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 1atl_1_B 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 0.000 176.895 176.870 0.041 0.000 1.165 3 L CA 0.000 54.860 54.840 0.033 0.000 0.813 3 L CB 0.000 42.116 42.059 0.095 0.000 0.961 4 P HA 0.070 nan 4.420 nan 0.000 0.272 4 P C -0.881 176.436 177.300 0.029 0.000 1.230 4 P CA -0.393 62.724 63.100 0.029 0.000 0.788 4 P CB 1.042 32.755 31.700 0.022 0.000 0.949 5 Q N 1.797 121.598 119.800 0.001 0.000 2.297 5 Q HA 0.149 4.489 4.340 0.001 0.000 0.267 5 Q C -0.446 175.455 176.000 -0.165 0.000 1.006 5 Q CA 0.496 56.240 55.803 -0.099 0.000 0.896 5 Q CB 0.231 28.915 28.738 -0.090 0.000 1.186 5 Q HN 0.224 nan 8.270 nan 0.000 0.392 6 R N 3.291 123.631 120.500 -0.267 0.000 2.854 6 R HA 0.489 4.830 4.340 0.001 0.000 0.271 6 R C -1.195 174.839 176.300 -0.443 0.000 0.996 6 R CA -0.715 55.277 56.100 -0.180 0.000 0.961 6 R CB 1.393 31.728 30.300 0.059 0.000 1.182 6 R HN 0.669 nan 8.270 nan 0.000 0.479 7 Y N 0.801 121.156 120.300 0.092 0.000 2.406 7 Y HA 0.515 5.066 4.550 0.001 0.000 0.340 7 Y C 0.198 176.127 175.900 0.048 0.000 0.975 7 Y CA -0.638 57.514 58.100 0.086 0.000 1.056 7 Y CB 1.896 40.419 38.460 0.104 0.000 1.210 7 Y HN 0.303 nan 8.280 nan 0.000 0.448 8 I N 3.231 123.880 120.570 0.131 0.000 2.378 8 I HA 0.302 4.472 4.170 0.001 0.000 0.291 8 I C -0.506 175.659 176.117 0.080 0.000 0.992 8 I CA -0.685 60.655 61.300 0.066 0.000 1.154 8 I CB 1.503 39.478 38.000 -0.042 0.000 1.315 8 I HN 0.586 nan 8.210 nan 0.000 0.448 9 E N 6.512 126.772 120.200 0.099 0.000 1.993 9 E HA 0.280 4.631 4.350 0.001 0.000 0.271 9 E C -0.885 175.786 176.600 0.118 0.000 1.008 9 E CA -0.607 55.856 56.400 0.104 0.000 0.814 9 E CB 1.455 31.221 29.700 0.111 0.000 1.098 9 E HN 0.310 nan 8.360 nan 0.000 0.407 10 L N 3.644 124.915 121.223 0.080 0.000 2.307 10 L HA 0.358 4.698 4.340 0.001 0.000 0.282 10 L C -1.003 175.900 176.870 0.056 0.000 1.051 10 L CA -0.600 54.288 54.840 0.079 0.000 0.804 10 L CB 1.388 43.464 42.059 0.029 0.000 1.197 10 L HN 0.171 nan 8.230 nan 0.000 0.431 11 V N 5.681 125.628 119.914 0.055 0.000 2.487 11 V HA 0.483 4.604 4.120 0.001 0.000 0.298 11 V C -0.499 175.602 176.094 0.011 0.000 1.028 11 V CA -0.650 61.633 62.300 -0.028 0.000 0.860 11 V CB 1.937 33.630 31.823 -0.216 0.000 0.991 11 V HN 0.554 nan 8.190 nan 0.000 0.427 12 V N 5.721 125.619 119.914 -0.026 0.000 2.435 12 V HA 0.511 4.632 4.120 0.001 0.000 0.290 12 V C -0.249 175.790 176.094 -0.092 0.000 1.030 12 V CA -0.547 61.723 62.300 -0.050 0.000 0.881 12 V CB 1.998 33.771 31.823 -0.085 0.000 0.983 12 V HN 0.596 nan 8.190 nan 0.000 0.445 13 V N 4.117 123.939 119.914 -0.152 0.000 2.409 13 V HA 0.732 4.853 4.120 0.001 0.000 0.291 13 V C 0.319 176.118 176.094 -0.493 0.000 1.020 13 V CA -0.566 61.534 62.300 -0.334 0.000 0.848 13 V CB 1.586 33.203 31.823 -0.344 0.000 0.990 13 V HN 0.970 nan 8.190 nan 0.000 0.430 14 A N 3.996 126.544 122.820 -0.453 0.000 2.276 14 A HA 0.703 5.024 4.320 0.001 0.000 0.316 14 A C -0.016 177.320 177.584 -0.414 0.000 1.229 14 A CA -0.649 51.186 52.037 -0.337 0.000 0.851 14 A CB 0.515 19.421 19.000 -0.157 0.000 1.165 14 A HN 0.907 nan 8.150 nan 0.000 0.513 15 D N 0.657 120.875 120.400 -0.302 0.000 2.398 15 D HA -0.046 4.594 4.640 0.001 0.000 0.247 15 D C 0.984 177.393 176.300 0.182 0.000 1.227 15 D CA -0.087 53.880 54.000 -0.056 0.000 0.980 15 D CB 0.106 40.923 40.800 0.028 0.000 1.106 15 D HN 0.633 nan 8.370 nan 0.000 0.493 16 H N -0.264 118.948 119.070 0.238 0.000 2.421 16 H HA -0.042 4.515 4.556 0.001 0.000 0.298 16 H C 1.841 177.304 175.328 0.226 0.000 1.087 16 H CA 1.135 57.323 56.048 0.234 0.000 1.330 16 H CB 0.402 30.274 29.762 0.183 0.000 1.388 16 H HN 0.366 nan 8.280 nan 0.000 0.526 17 R N -0.271 120.315 120.500 0.144 0.000 2.096 17 R HA -0.088 4.252 4.340 0.001 0.000 0.235 17 R C 2.514 178.825 176.300 0.018 0.000 1.127 17 R CA 1.124 57.255 56.100 0.052 0.000 0.968 17 R CB 0.036 30.367 30.300 0.053 0.000 0.861 17 R HN 0.118 nan 8.270 nan 0.000 0.440 18 V N 0.576 120.529 119.914 0.065 0.000 2.358 18 V HA -0.241 3.880 4.120 0.001 0.000 0.246 18 V C 1.889 178.091 176.094 0.180 0.000 1.047 18 V CA 1.640 64.013 62.300 0.122 0.000 1.035 18 V CB -0.551 31.340 31.823 0.114 0.000 0.658 18 V HN 0.238 nan 8.190 nan 0.000 0.452 19 F N 0.600 120.534 119.950 -0.027 0.000 2.091 19 F HA -0.277 4.250 4.527 0.001 0.000 0.299 19 F C 2.307 178.057 175.800 -0.085 0.000 1.103 19 F CA 2.078 60.045 58.000 -0.055 0.000 1.228 19 F CB -0.322 38.591 39.000 -0.145 0.000 0.984 19 F HN 0.070 nan 8.300 nan 0.000 0.477 20 M N 0.009 119.465 119.600 -0.240 0.000 2.067 20 M HA -0.230 4.251 4.480 0.001 0.000 0.260 20 M C 2.354 178.497 176.300 -0.263 0.000 1.069 20 M CA 2.021 57.137 55.300 -0.306 0.000 1.117 20 M CB -0.734 31.757 32.600 -0.181 0.000 1.334 20 M HN 0.082 nan 8.290 nan 0.000 0.407 21 K N 0.196 120.456 120.400 -0.233 0.000 2.160 21 K HA -0.194 4.127 4.320 0.001 0.000 0.206 21 K C 0.463 176.714 176.600 -0.581 0.000 1.047 21 K CA 1.500 57.555 56.287 -0.387 0.000 0.930 21 K CB -0.010 32.224 32.500 -0.443 0.000 0.720 21 K HN 0.327 nan 8.250 nan 0.000 0.450 22 Y N 1.179 121.385 120.300 -0.157 0.000 2.746 22 Y HA 0.182 4.732 4.550 0.001 0.000 0.312 22 Y C -0.197 175.588 175.900 -0.191 0.000 1.117 22 Y CA -0.568 57.446 58.100 -0.143 0.000 1.324 22 Y CB 0.039 38.437 38.460 -0.103 0.000 1.173 22 Y HN 0.129 nan 8.280 nan 0.000 0.529 23 N N -0.749 117.845 118.700 -0.177 0.000 2.735 23 N HA -0.252 4.489 4.740 0.001 0.000 0.248 23 N C 0.382 175.721 175.510 -0.285 0.000 1.083 23 N CA 1.238 54.172 53.050 -0.194 0.000 0.703 23 N CB -1.817 36.608 38.487 -0.103 0.000 1.005 23 N HN 0.316 nan 8.380 nan 0.000 0.550 24 S N -2.441 112.912 115.700 -0.578 0.000 3.358 24 S HA -0.260 4.210 4.470 0.001 0.000 0.309 24 S C -0.055 174.354 174.600 -0.318 0.000 1.247 24 S CA 1.279 58.894 58.200 -0.976 0.000 0.961 24 S CB -0.865 61.913 63.200 -0.704 0.000 1.074 24 S HN 0.724 nan 8.310 nan 0.000 0.625 25 D N 0.661 120.977 120.400 -0.141 0.000 2.411 25 D HA 0.476 5.117 4.640 0.001 0.000 0.225 25 D C 1.201 177.530 176.300 0.048 0.000 1.156 25 D CA -0.309 53.687 54.000 -0.006 0.000 0.874 25 D CB 0.164 40.966 40.800 0.003 0.000 1.034 25 D HN 0.248 nan 8.370 nan 0.000 0.502 26 L N 3.091 124.380 121.223 0.110 0.000 2.042 26 L HA -0.179 4.161 4.340 0.001 0.000 0.210 26 L C 2.064 178.963 176.870 0.048 0.000 1.076 26 L CA 0.940 55.850 54.840 0.117 0.000 0.749 26 L CB -0.511 41.632 42.059 0.139 0.000 0.893 26 L HN 0.429 nan 8.230 nan 0.000 0.432 27 N N -0.328 118.395 118.700 0.039 0.000 2.166 27 N HA -0.171 4.570 4.740 0.001 0.000 0.186 27 N C 1.673 177.179 175.510 -0.005 0.000 1.019 27 N CA 1.889 54.954 53.050 0.025 0.000 0.856 27 N CB -0.028 38.475 38.487 0.026 0.000 0.993 27 N HN 0.145 nan 8.380 nan 0.000 0.426 28 T N 0.427 114.965 114.554 -0.025 0.000 2.746 28 T HA -0.042 4.308 4.350 0.001 0.000 0.267 28 T C 1.852 176.433 174.700 -0.197 0.000 1.039 28 T CA 1.220 63.273 62.100 -0.078 0.000 1.142 28 T CB -0.214 68.630 68.868 -0.041 0.000 0.866 28 T HN 0.243 nan 8.240 nan 0.000 0.444 29 I N 0.652 121.101 120.570 -0.202 0.000 2.202 29 I HA -0.150 4.020 4.170 0.001 0.000 0.242 29 I C 2.779 178.790 176.117 -0.176 0.000 1.091 29 I CA 1.265 62.403 61.300 -0.272 0.000 1.368 29 I CB -0.366 37.551 38.000 -0.139 0.000 1.058 29 I HN 0.128 nan 8.210 nan 0.000 0.410 30 R N 0.266 120.714 120.500 -0.087 0.000 2.081 30 R HA -0.127 4.214 4.340 0.001 0.000 0.235 30 R C 2.339 178.637 176.300 -0.004 0.000 1.131 30 R CA 1.973 58.033 56.100 -0.066 0.000 0.960 30 R CB -0.739 29.586 30.300 0.042 0.000 0.856 30 R HN 0.346 nan 8.270 nan 0.000 0.436 31 T N 0.730 115.303 114.554 0.031 0.000 2.708 31 T HA -0.118 4.233 4.350 0.001 0.000 0.266 31 T C 1.823 176.529 174.700 0.009 0.000 1.037 31 T CA 1.077 63.214 62.100 0.061 0.000 1.146 31 T CB -0.126 68.752 68.868 0.017 0.000 0.865 31 T HN 0.257 nan 8.240 nan 0.000 0.435 32 R N 0.359 120.807 120.500 -0.085 0.000 2.080 32 R HA -0.074 4.266 4.340 0.001 0.000 0.236 32 R C 2.539 178.801 176.300 -0.064 0.000 1.137 32 R CA 1.250 57.292 56.100 -0.096 0.000 0.943 32 R CB -0.935 29.231 30.300 -0.224 0.000 0.846 32 R HN 0.270 nan 8.270 nan 0.000 0.431 33 V N 0.530 120.370 119.914 -0.124 0.000 2.343 33 V HA -0.257 3.864 4.120 0.001 0.000 0.247 33 V C 2.268 178.289 176.094 -0.122 0.000 1.051 33 V CA 1.718 63.932 62.300 -0.143 0.000 1.036 33 V CB -0.734 30.959 31.823 -0.217 0.000 0.654 33 V HN 0.368 nan 8.190 nan 0.000 0.451 34 H N 0.155 119.206 119.070 -0.032 0.000 2.321 34 H HA -0.126 4.430 4.556 0.001 0.000 0.300 34 H C 2.460 177.768 175.328 -0.034 0.000 1.087 34 H CA 1.827 57.858 56.048 -0.029 0.000 1.319 34 H CB -0.042 29.700 29.762 -0.033 0.000 1.379 34 H HN 0.546 nan 8.280 nan 0.000 0.501 35 E N 0.284 120.541 120.200 0.095 0.000 2.072 35 E HA -0.110 4.241 4.350 0.001 0.000 0.191 35 E C 2.451 179.117 176.600 0.109 0.000 0.985 35 E CA 0.543 56.965 56.400 0.038 0.000 0.801 35 E CB -0.019 29.728 29.700 0.078 0.000 0.750 35 E HN 0.394 nan 8.360 nan 0.000 0.452 36 I N 0.744 121.414 120.570 0.166 0.000 2.208 36 I HA -0.278 3.892 4.170 0.001 0.000 0.245 36 I C 2.393 178.614 176.117 0.175 0.000 1.097 36 I CA 0.888 62.326 61.300 0.230 0.000 1.363 36 I CB -0.252 37.807 38.000 0.098 0.000 1.051 36 I HN -0.014 nan 8.210 nan 0.000 0.413 37 V N 0.980 120.938 119.914 0.074 0.000 2.407 37 V HA -0.289 3.832 4.120 0.001 0.000 0.248 37 V C 1.951 178.048 176.094 0.006 0.000 1.055 37 V CA 2.191 64.515 62.300 0.040 0.000 1.049 37 V CB -1.031 30.799 31.823 0.012 0.000 0.662 37 V HN 0.484 nan 8.190 nan 0.000 0.455 38 N N -0.367 118.302 118.700 -0.051 0.000 2.120 38 N HA -0.170 4.571 4.740 0.001 0.000 0.188 38 N C 1.788 177.151 175.510 -0.245 0.000 1.024 38 N CA 1.396 54.344 53.050 -0.169 0.000 0.852 38 N CB -0.233 38.078 38.487 -0.293 0.000 1.003 38 N HN 0.367 nan 8.380 nan 0.000 0.424 39 F N 1.429 121.304 119.950 -0.124 0.000 2.102 39 F HA -0.083 4.444 4.527 0.000 0.000 0.298 39 F C 2.126 177.699 175.800 -0.378 0.000 1.105 39 F CA 0.824 58.642 58.000 -0.303 0.000 1.239 39 F CB -0.522 38.383 39.000 -0.158 0.000 0.991 39 F HN 0.011 nan 8.300 nan 0.000 0.474 40 I N -0.045 120.624 120.570 0.165 0.000 2.151 40 I HA -0.380 3.790 4.170 0.001 0.000 0.243 40 I C 2.241 178.526 176.117 0.279 0.000 1.080 40 I CA 1.450 62.947 61.300 0.329 0.000 1.339 40 I CB -0.584 37.573 38.000 0.262 0.000 1.039 40 I HN 0.171 nan 8.210 nan 0.000 0.409 41 N N 1.105 119.861 118.700 0.093 0.000 2.166 41 N HA -0.131 4.610 4.740 0.001 0.000 0.186 41 N C 1.886 177.440 175.510 0.073 0.000 1.019 41 N CA 1.642 54.739 53.050 0.080 0.000 0.856 41 N CB -0.557 37.932 38.487 0.003 0.000 0.993 41 N HN 0.469 nan 8.380 nan 0.000 0.426 42 G N 0.130 108.877 108.800 -0.089 0.000 2.418 42 G HA2 -0.200 3.760 3.960 0.001 0.000 0.217 42 G HA3 -0.200 3.760 3.960 0.001 0.000 0.217 42 G C 1.188 176.051 174.900 -0.062 0.000 1.158 42 G CA 0.400 45.410 45.100 -0.150 0.000 0.771 42 G HN 0.198 nan 8.290 nan 0.000 0.545 43 F N -0.524 119.510 119.950 0.141 0.000 2.206 43 F HA 0.160 4.687 4.527 0.000 0.000 0.298 43 F C 2.208 178.092 175.800 0.141 0.000 1.090 43 F CA 0.101 58.136 58.000 0.057 0.000 1.323 43 F CB -0.805 38.126 39.000 -0.114 0.000 1.028 43 F HN 0.097 nan 8.300 nan 0.000 0.492 44 Y N -0.210 120.326 120.300 0.394 0.000 2.583 44 Y HA 0.015 4.566 4.550 0.001 0.000 0.293 44 Y C 2.407 178.382 175.900 0.125 0.000 1.157 44 Y CA 0.371 58.620 58.100 0.248 0.000 1.315 44 Y CB -0.498 38.031 38.460 0.115 0.000 1.021 44 Y HN -0.061 nan 8.280 nan 0.000 0.536 45 R N 0.310 120.952 120.500 0.237 0.000 2.113 45 R HA -0.222 4.118 4.340 0.001 0.000 0.244 45 R C 2.244 178.621 176.300 0.127 0.000 1.142 45 R CA 2.015 58.208 56.100 0.154 0.000 0.953 45 R CB -0.350 30.020 30.300 0.116 0.000 0.860 45 R HN 0.404 nan 8.270 nan 0.000 0.438 46 S N -0.394 115.388 115.700 0.137 0.000 2.555 46 S HA -0.035 4.435 4.470 0.001 0.000 0.230 46 S C 1.602 176.256 174.600 0.089 0.000 0.978 46 S CA 0.574 58.840 58.200 0.110 0.000 0.934 46 S CB 0.051 63.324 63.200 0.122 0.000 0.766 46 S HN 0.347 nan 8.310 nan 0.000 0.533 47 L N 0.541 121.813 121.223 0.082 0.000 2.728 47 L HA 0.326 4.667 4.340 0.001 0.000 0.238 47 L C 0.021 176.945 176.870 0.090 0.000 1.143 47 L CA -0.260 54.611 54.840 0.050 0.000 0.937 47 L CB -0.438 41.549 42.059 -0.119 0.000 1.225 47 L HN 0.152 nan 8.230 nan 0.000 0.507 48 N N 1.002 119.749 118.700 0.078 0.000 2.735 48 N HA -0.182 4.558 4.740 0.001 0.000 0.248 48 N C -0.679 174.825 175.510 -0.011 0.000 1.083 48 N CA 0.889 53.964 53.050 0.042 0.000 0.703 48 N CB -1.193 37.323 38.487 0.048 0.000 1.005 48 N HN 0.288 nan 8.380 nan 0.000 0.550 49 I N 0.071 120.643 120.570 0.004 0.000 2.465 49 I HA 0.219 4.390 4.170 0.001 0.000 0.291 49 I C 0.140 176.235 176.117 -0.036 0.000 1.014 49 I CA -0.878 60.373 61.300 -0.081 0.000 1.093 49 I CB 1.681 39.584 38.000 -0.163 0.000 1.267 49 I HN 0.097 nan 8.210 nan 0.000 0.431 50 H N 5.533 124.500 119.070 -0.172 0.000 2.481 50 H HA 0.580 5.137 4.556 0.001 0.000 0.333 50 H C -1.405 173.931 175.328 0.014 0.000 1.066 50 H CA -0.454 55.573 56.048 -0.036 0.000 1.209 50 H CB 1.530 31.319 29.762 0.045 0.000 1.445 50 H HN 0.246 nan 8.280 nan 0.000 0.488 51 V N 4.706 124.283 119.914 -0.562 0.000 2.394 51 V HA 0.351 4.471 4.120 0.001 0.000 0.282 51 V C -0.104 175.762 176.094 -0.381 0.000 1.031 51 V CA -0.496 61.597 62.300 -0.345 0.000 0.881 51 V CB 1.361 33.040 31.823 -0.240 0.000 0.982 51 V HN 0.851 nan 8.190 nan 0.000 0.451 52 S N 4.440 120.079 115.700 -0.102 0.000 2.454 52 S HA 0.535 5.006 4.470 0.001 0.000 0.306 52 S C -0.500 174.116 174.600 0.026 0.000 1.100 52 S CA -0.456 57.754 58.200 0.017 0.000 1.087 52 S CB 1.459 64.736 63.200 0.129 0.000 1.019 52 S HN 0.601 nan 8.310 nan 0.000 0.480 53 L N 4.535 125.780 121.223 0.038 0.000 2.385 53 L HA 0.284 4.625 4.340 0.001 0.000 0.285 53 L C 1.259 178.154 176.870 0.042 0.000 1.125 53 L CA 0.687 55.541 54.840 0.024 0.000 0.890 53 L CB -0.419 41.642 42.059 0.004 0.000 1.251 53 L HN 0.718 nan 8.230 nan 0.000 0.445 54 T N 2.341 116.920 114.554 0.040 0.000 2.708 54 T HA -0.065 4.285 4.350 0.001 0.000 0.266 54 T C 0.217 174.932 174.700 0.026 0.000 1.037 54 T CA 1.531 63.658 62.100 0.045 0.000 1.146 54 T CB -0.117 68.790 68.868 0.064 0.000 0.865 54 T HN 0.702 nan 8.240 nan 0.000 0.435 55 D N -1.444 118.956 120.400 -0.000 0.000 2.683 55 D HA 0.436 5.076 4.640 0.001 0.000 0.246 55 D C -2.277 174.000 176.300 -0.037 0.000 1.238 55 D CA -0.701 53.293 54.000 -0.010 0.000 0.759 55 D CB 1.190 41.984 40.800 -0.010 0.000 1.349 55 D HN -0.016 nan 8.370 nan 0.000 0.426 56 L N 1.867 123.066 121.223 -0.040 0.000 2.343 56 L HA 0.601 4.941 4.340 0.001 0.000 0.278 56 L C -1.070 175.780 176.870 -0.033 0.000 0.996 56 L CA -0.290 54.511 54.840 -0.066 0.000 0.831 56 L CB 1.468 43.461 42.059 -0.110 0.000 1.232 56 L HN 0.456 nan 8.230 nan 0.000 0.413 57 E N 5.075 125.253 120.200 -0.036 0.000 2.151 57 E HA 0.518 4.869 4.350 0.001 0.000 0.275 57 E C -1.237 175.311 176.600 -0.087 0.000 0.936 57 E CA -0.515 55.889 56.400 0.006 0.000 0.777 57 E CB 1.159 30.924 29.700 0.108 0.000 1.108 57 E HN 0.678 nan 8.360 nan 0.000 0.401 58 I N 3.988 124.547 120.570 -0.019 0.000 2.362 58 I HA 0.196 4.366 4.170 0.001 0.000 0.289 58 I C -0.478 175.684 176.117 0.076 0.000 0.994 58 I CA -0.843 60.432 61.300 -0.042 0.000 1.158 58 I CB 0.900 38.903 38.000 0.005 0.000 1.315 58 I HN 0.506 nan 8.210 nan 0.000 0.451 59 W N 5.866 127.133 121.300 -0.056 0.000 1.564 59 W HA 0.121 4.781 4.660 0.001 0.000 0.480 59 W C 1.648 178.103 176.519 -0.108 0.000 0.699 59 W CA -0.791 56.513 57.345 -0.069 0.000 1.985 59 W CB -0.764 28.664 29.460 -0.052 0.000 1.738 59 W HN 0.652 nan 8.180 nan 0.000 0.218 60 S N -0.468 115.135 115.700 -0.162 0.000 2.402 60 S HA -0.239 4.231 4.470 0.001 0.000 0.229 60 S C 1.682 176.114 174.600 -0.281 0.000 1.021 60 S CA 1.491 59.212 58.200 -0.799 0.000 0.974 60 S CB 0.004 62.653 63.200 -0.917 0.000 0.800 60 S HN 0.404 nan 8.310 nan 0.000 0.484 61 N N 2.504 121.131 118.700 -0.121 0.000 2.176 61 N HA 0.025 4.766 4.740 0.001 0.000 0.187 61 N C 0.151 175.466 175.510 -0.324 0.000 1.043 61 N CA 1.295 54.267 53.050 -0.130 0.000 0.851 61 N CB 0.170 38.595 38.487 -0.103 0.000 1.018 61 N HN 0.825 nan 8.380 nan 0.000 0.436 62 E N -1.511 118.515 120.200 -0.291 0.000 2.407 62 E HA 0.273 4.623 4.350 0.001 0.000 0.279 62 E C -1.674 174.748 176.600 -0.297 0.000 1.012 62 E CA -0.922 55.246 56.400 -0.386 0.000 0.800 62 E CB 0.562 30.079 29.700 -0.304 0.000 1.276 62 E HN -0.101 nan 8.360 nan 0.000 0.452 63 D N 1.421 121.678 120.400 -0.239 0.000 2.414 63 D HA 0.014 4.655 4.640 0.001 0.000 0.242 63 D C 0.509 176.316 176.300 -0.822 0.000 1.129 63 D CA 0.099 53.886 54.000 -0.356 0.000 0.885 63 D CB 0.987 41.742 40.800 -0.075 0.000 1.198 63 D HN 0.361 nan 8.370 nan 0.000 0.437 64 Q N 1.068 119.806 119.800 -1.769 0.000 2.392 64 Q HA 0.179 4.520 4.340 0.001 0.000 0.203 64 Q C 0.720 176.216 176.000 -0.840 0.000 0.917 64 Q CA 0.231 55.255 55.803 -1.298 0.000 0.939 64 Q CB 0.292 28.090 28.738 -1.567 0.000 1.063 64 Q HN 0.610 nan 8.270 nan 0.000 0.516 65 I N -3.693 116.459 120.570 -0.695 0.000 3.191 65 I HA 0.502 4.672 4.170 0.001 0.000 0.313 65 I C -0.689 175.359 176.117 -0.115 0.000 1.193 65 I CA -1.450 59.701 61.300 -0.248 0.000 0.968 65 I CB 1.949 39.917 38.000 -0.054 0.000 1.262 65 I HN -0.348 nan 8.210 nan 0.000 0.456 66 N N 3.606 122.290 118.700 -0.026 0.000 2.439 66 N HA 0.308 5.049 4.740 0.001 0.000 0.243 66 N C -0.812 174.721 175.510 0.039 0.000 1.088 66 N CA -0.424 52.626 53.050 -0.001 0.000 0.940 66 N CB 0.358 38.847 38.487 0.004 0.000 1.180 66 N HN 0.534 nan 8.380 nan 0.000 0.505 67 I N 3.040 123.641 120.570 0.051 0.000 2.452 67 I HA 0.088 4.259 4.170 0.001 0.000 0.287 67 I C 0.373 176.515 176.117 0.042 0.000 1.079 67 I CA 0.128 61.466 61.300 0.063 0.000 1.387 67 I CB 0.163 38.211 38.000 0.081 0.000 1.404 67 I HN 0.488 nan 8.210 nan 0.000 0.522 68 Q N 3.181 123.004 119.800 0.038 0.000 2.377 68 Q HA 0.300 4.640 4.340 0.001 0.000 0.271 68 Q C 0.968 176.981 176.000 0.022 0.000 1.077 68 Q CA -0.643 55.177 55.803 0.028 0.000 0.820 68 Q CB 2.176 30.931 28.738 0.029 0.000 1.347 68 Q HN 0.701 nan 8.270 nan 0.000 0.444 69 S N 0.069 115.779 115.700 0.016 0.000 2.419 69 S HA -0.075 4.395 4.470 0.001 0.000 0.233 69 S C 1.035 175.641 174.600 0.010 0.000 1.016 69 S CA 0.496 58.702 58.200 0.010 0.000 0.974 69 S CB -0.157 63.047 63.200 0.007 0.000 0.786 69 S HN 0.647 nan 8.310 nan 0.000 0.492 70 A N 2.659 125.488 122.820 0.015 0.000 2.545 70 A HA 0.509 4.829 4.320 0.001 0.000 0.297 70 A C 1.576 179.173 177.584 0.021 0.000 1.340 70 A CA 0.113 52.160 52.037 0.016 0.000 1.016 70 A CB -0.381 18.630 19.000 0.018 0.000 1.122 70 A HN 0.545 nan 8.150 nan 0.000 0.537 71 S N 2.481 118.191 115.700 0.017 0.000 2.380 71 S HA -0.227 4.243 4.470 0.001 0.000 0.229 71 S C 1.880 176.501 174.600 0.035 0.000 1.043 71 S CA 2.099 60.312 58.200 0.021 0.000 1.038 71 S CB -0.555 62.653 63.200 0.014 0.000 0.872 71 S HN 0.646 nan 8.310 nan 0.000 0.456 72 S N 1.974 117.694 115.700 0.033 0.000 2.383 72 S HA -0.072 4.398 4.470 0.001 0.000 0.227 72 S C 1.565 176.197 174.600 0.053 0.000 1.026 72 S CA 1.222 59.447 58.200 0.041 0.000 0.981 72 S CB -0.538 62.679 63.200 0.029 0.000 0.818 72 S HN 0.552 nan 8.310 nan 0.000 0.472 73 D N 1.195 121.624 120.400 0.048 0.000 2.117 73 D HA -0.040 4.601 4.640 0.001 0.000 0.198 73 D C 2.051 178.398 176.300 0.077 0.000 0.982 73 D CA 1.174 55.207 54.000 0.056 0.000 0.828 73 D CB -0.742 40.084 40.800 0.043 0.000 0.967 73 D HN 0.282 nan 8.370 nan 0.000 0.464 74 T N 1.833 116.431 114.554 0.074 0.000 2.788 74 T HA -0.092 4.258 4.350 0.001 0.000 0.268 74 T C 1.832 176.621 174.700 0.148 0.000 1.044 74 T CA 0.252 62.409 62.100 0.094 0.000 1.139 74 T CB -0.165 68.736 68.868 0.055 0.000 0.867 74 T HN 0.075 nan 8.240 nan 0.000 0.454 75 L N 1.772 123.074 121.223 0.131 0.000 2.046 75 L HA -0.104 4.236 4.340 0.001 0.000 0.208 75 L C 1.930 178.925 176.870 0.209 0.000 1.077 75 L CA 1.872 56.821 54.840 0.181 0.000 0.747 75 L CB -1.020 41.113 42.059 0.122 0.000 0.896 75 L HN 0.223 nan 8.230 nan 0.000 0.432 76 N N 0.492 119.280 118.700 0.147 0.000 2.142 76 N HA -0.106 4.634 4.740 0.001 0.000 0.186 76 N C 1.861 177.463 175.510 0.154 0.000 1.023 76 N CA 1.520 54.647 53.050 0.128 0.000 0.852 76 N CB -0.230 38.310 38.487 0.089 0.000 0.998 76 N HN 0.403 nan 8.380 nan 0.000 0.424 77 A N 0.564 123.486 122.820 0.170 0.000 1.902 77 A HA -0.123 4.198 4.320 0.001 0.000 0.217 77 A C 2.074 179.834 177.584 0.293 0.000 1.181 77 A CA 0.898 53.048 52.037 0.189 0.000 0.623 77 A CB -0.857 18.236 19.000 0.155 0.000 0.818 77 A HN 0.258 nan 8.150 nan 0.000 0.443 78 F N 0.967 121.022 119.950 0.175 0.000 2.146 78 F HA -0.000 4.527 4.527 0.001 0.000 0.298 78 F C 2.514 178.499 175.800 0.309 0.000 1.096 78 F CA 0.738 58.891 58.000 0.256 0.000 1.275 78 F CB -0.628 38.482 39.000 0.184 0.000 1.008 78 F HN 0.254 nan 8.300 nan 0.000 0.480 79 A N 0.464 123.367 122.820 0.138 0.000 1.865 79 A HA -0.212 4.109 4.320 0.001 0.000 0.217 79 A C 2.207 179.803 177.584 0.021 0.000 1.191 79 A CA 1.930 53.983 52.037 0.026 0.000 0.623 79 A CB -0.927 18.122 19.000 0.083 0.000 0.826 79 A HN 0.493 nan 8.150 nan 0.000 0.444 80 E N -1.545 118.707 120.200 0.086 0.000 2.038 80 E HA -0.272 4.078 4.350 0.001 0.000 0.195 80 E C 1.872 178.528 176.600 0.094 0.000 1.000 80 E CA 1.611 58.060 56.400 0.081 0.000 0.803 80 E CB -0.419 29.345 29.700 0.106 0.000 0.750 80 E HN 0.888 nan 8.360 nan 0.000 0.448 81 W N 2.451 123.732 121.300 -0.032 0.000 2.358 81 W HA -0.177 4.483 4.660 0.001 0.000 0.303 81 W C 2.439 178.915 176.519 -0.072 0.000 1.208 81 W CA 1.652 58.985 57.345 -0.021 0.000 1.274 81 W CB -0.067 29.431 29.460 0.062 0.000 1.138 81 W HN -0.102 nan 8.180 nan 0.000 0.515 82 R N 0.966 121.412 120.500 -0.090 0.000 2.073 82 R HA -0.213 4.128 4.340 0.001 0.000 0.234 82 R C 2.113 178.267 176.300 -0.242 0.000 1.134 82 R CA 2.184 58.110 56.100 -0.291 0.000 0.952 82 R CB -0.943 29.173 30.300 -0.307 0.000 0.850 82 R HN 0.410 nan 8.270 nan 0.000 0.433 83 E N -0.380 119.729 120.200 -0.152 0.000 2.028 83 E HA -0.152 4.199 4.350 0.001 0.000 0.191 83 E C 1.659 178.175 176.600 -0.140 0.000 0.988 83 E CA 1.985 58.316 56.400 -0.116 0.000 0.799 83 E CB -0.044 29.619 29.700 -0.063 0.000 0.755 83 E HN 0.515 nan 8.360 nan 0.000 0.447 84 T N -1.834 112.630 114.554 -0.150 0.000 2.985 84 T HA -0.072 4.279 4.350 0.001 0.000 0.266 84 T C 1.521 176.087 174.700 -0.224 0.000 1.076 84 T CA 1.182 63.196 62.100 -0.144 0.000 1.135 84 T CB 0.268 69.087 68.868 -0.082 0.000 0.890 84 T HN 0.092 nan 8.240 nan 0.000 0.480 85 D N 0.050 120.196 120.400 -0.424 0.000 3.206 85 D HA 0.111 4.751 4.640 0.001 0.000 0.267 85 D C 1.907 177.892 176.300 -0.525 0.000 1.506 85 D CA 0.088 53.768 54.000 -0.533 0.000 1.173 85 D CB 0.028 40.279 40.800 -0.915 0.000 1.141 85 D HN 0.218 nan 8.370 nan 0.000 0.350 86 L N 1.582 122.298 121.223 -0.844 0.000 1.989 86 L HA -0.116 4.225 4.340 0.001 0.000 0.211 86 L C 2.445 179.235 176.870 -0.133 0.000 1.071 86 L CA 1.483 56.016 54.840 -0.513 0.000 0.749 86 L CB -0.947 40.748 42.059 -0.606 0.000 0.890 86 L HN 0.171 nan 8.230 nan 0.000 0.431 87 L N -0.157 121.035 121.223 -0.052 0.000 2.127 87 L HA -0.240 4.100 4.340 0.001 0.000 0.211 87 L C 2.261 179.114 176.870 -0.028 0.000 1.089 87 L CA 1.777 56.639 54.840 0.035 0.000 0.757 87 L CB -1.108 40.903 42.059 -0.080 0.000 0.899 87 L HN 0.498 nan 8.230 nan 0.000 0.434 88 N N -0.731 117.917 118.700 -0.087 0.000 2.270 88 N HA -0.144 4.597 4.740 0.001 0.000 0.181 88 N C 1.860 177.339 175.510 -0.051 0.000 1.016 88 N CA 0.852 53.858 53.050 -0.073 0.000 0.870 88 N CB 0.157 38.586 38.487 -0.097 0.000 0.979 88 N HN 0.434 nan 8.380 nan 0.000 0.431 89 R N 0.411 120.876 120.500 -0.059 0.000 2.112 89 R HA 0.057 4.397 4.340 0.001 0.000 0.216 89 R C 0.187 176.487 176.300 0.001 0.000 1.080 89 R CA 0.781 56.862 56.100 -0.032 0.000 0.996 89 R CB 0.265 30.540 30.300 -0.041 0.000 0.902 89 R HN 0.209 nan 8.270 nan 0.000 0.449 90 K N -0.286 120.132 120.400 0.030 0.000 2.525 90 K HA 0.278 4.599 4.320 0.001 0.000 0.254 90 K C -1.177 175.534 176.600 0.185 0.000 0.934 90 K CA -0.560 55.771 56.287 0.072 0.000 0.802 90 K CB 2.171 34.694 32.500 0.040 0.000 1.295 90 K HN -0.264 nan 8.250 nan 0.000 0.433 91 S N 2.872 118.646 115.700 0.123 0.000 2.533 91 S HA 0.156 4.627 4.470 0.001 0.000 0.282 91 S C -0.602 174.116 174.600 0.197 0.000 1.304 91 S CA -0.073 58.189 58.200 0.104 0.000 1.063 91 S CB -0.215 63.012 63.200 0.044 0.000 0.881 91 S HN 0.824 nan 8.310 nan 0.000 0.493 92 H N 2.060 121.136 119.070 0.010 0.000 3.037 92 H HA 0.347 4.903 4.556 0.001 0.000 0.336 92 H C -0.982 174.366 175.328 0.032 0.000 1.323 92 H CA -0.787 55.276 56.048 0.025 0.000 1.159 92 H CB 0.224 30.003 29.762 0.028 0.000 1.882 92 H HN 0.440 nan 8.280 nan 0.000 0.535 93 D N 0.086 120.509 120.400 0.039 0.000 2.277 93 D HA 0.011 4.651 4.640 0.001 0.000 0.209 93 D C 0.247 176.560 176.300 0.022 0.000 0.970 93 D CA 0.789 54.788 54.000 -0.001 0.000 0.874 93 D CB 0.789 41.627 40.800 0.064 0.000 0.982 93 D HN 0.501 nan 8.370 nan 0.000 0.504 94 N N -0.317 118.470 118.700 0.144 0.000 2.405 94 N HA 0.448 5.189 4.740 0.001 0.000 0.274 94 N C -1.974 173.723 175.510 0.311 0.000 1.170 94 N CA -0.331 52.826 53.050 0.178 0.000 0.848 94 N CB 2.509 41.061 38.487 0.108 0.000 1.629 94 N HN -0.100 nan 8.380 nan 0.000 0.481 95 A N 2.275 125.282 122.820 0.312 0.000 2.356 95 A HA 0.556 4.877 4.320 0.001 0.000 0.310 95 A C -1.120 176.696 177.584 0.387 0.000 1.075 95 A CA -0.570 51.676 52.037 0.349 0.000 0.746 95 A CB 1.469 20.713 19.000 0.407 0.000 1.221 95 A HN 0.537 nan 8.150 nan 0.000 0.443 96 Q N 1.293 121.239 119.800 0.244 0.000 2.331 96 Q HA 0.405 4.745 4.340 0.001 0.000 0.267 96 Q C -1.395 174.546 176.000 -0.099 0.000 1.006 96 Q CA -0.693 55.173 55.803 0.106 0.000 0.818 96 Q CB 2.313 31.078 28.738 0.045 0.000 1.276 96 Q HN 0.700 nan 8.270 nan 0.000 0.450 97 L N 3.814 124.787 121.223 -0.417 0.000 2.265 97 L HA 0.376 4.716 4.340 0.001 0.000 0.288 97 L C -1.185 175.453 176.870 -0.387 0.000 1.058 97 L CA -0.516 53.897 54.840 -0.711 0.000 0.809 97 L CB 0.701 41.946 42.059 -1.358 0.000 1.179 97 L HN 0.504 nan 8.230 nan 0.000 0.429 98 L N 5.382 126.412 121.223 -0.320 0.000 2.262 98 L HA 0.563 4.903 4.340 0.001 0.000 0.288 98 L C -0.130 176.627 176.870 -0.187 0.000 1.035 98 L CA 0.456 55.180 54.840 -0.194 0.000 0.820 98 L CB 1.188 43.158 42.059 -0.148 0.000 1.204 98 L HN 0.785 nan 8.230 nan 0.000 0.424 99 T N 3.078 117.555 114.554 -0.128 0.000 2.885 99 T HA 0.705 5.056 4.350 0.001 0.000 0.285 99 T C 0.477 175.160 174.700 -0.028 0.000 1.019 99 T CA 0.017 62.067 62.100 -0.083 0.000 1.010 99 T CB 1.669 70.488 68.868 -0.082 0.000 1.022 99 T HN 0.688 nan 8.240 nan 0.000 0.466 100 A N 4.244 127.060 122.820 -0.007 0.000 2.465 100 A HA 0.422 4.742 4.320 0.001 0.000 0.255 100 A C 0.694 178.276 177.584 -0.003 0.000 1.274 100 A CA -0.386 51.649 52.037 -0.003 0.000 0.920 100 A CB -0.393 18.600 19.000 -0.011 0.000 1.033 100 A HN 0.800 nan 8.150 nan 0.000 0.516 101 I N 0.334 120.905 120.570 0.002 0.000 2.581 101 I HA 0.133 4.303 4.170 0.001 0.000 0.288 101 I C -0.242 175.876 176.117 0.001 0.000 1.047 101 I CA -0.357 60.946 61.300 0.005 0.000 1.374 101 I CB 0.968 38.975 38.000 0.012 0.000 1.423 101 I HN 0.253 nan 8.210 nan 0.000 0.549 102 E N 7.389 127.589 120.200 -0.000 0.000 2.003 102 E HA 0.215 4.566 4.350 0.001 0.000 0.279 102 E C -0.785 175.812 176.600 -0.004 0.000 1.132 102 E CA -0.297 56.101 56.400 -0.003 0.000 0.888 102 E CB 0.666 30.363 29.700 -0.006 0.000 1.056 102 E HN 0.463 nan 8.360 nan 0.000 0.399 103 L N 3.569 124.787 121.223 -0.008 0.000 2.461 103 L HA -0.046 4.295 4.340 0.001 0.000 0.272 103 L C 1.439 178.303 176.870 -0.011 0.000 1.197 103 L CA -0.535 54.300 54.840 -0.008 0.000 0.836 103 L CB 0.171 42.222 42.059 -0.012 0.000 1.105 103 L HN 0.630 nan 8.230 nan 0.000 0.477 104 D N 2.080 122.476 120.400 -0.006 0.000 1.632 104 D HA -0.286 4.354 4.640 0.001 0.000 0.433 104 D C 0.247 176.539 176.300 -0.013 0.000 1.562 104 D CA 1.294 55.290 54.000 -0.007 0.000 1.341 104 D CB -0.310 40.489 40.800 -0.002 0.000 2.445 104 D HN 0.552 nan 8.370 nan 0.000 0.745 105 E N 1.195 121.387 120.200 -0.013 0.000 1.858 105 E HA 0.094 4.444 4.350 0.001 0.000 0.278 105 E C -0.487 176.095 176.600 -0.029 0.000 1.172 105 E CA 0.190 56.579 56.400 -0.018 0.000 1.127 105 E CB -0.380 29.312 29.700 -0.013 0.000 1.084 105 E HN 0.256 nan 8.360 nan 0.000 0.455 106 E N -0.340 119.839 120.200 -0.036 0.000 2.604 106 E HA -0.193 4.157 4.350 0.001 0.000 0.255 106 E C -0.614 175.941 176.600 -0.075 0.000 1.164 106 E CA 0.926 57.293 56.400 -0.055 0.000 0.737 106 E CB -1.762 27.903 29.700 -0.057 0.000 1.317 106 E HN 0.291 nan 8.360 nan 0.000 0.417 107 T N 0.407 114.926 114.554 -0.058 0.000 2.779 107 T HA 0.249 4.599 4.350 0.001 0.000 0.296 107 T C 1.504 176.151 174.700 -0.090 0.000 0.938 107 T CA -0.163 61.900 62.100 -0.063 0.000 1.119 107 T CB 0.552 69.402 68.868 -0.030 0.000 0.891 107 T HN 0.166 nan 8.240 nan 0.000 0.526 108 L N 2.069 123.207 121.223 -0.142 0.000 2.463 108 L HA 0.384 4.724 4.340 0.001 0.000 0.219 108 L C 1.355 178.170 176.870 -0.092 0.000 1.088 108 L CA -0.041 54.680 54.840 -0.199 0.000 0.849 108 L CB 0.009 41.812 42.059 -0.427 0.000 1.012 108 L HN 0.790 nan 8.230 nan 0.000 0.468 109 G N -0.202 108.561 108.800 -0.061 0.000 2.506 109 G HA2 0.536 4.496 3.960 0.001 0.000 0.292 109 G HA3 0.536 4.496 3.960 0.001 0.000 0.292 109 G C -2.405 172.521 174.900 0.044 0.000 1.425 109 G CA -0.350 44.749 45.100 -0.002 0.000 0.788 109 G HN -0.191 nan 8.290 nan 0.000 0.490 110 L N -0.374 120.897 121.223 0.081 0.000 2.592 110 L HA 0.869 5.210 4.340 0.001 0.000 0.258 110 L C -0.836 176.106 176.870 0.120 0.000 0.926 110 L CA 0.119 55.018 54.840 0.098 0.000 0.885 110 L CB 1.857 43.950 42.059 0.055 0.000 1.380 110 L HN 1.921 nan 8.230 nan 0.000 0.415 111 A N 4.273 127.167 122.820 0.124 0.000 2.540 111 A HA 0.855 5.175 4.320 0.001 0.000 0.297 111 A C -3.045 174.552 177.584 0.022 0.000 1.056 111 A CA -1.104 51.001 52.037 0.113 0.000 0.700 111 A CB 1.383 20.491 19.000 0.180 0.000 1.280 111 A HN 0.441 nan 8.150 nan 0.000 0.398 112 P HA 0.333 nan 4.420 nan 0.000 0.269 112 P C -0.506 176.747 177.300 -0.078 0.000 1.209 112 P CA -0.186 62.893 63.100 -0.036 0.000 0.776 112 P CB 0.470 32.173 31.700 0.005 0.000 0.876 113 L N 2.690 123.832 121.223 -0.135 0.000 2.331 113 L HA 0.472 4.813 4.340 0.001 0.000 0.278 113 L C 1.016 177.784 176.870 -0.171 0.000 1.106 113 L CA 0.595 55.334 54.840 -0.169 0.000 0.824 113 L CB -0.414 41.521 42.059 -0.206 0.000 1.142 113 L HN 0.696 nan 8.230 nan 0.000 0.443 114 G N 2.627 111.257 108.800 -0.283 0.000 2.371 114 G HA2 -0.297 3.664 3.960 0.001 0.000 0.299 114 G HA3 -0.297 3.664 3.960 0.001 0.000 0.299 114 G C 0.493 175.221 174.900 -0.287 0.000 1.014 114 G CA 0.666 45.523 45.100 -0.404 0.000 1.097 114 G HN 1.081 nan 8.290 nan 0.000 0.512 115 T N -3.285 111.148 114.554 -0.202 0.000 3.145 115 T HA 0.518 4.868 4.350 0.001 0.000 0.281 115 T C 0.947 175.705 174.700 0.096 0.000 1.003 115 T CA 0.367 62.449 62.100 -0.030 0.000 0.901 115 T CB 0.363 69.238 68.868 0.012 0.000 1.112 115 T HN 0.545 nan 8.240 nan 0.000 0.535 116 M N 2.057 121.727 119.600 0.116 0.000 2.261 116 M HA 0.251 4.731 4.480 0.001 0.000 0.350 116 M C 0.788 177.292 176.300 0.340 0.000 1.343 116 M CA -0.168 55.270 55.300 0.230 0.000 1.003 116 M CB -1.149 31.629 32.600 0.297 0.000 1.848 116 M HN 0.548 nan 8.290 nan 0.000 0.456 117 c N 1.171 119.893 118.600 0.203 0.000 5.319 117 c HA -0.181 4.390 4.570 0.001 0.000 0.239 117 c C 0.549 174.713 174.090 0.125 0.000 1.472 117 c CA 0.492 56.911 56.329 0.151 0.000 1.403 117 c CB -2.808 39.808 42.510 0.176 0.000 2.126 117 c HN 0.954 nan 8.230 nan 0.000 0.613 118 D N 1.701 122.201 120.400 0.167 0.000 2.425 118 D HA 0.133 4.773 4.640 0.001 0.000 0.247 118 D C -1.039 175.289 176.300 0.047 0.000 1.147 118 D CA -0.695 53.382 54.000 0.127 0.000 0.879 118 D CB 1.282 42.173 40.800 0.153 0.000 1.179 118 D HN 0.185 nan 8.370 nan 0.000 0.456 119 P HA -0.124 nan 4.420 nan 0.000 0.218 119 P C 1.036 178.321 177.300 -0.026 0.000 1.148 119 P CA 1.371 64.455 63.100 -0.027 0.000 0.822 119 P CB 0.302 31.987 31.700 -0.026 0.000 0.784 120 K N -1.206 119.196 120.400 0.003 0.000 2.287 120 K HA 0.079 4.399 4.320 0.001 0.000 0.199 120 K C 1.338 177.954 176.600 0.027 0.000 1.061 120 K CA 0.336 56.627 56.287 0.006 0.000 0.976 120 K CB 0.049 32.559 32.500 0.017 0.000 0.898 120 K HN -0.086 nan 8.250 nan 0.000 0.492 121 L N 1.265 122.517 121.223 0.048 0.000 2.607 121 L HA 0.173 4.514 4.340 0.001 0.000 0.228 121 L C 0.892 177.807 176.870 0.075 0.000 1.123 121 L CA 0.694 55.573 54.840 0.065 0.000 0.890 121 L CB 0.165 42.263 42.059 0.064 0.000 1.103 121 L HN 0.012 nan 8.230 nan 0.000 0.468 122 S N 1.582 117.325 115.700 0.071 0.000 4.183 122 S HA 0.359 4.830 4.470 0.001 0.000 0.195 122 S C 0.201 174.872 174.600 0.118 0.000 1.421 122 S CA -0.291 57.959 58.200 0.082 0.000 0.920 122 S CB -1.131 62.108 63.200 0.066 0.000 1.525 122 S HN 0.326 nan 8.310 nan 0.000 0.447 123 I N -1.579 119.079 120.570 0.147 0.000 3.279 123 I HA 1.020 5.190 4.170 0.001 0.000 0.315 123 I C -0.153 176.099 176.117 0.225 0.000 1.225 123 I CA -1.270 60.178 61.300 0.248 0.000 0.947 123 I CB 1.871 40.059 38.000 0.313 0.000 1.293 123 I HN 0.269 nan 8.210 nan 0.000 0.468 124 G N 1.871 110.830 108.800 0.264 0.000 2.646 124 G HA2 0.638 4.598 3.960 0.001 0.000 0.291 124 G HA3 0.638 4.598 3.960 0.001 0.000 0.291 124 G C -1.642 173.309 174.900 0.086 0.000 1.445 124 G CA -0.816 44.383 45.100 0.164 0.000 0.814 124 G HN 1.047 nan 8.290 nan 0.000 0.495 125 I N -1.482 119.108 120.570 0.033 0.000 2.545 125 I HA 0.860 5.031 4.170 0.001 0.000 0.292 125 I C -1.177 174.923 176.117 -0.028 0.000 1.040 125 I CA -1.311 59.949 61.300 -0.066 0.000 1.068 125 I CB 2.222 40.178 38.000 -0.075 0.000 1.251 125 I HN 0.259 nan 8.210 nan 0.000 0.424 126 V N 5.084 124.965 119.914 -0.056 0.000 2.588 126 V HA 0.365 4.486 4.120 0.001 0.000 0.304 126 V C -0.304 175.783 176.094 -0.011 0.000 1.042 126 V CA -0.466 61.828 62.300 -0.011 0.000 0.877 126 V CB 1.808 33.631 31.823 -0.001 0.000 0.996 126 V HN 0.867 nan 8.190 nan 0.000 0.425 127 Q N 2.248 122.074 119.800 0.043 0.000 2.256 127 Q HA 0.233 4.573 4.340 0.001 0.000 0.254 127 Q C -0.597 175.464 176.000 0.101 0.000 0.916 127 Q CA -0.593 55.243 55.803 0.055 0.000 0.932 127 Q CB 1.300 30.070 28.738 0.054 0.000 1.207 127 Q HN 0.802 nan 8.270 nan 0.000 0.426 128 D N 2.551 122.971 120.400 0.034 0.000 2.498 128 D HA -0.023 4.618 4.640 0.001 0.000 0.229 128 D C 0.497 176.793 176.300 -0.008 0.000 1.188 128 D CA 0.202 54.199 54.000 -0.005 0.000 1.028 128 D CB -0.094 40.733 40.800 0.044 0.000 1.087 128 D HN 0.639 nan 8.370 nan 0.000 0.510 129 H N 0.211 119.266 119.070 -0.024 0.000 2.622 129 H HA 0.324 4.880 4.556 0.001 0.000 0.269 129 H C -0.035 175.275 175.328 -0.031 0.000 0.977 129 H CA -0.466 55.562 56.048 -0.033 0.000 1.179 129 H CB 0.391 30.125 29.762 -0.047 0.000 1.458 129 H HN 0.089 nan 8.280 nan 0.000 0.531 130 S N 0.548 115.988 115.700 -0.433 0.000 2.536 130 S HA 0.275 4.745 4.470 0.001 0.000 0.271 130 S C -2.404 172.098 174.600 -0.162 0.000 1.134 130 S CA -1.363 56.683 58.200 -0.257 0.000 0.897 130 S CB 1.817 64.823 63.200 -0.324 0.000 1.094 130 S HN 0.109 nan 8.310 nan 0.000 0.473 131 P HA 0.254 nan 4.420 nan 0.000 0.249 131 P C -0.110 177.171 177.300 -0.031 0.000 1.229 131 P CA 0.179 63.269 63.100 -0.017 0.000 0.788 131 P CB -0.099 31.602 31.700 0.002 0.000 1.072 132 I N 1.258 121.785 120.570 -0.072 0.000 2.301 132 I HA 0.132 4.302 4.170 0.001 0.000 0.292 132 I C 1.372 177.410 176.117 -0.132 0.000 1.046 132 I CA -0.572 60.681 61.300 -0.078 0.000 1.282 132 I CB 0.559 38.511 38.000 -0.081 0.000 1.409 132 I HN -0.249 nan 8.210 nan 0.000 0.484 133 N N 4.053 122.702 118.700 -0.084 0.000 2.137 133 N HA -0.204 4.536 4.740 0.001 0.000 0.190 133 N C 1.683 176.947 175.510 -0.410 0.000 1.017 133 N CA 1.197 54.202 53.050 -0.077 0.000 0.859 133 N CB -0.173 38.438 38.487 0.206 0.000 1.002 133 N HN 0.577 nan 8.380 nan 0.000 0.428 134 L N 1.168 121.926 121.223 -0.776 0.000 2.012 134 L HA -0.092 4.248 4.340 0.001 0.000 0.210 134 L C 1.989 178.549 176.870 -0.516 0.000 1.073 134 L CA 1.473 55.637 54.840 -1.126 0.000 0.748 134 L CB -0.634 41.000 42.059 -0.707 0.000 0.891 134 L HN 0.127 nan 8.230 nan 0.000 0.431 135 L N -1.440 119.583 121.223 -0.333 0.000 2.083 135 L HA -0.203 4.137 4.340 0.001 0.000 0.209 135 L C 2.516 179.257 176.870 -0.216 0.000 1.083 135 L CA 0.946 55.631 54.840 -0.257 0.000 0.752 135 L CB -0.625 41.355 42.059 -0.131 0.000 0.899 135 L HN 0.364 nan 8.230 nan 0.000 0.433 136 M N -0.289 119.179 119.600 -0.220 0.000 2.229 136 M HA -0.051 4.430 4.480 0.001 0.000 0.264 136 M C 2.341 178.606 176.300 -0.058 0.000 1.063 136 M CA 1.496 56.704 55.300 -0.154 0.000 1.114 136 M CB -1.593 30.916 32.600 -0.152 0.000 1.387 136 M HN 0.255 nan 8.290 nan 0.000 0.420 137 G N -0.281 108.490 108.800 -0.049 0.000 2.402 137 G HA2 -0.088 3.872 3.960 0.001 0.000 0.216 137 G HA3 -0.088 3.872 3.960 0.001 0.000 0.216 137 G C 1.640 176.626 174.900 0.143 0.000 1.162 137 G CA 0.812 46.002 45.100 0.150 0.000 0.777 137 G HN 0.338 nan 8.290 nan 0.000 0.539 138 V N 1.145 120.982 119.914 -0.127 0.000 2.343 138 V HA -0.196 3.924 4.120 0.001 0.000 0.247 138 V C 3.155 179.107 176.094 -0.237 0.000 1.051 138 V CA 2.370 64.385 62.300 -0.474 0.000 1.036 138 V CB -1.057 30.236 31.823 -0.882 0.000 0.654 138 V HN 0.388 nan 8.190 nan 0.000 0.451 139 T N -0.264 114.213 114.554 -0.129 0.000 2.652 139 T HA -0.288 4.062 4.350 0.001 0.000 0.267 139 T C 1.858 176.578 174.700 0.033 0.000 1.039 139 T CA 2.274 64.347 62.100 -0.045 0.000 1.153 139 T CB -0.312 68.603 68.868 0.078 0.000 0.863 139 T HN 0.377 nan 8.240 nan 0.000 0.428 140 M N 0.791 120.425 119.600 0.058 0.000 2.132 140 M HA -0.011 4.469 4.480 0.001 0.000 0.263 140 M C 2.455 178.853 176.300 0.163 0.000 1.065 140 M CA 1.522 56.881 55.300 0.098 0.000 1.122 140 M CB -0.269 32.383 32.600 0.087 0.000 1.365 140 M HN 0.304 nan 8.290 nan 0.000 0.411 141 A N -1.031 121.910 122.820 0.202 0.000 1.933 141 A HA -0.264 4.057 4.320 0.001 0.000 0.218 141 A C 1.795 179.548 177.584 0.281 0.000 1.175 141 A CA 2.161 54.411 52.037 0.355 0.000 0.628 141 A CB -1.208 17.961 19.000 0.281 0.000 0.814 141 A HN 0.779 nan 8.150 nan 0.000 0.444 142 H N -0.534 118.530 119.070 -0.009 0.000 2.326 142 H HA -0.092 4.465 4.556 0.001 0.000 0.301 142 H C 1.966 177.236 175.328 -0.098 0.000 1.081 142 H CA 1.688 57.684 56.048 -0.087 0.000 1.334 142 H CB 0.135 29.808 29.762 -0.147 0.000 1.385 142 H HN 0.363 nan 8.280 nan 0.000 0.504 143 E N 0.644 120.975 120.200 0.218 0.000 2.106 143 E HA -0.136 4.215 4.350 0.001 0.000 0.192 143 E C 2.519 179.191 176.600 0.119 0.000 0.984 143 E CA 0.668 57.184 56.400 0.193 0.000 0.806 143 E CB -0.304 29.502 29.700 0.176 0.000 0.750 143 E HN 0.549 nan 8.360 nan 0.000 0.458 144 L N 0.341 121.638 121.223 0.123 0.000 2.083 144 L HA -0.095 4.246 4.340 0.001 0.000 0.209 144 L C 2.407 179.309 176.870 0.053 0.000 1.083 144 L CA 1.186 56.073 54.840 0.079 0.000 0.752 144 L CB -0.651 41.448 42.059 0.067 0.000 0.899 144 L HN 0.200 nan 8.230 nan 0.000 0.433 145 G N -1.227 107.631 108.800 0.096 0.000 2.440 145 G HA2 -0.285 3.675 3.960 0.001 0.000 0.218 145 G HA3 -0.285 3.675 3.960 0.001 0.000 0.218 145 G C 1.344 176.147 174.900 -0.161 0.000 1.154 145 G CA 0.580 45.660 45.100 -0.033 0.000 0.767 145 G HN 0.348 nan 8.290 nan 0.000 0.552 146 H N 0.632 119.620 119.070 -0.136 0.000 2.353 146 H HA -0.037 4.520 4.556 0.001 0.000 0.300 146 H C 2.590 177.782 175.328 -0.227 0.000 1.090 146 H CA 1.332 57.263 56.048 -0.195 0.000 1.327 146 H CB -0.554 29.129 29.762 -0.131 0.000 1.383 146 H HN 0.454 nan 8.280 nan 0.000 0.508 147 N N 0.330 119.002 118.700 -0.048 0.000 2.205 147 N HA -0.099 4.642 4.740 0.001 0.000 0.186 147 N C 1.136 176.391 175.510 -0.424 0.000 1.015 147 N CA 0.347 53.307 53.050 -0.150 0.000 0.862 147 N CB -0.027 38.425 38.487 -0.058 0.000 0.986 147 N HN 0.188 nan 8.380 nan 0.000 0.429 148 L N -0.023 120.943 121.223 -0.430 0.000 2.645 148 L HA 0.183 4.524 4.340 0.001 0.000 0.234 148 L C 1.104 177.488 176.870 -0.811 0.000 1.165 148 L CA -0.118 54.312 54.840 -0.683 0.000 0.944 148 L CB -0.177 41.724 42.059 -0.264 0.000 1.149 148 L HN 0.249 nan 8.230 nan 0.000 0.446 149 G N -0.124 108.274 108.800 -0.670 0.000 2.143 149 G HA2 -0.302 3.659 3.960 0.001 0.000 0.249 149 G HA3 -0.302 3.659 3.960 0.001 0.000 0.249 149 G C 0.237 175.018 174.900 -0.200 0.000 0.981 149 G CA -0.174 44.708 45.100 -0.364 0.000 0.665 149 G HN 0.300 nan 8.290 nan 0.000 0.528 150 M N 1.048 120.524 119.600 -0.207 0.000 2.146 150 M HA 0.431 4.911 4.480 0.001 0.000 0.357 150 M C 0.581 176.641 176.300 -0.401 0.000 1.261 150 M CA 0.074 55.203 55.300 -0.285 0.000 1.106 150 M CB 0.857 33.371 32.600 -0.143 0.000 1.612 150 M HN 0.234 nan 8.290 nan 0.000 0.470 151 E N 0.827 120.486 120.200 -0.900 0.000 2.267 151 E HA 0.300 4.650 4.350 0.001 0.000 0.258 151 E C -0.790 175.682 176.600 -0.214 0.000 1.074 151 E CA -0.709 55.358 56.400 -0.555 0.000 0.915 151 E CB 0.873 30.188 29.700 -0.642 0.000 1.186 151 E HN 0.579 nan 8.360 nan 0.000 0.439 152 H N 0.274 119.344 119.070 -0.001 0.000 2.757 152 H HA 0.031 4.588 4.556 0.001 0.000 0.370 152 H C -0.296 175.084 175.328 0.087 0.000 1.172 152 H CA -0.282 55.805 56.048 0.065 0.000 1.426 152 H CB 0.684 30.513 29.762 0.111 0.000 1.438 152 H HN 0.311 nan 8.280 nan 0.000 0.612 153 D N 0.242 120.786 120.400 0.241 0.000 2.478 153 D HA 0.162 4.802 4.640 0.001 0.000 0.263 153 D C 0.593 176.964 176.300 0.119 0.000 1.153 153 D CA -0.447 53.653 54.000 0.167 0.000 1.038 153 D CB 0.793 41.665 40.800 0.120 0.000 1.120 153 D HN 0.654 nan 8.370 nan 0.000 0.564 154 G N -0.438 108.412 108.800 0.084 0.000 2.491 154 G HA2 0.093 4.053 3.960 0.001 0.000 0.242 154 G HA3 0.093 4.053 3.960 0.001 0.000 0.242 154 G C 0.966 175.881 174.900 0.026 0.000 1.266 154 G CA -0.205 44.927 45.100 0.053 0.000 0.844 154 G HN 0.465 nan 8.290 nan 0.000 0.571 155 K N -0.338 120.068 120.400 0.009 0.000 2.442 155 K HA -0.053 4.267 4.320 0.001 0.000 0.199 155 K C 0.322 176.913 176.600 -0.016 0.000 1.044 155 K CA 1.719 57.997 56.287 -0.015 0.000 0.941 155 K CB 0.339 32.827 32.500 -0.020 0.000 0.759 155 K HN 0.362 nan 8.250 nan 0.000 0.472 156 D N 0.587 120.983 120.400 -0.007 0.000 2.501 156 D HA 0.037 4.677 4.640 0.001 0.000 0.224 156 D C -0.501 175.794 176.300 -0.010 0.000 1.202 156 D CA -0.318 53.674 54.000 -0.012 0.000 0.829 156 D CB 0.215 41.009 40.800 -0.011 0.000 1.023 156 D HN 0.222 nan 8.370 nan 0.000 0.499 157 c N 1.616 120.215 118.600 -0.001 0.000 2.596 157 c HA 0.221 4.792 4.570 0.001 0.000 0.414 157 c C 0.172 174.255 174.090 -0.013 0.000 1.396 157 c CA 0.234 56.566 56.329 0.005 0.000 1.698 157 c CB -1.168 41.357 42.510 0.025 0.000 2.572 157 c HN 0.264 nan 8.230 nan 0.000 0.604 158 L N 6.146 127.361 121.223 -0.013 0.000 2.422 158 L HA 0.565 4.906 4.340 0.001 0.000 0.264 158 L C -0.138 176.723 176.870 -0.014 0.000 0.984 158 L CA -0.566 54.256 54.840 -0.029 0.000 0.819 158 L CB 1.703 43.741 42.059 -0.035 0.000 1.330 158 L HN 0.629 nan 8.230 nan 0.000 0.410 159 R N 1.821 122.309 120.500 -0.019 0.000 2.312 159 R HA 0.548 4.888 4.340 0.001 0.000 0.310 159 R C 0.396 176.692 176.300 -0.008 0.000 1.064 159 R CA 0.634 56.734 56.100 0.001 0.000 0.983 159 R CB 0.957 31.266 30.300 0.015 0.000 1.139 159 R HN 0.885 nan 8.270 nan 0.000 0.536 160 G N 2.557 111.353 108.800 -0.006 0.000 2.536 160 G HA2 -0.421 3.540 3.960 0.001 0.000 0.280 160 G HA3 -0.421 3.540 3.960 0.001 0.000 0.280 160 G C 0.445 175.331 174.900 -0.025 0.000 1.152 160 G CA 0.205 45.300 45.100 -0.009 0.000 0.970 160 G HN 0.688 nan 8.290 nan 0.000 0.549 161 A N -0.219 122.582 122.820 -0.032 0.000 2.308 161 A HA 0.687 5.007 4.320 0.001 0.000 0.217 161 A C 1.256 178.788 177.584 -0.086 0.000 1.216 161 A CA 1.585 53.592 52.037 -0.051 0.000 0.864 161 A CB -0.004 18.971 19.000 -0.042 0.000 0.902 161 A HN 1.308 nan 8.150 nan 0.000 0.499 162 S N 0.242 115.892 115.700 -0.082 0.000 2.562 162 S HA 0.545 5.015 4.470 0.001 0.000 0.275 162 S C -0.077 174.428 174.600 -0.158 0.000 1.281 162 S CA -0.416 57.705 58.200 -0.133 0.000 1.045 162 S CB 0.909 64.066 63.200 -0.072 0.000 0.962 162 S HN 0.385 nan 8.310 nan 0.000 0.503 163 L N 2.057 123.109 121.223 -0.284 0.000 2.349 163 L HA 0.254 4.595 4.340 0.001 0.000 0.275 163 L C -0.096 176.712 176.870 -0.102 0.000 1.115 163 L CA -0.695 54.013 54.840 -0.219 0.000 0.820 163 L CB 0.243 42.085 42.059 -0.362 0.000 1.135 163 L HN 0.638 nan 8.230 nan 0.000 0.445 164 c N 4.083 122.653 118.600 -0.051 0.000 2.632 164 c HA 0.096 4.666 4.570 0.001 0.000 0.415 164 c C 2.175 176.231 174.090 -0.057 0.000 1.332 164 c CA -0.527 55.777 56.329 -0.042 0.000 1.874 164 c CB -0.401 42.111 42.510 0.004 0.000 2.596 164 c HN 0.760 nan 8.230 nan 0.000 0.590 165 I N 2.421 122.862 120.570 -0.215 0.000 2.286 165 I HA -0.178 3.993 4.170 0.001 0.000 0.248 165 I C 1.937 178.006 176.117 -0.080 0.000 1.115 165 I CA 1.430 62.531 61.300 -0.333 0.000 1.392 165 I CB -0.167 37.264 38.000 -0.949 0.000 1.065 165 I HN 0.645 nan 8.210 nan 0.000 0.418 166 M N 0.647 120.220 119.600 -0.046 0.000 2.639 166 M HA 0.090 4.571 4.480 0.001 0.000 0.220 166 M C 0.600 176.983 176.300 0.139 0.000 1.155 166 M CA 0.295 55.585 55.300 -0.018 0.000 1.003 166 M CB -1.323 31.265 32.600 -0.020 0.000 1.725 166 M HN 0.078 nan 8.290 nan 0.000 0.489 167 R N 1.660 122.213 120.500 0.089 0.000 2.679 167 R HA -0.001 4.339 4.340 0.001 0.000 0.268 167 R C -1.059 175.170 176.300 -0.117 0.000 1.044 167 R CA -0.836 55.267 56.100 0.005 0.000 1.105 167 R CB 0.223 30.512 30.300 -0.019 0.000 0.989 167 R HN 0.047 nan 8.270 nan 0.000 0.447 168 P HA -0.066 nan 4.420 nan 0.000 0.223 168 P C 0.232 177.312 177.300 -0.366 0.000 1.151 168 P CA 0.991 63.669 63.100 -0.703 0.000 0.787 168 P CB 0.398 31.836 31.700 -0.437 0.000 0.788 169 G N -0.027 108.640 108.800 -0.222 0.000 2.524 169 G HA2 0.504 4.465 3.960 0.001 0.000 0.310 169 G HA3 0.504 4.465 3.960 0.001 0.000 0.310 169 G C -1.740 173.069 174.900 -0.152 0.000 1.279 169 G CA -0.475 44.519 45.100 -0.178 0.000 0.974 169 G HN 0.093 nan 8.290 nan 0.000 0.484 170 L N 1.385 122.509 121.223 -0.165 0.000 2.281 170 L HA 0.633 4.973 4.340 0.001 0.000 0.285 170 L C 0.166 177.005 176.870 -0.052 0.000 1.074 170 L CA 0.010 54.777 54.840 -0.121 0.000 0.817 170 L CB 1.043 42.996 42.059 -0.177 0.000 1.168 170 L HN 0.410 nan 8.230 nan 0.000 0.434 171 T N 4.694 119.257 114.554 0.015 0.000 2.823 171 T HA 0.406 4.756 4.350 0.001 0.000 0.279 171 T C -0.343 174.413 174.700 0.094 0.000 0.998 171 T CA -0.805 61.308 62.100 0.023 0.000 0.994 171 T CB 1.167 70.033 68.868 -0.004 0.000 0.960 171 T HN 0.455 nan 8.240 nan 0.000 0.448 172 K N 1.596 122.034 120.400 0.063 0.000 2.298 172 K HA 0.586 4.907 4.320 0.001 0.000 0.280 172 K C 0.396 177.024 176.600 0.047 0.000 1.032 172 K CA -0.454 55.892 56.287 0.099 0.000 0.958 172 K CB 0.865 33.394 32.500 0.049 0.000 0.978 172 K HN 0.795 nan 8.250 nan 0.000 0.472 173 G N 1.161 110.006 108.800 0.075 0.000 2.550 173 G HA2 0.260 4.221 3.960 0.001 0.000 0.293 173 G HA3 0.260 4.221 3.960 0.001 0.000 0.293 173 G C -0.595 174.286 174.900 -0.032 0.000 1.402 173 G CA -0.749 44.275 45.100 -0.127 0.000 0.784 173 G HN 0.545 nan 8.290 nan 0.000 0.482 174 R N -0.835 119.611 120.500 -0.090 0.000 2.437 174 R HA 0.451 4.791 4.340 0.001 0.000 0.257 174 R C 0.337 176.654 176.300 0.028 0.000 0.927 174 R CA 0.198 56.315 56.100 0.028 0.000 1.078 174 R CB 1.120 31.434 30.300 0.022 0.000 1.161 174 R HN 0.301 nan 8.270 nan 0.000 0.529 175 S N 0.135 115.727 115.700 -0.180 0.000 2.677 175 S HA 0.517 4.987 4.470 0.001 0.000 0.283 175 S C -1.745 172.638 174.600 -0.361 0.000 1.159 175 S CA -0.517 57.619 58.200 -0.106 0.000 1.001 175 S CB 0.553 63.709 63.200 -0.075 0.000 1.032 175 S HN 0.116 nan 8.310 nan 0.000 0.487 176 Y N 1.819 122.135 120.300 0.026 0.000 2.477 176 Y HA 0.661 5.212 4.550 0.001 0.000 0.347 176 Y C 0.328 176.153 175.900 -0.125 0.000 0.981 176 Y CA -0.741 57.271 58.100 -0.147 0.000 1.033 176 Y CB 1.905 40.110 38.460 -0.424 0.000 1.245 176 Y HN 0.567 nan 8.280 nan 0.000 0.455 177 E N 1.053 121.207 120.200 -0.077 0.000 2.430 177 E HA 0.409 4.759 4.350 0.001 0.000 0.279 177 E C -1.829 174.642 176.600 -0.215 0.000 1.003 177 E CA -1.045 55.301 56.400 -0.090 0.000 0.801 177 E CB 2.258 31.974 29.700 0.026 0.000 1.313 177 E HN 0.313 nan 8.360 nan 0.000 0.459 178 F N 1.768 121.690 119.950 -0.046 0.000 2.410 178 F HA 0.165 4.693 4.527 0.000 0.000 0.348 178 F C 1.160 176.957 175.800 -0.006 0.000 1.106 178 F CA -0.272 57.688 58.000 -0.068 0.000 1.163 178 F CB 1.107 40.037 39.000 -0.117 0.000 1.129 178 F HN 0.305 nan 8.300 nan 0.000 0.516 179 S N 1.532 117.357 115.700 0.208 0.000 2.617 179 S HA 0.094 4.565 4.470 0.001 0.000 0.259 179 S C 0.881 175.583 174.600 0.170 0.000 1.301 179 S CA -0.703 57.587 58.200 0.149 0.000 0.984 179 S CB 0.740 64.016 63.200 0.125 0.000 0.954 179 S HN 0.609 nan 8.310 nan 0.000 0.572 180 D N 0.684 121.167 120.400 0.138 0.000 2.144 180 D HA -0.082 4.559 4.640 0.001 0.000 0.199 180 D C 1.305 177.736 176.300 0.218 0.000 0.984 180 D CA 1.249 55.355 54.000 0.176 0.000 0.834 180 D CB -0.467 40.406 40.800 0.120 0.000 0.955 180 D HN 0.576 nan 8.370 nan 0.000 0.465 181 D N 0.164 120.634 120.400 0.117 0.000 2.104 181 D HA -0.094 4.546 4.640 0.001 0.000 0.194 181 D C 2.155 178.548 176.300 0.155 0.000 0.994 181 D CA 0.883 54.902 54.000 0.032 0.000 0.830 181 D CB -0.338 40.511 40.800 0.081 0.000 0.959 181 D HN -0.010 nan 8.370 nan 0.000 0.452 182 S N -0.017 115.864 115.700 0.302 0.000 2.370 182 S HA -0.161 4.309 4.470 0.001 0.000 0.226 182 S C 2.037 176.762 174.600 0.208 0.000 1.033 182 S CA 0.951 59.348 58.200 0.328 0.000 1.011 182 S CB -0.200 63.153 63.200 0.254 0.000 0.852 182 S HN 0.298 nan 8.310 nan 0.000 0.457 183 M N 0.275 119.967 119.600 0.153 0.000 2.213 183 M HA -0.117 4.363 4.480 0.001 0.000 0.263 183 M C 2.003 178.324 176.300 0.035 0.000 1.062 183 M CA 1.295 56.650 55.300 0.092 0.000 1.105 183 M CB -0.463 32.169 32.600 0.053 0.000 1.385 183 M HN 0.410 nan 8.290 nan 0.000 0.417 184 H N -1.455 117.630 119.070 0.025 0.000 2.372 184 H HA -0.077 4.479 4.556 0.001 0.000 0.301 184 H C 1.919 177.243 175.328 -0.008 0.000 1.065 184 H CA 1.460 57.482 56.048 -0.043 0.000 1.364 184 H CB -0.085 29.590 29.762 -0.145 0.000 1.406 184 H HN 0.351 nan 8.280 nan 0.000 0.521 185 Y N 0.226 120.631 120.300 0.175 0.000 2.128 185 Y HA -0.297 4.254 4.550 0.001 0.000 0.284 185 Y C 2.721 178.710 175.900 0.148 0.000 1.154 185 Y CA 1.573 59.750 58.100 0.129 0.000 1.149 185 Y CB -0.866 37.648 38.460 0.091 0.000 0.976 185 Y HN 0.201 nan 8.280 nan 0.000 0.505 186 Y N 0.949 121.361 120.300 0.188 0.000 2.145 186 Y HA -0.221 4.329 4.550 0.001 0.000 0.286 186 Y C 2.431 178.424 175.900 0.155 0.000 1.145 186 Y CA 1.930 60.106 58.100 0.128 0.000 1.148 186 Y CB -0.668 37.798 38.460 0.010 0.000 0.981 186 Y HN 0.265 nan 8.280 nan 0.000 0.507 187 E N 0.055 120.160 120.200 -0.158 0.000 2.118 187 E HA -0.296 4.054 4.350 0.001 0.000 0.195 187 E C 2.476 178.984 176.600 -0.153 0.000 0.992 187 E CA 1.350 57.585 56.400 -0.274 0.000 0.804 187 E CB -0.224 29.360 29.700 -0.194 0.000 0.741 187 E HN 0.483 nan 8.360 nan 0.000 0.458 188 R N -0.524 119.967 120.500 -0.015 0.000 2.092 188 R HA -0.137 4.203 4.340 0.001 0.000 0.231 188 R C 2.272 178.614 176.300 0.068 0.000 1.119 188 R CA 1.259 57.380 56.100 0.035 0.000 0.970 188 R CB -0.394 29.960 30.300 0.089 0.000 0.864 188 R HN 0.221 nan 8.270 nan 0.000 0.440 189 F N 0.871 120.804 119.950 -0.027 0.000 2.126 189 F HA -0.220 4.307 4.527 0.001 0.000 0.299 189 F C 1.740 177.536 175.800 -0.006 0.000 1.096 189 F CA 1.341 59.343 58.000 0.003 0.000 1.255 189 F CB -0.386 38.627 39.000 0.021 0.000 0.997 189 F HN 0.063 nan 8.300 nan 0.000 0.479 190 L N 0.860 121.988 121.223 -0.160 0.000 2.017 190 L HA -0.195 4.146 4.340 0.001 0.000 0.208 190 L C 2.362 179.115 176.870 -0.195 0.000 1.073 190 L CA 1.923 56.608 54.840 -0.259 0.000 0.745 190 L CB -0.797 41.028 42.059 -0.390 0.000 0.894 190 L HN 0.076 nan 8.230 nan 0.000 0.432 191 K N -1.242 119.071 120.400 -0.144 0.000 2.025 191 K HA -0.193 4.127 4.320 0.001 0.000 0.207 191 K C 1.984 178.533 176.600 -0.085 0.000 1.049 191 K CA 1.475 57.704 56.287 -0.097 0.000 0.933 191 K CB -0.242 32.218 32.500 -0.067 0.000 0.714 191 K HN 0.459 nan 8.250 nan 0.000 0.438 192 Q N 0.450 120.210 119.800 -0.067 0.000 1.896 192 Q HA -0.201 4.139 4.340 0.001 0.000 0.205 192 Q C 2.150 178.113 176.000 -0.062 0.000 0.978 192 Q CA 1.423 57.205 55.803 -0.036 0.000 0.850 192 Q CB -0.440 28.313 28.738 0.025 0.000 0.908 192 Q HN 0.317 nan 8.270 nan 0.000 0.431 193 Y N 1.058 121.192 120.300 -0.276 0.000 2.333 193 Y HA -0.098 4.453 4.550 0.001 0.000 0.290 193 Y C 0.087 175.772 175.900 -0.359 0.000 1.144 193 Y CA 1.581 59.470 58.100 -0.352 0.000 1.228 193 Y CB 0.152 38.255 38.460 -0.596 0.000 0.985 193 Y HN 0.244 nan 8.280 nan 0.000 0.542 194 K N 1.019 121.260 120.400 -0.265 0.000 3.730 194 K HA -0.178 4.143 4.320 0.001 0.000 0.276 194 K C -2.620 173.855 176.600 -0.209 0.000 0.904 194 K CA 0.277 56.432 56.287 -0.220 0.000 0.741 194 K CB -1.371 31.028 32.500 -0.168 0.000 1.542 194 K HN 0.360 nan 8.250 nan 0.000 0.446 195 P HA -0.136 nan 4.420 nan 0.000 0.263 195 P C 0.382 177.690 177.300 0.013 0.000 1.195 195 P CA 0.405 63.524 63.100 0.031 0.000 0.762 195 P CB 0.690 32.553 31.700 0.272 0.000 0.799 196 Q N 2.009 121.800 119.800 -0.014 0.000 2.424 196 Q HA -0.021 4.320 4.340 0.001 0.000 0.204 196 Q C 1.656 177.674 176.000 0.030 0.000 0.933 196 Q CA 0.765 56.565 55.803 -0.005 0.000 0.929 196 Q CB -0.644 28.072 28.738 -0.037 0.000 1.037 196 Q HN 0.586 nan 8.270 nan 0.000 0.511 197 c N 0.138 118.770 118.600 0.053 0.000 2.539 197 c HA 0.286 4.857 4.570 0.001 0.000 0.268 197 c C 1.907 176.052 174.090 0.091 0.000 1.395 197 c CA -0.585 55.779 56.329 0.058 0.000 1.757 197 c CB -1.113 41.424 42.510 0.045 0.000 1.851 197 c HN 0.622 nan 8.230 nan 0.000 0.545 198 I N -1.796 118.846 120.570 0.120 0.000 3.864 198 I HA 0.340 4.511 4.170 0.001 0.000 0.326 198 I C 1.044 177.273 176.117 0.186 0.000 1.444 198 I CA 0.049 61.442 61.300 0.155 0.000 1.195 198 I CB -0.189 37.913 38.000 0.170 0.000 1.124 198 I HN 0.105 nan 8.210 nan 0.000 0.407 199 L N 1.182 122.501 121.223 0.160 0.000 2.470 199 L HA 0.184 4.524 4.340 0.001 0.000 0.219 199 L C 1.200 178.190 176.870 0.200 0.000 1.071 199 L CA 0.376 55.327 54.840 0.185 0.000 0.850 199 L CB -0.398 41.725 42.059 0.108 0.000 1.040 199 L HN 0.496 nan 8.230 nan 0.000 0.475 200 N N 1.375 120.142 118.700 0.111 0.000 2.520 200 N HA -0.041 4.700 4.740 0.001 0.000 0.273 200 N C -0.184 175.253 175.510 -0.121 0.000 1.155 200 N CA -0.173 52.883 53.050 0.010 0.000 0.967 200 N CB 0.923 39.409 38.487 -0.002 0.000 1.092 200 N HN 0.048 nan 8.380 nan 0.000 0.457 201 K N 2.750 122.936 120.400 -0.356 0.000 2.349 201 K HA 0.239 4.559 4.320 0.001 0.000 0.288 201 K C -2.032 174.369 176.600 -0.333 0.000 1.058 201 K CA -1.120 54.715 56.287 -0.754 0.000 0.953 201 K CB 0.302 32.383 32.500 -0.699 0.000 0.997 201 K HN 0.449 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 63.059 63.100 -0.068 0.000 0.800 202 P CB 0.000 31.717 31.700 0.028 0.000 0.726