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 2ibx_1_C DATA FIRST_RESID 5 DATA SEQUENCE DQICIGYHAN NSTEQVDTIM EKNVTVTHAQ DILEKTHNGK LcDLDGVKPL DATA SEQUENCE ILRDcSVAGW LLGNPMcDEF INVPEWSYIV EKANPVNDLc YPGDFNDYEE DATA SEQUENCE LKHLLSRINH FEKIQIIPKS SWSSHEASLG VSSAcPYQGK SSFFRNVVWL DATA SEQUENCE IKKNSTYPTI KRSYNNTNQE DLLVLWGIHH PNDAAEQTKL YQNPTTYISV DATA SEQUENCE GTSTLNQRLV PRIATRSKVN GQSGRMEFFW TILKPNDAIN FESNGNFIAP DATA SEQUENCE EYAYKIVKKG DSTIMKSELE YGNcNTKcQT PMGAINSSMP FHNIHPLTIG DATA SEQUENCE EcPKYVKSNR LVLATGLRNS P 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.300 176.300 0.000 0.000 2.045 5 D CA 0.000 54.000 54.000 0.000 0.000 0.868 5 D CB 0.000 40.800 40.800 0.000 0.000 0.688 6 Q N 1.143 120.943 119.800 0.000 0.000 2.309 6 Q HA 0.713 5.053 4.340 0.000 0.000 0.264 6 Q C -0.612 175.389 176.000 0.001 0.000 1.008 6 Q CA -0.908 54.895 55.803 0.000 0.000 0.853 6 Q CB 3.219 31.957 28.738 -0.001 0.000 1.314 6 Q HN 0.490 nan 8.270 nan 0.000 0.448 7 I N 1.240 121.812 120.570 0.002 0.000 2.509 7 I HA 0.450 4.621 4.170 0.000 0.000 0.293 7 I C -1.320 174.800 176.117 0.005 0.000 1.020 7 I CA -0.652 60.650 61.300 0.004 0.000 1.088 7 I CB 1.144 39.148 38.000 0.005 0.000 1.267 7 I HN 0.694 nan 8.210 nan 0.000 0.430 8 C N 7.241 126.544 119.300 0.004 0.000 2.507 8 C HA 0.583 5.043 4.460 0.000 0.000 0.319 8 C C -0.279 174.718 174.990 0.011 0.000 1.208 8 C CA -0.824 58.197 59.018 0.005 0.000 1.619 8 C CB 1.288 29.025 27.740 -0.004 0.000 2.230 8 C HN 0.419 nan 8.230 nan 0.000 0.492 9 I N 2.857 123.440 120.570 0.022 0.000 2.353 9 I HA 0.685 4.856 4.170 0.000 0.000 0.293 9 I C 0.666 176.813 176.117 0.050 0.000 0.992 9 I CA 0.691 62.014 61.300 0.038 0.000 1.268 9 I CB 0.688 38.716 38.000 0.047 0.000 1.387 9 I HN 0.975 nan 8.210 nan 0.000 0.478 10 G N 5.762 114.597 108.800 0.058 0.000 2.682 10 G HA2 0.665 4.625 3.960 0.000 0.000 0.303 10 G HA3 0.665 4.625 3.960 0.000 0.000 0.303 10 G C -1.872 173.102 174.900 0.123 0.000 1.341 10 G CA -0.449 44.678 45.100 0.046 0.000 0.784 10 G HN 0.517 nan 8.290 nan 0.000 0.497 11 Y N -2.202 118.126 120.300 0.047 0.000 2.669 11 Y HA 0.790 5.341 4.550 0.000 0.000 0.335 11 Y C -0.330 175.638 175.900 0.112 0.000 1.116 11 Y CA -1.562 56.584 58.100 0.075 0.000 1.081 11 Y CB 0.847 39.346 38.460 0.065 0.000 1.297 11 Y HN 0.735 nan 8.280 nan 0.000 0.484 12 H N 1.141 120.348 119.070 0.229 0.000 2.764 12 H HA 0.665 5.221 4.556 0.000 0.000 0.341 12 H C -0.676 174.727 175.328 0.126 0.000 1.072 12 H CA 0.338 56.463 56.048 0.130 0.000 1.444 12 H CB 0.789 30.645 29.762 0.157 0.000 1.458 12 H HN 0.994 nan 8.280 nan 0.000 0.572 13 A N 4.123 126.718 122.820 -0.374 0.000 2.389 13 A HA 0.701 5.021 4.320 0.000 0.000 0.293 13 A C -0.674 176.516 177.584 -0.657 0.000 1.186 13 A CA -0.172 51.629 52.037 -0.392 0.000 0.828 13 A CB 1.341 20.224 19.000 -0.195 0.000 1.369 13 A HN 1.032 nan 8.150 nan 0.000 0.446 14 N N -1.960 116.521 118.700 -0.365 0.000 3.395 14 N HA 0.102 4.842 4.740 0.000 0.000 0.293 14 N C -0.959 174.463 175.510 -0.148 0.000 1.489 14 N CA -0.013 52.882 53.050 -0.258 0.000 0.871 14 N CB -0.124 38.207 38.487 -0.259 0.000 1.649 14 N HN 0.454 nan 8.380 nan 0.000 0.501 15 N N -1.327 117.314 118.700 -0.098 0.000 2.268 15 N HA 0.162 4.902 4.740 0.000 0.000 0.204 15 N C -0.341 175.129 175.510 -0.066 0.000 1.124 15 N CA -0.275 52.734 53.050 -0.069 0.000 0.838 15 N CB 0.099 38.560 38.487 -0.044 0.000 0.994 15 N HN 0.494 nan 8.380 nan 0.000 0.489 16 S N -0.619 115.025 115.700 -0.093 0.000 2.558 16 S HA 0.014 4.484 4.470 0.000 0.000 0.291 16 S C 0.860 175.422 174.600 -0.063 0.000 1.306 16 S CA 0.425 58.572 58.200 -0.088 0.000 1.056 16 S CB 0.314 63.426 63.200 -0.146 0.000 0.836 16 S HN 0.463 nan 8.310 nan 0.000 0.504 17 T N 2.947 117.475 114.554 -0.044 0.000 3.041 17 T HA 0.169 4.519 4.350 0.000 0.000 0.276 17 T C -0.257 174.428 174.700 -0.024 0.000 0.948 17 T CA -0.304 61.777 62.100 -0.031 0.000 0.885 17 T CB -0.081 68.773 68.868 -0.024 0.000 1.175 17 T HN 0.677 nan 8.240 nan 0.000 0.529 18 E N 2.998 123.184 120.200 -0.024 0.000 2.694 18 E HA 0.000 4.350 4.350 0.000 0.000 0.250 18 E C -0.136 176.456 176.600 -0.014 0.000 0.963 18 E CA 0.757 57.148 56.400 -0.015 0.000 0.949 18 E CB 0.453 30.145 29.700 -0.012 0.000 0.911 18 E HN 0.653 nan 8.360 nan 0.000 0.500 19 Q N 1.026 120.820 119.800 -0.010 0.000 2.235 19 Q HA 0.529 4.869 4.340 0.000 0.000 0.256 19 Q C -0.049 175.946 176.000 -0.008 0.000 0.951 19 Q CA -0.806 54.991 55.803 -0.010 0.000 0.890 19 Q CB 2.121 30.852 28.738 -0.011 0.000 1.279 19 Q HN 0.421 nan 8.270 nan 0.000 0.444 20 V N -2.108 117.801 119.914 -0.008 0.000 3.001 20 V HA 0.591 4.711 4.120 0.000 0.000 0.314 20 V C -1.070 175.015 176.094 -0.015 0.000 1.099 20 V CA -0.998 61.296 62.300 -0.011 0.000 0.989 20 V CB 2.304 34.124 31.823 -0.005 0.000 1.040 20 V HN 0.597 nan 8.190 nan 0.000 0.434 21 D N 1.620 122.008 120.400 -0.020 0.000 2.217 21 D HA 0.770 5.410 4.640 0.000 0.000 0.248 21 D C 0.240 176.526 176.300 -0.023 0.000 1.008 21 D CA 0.155 54.141 54.000 -0.023 0.000 0.914 21 D CB 2.120 42.904 40.800 -0.028 0.000 1.182 21 D HN 1.107 nan 8.370 nan 0.000 0.451 22 T N -2.488 112.053 114.554 -0.021 0.000 2.742 22 T HA 0.413 4.763 4.350 0.000 0.000 0.282 22 T C 1.545 176.232 174.700 -0.022 0.000 1.025 22 T CA -0.748 61.339 62.100 -0.021 0.000 1.020 22 T CB 0.595 69.452 68.868 -0.018 0.000 1.317 22 T HN 0.153 nan 8.240 nan 0.000 0.538 23 I N -0.473 120.085 120.570 -0.020 0.000 2.252 23 I HA -0.048 4.122 4.170 0.000 0.000 0.245 23 I C 2.283 178.389 176.117 -0.017 0.000 1.102 23 I CA 1.644 62.932 61.300 -0.019 0.000 1.385 23 I CB -0.818 37.171 38.000 -0.018 0.000 1.064 23 I HN 0.593 nan 8.210 nan 0.000 0.414 24 M N -0.656 118.934 119.600 -0.016 0.000 2.465 24 M HA 0.133 4.613 4.480 0.000 0.000 0.249 24 M C 0.259 176.551 176.300 -0.013 0.000 1.130 24 M CA 0.439 55.731 55.300 -0.014 0.000 1.067 24 M CB 0.767 33.359 32.600 -0.013 0.000 1.394 24 M HN 0.140 nan 8.290 nan 0.000 0.483 25 E N 0.331 120.522 120.200 -0.015 0.000 2.335 25 E HA 0.298 4.649 4.350 0.000 0.000 0.280 25 E C -1.414 175.177 176.600 -0.015 0.000 0.918 25 E CA -0.405 55.987 56.400 -0.014 0.000 0.765 25 E CB 2.087 31.779 29.700 -0.013 0.000 1.218 25 E HN 0.000 nan 8.360 nan 0.000 0.425 26 K N 2.090 122.481 120.400 -0.014 0.000 2.123 26 K HA 0.413 4.733 4.320 0.000 0.000 0.248 26 K C -0.613 175.979 176.600 -0.014 0.000 0.969 26 K CA -0.835 55.443 56.287 -0.016 0.000 0.882 26 K CB 0.861 33.352 32.500 -0.016 0.000 1.080 26 K HN 0.499 nan 8.250 nan 0.000 0.441 27 N N 0.190 118.881 118.700 -0.014 0.000 2.708 27 N HA -0.148 4.592 4.740 0.000 0.000 0.255 27 N C -1.404 174.099 175.510 -0.011 0.000 1.046 27 N CA 0.372 53.414 53.050 -0.013 0.000 0.715 27 N CB -1.173 37.307 38.487 -0.012 0.000 0.895 27 N HN 0.183 nan 8.380 nan 0.000 0.545 28 V N 1.186 121.094 119.914 -0.011 0.000 2.350 28 V HA 0.228 4.348 4.120 0.000 0.000 0.276 28 V C 0.761 176.850 176.094 -0.009 0.000 1.028 28 V CA -0.469 61.825 62.300 -0.010 0.000 0.860 28 V CB 1.661 33.478 31.823 -0.010 0.000 0.990 28 V HN 0.289 nan 8.190 nan 0.000 0.453 29 T N 5.597 120.145 114.554 -0.010 0.000 2.834 29 T HA 0.360 4.710 4.350 0.000 0.000 0.298 29 T C 0.080 174.773 174.700 -0.012 0.000 0.966 29 T CA -0.121 61.971 62.100 -0.013 0.000 1.141 29 T CB 0.831 69.689 68.868 -0.017 0.000 0.905 29 T HN 0.655 nan 8.240 nan 0.000 0.535 30 V N 0.999 120.905 119.914 -0.013 0.000 2.881 30 V HA 0.622 4.742 4.120 0.000 0.000 0.316 30 V C 1.276 177.342 176.094 -0.046 0.000 1.070 30 V CA -0.637 61.659 62.300 -0.006 0.000 0.976 30 V CB 1.300 33.133 31.823 0.018 0.000 1.038 30 V HN 0.872 nan 8.190 nan 0.000 0.446 31 T N -1.313 113.208 114.554 -0.054 0.000 3.085 31 T HA 0.165 4.515 4.350 0.000 0.000 0.263 31 T C 0.350 174.693 174.700 -0.594 0.000 1.127 31 T CA 1.210 63.163 62.100 -0.245 0.000 1.103 31 T CB -0.688 68.107 68.868 -0.122 0.000 0.921 31 T HN 0.960 nan 8.240 nan 0.000 0.510 32 H N -0.467 118.636 119.070 0.054 0.000 3.112 32 H HA 0.686 5.242 4.556 0.000 0.000 0.347 32 H C -0.828 174.519 175.328 0.030 0.000 1.188 32 H CA -0.480 55.596 56.048 0.047 0.000 1.240 32 H CB 1.559 31.354 29.762 0.054 0.000 1.920 32 H HN 0.400 nan 8.280 nan 0.000 0.535 33 A N 1.837 124.744 122.820 0.145 0.000 2.587 33 A HA 0.650 4.970 4.320 0.000 0.000 0.293 33 A C -1.481 176.146 177.584 0.071 0.000 1.087 33 A CA -0.752 51.334 52.037 0.081 0.000 0.692 33 A CB 2.254 21.282 19.000 0.046 0.000 1.291 33 A HN 0.602 nan 8.150 nan 0.000 0.407 34 Q N 1.225 121.057 119.800 0.053 0.000 2.394 34 Q HA 0.323 4.663 4.340 0.000 0.000 0.261 34 Q C -1.369 174.657 176.000 0.043 0.000 1.023 34 Q CA -0.586 55.246 55.803 0.049 0.000 0.720 34 Q CB 1.113 29.880 28.738 0.048 0.000 1.241 34 Q HN 0.779 nan 8.270 nan 0.000 0.483 35 D N 3.730 124.154 120.400 0.040 0.000 2.417 35 D HA 0.012 4.652 4.640 0.000 0.000 0.250 35 D C 0.542 176.875 176.300 0.055 0.000 1.166 35 D CA 0.064 54.086 54.000 0.036 0.000 0.881 35 D CB 0.737 41.556 40.800 0.032 0.000 1.164 35 D HN 0.701 nan 8.370 nan 0.000 0.467 36 I N 1.037 121.646 120.570 0.064 0.000 4.081 36 I HA 0.308 4.478 4.170 0.000 0.000 0.333 36 I C -0.252 175.965 176.117 0.166 0.000 1.413 36 I CA -0.624 60.749 61.300 0.123 0.000 1.110 36 I CB 0.229 38.329 38.000 0.166 0.000 1.082 36 I HN 0.109 nan 8.210 nan 0.000 0.402 37 L N 1.872 123.155 121.223 0.100 0.000 2.305 37 L HA 0.570 4.910 4.340 0.000 0.000 0.284 37 L C -0.141 176.797 176.870 0.113 0.000 1.013 37 L CA -0.359 54.549 54.840 0.112 0.000 0.819 37 L CB 1.377 43.451 42.059 0.024 0.000 1.227 37 L HN 0.084 nan 8.230 nan 0.000 0.417 38 E N 3.670 123.966 120.200 0.160 0.000 2.316 38 E HA 0.220 4.570 4.350 0.000 0.000 0.275 38 E C -0.283 176.413 176.600 0.160 0.000 1.029 38 E CA 0.556 57.045 56.400 0.149 0.000 0.871 38 E CB 0.903 30.703 29.700 0.167 0.000 1.022 38 E HN 0.598 nan 8.360 nan 0.000 0.418 39 K N 2.109 122.584 120.400 0.125 0.000 2.477 39 K HA 0.211 4.531 4.320 0.000 0.000 0.208 39 K C -0.572 176.112 176.600 0.140 0.000 1.117 39 K CA -0.026 56.336 56.287 0.125 0.000 1.039 39 K CB 1.137 33.685 32.500 0.080 0.000 0.937 39 K HN 0.405 nan 8.250 nan 0.000 0.570 40 T N 0.745 115.377 114.554 0.130 0.000 2.908 40 T HA 0.375 4.725 4.350 0.000 0.000 0.290 40 T C -0.935 173.854 174.700 0.148 0.000 1.034 40 T CA -0.771 61.385 62.100 0.093 0.000 1.010 40 T CB 1.370 70.252 68.868 0.023 0.000 1.068 40 T HN 0.342 nan 8.240 nan 0.000 0.481 41 H N -0.548 118.535 119.070 0.021 0.000 2.990 41 H HA 0.534 5.090 4.556 0.000 0.000 0.343 41 H C 0.603 175.926 175.328 -0.009 0.000 1.270 41 H CA -1.032 55.016 56.048 -0.000 0.000 1.118 41 H CB 0.600 30.362 29.762 -0.001 0.000 1.861 41 H HN 0.361 nan 8.280 nan 0.000 0.544 42 N N -0.007 118.693 118.700 0.001 0.000 2.457 42 N HA 0.061 4.801 4.740 0.000 0.000 0.180 42 N C 1.332 176.803 175.510 -0.065 0.000 1.050 42 N CA 0.791 53.805 53.050 -0.060 0.000 0.906 42 N CB -0.118 38.354 38.487 -0.024 0.000 0.968 42 N HN 1.212 nan 8.380 nan 0.000 0.445 43 G N -0.570 108.275 108.800 0.076 0.000 2.157 43 G HA2 -0.275 3.685 3.960 0.000 0.000 0.248 43 G HA3 -0.275 3.685 3.960 0.000 0.000 0.248 43 G C -0.346 174.607 174.900 0.089 0.000 0.979 43 G CA 0.442 45.610 45.100 0.113 0.000 0.650 43 G HN 0.563 nan 8.290 nan 0.000 0.529 44 K N -0.698 119.739 120.400 0.062 0.000 2.395 44 K HA 0.753 5.073 4.320 0.000 0.000 0.247 44 K C -0.296 176.307 176.600 0.005 0.000 0.973 44 K CA -1.062 55.227 56.287 0.004 0.000 0.828 44 K CB 1.959 34.427 32.500 -0.054 0.000 1.272 44 K HN 0.063 nan 8.250 nan 0.000 0.439 45 L N 1.762 122.986 121.223 0.003 0.000 2.305 45 L HA 0.379 4.719 4.340 0.000 0.000 0.281 45 L C -0.565 176.291 176.870 -0.023 0.000 1.085 45 L CA -0.425 54.456 54.840 0.068 0.000 0.813 45 L CB 0.716 42.863 42.059 0.146 0.000 1.157 45 L HN 0.649 nan 8.230 nan 0.000 0.436 46 c N 0.622 119.266 118.600 0.075 0.000 3.108 46 c HA 0.428 4.998 4.570 0.000 0.000 0.321 46 c C -0.109 174.084 174.090 0.172 0.000 1.357 46 c CA -1.129 55.193 56.329 -0.011 0.000 1.562 46 c CB 1.750 44.251 42.510 -0.015 0.000 2.003 46 c HN 0.716 nan 8.230 nan 0.000 0.460 47 D N 0.206 120.687 120.400 0.136 0.000 2.368 47 D HA 0.401 5.041 4.640 0.000 0.000 0.240 47 D C -0.663 175.732 176.300 0.159 0.000 1.169 47 D CA 0.164 54.264 54.000 0.166 0.000 0.906 47 D CB 0.399 41.273 40.800 0.123 0.000 1.187 47 D HN 0.360 nan 8.370 nan 0.000 0.435 48 L N 2.547 123.867 121.223 0.162 0.000 2.356 48 L HA 0.252 4.592 4.340 0.000 0.000 0.264 48 L C -1.052 175.859 176.870 0.069 0.000 1.029 48 L CA -0.309 54.612 54.840 0.135 0.000 0.897 48 L CB 0.363 42.551 42.059 0.215 0.000 1.256 48 L HN 0.348 nan 8.230 nan 0.000 0.444 49 D N 4.436 124.862 120.400 0.042 0.000 2.746 49 D HA -0.179 4.461 4.640 0.000 0.000 0.241 49 D C 1.150 177.462 176.300 0.021 0.000 1.140 49 D CA 1.461 55.474 54.000 0.021 0.000 0.707 49 D CB -0.835 39.971 40.800 0.011 0.000 1.034 49 D HN 1.107 nan 8.370 nan 0.000 0.423 50 G N -1.564 107.254 108.800 0.030 0.000 2.189 50 G HA2 -0.333 3.628 3.960 0.000 0.000 0.267 50 G HA3 -0.333 3.628 3.960 0.000 0.000 0.267 50 G C 0.430 175.345 174.900 0.026 0.000 0.975 50 G CA 0.397 45.514 45.100 0.028 0.000 0.644 50 G HN 0.719 nan 8.290 nan 0.000 0.537 51 V N 2.046 121.977 119.914 0.029 0.000 2.275 51 V HA 0.352 4.472 4.120 0.000 0.000 0.272 51 V C 0.853 176.956 176.094 0.015 0.000 1.028 51 V CA -0.733 61.571 62.300 0.006 0.000 0.810 51 V CB 1.364 33.179 31.823 -0.014 0.000 1.043 51 V HN 0.463 nan 8.190 nan 0.000 0.453 52 K N 7.372 127.772 120.400 0.000 0.000 2.485 52 K HA 0.125 4.446 4.320 0.000 0.000 0.277 52 K C -2.225 174.298 176.600 -0.127 0.000 0.990 52 K CA -0.859 55.415 56.287 -0.022 0.000 0.994 52 K CB 0.859 33.296 32.500 -0.105 0.000 0.906 52 K HN 0.351 nan 8.250 nan 0.000 0.488 53 P HA -0.022 nan 4.420 nan 0.000 0.274 53 P C -0.599 176.490 177.300 -0.351 0.000 1.231 53 P CA -0.551 62.220 63.100 -0.549 0.000 0.790 53 P CB 0.544 31.517 31.700 -1.211 0.000 0.951 54 L N 3.660 124.670 121.223 -0.355 0.000 2.454 54 L HA 0.204 4.544 4.340 0.000 0.000 0.284 54 L C -0.093 176.503 176.870 -0.457 0.000 1.139 54 L CA 0.125 54.699 54.840 -0.444 0.000 0.911 54 L CB -1.374 40.207 42.059 -0.797 0.000 1.262 54 L HN 0.212 nan 8.230 nan 0.000 0.453 55 I N 6.503 126.900 120.570 -0.288 0.000 2.268 55 I HA 0.048 4.218 4.170 0.000 0.000 0.290 55 I C 1.044 177.050 176.117 -0.185 0.000 1.125 55 I CA -0.243 60.938 61.300 -0.198 0.000 1.236 55 I CB 0.568 38.523 38.000 -0.076 0.000 1.469 55 I HN 0.629 nan 8.210 nan 0.000 0.512 56 L N 5.440 126.396 121.223 -0.445 0.000 2.757 56 L HA -0.149 4.191 4.340 0.000 0.000 0.243 56 L C 1.834 178.483 176.870 -0.370 0.000 1.182 56 L CA 0.585 54.932 54.840 -0.823 0.000 0.851 56 L CB -0.987 40.629 42.059 -0.739 0.000 0.989 56 L HN 0.682 nan 8.230 nan 0.000 0.457 57 R N 0.212 120.718 120.500 0.010 0.000 3.546 57 R HA -0.314 4.026 4.340 0.000 0.000 0.564 57 R C 0.764 177.081 176.300 0.027 0.000 0.241 57 R CA 2.262 58.414 56.100 0.087 0.000 1.740 57 R CB -0.750 29.669 30.300 0.200 0.000 0.853 57 R HN 0.269 nan 8.270 nan 0.000 0.621 58 D N -0.342 120.103 120.400 0.075 0.000 2.325 58 D HA 0.170 4.810 4.640 0.000 0.000 0.225 58 D C -0.344 175.980 176.300 0.040 0.000 1.096 58 D CA 0.290 54.319 54.000 0.047 0.000 0.844 58 D CB -0.136 40.699 40.800 0.058 0.000 0.925 58 D HN 0.170 nan 8.370 nan 0.000 0.513 59 c N 1.034 119.638 118.600 0.005 0.000 2.358 59 c HA 0.535 5.105 4.570 0.000 0.000 0.342 59 c C 0.972 175.017 174.090 -0.074 0.000 1.234 59 c CA -0.860 55.459 56.329 -0.017 0.000 1.969 59 c CB 1.060 43.545 42.510 -0.041 0.000 2.346 59 c HN 0.273 nan 8.230 nan 0.000 0.525 60 S N 1.789 117.491 115.700 0.003 0.000 2.687 60 S HA 0.424 4.894 4.470 0.000 0.000 0.283 60 S C 0.855 175.499 174.600 0.074 0.000 1.170 60 S CA -0.617 57.600 58.200 0.028 0.000 1.008 60 S CB 0.886 64.134 63.200 0.080 0.000 1.026 60 S HN 0.492 nan 8.310 nan 0.000 0.541 61 V N 1.930 121.903 119.914 0.099 0.000 2.231 61 V HA -0.267 3.854 4.120 0.000 0.000 0.248 61 V C 3.030 179.187 176.094 0.105 0.000 1.054 61 V CA 2.758 65.149 62.300 0.152 0.000 1.015 61 V CB -1.737 30.095 31.823 0.015 0.000 0.638 61 V HN 1.069 nan 8.190 nan 0.000 0.444 62 A N 0.202 123.094 122.820 0.119 0.000 1.896 62 A HA -0.263 4.057 4.320 0.000 0.000 0.220 62 A C 2.401 180.004 177.584 0.031 0.000 1.206 62 A CA 2.504 54.548 52.037 0.012 0.000 0.647 62 A CB -1.487 17.428 19.000 -0.140 0.000 0.828 62 A HN 0.640 nan 8.150 nan 0.000 0.455 63 G N -2.183 106.665 108.800 0.080 0.000 2.448 63 G HA2 -0.229 3.731 3.960 0.000 0.000 0.219 63 G HA3 -0.229 3.731 3.960 0.000 0.000 0.219 63 G C 1.326 176.329 174.900 0.171 0.000 1.127 63 G CA 1.252 46.427 45.100 0.126 0.000 0.766 63 G HN 0.815 nan 8.290 nan 0.000 0.552 64 W N 0.961 122.233 121.300 -0.045 0.000 2.481 64 W HA 0.246 4.906 4.660 0.000 0.000 0.293 64 W C 2.032 178.552 176.519 0.002 0.000 1.201 64 W CA 0.466 57.782 57.345 -0.047 0.000 1.328 64 W CB -0.518 28.816 29.460 -0.210 0.000 1.112 64 W HN 0.093 nan 8.180 nan 0.000 0.546 65 L N 0.798 121.750 121.223 -0.452 0.000 2.046 65 L HA -0.172 4.168 4.340 0.000 0.000 0.208 65 L C 2.262 179.032 176.870 -0.167 0.000 1.077 65 L CA 1.365 55.836 54.840 -0.615 0.000 0.747 65 L CB -0.924 40.792 42.059 -0.572 0.000 0.896 65 L HN -0.029 nan 8.230 nan 0.000 0.432 66 L N -0.157 120.960 121.223 -0.177 0.000 2.599 66 L HA 0.199 4.539 4.340 0.000 0.000 0.230 66 L C 1.152 178.003 176.870 -0.033 0.000 1.141 66 L CA 0.270 54.962 54.840 -0.247 0.000 0.877 66 L CB -0.838 40.770 42.059 -0.752 0.000 1.009 66 L HN 0.342 nan 8.230 nan 0.000 0.447 67 G N 1.608 110.437 108.800 0.048 0.000 2.359 67 G HA2 -0.330 3.630 3.960 0.000 0.000 0.298 67 G HA3 -0.330 3.630 3.960 0.000 0.000 0.298 67 G C 0.165 175.128 174.900 0.106 0.000 1.030 67 G CA 0.038 45.199 45.100 0.102 0.000 1.149 67 G HN 0.449 nan 8.290 nan 0.000 0.512 68 N N 0.846 119.635 118.700 0.147 0.000 2.225 68 N HA 0.003 4.743 4.740 0.000 0.000 0.257 68 N C -0.214 175.300 175.510 0.005 0.000 1.252 68 N CA -0.654 52.402 53.050 0.010 0.000 0.833 68 N CB 0.924 39.444 38.487 0.054 0.000 1.068 68 N HN 0.247 nan 8.380 nan 0.000 0.468 69 P HA -0.062 nan 4.420 nan 0.000 0.242 69 P C 0.880 178.255 177.300 0.126 0.000 1.197 69 P CA 0.779 63.878 63.100 -0.001 0.000 0.765 69 P CB 0.277 31.998 31.700 0.035 0.000 0.936 70 M N -1.722 117.941 119.600 0.104 0.000 2.465 70 M HA 0.079 4.559 4.480 0.000 0.000 0.249 70 M C 0.659 177.043 176.300 0.141 0.000 1.130 70 M CA 0.401 55.779 55.300 0.128 0.000 1.067 70 M CB -0.218 32.435 32.600 0.087 0.000 1.394 70 M HN -0.038 nan 8.290 nan 0.000 0.483 71 c N 1.390 120.086 118.600 0.160 0.000 2.306 71 c HA 0.160 4.730 4.570 0.000 0.000 0.341 71 c C 1.272 175.495 174.090 0.221 0.000 1.381 71 c CA -0.543 55.944 56.329 0.262 0.000 1.784 71 c CB -1.512 41.178 42.510 0.299 0.000 2.555 71 c HN 0.387 nan 8.230 nan 0.000 0.565 72 D N 1.075 121.531 120.400 0.094 0.000 2.269 72 D HA -0.115 4.525 4.640 0.000 0.000 0.208 72 D C 2.072 178.317 176.300 -0.091 0.000 0.963 72 D CA 0.762 54.773 54.000 0.019 0.000 0.864 72 D CB -0.076 40.733 40.800 0.014 0.000 0.936 72 D HN 0.662 nan 8.370 nan 0.000 0.505 73 E N -0.329 119.703 120.200 -0.280 0.000 2.233 73 E HA -0.206 4.144 4.350 0.000 0.000 0.199 73 E C 0.283 176.453 176.600 -0.717 0.000 1.004 73 E CA 0.990 56.993 56.400 -0.663 0.000 0.819 73 E CB -0.102 28.894 29.700 -1.173 0.000 0.738 73 E HN 0.307 nan 8.360 nan 0.000 0.478 74 F N 0.082 120.029 119.950 -0.004 0.000 2.772 74 F HA 0.286 4.813 4.527 0.000 0.000 0.302 74 F C 1.083 177.005 175.800 0.204 0.000 1.136 74 F CA -0.578 57.422 58.000 -0.000 0.000 1.322 74 F CB 0.367 39.234 39.000 -0.221 0.000 0.967 74 F HN -0.015 nan 8.300 nan 0.000 0.513 75 I N -0.595 120.104 120.570 0.215 0.000 2.394 75 I HA -0.113 4.057 4.170 0.000 0.000 0.251 75 I C 0.166 176.406 176.117 0.205 0.000 1.136 75 I CA 1.148 62.553 61.300 0.175 0.000 1.425 75 I CB -0.443 37.573 38.000 0.026 0.000 1.079 75 I HN 0.172 nan 8.210 nan 0.000 0.425 76 N N 0.967 119.789 118.700 0.203 0.000 2.542 76 N HA 0.403 5.143 4.740 0.000 0.000 0.288 76 N C -1.142 174.516 175.510 0.247 0.000 1.115 76 N CA -0.091 53.110 53.050 0.252 0.000 0.924 76 N CB 3.280 41.860 38.487 0.155 0.000 1.526 76 N HN -0.114 nan 8.380 nan 0.000 0.515 77 V N 0.582 120.711 119.914 0.358 0.000 2.823 77 V HA 0.738 4.858 4.120 0.000 0.000 0.312 77 V C -2.176 174.160 176.094 0.404 0.000 1.072 77 V CA -1.762 60.711 62.300 0.288 0.000 0.937 77 V CB 2.050 33.994 31.823 0.201 0.000 1.013 77 V HN 0.404 nan 8.190 nan 0.000 0.430 78 P HA 0.192 nan 4.420 nan 0.000 0.275 78 P C -0.255 176.878 177.300 -0.278 0.000 1.270 78 P CA -0.295 62.829 63.100 0.040 0.000 0.791 78 P CB 0.516 32.187 31.700 -0.047 0.000 1.089 79 E N 0.352 119.930 120.200 -1.037 0.000 2.481 79 E HA 0.070 4.420 4.350 0.000 0.000 0.263 79 E C -0.978 175.435 176.600 -0.312 0.000 0.992 79 E CA -0.342 55.507 56.400 -0.918 0.000 0.938 79 E CB 0.011 29.230 29.700 -0.802 0.000 0.933 79 E HN 0.443 nan 8.360 nan 0.000 0.453 80 W N 2.795 123.963 121.300 -0.220 0.000 2.761 80 W HA 0.513 5.174 4.660 0.000 0.000 0.340 80 W C 0.525 176.959 176.519 -0.142 0.000 1.072 80 W CA -0.372 56.854 57.345 -0.198 0.000 1.215 80 W CB 0.661 29.987 29.460 -0.224 0.000 1.420 80 W HN 0.527 nan 8.180 nan 0.000 0.519 81 S N 1.362 117.123 115.700 0.103 0.000 2.336 81 S HA 0.088 4.559 4.470 0.000 0.000 0.216 81 S C 0.142 174.941 174.600 0.332 0.000 1.032 81 S CA 1.165 59.453 58.200 0.147 0.000 0.973 81 S CB -0.910 62.409 63.200 0.198 0.000 0.888 81 S HN 0.761 nan 8.310 nan 0.000 0.455 82 Y N -0.652 119.759 120.300 0.186 0.000 2.609 82 Y HA 0.826 5.377 4.550 0.000 0.000 0.342 82 Y C -1.029 174.853 175.900 -0.030 0.000 1.058 82 Y CA -1.896 56.273 58.100 0.115 0.000 1.055 82 Y CB 0.919 39.388 38.460 0.015 0.000 1.292 82 Y HN 0.015 nan 8.280 nan 0.000 0.476 83 I N 2.339 122.855 120.570 -0.090 0.000 2.460 83 I HA 0.529 4.699 4.170 0.000 0.000 0.298 83 I C -0.890 175.154 176.117 -0.121 0.000 0.989 83 I CA -1.231 59.865 61.300 -0.339 0.000 1.173 83 I CB 1.899 39.603 38.000 -0.493 0.000 1.338 83 I HN 0.449 nan 8.210 nan 0.000 0.456 84 V N 5.272 125.077 119.914 -0.182 0.000 2.513 84 V HA 0.473 4.593 4.120 0.000 0.000 0.299 84 V C -0.317 175.685 176.094 -0.153 0.000 1.035 84 V CA -0.497 61.756 62.300 -0.078 0.000 0.889 84 V CB 1.789 33.604 31.823 -0.013 0.000 0.988 84 V HN 0.767 nan 8.190 nan 0.000 0.440 85 E N 3.183 123.317 120.200 -0.110 0.000 2.356 85 E HA 0.490 4.840 4.350 0.000 0.000 0.275 85 E C -1.091 175.471 176.600 -0.064 0.000 0.904 85 E CA -0.831 55.501 56.400 -0.114 0.000 0.757 85 E CB 2.371 31.999 29.700 -0.120 0.000 1.232 85 E HN 0.598 nan 8.360 nan 0.000 0.442 86 K N 0.803 121.174 120.400 -0.049 0.000 2.117 86 K HA 0.353 4.673 4.320 0.000 0.000 0.240 86 K C 0.739 177.330 176.600 -0.014 0.000 1.031 86 K CA 0.355 56.629 56.287 -0.023 0.000 0.909 86 K CB 0.832 33.326 32.500 -0.011 0.000 1.097 86 K HN 0.574 nan 8.250 nan 0.000 0.492 87 A N 1.272 124.090 122.820 -0.004 0.000 1.968 87 A HA -0.071 4.249 4.320 0.000 0.000 0.217 87 A C 0.522 178.113 177.584 0.011 0.000 1.169 87 A CA 1.279 53.318 52.037 0.003 0.000 0.638 87 A CB -0.052 18.952 19.000 0.007 0.000 0.812 87 A HN 0.676 nan 8.150 nan 0.000 0.446 88 N N 0.273 118.981 118.700 0.013 0.000 2.697 88 N HA 0.246 4.986 4.740 0.000 0.000 0.253 88 N C -3.162 172.361 175.510 0.022 0.000 1.604 88 N CA -0.678 52.385 53.050 0.021 0.000 0.772 88 N CB 0.952 39.452 38.487 0.021 0.000 1.267 88 N HN 0.121 nan 8.380 nan 0.000 0.510 89 P HA 0.020 nan 4.420 nan 0.000 0.268 89 P C 1.456 178.774 177.300 0.031 0.000 1.205 89 P CA -0.359 62.753 63.100 0.020 0.000 0.771 89 P CB 1.168 32.876 31.700 0.014 0.000 0.858 90 V N 0.810 120.742 119.914 0.031 0.000 2.719 90 V HA -0.015 4.106 4.120 0.000 0.000 0.252 90 V C 0.477 176.595 176.094 0.041 0.000 1.065 90 V CA 1.108 63.428 62.300 0.034 0.000 1.086 90 V CB -1.028 30.813 31.823 0.030 0.000 0.700 90 V HN 0.389 nan 8.190 nan 0.000 0.467 91 N N 2.049 120.778 118.700 0.048 0.000 3.034 91 N HA 0.226 4.966 4.740 0.000 0.000 0.265 91 N C -0.435 175.116 175.510 0.069 0.000 1.166 91 N CA -0.233 52.853 53.050 0.059 0.000 1.081 91 N CB 0.313 38.847 38.487 0.077 0.000 1.378 91 N HN 0.550 nan 8.380 nan 0.000 0.520 92 D N 0.350 120.791 120.400 0.070 0.000 2.494 92 D HA 0.255 4.895 4.640 0.000 0.000 0.256 92 D C -0.021 176.363 176.300 0.139 0.000 1.197 92 D CA -0.530 53.521 54.000 0.085 0.000 1.096 92 D CB 0.631 41.470 40.800 0.066 0.000 1.191 92 D HN -0.031 nan 8.370 nan 0.000 0.608 93 L N 2.130 123.453 121.223 0.166 0.000 2.838 93 L HA -0.045 4.295 4.340 0.000 0.000 0.287 93 L C 1.742 178.766 176.870 0.257 0.000 1.124 93 L CA 0.185 55.226 54.840 0.335 0.000 1.091 93 L CB -1.354 40.847 42.059 0.237 0.000 1.448 93 L HN 0.451 nan 8.230 nan 0.000 0.455 94 c N 1.683 120.341 118.600 0.098 0.000 2.432 94 c HA -0.168 4.402 4.570 0.000 0.000 0.277 94 c C 1.398 175.522 174.090 0.057 0.000 1.249 94 c CA -0.342 55.974 56.329 -0.023 0.000 1.725 94 c CB -1.119 41.276 42.510 -0.192 0.000 2.028 94 c HN 0.591 nan 8.230 nan 0.000 0.477 95 Y N 5.273 125.564 120.300 -0.014 0.000 2.436 95 Y HA 0.393 4.943 4.550 0.000 0.000 0.343 95 Y C -1.878 174.157 175.900 0.224 0.000 1.008 95 Y CA -2.683 55.500 58.100 0.138 0.000 1.241 95 Y CB 0.345 38.954 38.460 0.248 0.000 1.153 95 Y HN 0.256 nan 8.280 nan 0.000 0.521 96 P HA 0.222 nan 4.420 nan 0.000 0.267 96 P C 0.011 177.436 177.300 0.208 0.000 1.201 96 P CA 0.614 63.762 63.100 0.080 0.000 0.775 96 P CB 1.298 32.973 31.700 -0.041 0.000 0.854 97 G N 1.068 109.972 108.800 0.173 0.000 2.498 97 G HA2 0.227 4.187 3.960 0.000 0.000 0.181 97 G HA3 0.227 4.187 3.960 0.000 0.000 0.181 97 G C -1.985 172.975 174.900 0.101 0.000 1.169 97 G CA -0.433 44.759 45.100 0.154 0.000 0.992 97 G HN 0.470 nan 8.290 nan 0.000 0.490 98 D N -0.575 119.865 120.400 0.067 0.000 2.581 98 D HA 0.556 5.196 4.640 0.000 0.000 0.232 98 D C -1.602 174.712 176.300 0.023 0.000 1.143 98 D CA -0.221 53.797 54.000 0.029 0.000 0.881 98 D CB 2.869 43.665 40.800 -0.006 0.000 1.500 98 D HN 0.233 nan 8.370 nan 0.000 0.458 99 F N 1.049 120.893 119.950 -0.177 0.000 2.443 99 F HA 0.308 4.835 4.527 0.000 0.000 0.335 99 F C 0.083 175.788 175.800 -0.159 0.000 1.104 99 F CA -0.778 57.090 58.000 -0.220 0.000 1.013 99 F CB 1.379 40.056 39.000 -0.539 0.000 1.136 99 F HN 0.087 nan 8.300 nan 0.000 0.470 100 N N 3.387 122.196 118.700 0.181 0.000 2.421 100 N HA 0.215 4.955 4.740 0.000 0.000 0.285 100 N C -1.067 174.593 175.510 0.249 0.000 1.027 100 N CA -0.040 52.974 53.050 -0.060 0.000 0.918 100 N CB 0.651 38.669 38.487 -0.781 0.000 1.152 100 N HN 0.563 nan 8.380 nan 0.000 0.485 101 D N 1.738 122.264 120.400 0.210 0.000 2.723 101 D HA -0.253 4.387 4.640 0.000 0.000 0.236 101 D C 0.357 176.961 176.300 0.506 0.000 1.138 101 D CA 0.399 54.601 54.000 0.338 0.000 0.676 101 D CB -1.088 39.875 40.800 0.272 0.000 1.069 101 D HN 0.533 nan 8.370 nan 0.000 0.430 102 Y N 0.753 121.145 120.300 0.154 0.000 2.128 102 Y HA -0.207 4.344 4.550 0.000 0.000 0.284 102 Y C 2.000 177.827 175.900 -0.121 0.000 1.154 102 Y CA 2.346 60.379 58.100 -0.111 0.000 1.149 102 Y CB 0.012 38.403 38.460 -0.115 0.000 0.976 102 Y HN 0.082 nan 8.280 nan 0.000 0.505 103 E N -0.178 120.003 120.200 -0.033 0.000 2.072 103 E HA -0.124 4.226 4.350 0.000 0.000 0.190 103 E C 2.089 178.664 176.600 -0.042 0.000 0.982 103 E CA 1.202 57.516 56.400 -0.143 0.000 0.803 103 E CB -0.276 29.387 29.700 -0.061 0.000 0.755 103 E HN 0.323 nan 8.360 nan 0.000 0.453 104 E N 0.240 120.495 120.200 0.091 0.000 2.209 104 E HA -0.176 4.174 4.350 0.000 0.000 0.196 104 E C 1.963 178.677 176.600 0.190 0.000 0.993 104 E CA 0.553 57.068 56.400 0.192 0.000 0.819 104 E CB -0.095 29.787 29.700 0.303 0.000 0.745 104 E HN 0.175 nan 8.360 nan 0.000 0.477 105 L N 1.263 122.502 121.223 0.028 0.000 2.068 105 L HA -0.080 4.260 4.340 0.000 0.000 0.204 105 L C 1.952 178.633 176.870 -0.315 0.000 1.076 105 L CA 1.672 56.266 54.840 -0.411 0.000 0.753 105 L CB -0.203 41.328 42.059 -0.880 0.000 0.910 105 L HN -0.127 nan 8.230 nan 0.000 0.439 106 K N -1.330 118.873 120.400 -0.328 0.000 2.152 106 K HA -0.270 4.051 4.320 0.000 0.000 0.206 106 K C 2.115 178.644 176.600 -0.118 0.000 1.048 106 K CA 1.513 57.624 56.287 -0.293 0.000 0.933 106 K CB -0.460 31.795 32.500 -0.408 0.000 0.721 106 K HN 0.428 nan 8.250 nan 0.000 0.447 107 H N 0.905 119.891 119.070 -0.139 0.000 2.352 107 H HA -0.100 4.456 4.556 0.000 0.000 0.299 107 H C 1.734 177.036 175.328 -0.044 0.000 1.097 107 H CA 1.299 57.307 56.048 -0.067 0.000 1.311 107 H CB -0.029 29.720 29.762 -0.023 0.000 1.377 107 H HN -0.032 nan 8.280 nan 0.000 0.504 108 L N 0.257 121.425 121.223 -0.092 0.000 2.046 108 L HA -0.143 4.198 4.340 0.000 0.000 0.208 108 L C 2.490 179.302 176.870 -0.097 0.000 1.077 108 L CA 1.292 56.066 54.840 -0.110 0.000 0.747 108 L CB -1.092 40.925 42.059 -0.070 0.000 0.896 108 L HN 0.401 nan 8.230 nan 0.000 0.432 109 L N -0.630 120.543 121.223 -0.083 0.000 2.261 109 L HA -0.238 4.103 4.340 0.000 0.000 0.216 109 L C 2.507 179.375 176.870 -0.004 0.000 1.114 109 L CA 1.507 56.335 54.840 -0.020 0.000 0.777 109 L CB -0.470 41.560 42.059 -0.048 0.000 0.910 109 L HN 0.496 nan 8.230 nan 0.000 0.440 110 S N -0.384 115.268 115.700 -0.080 0.000 2.515 110 S HA -0.103 4.367 4.470 0.000 0.000 0.231 110 S C 1.636 176.195 174.600 -0.068 0.000 0.987 110 S CA 0.393 58.550 58.200 -0.071 0.000 0.936 110 S CB -0.065 63.064 63.200 -0.119 0.000 0.766 110 S HN 0.476 nan 8.310 nan 0.000 0.528 111 R N 0.028 120.473 120.500 -0.092 0.000 2.543 111 R HA 0.490 4.830 4.340 0.000 0.000 0.323 111 R C -0.644 175.622 176.300 -0.058 0.000 1.002 111 R CA -0.060 55.993 56.100 -0.077 0.000 1.106 111 R CB 0.407 30.641 30.300 -0.111 0.000 1.280 111 R HN 0.417 nan 8.270 nan 0.000 0.549 112 I N 0.008 120.558 120.570 -0.032 0.000 2.509 112 I HA 0.221 4.391 4.170 0.000 0.000 0.293 112 I C 0.114 176.097 176.117 -0.224 0.000 1.020 112 I CA -0.590 60.640 61.300 -0.118 0.000 1.088 112 I CB 2.261 40.169 38.000 -0.154 0.000 1.267 112 I HN -0.043 nan 8.210 nan 0.000 0.430 113 N N 1.597 119.926 118.700 -0.618 0.000 2.273 113 N HA 0.143 4.883 4.740 0.000 0.000 0.192 113 N C -0.428 173.924 175.510 -1.929 0.000 1.132 113 N CA 0.092 52.380 53.050 -1.270 0.000 0.887 113 N CB 0.543 38.640 38.487 -0.650 0.000 1.048 113 N HN 0.489 nan 8.380 nan 0.000 0.490 114 H N -0.536 117.730 119.070 -1.340 0.000 3.083 114 H HA 0.218 4.774 4.556 0.000 0.000 0.339 114 H C -1.310 173.797 175.328 -0.369 0.000 1.020 114 H CA -0.677 54.812 56.048 -0.931 0.000 1.360 114 H CB 0.801 30.293 29.762 -0.451 0.000 1.811 114 H HN -0.172 nan 8.280 nan 0.000 0.493 115 F N 1.968 121.951 119.950 0.054 0.000 2.399 115 F HA 0.330 4.857 4.527 0.000 0.000 0.328 115 F C 0.411 176.117 175.800 -0.157 0.000 1.084 115 F CA -0.423 57.639 58.000 0.103 0.000 1.053 115 F CB 1.451 40.675 39.000 0.374 0.000 1.209 115 F HN 0.463 nan 8.300 nan 0.000 0.502 116 E N 1.990 122.314 120.200 0.207 0.000 2.265 116 E HA 0.184 4.534 4.350 0.000 0.000 0.262 116 E C -1.259 175.421 176.600 0.134 0.000 0.889 116 E CA -0.787 55.664 56.400 0.086 0.000 0.789 116 E CB 1.796 31.481 29.700 -0.025 0.000 1.221 116 E HN 0.526 nan 8.360 nan 0.000 0.414 117 K N 4.686 125.144 120.400 0.097 0.000 2.227 117 K HA 0.374 4.694 4.320 0.000 0.000 0.280 117 K C -0.614 175.989 176.600 0.005 0.000 1.041 117 K CA -0.407 55.834 56.287 -0.076 0.000 0.905 117 K CB 0.380 32.724 32.500 -0.260 0.000 1.068 117 K HN 0.427 nan 8.250 nan 0.000 0.470 118 I N 0.123 120.705 120.570 0.020 0.000 2.647 118 I HA 0.308 4.478 4.170 0.000 0.000 0.295 118 I C -0.678 175.461 176.117 0.037 0.000 1.078 118 I CA -0.961 60.382 61.300 0.070 0.000 1.048 118 I CB 1.939 39.970 38.000 0.050 0.000 1.239 118 I HN 0.561 nan 8.210 nan 0.000 0.421 119 Q N 3.797 123.594 119.800 -0.005 0.000 2.311 119 Q HA 0.330 4.670 4.340 0.000 0.000 0.272 119 Q C 0.342 176.206 176.000 -0.227 0.000 1.012 119 Q CA 0.301 55.951 55.803 -0.255 0.000 0.891 119 Q CB 0.940 29.530 28.738 -0.246 0.000 1.201 119 Q HN 0.894 nan 8.270 nan 0.000 0.391 120 I N 0.946 121.317 120.570 -0.331 0.000 3.971 120 I HA 0.304 4.474 4.170 0.000 0.000 0.303 120 I C 0.071 176.081 176.117 -0.177 0.000 1.233 120 I CA -0.069 60.989 61.300 -0.403 0.000 1.346 120 I CB 0.677 38.165 38.000 -0.853 0.000 1.273 120 I HN 0.362 nan 8.210 nan 0.000 0.448 121 I N 3.335 123.803 120.570 -0.170 0.000 2.542 121 I HA 0.450 4.620 4.170 0.000 0.000 0.278 121 I C -2.648 173.384 176.117 -0.142 0.000 1.069 121 I CA -1.859 59.365 61.300 -0.127 0.000 1.100 121 I CB 1.570 39.559 38.000 -0.018 0.000 1.204 121 I HN -0.145 nan 8.210 nan 0.000 0.470 122 P HA 0.084 nan 4.420 nan 0.000 0.269 122 P C 0.498 177.790 177.300 -0.012 0.000 1.215 122 P CA -0.258 62.766 63.100 -0.127 0.000 0.780 122 P CB 1.128 32.760 31.700 -0.113 0.000 0.898 123 K N 1.314 121.758 120.400 0.073 0.000 2.062 123 K HA -0.117 4.203 4.320 0.000 0.000 0.205 123 K C 2.060 178.808 176.600 0.247 0.000 1.051 123 K CA 1.759 58.185 56.287 0.232 0.000 0.941 123 K CB -0.381 32.215 32.500 0.159 0.000 0.719 123 K HN 0.553 nan 8.250 nan 0.000 0.440 124 S N 0.085 115.848 115.700 0.106 0.000 2.374 124 S HA -0.193 4.277 4.470 0.000 0.000 0.227 124 S C 1.972 176.595 174.600 0.039 0.000 1.037 124 S CA 1.829 60.073 58.200 0.074 0.000 1.024 124 S CB -0.674 62.543 63.200 0.029 0.000 0.861 124 S HN 0.267 nan 8.310 nan 0.000 0.456 125 S N 0.277 115.927 115.700 -0.083 0.000 2.547 125 S HA -0.071 4.399 4.470 0.000 0.000 0.255 125 S C -0.374 174.032 174.600 -0.324 0.000 0.977 125 S CA 0.365 58.413 58.200 -0.253 0.000 0.960 125 S CB -0.674 62.280 63.200 -0.411 0.000 0.746 125 S HN 0.685 nan 8.310 nan 0.000 0.532 126 W N 1.385 122.694 121.300 0.015 0.000 2.311 126 W HA 0.466 5.127 4.660 0.000 0.000 0.317 126 W C 1.302 177.842 176.519 0.036 0.000 1.065 126 W CA -0.805 56.562 57.345 0.037 0.000 1.364 126 W CB 0.552 30.036 29.460 0.041 0.000 1.233 126 W HN -0.045 nan 8.180 nan 0.000 0.409 127 S N 1.216 117.037 115.700 0.201 0.000 2.377 127 S HA -0.118 4.352 4.470 0.000 0.000 0.223 127 S C 1.368 176.017 174.600 0.082 0.000 1.030 127 S CA 1.095 59.358 58.200 0.105 0.000 0.970 127 S CB -0.012 63.221 63.200 0.054 0.000 0.830 127 S HN 0.455 nan 8.310 nan 0.000 0.473 128 S N 0.371 116.134 115.700 0.105 0.000 2.593 128 S HA 0.342 4.812 4.470 0.000 0.000 0.236 128 S C -0.606 173.709 174.600 -0.474 0.000 0.991 128 S CA -0.417 57.701 58.200 -0.137 0.000 0.963 128 S CB 0.194 63.288 63.200 -0.176 0.000 0.865 128 S HN 0.487 nan 8.310 nan 0.000 0.488 129 H N 0.557 119.602 119.070 -0.042 0.000 2.974 129 H HA 0.544 5.100 4.556 0.000 0.000 0.366 129 H C -0.919 174.354 175.328 -0.093 0.000 1.155 129 H CA -0.729 55.221 56.048 -0.164 0.000 1.186 129 H CB 0.942 30.495 29.762 -0.347 0.000 1.799 129 H HN -0.004 nan 8.280 nan 0.000 0.541 130 E N 0.802 120.995 120.200 -0.012 0.000 2.249 130 E HA 0.620 4.970 4.350 0.000 0.000 0.280 130 E C -0.372 176.174 176.600 -0.088 0.000 1.016 130 E CA -0.276 56.102 56.400 -0.036 0.000 0.830 130 E CB 1.014 30.676 29.700 -0.063 0.000 1.081 130 E HN 0.733 nan 8.360 nan 0.000 0.395 131 A N 2.797 125.580 122.820 -0.061 0.000 2.603 131 A HA 0.206 4.526 4.320 0.000 0.000 0.277 131 A C 0.617 178.173 177.584 -0.047 0.000 1.158 131 A CA -0.263 51.719 52.037 -0.092 0.000 0.962 131 A CB 0.449 19.420 19.000 -0.047 0.000 1.189 131 A HN 0.414 nan 8.150 nan 0.000 0.552 132 S N -0.415 115.253 115.700 -0.054 0.000 2.629 132 S HA 0.323 4.793 4.470 0.000 0.000 0.236 132 S C 0.933 175.483 174.600 -0.084 0.000 1.010 132 S CA -0.129 58.050 58.200 -0.036 0.000 0.981 132 S CB 0.052 63.248 63.200 -0.006 0.000 0.919 132 S HN 0.473 nan 8.310 nan 0.000 0.514 133 L N 0.401 121.529 121.223 -0.158 0.000 2.672 133 L HA 0.316 4.656 4.340 0.000 0.000 0.236 133 L C 1.418 178.054 176.870 -0.390 0.000 1.092 133 L CA 0.024 54.730 54.840 -0.224 0.000 0.887 133 L CB -0.047 41.883 42.059 -0.217 0.000 1.168 133 L HN 0.297 nan 8.230 nan 0.000 0.502 134 G N 2.205 110.719 108.800 -0.477 0.000 2.916 134 G HA2 0.360 4.320 3.960 0.000 0.000 0.280 134 G HA3 0.360 4.320 3.960 0.000 0.000 0.280 134 G C -0.077 174.562 174.900 -0.436 0.000 0.758 134 G CA 0.092 44.696 45.100 -0.826 0.000 1.993 134 G HN 0.043 nan 8.290 nan 0.000 0.564 135 V N -1.234 118.483 119.914 -0.328 0.000 3.102 135 V HA 0.934 5.054 4.120 0.000 0.000 0.312 135 V C -0.322 175.802 176.094 0.051 0.000 1.135 135 V CA -1.198 61.084 62.300 -0.030 0.000 1.022 135 V CB 1.917 33.756 31.823 0.027 0.000 1.056 135 V HN 0.384 nan 8.190 nan 0.000 0.436 136 S N 0.303 116.139 115.700 0.227 0.000 2.541 136 S HA 0.502 4.972 4.470 0.000 0.000 0.280 136 S C 0.806 175.529 174.600 0.206 0.000 1.112 136 S CA 0.117 58.488 58.200 0.286 0.000 0.925 136 S CB 2.024 65.550 63.200 0.545 0.000 1.067 136 S HN 1.916 nan 8.310 nan 0.000 0.479 137 S N 3.001 118.791 115.700 0.150 0.000 2.603 137 S HA 0.102 4.572 4.470 0.000 0.000 0.229 137 S C 1.633 176.291 174.600 0.097 0.000 0.972 137 S CA 0.527 58.789 58.200 0.102 0.000 0.935 137 S CB -0.327 62.913 63.200 0.067 0.000 0.769 137 S HN 0.923 nan 8.310 nan 0.000 0.536 138 A N 0.357 123.256 122.820 0.132 0.000 1.970 138 A HA 0.161 4.481 4.320 0.000 0.000 0.216 138 A C 1.391 179.017 177.584 0.070 0.000 1.170 138 A CA 0.640 52.731 52.037 0.090 0.000 0.645 138 A CB -0.717 18.332 19.000 0.082 0.000 0.816 138 A HN 0.659 nan 8.150 nan 0.000 0.447 139 c N 1.950 120.611 118.600 0.102 0.000 2.572 139 c HA 0.356 4.926 4.570 0.000 0.000 0.428 139 c C -2.458 171.672 174.090 0.067 0.000 1.269 139 c CA -1.673 54.664 56.329 0.015 0.000 1.640 139 c CB -0.726 41.734 42.510 -0.084 0.000 1.977 139 c HN 0.398 nan 8.230 nan 0.000 0.571 140 P HA 0.115 nan 4.420 nan 0.000 0.279 140 P C -1.130 176.256 177.300 0.143 0.000 1.239 140 P CA 0.111 63.266 63.100 0.092 0.000 0.789 140 P CB 0.962 32.693 31.700 0.052 0.000 0.933 141 Y N 2.597 122.909 120.300 0.021 0.000 2.331 141 Y HA 0.210 4.760 4.550 0.000 0.000 0.334 141 Y C 0.938 176.848 175.900 0.017 0.000 0.960 141 Y CA -0.128 57.982 58.100 0.017 0.000 1.130 141 Y CB 1.372 39.846 38.460 0.023 0.000 1.164 141 Y HN 0.548 nan 8.280 nan 0.000 0.458 142 Q N 4.343 123.782 119.800 -0.602 0.000 2.468 142 Q HA -0.287 4.053 4.340 0.000 0.000 0.256 142 Q C 1.036 176.919 176.000 -0.195 0.000 0.984 142 Q CA 1.303 56.814 55.803 -0.487 0.000 1.110 142 Q CB -1.492 26.863 28.738 -0.638 0.000 1.527 142 Q HN 1.391 nan 8.270 nan 0.000 0.535 143 G N -0.587 108.147 108.800 -0.109 0.000 2.254 143 G HA2 -0.301 3.659 3.960 0.000 0.000 0.225 143 G HA3 -0.301 3.659 3.960 0.000 0.000 0.225 143 G C 0.069 174.963 174.900 -0.009 0.000 1.003 143 G CA 0.237 45.309 45.100 -0.047 0.000 0.622 143 G HN 0.208 nan 8.290 nan 0.000 0.507 144 K N 1.651 122.054 120.400 0.006 0.000 2.201 144 K HA 0.576 4.896 4.320 0.000 0.000 0.278 144 K C 0.339 176.985 176.600 0.076 0.000 1.027 144 K CA -0.175 56.137 56.287 0.042 0.000 0.909 144 K CB 1.227 33.762 32.500 0.058 0.000 1.062 144 K HN 0.153 nan 8.250 nan 0.000 0.465 145 S N 1.506 117.247 115.700 0.069 0.000 2.563 145 S HA -0.018 4.452 4.470 0.000 0.000 0.294 145 S C 0.228 174.900 174.600 0.120 0.000 1.279 145 S CA -0.064 58.190 58.200 0.090 0.000 1.069 145 S CB 0.449 63.691 63.200 0.070 0.000 0.828 145 S HN 0.677 nan 8.310 nan 0.000 0.497 146 S N 2.009 117.804 115.700 0.158 0.000 3.331 146 S HA 0.900 5.370 4.470 0.000 0.000 0.316 146 S C -1.538 173.235 174.600 0.288 0.000 1.104 146 S CA -0.637 57.677 58.200 0.189 0.000 0.977 146 S CB 0.862 64.173 63.200 0.185 0.000 1.370 146 S HN 0.570 nan 8.310 nan 0.000 0.731 147 F N -0.220 119.741 119.950 0.019 0.000 2.769 147 F HA 0.460 4.987 4.527 0.000 0.000 0.313 147 F C -1.793 174.001 175.800 -0.011 0.000 1.146 147 F CA -1.426 56.565 58.000 -0.015 0.000 0.934 147 F CB 0.491 39.565 39.000 0.124 0.000 1.283 147 F HN 0.637 nan 8.300 nan 0.000 0.443 148 F N 4.784 124.243 119.950 -0.818 0.000 2.460 148 F HA 0.006 4.533 4.527 0.000 0.000 0.413 148 F C 1.642 177.321 175.800 -0.201 0.000 0.967 148 F CA 0.495 58.152 58.000 -0.572 0.000 1.122 148 F CB 0.274 38.780 39.000 -0.824 0.000 0.927 148 F HN 0.341 nan 8.300 nan 0.000 0.527 149 R N 1.842 122.380 120.500 0.062 0.000 2.316 149 R HA -0.059 4.281 4.340 0.000 0.000 0.202 149 R C 0.582 176.973 176.300 0.150 0.000 1.029 149 R CA 0.555 56.706 56.100 0.085 0.000 1.018 149 R CB -0.135 30.161 30.300 -0.007 0.000 0.888 149 R HN 0.573 nan 8.270 nan 0.000 0.471 150 N N 0.081 118.860 118.700 0.131 0.000 2.184 150 N HA 0.042 4.782 4.740 0.000 0.000 0.206 150 N C -0.130 175.486 175.510 0.177 0.000 1.151 150 N CA 0.222 53.389 53.050 0.196 0.000 0.878 150 N CB 1.293 39.802 38.487 0.036 0.000 1.014 150 N HN -0.006 nan 8.380 nan 0.000 0.512 151 V N -2.757 117.259 119.914 0.170 0.000 3.007 151 V HA 0.695 4.815 4.120 0.000 0.000 0.311 151 V C -0.383 175.858 176.094 0.246 0.000 1.120 151 V CA -0.984 61.408 62.300 0.153 0.000 0.980 151 V CB 2.324 34.232 31.823 0.141 0.000 1.033 151 V HN -0.301 nan 8.190 nan 0.000 0.429 152 V N 2.202 122.199 119.914 0.138 0.000 2.444 152 V HA 0.337 4.457 4.120 0.000 0.000 0.294 152 V C -0.807 175.326 176.094 0.065 0.000 1.022 152 V CA -0.262 62.110 62.300 0.120 0.000 0.850 152 V CB 1.763 33.596 31.823 0.016 0.000 0.992 152 V HN 1.012 nan 8.190 nan 0.000 0.426 153 W N 7.259 128.460 121.300 -0.166 0.000 2.110 153 W HA 0.410 5.070 4.660 0.000 0.000 0.450 153 W C -0.236 176.133 176.519 -0.250 0.000 0.893 153 W CA -1.465 55.682 57.345 -0.329 0.000 1.688 153 W CB -0.270 28.736 29.460 -0.757 0.000 1.779 153 W HN 0.460 nan 8.180 nan 0.000 0.300 154 L N 6.920 128.169 121.223 0.044 0.000 2.499 154 L HA 0.080 4.421 4.340 0.000 0.000 0.273 154 L C 0.558 177.511 176.870 0.138 0.000 1.195 154 L CA 0.170 54.958 54.840 -0.087 0.000 0.882 154 L CB 0.163 42.040 42.059 -0.303 0.000 1.133 154 L HN 0.050 nan 8.230 nan 0.000 0.483 155 I N 3.252 123.818 120.570 -0.007 0.000 2.569 155 I HA 0.238 4.408 4.170 0.000 0.000 0.296 155 I C 0.095 176.269 176.117 0.094 0.000 1.028 155 I CA -0.934 60.364 61.300 -0.003 0.000 1.082 155 I CB 1.873 39.718 38.000 -0.258 0.000 1.264 155 I HN 0.655 nan 8.210 nan 0.000 0.429 156 K N 4.737 125.268 120.400 0.218 0.000 2.591 156 K HA 0.015 4.335 4.320 0.000 0.000 0.280 156 K C -0.583 176.004 176.600 -0.022 0.000 0.964 156 K CA 0.288 56.663 56.287 0.148 0.000 1.014 156 K CB 1.079 33.681 32.500 0.170 0.000 0.877 156 K HN 0.561 nan 8.250 nan 0.000 0.502 157 K N 1.934 122.283 120.400 -0.084 0.000 2.316 157 K HA 0.055 4.375 4.320 0.000 0.000 0.251 157 K C -0.275 176.280 176.600 -0.075 0.000 0.934 157 K CA -0.769 55.462 56.287 -0.095 0.000 0.802 157 K CB 1.154 33.573 32.500 -0.136 0.000 1.171 157 K HN 0.804 nan 8.250 nan 0.000 0.426 158 N N 1.297 119.963 118.700 -0.057 0.000 2.608 158 N HA -0.264 4.476 4.740 0.000 0.000 0.246 158 N C -1.062 174.427 175.510 -0.034 0.000 1.162 158 N CA 1.712 54.737 53.050 -0.043 0.000 0.736 158 N CB -0.777 37.686 38.487 -0.040 0.000 1.078 158 N HN 0.699 nan 8.380 nan 0.000 0.554 159 S N -4.154 111.527 115.700 -0.030 0.000 3.305 159 S HA -0.131 4.339 4.470 0.000 0.000 0.279 159 S C -0.169 174.433 174.600 0.004 0.000 1.292 159 S CA 0.917 59.109 58.200 -0.013 0.000 0.914 159 S CB -1.526 61.666 63.200 -0.013 0.000 1.125 159 S HN 0.607 nan 8.310 nan 0.000 0.668 160 T N 0.785 115.336 114.554 -0.006 0.000 2.893 160 T HA 0.590 4.940 4.350 0.000 0.000 0.291 160 T C -1.022 173.695 174.700 0.029 0.000 1.028 160 T CA -0.473 61.637 62.100 0.016 0.000 0.995 160 T CB 1.879 70.737 68.868 -0.016 0.000 1.051 160 T HN 0.249 nan 8.240 nan 0.000 0.470 161 Y N 3.917 124.204 120.300 -0.021 0.000 2.686 161 Y HA 0.365 4.915 4.550 0.000 0.000 0.331 161 Y C -2.462 173.465 175.900 0.045 0.000 0.996 161 Y CA -2.498 55.614 58.100 0.019 0.000 1.293 161 Y CB 1.249 39.791 38.460 0.136 0.000 1.092 161 Y HN 0.381 nan 8.280 nan 0.000 0.524 162 P HA 0.068 nan 4.420 nan 0.000 0.275 162 P C -0.266 177.200 177.300 0.277 0.000 1.227 162 P CA -0.094 63.059 63.100 0.087 0.000 0.781 162 P CB 1.158 32.824 31.700 -0.058 0.000 0.906 163 T N 3.585 118.261 114.554 0.203 0.000 2.849 163 T HA 0.038 4.388 4.350 0.000 0.000 0.289 163 T C 0.826 175.630 174.700 0.173 0.000 1.010 163 T CA 0.589 62.791 62.100 0.170 0.000 1.161 163 T CB -0.490 68.438 68.868 0.100 0.000 0.989 163 T HN 0.213 nan 8.240 nan 0.000 0.523 164 I N 3.689 124.337 120.570 0.130 0.000 2.428 164 I HA 0.335 4.505 4.170 0.000 0.000 0.289 164 I C 0.605 176.754 176.117 0.052 0.000 1.019 164 I CA -0.079 61.275 61.300 0.090 0.000 1.351 164 I CB 0.981 38.982 38.000 0.001 0.000 1.412 164 I HN 0.440 nan 8.210 nan 0.000 0.513 165 K N 6.031 126.477 120.400 0.075 0.000 2.740 165 K HA 0.402 4.722 4.320 0.000 0.000 0.246 165 K C -1.233 175.392 176.600 0.043 0.000 1.021 165 K CA -0.666 55.648 56.287 0.044 0.000 1.021 165 K CB 0.671 33.193 32.500 0.036 0.000 1.233 165 K HN 0.443 nan 8.250 nan 0.000 0.497 166 R N 0.610 121.150 120.500 0.067 0.000 2.912 166 R HA 0.573 4.913 4.340 0.000 0.000 0.262 166 R C -1.072 175.271 176.300 0.072 0.000 1.057 166 R CA -1.071 55.069 56.100 0.067 0.000 0.981 166 R CB 1.938 32.300 30.300 0.104 0.000 1.201 166 R HN 0.451 nan 8.270 nan 0.000 0.484 167 S N 0.520 116.257 115.700 0.062 0.000 2.592 167 S HA 0.396 4.866 4.470 0.000 0.000 0.275 167 S C -2.045 172.605 174.600 0.082 0.000 1.169 167 S CA -0.660 57.560 58.200 0.032 0.000 0.958 167 S CB 0.645 63.833 63.200 -0.019 0.000 1.095 167 S HN 0.493 nan 8.310 nan 0.000 0.471 168 Y N 4.822 125.101 120.300 -0.034 0.000 2.364 168 Y HA 0.606 5.156 4.550 0.000 0.000 0.340 168 Y C -0.359 175.525 175.900 -0.026 0.000 0.975 168 Y CA -0.679 57.410 58.100 -0.017 0.000 1.089 168 Y CB 1.291 39.762 38.460 0.018 0.000 1.192 168 Y HN 0.699 nan 8.280 nan 0.000 0.454 169 N N 4.932 123.146 118.700 -0.811 0.000 2.392 169 N HA 0.091 4.831 4.740 0.000 0.000 0.283 169 N C -1.385 173.651 175.510 -0.791 0.000 1.003 169 N CA -0.343 52.368 53.050 -0.566 0.000 0.892 169 N CB 0.911 39.192 38.487 -0.344 0.000 1.193 169 N HN 0.751 nan 8.380 nan 0.000 0.487 170 N N 2.354 120.892 118.700 -0.270 0.000 2.400 170 N HA -0.004 4.736 4.740 0.000 0.000 0.267 170 N C -0.124 175.358 175.510 -0.046 0.000 1.208 170 N CA 0.148 53.192 53.050 -0.010 0.000 0.951 170 N CB 0.094 38.654 38.487 0.121 0.000 1.227 170 N HN 0.494 nan 8.380 nan 0.000 0.488 171 T N -0.081 114.445 114.554 -0.048 0.000 3.258 171 T HA 0.303 4.653 4.350 0.000 0.000 0.259 171 T C -0.220 174.497 174.700 0.029 0.000 0.963 171 T CA -0.807 61.277 62.100 -0.026 0.000 0.919 171 T CB -0.649 68.186 68.868 -0.055 0.000 1.110 171 T HN 0.363 nan 8.240 nan 0.000 0.550 172 N N 1.129 119.865 118.700 0.059 0.000 2.265 172 N HA 0.259 4.999 4.740 0.000 0.000 0.300 172 N C -0.370 175.177 175.510 0.060 0.000 1.148 172 N CA -0.771 52.319 53.050 0.067 0.000 0.772 172 N CB 1.901 40.444 38.487 0.094 0.000 1.434 172 N HN 0.059 nan 8.380 nan 0.000 0.481 173 Q N -0.110 119.721 119.800 0.052 0.000 2.322 173 Q HA 0.148 4.488 4.340 0.000 0.000 0.203 173 Q C -0.709 175.325 176.000 0.058 0.000 0.923 173 Q CA 0.513 56.344 55.803 0.047 0.000 0.949 173 Q CB -0.126 28.634 28.738 0.036 0.000 1.039 173 Q HN 0.527 nan 8.270 nan 0.000 0.496 174 E N 0.807 121.051 120.200 0.073 0.000 2.283 174 E HA 0.205 4.555 4.350 0.000 0.000 0.271 174 E C -0.708 175.954 176.600 0.103 0.000 1.031 174 E CA -0.635 55.817 56.400 0.086 0.000 0.868 174 E CB 0.666 30.424 29.700 0.097 0.000 1.094 174 E HN 0.019 nan 8.360 nan 0.000 0.401 175 D N 0.757 121.223 120.400 0.110 0.000 2.449 175 D HA 0.153 4.793 4.640 0.000 0.000 0.236 175 D C -0.753 175.641 176.300 0.157 0.000 1.149 175 D CA 0.103 54.183 54.000 0.133 0.000 0.878 175 D CB 0.430 41.312 40.800 0.137 0.000 1.198 175 D HN 0.124 nan 8.370 nan 0.000 0.446 176 L N 2.654 123.980 121.223 0.171 0.000 2.381 176 L HA 0.382 4.722 4.340 0.000 0.000 0.274 176 L C -1.432 175.551 176.870 0.188 0.000 0.988 176 L CA -0.902 54.040 54.840 0.171 0.000 0.824 176 L CB 1.602 43.761 42.059 0.167 0.000 1.263 176 L HN 0.250 nan 8.230 nan 0.000 0.410 177 L N 5.827 127.145 121.223 0.159 0.000 2.319 177 L HA 0.600 4.940 4.340 0.000 0.000 0.280 177 L C -0.978 176.007 176.870 0.190 0.000 1.099 177 L CA 0.252 55.192 54.840 0.166 0.000 0.828 177 L CB 1.269 43.336 42.059 0.014 0.000 1.150 177 L HN 0.480 nan 8.230 nan 0.000 0.442 178 V N 6.791 126.895 119.914 0.317 0.000 2.531 178 V HA 0.480 4.600 4.120 0.000 0.000 0.301 178 V C -0.433 175.983 176.094 0.537 0.000 1.034 178 V CA -0.510 62.023 62.300 0.388 0.000 0.865 178 V CB 1.862 33.936 31.823 0.418 0.000 0.995 178 V HN 0.595 nan 8.190 nan 0.000 0.424 179 L N 5.595 127.083 121.223 0.442 0.000 2.356 179 L HA 0.754 5.094 4.340 0.000 0.000 0.277 179 L C -0.834 176.290 176.870 0.423 0.000 0.996 179 L CA -0.282 54.756 54.840 0.329 0.000 0.822 179 L CB 1.707 43.837 42.059 0.119 0.000 1.256 179 L HN 0.857 nan 8.230 nan 0.000 0.413 180 W N 2.417 123.823 121.300 0.177 0.000 3.042 180 W HA 0.927 5.587 4.660 0.000 0.000 0.342 180 W C -0.698 175.861 176.519 0.067 0.000 1.240 180 W CA -0.923 56.447 57.345 0.042 0.000 1.166 180 W CB 1.316 30.791 29.460 0.025 0.000 1.469 180 W HN 0.577 nan 8.180 nan 0.000 0.579 181 G N 0.570 109.387 108.800 0.028 0.000 2.682 181 G HA2 0.684 4.644 3.960 0.000 0.000 0.290 181 G HA3 0.684 4.644 3.960 0.000 0.000 0.290 181 G C -2.453 172.311 174.900 -0.228 0.000 1.425 181 G CA -1.104 43.814 45.100 -0.303 0.000 0.807 181 G HN 1.032 nan 8.290 nan 0.000 0.482 182 I N -0.238 120.115 120.570 -0.362 0.000 2.619 182 I HA 0.452 4.622 4.170 0.000 0.000 0.292 182 I C -0.640 175.165 176.117 -0.522 0.000 1.100 182 I CA -0.961 60.148 61.300 -0.319 0.000 1.043 182 I CB 2.169 40.061 38.000 -0.180 0.000 1.239 182 I HN 0.717 nan 8.210 nan 0.000 0.420 183 H N 6.575 125.332 119.070 -0.523 0.000 2.502 183 H HA 0.348 4.904 4.556 0.000 0.000 0.327 183 H C -1.151 173.984 175.328 -0.322 0.000 1.099 183 H CA -0.627 55.152 56.048 -0.448 0.000 1.323 183 H CB 0.793 30.390 29.762 -0.274 0.000 1.450 183 H HN 0.548 nan 8.280 nan 0.000 0.502 184 H N 6.529 125.485 119.070 -0.190 0.000 2.691 184 H HA 0.204 4.760 4.556 0.000 0.000 0.281 184 H C -2.242 172.850 175.328 -0.392 0.000 1.121 184 H CA -2.293 53.610 56.048 -0.241 0.000 1.254 184 H CB 1.032 30.762 29.762 -0.053 0.000 1.390 184 H HN 0.598 nan 8.280 nan 0.000 0.491 185 P HA -0.036 nan 4.420 nan 0.000 0.272 185 P C 0.580 177.889 177.300 0.016 0.000 1.254 185 P CA -0.214 62.761 63.100 -0.209 0.000 0.795 185 P CB 1.331 32.983 31.700 -0.079 0.000 1.022 186 N N -0.702 118.048 118.700 0.083 0.000 2.294 186 N HA 0.028 4.768 4.740 0.000 0.000 0.186 186 N C -0.458 175.082 175.510 0.050 0.000 1.107 186 N CA 0.135 53.227 53.050 0.069 0.000 0.884 186 N CB -0.320 38.218 38.487 0.085 0.000 1.030 186 N HN 0.373 nan 8.380 nan 0.000 0.482 187 D N -2.118 118.314 120.400 0.054 0.000 2.596 187 D HA 0.570 5.210 4.640 0.000 0.000 0.234 187 D C 0.314 176.639 176.300 0.041 0.000 1.181 187 D CA -0.745 53.280 54.000 0.041 0.000 0.856 187 D CB 1.182 42.005 40.800 0.038 0.000 1.498 187 D HN -0.007 nan 8.370 nan 0.000 0.446 188 A N 0.598 123.438 122.820 0.032 0.000 2.131 188 A HA 0.133 4.454 4.320 0.000 0.000 0.220 188 A C 2.002 179.607 177.584 0.035 0.000 1.158 188 A CA 1.952 54.008 52.037 0.033 0.000 0.665 188 A CB -1.053 17.961 19.000 0.024 0.000 0.795 188 A HN 0.709 nan 8.150 nan 0.000 0.460 189 A N -0.421 122.418 122.820 0.031 0.000 1.872 189 A HA -0.113 4.207 4.320 0.000 0.000 0.214 189 A C 1.959 179.559 177.584 0.025 0.000 1.187 189 A CA 1.541 53.592 52.037 0.024 0.000 0.614 189 A CB -0.475 18.538 19.000 0.020 0.000 0.826 189 A HN 0.585 nan 8.150 nan 0.000 0.442 190 E N -0.873 119.354 120.200 0.045 0.000 2.058 190 E HA -0.301 4.049 4.350 0.000 0.000 0.194 190 E C 2.225 178.855 176.600 0.050 0.000 0.997 190 E CA 1.552 57.987 56.400 0.059 0.000 0.801 190 E CB -0.115 29.660 29.700 0.125 0.000 0.746 190 E HN 0.600 nan 8.360 nan 0.000 0.450 191 Q N 0.249 120.106 119.800 0.094 0.000 2.012 191 Q HA -0.222 4.118 4.340 0.000 0.000 0.211 191 Q C 2.063 178.125 176.000 0.102 0.000 1.009 191 Q CA 3.035 58.931 55.803 0.155 0.000 0.866 191 Q CB -0.894 27.908 28.738 0.107 0.000 0.945 191 Q HN 0.237 nan 8.270 nan 0.000 0.414 192 T N 0.521 115.104 114.554 0.048 0.000 2.684 192 T HA -0.192 4.158 4.350 0.000 0.000 0.267 192 T C 1.662 176.347 174.700 -0.025 0.000 1.036 192 T CA 1.677 63.789 62.100 0.020 0.000 1.148 192 T CB -0.374 68.504 68.868 0.015 0.000 0.863 192 T HN 0.394 nan 8.240 nan 0.000 0.436 193 K N 0.432 120.804 120.400 -0.047 0.000 2.152 193 K HA -0.055 4.265 4.320 0.000 0.000 0.206 193 K C 1.908 178.401 176.600 -0.178 0.000 1.048 193 K CA 1.146 57.381 56.287 -0.087 0.000 0.933 193 K CB -0.133 32.325 32.500 -0.070 0.000 0.721 193 K HN 0.318 nan 8.250 nan 0.000 0.447 194 L N -1.617 119.418 121.223 -0.313 0.000 2.388 194 L HA 0.040 4.380 4.340 0.000 0.000 0.209 194 L C 1.048 177.543 176.870 -0.625 0.000 1.061 194 L CA 0.387 54.834 54.840 -0.655 0.000 0.834 194 L CB 0.203 41.584 42.059 -1.130 0.000 1.029 194 L HN 0.108 nan 8.230 nan 0.000 0.473 195 Y N -2.432 117.879 120.300 0.018 0.000 2.499 195 Y HA 0.223 4.774 4.550 0.000 0.000 0.253 195 Y C 1.556 177.463 175.900 0.011 0.000 1.105 195 Y CA -0.113 57.979 58.100 -0.013 0.000 1.240 195 Y CB 0.657 38.983 38.460 -0.224 0.000 1.289 195 Y HN -0.018 nan 8.280 nan 0.000 0.534 196 Q N 0.406 120.268 119.800 0.104 0.000 2.540 196 Q HA -0.248 4.092 4.340 0.000 0.000 0.186 196 Q C -0.682 175.357 176.000 0.064 0.000 2.876 196 Q CA 1.960 57.808 55.803 0.075 0.000 0.213 196 Q CB -1.415 27.378 28.738 0.092 0.000 0.199 196 Q HN 0.439 nan 8.270 nan 0.000 0.403 197 N N 2.291 121.026 118.700 0.058 0.000 2.483 197 N HA 0.100 4.840 4.740 0.000 0.000 0.264 197 N C -1.978 173.540 175.510 0.013 0.000 1.197 197 N CA 0.131 53.193 53.050 0.019 0.000 0.927 197 N CB 0.727 39.200 38.487 -0.023 0.000 1.065 197 N HN 0.433 nan 8.380 nan 0.000 0.461 198 P HA 0.051 nan 4.420 nan 0.000 0.251 198 P C -0.518 176.786 177.300 0.007 0.000 1.223 198 P CA 0.519 63.630 63.100 0.018 0.000 0.796 198 P CB 0.423 32.135 31.700 0.020 0.000 1.068 199 T N -0.002 114.550 114.554 -0.003 0.000 3.141 199 T HA 0.328 4.678 4.350 0.000 0.000 0.377 199 T C 0.085 174.780 174.700 -0.008 0.000 1.258 199 T CA -0.446 61.659 62.100 0.007 0.000 1.263 199 T CB 0.741 69.626 68.868 0.029 0.000 1.066 199 T HN 0.073 nan 8.240 nan 0.000 0.546 200 T N 0.140 114.661 114.554 -0.056 0.000 2.937 200 T HA 0.868 5.218 4.350 0.000 0.000 0.283 200 T C -0.743 173.931 174.700 -0.043 0.000 1.012 200 T CA -0.849 61.150 62.100 -0.168 0.000 0.997 200 T CB 1.457 70.151 68.868 -0.290 0.000 1.136 200 T HN 0.611 nan 8.240 nan 0.000 0.551 201 Y N -1.949 118.289 120.300 -0.103 0.000 2.677 201 Y HA 0.756 5.306 4.550 0.000 0.000 0.334 201 Y C -2.150 173.688 175.900 -0.103 0.000 1.196 201 Y CA -2.043 56.007 58.100 -0.082 0.000 1.059 201 Y CB 0.763 39.185 38.460 -0.063 0.000 1.315 201 Y HN 0.744 nan 8.280 nan 0.000 0.455 202 I N 2.691 123.378 120.570 0.195 0.000 2.533 202 I HA 0.643 4.813 4.170 0.000 0.000 0.290 202 I C -0.828 175.380 176.117 0.152 0.000 1.056 202 I CA -0.910 60.451 61.300 0.102 0.000 1.057 202 I CB 2.468 40.521 38.000 0.088 0.000 1.240 202 I HN 0.785 nan 8.210 nan 0.000 0.423 203 S N 5.093 120.853 115.700 0.100 0.000 2.513 203 S HA 0.905 5.375 4.470 0.000 0.000 0.299 203 S C -0.894 173.659 174.600 -0.078 0.000 1.087 203 S CA -0.657 57.546 58.200 0.004 0.000 1.012 203 S CB 2.236 65.425 63.200 -0.019 0.000 1.044 203 S HN 0.335 nan 8.310 nan 0.000 0.485 204 V N 1.062 120.890 119.914 -0.143 0.000 2.851 204 V HA 0.866 4.986 4.120 0.000 0.000 0.307 204 V C 0.182 176.126 176.094 -0.251 0.000 1.129 204 V CA -0.314 61.791 62.300 -0.324 0.000 0.932 204 V CB 1.944 33.489 31.823 -0.464 0.000 1.024 204 V HN 1.316 nan 8.190 nan 0.000 0.426 205 G N 1.543 110.165 108.800 -0.297 0.000 2.701 205 G HA2 0.780 4.740 3.960 0.000 0.000 0.300 205 G HA3 0.780 4.740 3.960 0.000 0.000 0.300 205 G C -0.621 174.173 174.900 -0.176 0.000 1.410 205 G CA 0.108 45.098 45.100 -0.183 0.000 1.014 205 G HN 0.930 nan 8.290 nan 0.000 0.509 206 T N -1.948 112.545 114.554 -0.101 0.000 2.693 206 T HA 0.544 4.894 4.350 0.000 0.000 0.278 206 T C 1.509 176.188 174.700 -0.035 0.000 0.994 206 T CA 0.261 62.324 62.100 -0.062 0.000 1.033 206 T CB 1.144 69.998 68.868 -0.023 0.000 1.342 206 T HN 0.258 nan 8.240 nan 0.000 0.538 207 S N 0.692 116.383 115.700 -0.015 0.000 2.387 207 S HA -0.110 4.360 4.470 0.000 0.000 0.230 207 S C 1.993 176.592 174.600 -0.003 0.000 1.035 207 S CA 2.205 60.400 58.200 -0.007 0.000 1.014 207 S CB -0.817 62.386 63.200 0.005 0.000 0.836 207 S HN 0.981 nan 8.310 nan 0.000 0.466 208 T N -1.826 112.732 114.554 0.007 0.000 2.969 208 T HA 0.334 4.684 4.350 0.000 0.000 0.250 208 T C 0.284 174.989 174.700 0.009 0.000 1.021 208 T CA -0.330 61.778 62.100 0.013 0.000 1.003 208 T CB -0.121 68.765 68.868 0.029 0.000 1.040 208 T HN 0.103 nan 8.240 nan 0.000 0.492 209 L N 3.299 124.524 121.223 0.004 0.000 2.319 209 L HA 0.605 4.945 4.340 0.000 0.000 0.280 209 L C -0.476 176.380 176.870 -0.024 0.000 1.099 209 L CA -0.381 54.461 54.840 0.003 0.000 0.828 209 L CB 0.677 42.744 42.059 0.013 0.000 1.150 209 L HN 0.194 nan 8.230 nan 0.000 0.442 210 N N 3.881 122.572 118.700 -0.015 0.000 2.791 210 N HA 0.225 4.965 4.740 0.000 0.000 0.265 210 N C -1.411 174.083 175.510 -0.027 0.000 1.580 210 N CA -0.383 52.649 53.050 -0.031 0.000 0.809 210 N CB 0.446 38.917 38.487 -0.027 0.000 1.178 210 N HN 0.696 nan 8.380 nan 0.000 0.499 211 Q N 1.817 121.598 119.800 -0.033 0.000 2.340 211 Q HA 0.435 4.775 4.340 0.000 0.000 0.268 211 Q C -1.216 174.755 176.000 -0.048 0.000 1.031 211 Q CA -0.814 54.972 55.803 -0.028 0.000 0.804 211 Q CB 1.464 30.207 28.738 0.009 0.000 1.286 211 Q HN 0.339 nan 8.270 nan 0.000 0.448 212 R N 4.986 125.454 120.500 -0.053 0.000 2.412 212 R HA 0.418 4.758 4.340 0.000 0.000 0.304 212 R C -0.906 175.376 176.300 -0.029 0.000 1.066 212 R CA -0.274 55.796 56.100 -0.051 0.000 0.923 212 R CB 0.669 30.903 30.300 -0.111 0.000 1.156 212 R HN 0.654 nan 8.270 nan 0.000 0.513 213 L N 2.989 124.202 121.223 -0.018 0.000 2.456 213 L HA 0.619 4.959 4.340 0.000 0.000 0.257 213 L C -0.277 176.631 176.870 0.063 0.000 1.162 213 L CA -0.888 53.943 54.840 -0.016 0.000 0.808 213 L CB 1.556 43.562 42.059 -0.087 0.000 1.136 213 L HN 0.308 nan 8.230 nan 0.000 0.466 214 V N 2.138 122.101 119.914 0.081 0.000 2.852 214 V HA 0.400 4.520 4.120 0.000 0.000 0.300 214 V C -2.430 173.733 176.094 0.115 0.000 1.205 214 V CA -1.355 60.998 62.300 0.089 0.000 0.940 214 V CB 2.646 34.511 31.823 0.071 0.000 1.047 214 V HN 0.547 nan 8.190 nan 0.000 0.429 215 P HA 0.391 nan 4.420 nan 0.000 0.270 215 P C -1.185 176.144 177.300 0.049 0.000 1.223 215 P CA -0.133 63.091 63.100 0.206 0.000 0.785 215 P CB 0.301 32.052 31.700 0.086 0.000 0.923 216 R N 2.220 122.672 120.500 -0.081 0.000 2.415 216 R HA 0.316 4.656 4.340 0.000 0.000 0.292 216 R C -0.424 175.813 176.300 -0.106 0.000 1.295 216 R CA -0.602 55.388 56.100 -0.183 0.000 1.137 216 R CB 0.621 30.702 30.300 -0.364 0.000 1.135 216 R HN 0.390 nan 8.270 nan 0.000 0.560 217 I N 2.615 123.163 120.570 -0.036 0.000 2.366 217 I HA 0.149 4.319 4.170 0.000 0.000 0.302 217 I C 0.749 176.858 176.117 -0.013 0.000 1.194 217 I CA 0.240 61.533 61.300 -0.010 0.000 1.667 217 I CB -1.164 36.838 38.000 0.004 0.000 1.501 217 I HN 0.426 nan 8.210 nan 0.000 0.776 218 A N 4.222 127.031 122.820 -0.019 0.000 2.282 218 A HA 0.785 5.105 4.320 0.000 0.000 0.324 218 A C 0.160 177.750 177.584 0.011 0.000 1.119 218 A CA -0.435 51.595 52.037 -0.011 0.000 0.880 218 A CB 1.149 20.132 19.000 -0.028 0.000 1.294 218 A HN 0.423 nan 8.150 nan 0.000 0.493 219 T N 1.471 116.032 114.554 0.012 0.000 2.791 219 T HA 0.574 4.924 4.350 0.000 0.000 0.288 219 T C -0.498 174.214 174.700 0.020 0.000 0.999 219 T CA -0.518 61.594 62.100 0.020 0.000 0.952 219 T CB 0.074 68.953 68.868 0.018 0.000 0.938 219 T HN 0.739 nan 8.240 nan 0.000 0.444 220 R N 1.580 122.096 120.500 0.026 0.000 2.774 220 R HA 0.627 4.967 4.340 0.000 0.000 0.272 220 R C -0.665 175.648 176.300 0.022 0.000 1.000 220 R CA -0.902 55.212 56.100 0.023 0.000 0.906 220 R CB 0.762 31.077 30.300 0.026 0.000 1.227 220 R HN 0.456 nan 8.270 nan 0.000 0.468 221 S N 1.094 116.804 115.700 0.017 0.000 2.553 221 S HA -0.050 4.420 4.470 0.000 0.000 0.293 221 S C -0.053 174.551 174.600 0.008 0.000 1.296 221 S CA 0.030 58.237 58.200 0.012 0.000 1.046 221 S CB 0.199 63.405 63.200 0.011 0.000 0.810 221 S HN 0.382 nan 8.310 nan 0.000 0.505 222 K N 1.484 121.887 120.400 0.004 0.000 2.349 222 K HA 0.342 4.662 4.320 0.000 0.000 0.288 222 K C -1.030 175.563 176.600 -0.012 0.000 1.058 222 K CA -0.200 56.083 56.287 -0.007 0.000 0.953 222 K CB 0.594 33.092 32.500 -0.003 0.000 0.997 222 K HN 0.298 nan 8.250 nan 0.000 0.477 223 V N 4.975 124.872 119.914 -0.028 0.000 2.409 223 V HA 0.106 4.226 4.120 0.000 0.000 0.291 223 V C -0.103 175.960 176.094 -0.052 0.000 1.020 223 V CA -0.977 61.307 62.300 -0.027 0.000 0.848 223 V CB 1.361 33.172 31.823 -0.019 0.000 0.990 223 V HN 0.913 nan 8.190 nan 0.000 0.430 224 N N 4.237 122.918 118.700 -0.031 0.000 2.707 224 N HA -0.224 4.516 4.740 0.000 0.000 0.253 224 N C 1.236 176.721 175.510 -0.042 0.000 0.998 224 N CA 1.271 54.302 53.050 -0.031 0.000 0.751 224 N CB -0.797 37.671 38.487 -0.032 0.000 0.920 224 N HN 1.489 nan 8.380 nan 0.000 0.539 225 G N -1.322 107.460 108.800 -0.029 0.000 2.187 225 G HA2 -0.355 3.605 3.960 0.000 0.000 0.261 225 G HA3 -0.355 3.605 3.960 0.000 0.000 0.261 225 G C -0.020 174.858 174.900 -0.035 0.000 1.000 225 G CA 0.848 45.936 45.100 -0.019 0.000 0.718 225 G HN 0.525 nan 8.290 nan 0.000 0.519 226 Q N -0.655 119.092 119.800 -0.087 0.000 2.337 226 Q HA 0.770 5.110 4.340 0.000 0.000 0.266 226 Q C 0.721 176.674 176.000 -0.079 0.000 1.023 226 Q CA -0.261 55.458 55.803 -0.140 0.000 0.829 226 Q CB 1.879 30.358 28.738 -0.433 0.000 1.306 226 Q HN 0.055 nan 8.270 nan 0.000 0.449 227 S N 0.201 115.900 115.700 -0.002 0.000 2.559 227 S HA 0.324 4.794 4.470 0.000 0.000 0.226 227 S C 0.453 175.113 174.600 0.100 0.000 1.000 227 S CA 0.094 58.318 58.200 0.041 0.000 0.948 227 S CB 0.623 63.855 63.200 0.053 0.000 0.870 227 S HN 0.695 nan 8.310 nan 0.000 0.497 228 G N 1.434 110.329 108.800 0.159 0.000 2.557 228 G HA2 0.619 4.579 3.960 0.000 0.000 0.292 228 G HA3 0.619 4.579 3.960 0.000 0.000 0.292 228 G C -0.475 174.599 174.900 0.291 0.000 1.237 228 G CA -0.458 44.852 45.100 0.350 0.000 0.978 228 G HN 0.108 nan 8.290 nan 0.000 0.498 229 R N -0.617 120.151 120.500 0.446 0.000 2.698 229 R HA 0.432 4.772 4.340 0.000 0.000 0.275 229 R C -0.727 175.756 176.300 0.305 0.000 1.001 229 R CA -0.845 55.472 56.100 0.361 0.000 0.896 229 R CB 2.034 32.495 30.300 0.268 0.000 1.218 229 R HN 0.402 nan 8.270 nan 0.000 0.462 230 M N 1.041 120.739 119.600 0.164 0.000 2.537 230 M HA 0.449 4.929 4.480 0.000 0.000 0.324 230 M C -0.104 175.970 176.300 -0.376 0.000 1.187 230 M CA -0.540 54.562 55.300 -0.330 0.000 0.993 230 M CB 1.546 33.800 32.600 -0.575 0.000 1.666 230 M HN 0.506 nan 8.290 nan 0.000 0.461 231 E N 1.980 121.814 120.200 -0.611 0.000 2.283 231 E HA 0.472 4.822 4.350 0.000 0.000 0.258 231 E C -1.907 174.364 176.600 -0.549 0.000 0.893 231 E CA -0.208 55.974 56.400 -0.365 0.000 0.798 231 E CB 1.193 30.880 29.700 -0.022 0.000 1.242 231 E HN 0.435 nan 8.360 nan 0.000 0.414 232 F N 3.681 123.327 119.950 -0.506 0.000 2.404 232 F HA 0.489 5.016 4.527 0.000 0.000 0.339 232 F C -0.060 175.272 175.800 -0.779 0.000 1.105 232 F CA -0.394 57.208 58.000 -0.664 0.000 1.087 232 F CB 0.716 39.071 39.000 -1.076 0.000 1.143 232 F HN 0.369 nan 8.300 nan 0.000 0.491 233 F N 1.528 121.085 119.950 -0.655 0.000 2.613 233 F HA 0.608 5.135 4.527 0.000 0.000 0.342 233 F C -0.426 174.884 175.800 -0.817 0.000 1.066 233 F CA -1.278 56.267 58.000 -0.758 0.000 1.002 233 F CB 1.588 39.999 39.000 -0.982 0.000 1.319 233 F HN 0.482 nan 8.300 nan 0.000 0.495 234 W N -0.773 120.234 121.300 -0.488 0.000 3.066 234 W HA 0.654 5.314 4.660 0.000 0.000 0.330 234 W C -1.849 174.738 176.519 0.113 0.000 1.253 234 W CA -0.934 56.287 57.345 -0.207 0.000 1.187 234 W CB 1.215 30.725 29.460 0.084 0.000 1.434 234 W HN 0.633 nan 8.180 nan 0.000 0.572 235 T N 0.488 115.438 114.554 0.660 0.000 2.762 235 T HA 0.582 4.932 4.350 0.000 0.000 0.301 235 T C -2.057 172.986 174.700 0.573 0.000 1.299 235 T CA -0.463 61.939 62.100 0.503 0.000 1.005 235 T CB 2.045 71.181 68.868 0.446 0.000 1.377 235 T HN 0.350 nan 8.240 nan 0.000 0.504 236 I N 2.659 123.478 120.570 0.415 0.000 2.355 236 I HA 0.503 4.673 4.170 0.000 0.000 0.288 236 I C -0.922 175.336 176.117 0.235 0.000 0.999 236 I CA -0.528 60.974 61.300 0.337 0.000 1.163 236 I CB 1.485 39.684 38.000 0.331 0.000 1.316 236 I HN 0.403 nan 8.210 nan 0.000 0.454 237 L N 8.509 129.862 121.223 0.217 0.000 2.259 237 L HA 0.384 4.724 4.340 0.000 0.000 0.288 237 L C 0.056 177.014 176.870 0.145 0.000 1.051 237 L CA -0.288 54.655 54.840 0.171 0.000 0.824 237 L CB -0.161 42.011 42.059 0.188 0.000 1.206 237 L HN 0.370 nan 8.230 nan 0.000 0.429 238 K N 5.447 125.916 120.400 0.115 0.000 2.440 238 K HA 0.159 4.479 4.320 0.000 0.000 0.270 238 K C -2.346 174.303 176.600 0.081 0.000 0.980 238 K CA -1.390 54.952 56.287 0.092 0.000 0.953 238 K CB -0.125 32.417 32.500 0.070 0.000 0.925 238 K HN 0.377 nan 8.250 nan 0.000 0.497 239 P HA 0.099 nan 4.420 nan 0.000 0.276 239 P C -0.304 177.014 177.300 0.031 0.000 1.235 239 P CA -0.023 63.111 63.100 0.056 0.000 0.772 239 P CB 0.423 32.155 31.700 0.054 0.000 0.871 240 N N -0.360 118.347 118.700 0.012 0.000 2.818 240 N HA -0.161 4.579 4.740 0.000 0.000 0.250 240 N C -0.508 174.997 175.510 -0.009 0.000 1.108 240 N CA 1.057 54.101 53.050 -0.010 0.000 0.745 240 N CB -0.933 37.551 38.487 -0.005 0.000 1.104 240 N HN 0.534 nan 8.380 nan 0.000 0.557 241 D N -0.111 120.290 120.400 0.002 0.000 2.419 241 D HA 0.758 5.398 4.640 0.000 0.000 0.234 241 D C -0.899 175.395 176.300 -0.009 0.000 1.014 241 D CA -0.243 53.757 54.000 -0.000 0.000 0.919 241 D CB 1.714 42.527 40.800 0.021 0.000 1.366 241 D HN 0.223 nan 8.370 nan 0.000 0.490 242 A N 2.487 125.291 122.820 -0.028 0.000 2.355 242 A HA 0.617 4.938 4.320 0.000 0.000 0.317 242 A C -0.769 176.781 177.584 -0.057 0.000 1.094 242 A CA -0.719 51.293 52.037 -0.042 0.000 0.764 242 A CB 0.689 19.647 19.000 -0.071 0.000 1.230 242 A HN 0.622 nan 8.150 nan 0.000 0.448 243 I N 2.013 122.547 120.570 -0.059 0.000 2.385 243 I HA 0.324 4.494 4.170 0.000 0.000 0.294 243 I C -0.780 175.157 176.117 -0.300 0.000 0.988 243 I CA -0.634 60.532 61.300 -0.223 0.000 1.265 243 I CB 0.961 38.778 38.000 -0.305 0.000 1.388 243 I HN 0.608 nan 8.210 nan 0.000 0.480 244 N N 7.851 126.305 118.700 -0.409 0.000 2.746 244 N HA 0.288 5.028 4.740 0.000 0.000 0.250 244 N C -1.158 174.146 175.510 -0.345 0.000 1.146 244 N CA -0.258 52.617 53.050 -0.291 0.000 0.828 244 N CB 0.832 39.219 38.487 -0.168 0.000 1.158 244 N HN 0.386 nan 8.380 nan 0.000 0.519 245 F N 1.174 121.028 119.950 -0.160 0.000 2.450 245 F HA 0.173 4.700 4.527 0.000 0.000 0.339 245 F C 1.120 176.760 175.800 -0.265 0.000 1.146 245 F CA -0.028 57.809 58.000 -0.271 0.000 1.267 245 F CB 0.907 39.771 39.000 -0.228 0.000 1.178 245 F HN 0.288 nan 8.300 nan 0.000 0.585 246 E N 1.548 121.667 120.200 -0.136 0.000 2.397 246 E HA 0.450 4.800 4.350 0.000 0.000 0.293 246 E C -1.772 174.706 176.600 -0.203 0.000 0.930 246 E CA -0.490 55.840 56.400 -0.116 0.000 0.793 246 E CB 1.714 31.423 29.700 0.015 0.000 1.259 246 E HN 0.511 nan 8.360 nan 0.000 0.406 247 S N 2.613 118.142 115.700 -0.285 0.000 2.543 247 S HA 0.294 4.764 4.470 0.000 0.000 0.274 247 S C -1.254 173.195 174.600 -0.252 0.000 1.149 247 S CA -0.628 57.332 58.200 -0.400 0.000 0.866 247 S CB 0.872 63.772 63.200 -0.501 0.000 1.111 247 S HN 0.646 nan 8.310 nan 0.000 0.457 248 N N 1.919 120.335 118.700 -0.473 0.000 2.376 248 N HA 0.456 5.196 4.740 0.000 0.000 0.249 248 N C 0.340 175.424 175.510 -0.710 0.000 1.140 248 N CA 0.336 53.215 53.050 -0.286 0.000 0.870 248 N CB 0.316 38.617 38.487 -0.311 0.000 1.124 248 N HN 1.161 nan 8.380 nan 0.000 0.505 249 G N 0.476 108.728 108.800 -0.912 0.000 2.406 249 G HA2 0.029 3.989 3.960 0.000 0.000 0.680 249 G HA3 0.029 3.989 3.960 0.000 0.000 0.680 249 G C -0.332 174.021 174.900 -0.912 0.000 1.338 249 G CA -0.345 43.970 45.100 -1.308 0.000 0.941 249 G HN 0.217 nan 8.290 nan 0.000 0.633 250 N N -2.477 115.380 118.700 -1.404 0.000 2.972 250 N HA -0.207 4.533 4.740 0.000 0.000 0.225 250 N C 0.306 175.638 175.510 -0.296 0.000 0.883 250 N CA 1.650 54.154 53.050 -0.911 0.000 1.010 250 N CB -1.109 37.030 38.487 -0.580 0.000 1.052 250 N HN 1.269 nan 8.380 nan 0.000 0.598 251 F N 3.385 123.133 119.950 -0.337 0.000 2.494 251 F HA 0.296 4.823 4.527 0.000 0.000 0.369 251 F C 0.355 176.077 175.800 -0.130 0.000 1.098 251 F CA -0.884 56.997 58.000 -0.198 0.000 1.154 251 F CB 0.225 39.116 39.000 -0.182 0.000 1.103 251 F HN -0.031 nan 8.300 nan 0.000 0.549 252 I N 7.263 127.502 120.570 -0.552 0.000 2.301 252 I HA 0.255 4.425 4.170 0.000 0.000 0.292 252 I C 0.485 176.064 176.117 -0.897 0.000 1.046 252 I CA -0.401 60.595 61.300 -0.507 0.000 1.282 252 I CB 0.230 38.062 38.000 -0.280 0.000 1.409 252 I HN 0.641 nan 8.210 nan 0.000 0.484 253 A N 9.423 131.727 122.820 -0.860 0.000 2.340 253 A HA 0.591 4.911 4.320 0.000 0.000 0.268 253 A C -2.379 175.033 177.584 -0.287 0.000 1.100 253 A CA -1.431 50.090 52.037 -0.859 0.000 0.803 253 A CB 0.012 18.793 19.000 -0.366 0.000 1.043 253 A HN 0.427 nan 8.150 nan 0.000 0.488 254 P HA 0.057 nan 4.420 nan 0.000 0.262 254 P C 0.243 177.560 177.300 0.028 0.000 1.199 254 P CA 0.434 63.549 63.100 0.024 0.000 0.763 254 P CB 0.718 32.504 31.700 0.144 0.000 0.790 255 E N 2.701 122.906 120.200 0.008 0.000 2.162 255 E HA -0.007 4.344 4.350 0.000 0.000 0.193 255 E C -0.287 176.067 176.600 -0.411 0.000 0.953 255 E CA 0.479 56.793 56.400 -0.143 0.000 0.849 255 E CB 0.197 29.843 29.700 -0.091 0.000 0.810 255 E HN 0.410 nan 8.360 nan 0.000 0.470 256 Y N -0.649 119.606 120.300 -0.074 0.000 2.587 256 Y HA 0.674 5.224 4.550 0.000 0.000 0.337 256 Y C -0.112 175.660 175.900 -0.214 0.000 1.065 256 Y CA -0.755 57.239 58.100 -0.178 0.000 1.126 256 Y CB 2.150 40.460 38.460 -0.250 0.000 1.279 256 Y HN -0.011 nan 8.280 nan 0.000 0.489 257 A N 0.338 123.089 122.820 -0.115 0.000 2.594 257 A HA 0.781 5.101 4.320 0.000 0.000 0.291 257 A C -2.414 174.969 177.584 -0.335 0.000 1.105 257 A CA -0.737 51.202 52.037 -0.164 0.000 0.694 257 A CB 0.947 19.895 19.000 -0.087 0.000 1.291 257 A HN 0.645 nan 8.150 nan 0.000 0.410 258 Y N 0.575 120.774 120.300 -0.168 0.000 2.352 258 Y HA 0.497 5.047 4.550 0.000 0.000 0.339 258 Y C 0.365 176.213 175.900 -0.087 0.000 0.992 258 Y CA -0.316 57.627 58.100 -0.261 0.000 1.100 258 Y CB 2.064 40.009 38.460 -0.859 0.000 1.192 258 Y HN 0.582 nan 8.280 nan 0.000 0.458 259 K N 3.973 124.479 120.400 0.178 0.000 2.284 259 K HA 0.360 4.680 4.320 0.000 0.000 0.287 259 K C -0.733 176.049 176.600 0.303 0.000 1.081 259 K CA -0.131 56.270 56.287 0.190 0.000 0.910 259 K CB 0.444 33.019 32.500 0.125 0.000 1.088 259 K HN 0.588 nan 8.250 nan 0.000 0.478 260 I N 4.201 124.956 120.570 0.308 0.000 2.494 260 I HA -0.038 4.132 4.170 0.000 0.000 0.289 260 I C -0.108 176.090 176.117 0.136 0.000 1.106 260 I CA -0.200 61.286 61.300 0.311 0.000 1.369 260 I CB 0.637 38.793 38.000 0.261 0.000 1.410 260 I HN 0.255 nan 8.210 nan 0.000 0.523 261 V N 7.248 127.195 119.914 0.055 0.000 2.184 261 V HA 0.081 4.201 4.120 0.000 0.000 0.262 261 V C 1.010 177.067 176.094 -0.062 0.000 1.209 261 V CA -0.678 61.620 62.300 -0.003 0.000 1.070 261 V CB -0.017 31.805 31.823 -0.002 0.000 1.244 261 V HN 0.649 nan 8.190 nan 0.000 0.477 262 K N 3.132 123.511 120.400 -0.034 0.000 3.443 262 K HA 0.001 4.321 4.320 0.000 0.000 0.290 262 K C 1.309 177.863 176.600 -0.077 0.000 0.785 262 K CA -0.011 56.244 56.287 -0.053 0.000 1.004 262 K CB -0.084 32.413 32.500 -0.005 0.000 1.084 262 K HN 0.441 nan 8.250 nan 0.000 0.366 263 K N 0.741 121.066 120.400 -0.124 0.000 2.589 263 K HA -0.076 4.244 4.320 0.000 0.000 0.195 263 K C 0.745 177.283 176.600 -0.104 0.000 1.040 263 K CA 0.739 56.955 56.287 -0.117 0.000 0.950 263 K CB -0.732 31.674 32.500 -0.157 0.000 0.781 263 K HN 0.622 nan 8.250 nan 0.000 0.486 264 G N 2.490 111.233 108.800 -0.095 0.000 2.999 264 G HA2 -0.234 3.726 3.960 0.000 0.000 0.686 264 G HA3 -0.234 3.726 3.960 0.000 0.000 0.686 264 G C -0.831 174.034 174.900 -0.057 0.000 1.551 264 G CA -0.093 44.968 45.100 -0.065 0.000 1.126 264 G HN 0.413 nan 8.290 nan 0.000 0.603 265 D N -1.003 119.375 120.400 -0.037 0.000 4.370 265 D HA 0.102 4.742 4.640 0.000 0.000 0.238 265 D C 0.005 176.312 176.300 0.012 0.000 1.104 265 D CA 1.725 55.715 54.000 -0.017 0.000 1.101 265 D CB -1.251 39.538 40.800 -0.018 0.000 0.749 265 D HN 1.220 nan 8.370 nan 0.000 0.351 266 S N -0.287 115.432 115.700 0.031 0.000 2.636 266 S HA 0.804 5.274 4.470 0.000 0.000 0.266 266 S C -1.406 173.231 174.600 0.061 0.000 1.147 266 S CA -0.155 58.102 58.200 0.095 0.000 0.815 266 S CB 2.155 65.463 63.200 0.180 0.000 1.119 266 S HN 0.333 nan 8.310 nan 0.000 0.470 267 T N 1.626 116.233 114.554 0.088 0.000 2.889 267 T HA 0.535 4.885 4.350 0.000 0.000 0.315 267 T C -1.233 173.485 174.700 0.031 0.000 1.291 267 T CA -0.514 61.603 62.100 0.029 0.000 1.028 267 T CB 1.029 69.888 68.868 -0.015 0.000 1.235 267 T HN 0.481 nan 8.240 nan 0.000 0.491 268 I N 3.210 123.767 120.570 -0.022 0.000 2.297 268 I HA 0.380 4.550 4.170 0.000 0.000 0.291 268 I C 0.486 176.575 176.117 -0.046 0.000 1.033 268 I CA -0.514 60.753 61.300 -0.055 0.000 1.253 268 I CB 0.607 38.547 38.000 -0.099 0.000 1.396 268 I HN 0.551 nan 8.210 nan 0.000 0.476 269 M N 4.850 124.431 119.600 -0.031 0.000 2.528 269 M HA 0.605 5.085 4.480 0.000 0.000 0.318 269 M C -0.877 175.391 176.300 -0.054 0.000 1.195 269 M CA -0.733 54.533 55.300 -0.058 0.000 1.000 269 M CB 1.484 34.020 32.600 -0.105 0.000 1.615 269 M HN 0.242 nan 8.290 nan 0.000 0.469 270 K N 1.803 122.170 120.400 -0.055 0.000 2.389 270 K HA 0.519 4.839 4.320 0.000 0.000 0.261 270 K C -1.246 175.333 176.600 -0.035 0.000 1.014 270 K CA -0.259 56.006 56.287 -0.037 0.000 0.920 270 K CB 1.668 34.156 32.500 -0.019 0.000 1.149 270 K HN 0.806 nan 8.250 nan 0.000 0.444 271 S N 2.038 117.721 115.700 -0.028 0.000 2.546 271 S HA 0.171 4.641 4.470 0.000 0.000 0.272 271 S C -0.125 174.471 174.600 -0.006 0.000 1.140 271 S CA -0.614 57.574 58.200 -0.020 0.000 0.920 271 S CB 1.391 64.575 63.200 -0.026 0.000 1.083 271 S HN 0.620 nan 8.310 nan 0.000 0.476 272 E N 2.668 122.870 120.200 0.003 0.000 2.476 272 E HA 0.221 4.571 4.350 0.000 0.000 0.191 272 E C -0.159 176.451 176.600 0.017 0.000 1.064 272 E CA 0.122 56.528 56.400 0.009 0.000 0.866 272 E CB 0.160 29.867 29.700 0.012 0.000 0.952 272 E HN 0.529 nan 8.360 nan 0.000 0.492 273 L N 1.345 122.579 121.223 0.019 0.000 2.418 273 L HA 0.217 4.557 4.340 0.000 0.000 0.265 273 L C 0.720 177.615 176.870 0.041 0.000 1.143 273 L CA -0.196 54.661 54.840 0.029 0.000 0.809 273 L CB 0.751 42.828 42.059 0.029 0.000 1.124 273 L HN 0.028 nan 8.230 nan 0.000 0.456 274 E N 0.013 120.242 120.200 0.048 0.000 2.330 274 E HA 0.161 4.511 4.350 0.000 0.000 0.256 274 E C -1.106 175.562 176.600 0.112 0.000 1.146 274 E CA -0.779 55.667 56.400 0.077 0.000 0.945 274 E CB 0.707 30.448 29.700 0.070 0.000 1.182 274 E HN 0.302 nan 8.360 nan 0.000 0.480 275 Y N 0.122 120.421 120.300 -0.003 0.000 2.712 275 Y HA 0.139 4.689 4.550 0.000 0.000 0.333 275 Y C 1.053 176.955 175.900 0.003 0.000 1.225 275 Y CA 0.781 58.878 58.100 -0.004 0.000 1.499 275 Y CB 0.779 39.229 38.460 -0.018 0.000 1.288 275 Y HN 0.556 nan 8.280 nan 0.000 0.575 276 G N 2.702 111.196 108.800 -0.509 0.000 3.228 276 G HA2 0.014 3.974 3.960 0.000 0.000 0.245 276 G HA3 0.014 3.974 3.960 0.000 0.000 0.245 276 G C -0.015 174.619 174.900 -0.443 0.000 1.051 276 G CA -0.035 44.858 45.100 -0.346 0.000 0.809 276 G HN 0.855 nan 8.290 nan 0.000 0.531 277 N N -0.813 117.341 118.700 -0.911 0.000 2.735 277 N HA -0.195 4.545 4.740 0.000 0.000 0.248 277 N C 0.243 175.600 175.510 -0.256 0.000 1.083 277 N CA 0.754 53.516 53.050 -0.480 0.000 0.703 277 N CB -1.888 36.530 38.487 -0.115 0.000 1.005 277 N HN 0.612 nan 8.380 nan 0.000 0.550 278 c N -1.659 116.767 118.600 -0.290 0.000 2.486 278 c HA 0.792 5.362 4.570 0.000 0.000 0.348 278 c C 0.595 174.634 174.090 -0.085 0.000 1.203 278 c CA -1.467 54.780 56.329 -0.136 0.000 1.911 278 c CB 1.386 43.828 42.510 -0.114 0.000 2.340 278 c HN 0.500 nan 8.230 nan 0.000 0.511 279 N N -0.485 118.195 118.700 -0.032 0.000 2.459 279 N HA 0.756 5.497 4.740 0.000 0.000 0.288 279 N C -0.768 174.741 175.510 -0.000 0.000 1.186 279 N CA 0.143 53.194 53.050 0.002 0.000 0.917 279 N CB 2.010 40.505 38.487 0.014 0.000 1.219 279 N HN 1.015 nan 8.380 nan 0.000 0.525 280 T N -0.102 114.461 114.554 0.014 0.000 2.749 280 T HA 0.335 4.685 4.350 0.000 0.000 0.310 280 T C -0.365 174.336 174.700 0.001 0.000 1.496 280 T CA -0.495 61.605 62.100 0.001 0.000 1.006 280 T CB 1.066 69.929 68.868 -0.008 0.000 1.457 280 T HN 0.557 nan 8.240 nan 0.000 0.497 281 K N -0.114 120.276 120.400 -0.017 0.000 2.367 281 K HA 0.370 4.691 4.320 0.000 0.000 0.195 281 K C -0.018 176.556 176.600 -0.044 0.000 1.060 281 K CA 0.038 56.312 56.287 -0.022 0.000 1.022 281 K CB 0.732 33.219 32.500 -0.023 0.000 0.894 281 K HN 0.455 nan 8.250 nan 0.000 0.540 282 c N 1.157 119.719 118.600 -0.065 0.000 2.642 282 c HA 0.468 5.038 4.570 0.000 0.000 0.344 282 c C -1.912 172.096 174.090 -0.136 0.000 1.110 282 c CA -0.509 55.756 56.329 -0.108 0.000 1.298 282 c CB 1.197 43.634 42.510 -0.121 0.000 1.827 282 c HN 0.294 nan 8.230 nan 0.000 0.467 283 Q N 2.975 122.656 119.800 -0.199 0.000 2.323 283 Q HA 0.732 5.072 4.340 0.000 0.000 0.271 283 Q C -0.250 175.560 176.000 -0.317 0.000 1.048 283 Q CA 0.029 55.677 55.803 -0.258 0.000 0.792 283 Q CB 2.132 30.644 28.738 -0.377 0.000 1.280 283 Q HN 0.971 nan 8.270 nan 0.000 0.441 284 T N 0.109 114.489 114.554 -0.290 0.000 2.940 284 T HA 0.634 4.985 4.350 0.000 0.000 0.288 284 T C -2.078 172.405 174.700 -0.362 0.000 1.045 284 T CA -2.166 59.725 62.100 -0.349 0.000 1.018 284 T CB 1.419 70.104 68.868 -0.305 0.000 1.151 284 T HN 0.417 nan 8.240 nan 0.000 0.529 285 P HA 0.132 nan 4.420 nan 0.000 0.228 285 P C 1.137 178.303 177.300 -0.224 0.000 1.151 285 P CA 0.941 63.833 63.100 -0.346 0.000 0.770 285 P CB -0.007 31.405 31.700 -0.480 0.000 0.786 286 M N -2.476 116.965 119.600 -0.264 0.000 2.461 286 M HA 0.287 4.767 4.480 0.000 0.000 0.255 286 M C 0.742 176.961 176.300 -0.134 0.000 1.137 286 M CA 0.310 55.489 55.300 -0.202 0.000 1.086 286 M CB 0.651 33.056 32.600 -0.326 0.000 1.356 286 M HN -0.057 nan 8.290 nan 0.000 0.487 287 G N 0.087 108.804 108.800 -0.139 0.000 2.356 287 G HA2 0.465 4.425 3.960 0.000 0.000 0.300 287 G HA3 0.465 4.425 3.960 0.000 0.000 0.300 287 G C -2.201 172.693 174.900 -0.011 0.000 1.331 287 G CA -0.477 44.684 45.100 0.101 0.000 0.905 287 G HN 0.226 nan 8.290 nan 0.000 0.587 288 A N -0.738 122.117 122.820 0.058 0.000 2.337 288 A HA 0.885 5.205 4.320 0.000 0.000 0.331 288 A C -0.420 177.177 177.584 0.021 0.000 1.137 288 A CA -0.658 51.371 52.037 -0.013 0.000 0.807 288 A CB 1.044 20.031 19.000 -0.020 0.000 1.250 288 A HN 0.925 nan 8.150 nan 0.000 0.468 289 I N 1.657 122.204 120.570 -0.038 0.000 2.354 289 I HA 0.241 4.411 4.170 0.000 0.000 0.292 289 I C -0.355 175.743 176.117 -0.031 0.000 0.989 289 I CA -0.407 60.873 61.300 -0.034 0.000 1.188 289 I CB 1.692 39.617 38.000 -0.126 0.000 1.342 289 I HN 0.651 nan 8.210 nan 0.000 0.457 290 N N 5.314 124.008 118.700 -0.009 0.000 2.800 290 N HA 0.390 5.130 4.740 0.000 0.000 0.240 290 N C -1.034 174.476 175.510 -0.000 0.000 1.096 290 N CA -0.190 52.854 53.050 -0.009 0.000 0.877 290 N CB 0.689 39.172 38.487 -0.007 0.000 1.138 290 N HN 0.710 nan 8.380 nan 0.000 0.509 291 S N 0.214 115.912 115.700 -0.003 0.000 2.727 291 S HA 0.495 4.965 4.470 0.000 0.000 0.278 291 S C -0.068 174.535 174.600 0.005 0.000 1.186 291 S CA -0.460 57.746 58.200 0.009 0.000 0.836 291 S CB 0.738 63.956 63.200 0.029 0.000 1.186 291 S HN 0.175 nan 8.310 nan 0.000 0.499 292 S N -0.302 115.407 115.700 0.014 0.000 2.578 292 S HA 0.337 4.807 4.470 0.000 0.000 0.228 292 S C 0.419 175.032 174.600 0.020 0.000 1.022 292 S CA -0.477 57.728 58.200 0.009 0.000 0.967 292 S CB -0.219 62.986 63.200 0.009 0.000 0.914 292 S HN 0.619 nan 8.310 nan 0.000 0.515 293 M N 2.653 122.280 119.600 0.045 0.000 2.248 293 M HA 0.139 4.619 4.480 0.000 0.000 0.343 293 M C -1.850 174.485 176.300 0.058 0.000 1.243 293 M CA -1.613 53.734 55.300 0.080 0.000 1.025 293 M CB -0.685 31.987 32.600 0.119 0.000 1.759 293 M HN -0.052 nan 8.290 nan 0.000 0.452 294 P HA 0.042 nan 4.420 nan 0.000 0.225 294 P C -0.481 176.617 177.300 -0.335 0.000 1.156 294 P CA 1.160 64.154 63.100 -0.176 0.000 0.787 294 P CB 0.304 31.863 31.700 -0.236 0.000 0.802 295 F N -1.648 118.346 119.950 0.074 0.000 2.654 295 F HA 0.568 5.095 4.527 0.000 0.000 0.334 295 F C 0.576 176.476 175.800 0.166 0.000 1.078 295 F CA -0.823 57.228 58.000 0.085 0.000 0.986 295 F CB 1.244 40.243 39.000 -0.002 0.000 1.362 295 F HN -0.144 nan 8.300 nan 0.000 0.498 296 H N -1.964 117.263 119.070 0.263 0.000 3.042 296 H HA 0.370 4.926 4.556 0.000 0.000 0.346 296 H C -1.628 173.814 175.328 0.190 0.000 1.294 296 H CA -1.141 55.023 56.048 0.193 0.000 1.141 296 H CB 1.168 31.037 29.762 0.179 0.000 1.872 296 H HN 0.581 nan 8.280 nan 0.000 0.541 297 N N 1.769 120.538 118.700 0.116 0.000 2.351 297 N HA 0.099 4.839 4.740 0.000 0.000 0.254 297 N C -0.047 175.710 175.510 0.412 0.000 1.241 297 N CA -0.362 52.738 53.050 0.084 0.000 0.883 297 N CB 0.533 38.994 38.487 -0.045 0.000 1.202 297 N HN 0.283 nan 8.380 nan 0.000 0.512 298 I N 0.775 121.660 120.570 0.526 0.000 2.133 298 I HA -0.031 4.139 4.170 0.000 0.000 0.238 298 I C 0.707 176.955 176.117 0.218 0.000 1.074 298 I CA 1.628 63.130 61.300 0.337 0.000 1.342 298 I CB -1.313 36.843 38.000 0.259 0.000 1.053 298 I HN 0.446 nan 8.210 nan 0.000 0.404 299 H N -0.402 118.636 119.070 -0.052 0.000 3.114 299 H HA 0.160 4.716 4.556 0.000 0.000 0.325 299 H C -2.277 172.558 175.328 -0.821 0.000 1.206 299 H CA -0.820 54.983 56.048 -0.410 0.000 1.316 299 H CB 1.963 31.588 29.762 -0.228 0.000 1.981 299 H HN -0.285 nan 8.280 nan 0.000 0.527 300 P HA -0.085 nan 4.420 nan 0.000 0.218 300 P C 0.032 177.285 177.300 -0.079 0.000 1.149 300 P CA 0.653 63.326 63.100 -0.712 0.000 0.817 300 P CB 0.644 32.054 31.700 -0.484 0.000 0.785 301 L N 1.136 122.507 121.223 0.247 0.000 2.283 301 L HA 0.269 4.609 4.340 0.000 0.000 0.287 301 L C 0.964 177.789 176.870 -0.074 0.000 1.073 301 L CA 0.310 55.187 54.840 0.062 0.000 0.822 301 L CB 0.814 42.899 42.059 0.044 0.000 1.186 301 L HN 0.035 nan 8.230 nan 0.000 0.436 302 T N 1.196 115.710 114.554 -0.067 0.000 2.887 302 T HA 0.801 5.151 4.350 0.000 0.000 0.292 302 T C -0.748 173.870 174.700 -0.136 0.000 1.087 302 T CA -0.790 61.230 62.100 -0.133 0.000 1.009 302 T CB 1.821 70.626 68.868 -0.106 0.000 1.203 302 T HN 0.311 nan 8.240 nan 0.000 0.518 303 I N 0.170 120.629 120.570 -0.185 0.000 2.582 303 I HA 0.684 4.854 4.170 0.000 0.000 0.292 303 I C 0.229 176.274 176.117 -0.120 0.000 1.066 303 I CA 0.792 62.005 61.300 -0.145 0.000 1.053 303 I CB 1.292 39.182 38.000 -0.184 0.000 1.241 303 I HN 1.490 nan 8.210 nan 0.000 0.421 304 G N 5.129 113.888 108.800 -0.069 0.000 2.582 304 G HA2 -0.143 3.817 3.960 0.000 0.000 0.222 304 G HA3 -0.143 3.817 3.960 0.000 0.000 0.222 304 G C -0.866 174.005 174.900 -0.048 0.000 1.311 304 G CA -0.569 44.501 45.100 -0.051 0.000 0.915 304 G HN 0.777 nan 8.290 nan 0.000 0.528 305 E N 0.168 120.342 120.200 -0.042 0.000 1.985 305 E HA 0.404 4.754 4.350 0.000 0.000 0.268 305 E C 0.062 176.630 176.600 -0.053 0.000 1.219 305 E CA -0.050 56.327 56.400 -0.040 0.000 0.942 305 E CB 0.023 29.704 29.700 -0.032 0.000 1.045 305 E HN 0.609 nan 8.360 nan 0.000 0.413 306 c N 3.893 122.461 118.600 -0.053 0.000 2.529 306 c HA 0.481 5.051 4.570 0.000 0.000 0.329 306 c C -1.857 172.216 174.090 -0.028 0.000 1.194 306 c CA -1.778 54.508 56.329 -0.071 0.000 1.779 306 c CB 0.840 43.297 42.510 -0.090 0.000 2.322 306 c HN 0.588 nan 8.230 nan 0.000 0.500 307 P HA 0.135 nan 4.420 nan 0.000 0.271 307 P C -0.687 176.731 177.300 0.197 0.000 1.244 307 P CA -0.150 62.992 63.100 0.070 0.000 0.793 307 P CB 0.397 32.198 31.700 0.168 0.000 0.984 308 K N 0.965 121.391 120.400 0.044 0.000 2.298 308 K HA 0.147 4.467 4.320 0.000 0.000 0.280 308 K C -0.219 176.500 176.600 0.198 0.000 1.032 308 K CA -0.190 56.148 56.287 0.085 0.000 0.958 308 K CB -0.008 32.414 32.500 -0.129 0.000 0.978 308 K HN 0.444 nan 8.250 nan 0.000 0.472 309 Y N 2.519 122.801 120.300 -0.030 0.000 2.346 309 Y HA 0.251 4.801 4.550 0.000 0.000 0.330 309 Y C -0.088 175.754 175.900 -0.097 0.000 1.178 309 Y CA -0.551 57.344 58.100 -0.342 0.000 1.331 309 Y CB 0.640 38.957 38.460 -0.238 0.000 1.253 309 Y HN 0.308 nan 8.280 nan 0.000 0.529 310 V N 3.024 122.415 119.914 -0.870 0.000 3.114 310 V HA 0.503 4.623 4.120 0.000 0.000 0.308 310 V C -0.171 175.315 176.094 -1.013 0.000 1.168 310 V CA -1.310 60.560 62.300 -0.716 0.000 1.015 310 V CB 2.315 33.934 31.823 -0.340 0.000 1.050 310 V HN 0.754 nan 8.190 nan 0.000 0.433 311 K N 0.902 120.940 120.400 -0.604 0.000 2.458 311 K HA 0.263 4.583 4.320 0.000 0.000 0.194 311 K C 0.591 177.048 176.600 -0.238 0.000 1.024 311 K CA 0.074 56.132 56.287 -0.381 0.000 1.108 311 K CB 0.195 32.577 32.500 -0.196 0.000 0.846 311 K HN 0.775 nan 8.250 nan 0.000 0.518 312 S N 1.583 117.131 115.700 -0.254 0.000 2.579 312 S HA 0.080 4.550 4.470 0.000 0.000 0.275 312 S C 0.816 175.342 174.600 -0.123 0.000 1.345 312 S CA -0.387 57.707 58.200 -0.177 0.000 1.031 312 S CB 0.584 63.660 63.200 -0.206 0.000 0.892 312 S HN 0.291 nan 8.310 nan 0.000 0.529 313 N N 0.786 119.436 118.700 -0.084 0.000 2.254 313 N HA 0.123 4.863 4.740 0.000 0.000 0.190 313 N C 0.157 175.641 175.510 -0.042 0.000 1.107 313 N CA 0.204 53.225 53.050 -0.048 0.000 0.869 313 N CB 0.329 38.796 38.487 -0.033 0.000 0.983 313 N HN 0.510 nan 8.380 nan 0.000 0.487 314 R N 0.357 120.819 120.500 -0.064 0.000 2.647 314 R HA 0.270 4.610 4.340 0.000 0.000 0.260 314 R C -2.197 174.053 176.300 -0.084 0.000 1.154 314 R CA -0.464 55.603 56.100 -0.055 0.000 1.029 314 R CB 0.665 30.940 30.300 -0.041 0.000 1.262 314 R HN -0.158 nan 8.270 nan 0.000 0.437 315 L N 5.173 126.348 121.223 -0.080 0.000 2.529 315 L HA 0.450 4.790 4.340 0.000 0.000 0.258 315 L C -1.469 175.364 176.870 -0.060 0.000 1.032 315 L CA -0.485 54.289 54.840 -0.110 0.000 0.899 315 L CB 1.919 43.859 42.059 -0.199 0.000 1.174 315 L HN 0.391 nan 8.230 nan 0.000 0.458 316 V N 3.972 123.860 119.914 -0.043 0.000 2.540 316 V HA 0.537 4.657 4.120 0.000 0.000 0.302 316 V C 0.072 176.158 176.094 -0.012 0.000 1.035 316 V CA -0.699 61.592 62.300 -0.015 0.000 0.873 316 V CB 2.422 34.241 31.823 -0.008 0.000 0.992 316 V HN 0.380 nan 8.190 nan 0.000 0.428 317 L N 3.461 124.687 121.223 0.005 0.000 2.343 317 L HA 0.735 5.075 4.340 0.000 0.000 0.275 317 L C 0.691 177.574 176.870 0.021 0.000 1.056 317 L CA -0.504 54.342 54.840 0.010 0.000 0.804 317 L CB 1.679 43.751 42.059 0.021 0.000 1.203 317 L HN 0.776 nan 8.230 nan 0.000 0.440 318 A N 1.144 123.975 122.820 0.019 0.000 2.386 318 A HA 0.502 4.822 4.320 0.000 0.000 0.248 318 A C 0.706 178.315 177.584 0.041 0.000 1.082 318 A CA 0.314 52.371 52.037 0.032 0.000 0.789 318 A CB 0.478 19.491 19.000 0.022 0.000 1.025 318 A HN 0.905 nan 8.150 nan 0.000 0.490 319 T N -0.938 113.655 114.554 0.065 0.000 3.168 319 T HA 0.369 4.719 4.350 0.000 0.000 0.261 319 T C 0.999 175.745 174.700 0.077 0.000 0.931 319 T CA 0.609 62.741 62.100 0.053 0.000 0.949 319 T CB -0.536 68.357 68.868 0.042 0.000 1.229 319 T HN 1.126 nan 8.240 nan 0.000 0.504 320 G N 2.022 110.917 108.800 0.160 0.000 2.532 320 G HA2 0.686 4.646 3.960 0.000 0.000 0.291 320 G HA3 0.686 4.646 3.960 0.000 0.000 0.291 320 G C -0.459 174.522 174.900 0.135 0.000 1.349 320 G CA -1.098 44.150 45.100 0.247 0.000 1.038 320 G HN 0.637 nan 8.290 nan 0.000 0.518 321 L N -2.305 119.000 121.223 0.137 0.000 2.331 321 L HA 0.681 5.021 4.340 0.000 0.000 0.268 321 L C 0.798 177.686 176.870 0.030 0.000 1.015 321 L CA -1.318 53.549 54.840 0.044 0.000 0.807 321 L CB 1.076 43.131 42.059 -0.007 0.000 1.293 321 L HN 0.487 nan 8.230 nan 0.000 0.451 322 R N 1.682 122.172 120.500 -0.016 0.000 2.501 322 R HA -0.094 4.246 4.340 0.000 0.000 0.319 322 R C -0.436 175.888 176.300 0.040 0.000 0.913 322 R CA 0.161 56.259 56.100 -0.003 0.000 1.104 322 R CB -0.059 30.224 30.300 -0.028 0.000 0.901 322 R HN 0.768 nan 8.270 nan 0.000 0.407 323 N N 2.722 121.438 118.700 0.027 0.000 2.437 323 N HA 0.012 4.752 4.740 0.000 0.000 0.243 323 N C -0.948 174.576 175.510 0.025 0.000 1.041 323 N CA -0.248 52.814 53.050 0.020 0.000 0.940 323 N CB 1.068 39.535 38.487 -0.033 0.000 1.133 323 N HN 0.603 nan 8.380 nan 0.000 0.506 324 S N 3.564 119.298 115.700 0.057 0.000 2.593 324 S HA 0.542 5.012 4.470 0.000 0.000 0.269 324 S C -2.034 172.564 174.600 -0.003 0.000 1.334 324 S CA -0.820 57.405 58.200 0.041 0.000 1.015 324 S CB 0.501 63.740 63.200 0.065 0.000 0.912 324 S HN 0.503 nan 8.310 nan 0.000 0.541 325 P HA 0.000 nan 4.420 nan 0.000 0.216 325 P CA 0.000 63.090 63.100 -0.017 0.000 0.800 325 P CB 0.000 31.693 31.700 -0.011 0.000 0.726