0.299 78 F C 2.436 178.413 175.800 0.294 0.000 1.087 78 F CA 0.700 58.861 58.000 0.268 0.000 1.340 78 F CB -0.390 38.726 39.000 0.193 0.000 1.031 78 F HN 0.250 nan 8.300 nan 0.000 0.500 79 A N 0.333 123.231 122.820 0.130 0.000 1.877 79 A HA -0.186 4.130 4.320 -0.007 0.000 0.216 79 A C 2.191 179.770 177.584 -0.008 0.000 1.186 79 A CA 1.821 53.871 52.037 0.023 0.000 0.620 79 A CB -0.814 18.231 19.000 0.075 0.000 0.822 79 A HN 0.505 nan 8.150 nan 0.000 0.443 80 E N -1.635 118.599 120.200 0.058 0.000 2.051 80 E HA -0.252 4.094 4.350 -0.007 0.000 0.192 80 E C 1.874 178.499 176.600 0.042 0.000 0.991 80 E CA 1.408 57.836 56.400 0.047 0.000 0.799 80 E CB -0.348 29.399 29.700 0.079 0.000 0.748 80 E HN 0.865 nan 8.360 nan 0.000 0.449 81 W N 2.599 123.859 121.300 -0.066 0.000 2.338 81 W HA -0.184 4.473 4.660 -0.006 0.000 0.304 81 W C 2.420 178.874 176.519 -0.109 0.000 1.212 81 W CA 1.606 58.916 57.345 -0.057 0.000 1.264 81 W CB -0.055 29.417 29.460 0.021 0.000 1.142 81 W HN -0.131 nan 8.180 nan 0.000 0.512 82 R N 0.950 121.306 120.500 -0.241 0.000 2.073 82 R HA -0.207 4.129 4.340 -0.007 0.000 0.234 82 R C 2.168 178.280 176.300 -0.314 0.000 1.134 82 R CA 2.144 57.995 56.100 -0.416 0.000 0.952 82 R CB -1.012 29.066 30.300 -0.370 0.000 0.850 82 R HN 0.427 nan 8.270 nan 0.000 0.433 83 E N -0.255 119.825 120.200 -0.200 0.000 2.051 83 E HA -0.167 4.179 4.350 -0.007 0.000 0.192 83 E C 1.612 178.114 176.600 -0.163 0.000 0.991 83 E CA 2.062 58.376 56.400 -0.144 0.000 0.799 83 E CB -0.061 29.587 29.700 -0.086 0.000 0.748 83 E HN 0.506 nan 8.360 nan 0.000 0.449 84 T N -2.114 112.331 114.554 -0.182 0.000 3.014 84 T HA -0.047 4.299 4.350 -0.007 0.000 0.263 84 T C 1.531 176.083 174.700 -0.247 0.000 1.078 84 T CA 1.052 63.052 62.100 -0.167 0.000 1.135 84 T CB 0.315 69.121 68.868 -0.102 0.000 0.895 84 T HN 0.098 nan 8.240 nan 0.000 0.480 85 D N 0.151 120.276 120.400 -0.458 0.000 3.154 85 D HA 0.100 4.736 4.640 -0.007 0.000 0.278 85 D C 1.931 177.915 176.300 -0.526 0.000 1.460 85 D CA 0.126 53.800 54.000 -0.544 0.000 1.114 85 D CB 0.091 40.354 40.800 -0.895 0.000 1.151 85 D HN 0.210 nan 8.370 nan 0.000 0.376 86 L N 1.948 122.653 121.223 -0.864 0.000 2.043 86 L HA -0.101 4.235 4.340 -0.007 0.000 0.212 86 L C 2.402 179.172 176.870 -0.166 0.000 1.075 86 L CA 1.352 55.882 54.840 -0.517 0.000 0.752 86 L CB -0.753 40.925 42.059 -0.635 0.000 0.891 86 L HN 0.188 nan 8.230 nan 0.000 0.432 87 L N -0.665 120.487 121.223 -0.119 0.000 2.131 87 L HA -0.236 4.100 4.340 -0.007 0.000 0.210 87 L C 1.970 178.813 176.870 -0.044 0.000 1.092 87 L CA 1.403 56.236 54.840 -0.012 0.000 0.759 87 L CB -0.487 41.519 42.059 -0.089 0.000 0.903 87 L HN 0.432 nan 8.230 nan 0.000 0.435 88 N N -0.282 118.363 118.700 -0.092 0.000 2.409 88 N HA -0.087 4.649 4.740 -0.007 0.000 0.179 88 N C 1.782 177.264 175.510 -0.048 0.000 1.032 88 N CA 0.778 53.785 53.050 -0.070 0.000 0.898 88 N CB 0.040 38.471 38.487 -0.093 0.000 0.971 88 N HN 0.283 nan 8.380 nan 0.000 0.441 89 R N 0.151 120.619 120.500 -0.054 0.000 2.128 89 R HA 0.114 4.450 4.340 -0.007 0.000 0.211 89 R C 0.166 176.467 176.300 0.003 0.000 1.067 89 R CA 0.699 56.783 56.100 -0.027 0.000 1.010 89 R CB 0.308 30.588 30.300 -0.034 0.000 0.922 89 R HN 0.188 nan 8.270 nan 0.000 0.457 90 K N -0.059 120.358 120.400 0.029 0.000 2.542 90 K HA 0.304 4.620 4.320 -0.007 0.000 0.259 90 K C -1.397 175.318 176.600 0.193 0.000 0.932 90 K CA -0.572 55.758 56.287 0.072 0.000 0.820 90 K CB 2.225 34.749 32.500 0.039 0.000 1.345 90 K HN -0.250 nan 8.250 nan 0.000 0.432 91 S N 3.594 119.374 115.700 0.134 0.000 2.499 91 S HA 0.316 4.782 4.470 -0.007 0.000 0.275 91 S C -0.431 174.283 174.600 0.190 0.000 1.257 91 S CA -0.438 57.829 58.200 0.110 0.000 1.050 91 S CB -0.069 63.150 63.200 0.031 0.000 0.937 91 S HN 0.786 nan 8.310 nan 0.000 0.490 92 H N 0.797 119.864 119.070 -0.006 0.000 2.981 92 H HA 0.417 4.969 4.556 -0.007 0.000 0.327 92 H C -1.110 174.222 175.328 0.006 0.000 1.342 92 H CA -0.873 55.177 56.048 0.003 0.000 1.123 92 H CB 0.464 30.232 29.762 0.009 0.000 1.851 92 H HN 0.392 nan 8.280 nan 0.000 0.531 93 D N -0.332 120.057 120.400 -0.017 0.000 2.379 93 D HA 0.025 4.661 4.640 -0.007 0.000 0.218 93 D C 0.213 176.500 176.300 -0.022 0.000 1.006 93 D CA 0.615 54.579 54.000 -0.059 0.000 0.893 93 D CB 0.954 41.761 40.800 0.012 0.000 1.019 93 D HN 0.480 nan 8.370 nan 0.000 0.503 94 N N -0.031 118.740 118.700 0.118 0.000 2.331 94 N HA 0.462 5.198 4.740 -0.007 0.000 0.280 94 N C -1.938 173.747 175.510 0.292 0.000 1.155 94 N CA -0.335 52.810 53.050 0.158 0.000 0.822 94 N CB 2.650 41.182 38.487 0.075 0.000 1.619 94 N HN -0.095 nan 8.380 nan 0.000 0.476 95 A N 2.176 125.171 122.820 0.292 0.000 2.371 95 A HA 0.594 4.910 4.320 -0.007 0.000 0.311 95 A C -1.152 176.633 177.584 0.336 0.000 1.068 95 A CA -0.567 51.660 52.037 0.316 0.000 0.744 95 A CB 1.515 20.748 19.000 0.389 0.000 1.239 95 A HN 0.559 nan 8.150 nan 0.000 0.435 96 Q N 1.165 121.083 119.800 0.197 0.000 2.340 96 Q HA 0.410 4.746 4.340 -0.007 0.000 0.268 96 Q C -1.497 174.411 176.000 -0.153 0.000 1.031 96 Q CA -0.745 55.092 55.803 0.057 0.000 0.804 96 Q CB 2.397 31.145 28.738 0.017 0.000 1.286 96 Q HN 0.688 nan 8.270 nan 0.000 0.448 97 L N 3.648 124.593 121.223 -0.464 0.000 2.276 97 L HA 0.353 4.689 4.340 -0.007 0.000 0.286 97 L C -1.121 175.517 176.870 -0.386 0.000 1.061 97 L CA -0.527 53.895 54.840 -0.697 0.000 0.807 97 L CB 0.694 41.995 42.059 -1.264 0.000 1.177 97 L HN 0.501 nan 8.230 nan 0.000 0.429 98 L N 5.485 126.515 121.223 -0.322 0.000 2.270 98 L HA 0.483 4.819 4.340 -0.007 0.000 0.286 98 L C -0.026 176.733 176.870 -0.185 0.000 1.059 98 L CA 0.499 55.220 54.840 -0.199 0.000 0.839 98 L CB 0.792 42.755 42.059 -0.161 0.000 1.221 98 L HN 0.786 nan 8.230 nan 0.000 0.431 99 T N 3.150 117.623 114.554 -0.135 0.000 2.925 99 T HA 0.703 5.049 4.350 -0.007 0.000 0.285 99 T C 0.481 175.166 174.700 -0.026 0.000 1.021 99 T CA 0.018 62.068 62.100 -0.085 0.000 1.042 99 T CB 1.537 70.359 68.868 -0.077 0.000 1.037 99 T HN 0.690 nan 8.240 nan 0.000 0.481 100 A N 4.398 127.218 122.820 -0.000 0.000 2.574 100 A HA 0.439 4.755 4.320 -0.007 0.000 0.283 100 A C 0.445 178.034 177.584 0.009 0.000 1.270 100 A CA -0.415 51.628 52.037 0.010 0.000 0.945 100 A CB -0.337 18.673 19.000 0.017 0.000 1.127 100 A HN 0.781 nan 8.150 nan 0.000 0.522 101 I N -0.163 120.414 120.570 0.011 0.000 2.577 101 I HA 0.218 4.384 4.170 -0.007 0.000 0.300 101 I C -0.174 175.949 176.117 0.010 0.000 0.990 101 I CA -0.498 60.810 61.300 0.014 0.000 1.283 101 I CB 1.256 39.269 38.000 0.021 0.000 1.411 101 I HN 0.215 nan 8.210 nan 0.000 0.515 102 E N 6.812 127.017 120.200 0.008 0.000 2.070 102 E HA 0.229 4.575 4.350 -0.007 0.000 0.282 102 E C -0.930 175.673 176.600 0.005 0.000 1.104 102 E CA -0.345 56.059 56.400 0.006 0.000 0.876 102 E CB 0.719 30.421 29.700 0.002 0.000 1.055 102 E HN 0.420 nan 8.360 nan 0.000 0.401 103 L N 3.469 124.694 121.223 0.003 0.000 2.397 103 L HA 0.103 4.439 4.340 -0.007 0.000 0.271 103 L C 0.737 177.606 176.870 -0.002 0.000 1.148 103 L CA -0.564 54.278 54.840 0.003 0.000 0.825 103 L CB 0.360 42.420 42.059 0.001 0.000 1.117 103 L HN 0.402 nan 8.230 nan 0.000 0.456 104 D N 1.877 122.278 120.400 0.002 0.000 2.335 104 D HA -0.069 4.567 4.640 -0.007 0.000 0.236 104 D C 0.586 176.883 176.300 -0.005 0.000 1.297 104 D CA 0.096 54.096 54.000 -0.000 0.000 0.906 104 D CB 0.278 41.081 40.800 0.004 0.000 1.164 104 D HN 0.455 nan 8.370 nan 0.000 0.469 105 E N 0.438 120.634 120.200 -0.006 0.000 2.257 105 E HA -0.276 4.070 4.350 -0.007 0.000 0.224 105 E C -0.524 176.064 176.600 -0.020 0.000 1.286 105 E CA 0.788 57.181 56.400 -0.010 0.000 0.716 105 E CB -1.087 28.610 29.700 -0.005 0.000 1.159 105 E HN 0.446 nan 8.360 nan 0.000 0.367 106 E N -1.906 118.278 120.200 -0.026 0.000 2.297 106 E HA -0.173 4.173 4.350 -0.007 0.000 0.228 106 E C -0.646 175.920 176.600 -0.056 0.000 1.213 106 E CA 1.407 57.781 56.400 -0.043 0.000 0.712 106 E CB -1.799 27.872 29.700 -0.049 0.000 1.202 106 E HN 0.305 nan 8.360 nan 0.000 0.376 107 T N 0.691 115.221 114.554 -0.040 0.000 2.743 107 T HA 0.305 4.651 4.350 -0.007 0.000 0.293 107 T C 1.093 175.761 174.700 -0.053 0.000 0.945 107 T CA -0.649 61.428 62.100 -0.039 0.000 1.030 107 T CB 0.752 69.614 68.868 -0.011 0.000 0.912 107 T HN -0.000 nan 8.240 nan 0.000 0.483 108 L N 2.795 123.962 121.223 -0.093 0.000 2.513 108 L HA 0.461 4.797 4.340 -0.007 0.000 0.222 108 L C 1.328 178.182 176.870 -0.027 0.000 1.096 108 L CA 0.556 55.329 54.840 -0.111 0.000 0.857 108 L CB -0.459 41.405 42.059 -0.326 0.000 1.026 108 L HN 0.872 nan 8.230 nan 0.000 0.469 109 G N -1.195 107.597 108.800 -0.014 0.000 2.451 109 G HA2 0.525 4.481 3.960 -0.007 0.000 0.292 109 G HA3 0.525 4.481 3.960 -0.007 0.000 0.292 109 G C -2.462 172.478 174.900 0.068 0.000 1.427 109 G CA -0.370 44.748 45.100 0.031 0.000 0.792 109 G HN -0.164 nan 8.290 nan 0.000 0.498 110 L N -0.467 120.812 121.223 0.094 0.000 2.612 110 L HA 0.907 5.243 4.340 -0.007 0.000 0.256 110 L C -0.901 176.042 176.870 0.121 0.000 0.949 110 L CA 0.239 55.145 54.840 0.110 0.000 0.867 110 L CB 1.827 43.926 42.059 0.068 0.000 1.417 110 L HN 2.148 nan 8.230 nan 0.000 0.414 111 A N 3.984 126.876 122.820 0.120 0.000 2.582 111 A HA 0.817 5.133 4.320 -0.007 0.000 0.297 111 A C -3.099 174.502 177.584 0.029 0.000 1.059 111 A CA -0.852 51.247 52.037 0.104 0.000 0.705 111 A CB 1.439 20.526 19.000 0.145 0.000 1.279 111 A HN 0.421 nan 8.150 nan 0.000 0.404 112 P HA 0.377 nan 4.420 nan 0.000 0.271 112 P C -0.482 176.782 177.300 -0.060 0.000 1.218 112 P CA -0.167 62.914 63.100 -0.031 0.000 0.780 112 P CB 0.760 32.460 31.700 0.001 0.000 0.901 113 L N 2.140 123.299 121.223 -0.106 0.000 2.395 113 L HA 0.415 4.751 4.340 -0.007 0.000 0.269 113 L C 1.218 178.023 176.870 -0.110 0.000 1.133 113 L CA 0.704 55.471 54.840 -0.122 0.000 0.812 113 L CB -0.208 41.760 42.059 -0.150 0.000 1.125 113 L HN 0.761 nan 8.230 nan 0.000 0.452 114 G N 2.594 111.279 108.800 -0.192 0.000 2.357 114 G HA2 -0.299 3.657 3.960 -0.007 0.000 0.282 114 G HA3 -0.299 3.657 3.960 -0.007 0.000 0.282 114 G C 0.573 175.394 174.900 -0.133 0.000 0.910 114 G CA 0.865 45.815 45.100 -0.250 0.000 1.267 114 G HN 0.833 nan 8.290 nan 0.000 0.476 115 T N 0.100 114.574 114.554 -0.134 0.000 3.144 115 T HA 0.329 4.675 4.350 -0.007 0.000 0.290 115 T C 1.112 175.820 174.700 0.013 0.000 0.966 115 T CA 0.354 62.429 62.100 -0.041 0.000 0.907 115 T CB -0.172 68.677 68.868 -0.031 0.000 1.152 115 T HN 0.568 nan 8.240 nan 0.000 0.532 116 M N 1.165 120.786 119.600 0.035 0.000 2.248 116 M HA 0.176 4.652 4.480 -0.007 0.000 0.343 116 M C 1.041 177.413 176.300 0.121 0.000 1.243 116 M CA 0.671 56.025 55.300 0.089 0.000 1.025 116 M CB -0.670 32.005 32.600 0.126 0.000 1.759 116 M HN 0.428 nan 8.290 nan 0.000 0.452 117 c N 0.952 119.585 118.600 0.055 0.000 5.467 117 c HA -0.187 4.379 4.570 -0.007 0.000 0.269 117 c C 0.517 174.606 174.090 -0.001 0.000 1.868 117 c CA 0.612 56.954 56.329 0.022 0.000 1.676 117 c CB -2.814 39.724 42.510 0.047 0.000 2.513 117 c HN 0.974 nan 8.230 nan 0.000 0.533 118 D N 1.993 122.400 120.400 0.012 0.000 2.425 118 D HA 0.109 4.745 4.640 -0.007 0.000 0.247 118 D C -0.620 175.665 176.300 -0.024 0.000 1.147 118 D CA -0.602 53.400 54.000 0.002 0.000 0.879 118 D CB 1.285 42.093 40.800 0.013 0.000 1.179 118 D HN 0.290 nan 8.370 nan 0.000 0.456 119 P HA -0.141 nan 4.420 nan 0.000 0.218 119 P C 1.013 178.281 177.300 -0.053 0.000 1.149 119 P CA 1.237 64.302 63.100 -0.059 0.000 0.817 119 P CB 0.456 32.126 31.700 -0.051 0.000 0.785 120 K N -1.304 119.079 120.400 -0.029 0.000 2.335 120 K HA 0.094 4.410 4.320 -0.007 0.000 0.195 120 K C 1.327 177.927 176.600 -0.001 0.000 1.058 120 K CA 0.065 56.339 56.287 -0.022 0.000 0.988 120 K CB 0.199 32.694 32.500 -0.008 0.000 0.880 120 K HN -0.073 nan 8.250 nan 0.000 0.513 121 L N 0.804 122.033 121.223 0.011 0.000 2.693 121 L HA 0.227 4.563 4.340 -0.007 0.000 0.235 121 L C 0.704 177.598 176.870 0.040 0.000 1.127 121 L CA 0.613 55.472 54.840 0.031 0.000 0.914 121 L CB 0.492 42.568 42.059 0.027 0.000 1.193 121 L HN -0.074 nan 8.230 nan 0.000 0.502 122 S N 1.707 117.425 115.700 0.030 0.000 4.175 122 S HA 0.375 4.841 4.470 -0.007 0.000 0.193 122 S C 0.215 174.873 174.600 0.096 0.000 1.373 122 S CA -0.245 57.980 58.200 0.041 0.000 0.908 122 S CB -1.141 62.068 63.200 0.015 0.000 1.547 122 S HN 0.310 nan 8.310 nan 0.000 0.440 123 I N -1.439 119.210 120.570 0.131 0.000 3.279 123 I HA 1.030 5.196 4.170 -0.007 0.000 0.315 123 I C -0.187 176.056 176.117 0.209 0.000 1.187 123 I CA -1.253 60.193 61.300 0.244 0.000 0.953 123 I CB 1.928 40.139 38.000 0.352 0.000 1.279 123 I HN 0.283 nan 8.210 nan 0.000 0.465 124 G N 2.015 110.958 108.800 0.239 0.000 2.667 124 G HA2 0.595 4.551 3.960 -0.007 0.000 0.294 124 G HA3 0.595 4.551 3.960 -0.007 0.000 0.294 124 G C -1.631 173.301 174.900 0.052 0.000 1.467 124 G CA -0.785 44.399 45.100 0.139 0.000 0.852 124 G HN 1.056 nan 8.290 nan 0.000 0.521 125 I N -1.131 119.447 120.570 0.013 0.000 2.474 125 I HA 0.892 5.058 4.170 -0.007 0.000 0.294 125 I C -1.187 174.908 176.117 -0.037 0.000 1.005 125 I CA -1.306 59.941 61.300 -0.088 0.000 1.113 125 I CB 2.289 40.239 38.000 -0.084 0.000 1.289 125 I HN 0.275 nan 8.210 nan 0.000 0.436 126 V N 5.292 125.165 119.914 -0.068 0.000 2.686 126 V HA 0.351 4.467 4.120 -0.007 0.000 0.306 126 V C -0.455 175.626 176.094 -0.021 0.000 1.065 126 V CA -0.450 61.840 62.300 -0.017 0.000 0.894 126 V CB 1.848 33.666 31.823 -0.009 0.000 1.004 126 V HN 0.885 nan 8.190 nan 0.000 0.424 127 Q N 2.492 122.313 119.800 0.035 0.000 2.256 127 Q HA 0.255 4.591 4.340 -0.007 0.000 0.254 127 Q C -0.565 175.475 176.000 0.065 0.000 0.916 127 Q CA -0.609 55.221 55.803 0.044 0.000 0.932 127 Q CB 1.356 30.129 28.738 0.059 0.000 1.207 127 Q HN 0.793 nan 8.270 nan 0.000 0.426 128 D N 2.707 123.114 120.400 0.012 0.000 2.441 128 D HA -0.035 4.601 4.640 -0.007 0.000 0.243 128 D C 0.503 176.786 176.300 -0.029 0.000 1.257 128 D CA 0.213 54.195 54.000 -0.030 0.000 1.027 128 D CB -0.032 40.786 40.800 0.031 0.000 1.084 128 D HN 0.661 nan 8.370 nan 0.000 0.514 129 H N 0.416 119.474 119.070 -0.020 0.000 2.575 129 H HA 0.322 4.875 4.556 -0.006 0.000 0.267 129 H C -0.001 175.310 175.328 -0.028 0.000 0.966 129 H CA -0.427 55.603 56.048 -0.029 0.000 1.165 129 H CB 0.363 30.101 29.762 -0.041 0.000 1.433 129 H HN 0.096 nan 8.280 nan 0.000 0.544 130 S N 0.278 115.746 115.700 -0.387 0.000 2.541 130 S HA 0.314 4.780 4.470 -0.007 0.000 0.271 130 S C -2.459 172.056 174.600 -0.142 0.000 1.133 130 S CA -1.392 56.683 58.200 -0.208 0.000 0.876 130 S CB 1.819 64.872 63.200 -0.244 0.000 1.105 130 S HN 0.126 nan 8.310 nan 0.000 0.470 131 P HA 0.321 nan 4.420 nan 0.000 0.255 131 P C -0.268 177.018 177.300 -0.024 0.000 1.248 131 P CA 0.111 63.201 63.100 -0.016 0.000 0.807 131 P CB -0.088 31.610 31.700 -0.004 0.000 1.150 132 I N 1.264 121.797 120.570 -0.062 0.000 2.297 132 I HA 0.158 4.324 4.170 -0.007 0.000 0.291 132 I C 1.284 177.332 176.117 -0.115 0.000 1.033 132 I CA -0.613 60.647 61.300 -0.068 0.000 1.253 132 I CB 0.757 38.715 38.000 -0.069 0.000 1.396 132 I HN -0.249 nan 8.210 nan 0.000 0.476 133 N N 4.137 122.794 118.700 -0.071 0.000 2.137 133 N HA -0.203 4.533 4.740 -0.007 0.000 0.190 133 N C 1.707 177.032 175.510 -0.309 0.000 1.017 133 N CA 1.173 54.185 53.050 -0.063 0.000 0.859 133 N CB -0.184 38.393 38.487 0.151 0.000 1.002 133 N HN 0.571 nan 8.380 nan 0.000 0.428 134 L N 0.776 121.610 121.223 -0.648 0.000 1.990 134 L HA -0.151 4.185 4.340 -0.007 0.000 0.213 134 L C 1.767 178.341 176.870 -0.494 0.000 1.072 134 L CA 1.580 55.799 54.840 -1.035 0.000 0.755 134 L CB -0.785 40.845 42.059 -0.714 0.000 0.889 134 L HN 0.022 nan 8.230 nan 0.000 0.432 135 L N -0.906 120.123 121.223 -0.323 0.000 2.191 135 L HA -0.157 4.179 4.340 -0.007 0.000 0.212 135 L C 2.347 179.103 176.870 -0.190 0.000 1.103 135 L CA 1.422 56.113 54.840 -0.247 0.000 0.769 135 L CB -0.951 41.048 42.059 -0.101 0.000 0.908 135 L HN 0.354 nan 8.230 nan 0.000 0.438 136 M N -1.297 118.182 119.600 -0.201 0.000 2.288 136 M HA 0.051 4.527 4.480 -0.007 0.000 0.266 136 M C 2.279 178.547 176.300 -0.053 0.000 1.072 136 M CA 1.256 56.467 55.300 -0.149 0.000 1.132 136 M CB -1.706 30.805 32.600 -0.148 0.000 1.386 136 M HN 0.274 nan 8.290 nan 0.000 0.432 137 G N -0.200 108.579 108.800 -0.035 0.000 2.418 137 G HA2 -0.097 3.859 3.960 -0.007 0.000 0.217 137 G HA3 -0.097 3.859 3.960 -0.007 0.000 0.217 137 G C 1.636 176.619 174.900 0.139 0.000 1.158 137 G CA 0.908 46.096 45.100 0.146 0.000 0.771 137 G HN 0.330 nan 8.290 nan 0.000 0.545 138 V N 1.096 120.943 119.914 -0.113 0.000 2.287 138 V HA -0.207 3.909 4.120 -0.007 0.000 0.248 138 V C 3.157 179.131 176.094 -0.199 0.000 1.053 138 V CA 2.413 64.457 62.300 -0.426 0.000 1.027 138 V CB -1.124 30.203 31.823 -0.826 0.000 0.646 138 V HN 0.390 nan 8.190 nan 0.000 0.447 139 T N -0.362 114.131 114.554 -0.103 0.000 2.684 139 T HA -0.288 4.058 4.350 -0.007 0.000 0.267 139 T C 1.849 176.584 174.700 0.060 0.000 1.036 139 T CA 2.281 64.370 62.100 -0.019 0.000 1.148 139 T CB -0.304 68.614 68.868 0.083 0.000 0.863 139 T HN 0.365 nan 8.240 nan 0.000 0.436 140 M N 0.598 120.240 119.600 0.069 0.000 2.200 140 M HA 0.036 4.512 4.480 -0.007 0.000 0.265 140 M C 2.438 178.838 176.300 0.166 0.000 1.066 140 M CA 1.306 56.668 55.300 0.102 0.000 1.127 140 M CB -0.214 32.435 32.600 0.082 0.000 1.379 140 M HN 0.304 nan 8.290 nan 0.000 0.420 141 A N -1.091 121.849 122.820 0.200 0.000 1.972 141 A HA -0.241 4.075 4.320 -0.007 0.000 0.219 141 A C 1.745 179.484 177.584 0.259 0.000 1.169 141 A CA 2.047 54.283 52.037 0.332 0.000 0.635 141 A CB -1.080 18.076 19.000 0.260 0.000 0.810 141 A HN 0.746 nan 8.150 nan 0.000 0.446 142 H N -0.272 118.802 119.070 0.006 0.000 2.299 142 H HA -0.090 4.463 4.556 -0.006 0.000 0.302 142 H C 1.971 177.247 175.328 -0.085 0.000 1.078 142 H CA 1.799 57.807 56.048 -0.066 0.000 1.323 142 H CB 0.091 29.788 29.762 -0.108 0.000 1.381 142 H HN 0.344 nan 8.280 nan 0.000 0.498 143 E N 0.640 120.956 120.200 0.193 0.000 2.118 143 E HA -0.155 4.191 4.350 -0.007 0.000 0.195 143 E C 2.520 179.166 176.600 0.076 0.000 0.992 143 E CA 0.784 57.280 56.400 0.159 0.000 0.804 143 E CB -0.328 29.474 29.700 0.169 0.000 0.741 143 E HN 0.558 nan 8.360 nan 0.000 0.458 144 L N 0.199 121.474 121.223 0.087 0.000 2.141 144 L HA -0.067 4.269 4.340 -0.007 0.000 0.209 144 L C 2.392 179.262 176.870 -0.001 0.000 1.094 144 L CA 1.063 55.932 54.840 0.048 0.000 0.763 144 L CB -0.602 41.501 42.059 0.075 0.000 0.908 144 L HN 0.195 nan 8.230 nan 0.000 0.437 145 G N -1.223 107.588 108.800 0.018 0.000 2.418 145 G HA2 -0.269 3.687 3.960 -0.007 0.000 0.217 145 G HA3 -0.269 3.687 3.960 -0.007 0.000 0.217 145 G C 1.344 176.106 174.900 -0.230 0.000 1.158 145 G CA 0.491 45.523 45.100 -0.115 0.000 0.771 145 G HN 0.348 nan 8.290 nan 0.000 0.545 146 H N 0.630 119.580 119.070 -0.200 0.000 2.357 146 H HA -0.014 4.538 4.556 -0.007 0.000 0.301 146 H C 2.562 177.748 175.328 -0.236 0.000 1.082 146 H CA 1.229 57.135 56.048 -0.236 0.000 1.342 146 H CB -0.562 29.084 29.762 -0.193 0.000 1.389 146 H HN 0.441 nan 8.280 nan 0.000 0.511 147 N N 0.439 119.101 118.700 -0.064 0.000 2.272 147 N HA -0.111 4.625 4.740 -0.007 0.000 0.185 147 N C 1.020 176.288 175.510 -0.403 0.000 1.014 147 N CA 0.364 53.323 53.050 -0.153 0.000 0.870 147 N CB -0.006 38.432 38.487 -0.083 0.000 0.975 147 N HN 0.202 nan 8.380 nan 0.000 0.433 148 L N -0.361 120.601 121.223 -0.436 0.000 2.629 148 L HA 0.238 4.574 4.340 -0.007 0.000 0.230 148 L C 1.122 177.563 176.870 -0.716 0.000 1.151 148 L CA -0.180 54.236 54.840 -0.707 0.000 0.924 148 L CB 0.092 41.938 42.059 -0.356 0.000 1.137 148 L HN 0.198 nan 8.230 nan 0.000 0.457 149 G N 0.100 108.593 108.800 -0.512 0.000 2.143 149 G HA2 -0.294 3.662 3.960 -0.007 0.000 0.249 149 G HA3 -0.294 3.662 3.960 -0.007 0.000 0.249 149 G C 0.204 175.037 174.900 -0.111 0.000 0.981 149 G CA -0.111 44.864 45.100 -0.208 0.000 0.665 149 G HN 0.301 nan 8.290 nan 0.000 0.528 150 M N 0.897 120.393 119.600 -0.174 0.000 2.188 150 M HA 0.497 4.973 4.480 -0.007 0.000 0.357 150 M C 0.552 176.606 176.300 -0.410 0.000 1.204 150 M CA -0.127 55.001 55.300 -0.287 0.000 1.095 150 M CB 1.047 33.547 32.600 -0.166 0.000 1.604 150 M HN 0.214 nan 8.290 nan 0.000 0.464 151 E N 0.607 120.272 120.200 -0.893 0.000 2.302 151 E HA 0.322 4.668 4.350 -0.007 0.000 0.255 151 E C -0.835 175.652 176.600 -0.188 0.000 1.099 151 E CA -0.748 55.339 56.400 -0.522 0.000 0.929 151 E CB 0.785 30.123 29.700 -0.603 0.000 1.203 151 E HN 0.586 nan 8.360 nan 0.000 0.459 152 H N 0.353 119.439 119.070 0.026 0.000 2.690 152 H HA 0.050 4.603 4.556 -0.004 0.000 0.365 152 H C -0.220 175.167 175.328 0.097 0.000 1.142 152 H CA -0.320 55.780 56.048 0.087 0.000 1.417 152 H CB 0.690 30.529 29.762 0.129 0.000 1.446 152 H HN 0.312 nan 8.280 nan 0.000 0.599 153 D N 0.803 121.354 120.400 0.252 0.000 2.466 153 D HA 0.144 4.780 4.640 -0.007 0.000 0.262 153 D C 0.739 177.112 176.300 0.121 0.000 1.177 153 D CA -0.507 53.597 54.000 0.173 0.000 1.035 153 D CB 0.745 41.626 40.800 0.134 0.000 1.105 153 D HN 0.619 nan 8.370 nan 0.000 0.551 154 G N -0.490 108.361 108.800 0.085 0.000 2.594 154 G HA2 0.065 4.021 3.960 -0.007 0.000 0.243 154 G HA3 0.065 4.021 3.960 -0.007 0.000 0.243 154 G C 1.001 175.914 174.900 0.021 0.000 1.229 154 G CA -0.280 44.851 45.100 0.052 0.000 0.843 154 G HN 0.489 nan 8.290 nan 0.000 0.578 155 K N -0.767 119.634 120.400 0.001 0.000 2.280 155 K HA -0.049 4.267 4.320 -0.007 0.000 0.202 155 K C 0.177 176.764 176.600 -0.021 0.000 1.047 155 K CA 1.625 57.898 56.287 -0.024 0.000 0.942 155 K CB 0.290 32.773 32.500 -0.029 0.000 0.739 155 K HN 0.309 nan 8.250 nan 0.000 0.457 156 D N 0.848 121.242 120.400 -0.010 0.000 2.538 156 D HA 0.046 4.682 4.640 -0.007 0.000 0.231 156 D C -0.519 175.775 176.300 -0.011 0.000 1.229 156 D CA -0.320 53.671 54.000 -0.015 0.000 0.828 156 D CB 0.129 40.921 40.800 -0.013 0.000 1.035 156 D HN 0.213 nan 8.370 nan 0.000 0.495 157 c N 1.420 120.020 118.600 0.000 0.000 2.634 157 c HA 0.261 4.827 4.570 -0.007 0.000 0.418 157 c C 0.154 174.237 174.090 -0.011 0.000 1.373 157 c CA 0.053 56.388 56.329 0.009 0.000 1.756 157 c CB -1.166 41.363 42.510 0.033 0.000 2.589 157 c HN 0.261 nan 8.230 nan 0.000 0.602 158 L N 6.913 128.130 121.223 -0.010 0.000 2.410 158 L HA 0.505 4.841 4.340 -0.007 0.000 0.270 158 L C -0.069 176.795 176.870 -0.010 0.000 0.983 158 L CA -0.591 54.233 54.840 -0.027 0.000 0.822 158 L CB 1.362 43.402 42.059 -0.033 0.000 1.285 158 L HN 0.521 nan 8.230 nan 0.000 0.409 159 R N 2.245 122.736 120.500 -0.015 0.000 2.522 159 R HA 0.481 4.817 4.340 -0.007 0.000 0.290 159 R C 0.513 176.811 176.300 -0.004 0.000 1.216 159 R CA 0.626 56.729 56.100 0.006 0.000 1.250 159 R CB 0.079 30.390 30.300 0.018 0.000 1.143 159 R HN 0.916 nan 8.270 nan 0.000 0.553 160 G N 3.092 111.891 108.800 -0.002 0.000 2.687 160 G HA2 -0.430 3.526 3.960 -0.007 0.000 0.303 160 G HA3 -0.430 3.526 3.960 -0.007 0.000 0.303 160 G C 0.467 175.354 174.900 -0.022 0.000 1.209 160 G CA 0.495 45.592 45.100 -0.006 0.000 0.968 160 G HN 0.663 nan 8.290 nan 0.000 0.549 161 A N -0.322 122.480 122.820 -0.030 0.000 2.431 161 A HA 0.711 5.027 4.320 -0.007 0.000 0.239 161 A C 1.075 178.608 177.584 -0.085 0.000 1.230 161 A CA 1.508 53.515 52.037 -0.050 0.000 0.928 161 A CB 0.281 19.257 19.000 -0.040 0.000 1.006 161 A HN 1.250 nan 8.150 nan 0.000 0.520 162 S N 0.783 116.436 115.700 -0.079 0.000 2.499 162 S HA 0.513 4.979 4.470 -0.007 0.000 0.279 162 S C -0.001 174.501 174.600 -0.163 0.000 1.219 162 S CA -0.437 57.687 58.200 -0.126 0.000 1.062 162 S CB 0.813 63.978 63.200 -0.059 0.000 0.978 162 S HN 0.407 nan 8.310 nan 0.000 0.489 163 L N 2.469 123.508 121.223 -0.306 0.000 2.490 163 L HA 0.078 4.414 4.340 -0.007 0.000 0.274 163 L C 0.122 176.920 176.870 -0.120 0.000 1.201 163 L CA -0.436 54.248 54.840 -0.260 0.000 0.869 163 L CB -0.067 41.707 42.059 -0.476 0.000 1.123 163 L HN 0.662 nan 8.230 nan 0.000 0.484 164 c N 4.756 123.322 118.600 -0.057 0.000 2.629 164 c HA 0.075 4.641 4.570 -0.007 0.000 0.410 164 c C 2.177 176.250 174.090 -0.028 0.000 1.339 164 c CA -0.545 55.767 56.329 -0.028 0.000 1.810 164 c CB -0.533 41.989 42.510 0.019 0.000 2.549 164 c HN 0.756 nan 8.230 nan 0.000 0.589 165 I N 2.671 123.149 120.570 -0.154 0.000 2.264 165 I HA -0.197 3.969 4.170 -0.007 0.000 0.248 165 I C 1.907 178.040 176.117 0.026 0.000 1.111 165 I CA 1.513 62.664 61.300 -0.247 0.000 1.382 165 I CB -0.143 37.359 38.000 -0.829 0.000 1.060 165 I HN 0.653 nan 8.210 nan 0.000 0.418 166 M N 0.808 120.450 119.600 0.070 0.000 2.608 166 M HA 0.108 4.584 4.480 -0.007 0.000 0.224 166 M C 0.555 177.006 176.300 0.252 0.000 1.204 166 M CA 0.303 55.679 55.300 0.126 0.000 0.984 166 M CB -1.261 31.366 32.600 0.044 0.000 1.691 166 M HN 0.092 nan 8.290 nan 0.000 0.469 167 R N 1.796 122.388 120.500 0.153 0.000 2.784 167 R HA 0.047 4.383 4.340 -0.007 0.000 0.266 167 R C -1.283 174.951 176.300 -0.110 0.000 1.044 167 R CA -0.902 55.216 56.100 0.030 0.000 1.151 167 R CB 0.063 30.355 30.300 -0.013 0.000 1.037 167 R HN 0.035 nan 8.270 nan 0.000 0.478 168 P HA 0.083 nan 4.420 nan 0.000 0.256 168 P C -0.348 176.742 177.300 -0.350 0.000 1.335 168 P CA 0.370 63.022 63.100 -0.746 0.000 0.808 168 P CB 0.535 31.868 31.700 -0.612 0.000 1.305 169 G N -0.228 108.426 108.800 -0.243 0.000 2.616 169 G HA2 0.405 4.361 3.960 -0.007 0.000 0.294 169 G HA3 0.405 4.361 3.960 -0.007 0.000 0.294 169 G C -2.299 172.504 174.900 -0.162 0.000 1.489 169 G CA -0.574 44.410 45.100 -0.193 0.000 0.836 169 G HN 0.113 nan 8.290 nan 0.000 0.527 170 L N 1.171 122.294 121.223 -0.167 0.000 2.276 170 L HA 0.773 5.109 4.340 -0.007 0.000 0.286 170 L C 0.092 176.932 176.870 -0.050 0.000 1.061 170 L CA -0.086 54.686 54.840 -0.113 0.000 0.807 170 L CB 1.389 43.345 42.059 -0.171 0.000 1.177 170 L HN 0.474 nan 8.230 nan 0.000 0.429 171 T N 4.698 119.263 114.554 0.017 0.000 2.797 171 T HA 0.387 4.733 4.350 -0.007 0.000 0.279 171 T C -0.349 174.399 174.700 0.081 0.000 0.991 171 T CA -0.788 61.319 62.100 0.012 0.000 0.979 171 T CB 1.032 69.886 68.868 -0.024 0.000 0.943 171 T HN 0.452 nan 8.240 nan 0.000 0.444 172 K N 1.999 122.433 120.400 0.057 0.000 2.412 172 K HA 0.530 4.846 4.320 -0.007 0.000 0.281 172 K C 0.477 177.101 176.600 0.040 0.000 1.027 172 K CA -0.332 56.014 56.287 0.099 0.000 0.989 172 K CB 0.735 33.266 32.500 0.052 0.000 0.935 172 K HN 0.794 nan 8.250 nan 0.000 0.475 173 G N 1.358 110.204 108.800 0.076 0.000 2.663 173 G HA2 0.306 4.262 3.960 -0.007 0.000 0.299 173 G HA3 0.306 4.262 3.960 -0.007 0.000 0.299 173 G C -0.464 174.438 174.900 0.004 0.000 1.372 173 G CA -0.721 44.302 45.100 -0.129 0.000 0.781 173 G HN 0.555 nan 8.290 nan 0.000 0.491 174 R N -0.922 119.536 120.500 -0.070 0.000 2.476 174 R HA 0.446 4.783 4.340 -0.007 0.000 0.276 174 R C 0.244 176.580 176.300 0.060 0.000 0.941 174 R CA 0.170 56.298 56.100 0.047 0.000 1.088 174 R CB 1.187 31.502 30.300 0.025 0.000 1.216 174 R HN 0.318 nan 8.270 nan 0.000 0.533 175 S N 0.108 115.740 115.700 -0.114 0.000 2.614 175 S HA 0.541 5.007 4.470 -0.007 0.000 0.275 175 S C -1.830 172.619 174.600 -0.252 0.000 1.161 175 S CA -0.526 57.650 58.200 -0.039 0.000 0.969 175 S CB 0.659 63.831 63.200 -0.046 0.000 1.059 175 S HN 0.131 nan 8.310 nan 0.000 0.482 176 Y N 1.798 122.093 120.300 -0.010 0.000 2.492 176 Y HA 0.636 5.181 4.550 -0.007 0.000 0.346 176 Y C 0.211 175.997 175.900 -0.190 0.000 0.997 176 Y CA -0.737 57.252 58.100 -0.185 0.000 1.025 176 Y CB 1.979 40.179 38.460 -0.434 0.000 1.263 176 Y HN 0.599 nan 8.280 nan 0.000 0.454 177 E N 1.229 121.361 120.200 -0.113 0.000 2.433 177 E HA 0.448 4.794 4.350 -0.007 0.000 0.278 177 E C -1.802 174.655 176.600 -0.238 0.000 0.976 177 E CA -1.092 55.226 56.400 -0.137 0.000 0.793 177 E CB 2.231 31.933 29.700 0.003 0.000 1.311 177 E HN 0.304 nan 8.360 nan 0.000 0.460 178 F N 2.008 121.937 119.950 -0.034 0.000 2.421 178 F HA 0.145 4.668 4.527 -0.006 0.000 0.358 178 F C 1.019 176.827 175.800 0.012 0.000 1.115 178 F CA -0.474 57.496 58.000 -0.049 0.000 1.160 178 F CB 0.791 39.736 39.000 -0.091 0.000 1.123 178 F HN 0.271 nan 8.300 nan 0.000 0.508 179 S N 1.639 117.470 115.700 0.218 0.000 2.596 179 S HA 0.037 4.503 4.470 -0.007 0.000 0.260 179 S C 0.976 175.691 174.600 0.192 0.000 1.336 179 S CA -0.730 57.568 58.200 0.163 0.000 0.993 179 S CB 0.747 64.030 63.200 0.138 0.000 0.923 179 S HN 0.598 nan 8.310 nan 0.000 0.567 180 D N 0.616 121.113 120.400 0.162 0.000 2.218 180 D HA -0.080 4.556 4.640 -0.007 0.000 0.204 180 D C 1.165 177.631 176.300 0.276 0.000 0.976 180 D CA 1.070 55.195 54.000 0.208 0.000 0.853 180 D CB -0.342 40.554 40.800 0.160 0.000 0.939 180 D HN 0.562 nan 8.370 nan 0.000 0.481 181 D N -0.074 120.436 120.400 0.183 0.000 2.097 181 D HA -0.074 4.562 4.640 -0.007 0.000 0.195 181 D C 2.121 178.601 176.300 0.301 0.000 0.989 181 D CA 0.754 54.848 54.000 0.157 0.000 0.827 181 D CB -0.281 40.624 40.800 0.174 0.000 0.966 181 D HN -0.038 nan 8.370 nan 0.000 0.456 182 S N -0.071 115.829 115.700 0.333 0.000 2.370 182 S HA -0.148 4.318 4.470 -0.007 0.000 0.226 182 S C 2.004 176.740 174.600 0.227 0.000 1.033 182 S CA 0.909 59.295 58.200 0.309 0.000 1.011 182 S CB -0.168 63.157 63.200 0.208 0.000 0.852 182 S HN 0.274 nan 8.310 nan 0.000 0.457 183 M N -0.071 119.643 119.600 0.190 0.000 2.213 183 M HA -0.126 4.350 4.480 -0.007 0.000 0.263 183 M C 1.888 178.225 176.300 0.061 0.000 1.062 183 M CA 1.396 56.771 55.300 0.125 0.000 1.105 183 M CB -0.360 32.290 32.600 0.083 0.000 1.385 183 M HN 0.337 nan 8.290 nan 0.000 0.417 184 H N -1.678 117.440 119.070 0.080 0.000 2.403 184 H HA -0.055 4.497 4.556 -0.007 0.000 0.298 184 H C 1.588 176.941 175.328 0.042 0.000 1.059 184 H CA 1.556 57.610 56.048 0.009 0.000 1.363 184 H CB -0.192 29.515 29.762 -0.093 0.000 1.410 184 H HN 0.293 nan 8.280 nan 0.000 0.528 185 Y N -0.566 119.852 120.300 0.196 0.000 2.128 185 Y HA -0.315 4.231 4.550 -0.007 0.000 0.284 185 Y C 2.475 178.485 175.900 0.183 0.000 1.154 185 Y CA 1.798 59.995 58.100 0.162 0.000 1.149 185 Y CB -0.745 37.790 38.460 0.126 0.000 0.976 185 Y HN 0.267 nan 8.280 nan 0.000 0.505 186 Y N 0.947 121.377 120.300 0.215 0.000 2.163 186 Y HA -0.210 4.336 4.550 -0.007 0.000 0.288 186 Y C 2.420 178.429 175.900 0.181 0.000 1.136 186 Y CA 1.901 60.087 58.100 0.144 0.000 1.147 186 Y CB -0.624 37.842 38.460 0.011 0.000 0.987 186 Y HN 0.240 nan 8.280 nan 0.000 0.509 187 E N 0.343 120.455 120.200 -0.147 0.000 2.160 187 E HA -0.307 4.039 4.350 -0.007 0.000 0.195 187 E C 2.410 178.921 176.600 -0.148 0.000 0.991 187 E CA 1.381 57.616 56.400 -0.275 0.000 0.810 187 E CB -0.223 29.370 29.700 -0.178 0.000 0.742 187 E HN 0.538 nan 8.360 nan 0.000 0.466 188 R N -0.551 119.948 120.500 -0.001 0.000 2.119 188 R HA -0.108 4.228 4.340 -0.007 0.000 0.222 188 R C 2.265 178.631 176.300 0.111 0.000 1.088 188 R CA 1.001 57.132 56.100 0.051 0.000 0.984 188 R CB -0.372 29.989 30.300 0.101 0.000 0.884 188 R HN 0.208 nan 8.270 nan 0.000 0.447 189 F N 0.794 120.770 119.950 0.043 0.000 2.134 189 F HA -0.195 4.328 4.527 -0.006 0.000 0.299 189 F C 1.636 177.495 175.800 0.097 0.000 1.097 189 F CA 1.130 59.228 58.000 0.164 0.000 1.264 189 F CB -0.255 38.821 39.000 0.126 0.000 1.001 189 F HN 0.045 nan 8.300 nan 0.000 0.479 190 L N 0.898 122.064 121.223 -0.094 0.000 1.970 190 L HA -0.210 4.126 4.340 -0.007 0.000 0.212 190 L C 2.355 179.122 176.870 -0.173 0.000 1.071 190 L CA 1.929 56.647 54.840 -0.204 0.000 0.751 190 L CB -1.023 40.856 42.059 -0.299 0.000 0.889 190 L HN -0.022 nan 8.230 nan 0.000 0.432 191 K N -0.828 119.493 120.400 -0.132 0.000 2.057 191 K HA -0.198 4.118 4.320 -0.007 0.000 0.207 191 K C 2.116 178.635 176.600 -0.134 0.000 1.049 191 K CA 1.479 57.700 56.287 -0.109 0.000 0.931 191 K CB -0.376 32.076 32.500 -0.080 0.000 0.714 191 K HN 0.452 nan 8.250 nan 0.000 0.440 192 Q N -1.083 118.626 119.800 -0.150 0.000 2.020 192 Q HA -0.119 4.217 4.340 -0.007 0.000 0.198 192 Q C 1.470 177.219 176.000 -0.420 0.000 0.974 192 Q CA 1.496 57.136 55.803 -0.271 0.000 0.829 192 Q CB -0.017 28.549 28.738 -0.286 0.000 0.894 192 Q HN 0.407 nan 8.270 nan 0.000 0.433 193 Y N 0.155 120.238 120.300 -0.362 0.000 2.448 193 Y HA 0.166 4.712 4.550 -0.007 0.000 0.289 193 Y C 0.196 175.913 175.900 -0.305 0.000 1.114 193 Y CA 0.359 58.224 58.100 -0.392 0.000 1.235 193 Y CB 0.440 38.485 38.460 -0.691 0.000 1.045 193 Y HN 0.005 nan 8.280 nan 0.000 0.554 194 K N 0.395 120.696 120.400 -0.164 0.000 3.311 194 K HA -0.177 4.139 4.320 -0.007 0.000 0.270 194 K C -2.797 173.766 176.600 -0.062 0.000 0.927 194 K CA 0.184 56.409 56.287 -0.104 0.000 0.706 194 K CB -1.510 30.942 32.500 -0.079 0.000 1.418 194 K HN 0.278 nan 8.250 nan 0.000 0.459 195 P HA -0.100 nan 4.420 nan 0.000 0.267 195 P C 0.221 177.536 177.300 0.025 0.000 1.209 195 P CA 0.176 63.275 63.100 -0.003 0.000 0.763 195 P CB 1.414 33.138 31.700 0.040 0.000 0.816 196 Q N 2.387 122.200 119.800 0.021 0.000 2.172 196 Q HA -0.128 4.209 4.340 -0.007 0.000 0.200 196 Q C 1.902 177.925 176.000 0.038 0.000 0.964 196 Q CA 1.606 57.424 55.803 0.025 0.000 0.855 196 Q CB -0.176 28.569 28.738 0.012 0.000 0.918 196 Q HN 0.700 nan 8.270 nan 0.000 0.444 197 c N 0.191 118.813 118.600 0.036 0.000 2.419 197 c HA -0.030 4.536 4.570 -0.007 0.000 0.283 197 c C 2.017 176.146 174.090 0.065 0.000 1.373 197 c CA 0.191 56.541 56.329 0.035 0.000 1.781 197 c CB -1.301 41.216 42.510 0.012 0.000 1.886 197 c HN 0.627 nan 8.230 nan 0.000 0.520 198 I N -1.954 118.673 120.570 0.095 0.000 3.855 198 I HA 0.329 4.495 4.170 -0.007 0.000 0.327 198 I C 1.296 177.526 176.117 0.188 0.000 1.359 198 I CA 0.058 61.439 61.300 0.136 0.000 1.142 198 I CB -0.258 37.825 38.000 0.138 0.000 1.041 198 I HN 0.129 nan 8.210 nan 0.000 0.403 199 L N 1.348 122.664 121.223 0.154 0.000 2.408 199 L HA 0.157 4.493 4.340 -0.007 0.000 0.215 199 L C 1.248 178.228 176.870 0.183 0.000 1.081 199 L CA 0.423 55.370 54.840 0.179 0.000 0.840 199 L CB -0.448 41.674 42.059 0.105 0.000 1.002 199 L HN 0.501 nan 8.230 nan 0.000 0.468 200 N N 1.248 120.001 118.700 0.087 0.000 2.520 200 N HA -0.028 4.709 4.740 -0.007 0.000 0.273 200 N C -0.235 175.156 175.510 -0.199 0.000 1.155 200 N CA -0.230 52.807 53.050 -0.022 0.000 0.967 200 N CB 0.950 39.421 38.487 -0.025 0.000 1.092 200 N HN 0.035 nan 8.380 nan 0.000 0.457 201 K N 2.878 123.027 120.400 -0.419 0.000 2.349 201 K HA 0.240 4.556 4.320 -0.007 0.000 0.288 201 K C -2.002 174.375 176.600 -0.373 0.000 1.058 201 K CA -1.111 54.669 56.287 -0.845 0.000 0.953 201 K CB 0.262 32.351 32.500 -0.684 0.000 0.997 201 K HN 0.441 nan 8.250 nan 0.000 0.477 202 P HA 0.000 nan 4.420 nan 0.000 0.216 202 P CA 0.000 63.051 63.100 -0.081 0.000 0.800 202 P CB 0.000 31.704 31.700 0.007 0.000 0.726