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 2gtl_1_N DATA FIRST_RESID 10 DATA SEQUENCE LDPRLGANAF LIIRLDRIIE KLRTKLDEAE KIDPEHFVSE IDARVTKIEG DATA SEQUENCE THcEKRTFQc GGNEQEcISD LLVcDGHKDc HNAHDEDPDV cDTSVVKAGN DATA SEQUENCE VFSGTSTWHG cLAREDHVTR ITITASKRRK FFTARIWLRA LVESELERHG DATA SEQUENCE ENVTSSFNAK GYYNFASRRL ILLPTDDHDD HLAVVcSFNR GDNERAEcHR DATA SEQUENCE VTEATLHQcA DLFVTLEEHD 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 10 L HA 0.000 nan 4.340 nan 0.000 0.249 10 L C 0.000 176.870 176.870 -0.001 0.000 1.165 10 L CA 0.000 54.840 54.840 -0.001 0.000 0.813 10 L CB 0.000 42.059 42.059 -0.001 0.000 0.961 11 D N 1.290 121.689 120.400 -0.001 0.000 2.203 11 D HA -0.152 4.488 4.640 -0.000 0.000 0.199 11 D C -0.910 175.390 176.300 -0.001 0.000 0.997 11 D CA 1.707 55.706 54.000 -0.001 0.000 0.863 11 D CB -0.329 40.471 40.800 -0.001 0.000 0.928 11 D HN 0.490 nan 8.370 nan 0.000 0.458 12 P HA -0.091 nan 4.420 nan 0.000 0.214 12 P C 1.661 178.961 177.300 -0.001 0.000 1.167 12 P CA 0.855 63.954 63.100 -0.001 0.000 0.882 12 P CB -0.016 31.684 31.700 -0.001 0.000 0.777 13 R N -0.539 119.960 120.500 -0.001 0.000 2.193 13 R HA -0.042 4.298 4.340 -0.000 0.000 0.229 13 R C 2.085 178.384 176.300 -0.001 0.000 1.110 13 R CA 0.879 56.978 56.100 -0.001 0.000 0.988 13 R CB -0.311 29.989 30.300 -0.001 0.000 0.871 13 R HN 0.128 nan 8.270 nan 0.000 0.458 14 L N -1.519 119.703 121.223 -0.001 0.000 2.316 14 L HA 0.166 4.506 4.340 -0.000 0.000 0.207 14 L C 2.260 179.130 176.870 -0.001 0.000 1.070 14 L CA 1.452 56.292 54.840 -0.001 0.000 0.820 14 L CB -1.093 40.965 42.059 -0.001 0.000 0.992 14 L HN 0.333 nan 8.230 nan 0.000 0.466 15 G N -0.729 108.070 108.800 -0.001 0.000 2.572 15 G HA2 0.033 3.993 3.960 -0.000 0.000 0.216 15 G HA3 0.033 3.993 3.960 -0.000 0.000 0.216 15 G C 1.531 176.430 174.900 -0.001 0.000 1.133 15 G CA 0.817 45.916 45.100 -0.001 0.000 0.791 15 G HN 0.413 nan 8.290 nan 0.000 0.538 16 A N 0.600 123.420 122.820 -0.001 0.000 2.014 16 A HA 0.132 4.452 4.320 -0.000 0.000 0.210 16 A C 1.964 179.547 177.584 -0.001 0.000 1.188 16 A CA 0.781 52.817 52.037 -0.001 0.000 0.731 16 A CB -0.322 18.677 19.000 -0.001 0.000 0.858 16 A HN 0.311 nan 8.150 nan 0.000 0.464 17 N N 0.857 119.556 118.700 -0.001 0.000 2.635 17 N HA -0.080 4.660 4.740 -0.000 0.000 0.191 17 N C 1.424 176.933 175.510 -0.001 0.000 1.155 17 N CA 1.066 54.115 53.050 -0.001 0.000 0.927 17 N CB -0.067 38.420 38.487 -0.001 0.000 0.976 17 N HN 0.433 nan 8.380 nan 0.000 0.448 18 A N 0.178 122.997 122.820 -0.001 0.000 1.887 18 A HA 0.126 4.445 4.320 -0.000 0.000 0.212 18 A C 2.402 179.985 177.584 -0.002 0.000 1.198 18 A CA 0.963 53.000 52.037 -0.001 0.000 0.628 18 A CB -1.378 17.621 19.000 -0.001 0.000 0.847 18 A HN 0.264 nan 8.150 nan 0.000 0.449 19 F N -0.020 119.929 119.950 -0.002 0.000 2.449 19 F HA 0.101 4.628 4.527 -0.000 0.000 0.299 19 F C 2.054 177.853 175.800 -0.002 0.000 1.092 19 F CA 1.633 59.632 58.000 -0.002 0.000 1.446 19 F CB -0.807 38.192 39.000 -0.001 0.000 1.084 19 F HN 0.332 nan 8.300 nan 0.000 0.567 20 L N -0.847 120.375 121.223 -0.002 0.000 2.202 20 L HA 0.042 4.382 4.340 -0.000 0.000 0.205 20 L C 2.454 179.323 176.870 -0.002 0.000 1.083 20 L CA 1.046 55.885 54.840 -0.002 0.000 0.790 20 L CB -0.232 41.826 42.059 -0.002 0.000 0.942 20 L HN 0.371 nan 8.230 nan 0.000 0.452 21 I N -0.443 120.126 120.570 -0.002 0.000 2.333 21 I HA -0.237 3.933 4.170 -0.000 0.000 0.246 21 I C 2.405 178.521 176.117 -0.002 0.000 1.106 21 I CA 0.696 61.995 61.300 -0.002 0.000 1.411 21 I CB -0.107 37.892 38.000 -0.002 0.000 1.082 21 I HN 0.272 nan 8.210 nan 0.000 0.420 22 I N 1.928 122.497 120.570 -0.002 0.000 2.315 22 I HA -0.341 3.828 4.170 -0.000 0.000 0.251 22 I C 2.826 178.942 176.117 -0.002 0.000 1.125 22 I CA 2.084 63.383 61.300 -0.002 0.000 1.392 22 I CB -0.752 37.247 38.000 -0.002 0.000 1.065 22 I HN 0.122 nan 8.210 nan 0.000 0.424 23 R N 0.322 120.820 120.500 -0.002 0.000 2.070 23 R HA -0.128 4.211 4.340 -0.000 0.000 0.232 23 R C 2.043 178.342 176.300 -0.002 0.000 1.138 23 R CA 2.071 58.170 56.100 -0.002 0.000 0.936 23 R CB -1.988 28.311 30.300 -0.002 0.000 0.839 23 R HN 0.461 nan 8.270 nan 0.000 0.429 24 L N 1.456 122.678 121.223 -0.002 0.000 2.189 24 L HA -0.170 4.170 4.340 -0.000 0.000 0.214 24 L C 2.170 179.038 176.870 -0.003 0.000 1.097 24 L CA 1.999 56.837 54.840 -0.003 0.000 0.764 24 L CB -0.493 41.564 42.059 -0.002 0.000 0.900 24 L HN 0.461 nan 8.230 nan 0.000 0.436 25 D N -0.427 119.971 120.400 -0.003 0.000 2.097 25 D HA -0.140 4.500 4.640 -0.000 0.000 0.197 25 D C 2.470 178.768 176.300 -0.003 0.000 0.984 25 D CA 1.546 55.544 54.000 -0.003 0.000 0.826 25 D CB 0.272 41.070 40.800 -0.002 0.000 0.973 25 D HN 0.252 nan 8.370 nan 0.000 0.460 26 R N 0.897 121.395 120.500 -0.003 0.000 2.075 26 R HA -0.030 4.310 4.340 -0.000 0.000 0.232 26 R C 2.360 178.658 176.300 -0.003 0.000 1.126 26 R CA 1.083 57.181 56.100 -0.003 0.000 0.963 26 R CB -1.363 28.935 30.300 -0.003 0.000 0.858 26 R HN 0.208 nan 8.270 nan 0.000 0.435 27 I N 0.683 121.251 120.570 -0.003 0.000 2.099 27 I HA -0.211 3.959 4.170 -0.000 0.000 0.239 27 I C 2.501 178.616 176.117 -0.004 0.000 1.066 27 I CA 1.469 62.767 61.300 -0.003 0.000 1.324 27 I CB -0.963 37.035 38.000 -0.003 0.000 1.037 27 I HN 0.262 nan 8.210 nan 0.000 0.401 28 I N 0.993 121.561 120.570 -0.003 0.000 2.248 28 I HA -0.316 3.854 4.170 -0.000 0.000 0.248 28 I C 2.585 178.699 176.117 -0.004 0.000 1.107 28 I CA 1.624 62.922 61.300 -0.003 0.000 1.373 28 I CB -0.414 37.584 38.000 -0.003 0.000 1.055 28 I HN 0.302 nan 8.210 nan 0.000 0.418 29 E N 0.202 120.400 120.200 -0.004 0.000 2.028 29 E HA -0.300 4.050 4.350 -0.000 0.000 0.191 29 E C 2.333 178.930 176.600 -0.004 0.000 0.988 29 E CA 1.303 57.701 56.400 -0.004 0.000 0.799 29 E CB -0.216 29.482 29.700 -0.004 0.000 0.755 29 E HN 0.417 nan 8.360 nan 0.000 0.447 30 K N 0.677 121.075 120.400 -0.004 0.000 2.152 30 K HA -0.163 4.157 4.320 -0.000 0.000 0.206 30 K C 2.340 178.937 176.600 -0.005 0.000 1.048 30 K CA 1.028 57.312 56.287 -0.005 0.000 0.933 30 K CB -0.207 32.290 32.500 -0.005 0.000 0.721 30 K HN 0.235 nan 8.250 nan 0.000 0.447 31 L N 0.797 122.018 121.223 -0.005 0.000 2.191 31 L HA -0.177 4.163 4.340 -0.000 0.000 0.212 31 L C 2.447 179.314 176.870 -0.005 0.000 1.103 31 L CA 1.017 55.854 54.840 -0.005 0.000 0.769 31 L CB -0.133 41.923 42.059 -0.005 0.000 0.908 31 L HN 0.206 nan 8.230 nan 0.000 0.438 32 R N -0.837 119.660 120.500 -0.005 0.000 2.075 32 R HA -0.121 4.219 4.340 -0.000 0.000 0.232 32 R C 2.071 178.368 176.300 -0.006 0.000 1.126 32 R CA 1.927 58.024 56.100 -0.005 0.000 0.963 32 R CB -0.866 29.431 30.300 -0.005 0.000 0.858 32 R HN 0.417 nan 8.270 nan 0.000 0.435 33 T N 1.337 115.888 114.554 -0.006 0.000 2.720 33 T HA -0.119 4.231 4.350 -0.000 0.000 0.268 33 T C 1.770 176.465 174.700 -0.007 0.000 1.037 33 T CA 1.261 63.357 62.100 -0.007 0.000 1.144 33 T CB -0.024 68.840 68.868 -0.006 0.000 0.864 33 T HN 0.294 nan 8.240 nan 0.000 0.444 34 K N 0.435 120.831 120.400 -0.007 0.000 2.097 34 K HA 0.038 4.357 4.320 -0.000 0.000 0.205 34 K C 2.119 178.713 176.600 -0.009 0.000 1.050 34 K CA 0.749 57.031 56.287 -0.009 0.000 0.938 34 K CB -0.349 32.146 32.500 -0.008 0.000 0.718 34 K HN 0.150 nan 8.250 nan 0.000 0.442 35 L N 1.546 122.764 121.223 -0.008 0.000 2.362 35 L HA -0.131 4.209 4.340 -0.000 0.000 0.219 35 L C 1.128 177.993 176.870 -0.009 0.000 1.134 35 L CA 1.764 56.599 54.840 -0.008 0.000 0.807 35 L CB -0.215 41.840 42.059 -0.006 0.000 0.927 35 L HN 0.058 nan 8.230 nan 0.000 0.447 36 D N -0.885 119.509 120.400 -0.009 0.000 2.183 36 D HA -0.086 4.553 4.640 -0.000 0.000 0.205 36 D C 2.011 178.304 176.300 -0.012 0.000 0.962 36 D CA 0.673 54.667 54.000 -0.010 0.000 0.849 36 D CB 0.181 40.976 40.800 -0.009 0.000 0.978 36 D HN 0.320 nan 8.370 nan 0.000 0.488 37 E N 0.782 120.975 120.200 -0.012 0.000 2.106 37 E HA -0.061 4.289 4.350 -0.000 0.000 0.192 37 E C 2.016 178.607 176.600 -0.015 0.000 0.984 37 E CA 0.625 57.017 56.400 -0.013 0.000 0.806 37 E CB -0.137 29.555 29.700 -0.012 0.000 0.750 37 E HN 0.175 nan 8.360 nan 0.000 0.458 38 A N 1.379 124.191 122.820 -0.014 0.000 1.972 38 A HA -0.178 4.142 4.320 -0.000 0.000 0.219 38 A C 2.295 179.870 177.584 -0.015 0.000 1.169 38 A CA 2.142 54.170 52.037 -0.014 0.000 0.635 38 A CB -0.682 18.312 19.000 -0.011 0.000 0.810 38 A HN 0.358 nan 8.150 nan 0.000 0.446 39 E N 0.488 120.679 120.200 -0.016 0.000 2.274 39 E HA -0.137 4.213 4.350 -0.000 0.000 0.194 39 E C 1.875 178.457 176.600 -0.031 0.000 0.996 39 E CA 1.462 57.851 56.400 -0.019 0.000 0.840 39 E CB -0.633 29.056 29.700 -0.017 0.000 0.772 39 E HN 0.801 nan 8.360 nan 0.000 0.491 40 K N -0.821 119.561 120.400 -0.029 0.000 2.186 40 K HA 0.223 4.542 4.320 -0.000 0.000 0.202 40 K C 0.728 177.306 176.600 -0.036 0.000 1.052 40 K CA 0.564 56.830 56.287 -0.035 0.000 0.965 40 K CB 0.306 32.792 32.500 -0.024 0.000 0.746 40 K HN 0.355 nan 8.250 nan 0.000 0.457 41 I N 2.441 122.996 120.570 -0.025 0.000 2.318 41 I HA 0.060 4.229 4.170 -0.000 0.000 0.285 41 I C -0.422 175.691 176.117 -0.007 0.000 1.127 41 I CA -0.461 60.828 61.300 -0.018 0.000 1.243 41 I CB 0.199 38.181 38.000 -0.030 0.000 1.498 41 I HN 0.010 nan 8.210 nan 0.000 0.535 42 D N 7.415 127.820 120.400 0.007 0.000 2.280 42 D HA 0.195 4.834 4.640 -0.000 0.000 0.243 42 D C -1.540 174.843 176.300 0.139 0.000 1.129 42 D CA -1.769 52.260 54.000 0.048 0.000 0.848 42 D CB 2.322 43.133 40.800 0.019 0.000 1.107 42 D HN 0.186 nan 8.370 nan 0.000 0.471 43 P HA -0.082 nan 4.420 nan 0.000 0.213 43 P C 1.163 178.584 177.300 0.202 0.000 1.176 43 P CA 0.674 63.848 63.100 0.124 0.000 0.894 43 P CB 0.324 32.050 31.700 0.043 0.000 0.771 44 E N -1.076 119.212 120.200 0.146 0.000 2.339 44 E HA -0.267 4.083 4.350 -0.000 0.000 0.201 44 E C 2.109 178.806 176.600 0.162 0.000 1.015 44 E CA 0.817 57.297 56.400 0.132 0.000 0.841 44 E CB -0.295 29.462 29.700 0.095 0.000 0.754 44 E HN 0.336 nan 8.360 nan 0.000 0.508 45 H N -0.382 118.755 119.070 0.111 0.000 2.320 45 H HA -0.110 4.446 4.556 -0.000 0.000 0.309 45 H C 1.928 177.332 175.328 0.126 0.000 1.057 45 H CA 1.361 57.470 56.048 0.101 0.000 1.374 45 H CB -0.675 29.143 29.762 0.093 0.000 1.421 45 H HN 0.273 nan 8.280 nan 0.000 0.532 46 F N 1.849 121.943 119.950 0.239 0.000 2.065 46 F HA -0.229 4.298 4.527 -0.000 0.000 0.298 46 F C 2.581 178.388 175.800 0.011 0.000 1.112 46 F CA 1.986 60.069 58.000 0.139 0.000 1.212 46 F CB -1.090 37.991 39.000 0.133 0.000 0.975 46 F HN 0.044 nan 8.300 nan 0.000 0.476 47 V N -0.470 119.653 119.914 0.347 0.000 2.282 47 V HA -0.338 3.782 4.120 -0.000 0.000 0.249 47 V C 2.601 178.656 176.094 -0.066 0.000 1.057 47 V CA 2.691 65.086 62.300 0.158 0.000 1.032 47 V CB -0.937 30.995 31.823 0.182 0.000 0.645 47 V HN 0.615 nan 8.190 nan 0.000 0.447 48 S N -0.879 114.776 115.700 -0.075 0.000 2.383 48 S HA -0.281 4.189 4.470 -0.000 0.000 0.229 48 S C 1.998 176.481 174.600 -0.195 0.000 1.030 48 S CA 2.074 60.203 58.200 -0.120 0.000 1.002 48 S CB -0.480 62.646 63.200 -0.123 0.000 0.829 48 S HN 0.861 nan 8.310 nan 0.000 0.467 49 E N 0.189 120.204 120.200 -0.309 0.000 2.077 49 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 49 E C 1.864 178.297 176.600 -0.279 0.000 0.989 49 E CA 1.471 57.687 56.400 -0.308 0.000 0.800 49 E CB -0.136 29.347 29.700 -0.362 0.000 0.746 49 E HN 0.471 nan 8.360 nan 0.000 0.452 50 I N 2.165 122.516 120.570 -0.365 0.000 2.202 50 I HA -0.235 3.934 4.170 -0.000 0.000 0.242 50 I C 2.399 178.430 176.117 -0.143 0.000 1.091 50 I CA 1.353 62.494 61.300 -0.265 0.000 1.368 50 I CB -1.632 36.208 38.000 -0.267 0.000 1.058 50 I HN 0.338 nan 8.210 nan 0.000 0.410 51 D N 1.533 121.864 120.400 -0.114 0.000 2.137 51 D HA -0.231 4.409 4.640 -0.000 0.000 0.189 51 D C 2.111 178.370 176.300 -0.069 0.000 0.998 51 D CA 2.247 56.206 54.000 -0.069 0.000 0.839 51 D CB 0.270 41.041 40.800 -0.048 0.000 0.962 51 D HN 0.259 nan 8.370 nan 0.000 0.446 52 A N 0.771 123.546 122.820 -0.076 0.000 1.908 52 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 52 A C 2.328 179.873 177.584 -0.063 0.000 1.181 52 A CA 2.260 54.261 52.037 -0.060 0.000 0.627 52 A CB -0.716 18.251 19.000 -0.055 0.000 0.818 52 A HN 0.276 nan 8.150 nan 0.000 0.445 53 R N -0.431 120.019 120.500 -0.082 0.000 2.103 53 R HA -0.112 4.228 4.340 -0.000 0.000 0.242 53 R C 1.831 178.097 176.300 -0.057 0.000 1.142 53 R CA 2.146 58.203 56.100 -0.071 0.000 0.960 53 R CB -0.801 29.440 30.300 -0.098 0.000 0.858 53 R HN 0.303 nan 8.270 nan 0.000 0.439 54 V N -0.578 119.300 119.914 -0.060 0.000 2.407 54 V HA -0.147 3.973 4.120 -0.000 0.000 0.245 54 V C 1.942 178.006 176.094 -0.051 0.000 1.041 54 V CA 2.150 64.422 62.300 -0.047 0.000 1.040 54 V CB -0.470 31.328 31.823 -0.041 0.000 0.671 54 V HN 0.440 nan 8.190 nan 0.000 0.455 55 T N -0.021 114.497 114.554 -0.059 0.000 2.778 55 T HA -0.292 4.057 4.350 -0.000 0.000 0.269 55 T C 1.878 176.532 174.700 -0.077 0.000 1.050 55 T CA 1.876 63.931 62.100 -0.075 0.000 1.137 55 T CB -0.262 68.561 68.868 -0.074 0.000 0.860 55 T HN 0.489 nan 8.240 nan 0.000 0.468 56 K N 0.791 121.156 120.400 -0.058 0.000 2.147 56 K HA -0.034 4.286 4.320 -0.000 0.000 0.205 56 K C 2.058 178.631 176.600 -0.045 0.000 1.049 56 K CA 1.127 57.386 56.287 -0.048 0.000 0.936 56 K CB -0.210 32.268 32.500 -0.036 0.000 0.722 56 K HN 0.375 nan 8.250 nan 0.000 0.446 57 I N 0.639 121.184 120.570 -0.042 0.000 2.400 57 I HA -0.155 4.015 4.170 -0.000 0.000 0.248 57 I C 1.949 178.043 176.117 -0.039 0.000 1.109 57 I CA 0.892 62.172 61.300 -0.032 0.000 1.425 57 I CB -0.249 37.737 38.000 -0.024 0.000 1.094 57 I HN 0.179 nan 8.210 nan 0.000 0.425 58 E N 1.398 121.565 120.200 -0.055 0.000 2.077 58 E HA -0.005 4.345 4.350 -0.000 0.000 0.193 58 E C 0.962 177.486 176.600 -0.126 0.000 0.989 58 E CA 0.679 57.037 56.400 -0.070 0.000 0.800 58 E CB -0.239 29.410 29.700 -0.086 0.000 0.746 58 E HN 0.522 nan 8.360 nan 0.000 0.452 59 G N 2.330 111.043 108.800 -0.144 0.000 3.137 59 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.686 59 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.686 59 G C 0.132 174.856 174.900 -0.294 0.000 0.988 59 G CA -0.053 44.953 45.100 -0.157 0.000 0.789 59 G HN 0.267 nan 8.290 nan 0.000 0.544 60 T N 0.556 114.973 114.554 -0.229 0.000 2.939 60 T HA 0.097 4.447 4.350 -0.000 0.000 0.312 60 T C 1.079 175.625 174.700 -0.256 0.000 1.064 60 T CA 0.595 62.538 62.100 -0.262 0.000 1.136 60 T CB 0.594 69.379 68.868 -0.138 0.000 1.035 60 T HN 0.667 nan 8.240 nan 0.000 0.538 61 H N 0.856 119.894 119.070 -0.054 0.000 2.566 61 H HA 0.219 4.775 4.556 -0.000 0.000 0.280 61 H C 0.400 175.707 175.328 -0.034 0.000 1.042 61 H CA -0.438 55.585 56.048 -0.041 0.000 1.168 61 H CB -0.704 29.031 29.762 -0.045 0.000 1.340 61 H HN 0.548 nan 8.280 nan 0.000 0.597 62 c N 1.852 120.470 118.600 0.031 0.000 2.435 62 c HA 0.208 4.777 4.570 -0.000 0.000 0.333 62 c C 0.775 174.880 174.090 0.025 0.000 1.202 62 c CA -1.114 55.231 56.329 0.027 0.000 1.830 62 c CB 1.782 44.297 42.510 0.008 0.000 2.326 62 c HN 0.545 nan 8.230 nan 0.000 0.507 63 E N 1.999 122.218 120.200 0.032 0.000 2.422 63 E HA 0.150 4.500 4.350 -0.000 0.000 0.260 63 E C -0.297 176.322 176.600 0.030 0.000 1.108 63 E CA -0.377 56.041 56.400 0.029 0.000 0.943 63 E CB 0.406 30.124 29.700 0.030 0.000 0.961 63 E HN 0.686 nan 8.360 nan 0.000 0.443 64 K N 1.454 121.870 120.400 0.026 0.000 2.561 64 K HA -0.101 4.218 4.320 -0.000 0.000 0.280 64 K C -0.058 176.564 176.600 0.037 0.000 0.975 64 K CA -0.159 56.144 56.287 0.027 0.000 1.024 64 K CB 0.370 32.883 32.500 0.023 0.000 0.883 64 K HN 0.601 nan 8.250 nan 0.000 0.496 65 R N -0.729 119.795 120.500 0.040 0.000 3.774 65 R HA -0.115 4.225 4.340 -0.000 0.000 0.320 65 R C -0.887 175.454 176.300 0.068 0.000 1.175 65 R CA 1.232 57.361 56.100 0.049 0.000 0.849 65 R CB -2.636 27.693 30.300 0.049 0.000 1.365 65 R HN 0.929 nan 8.270 nan 0.000 0.502 66 T N 0.008 114.611 114.554 0.081 0.000 2.906 66 T HA 0.601 4.950 4.350 -0.000 0.000 0.295 66 T C -0.906 173.900 174.700 0.177 0.000 1.061 66 T CA -0.556 61.611 62.100 0.112 0.000 1.000 66 T CB 1.888 70.802 68.868 0.077 0.000 1.103 66 T HN 0.166 nan 8.240 nan 0.000 0.486 67 F N 2.950 122.908 119.950 0.013 0.000 2.411 67 F HA 0.586 5.112 4.527 -0.000 0.000 0.352 67 F C 0.004 175.805 175.800 0.002 0.000 1.123 67 F CA -1.247 56.759 58.000 0.010 0.000 1.044 67 F CB 1.537 40.554 39.000 0.028 0.000 1.135 67 F HN 0.382 nan 8.300 nan 0.000 0.461 68 Q N 5.334 124.773 119.800 -0.602 0.000 2.288 68 Q HA 0.366 4.706 4.340 -0.000 0.000 0.258 68 Q C -1.073 174.388 176.000 -0.898 0.000 0.957 68 Q CA -0.082 55.389 55.803 -0.554 0.000 0.919 68 Q CB 0.705 29.230 28.738 -0.355 0.000 1.185 68 Q HN 0.778 nan 8.270 nan 0.000 0.408 69 c N 2.606 120.876 118.600 -0.550 0.000 2.325 69 c HA 0.801 5.370 4.570 -0.000 0.000 0.370 69 c C 0.807 174.641 174.090 -0.427 0.000 1.217 69 c CA -0.303 55.718 56.329 -0.514 0.000 2.254 69 c CB 0.712 43.114 42.510 -0.179 0.000 2.282 69 c HN 1.044 nan 8.230 nan 0.000 0.564 70 G N 1.124 109.679 108.800 -0.408 0.000 2.635 70 G HA2 0.136 4.095 3.960 -0.000 0.000 0.264 70 G HA3 0.136 4.095 3.960 -0.000 0.000 0.264 70 G C 1.128 175.946 174.900 -0.138 0.000 0.583 70 G CA 0.452 45.426 45.100 -0.210 0.000 1.071 70 G HN 1.374 nan 8.290 nan 0.000 0.270 71 G N 1.162 109.895 108.800 -0.111 0.000 2.564 71 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.217 71 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.217 71 G C 1.333 176.210 174.900 -0.039 0.000 1.120 71 G CA 1.073 46.133 45.100 -0.067 0.000 0.752 71 G HN 0.794 nan 8.290 nan 0.000 0.558 72 N N -0.046 118.635 118.700 -0.031 0.000 2.428 72 N HA 0.005 4.745 4.740 -0.000 0.000 0.181 72 N C 0.430 175.922 175.510 -0.030 0.000 1.028 72 N CA 0.141 53.178 53.050 -0.021 0.000 0.877 72 N CB 0.247 38.730 38.487 -0.006 0.000 1.064 72 N HN 0.332 nan 8.380 nan 0.000 0.434 73 E N 1.878 122.062 120.200 -0.027 0.000 2.674 73 E HA 0.130 4.480 4.350 -0.000 0.000 0.240 73 E C -0.773 175.805 176.600 -0.037 0.000 1.213 73 E CA -0.225 56.153 56.400 -0.036 0.000 1.357 73 E CB 0.630 30.329 29.700 -0.002 0.000 1.467 73 E HN 0.361 nan 8.360 nan 0.000 0.448 74 Q N 2.308 122.078 119.800 -0.051 0.000 2.286 74 Q HA 0.017 4.356 4.340 -0.000 0.000 0.290 74 Q C -0.081 175.898 176.000 -0.036 0.000 1.049 74 Q CA 1.067 56.837 55.803 -0.054 0.000 0.923 74 Q CB 0.587 29.304 28.738 -0.035 0.000 1.183 74 Q HN 0.484 nan 8.270 nan 0.000 0.383 75 E N 1.537 121.715 120.200 -0.036 0.000 2.401 75 E HA 0.161 4.511 4.350 -0.000 0.000 0.283 75 E C -1.659 174.935 176.600 -0.010 0.000 1.053 75 E CA -0.710 55.692 56.400 0.004 0.000 0.842 75 E CB 0.829 30.570 29.700 0.069 0.000 1.222 75 E HN 0.650 nan 8.360 nan 0.000 0.429 76 c N 3.782 122.392 118.600 0.017 0.000 2.388 76 c HA 0.646 5.216 4.570 -0.000 0.000 0.362 76 c C -0.130 174.002 174.090 0.070 0.000 1.266 76 c CA -0.624 55.722 56.329 0.027 0.000 2.028 76 c CB -0.526 42.005 42.510 0.034 0.000 2.440 76 c HN 0.416 nan 8.230 nan 0.000 0.547 77 I N 2.269 122.907 120.570 0.113 0.000 2.582 77 I HA 0.269 4.439 4.170 -0.000 0.000 0.292 77 I C 0.358 176.569 176.117 0.157 0.000 1.066 77 I CA 0.020 61.410 61.300 0.150 0.000 1.053 77 I CB 1.783 39.913 38.000 0.218 0.000 1.241 77 I HN 0.679 nan 8.210 nan 0.000 0.421 78 S N 2.785 118.554 115.700 0.114 0.000 2.533 78 S HA 0.011 4.481 4.470 -0.000 0.000 0.282 78 S C 0.946 175.603 174.600 0.095 0.000 1.304 78 S CA -0.300 57.960 58.200 0.099 0.000 1.063 78 S CB 0.185 63.434 63.200 0.082 0.000 0.881 78 S HN 0.648 nan 8.310 nan 0.000 0.493 79 D N 4.313 124.761 120.400 0.081 0.000 2.407 79 D HA -0.093 4.547 4.640 -0.000 0.000 0.234 79 D C 1.023 177.342 176.300 0.032 0.000 1.029 79 D CA 0.400 54.419 54.000 0.031 0.000 0.937 79 D CB -0.069 40.733 40.800 0.004 0.000 0.882 79 D HN 0.374 nan 8.370 nan 0.000 0.531 80 L N -0.333 120.938 121.223 0.080 0.000 2.591 80 L HA 0.207 4.547 4.340 -0.000 0.000 0.228 80 L C 1.440 178.372 176.870 0.104 0.000 1.133 80 L CA 0.634 55.559 54.840 0.143 0.000 0.880 80 L CB -0.496 41.666 42.059 0.171 0.000 1.033 80 L HN 0.337 nan 8.230 nan 0.000 0.450 81 L N -3.075 118.175 121.223 0.045 0.000 2.993 81 L HA 0.125 4.465 4.340 -0.000 0.000 0.264 81 L C 2.118 178.969 176.870 -0.032 0.000 1.154 81 L CA -0.122 54.727 54.840 0.014 0.000 0.972 81 L CB 0.189 42.276 42.059 0.045 0.000 1.373 81 L HN -0.099 nan 8.230 nan 0.000 0.564 82 V N 0.749 120.626 119.914 -0.061 0.000 2.279 82 V HA -0.407 3.713 4.120 -0.000 0.000 0.258 82 V C 0.859 176.800 176.094 -0.254 0.000 1.078 82 V CA 2.641 64.811 62.300 -0.218 0.000 1.096 82 V CB -0.134 31.563 31.823 -0.211 0.000 0.740 82 V HN 0.647 nan 8.190 nan 0.000 0.465 83 c N 1.226 119.729 118.600 -0.162 0.000 3.482 83 c HA 0.496 5.066 4.570 -0.000 0.000 0.208 83 c C 0.669 174.652 174.090 -0.177 0.000 1.306 83 c CA -0.208 55.981 56.329 -0.234 0.000 1.254 83 c CB -0.785 41.412 42.510 -0.522 0.000 1.832 83 c HN 0.882 nan 8.230 nan 0.000 0.554 84 D N 0.001 120.329 120.400 -0.121 0.000 2.354 84 D HA 0.268 4.908 4.640 -0.000 0.000 0.209 84 D C 1.588 177.852 176.300 -0.060 0.000 1.015 84 D CA 1.056 54.986 54.000 -0.118 0.000 0.867 84 D CB 0.125 40.850 40.800 -0.125 0.000 0.933 84 D HN 0.820 nan 8.370 nan 0.000 0.520 85 G N -0.644 108.159 108.800 0.004 0.000 2.218 85 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.216 85 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.216 85 G C -0.102 174.980 174.900 0.303 0.000 0.994 85 G CA -0.188 44.988 45.100 0.127 0.000 0.637 85 G HN 0.561 nan 8.290 nan 0.000 0.505 86 H N 1.050 120.119 119.070 -0.002 0.000 2.481 86 H HA 0.379 4.935 4.556 -0.000 0.000 0.333 86 H C -0.167 175.163 175.328 0.003 0.000 1.066 86 H CA -0.974 55.078 56.048 0.007 0.000 1.209 86 H CB 1.103 30.879 29.762 0.023 0.000 1.445 86 H HN 0.059 nan 8.280 nan 0.000 0.488 87 K N 2.897 123.358 120.400 0.101 0.000 2.366 87 K HA -0.071 4.248 4.320 -0.000 0.000 0.279 87 K C -0.042 176.590 176.600 0.054 0.000 1.098 87 K CA 0.228 56.549 56.287 0.057 0.000 1.087 87 K CB 0.550 33.062 32.500 0.020 0.000 0.901 87 K HN 0.630 nan 8.250 nan 0.000 0.463 88 D N 1.000 121.438 120.400 0.064 0.000 2.380 88 D HA -0.004 4.635 4.640 -0.000 0.000 0.212 88 D C 0.316 176.630 176.300 0.022 0.000 1.021 88 D CA 0.284 54.314 54.000 0.050 0.000 0.884 88 D CB 0.394 41.241 40.800 0.078 0.000 1.001 88 D HN 0.398 nan 8.370 nan 0.000 0.506 89 c N 0.930 119.566 118.600 0.061 0.000 2.382 89 c HA 0.195 4.765 4.570 -0.000 0.000 0.363 89 c C 2.110 176.212 174.090 0.020 0.000 1.213 89 c CA -0.641 55.728 56.329 0.068 0.000 2.363 89 c CB 0.714 43.310 42.510 0.142 0.000 2.397 89 c HN 0.404 nan 8.230 nan 0.000 0.573 90 H N 1.796 120.895 119.070 0.049 0.000 2.387 90 H HA -0.102 4.454 4.556 -0.000 0.000 0.299 90 H C 1.328 176.682 175.328 0.043 0.000 1.090 90 H CA 2.155 58.226 56.048 0.038 0.000 1.332 90 H CB 0.061 29.837 29.762 0.024 0.000 1.386 90 H HN 0.717 nan 8.280 nan 0.000 0.516 91 N N -0.155 118.645 118.700 0.167 0.000 2.280 91 N HA 0.142 4.881 4.740 -0.000 0.000 0.192 91 N C 1.002 176.584 175.510 0.120 0.000 1.109 91 N CA 0.751 53.878 53.050 0.127 0.000 0.855 91 N CB 0.385 38.946 38.487 0.124 0.000 0.974 91 N HN 0.192 nan 8.380 nan 0.000 0.482 92 A N 0.012 122.901 122.820 0.114 0.000 2.945 92 A HA -0.345 3.974 4.320 -0.000 0.000 0.263 92 A C 1.444 179.110 177.584 0.136 0.000 1.293 92 A CA 1.313 53.409 52.037 0.098 0.000 0.944 92 A CB -2.989 16.042 19.000 0.052 0.000 1.093 92 A HN 0.710 nan 8.150 nan 0.000 0.786 93 H N 1.461 120.588 119.070 0.095 0.000 2.541 93 H HA -0.108 4.448 4.556 -0.000 0.000 0.289 93 H C 1.118 176.600 175.328 0.255 0.000 1.054 93 H CA 1.604 57.730 56.048 0.130 0.000 1.250 93 H CB -0.020 29.794 29.762 0.086 0.000 1.369 93 H HN 0.846 nan 8.280 nan 0.000 0.578 94 D N -0.447 120.184 120.400 0.386 0.000 2.538 94 D HA 0.010 4.649 4.640 -0.000 0.000 0.234 94 D C 0.367 176.693 176.300 0.043 0.000 1.191 94 D CA 0.025 54.223 54.000 0.329 0.000 0.828 94 D CB 0.294 41.295 40.800 0.335 0.000 0.981 94 D HN 0.251 nan 8.370 nan 0.000 0.490 95 E N 0.253 120.444 120.200 -0.014 0.000 2.534 95 E HA -0.017 4.333 4.350 -0.000 0.000 0.179 95 E C -0.593 175.936 176.600 -0.119 0.000 0.916 95 E CA -0.356 55.992 56.400 -0.086 0.000 1.354 95 E CB 0.190 29.869 29.700 -0.035 0.000 1.321 95 E HN 0.169 nan 8.360 nan 0.000 0.663 96 D N 2.007 122.324 120.400 -0.139 0.000 2.531 96 D HA -0.053 4.587 4.640 -0.000 0.000 0.239 96 D C -1.211 174.983 176.300 -0.177 0.000 1.144 96 D CA -0.926 52.967 54.000 -0.178 0.000 0.869 96 D CB 1.364 41.962 40.800 -0.336 0.000 1.160 96 D HN 0.004 nan 8.370 nan 0.000 0.484 97 P HA -0.224 nan 4.420 nan 0.000 0.216 97 P C 0.855 178.075 177.300 -0.134 0.000 1.167 97 P CA 1.183 64.204 63.100 -0.133 0.000 0.914 97 P CB 0.195 31.840 31.700 -0.093 0.000 0.793 98 D N -0.672 119.665 120.400 -0.105 0.000 2.322 98 D HA -0.100 4.540 4.640 -0.000 0.000 0.210 98 D C 1.917 178.179 176.300 -0.063 0.000 0.983 98 D CA 0.861 54.817 54.000 -0.073 0.000 0.902 98 D CB -0.200 40.570 40.800 -0.050 0.000 0.905 98 D HN 0.114 nan 8.370 nan 0.000 0.483 99 V N 0.186 120.035 119.914 -0.109 0.000 2.649 99 V HA -0.125 3.995 4.120 -0.000 0.000 0.248 99 V C 1.546 177.576 176.094 -0.107 0.000 1.054 99 V CA 0.891 63.151 62.300 -0.067 0.000 1.073 99 V CB 0.154 31.919 31.823 -0.096 0.000 0.699 99 V HN 0.229 nan 8.190 nan 0.000 0.463 100 c N 0.994 119.433 118.600 -0.269 0.000 2.626 100 c HA 0.364 4.934 4.570 -0.000 0.000 0.356 100 c C 0.247 174.180 174.090 -0.262 0.000 1.398 100 c CA -1.230 54.779 56.329 -0.534 0.000 1.678 100 c CB -1.511 40.438 42.510 -0.934 0.000 2.430 100 c HN 0.371 nan 8.230 nan 0.000 0.561 101 D N 1.150 121.509 120.400 -0.068 0.000 2.325 101 D HA 0.108 4.748 4.640 -0.000 0.000 0.251 101 D C 1.176 177.478 176.300 0.003 0.000 1.196 101 D CA 0.379 54.349 54.000 -0.050 0.000 0.866 101 D CB 1.351 42.124 40.800 -0.045 0.000 1.101 101 D HN 0.318 nan 8.370 nan 0.000 0.476 102 T N 1.443 115.993 114.554 -0.008 0.000 2.915 102 T HA -0.160 4.189 4.350 -0.000 0.000 0.269 102 T C 1.963 176.610 174.700 -0.088 0.000 1.071 102 T CA 1.398 63.509 62.100 0.018 0.000 1.132 102 T CB -0.072 68.803 68.868 0.013 0.000 0.878 102 T HN 0.552 nan 8.240 nan 0.000 0.479 103 S N 1.673 117.319 115.700 -0.091 0.000 2.440 103 S HA -0.136 4.334 4.470 -0.000 0.000 0.240 103 S C 2.071 176.563 174.600 -0.179 0.000 1.014 103 S CA 0.949 59.082 58.200 -0.111 0.000 0.980 103 S CB -1.072 62.080 63.200 -0.080 0.000 0.775 103 S HN 0.337 nan 8.310 nan 0.000 0.499 104 V N 1.808 121.549 119.914 -0.289 0.000 2.282 104 V HA -0.129 3.991 4.120 -0.000 0.000 0.249 104 V C 1.942 177.776 176.094 -0.433 0.000 1.057 104 V CA 1.795 63.793 62.300 -0.503 0.000 1.032 104 V CB -1.013 30.285 31.823 -0.874 0.000 0.645 104 V HN 0.798 nan 8.190 nan 0.000 0.447 105 V N -1.800 117.839 119.914 -0.458 0.000 2.699 105 V HA 0.427 4.547 4.120 -0.000 0.000 0.311 105 V C 0.138 176.144 176.094 -0.148 0.000 1.160 105 V CA -0.865 61.281 62.300 -0.255 0.000 1.313 105 V CB -0.054 31.524 31.823 -0.409 0.000 1.553 105 V HN 0.395 nan 8.190 nan 0.000 0.630 106 K N 2.178 122.507 120.400 -0.119 0.000 2.326 106 K HA 0.629 4.949 4.320 -0.000 0.000 0.275 106 K C 0.635 177.194 176.600 -0.069 0.000 1.018 106 K CA 0.282 56.518 56.287 -0.085 0.000 0.962 106 K CB 1.194 33.645 32.500 -0.082 0.000 0.953 106 K HN 0.734 nan 8.250 nan 0.000 0.475 107 A N 2.697 125.489 122.820 -0.047 0.000 2.546 107 A HA 0.349 4.669 4.320 -0.000 0.000 0.243 107 A C 1.135 178.684 177.584 -0.058 0.000 1.063 107 A CA 0.807 52.821 52.037 -0.038 0.000 0.757 107 A CB -0.569 18.419 19.000 -0.021 0.000 0.991 107 A HN 1.124 nan 8.150 nan 0.000 0.503 108 G N 2.116 110.875 108.800 -0.070 0.000 2.213 108 G HA2 -0.214 3.745 3.960 -0.000 0.000 0.226 108 G HA3 -0.214 3.745 3.960 -0.000 0.000 0.226 108 G C 0.175 174.989 174.900 -0.144 0.000 0.992 108 G CA 0.164 45.211 45.100 -0.088 0.000 0.632 108 G HN 0.856 nan 8.290 nan 0.000 0.511 109 N N 0.254 118.841 118.700 -0.189 0.000 2.518 109 N HA 0.506 5.246 4.740 -0.000 0.000 0.266 109 N C 0.017 175.233 175.510 -0.489 0.000 1.196 109 N CA 0.367 53.199 53.050 -0.363 0.000 0.947 109 N CB 1.581 39.828 38.487 -0.401 0.000 1.098 109 N HN 0.398 nan 8.380 nan 0.000 0.450 110 V N 2.072 121.623 119.914 -0.606 0.000 2.588 110 V HA 0.537 4.657 4.120 -0.000 0.000 0.304 110 V C -0.821 174.924 176.094 -0.583 0.000 1.042 110 V CA -0.803 61.221 62.300 -0.461 0.000 0.877 110 V CB 0.788 32.482 31.823 -0.216 0.000 0.996 110 V HN 0.410 nan 8.190 nan 0.000 0.425 111 F N 2.474 122.428 119.950 0.007 0.000 2.482 111 F HA 0.756 5.283 4.527 -0.000 0.000 0.331 111 F C 0.567 176.366 175.800 -0.001 0.000 1.115 111 F CA -0.402 57.603 58.000 0.009 0.000 0.955 111 F CB 2.285 41.290 39.000 0.008 0.000 1.136 111 F HN 0.610 nan 8.300 nan 0.000 0.452 112 S N 1.779 117.582 115.700 0.171 0.000 2.709 112 S HA 1.037 5.507 4.470 -0.000 0.000 0.302 112 S C -0.456 174.201 174.600 0.095 0.000 1.127 112 S CA -0.408 57.856 58.200 0.107 0.000 0.905 112 S CB 2.208 65.451 63.200 0.071 0.000 1.151 112 S HN 1.360 nan 8.310 nan 0.000 0.510 113 G N -0.108 108.738 108.800 0.077 0.000 2.339 113 G HA2 0.410 4.370 3.960 -0.000 0.000 0.302 113 G HA3 0.410 4.370 3.960 -0.000 0.000 0.302 113 G C -1.237 173.694 174.900 0.052 0.000 1.425 113 G CA -0.654 44.483 45.100 0.062 0.000 0.899 113 G HN 0.846 nan 8.290 nan 0.000 0.619 114 T N 0.645 115.219 114.554 0.034 0.000 2.817 114 T HA 0.545 4.895 4.350 -0.000 0.000 0.293 114 T C 0.372 175.037 174.700 -0.059 0.000 0.964 114 T CA 0.130 62.230 62.100 0.000 0.000 1.085 114 T CB 1.460 70.326 68.868 -0.003 0.000 0.921 114 T HN 0.815 nan 8.240 nan 0.000 0.502 115 S N 3.163 118.757 115.700 -0.177 0.000 2.474 115 S HA 0.412 4.882 4.470 -0.000 0.000 0.320 115 S C 0.275 174.661 174.600 -0.357 0.000 1.067 115 S CA -0.957 57.042 58.200 -0.335 0.000 1.127 115 S CB -0.211 62.736 63.200 -0.422 0.000 0.971 115 S HN 0.804 nan 8.310 nan 0.000 0.472 116 T N 3.242 117.656 114.554 -0.232 0.000 2.771 116 T HA 0.487 4.837 4.350 -0.000 0.000 0.291 116 T C -0.498 174.138 174.700 -0.108 0.000 0.954 116 T CA -0.627 61.419 62.100 -0.090 0.000 1.045 116 T CB 0.140 68.981 68.868 -0.046 0.000 0.917 116 T HN 0.608 nan 8.240 nan 0.000 0.484 117 W N 3.439 124.774 121.300 0.057 0.000 2.417 117 W HA 0.436 5.096 4.660 -0.000 0.000 0.317 117 W C 1.181 177.819 176.519 0.198 0.000 1.121 117 W CA -0.521 56.906 57.345 0.137 0.000 1.208 117 W CB 0.766 30.279 29.460 0.089 0.000 1.253 117 W HN 0.898 nan 8.180 nan 0.000 0.533 118 H N 0.673 119.883 119.070 0.232 0.000 3.297 118 H HA 0.360 4.916 4.556 -0.000 0.000 0.254 118 H C 0.574 175.981 175.328 0.132 0.000 1.192 118 H CA 0.298 56.431 56.048 0.141 0.000 1.058 118 H CB 0.054 29.855 29.762 0.065 0.000 1.777 118 H HN 0.608 nan 8.280 nan 0.000 0.696 119 G N 0.126 108.859 108.800 -0.112 0.000 2.613 119 G HA2 0.108 4.068 3.960 -0.000 0.000 0.208 119 G HA3 0.108 4.068 3.960 -0.000 0.000 0.208 119 G C 0.453 175.375 174.900 0.037 0.000 1.318 119 G CA 0.677 45.681 45.100 -0.161 0.000 0.559 119 G HN 0.372 nan 8.290 nan 0.000 1.015 120 c N 1.213 119.906 118.600 0.155 0.000 3.101 120 c HA 0.763 5.333 4.570 -0.000 0.000 0.253 120 c C -0.307 173.772 174.090 -0.018 0.000 1.754 120 c CA -0.703 55.682 56.329 0.092 0.000 1.756 120 c CB -1.264 41.317 42.510 0.119 0.000 3.227 120 c HN 0.234 nan 8.230 nan 0.000 0.483 121 L N 0.247 121.424 121.223 -0.076 0.000 2.592 121 L HA 0.483 4.823 4.340 -0.000 0.000 0.258 121 L C -0.094 176.650 176.870 -0.210 0.000 0.926 121 L CA -0.256 54.409 54.840 -0.291 0.000 0.885 121 L CB 1.570 43.153 42.059 -0.794 0.000 1.380 121 L HN 0.048 nan 8.230 nan 0.000 0.415 122 A N 3.017 125.739 122.820 -0.163 0.000 3.135 122 A HA 0.369 4.689 4.320 -0.000 0.000 0.253 122 A C 0.232 177.751 177.584 -0.107 0.000 1.638 122 A CA -0.145 51.840 52.037 -0.087 0.000 1.295 122 A CB -0.599 18.366 19.000 -0.058 0.000 1.106 122 A HN 0.624 nan 8.150 nan 0.000 0.648 123 R N 0.934 121.329 120.500 -0.174 0.000 2.428 123 R HA 0.348 4.688 4.340 -0.000 0.000 0.294 123 R C -0.487 175.864 176.300 0.085 0.000 1.000 123 R CA -0.699 55.331 56.100 -0.116 0.000 0.960 123 R CB 1.137 31.217 30.300 -0.366 0.000 1.076 123 R HN 0.445 nan 8.270 nan 0.000 0.475 124 E N 1.618 121.894 120.200 0.126 0.000 2.343 124 E HA 0.011 4.360 4.350 -0.000 0.000 0.269 124 E C -0.654 176.076 176.600 0.216 0.000 1.047 124 E CA -0.275 56.213 56.400 0.147 0.000 0.874 124 E CB 0.653 30.420 29.700 0.111 0.000 1.033 124 E HN 0.350 nan 8.360 nan 0.000 0.409 125 D N 2.523 123.020 120.400 0.162 0.000 2.659 125 D HA -0.069 4.571 4.640 -0.000 0.000 0.264 125 D C 0.271 176.653 176.300 0.138 0.000 1.329 125 D CA 0.967 55.036 54.000 0.115 0.000 0.963 125 D CB -0.301 40.540 40.800 0.068 0.000 1.136 125 D HN 0.377 nan 8.370 nan 0.000 0.554 126 H N -0.794 118.397 119.070 0.201 0.000 2.858 126 H HA 0.724 5.280 4.556 -0.000 0.000 0.318 126 H C -0.831 174.586 175.328 0.149 0.000 1.419 126 H CA -1.301 54.844 56.048 0.162 0.000 1.373 126 H CB 0.720 30.591 29.762 0.181 0.000 1.915 126 H HN 0.054 nan 8.280 nan 0.000 0.704 127 V N 0.120 120.304 119.914 0.449 0.000 2.667 127 V HA 0.631 4.750 4.120 -0.000 0.000 0.308 127 V C -0.725 175.622 176.094 0.421 0.000 1.048 127 V CA -0.181 62.302 62.300 0.305 0.000 0.928 127 V CB 1.733 33.659 31.823 0.173 0.000 1.004 127 V HN 1.047 nan 8.190 nan 0.000 0.444 128 T N 5.787 120.497 114.554 0.261 0.000 2.912 128 T HA 0.591 4.940 4.350 -0.000 0.000 0.288 128 T C -0.704 174.076 174.700 0.133 0.000 1.030 128 T CA -0.514 61.723 62.100 0.229 0.000 1.020 128 T CB 1.319 70.317 68.868 0.217 0.000 1.056 128 T HN 0.820 nan 8.240 nan 0.000 0.480 129 R N 2.756 123.315 120.500 0.098 0.000 2.576 129 R HA 0.449 4.788 4.340 -0.000 0.000 0.283 129 R C -1.046 175.280 176.300 0.043 0.000 1.493 129 R CA -0.419 55.721 56.100 0.068 0.000 1.170 129 R CB 0.113 30.439 30.300 0.045 0.000 1.189 129 R HN 0.593 nan 8.270 nan 0.000 0.542 130 I N 3.058 123.678 120.570 0.084 0.000 2.396 130 I HA 0.173 4.343 4.170 -0.000 0.000 0.289 130 I C 0.300 176.480 176.117 0.106 0.000 1.056 130 I CA -0.112 61.237 61.300 0.083 0.000 1.365 130 I CB 1.703 39.785 38.000 0.136 0.000 1.407 130 I HN 0.453 nan 8.210 nan 0.000 0.509 131 T N 7.039 121.605 114.554 0.020 0.000 2.890 131 T HA 0.416 4.766 4.350 -0.000 0.000 0.295 131 T C -0.285 174.405 174.700 -0.017 0.000 0.993 131 T CA -0.746 61.340 62.100 -0.023 0.000 0.979 131 T CB 0.610 69.443 68.868 -0.058 0.000 0.967 131 T HN 0.250 nan 8.240 nan 0.000 0.441 132 I N 5.978 126.546 120.570 -0.003 0.000 2.581 132 I HA 0.091 4.261 4.170 -0.000 0.000 0.285 132 I C 1.709 177.814 176.117 -0.019 0.000 1.129 132 I CA 0.395 61.699 61.300 0.006 0.000 1.397 132 I CB 0.249 38.259 38.000 0.016 0.000 1.399 132 I HN 0.789 nan 8.210 nan 0.000 0.537 133 T N 5.264 119.811 114.554 -0.012 0.000 2.706 133 T HA 0.161 4.511 4.350 -0.000 0.000 0.255 133 T C 0.819 175.518 174.700 -0.002 0.000 1.048 133 T CA 1.028 63.120 62.100 -0.013 0.000 1.153 133 T CB 0.243 69.105 68.868 -0.011 0.000 0.865 133 T HN 0.758 nan 8.240 nan 0.000 0.414 134 A N 0.767 123.595 122.820 0.014 0.000 2.530 134 A HA 0.739 5.059 4.320 -0.000 0.000 0.288 134 A C -1.055 176.554 177.584 0.042 0.000 1.172 134 A CA -0.602 51.450 52.037 0.025 0.000 0.733 134 A CB 1.474 20.493 19.000 0.032 0.000 1.320 134 A HN 0.480 nan 8.150 nan 0.000 0.419 135 S N 0.317 116.047 115.700 0.050 0.000 2.461 135 S HA 0.458 4.927 4.470 -0.000 0.000 0.245 135 S C -1.175 173.478 174.600 0.090 0.000 1.039 135 S CA -0.789 57.452 58.200 0.069 0.000 1.077 135 S CB 0.319 63.537 63.200 0.030 0.000 1.171 135 S HN 0.699 nan 8.310 nan 0.000 0.433 136 K N 2.099 122.587 120.400 0.147 0.000 2.098 136 K HA 0.570 4.890 4.320 -0.000 0.000 0.258 136 K C -0.200 176.536 176.600 0.227 0.000 0.973 136 K CA -0.885 55.497 56.287 0.158 0.000 0.898 136 K CB 1.365 33.955 32.500 0.149 0.000 1.057 136 K HN 0.621 nan 8.250 nan 0.000 0.447 137 R N 2.171 122.771 120.500 0.168 0.000 2.576 137 R HA 0.111 4.451 4.340 -0.000 0.000 0.283 137 R C -0.796 175.553 176.300 0.082 0.000 1.493 137 R CA -0.680 55.517 56.100 0.162 0.000 1.170 137 R CB 0.539 30.894 30.300 0.093 0.000 1.189 137 R HN 0.526 nan 8.270 nan 0.000 0.542 138 R N 3.048 123.588 120.500 0.067 0.000 2.526 138 R HA -0.120 4.220 4.340 -0.000 0.000 0.319 138 R C 0.598 176.746 176.300 -0.254 0.000 0.888 138 R CA 0.449 56.407 56.100 -0.237 0.000 1.127 138 R CB 0.222 30.170 30.300 -0.586 0.000 0.888 138 R HN 0.593 nan 8.270 nan 0.000 0.410 139 K N 2.066 122.393 120.400 -0.122 0.000 2.442 139 K HA -0.143 4.176 4.320 -0.000 0.000 0.198 139 K C 1.134 177.774 176.600 0.066 0.000 1.044 139 K CA 1.236 57.525 56.287 0.003 0.000 0.948 139 K CB -0.024 32.524 32.500 0.081 0.000 0.762 139 K HN 0.505 nan 8.250 nan 0.000 0.472 140 F N -2.646 117.396 119.950 0.154 0.000 2.653 140 F HA 0.303 4.830 4.527 -0.000 0.000 0.304 140 F C -0.066 175.901 175.800 0.278 0.000 1.092 140 F CA -0.945 57.153 58.000 0.163 0.000 1.279 140 F CB 0.018 39.088 39.000 0.117 0.000 1.044 140 F HN -0.202 nan 8.300 nan 0.000 0.564 141 F N 1.973 121.774 119.950 -0.248 0.000 3.397 141 F HA 0.176 4.703 4.527 -0.000 0.000 0.406 141 F C 0.908 176.688 175.800 -0.034 0.000 1.166 141 F CA -0.281 57.671 58.000 -0.081 0.000 1.322 141 F CB 0.383 39.344 39.000 -0.066 0.000 2.322 141 F HN 0.009 nan 8.300 nan 0.000 0.709 142 T N 0.016 114.440 114.554 -0.217 0.000 3.023 142 T HA 0.022 4.372 4.350 -0.000 0.000 0.266 142 T C 1.971 176.540 174.700 -0.217 0.000 1.093 142 T CA 0.880 62.875 62.100 -0.174 0.000 1.129 142 T CB 0.086 68.900 68.868 -0.090 0.000 0.899 142 T HN 0.525 nan 8.240 nan 0.000 0.491 143 A N 1.431 123.955 122.820 -0.492 0.000 2.285 143 A HA 0.025 4.345 4.320 -0.000 0.000 0.214 143 A C 1.026 178.384 177.584 -0.377 0.000 1.188 143 A CA 0.645 52.465 52.037 -0.362 0.000 0.707 143 A CB -0.314 18.395 19.000 -0.486 0.000 0.771 143 A HN 0.412 nan 8.150 nan 0.000 0.488 144 R N -0.733 119.465 120.500 -0.503 0.000 2.626 144 R HA 0.433 4.773 4.340 -0.000 0.000 0.274 144 R C -1.520 174.383 176.300 -0.663 0.000 1.031 144 R CA -0.715 54.969 56.100 -0.693 0.000 0.898 144 R CB 1.082 30.855 30.300 -0.878 0.000 1.222 144 R HN 0.068 nan 8.270 nan 0.000 0.455 145 I N 2.654 122.841 120.570 -0.638 0.000 2.307 145 I HA 0.262 4.432 4.170 -0.000 0.000 0.289 145 I C -0.254 175.637 176.117 -0.377 0.000 1.021 145 I CA -0.934 60.166 61.300 -0.333 0.000 1.224 145 I CB 0.373 38.300 38.000 -0.121 0.000 1.376 145 I HN 0.381 nan 8.210 nan 0.000 0.470 146 W N 8.263 129.596 121.300 0.056 0.000 2.261 146 W HA 0.631 5.291 4.660 -0.000 0.000 0.323 146 W C 0.122 176.680 176.519 0.065 0.000 1.243 146 W CA -0.503 56.893 57.345 0.084 0.000 1.210 146 W CB 0.662 30.157 29.460 0.058 0.000 1.149 146 W HN 0.323 nan 8.180 nan 0.000 0.562 147 L N 0.077 121.457 121.223 0.260 0.000 2.540 147 L HA 0.735 5.075 4.340 -0.000 0.000 0.256 147 L C -0.864 176.087 176.870 0.136 0.000 1.001 147 L CA -1.567 53.367 54.840 0.156 0.000 0.843 147 L CB 1.961 44.070 42.059 0.083 0.000 1.436 147 L HN 0.407 nan 8.230 nan 0.000 0.410 148 R N 1.070 121.623 120.500 0.090 0.000 2.664 148 R HA 0.950 5.289 4.340 -0.000 0.000 0.286 148 R C -0.808 175.509 176.300 0.028 0.000 0.967 148 R CA -0.524 55.613 56.100 0.062 0.000 0.933 148 R CB 2.145 32.474 30.300 0.048 0.000 1.146 148 R HN 0.942 nan 8.270 nan 0.000 0.468 149 A N 1.646 124.464 122.820 -0.004 0.000 2.602 149 A HA 0.564 4.883 4.320 -0.000 0.000 0.290 149 A C -2.046 175.467 177.584 -0.118 0.000 1.114 149 A CA -0.659 51.354 52.037 -0.040 0.000 0.683 149 A CB 1.662 20.653 19.000 -0.015 0.000 1.281 149 A HN 0.464 nan 8.150 nan 0.000 0.416 150 L N 1.208 122.350 121.223 -0.134 0.000 2.319 150 L HA 0.710 5.050 4.340 -0.000 0.000 0.281 150 L C -1.175 175.539 176.870 -0.259 0.000 1.005 150 L CA -0.429 54.287 54.840 -0.207 0.000 0.828 150 L CB 1.404 43.389 42.059 -0.123 0.000 1.227 150 L HN 0.440 nan 8.230 nan 0.000 0.415 151 V N 5.108 124.723 119.914 -0.499 0.000 2.370 151 V HA 0.525 4.645 4.120 -0.000 0.000 0.283 151 V C -0.083 175.863 176.094 -0.247 0.000 1.023 151 V CA -0.593 61.452 62.300 -0.426 0.000 0.857 151 V CB 1.201 32.588 31.823 -0.728 0.000 0.985 151 V HN 0.781 nan 8.190 nan 0.000 0.443 152 E N 2.405 122.564 120.200 -0.068 0.000 2.244 152 E HA 0.681 5.031 4.350 -0.000 0.000 0.266 152 E C -0.944 175.699 176.600 0.070 0.000 0.914 152 E CA -0.674 55.728 56.400 0.004 0.000 0.794 152 E CB 2.197 31.896 29.700 -0.002 0.000 1.210 152 E HN 0.538 nan 8.360 nan 0.000 0.414 153 S N 1.733 117.473 115.700 0.066 0.000 2.524 153 S HA 0.116 4.586 4.470 -0.000 0.000 0.227 153 S C -0.938 173.639 174.600 -0.038 0.000 1.304 153 S CA -0.631 57.590 58.200 0.035 0.000 1.185 153 S CB 0.576 63.759 63.200 -0.028 0.000 1.104 153 S HN 0.393 nan 8.310 nan 0.000 0.475 154 E N 3.529 123.748 120.200 0.032 0.000 1.881 154 E HA 0.178 4.528 4.350 -0.000 0.000 0.264 154 E C 0.001 176.617 176.600 0.027 0.000 1.243 154 E CA 0.059 56.477 56.400 0.031 0.000 0.965 154 E CB -0.013 29.722 29.700 0.060 0.000 1.055 154 E HN 0.541 nan 8.360 nan 0.000 0.412 155 L N -0.113 121.088 121.223 -0.037 0.000 2.341 155 L HA 0.626 4.966 4.340 -0.000 0.000 0.267 155 L C -0.367 176.511 176.870 0.014 0.000 1.009 155 L CA -1.068 53.762 54.840 -0.016 0.000 0.819 155 L CB 1.954 43.914 42.059 -0.165 0.000 1.323 155 L HN 0.173 nan 8.230 nan 0.000 0.425 156 E N 2.198 122.425 120.200 0.045 0.000 2.227 156 E HA 0.441 4.791 4.350 -0.000 0.000 0.282 156 E C -0.822 175.800 176.600 0.036 0.000 1.015 156 E CA -0.496 55.929 56.400 0.041 0.000 0.823 156 E CB 1.402 31.134 29.700 0.052 0.000 1.081 156 E HN 0.707 nan 8.360 nan 0.000 0.396 157 R N 1.216 121.739 120.500 0.039 0.000 3.378 157 R HA 0.221 4.561 4.340 -0.000 0.000 0.224 157 R C -0.250 176.113 176.300 0.105 0.000 1.689 157 R CA -0.925 55.207 56.100 0.053 0.000 0.985 157 R CB 0.392 30.718 30.300 0.044 0.000 1.957 157 R HN 0.604 nan 8.270 nan 0.000 0.541 158 H N 0.041 119.107 119.070 -0.007 0.000 3.342 158 H HA -0.027 4.528 4.556 -0.000 0.000 0.233 158 H C 0.518 175.846 175.328 -0.000 0.000 0.967 158 H CA 0.922 56.967 56.048 -0.004 0.000 1.404 158 H CB -0.341 29.417 29.762 -0.007 0.000 1.560 158 H HN 0.720 nan 8.280 nan 0.000 0.510 159 G N 4.097 113.001 108.800 0.173 0.000 3.185 159 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.242 159 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.242 159 G C -0.181 174.739 174.900 0.034 0.000 1.754 159 G CA 0.131 45.261 45.100 0.050 0.000 1.225 159 G HN 0.567 nan 8.290 nan 0.000 0.539 160 E N 0.465 120.671 120.200 0.010 0.000 2.672 160 E HA 0.419 4.769 4.350 -0.000 0.000 0.235 160 E C -0.393 176.218 176.600 0.018 0.000 0.906 160 E CA -1.019 55.390 56.400 0.014 0.000 0.973 160 E CB 0.459 30.161 29.700 0.004 0.000 1.478 160 E HN 0.353 nan 8.360 nan 0.000 0.430 161 N N 0.891 119.601 118.700 0.018 0.000 2.452 161 N HA 0.088 4.828 4.740 -0.000 0.000 0.266 161 N C -0.638 174.881 175.510 0.014 0.000 1.209 161 N CA 0.251 53.314 53.050 0.020 0.000 0.929 161 N CB 0.817 39.318 38.487 0.022 0.000 1.063 161 N HN 0.096 nan 8.380 nan 0.000 0.472 162 V N 1.385 121.307 119.914 0.014 0.000 3.181 162 V HA 0.548 4.668 4.120 -0.000 0.000 0.314 162 V C 0.315 176.415 176.094 0.011 0.000 1.173 162 V CA -0.632 61.674 62.300 0.011 0.000 1.052 162 V CB 2.274 34.102 31.823 0.009 0.000 1.123 162 V HN 0.553 nan 8.190 nan 0.000 0.454 163 T N 1.184 115.748 114.554 0.016 0.000 3.050 163 T HA 0.262 4.612 4.350 -0.000 0.000 0.310 163 T C -0.694 174.031 174.700 0.041 0.000 0.978 163 T CA -0.188 61.925 62.100 0.021 0.000 1.013 163 T CB 1.228 70.110 68.868 0.023 0.000 1.000 163 T HN 0.620 nan 8.240 nan 0.000 0.447 164 S N 3.395 119.123 115.700 0.048 0.000 2.466 164 S HA 0.601 5.070 4.470 -0.000 0.000 0.313 164 S C 0.223 174.908 174.600 0.141 0.000 1.078 164 S CA -0.627 57.642 58.200 0.115 0.000 1.115 164 S CB -0.267 63.008 63.200 0.125 0.000 1.006 164 S HN 0.770 nan 8.310 nan 0.000 0.487 165 S N 3.931 119.704 115.700 0.122 0.000 2.689 165 S HA 0.955 5.425 4.470 -0.000 0.000 0.306 165 S C -0.681 173.980 174.600 0.102 0.000 1.104 165 S CA -0.846 57.400 58.200 0.077 0.000 0.973 165 S CB 1.343 64.551 63.200 0.013 0.000 1.121 165 S HN 0.908 nan 8.310 nan 0.000 0.523 166 F N -1.492 118.329 119.950 -0.215 0.000 2.719 166 F HA 0.591 5.117 4.527 -0.000 0.000 0.309 166 F C -1.403 174.336 175.800 -0.101 0.000 1.138 166 F CA -1.162 56.714 58.000 -0.207 0.000 0.943 166 F CB 0.811 39.519 39.000 -0.487 0.000 1.304 166 F HN 0.470 nan 8.300 nan 0.000 0.445 167 N N 1.502 120.199 118.700 -0.005 0.000 2.518 167 N HA 0.703 5.443 4.740 -0.000 0.000 0.283 167 N C -0.891 174.617 175.510 -0.003 0.000 1.119 167 N CA -0.133 52.870 53.050 -0.080 0.000 0.983 167 N CB 1.946 40.438 38.487 0.007 0.000 1.139 167 N HN 0.965 nan 8.380 nan 0.000 0.465 168 A N 1.301 124.076 122.820 -0.075 0.000 2.469 168 A HA 0.673 4.993 4.320 -0.000 0.000 0.299 168 A C -0.799 176.826 177.584 0.067 0.000 1.098 168 A CA -0.759 51.306 52.037 0.047 0.000 0.737 168 A CB 1.626 20.617 19.000 -0.015 0.000 1.312 168 A HN 0.695 nan 8.150 nan 0.000 0.414 169 K N 0.436 120.909 120.400 0.122 0.000 2.426 169 K HA 0.867 5.187 4.320 -0.000 0.000 0.251 169 K C -0.078 176.634 176.600 0.186 0.000 0.941 169 K CA -0.302 56.068 56.287 0.138 0.000 0.808 169 K CB 2.301 34.878 32.500 0.129 0.000 1.265 169 K HN 1.564 nan 8.250 nan 0.000 0.432 170 G N 0.771 109.712 108.800 0.235 0.000 2.393 170 G HA2 0.399 4.358 3.960 -0.000 0.000 0.264 170 G HA3 0.399 4.358 3.960 -0.000 0.000 0.264 170 G C -2.139 173.005 174.900 0.407 0.000 1.221 170 G CA -0.307 44.990 45.100 0.328 0.000 0.912 170 G HN 0.804 nan 8.290 nan 0.000 0.483 171 Y N -1.650 118.653 120.300 0.005 0.000 2.670 171 Y HA 0.834 5.383 4.550 -0.000 0.000 0.334 171 Y C -1.859 173.946 175.900 -0.160 0.000 1.185 171 Y CA -2.854 55.138 58.100 -0.180 0.000 1.053 171 Y CB 1.245 39.422 38.460 -0.473 0.000 1.298 171 Y HN 0.987 nan 8.280 nan 0.000 0.459 172 Y N 2.179 122.177 120.300 -0.503 0.000 2.376 172 Y HA 0.510 5.060 4.550 -0.000 0.000 0.340 172 Y C -1.274 174.175 175.900 -0.752 0.000 0.965 172 Y CA -1.340 56.407 58.100 -0.588 0.000 1.078 172 Y CB 1.820 40.001 38.460 -0.464 0.000 1.193 172 Y HN 0.932 nan 8.280 nan 0.000 0.452 173 N N 5.795 123.710 118.700 -1.309 0.000 2.446 173 N HA 0.213 4.952 4.740 -0.000 0.000 0.265 173 N C 0.109 174.855 175.510 -1.272 0.000 0.975 173 N CA -0.527 51.862 53.050 -1.102 0.000 0.928 173 N CB 0.665 38.786 38.487 -0.611 0.000 1.160 173 N HN 0.709 nan 8.380 nan 0.000 0.495 174 F N 2.646 122.112 119.950 -0.807 0.000 2.095 174 F HA -0.188 4.339 4.527 -0.000 0.000 0.298 174 F C 2.618 178.144 175.800 -0.457 0.000 1.104 174 F CA 1.261 58.907 58.000 -0.591 0.000 1.232 174 F CB -0.403 38.364 39.000 -0.388 0.000 0.987 174 F HN 0.599 nan 8.300 nan 0.000 0.475 175 A N 0.271 122.920 122.820 -0.284 0.000 1.915 175 A HA -0.291 4.028 4.320 -0.000 0.000 0.220 175 A C 2.160 179.709 177.584 -0.057 0.000 1.198 175 A CA 2.793 54.656 52.037 -0.291 0.000 0.647 175 A CB -1.196 17.690 19.000 -0.190 0.000 0.825 175 A HN 0.448 nan 8.150 nan 0.000 0.456 176 S N -2.732 112.887 115.700 -0.135 0.000 2.539 176 S HA 0.316 4.785 4.470 -0.000 0.000 0.221 176 S C 0.652 175.191 174.600 -0.101 0.000 0.987 176 S CA 0.317 58.471 58.200 -0.076 0.000 0.929 176 S CB 0.059 63.205 63.200 -0.091 0.000 0.832 176 S HN 0.523 nan 8.310 nan 0.000 0.492 177 R N 1.084 121.461 120.500 -0.204 0.000 3.516 177 R HA -0.138 4.202 4.340 -0.000 0.000 0.271 177 R C -0.638 175.672 176.300 0.017 0.000 1.098 177 R CA 0.546 56.596 56.100 -0.083 0.000 0.732 177 R CB -1.578 28.817 30.300 0.160 0.000 1.152 177 R HN 0.507 nan 8.270 nan 0.000 0.455 178 R N 0.760 121.121 120.500 -0.233 0.000 2.428 178 R HA 0.423 4.763 4.340 -0.000 0.000 0.294 178 R C -0.319 175.872 176.300 -0.182 0.000 1.000 178 R CA -0.936 55.058 56.100 -0.176 0.000 0.960 178 R CB 1.158 31.311 30.300 -0.245 0.000 1.076 178 R HN 0.009 nan 8.270 nan 0.000 0.475 179 L N 4.256 125.431 121.223 -0.079 0.000 2.343 179 L HA 0.495 4.835 4.340 -0.000 0.000 0.278 179 L C -1.155 175.620 176.870 -0.158 0.000 0.996 179 L CA -0.170 54.638 54.840 -0.055 0.000 0.831 179 L CB 1.233 43.347 42.059 0.093 0.000 1.232 179 L HN 0.532 nan 8.230 nan 0.000 0.413 180 I N 6.274 126.696 120.570 -0.246 0.000 2.378 180 I HA 0.388 4.558 4.170 -0.000 0.000 0.291 180 I C -0.865 175.279 176.117 0.045 0.000 0.992 180 I CA -0.558 60.684 61.300 -0.097 0.000 1.154 180 I CB 1.641 39.602 38.000 -0.065 0.000 1.315 180 I HN 0.503 nan 8.210 nan 0.000 0.448 181 L N 7.187 128.457 121.223 0.078 0.000 2.343 181 L HA 0.475 4.815 4.340 -0.000 0.000 0.278 181 L C -0.935 176.047 176.870 0.186 0.000 0.996 181 L CA -0.660 54.254 54.840 0.123 0.000 0.831 181 L CB 1.601 43.707 42.059 0.079 0.000 1.232 181 L HN 0.360 nan 8.230 nan 0.000 0.413 182 L N 5.621 126.967 121.223 0.206 0.000 2.334 182 L HA 0.647 4.986 4.340 -0.000 0.000 0.272 182 L C -2.090 174.948 176.870 0.281 0.000 1.020 182 L CA -1.929 53.045 54.840 0.223 0.000 0.812 182 L CB 1.126 43.292 42.059 0.179 0.000 1.264 182 L HN 0.301 nan 8.230 nan 0.000 0.439 183 P HA 0.076 nan 4.420 nan 0.000 0.275 183 P C -0.618 176.810 177.300 0.212 0.000 1.227 183 P CA -0.336 62.976 63.100 0.354 0.000 0.781 183 P CB 0.361 32.149 31.700 0.147 0.000 0.906 184 T N 2.915 117.590 114.554 0.203 0.000 4.475 184 T HA 0.024 4.374 4.350 -0.000 0.000 0.254 184 T C 0.484 175.218 174.700 0.056 0.000 1.160 184 T CA 0.075 62.240 62.100 0.108 0.000 1.091 184 T CB -1.380 67.538 68.868 0.084 0.000 1.377 184 T HN 0.497 nan 8.240 nan 0.000 1.057 185 D N 0.118 120.547 120.400 0.049 0.000 3.018 185 D HA -0.188 4.452 4.640 -0.000 0.000 0.224 185 D C 0.454 176.710 176.300 -0.073 0.000 1.185 185 D CA 1.521 55.518 54.000 -0.003 0.000 0.858 185 D CB -1.549 39.236 40.800 -0.026 0.000 1.112 185 D HN 0.857 nan 8.370 nan 0.000 0.415 186 D N 0.694 121.090 120.400 -0.007 0.000 2.376 186 D HA -0.022 4.618 4.640 -0.000 0.000 0.278 186 D C 1.361 177.685 176.300 0.040 0.000 1.384 186 D CA 0.501 54.496 54.000 -0.008 0.000 1.033 186 D CB -1.042 nan 40.800 nan 0.000 1.102 186 D HN 0.579 nan 8.370 nan 0.000 0.530 187 H N -0.643 118.454 119.070 0.045 0.000 2.602 187 H HA -0.002 4.554 4.556 -0.000 0.000 0.285 187 H C -0.186 175.125 175.328 -0.028 0.000 1.093 187 H CA 0.108 56.161 56.048 0.008 0.000 1.201 187 H CB 0.234 30.003 29.762 0.011 0.000 1.294 187 H HN 0.519 nan 8.280 nan 0.000 0.633 188 D N 0.988 121.463 120.400 0.125 0.000 2.349 188 D HA -0.011 4.629 4.640 -0.000 0.000 0.214 188 D C -0.102 176.047 176.300 -0.251 0.000 1.063 188 D CA 0.173 54.139 54.000 -0.056 0.000 0.847 188 D CB 0.054 40.820 40.800 -0.056 0.000 0.933 188 D HN 0.332 nan 8.370 nan 0.000 0.513 189 D N 1.377 121.676 120.400 -0.168 0.000 3.729 189 D HA -0.176 4.464 4.640 -0.000 0.000 0.242 189 D C -0.844 175.258 176.300 -0.329 0.000 1.091 189 D CA 0.701 54.592 54.000 -0.182 0.000 1.096 189 D CB -0.909 39.813 40.800 -0.131 0.000 0.901 189 D HN 0.293 nan 8.370 nan 0.000 0.416 190 H N 1.877 120.801 119.070 -0.242 0.000 2.499 190 H HA 0.356 4.911 4.556 -0.000 0.000 0.340 190 H C 0.459 175.629 175.328 -0.263 0.000 1.148 190 H CA -0.712 55.092 56.048 -0.408 0.000 1.215 190 H CB 1.197 30.296 29.762 -1.105 0.000 1.529 190 H HN 0.148 nan 8.280 nan 0.000 0.510 191 L N 2.130 123.374 121.223 0.035 0.000 2.313 191 L HA 0.182 4.521 4.340 -0.000 0.000 0.282 191 L C 0.972 177.929 176.870 0.144 0.000 1.092 191 L CA -0.291 54.621 54.840 0.120 0.000 0.831 191 L CB 0.049 42.263 42.059 0.259 0.000 1.159 191 L HN 0.643 nan 8.230 nan 0.000 0.442 192 A N 4.335 127.234 122.820 0.132 0.000 2.531 192 A HA 0.251 4.571 4.320 -0.000 0.000 0.236 192 A C 0.112 177.796 177.584 0.166 0.000 1.062 192 A CA 0.034 52.179 52.037 0.181 0.000 0.760 192 A CB 0.467 19.552 19.000 0.142 0.000 0.995 192 A HN 0.548 nan 8.150 nan 0.000 0.501 193 V N 3.463 123.486 119.914 0.181 0.000 2.612 193 V HA 0.673 4.793 4.120 -0.000 0.000 0.301 193 V C -0.501 175.610 176.094 0.028 0.000 1.046 193 V CA -0.284 62.072 62.300 0.093 0.000 0.946 193 V CB 1.738 33.617 31.823 0.093 0.000 1.003 193 V HN 0.759 nan 8.190 nan 0.000 0.459 194 V N 5.410 125.301 119.914 -0.038 0.000 2.612 194 V HA 0.459 4.579 4.120 -0.000 0.000 0.301 194 V C -0.627 175.358 176.094 -0.182 0.000 1.059 194 V CA -0.499 61.754 62.300 -0.078 0.000 0.886 194 V CB 1.618 33.422 31.823 -0.031 0.000 1.007 194 V HN 1.058 nan 8.190 nan 0.000 0.426 195 c N 2.907 121.372 118.600 -0.225 0.000 2.507 195 c HA 0.819 5.389 4.570 -0.000 0.000 0.319 195 c C 0.399 174.302 174.090 -0.312 0.000 1.208 195 c CA -0.580 55.527 56.329 -0.371 0.000 1.619 195 c CB 1.856 44.056 42.510 -0.517 0.000 2.230 195 c HN 0.831 nan 8.230 nan 0.000 0.492 196 S N 0.706 116.177 115.700 -0.382 0.000 2.502 196 S HA 0.543 5.013 4.470 -0.000 0.000 0.304 196 S C -0.644 173.765 174.600 -0.318 0.000 1.097 196 S CA -0.336 57.729 58.200 -0.224 0.000 1.045 196 S CB 0.584 63.681 63.200 -0.171 0.000 1.019 196 S HN 0.574 nan 8.310 nan 0.000 0.481 197 F N 3.271 123.160 119.950 -0.102 0.000 2.980 197 F HA 0.209 4.736 4.527 -0.000 0.000 0.299 197 F C 1.062 176.833 175.800 -0.049 0.000 1.211 197 F CA -0.779 57.171 58.000 -0.083 0.000 1.328 197 F CB -0.002 38.974 39.000 -0.039 0.000 1.154 197 F HN 0.487 nan 8.300 nan 0.000 0.528 198 N N 0.790 119.501 118.700 0.017 0.000 2.482 198 N HA 0.230 4.970 4.740 -0.000 0.000 0.242 198 N C 0.445 175.947 175.510 -0.013 0.000 1.100 198 N CA -0.177 52.877 53.050 0.008 0.000 0.946 198 N CB 1.069 39.541 38.487 -0.025 0.000 1.227 198 N HN 0.304 nan 8.380 nan 0.000 0.508 199 R N 0.647 121.150 120.500 0.006 0.000 2.371 199 R HA 0.183 4.523 4.340 -0.000 0.000 0.261 199 R C 0.823 177.083 176.300 -0.066 0.000 0.768 199 R CA 0.627 56.713 56.100 -0.023 0.000 0.992 199 R CB -0.153 30.151 30.300 0.007 0.000 1.687 199 R HN 0.709 nan 8.270 nan 0.000 0.463 200 G N 0.708 109.485 108.800 -0.038 0.000 2.175 200 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.244 200 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.244 200 G C -0.361 174.510 174.900 -0.049 0.000 0.982 200 G CA 0.547 45.602 45.100 -0.076 0.000 0.641 200 G HN 0.528 nan 8.290 nan 0.000 0.527 201 D N -1.698 118.716 120.400 0.022 0.000 2.744 201 D HA 0.551 5.191 4.640 -0.000 0.000 0.304 201 D C 0.319 176.701 176.300 0.136 0.000 1.179 201 D CA -0.551 53.498 54.000 0.081 0.000 1.024 201 D CB -0.159 40.724 40.800 0.139 0.000 1.453 201 D HN -0.041 nan 8.370 nan 0.000 0.529 202 N N -0.974 117.791 118.700 0.109 0.000 2.236 202 N HA 0.159 4.899 4.740 -0.000 0.000 0.196 202 N C 0.330 175.953 175.510 0.188 0.000 1.114 202 N CA 0.006 53.075 53.050 0.032 0.000 0.859 202 N CB 0.611 39.051 38.487 -0.078 0.000 0.982 202 N HN 0.324 nan 8.380 nan 0.000 0.493 203 E N 0.564 120.923 120.200 0.265 0.000 2.102 203 E HA 0.172 4.522 4.350 -0.000 0.000 0.190 203 E C 0.122 176.949 176.600 0.379 0.000 0.971 203 E CA 0.731 57.319 56.400 0.313 0.000 0.821 203 E CB 0.392 30.220 29.700 0.214 0.000 0.777 203 E HN 0.248 nan 8.360 nan 0.000 0.460 204 R N -0.263 120.409 120.500 0.287 0.000 2.664 204 R HA 0.794 5.134 4.340 -0.000 0.000 0.286 204 R C -0.933 175.294 176.300 -0.121 0.000 0.967 204 R CA -0.665 55.505 56.100 0.116 0.000 0.933 204 R CB 2.138 32.501 30.300 0.105 0.000 1.146 204 R HN 0.022 nan 8.270 nan 0.000 0.468 205 A N 1.127 123.685 122.820 -0.437 0.000 2.587 205 A HA 0.377 4.696 4.320 -0.000 0.000 0.293 205 A C -1.480 175.737 177.584 -0.611 0.000 1.087 205 A CA -0.712 50.833 52.037 -0.822 0.000 0.692 205 A CB 1.909 19.780 19.000 -1.881 0.000 1.291 205 A HN 0.756 nan 8.150 nan 0.000 0.407 206 E N 0.661 120.477 120.200 -0.640 0.000 2.133 206 E HA 0.547 4.897 4.350 -0.000 0.000 0.274 206 E C -0.876 175.223 176.600 -0.835 0.000 0.930 206 E CA -0.462 55.434 56.400 -0.840 0.000 0.770 206 E CB 0.761 30.048 29.700 -0.688 0.000 1.104 206 E HN 0.724 nan 8.360 nan 0.000 0.403 207 c N 3.337 121.376 118.600 -0.936 0.000 2.771 207 c HA 0.664 5.233 4.570 -0.000 0.000 0.333 207 c C -0.727 172.792 174.090 -0.952 0.000 1.267 207 c CA -0.842 55.039 56.329 -0.745 0.000 1.721 207 c CB 1.211 43.434 42.510 -0.479 0.000 2.222 207 c HN 0.768 nan 8.230 nan 0.000 0.485 208 H N 0.018 118.930 119.070 -0.265 0.000 3.038 208 H HA 0.421 4.977 4.556 -0.000 0.000 0.362 208 H C -0.992 174.231 175.328 -0.176 0.000 1.167 208 H CA -0.599 55.313 56.048 -0.227 0.000 1.197 208 H CB 1.373 31.027 29.762 -0.179 0.000 1.840 208 H HN 0.424 nan 8.280 nan 0.000 0.540 209 R N 1.550 122.002 120.500 -0.080 0.000 2.349 209 R HA 0.516 4.855 4.340 -0.000 0.000 0.299 209 R C 0.023 176.316 176.300 -0.011 0.000 1.027 209 R CA -0.703 55.368 56.100 -0.049 0.000 0.958 209 R CB 1.341 31.547 30.300 -0.157 0.000 1.047 209 R HN 0.490 nan 8.270 nan 0.000 0.468 210 V N -2.075 117.866 119.914 0.044 0.000 3.206 210 V HA 0.620 4.740 4.120 -0.000 0.000 0.305 210 V C -0.087 176.048 176.094 0.069 0.000 1.257 210 V CA -1.120 61.198 62.300 0.031 0.000 1.057 210 V CB 1.927 33.762 31.823 0.021 0.000 1.075 210 V HN 0.799 nan 8.190 nan 0.000 0.443 211 T N -2.013 112.585 114.554 0.073 0.000 2.780 211 T HA 0.347 4.696 4.350 -0.000 0.000 0.294 211 T C 0.777 175.523 174.700 0.076 0.000 0.949 211 T CA 0.527 62.675 62.100 0.081 0.000 1.074 211 T CB 1.132 70.056 68.868 0.094 0.000 0.910 211 T HN 1.072 nan 8.240 nan 0.000 0.501 212 E N 2.458 122.702 120.200 0.073 0.000 2.219 212 E HA -0.220 4.130 4.350 -0.000 0.000 0.198 212 E C 1.922 178.562 176.600 0.067 0.000 0.998 212 E CA 1.330 57.776 56.400 0.076 0.000 0.818 212 E CB -0.329 29.417 29.700 0.077 0.000 0.741 212 E HN 0.876 nan 8.360 nan 0.000 0.477 213 A N 0.356 123.212 122.820 0.059 0.000 1.823 213 A HA -0.139 4.180 4.320 -0.000 0.000 0.214 213 A C 2.448 180.062 177.584 0.051 0.000 1.225 213 A CA 2.155 54.221 52.037 0.050 0.000 0.604 213 A CB -1.128 17.897 19.000 0.041 0.000 0.878 213 A HN 0.449 nan 8.150 nan 0.000 0.450 214 T N -3.585 111.003 114.554 0.057 0.000 3.023 214 T HA 0.178 4.528 4.350 -0.000 0.000 0.266 214 T C 0.744 175.489 174.700 0.075 0.000 1.093 214 T CA 0.928 63.063 62.100 0.058 0.000 1.129 214 T CB -0.066 68.835 68.868 0.056 0.000 0.899 214 T HN 0.750 nan 8.240 nan 0.000 0.491 215 L N 0.320 121.592 121.223 0.082 0.000 4.496 215 L HA -0.156 4.184 4.340 -0.000 0.000 0.419 215 L C 0.170 177.087 176.870 0.078 0.000 1.139 215 L CA 0.386 55.267 54.840 0.068 0.000 0.975 215 L CB -2.481 39.609 42.059 0.052 0.000 2.099 215 L HN 0.717 nan 8.230 nan 0.000 0.818 216 H N 1.500 120.566 119.070 -0.007 0.000 2.928 216 H HA 0.297 4.852 4.556 -0.000 0.000 0.338 216 H C 0.376 175.681 175.328 -0.038 0.000 1.047 216 H CA 0.674 56.707 56.048 -0.026 0.000 1.435 216 H CB 0.494 30.245 29.762 -0.019 0.000 1.428 216 H HN 0.391 nan 8.280 nan 0.000 0.590 217 Q N 4.791 124.327 119.800 -0.440 0.000 2.344 217 Q HA 0.128 4.467 4.340 -0.000 0.000 0.253 217 Q C 0.439 176.085 176.000 -0.589 0.000 1.050 217 Q CA -0.403 55.149 55.803 -0.419 0.000 0.912 217 Q CB 0.696 29.226 28.738 -0.347 0.000 1.258 217 Q HN 0.725 nan 8.270 nan 0.000 0.443 218 c N 1.887 120.269 118.600 -0.364 0.000 2.512 218 c HA 0.348 4.917 4.570 -0.000 0.000 0.276 218 c C 1.004 174.953 174.090 -0.233 0.000 1.368 218 c CA 0.175 56.348 56.329 -0.261 0.000 1.755 218 c CB -0.259 42.326 42.510 0.125 0.000 2.008 218 c HN 0.861 nan 8.230 nan 0.000 0.511 219 A N -0.109 122.586 122.820 -0.209 0.000 2.612 219 A HA 0.586 4.905 4.320 -0.000 0.000 0.293 219 A C -2.186 175.362 177.584 -0.060 0.000 1.075 219 A CA -0.426 51.480 52.037 -0.219 0.000 0.680 219 A CB 0.662 18.886 19.000 -1.293 0.000 1.279 219 A HN 0.192 nan 8.150 nan 0.000 0.411 220 D N 0.782 121.132 120.400 -0.084 0.000 2.193 220 D HA 0.578 5.218 4.640 -0.000 0.000 0.244 220 D C -0.807 175.391 176.300 -0.169 0.000 1.064 220 D CA 0.237 54.219 54.000 -0.030 0.000 0.845 220 D CB 1.719 42.547 40.800 0.046 0.000 1.148 220 D HN 0.419 nan 8.370 nan 0.000 0.464 221 L N 3.219 124.245 121.223 -0.329 0.000 2.491 221 L HA 0.397 4.737 4.340 -0.000 0.000 0.267 221 L C -1.616 175.044 176.870 -0.350 0.000 0.971 221 L CA -0.734 53.964 54.840 -0.237 0.000 0.857 221 L CB 0.682 42.587 42.059 -0.256 0.000 1.226 221 L HN 0.288 nan 8.230 nan 0.000 0.408 222 F N 5.047 124.872 119.950 -0.209 0.000 2.334 222 F HA 0.397 4.923 4.527 -0.000 0.000 0.367 222 F C 0.566 176.281 175.800 -0.142 0.000 1.115 222 F CA -0.632 57.250 58.000 -0.196 0.000 1.116 222 F CB 1.523 40.432 39.000 -0.153 0.000 1.230 222 F HN 0.186 nan 8.300 nan 0.000 0.484 223 V N 0.278 120.147 119.914 -0.075 0.000 2.973 223 V HA 0.874 4.993 4.120 -0.000 0.000 0.314 223 V C -0.173 175.948 176.094 0.046 0.000 1.066 223 V CA -0.345 61.947 62.300 -0.013 0.000 1.021 223 V CB 1.717 33.504 31.823 -0.060 0.000 1.076 223 V HN 0.655 nan 8.190 nan 0.000 0.462 224 T N 3.821 118.469 114.554 0.155 0.000 2.952 224 T HA 0.496 4.846 4.350 -0.000 0.000 0.305 224 T C -0.848 174.026 174.700 0.290 0.000 1.064 224 T CA -0.394 61.826 62.100 0.200 0.000 1.008 224 T CB 1.503 70.445 68.868 0.123 0.000 1.078 224 T HN 0.966 nan 8.240 nan 0.000 0.459 225 L N 3.157 124.583 121.223 0.338 0.000 2.462 225 L HA 0.294 4.634 4.340 -0.000 0.000 0.272 225 L C 0.396 177.278 176.870 0.020 0.000 1.166 225 L CA 0.223 55.149 54.840 0.142 0.000 0.880 225 L CB -0.167 41.983 42.059 0.152 0.000 1.142 225 L HN 0.584 nan 8.230 nan 0.000 0.473 226 E N 4.167 124.330 120.200 -0.063 0.000 2.360 226 E HA 0.037 4.387 4.350 -0.000 0.000 0.269 226 E C -0.344 176.226 176.600 -0.050 0.000 1.022 226 E CA -0.128 56.246 56.400 -0.043 0.000 0.887 226 E CB 0.604 30.270 29.700 -0.056 0.000 0.990 226 E HN 0.593 nan 8.360 nan 0.000 0.426 227 E N 1.155 121.340 120.200 -0.026 0.000 2.373 227 E HA -0.022 4.328 4.350 -0.000 0.000 0.267 227 E C -0.341 176.238 176.600 -0.034 0.000 1.032 227 E CA -0.027 56.357 56.400 -0.026 0.000 0.889 227 E CB 0.424 30.115 29.700 -0.015 0.000 0.984 227 E HN 0.757 nan 8.360 nan 0.000 0.425 228 H N 2.119 121.168 119.070 -0.036 0.000 2.498 228 H HA 0.433 4.989 4.556 -0.000 0.000 0.239 228 H C -0.187 175.125 175.328 -0.026 0.000 1.586 228 H CA 0.317 56.344 56.048 -0.036 0.000 1.164 228 H CB -0.406 29.329 29.762 -0.043 0.000 1.597 228 H HN 0.710 nan 8.280 nan 0.000 0.516 229 D N 0.000 120.387 120.400 -0.021 0.000 6.856 229 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 229 D CA 0.000 53.990 54.000 -0.017 0.000 0.868 229 D CB 0.000 40.791 40.800 -0.015 0.000 0.688 229 D HN 0.000 nan 8.370 nan 0.000 0.683