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 2gzs_1_A DATA FIRST_RESID 41 DATA SEQUENCE PNIADKGSVF YHFSATSFDS VDGTRHYRVW TAVPNTTAPA SGYPILYXLD DATA SEQUENCE GNAVXDRLDD ELLKQLSEKT PPVIVAVGYQ TNLPFDLNSR AYDYTPAAES DATA SEQUENCE RKTDLHXXXX XRKSGGSNNF RQLLETRIAP KVEQGLNIDR QRRGLWGHSY DATA SEQUENCE GGLFVLDSWL SSSYFRSYYS ASPSLGRGYD ALLSRVTAVE PLQFCTKHLA DATA SEQUENCE IXEGSAXXXX XXXXXXXGVL SKIHTTLTIL KDKGVNAVFW DFPNLGHGPX DATA SEQUENCE FNASFRQALL DISGE 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 41 P HA 0.000 nan 4.420 nan 0.000 0.216 41 P C 0.000 177.035 177.300 -0.441 0.000 1.155 41 P CA 0.000 62.639 63.100 -0.768 0.000 0.800 41 P CB 0.000 31.535 31.700 -0.274 0.000 0.726 42 N N 0.955 119.475 118.700 -0.298 0.000 2.223 42 N HA -0.041 4.705 4.740 0.010 0.000 0.185 42 N C 1.765 177.107 175.510 -0.280 0.000 1.016 42 N CA 1.224 54.149 53.050 -0.208 0.000 0.863 42 N CB 0.341 38.744 38.487 -0.141 0.000 0.983 42 N HN 0.400 nan 8.380 nan 0.000 0.429 43 I N 1.055 121.402 120.570 -0.371 0.000 2.454 43 I HA -0.213 3.963 4.170 0.010 0.000 0.254 43 I C 2.035 177.679 176.117 -0.789 0.000 1.156 43 I CA 0.601 61.638 61.300 -0.438 0.000 1.433 43 I CB 0.007 37.786 38.000 -0.369 0.000 1.082 43 I HN 0.013 nan 8.210 nan 0.000 0.432 44 A N 0.276 122.543 122.820 -0.921 0.000 1.933 44 A HA -0.228 4.098 4.320 0.010 0.000 0.218 44 A C 1.940 179.337 177.584 -0.312 0.000 1.175 44 A CA 2.002 53.483 52.037 -0.928 0.000 0.628 44 A CB -0.563 18.246 19.000 -0.318 0.000 0.814 44 A HN 0.479 nan 8.150 nan 0.000 0.444 45 D N -0.502 119.788 120.400 -0.184 0.000 2.149 45 D HA -0.123 4.523 4.640 0.010 0.000 0.201 45 D C 1.969 178.238 176.300 -0.053 0.000 0.972 45 D CA 1.594 55.563 54.000 -0.052 0.000 0.835 45 D CB -0.169 40.615 40.800 -0.027 0.000 0.966 45 D HN 0.718 nan 8.370 nan 0.000 0.476 46 K N 0.758 121.095 120.400 -0.105 0.000 2.167 46 K HA 0.064 4.390 4.320 0.010 0.000 0.203 46 K C 0.765 177.359 176.600 -0.011 0.000 1.052 46 K CA 1.164 57.418 56.287 -0.055 0.000 0.956 46 K CB 0.363 32.821 32.500 -0.069 0.000 0.735 46 K HN 0.104 nan 8.250 nan 0.000 0.451 47 G N 0.002 108.789 108.800 -0.021 0.000 2.690 47 G HA2 -0.126 3.840 3.960 0.010 0.000 0.686 47 G HA3 -0.126 3.840 3.960 0.010 0.000 0.686 47 G C -1.015 174.010 174.900 0.208 0.000 1.277 47 G CA -0.193 45.006 45.100 0.165 0.000 0.799 47 G HN 0.376 nan 8.290 nan 0.000 0.613 48 S N -1.187 114.722 115.700 0.349 0.000 2.546 48 S HA 0.660 5.135 4.470 0.010 0.000 0.274 48 S C 1.338 176.045 174.600 0.178 0.000 1.121 48 S CA 0.538 58.916 58.200 0.297 0.000 0.887 48 S CB 1.712 65.188 63.200 0.461 0.000 1.094 48 S HN 2.118 nan 8.310 nan 0.000 0.474 49 V N 2.114 122.036 119.914 0.013 0.000 2.913 49 V HA 0.142 4.268 4.120 0.010 0.000 0.260 49 V C 1.356 177.317 176.094 -0.222 0.000 1.098 49 V CA 1.334 63.529 62.300 -0.176 0.000 1.121 49 V CB -1.245 30.349 31.823 -0.380 0.000 0.714 49 V HN 0.763 nan 8.190 nan 0.000 0.487 50 F N -0.927 119.116 119.950 0.154 0.000 2.619 50 F HA 0.450 4.983 4.527 0.010 0.000 0.293 50 F C 0.755 176.610 175.800 0.093 0.000 1.119 50 F CA -0.043 58.048 58.000 0.152 0.000 1.445 50 F CB 0.095 39.246 39.000 0.251 0.000 1.119 50 F HN 0.147 nan 8.300 nan 0.000 0.573 51 Y N -0.983 119.382 120.300 0.109 0.000 2.581 51 Y HA 0.324 4.879 4.550 0.009 0.000 0.337 51 Y C -0.223 175.569 175.900 -0.180 0.000 1.108 51 Y CA -1.921 56.090 58.100 -0.148 0.000 1.033 51 Y CB 1.115 39.345 38.460 -0.384 0.000 1.318 51 Y HN -0.108 nan 8.280 nan 0.000 0.459 52 H N 0.238 119.165 119.070 -0.239 0.000 2.621 52 H HA 0.681 5.243 4.556 0.010 0.000 0.360 52 H C -1.827 173.302 175.328 -0.332 0.000 1.163 52 H CA -1.269 54.699 56.048 -0.133 0.000 1.194 52 H CB 1.802 31.555 29.762 -0.014 0.000 1.649 52 H HN 0.477 nan 8.280 nan 0.000 0.532 53 F N 0.592 120.657 119.950 0.191 0.000 2.563 53 F HA 0.476 5.009 4.527 0.010 0.000 0.316 53 F C 0.105 176.003 175.800 0.164 0.000 1.076 53 F CA -0.658 57.429 58.000 0.146 0.000 0.921 53 F CB 2.545 41.643 39.000 0.164 0.000 1.209 53 F HN 0.782 nan 8.300 nan 0.000 0.462 54 S N 0.932 116.830 115.700 0.329 0.000 2.627 54 S HA 0.965 5.441 4.470 0.010 0.000 0.283 54 S C -1.264 173.447 174.600 0.186 0.000 1.127 54 S CA -0.912 57.426 58.200 0.230 0.000 0.863 54 S CB 1.930 65.222 63.200 0.153 0.000 1.121 54 S HN 0.988 nan 8.310 nan 0.000 0.479 55 A N 1.097 123.949 122.820 0.052 0.000 2.386 55 A HA 0.934 5.260 4.320 0.010 0.000 0.311 55 A C -0.088 177.412 177.584 -0.139 0.000 1.068 55 A CA -0.587 51.351 52.037 -0.165 0.000 0.743 55 A CB 1.416 20.185 19.000 -0.386 0.000 1.258 55 A HN 1.557 nan 8.150 nan 0.000 0.429 56 T N -1.087 113.373 114.554 -0.155 0.000 2.901 56 T HA 0.835 5.191 4.350 0.010 0.000 0.293 56 T C -0.253 174.340 174.700 -0.179 0.000 1.084 56 T CA -0.151 61.856 62.100 -0.154 0.000 1.008 56 T CB 1.498 70.303 68.868 -0.106 0.000 1.170 56 T HN 1.502 nan 8.240 nan 0.000 0.509 57 S N 0.360 115.872 115.700 -0.315 0.000 2.542 57 S HA 0.886 5.362 4.470 0.010 0.000 0.293 57 S C -1.352 173.019 174.600 -0.382 0.000 1.089 57 S CA -0.855 57.245 58.200 -0.167 0.000 0.961 57 S CB 0.931 64.065 63.200 -0.109 0.000 1.062 57 S HN 0.692 nan 8.310 nan 0.000 0.483 58 F N -0.200 119.833 119.950 0.138 0.000 2.643 58 F HA 0.579 5.112 4.527 0.010 0.000 0.314 58 F C -0.582 175.413 175.800 0.324 0.000 1.096 58 F CA -0.863 57.242 58.000 0.175 0.000 0.953 58 F CB 1.911 40.975 39.000 0.107 0.000 1.345 58 F HN 0.460 nan 8.300 nan 0.000 0.468 59 D N 0.163 120.846 120.400 0.473 0.000 2.457 59 D HA 0.355 5.000 4.640 0.010 0.000 0.240 59 D C -0.723 175.812 176.300 0.393 0.000 1.041 59 D CA -0.334 53.906 54.000 0.400 0.000 0.861 59 D CB 2.091 43.059 40.800 0.280 0.000 1.394 59 D HN 0.501 nan 8.370 nan 0.000 0.473 60 S N -0.649 115.276 115.700 0.376 0.000 2.580 60 S HA 0.056 4.532 4.470 0.010 0.000 0.266 60 S C 1.674 176.379 174.600 0.176 0.000 1.354 60 S CA -0.499 57.893 58.200 0.320 0.000 1.008 60 S CB 0.846 64.218 63.200 0.287 0.000 0.898 60 S HN 0.367 nan 8.310 nan 0.000 0.555 61 V N -1.045 118.961 119.914 0.152 0.000 2.594 61 V HA -0.128 3.998 4.120 0.010 0.000 0.253 61 V C 1.780 177.925 176.094 0.085 0.000 1.069 61 V CA 1.842 64.206 62.300 0.107 0.000 1.082 61 V CB -1.447 30.429 31.823 0.090 0.000 0.680 61 V HN 0.974 nan 8.190 nan 0.000 0.469 62 D N 0.875 121.323 120.400 0.080 0.000 2.363 62 D HA 0.176 4.821 4.640 0.010 0.000 0.226 62 D C 1.717 178.033 176.300 0.026 0.000 1.020 62 D CA 0.729 54.754 54.000 0.042 0.000 0.892 62 D CB -0.274 40.536 40.800 0.017 0.000 0.900 62 D HN 0.885 nan 8.370 nan 0.000 0.531 63 G N -0.111 108.712 108.800 0.037 0.000 2.162 63 G HA2 -0.345 3.621 3.960 0.010 0.000 0.260 63 G HA3 -0.345 3.621 3.960 0.010 0.000 0.260 63 G C 1.051 175.937 174.900 -0.025 0.000 0.976 63 G CA 1.136 46.263 45.100 0.046 0.000 0.655 63 G HN 0.706 nan 8.290 nan 0.000 0.533 64 T N -3.161 111.314 114.554 -0.133 0.000 3.010 64 T HA 0.499 4.855 4.350 0.010 0.000 0.257 64 T C 0.862 175.337 174.700 -0.375 0.000 1.020 64 T CA 0.260 62.264 62.100 -0.159 0.000 0.938 64 T CB 0.584 69.388 68.868 -0.108 0.000 1.049 64 T HN 0.477 nan 8.240 nan 0.000 0.522 65 R N 1.147 121.337 120.500 -0.516 0.000 2.670 65 R HA 0.550 4.896 4.340 0.010 0.000 0.289 65 R C -1.175 174.628 176.300 -0.828 0.000 0.965 65 R CA -0.765 55.016 56.100 -0.532 0.000 0.899 65 R CB 1.137 31.296 30.300 -0.235 0.000 1.173 65 R HN 0.372 nan 8.270 nan 0.000 0.456 66 H N 2.768 121.699 119.070 -0.231 0.000 2.823 66 H HA 0.213 4.775 4.556 0.010 0.000 0.332 66 H C -0.984 174.223 175.328 -0.202 0.000 0.980 66 H CA -0.528 55.449 56.048 -0.118 0.000 1.286 66 H CB 1.138 30.889 29.762 -0.018 0.000 1.541 66 H HN 0.493 nan 8.280 nan 0.000 0.521 67 Y N 1.331 121.758 120.300 0.212 0.000 2.334 67 Y HA 0.366 4.922 4.550 0.010 0.000 0.328 67 Y C 0.926 176.858 175.900 0.054 0.000 1.130 67 Y CA -0.625 57.523 58.100 0.079 0.000 1.163 67 Y CB 1.606 40.126 38.460 0.101 0.000 1.207 67 Y HN 0.365 nan 8.280 nan 0.000 0.471 68 R N 2.058 122.594 120.500 0.061 0.000 2.409 68 R HA 0.685 5.031 4.340 0.010 0.000 0.313 68 R C -2.274 173.813 176.300 -0.355 0.000 0.953 68 R CA -0.507 55.453 56.100 -0.233 0.000 0.849 68 R CB 0.937 31.002 30.300 -0.392 0.000 1.171 68 R HN 0.599 nan 8.270 nan 0.000 0.458 69 V N 5.245 125.001 119.914 -0.263 0.000 2.409 69 V HA 0.457 4.582 4.120 0.010 0.000 0.291 69 V C -0.444 175.576 176.094 -0.123 0.000 1.020 69 V CA -0.727 61.558 62.300 -0.025 0.000 0.848 69 V CB 1.467 33.415 31.823 0.208 0.000 0.990 69 V HN 0.665 nan 8.190 nan 0.000 0.430 70 W N 2.367 123.737 121.300 0.118 0.000 2.433 70 W HA 0.487 5.152 4.660 0.009 0.000 0.315 70 W C -0.108 176.466 176.519 0.092 0.000 1.087 70 W CA -0.552 56.863 57.345 0.117 0.000 1.205 70 W CB 2.091 31.620 29.460 0.115 0.000 1.288 70 W HN 0.360 nan 8.180 nan 0.000 0.504 71 T N 2.543 117.267 114.554 0.283 0.000 2.772 71 T HA 0.483 4.839 4.350 0.010 0.000 0.288 71 T C -0.115 174.623 174.700 0.063 0.000 0.994 71 T CA -0.365 61.810 62.100 0.124 0.000 0.951 71 T CB 1.282 70.187 68.868 0.061 0.000 0.933 71 T HN 0.409 nan 8.240 nan 0.000 0.447 72 A N 3.649 126.438 122.820 -0.051 0.000 2.258 72 A HA 0.702 5.027 4.320 0.010 0.000 0.316 72 A C -0.269 177.188 177.584 -0.212 0.000 1.279 72 A CA -0.583 51.275 52.037 -0.298 0.000 0.876 72 A CB 0.470 19.265 19.000 -0.341 0.000 1.170 72 A HN 0.679 nan 8.150 nan 0.000 0.520 73 V N 5.091 124.700 119.914 -0.508 0.000 2.459 73 V HA 0.353 4.479 4.120 0.010 0.000 0.295 73 V C -2.318 173.220 176.094 -0.926 0.000 1.029 73 V CA -1.872 59.997 62.300 -0.719 0.000 0.874 73 V CB 1.701 33.018 31.823 -0.844 0.000 0.985 73 V HN 0.744 nan 8.190 nan 0.000 0.438 74 P HA 0.158 nan 4.420 nan 0.000 0.269 74 P C 0.096 177.147 177.300 -0.416 0.000 1.209 74 P CA 0.044 62.437 63.100 -1.178 0.000 0.776 74 P CB 0.551 31.731 31.700 -0.867 0.000 0.876 75 N N -0.750 117.811 118.700 -0.232 0.000 2.422 75 N HA -0.009 4.737 4.740 0.010 0.000 0.181 75 N C 0.322 175.844 175.510 0.021 0.000 1.080 75 N CA 0.535 53.591 53.050 0.010 0.000 0.893 75 N CB -0.403 38.103 38.487 0.032 0.000 0.973 75 N HN 0.494 nan 8.380 nan 0.000 0.456 76 T N -1.840 112.719 114.554 0.007 0.000 2.909 76 T HA 0.288 4.644 4.350 0.010 0.000 0.289 76 T C 0.472 175.241 174.700 0.115 0.000 1.005 76 T CA -0.593 61.541 62.100 0.056 0.000 1.084 76 T CB 1.198 70.103 68.868 0.062 0.000 0.975 76 T HN -0.147 nan 8.240 nan 0.000 0.509 77 T N 2.633 117.228 114.554 0.070 0.000 2.930 77 T HA 0.462 4.818 4.350 0.010 0.000 0.306 77 T C 0.774 175.440 174.700 -0.056 0.000 1.045 77 T CA -0.211 61.906 62.100 0.029 0.000 1.134 77 T CB 0.202 69.066 68.868 -0.007 0.000 0.961 77 T HN 0.982 nan 8.240 nan 0.000 0.545 78 A N 5.072 127.700 122.820 -0.320 0.000 2.407 78 A HA 0.526 4.852 4.320 0.010 0.000 0.248 78 A C -1.885 175.492 177.584 -0.344 0.000 1.082 78 A CA -1.317 50.270 52.037 -0.750 0.000 0.785 78 A CB -0.458 17.680 19.000 -1.438 0.000 1.020 78 A HN 0.563 nan 8.150 nan 0.000 0.489 79 P HA 0.197 nan 4.420 nan 0.000 0.270 79 P C 0.869 178.084 177.300 -0.143 0.000 1.227 79 P CA 0.500 63.520 63.100 -0.133 0.000 0.788 79 P CB 0.493 32.146 31.700 -0.079 0.000 0.926 80 A N 1.320 124.087 122.820 -0.089 0.000 1.978 80 A HA -0.164 4.162 4.320 0.010 0.000 0.220 80 A C 1.903 179.441 177.584 -0.075 0.000 1.170 80 A CA 2.080 54.069 52.037 -0.079 0.000 0.636 80 A CB -1.536 17.434 19.000 -0.050 0.000 0.810 80 A HN 0.612 nan 8.150 nan 0.000 0.448 81 S N -1.679 113.983 115.700 -0.064 0.000 2.603 81 S HA 0.444 4.920 4.470 0.010 0.000 0.220 81 S C 0.987 175.553 174.600 -0.058 0.000 0.967 81 S CA 0.546 58.718 58.200 -0.047 0.000 0.920 81 S CB -0.588 62.596 63.200 -0.026 0.000 0.773 81 S HN 1.968 nan 8.310 nan 0.000 0.529 82 G N 0.197 108.931 108.800 -0.110 0.000 2.515 82 G HA2 0.000 3.966 3.960 0.010 0.000 0.686 82 G HA3 0.000 3.966 3.960 0.010 0.000 0.686 82 G C -1.061 173.776 174.900 -0.104 0.000 1.274 82 G CA -1.162 43.855 45.100 -0.138 0.000 0.874 82 G HN 0.187 nan 8.290 nan 0.000 0.631 83 Y N 0.729 121.030 120.300 0.002 0.000 2.411 83 Y HA 0.434 4.990 4.550 0.009 0.000 0.333 83 Y C -1.272 174.641 175.900 0.022 0.000 1.186 83 Y CA -1.234 56.867 58.100 0.002 0.000 1.381 83 Y CB 0.429 38.881 38.460 -0.014 0.000 1.273 83 Y HN 0.392 nan 8.280 nan 0.000 0.546 84 P HA 0.215 nan 4.420 nan 0.000 0.271 84 P C -0.758 176.631 177.300 0.148 0.000 1.233 84 P CA -0.114 63.078 63.100 0.154 0.000 0.789 84 P CB 0.939 32.721 31.700 0.136 0.000 0.951 85 I N 0.860 121.518 120.570 0.148 0.000 2.656 85 I HA 0.444 4.620 4.170 0.010 0.000 0.292 85 I C -1.900 174.311 176.117 0.158 0.000 1.144 85 I CA -1.168 60.196 61.300 0.107 0.000 1.038 85 I CB 1.704 39.770 38.000 0.111 0.000 1.244 85 I HN 0.072 nan 8.210 nan 0.000 0.420 86 L N 8.150 129.406 121.223 0.057 0.000 2.349 86 L HA 0.551 4.897 4.340 0.010 0.000 0.278 86 L C -1.461 175.442 176.870 0.055 0.000 0.996 86 L CA -0.110 54.811 54.840 0.134 0.000 0.825 86 L CB 1.342 43.433 42.059 0.052 0.000 1.243 86 L HN 0.509 nan 8.230 nan 0.000 0.412 90 D N 0.898 121.619 120.400 0.535 0.000 2.686 90 D HA -0.154 4.492 4.640 0.010 0.000 0.235 90 D C 1.157 177.635 176.300 0.296 0.000 1.160 90 D CA 1.181 55.492 54.000 0.518 0.000 0.645 90 D CB -0.769 40.489 40.800 0.762 0.000 1.039 90 D HN 0.964 nan 8.370 nan 0.000 0.423 91 G N 0.536 109.505 108.800 0.282 0.000 2.448 91 G HA2 -0.271 3.695 3.960 0.010 0.000 0.219 91 G HA3 -0.271 3.695 3.960 0.010 0.000 0.219 91 G C 1.501 176.432 174.900 0.052 0.000 1.127 91 G CA 0.651 45.877 45.100 0.210 0.000 0.766 91 G HN 0.409 nan 8.290 nan 0.000 0.552 92 N N 1.222 119.968 118.700 0.076 0.000 2.120 92 N HA -0.124 4.622 4.740 0.010 0.000 0.188 92 N C 2.541 177.853 175.510 -0.329 0.000 1.024 92 N CA 1.225 54.200 53.050 -0.125 0.000 0.852 92 N CB -0.176 38.312 38.487 0.000 0.000 1.003 92 N HN 0.362 nan 8.380 nan 0.000 0.424 93 A N 1.747 124.328 122.820 -0.398 0.000 1.929 93 A HA 0.053 4.379 4.320 0.010 0.000 0.216 93 A C 1.601 178.995 177.584 -0.315 0.000 1.176 93 A CA 0.441 52.170 52.037 -0.512 0.000 0.628 93 A CB -0.512 17.872 19.000 -1.026 0.000 0.816 93 A HN 0.022 nan 8.150 nan 0.000 0.444 97 R N 0.068 120.490 120.500 -0.130 0.000 2.334 97 R HA 0.335 4.681 4.340 0.010 0.000 0.212 97 R C -0.071 176.283 176.300 0.090 0.000 0.897 97 R CA -0.376 55.742 56.100 0.031 0.000 1.056 97 R CB 0.702 31.121 30.300 0.198 0.000 1.046 97 R HN 0.074 nan 8.270 nan 0.000 0.513 98 L N 2.455 123.668 121.223 -0.016 0.000 2.410 98 L HA 0.118 4.464 4.340 0.010 0.000 0.273 98 L C -0.561 176.285 176.870 -0.040 0.000 1.152 98 L CA 0.232 55.072 54.840 0.000 0.000 0.855 98 L CB 0.565 42.570 42.059 -0.090 0.000 1.129 98 L HN 0.155 nan 8.230 nan 0.000 0.463 99 D N 1.021 121.403 120.400 -0.032 0.000 2.579 99 D HA 0.273 4.918 4.640 0.010 0.000 0.257 99 D C 0.045 176.335 176.300 -0.018 0.000 1.176 99 D CA -0.575 53.408 54.000 -0.027 0.000 0.914 99 D CB 0.596 41.380 40.800 -0.028 0.000 1.431 99 D HN 0.325 nan 8.370 nan 0.000 0.454 100 D N -0.501 119.918 120.400 0.031 0.000 2.178 100 D HA -0.156 4.490 4.640 0.010 0.000 0.202 100 D C 1.422 177.703 176.300 -0.031 0.000 0.974 100 D CA 0.857 54.912 54.000 0.092 0.000 0.841 100 D CB 0.176 41.097 40.800 0.202 0.000 0.953 100 D HN 0.619 nan 8.370 nan 0.000 0.478 101 E N 0.468 120.640 120.200 -0.046 0.000 2.077 101 E HA -0.176 4.179 4.350 0.010 0.000 0.193 101 E C 2.153 178.655 176.600 -0.164 0.000 0.989 101 E CA 0.537 56.881 56.400 -0.094 0.000 0.800 101 E CB -0.147 29.512 29.700 -0.069 0.000 0.746 101 E HN 0.195 nan 8.360 nan 0.000 0.452 102 L N 1.091 122.218 121.223 -0.160 0.000 2.046 102 L HA -0.140 4.206 4.340 0.010 0.000 0.208 102 L C 2.420 179.152 176.870 -0.230 0.000 1.077 102 L CA 1.404 56.127 54.840 -0.197 0.000 0.747 102 L CB -0.487 41.450 42.059 -0.203 0.000 0.896 102 L HN 0.160 nan 8.230 nan 0.000 0.432 103 L N -0.409 120.670 121.223 -0.240 0.000 2.083 103 L HA -0.246 4.100 4.340 0.010 0.000 0.209 103 L C 2.637 179.193 176.870 -0.523 0.000 1.083 103 L CA 1.745 56.432 54.840 -0.255 0.000 0.752 103 L CB -0.791 41.207 42.059 -0.102 0.000 0.899 103 L HN 0.369 nan 8.230 nan 0.000 0.433 104 K N 0.321 120.177 120.400 -0.908 0.000 2.026 104 K HA -0.285 4.041 4.320 0.010 0.000 0.208 104 K C 2.245 178.568 176.600 -0.463 0.000 1.048 104 K CA 1.809 57.404 56.287 -1.153 0.000 0.929 104 K CB -0.013 32.018 32.500 -0.781 0.000 0.713 104 K HN 0.083 nan 8.250 nan 0.000 0.439 105 Q N 0.979 120.606 119.800 -0.287 0.000 2.119 105 Q HA -0.058 4.287 4.340 0.010 0.000 0.201 105 Q C 1.991 177.921 176.000 -0.116 0.000 0.972 105 Q CA 1.448 57.154 55.803 -0.162 0.000 0.847 105 Q CB -0.179 28.478 28.738 -0.136 0.000 0.903 105 Q HN 0.428 nan 8.270 nan 0.000 0.433 106 L N -0.265 120.886 121.223 -0.119 0.000 2.079 106 L HA -0.175 4.170 4.340 0.010 0.000 0.210 106 L C 2.064 178.933 176.870 -0.001 0.000 1.081 106 L CA 1.394 56.209 54.840 -0.042 0.000 0.752 106 L CB -0.426 41.638 42.059 0.007 0.000 0.896 106 L HN 0.128 nan 8.230 nan 0.000 0.433 107 S N -0.894 114.786 115.700 -0.034 0.000 2.607 107 S HA -0.054 4.422 4.470 0.010 0.000 0.224 107 S C 1.626 176.237 174.600 0.018 0.000 0.969 107 S CA 0.395 58.605 58.200 0.016 0.000 0.927 107 S CB -0.089 63.137 63.200 0.044 0.000 0.772 107 S HN 0.365 nan 8.310 nan 0.000 0.533 108 E N 1.369 121.563 120.200 -0.011 0.000 2.285 108 E HA 0.064 4.420 4.350 0.010 0.000 0.194 108 E C 1.022 177.632 176.600 0.017 0.000 0.997 108 E CA 0.833 57.236 56.400 0.005 0.000 0.845 108 E CB 0.211 29.905 29.700 -0.010 0.000 0.782 108 E HN 0.497 nan 8.360 nan 0.000 0.491 109 K N -0.470 119.941 120.400 0.018 0.000 3.705 109 K HA 0.258 4.584 4.320 0.010 0.000 0.259 109 K C 0.056 176.679 176.600 0.040 0.000 0.995 109 K CA -0.171 56.132 56.287 0.027 0.000 1.722 109 K CB 0.269 32.784 32.500 0.025 0.000 3.149 109 K HN -0.282 nan 8.250 nan 0.000 0.897 110 T N 4.485 119.069 114.554 0.050 0.000 3.145 110 T HA 0.251 4.607 4.350 0.010 0.000 0.362 110 T C -2.647 172.107 174.700 0.092 0.000 1.340 110 T CA -1.438 60.705 62.100 0.071 0.000 1.069 110 T CB 0.762 69.672 68.868 0.070 0.000 1.129 110 T HN 0.194 nan 8.240 nan 0.000 0.585 111 P HA 0.197 nan 4.420 nan 0.000 0.268 111 P C -2.717 174.637 177.300 0.090 0.000 1.204 111 P CA -1.358 61.795 63.100 0.088 0.000 0.768 111 P CB 0.242 31.960 31.700 0.029 0.000 0.842 112 P HA 0.126 nan 4.420 nan 0.000 0.282 112 P C -0.328 176.958 177.300 -0.024 0.000 1.259 112 P CA -0.456 62.679 63.100 0.058 0.000 0.826 112 P CB 0.861 32.594 31.700 0.055 0.000 1.064 113 V N 2.881 122.719 119.914 -0.126 0.000 2.655 113 V HA 0.051 4.176 4.120 0.010 0.000 0.300 113 V C 0.820 176.861 176.094 -0.087 0.000 1.044 113 V CA 0.401 62.607 62.300 -0.157 0.000 1.095 113 V CB -0.323 31.395 31.823 -0.175 0.000 0.952 113 V HN 0.315 nan 8.190 nan 0.000 0.485 114 I N 5.047 125.566 120.570 -0.085 0.000 2.406 114 I HA 0.413 4.589 4.170 0.010 0.000 0.290 114 I C -0.625 175.425 176.117 -0.110 0.000 0.999 114 I CA -0.676 60.562 61.300 -0.104 0.000 1.124 114 I CB 1.912 39.842 38.000 -0.116 0.000 1.289 114 I HN 0.244 nan 8.210 nan 0.000 0.441 115 V N 5.773 125.581 119.914 -0.177 0.000 2.326 115 V HA 0.492 4.617 4.120 0.010 0.000 0.281 115 V C 0.371 176.486 176.094 0.036 0.000 1.015 115 V CA -0.550 61.667 62.300 -0.139 0.000 0.823 115 V CB 1.346 32.877 31.823 -0.485 0.000 1.009 115 V HN 0.825 nan 8.190 nan 0.000 0.436 116 A N 5.183 128.104 122.820 0.168 0.000 2.260 116 A HA 0.690 5.015 4.320 0.010 0.000 0.312 116 A C -0.297 177.495 177.584 0.346 0.000 1.321 116 A CA -0.385 51.791 52.037 0.231 0.000 0.928 116 A CB 0.706 19.824 19.000 0.198 0.000 1.158 116 A HN 0.649 nan 8.150 nan 0.000 0.542 117 V N 4.089 124.177 119.914 0.291 0.000 2.320 117 V HA 0.545 4.670 4.120 0.010 0.000 0.265 117 V C 0.998 177.238 176.094 0.243 0.000 1.048 117 V CA 0.512 62.971 62.300 0.265 0.000 0.865 117 V CB 0.344 32.328 31.823 0.269 0.000 1.043 117 V HN 1.046 nan 8.190 nan 0.000 0.474 118 G N 3.284 112.225 108.800 0.234 0.000 3.119 118 G HA2 0.685 4.651 3.960 0.010 0.000 0.206 118 G HA3 0.685 4.651 3.960 0.010 0.000 0.206 118 G C -1.674 173.150 174.900 -0.126 0.000 1.313 118 G CA -0.530 44.681 45.100 0.185 0.000 1.010 118 G HN 0.383 nan 8.290 nan 0.000 0.578 119 Y N -1.003 119.417 120.300 0.200 0.000 2.570 119 Y HA 0.417 4.972 4.550 0.009 0.000 0.345 119 Y C 0.397 176.336 175.900 0.064 0.000 1.014 119 Y CA -0.662 57.475 58.100 0.061 0.000 1.063 119 Y CB 2.059 40.511 38.460 -0.013 0.000 1.272 119 Y HN 0.291 nan 8.280 nan 0.000 0.477 120 Q N 1.663 121.583 119.800 0.200 0.000 2.664 120 Q HA 0.263 4.609 4.340 0.010 0.000 0.223 120 Q C -0.503 175.568 176.000 0.117 0.000 1.298 120 Q CA -0.026 55.849 55.803 0.121 0.000 0.965 120 Q CB 0.415 29.205 28.738 0.086 0.000 1.510 120 Q HN 0.575 nan 8.270 nan 0.000 0.567 121 T N -0.106 114.529 114.554 0.135 0.000 2.853 121 T HA 0.244 4.599 4.350 0.010 0.000 0.311 121 T C -0.101 174.655 174.700 0.094 0.000 1.307 121 T CA -0.687 61.471 62.100 0.096 0.000 1.019 121 T CB 1.179 70.100 68.868 0.089 0.000 1.264 121 T HN 0.381 nan 8.240 nan 0.000 0.497 122 N N 1.897 120.631 118.700 0.058 0.000 2.280 122 N HA 0.231 4.977 4.740 0.010 0.000 0.192 122 N C 0.059 175.585 175.510 0.027 0.000 1.109 122 N CA 0.103 53.181 53.050 0.046 0.000 0.855 122 N CB 0.256 38.760 38.487 0.029 0.000 0.974 122 N HN 0.499 nan 8.380 nan 0.000 0.482 123 L N 0.822 122.064 121.223 0.031 0.000 2.387 123 L HA 0.348 4.693 4.340 0.010 0.000 0.266 123 L C -1.127 175.735 176.870 -0.014 0.000 1.059 123 L CA -1.738 53.114 54.840 0.018 0.000 0.801 123 L CB 0.764 42.847 42.059 0.040 0.000 1.223 123 L HN -0.219 nan 8.230 nan 0.000 0.456 124 P HA -0.016 nan 4.420 nan 0.000 0.223 124 P C -0.397 176.567 177.300 -0.559 0.000 1.151 124 P CA 1.243 64.164 63.100 -0.299 0.000 0.787 124 P CB 0.188 31.702 31.700 -0.310 0.000 0.788 125 F N -0.815 119.141 119.950 0.010 0.000 2.588 125 F HA 0.399 4.931 4.527 0.009 0.000 0.314 125 F C 0.243 176.028 175.800 -0.025 0.000 1.069 125 F CA -1.121 56.898 58.000 0.031 0.000 0.931 125 F CB 1.375 40.374 39.000 -0.002 0.000 1.260 125 F HN -0.369 nan 8.300 nan 0.000 0.465 126 D N 2.559 122.998 120.400 0.065 0.000 2.472 126 D HA 0.295 4.941 4.640 0.010 0.000 0.234 126 D C 0.593 176.747 176.300 -0.243 0.000 1.088 126 D CA -0.039 53.830 54.000 -0.219 0.000 0.882 126 D CB 0.794 41.217 40.800 -0.627 0.000 1.037 126 D HN 0.514 nan 8.370 nan 0.000 0.520 127 L N 2.750 123.917 121.223 -0.093 0.000 2.093 127 L HA -0.124 4.221 4.340 0.010 0.000 0.208 127 L C 1.837 178.642 176.870 -0.109 0.000 1.085 127 L CA 0.590 55.390 54.840 -0.067 0.000 0.755 127 L CB -0.254 41.782 42.059 -0.038 0.000 0.904 127 L HN 0.303 nan 8.230 nan 0.000 0.435 128 N N -0.294 118.321 118.700 -0.142 0.000 2.106 128 N HA -0.130 4.616 4.740 0.010 0.000 0.188 128 N C 2.056 177.443 175.510 -0.204 0.000 1.029 128 N CA 1.544 54.514 53.050 -0.134 0.000 0.848 128 N CB -0.357 38.054 38.487 -0.127 0.000 1.007 128 N HN 0.142 nan 8.380 nan 0.000 0.423 129 S N 1.094 116.572 115.700 -0.370 0.000 2.368 129 S HA -0.110 4.366 4.470 0.010 0.000 0.224 129 S C 1.880 176.205 174.600 -0.458 0.000 1.029 129 S CA 0.914 58.843 58.200 -0.452 0.000 0.988 129 S CB -0.067 62.626 63.200 -0.846 0.000 0.838 129 S HN 0.523 nan 8.310 nan 0.000 0.462 130 R N 1.727 121.867 120.500 -0.601 0.000 2.115 130 R HA 0.148 4.493 4.340 0.010 0.000 0.230 130 R C 2.208 178.159 176.300 -0.582 0.000 1.111 130 R CA 1.194 56.807 56.100 -0.812 0.000 0.976 130 R CB -0.584 29.319 30.300 -0.661 0.000 0.870 130 R HN 0.298 nan 8.270 nan 0.000 0.445 131 A N 0.641 123.290 122.820 -0.286 0.000 1.972 131 A HA -0.184 4.142 4.320 0.010 0.000 0.219 131 A C 1.885 179.265 177.584 -0.341 0.000 1.169 131 A CA 1.054 52.882 52.037 -0.349 0.000 0.635 131 A CB -0.658 18.293 19.000 -0.082 0.000 0.810 131 A HN 0.561 nan 8.150 nan 0.000 0.446 132 Y N 0.701 120.810 120.300 -0.317 0.000 2.176 132 Y HA -0.082 4.474 4.550 0.010 0.000 0.291 132 Y C 1.797 177.594 175.900 -0.171 0.000 1.122 132 Y CA 1.689 59.654 58.100 -0.225 0.000 1.128 132 Y CB -0.124 38.242 38.460 -0.157 0.000 1.005 132 Y HN 0.304 nan 8.280 nan 0.000 0.509 133 D N -1.011 119.254 120.400 -0.224 0.000 2.219 133 D HA -0.165 4.481 4.640 0.010 0.000 0.205 133 D C 1.413 177.670 176.300 -0.072 0.000 0.970 133 D CA 1.266 55.118 54.000 -0.247 0.000 0.851 133 D CB -0.200 40.294 40.800 -0.510 0.000 0.943 133 D HN 0.409 nan 8.370 nan 0.000 0.488 134 Y N 0.308 120.457 120.300 -0.251 0.000 2.462 134 Y HA 0.149 4.705 4.550 0.010 0.000 0.261 134 Y C 0.944 176.885 175.900 0.069 0.000 1.146 134 Y CA -0.287 57.780 58.100 -0.054 0.000 1.283 134 Y CB -0.646 37.806 38.460 -0.013 0.000 1.090 134 Y HN -0.162 nan 8.280 nan 0.000 0.526 135 T N 0.083 114.633 114.554 -0.007 0.000 2.859 135 T HA 0.519 4.874 4.350 0.010 0.000 0.281 135 T C -2.813 171.850 174.700 -0.062 0.000 1.005 135 T CA -2.315 59.733 62.100 -0.088 0.000 1.025 135 T CB 2.871 71.528 68.868 -0.351 0.000 0.977 135 T HN -0.185 nan 8.240 nan 0.000 0.458 136 P HA 0.354 nan 4.420 nan 0.000 0.281 136 P C 0.953 178.223 177.300 -0.050 0.000 1.281 136 P CA -0.559 62.531 63.100 -0.018 0.000 0.811 136 P CB 0.729 32.434 31.700 0.009 0.000 1.154 137 A N 1.478 124.277 122.820 -0.035 0.000 1.915 137 A HA -0.262 4.064 4.320 0.010 0.000 0.220 137 A C 2.323 179.899 177.584 -0.013 0.000 1.198 137 A CA 3.066 55.087 52.037 -0.026 0.000 0.647 137 A CB -1.967 17.029 19.000 -0.007 0.000 0.825 137 A HN 0.603 nan 8.150 nan 0.000 0.456 138 A N -0.675 122.145 122.820 0.001 0.000 1.986 138 A HA -0.190 4.135 4.320 0.010 0.000 0.220 138 A C 1.884 179.490 177.584 0.037 0.000 1.171 138 A CA 2.243 54.291 52.037 0.019 0.000 0.640 138 A CB -0.507 18.503 19.000 0.018 0.000 0.811 138 A HN 0.599 nan 8.150 nan 0.000 0.451 139 E N 0.833 121.049 120.200 0.026 0.000 2.267 139 E HA -0.129 4.226 4.350 0.010 0.000 0.197 139 E C 1.685 178.357 176.600 0.120 0.000 0.998 139 E CA 1.473 57.914 56.400 0.069 0.000 0.830 139 E CB -0.257 29.449 29.700 0.010 0.000 0.751 139 E HN 0.665 nan 8.360 nan 0.000 0.491 140 S N -0.479 115.273 115.700 0.087 0.000 2.575 140 S HA 0.249 4.725 4.470 0.010 0.000 0.237 140 S C 0.255 174.922 174.600 0.112 0.000 0.975 140 S CA -0.716 57.592 58.200 0.180 0.000 0.960 140 S CB 0.037 63.322 63.200 0.142 0.000 0.822 140 S HN 0.006 nan 8.310 nan 0.000 0.472 141 R N 2.778 123.326 120.500 0.080 0.000 2.489 141 R HA 0.153 4.499 4.340 0.010 0.000 0.287 141 R C 0.085 176.419 176.300 0.056 0.000 1.053 141 R CA 0.035 56.169 56.100 0.056 0.000 1.036 141 R CB -0.017 30.308 30.300 0.043 0.000 0.966 141 R HN 0.383 nan 8.270 nan 0.000 0.432 142 K N 0.008 120.435 120.400 0.044 0.000 3.148 142 K HA -0.211 4.115 4.320 0.010 0.000 0.267 142 K C -0.116 176.506 176.600 0.037 0.000 0.996 142 K CA 1.089 57.397 56.287 0.035 0.000 0.737 142 K CB -1.249 31.269 32.500 0.029 0.000 1.308 142 K HN 0.810 nan 8.250 nan 0.000 0.470 143 T N -0.904 113.676 114.554 0.043 0.000 2.840 143 T HA 0.293 4.649 4.350 0.010 0.000 0.317 143 T C -1.219 173.498 174.700 0.028 0.000 1.401 143 T CA -0.699 61.421 62.100 0.032 0.000 1.028 143 T CB 1.658 70.550 68.868 0.040 0.000 1.317 143 T HN 0.110 nan 8.240 nan 0.000 0.495 144 D N 2.669 123.070 120.400 0.002 0.000 2.593 144 D HA 0.144 4.789 4.640 0.010 0.000 0.241 144 D C 1.509 177.785 176.300 -0.041 0.000 1.257 144 D CA -0.157 53.843 54.000 0.000 0.000 0.828 144 D CB 0.840 41.641 40.800 0.001 0.000 1.049 144 D HN 0.331 nan 8.370 nan 0.000 0.490 145 L N 0.540 121.701 121.223 -0.103 0.000 2.131 145 L HA -0.069 4.277 4.340 0.010 0.000 0.210 145 L C 0.619 177.300 176.870 -0.315 0.000 1.092 145 L CA 1.705 56.398 54.840 -0.245 0.000 0.759 145 L CB -0.080 41.739 42.059 -0.400 0.000 0.903 145 L HN 0.049 nan 8.230 nan 0.000 0.435 153 K N 0.859 121.309 120.400 0.084 0.000 2.258 153 K HA 0.468 4.794 4.320 0.010 0.000 0.264 153 K C 0.025 176.677 176.600 0.087 0.000 1.007 153 K CA -0.445 55.897 56.287 0.092 0.000 0.941 153 K CB 1.050 33.563 32.500 0.022 0.000 0.966 153 K HN 0.535 nan 8.250 nan 0.000 0.480 154 S N -0.301 115.370 115.700 -0.049 0.000 2.726 154 S HA 0.718 5.193 4.470 0.010 0.000 0.308 154 S C 0.682 175.190 174.600 -0.153 0.000 1.115 154 S CA -0.337 57.705 58.200 -0.263 0.000 0.965 154 S CB 1.364 64.142 63.200 -0.703 0.000 1.145 154 S HN 1.256 nan 8.310 nan 0.000 0.532 155 G N -0.690 107.908 108.800 -0.336 0.000 2.148 155 G HA2 -0.079 3.887 3.960 0.010 0.000 0.203 155 G HA3 -0.079 3.887 3.960 0.010 0.000 0.203 155 G C 0.692 175.325 174.900 -0.444 0.000 0.993 155 G CA 0.011 44.950 45.100 -0.268 0.000 0.661 155 G HN 1.508 nan 8.290 nan 0.000 0.518 156 G N 0.683 108.910 108.800 -0.955 0.000 3.088 156 G HA2 0.358 4.323 3.960 0.010 0.000 0.212 156 G HA3 0.358 4.323 3.960 0.010 0.000 0.212 156 G C 1.720 176.494 174.900 -0.210 0.000 1.173 156 G CA 1.461 45.991 45.100 -0.950 0.000 0.779 156 G HN 1.400 nan 8.290 nan 0.000 0.540 157 S N 1.442 117.128 115.700 -0.025 0.000 2.370 157 S HA -0.188 4.287 4.470 0.010 0.000 0.226 157 S C 2.064 176.857 174.600 0.322 0.000 1.033 157 S CA 1.289 59.686 58.200 0.328 0.000 1.011 157 S CB -0.280 63.128 63.200 0.347 0.000 0.852 157 S HN 0.276 nan 8.310 nan 0.000 0.457 158 N N 2.734 121.519 118.700 0.141 0.000 2.188 158 N HA 0.021 4.767 4.740 0.010 0.000 0.184 158 N C 1.409 176.991 175.510 0.119 0.000 1.018 158 N CA 1.431 54.549 53.050 0.114 0.000 0.858 158 N CB -0.810 37.710 38.487 0.056 0.000 0.989 158 N HN 0.671 nan 8.380 nan 0.000 0.426 159 N N -0.167 118.606 118.700 0.122 0.000 2.270 159 N HA -0.068 4.678 4.740 0.010 0.000 0.181 159 N C 1.361 176.969 175.510 0.163 0.000 1.016 159 N CA 0.431 53.558 53.050 0.128 0.000 0.870 159 N CB -0.175 38.409 38.487 0.161 0.000 0.979 159 N HN 0.114 nan 8.380 nan 0.000 0.431 160 F N 2.087 122.081 119.950 0.073 0.000 2.206 160 F HA 0.075 4.607 4.527 0.009 0.000 0.298 160 F C 2.354 178.185 175.800 0.052 0.000 1.090 160 F CA 0.990 59.006 58.000 0.027 0.000 1.323 160 F CB -0.142 38.865 39.000 0.011 0.000 1.028 160 F HN -0.179 nan 8.300 nan 0.000 0.492 161 R N 0.182 120.738 120.500 0.094 0.000 2.081 161 R HA -0.234 4.112 4.340 0.010 0.000 0.235 161 R C 2.387 178.610 176.300 -0.129 0.000 1.131 161 R CA 1.853 57.982 56.100 0.048 0.000 0.960 161 R CB -0.442 29.977 30.300 0.199 0.000 0.856 161 R HN 0.475 nan 8.270 nan 0.000 0.436 162 Q N 0.320 120.071 119.800 -0.082 0.000 2.084 162 Q HA -0.178 4.168 4.340 0.010 0.000 0.202 162 Q C 2.007 177.890 176.000 -0.195 0.000 0.978 162 Q CA 1.695 57.428 55.803 -0.117 0.000 0.844 162 Q CB -0.253 28.457 28.738 -0.047 0.000 0.898 162 Q HN 0.390 nan 8.270 nan 0.000 0.426 163 L N 0.047 121.136 121.223 -0.222 0.000 2.012 163 L HA -0.146 4.200 4.340 0.010 0.000 0.210 163 L C 2.106 178.695 176.870 -0.468 0.000 1.073 163 L CA 1.826 56.483 54.840 -0.305 0.000 0.748 163 L CB -0.887 40.982 42.059 -0.318 0.000 0.891 163 L HN 0.472 nan 8.230 nan 0.000 0.431 164 L N -0.307 120.553 121.223 -0.605 0.000 2.017 164 L HA -0.175 4.171 4.340 0.010 0.000 0.208 164 L C 2.382 178.934 176.870 -0.531 0.000 1.073 164 L CA 1.968 56.441 54.840 -0.610 0.000 0.745 164 L CB -0.723 40.929 42.059 -0.679 0.000 0.894 164 L HN 0.445 nan 8.230 nan 0.000 0.432 165 E N -1.501 118.383 120.200 -0.527 0.000 2.170 165 E HA -0.102 4.254 4.350 0.010 0.000 0.191 165 E C 1.757 177.971 176.600 -0.643 0.000 0.981 165 E CA 1.315 57.224 56.400 -0.817 0.000 0.830 165 E CB -0.022 29.257 29.700 -0.701 0.000 0.775 165 E HN 0.688 nan 8.360 nan 0.000 0.470 166 T N -2.130 112.194 114.554 -0.384 0.000 3.022 166 T HA 0.200 4.555 4.350 0.010 0.000 0.250 166 T C 1.660 176.254 174.700 -0.176 0.000 1.060 166 T CA -0.222 61.732 62.100 -0.244 0.000 1.013 166 T CB 0.365 69.139 68.868 -0.157 0.000 0.982 166 T HN -0.047 nan 8.240 nan 0.000 0.508 167 R N -0.076 120.293 120.500 -0.218 0.000 2.342 167 R HA 0.505 4.850 4.340 0.010 0.000 0.179 167 R C 2.197 178.371 176.300 -0.209 0.000 0.989 167 R CA 0.186 56.204 56.100 -0.136 0.000 1.125 167 R CB 0.010 30.251 30.300 -0.097 0.000 1.211 167 R HN 0.230 nan 8.270 nan 0.000 0.568 168 I N 1.403 121.663 120.570 -0.515 0.000 2.193 168 I HA -0.139 4.037 4.170 0.010 0.000 0.240 168 I C 2.622 178.647 176.117 -0.154 0.000 1.084 168 I CA 1.322 62.233 61.300 -0.649 0.000 1.365 168 I CB -0.411 37.115 38.000 -0.791 0.000 1.064 168 I HN 0.187 nan 8.210 nan 0.000 0.410 169 A N 1.506 124.238 122.820 -0.147 0.000 1.877 169 A HA -0.115 4.211 4.320 0.010 0.000 0.216 169 A C -0.007 177.651 177.584 0.124 0.000 1.186 169 A CA 1.771 53.848 52.037 0.066 0.000 0.620 169 A CB -1.983 16.877 19.000 -0.233 0.000 0.822 169 A HN 0.271 nan 8.150 nan 0.000 0.443 170 P HA -0.150 nan 4.420 nan 0.000 0.218 170 P C 1.456 178.822 177.300 0.109 0.000 1.149 170 P CA 1.663 64.811 63.100 0.080 0.000 0.817 170 P CB 0.072 31.788 31.700 0.028 0.000 0.785 171 K N 0.514 120.993 120.400 0.132 0.000 2.021 171 K HA -0.075 4.251 4.320 0.010 0.000 0.205 171 K C 1.756 178.462 176.600 0.176 0.000 1.047 171 K CA 1.641 58.033 56.287 0.176 0.000 0.943 171 K CB -1.476 31.202 32.500 0.298 0.000 0.725 171 K HN 0.059 nan 8.250 nan 0.000 0.439 172 V N -1.114 118.923 119.914 0.204 0.000 2.970 172 V HA 0.021 4.146 4.120 0.010 0.000 0.260 172 V C 1.408 177.589 176.094 0.145 0.000 1.100 172 V CA 1.502 63.907 62.300 0.176 0.000 1.122 172 V CB -0.480 31.451 31.823 0.180 0.000 0.721 172 V HN 0.274 nan 8.190 nan 0.000 0.483 173 E N 0.169 120.468 120.200 0.166 0.000 2.435 173 E HA 0.030 4.386 4.350 0.010 0.000 0.195 173 E C 0.635 177.303 176.600 0.113 0.000 1.029 173 E CA -0.155 56.333 56.400 0.146 0.000 0.865 173 E CB 0.043 29.849 29.700 0.178 0.000 0.833 173 E HN 0.733 nan 8.360 nan 0.000 0.510 174 Q N -0.150 119.713 119.800 0.105 0.000 2.330 174 Q HA 0.116 4.461 4.340 0.010 0.000 0.279 174 Q C 0.843 176.891 176.000 0.079 0.000 1.024 174 Q CA 0.807 56.660 55.803 0.083 0.000 0.900 174 Q CB 0.683 29.467 28.738 0.077 0.000 1.221 174 Q HN 0.377 nan 8.270 nan 0.000 0.396 175 G N 2.033 110.875 108.800 0.069 0.000 2.179 175 G HA2 -0.264 3.701 3.960 0.010 0.000 0.260 175 G HA3 -0.264 3.701 3.960 0.010 0.000 0.260 175 G C -0.144 174.807 174.900 0.084 0.000 0.977 175 G CA -0.110 45.031 45.100 0.069 0.000 0.641 175 G HN 0.443 nan 8.290 nan 0.000 0.533 176 L N -0.157 121.122 121.223 0.094 0.000 2.354 176 L HA 0.510 4.856 4.340 0.010 0.000 0.269 176 L C -0.076 176.856 176.870 0.104 0.000 1.005 176 L CA -1.268 53.646 54.840 0.124 0.000 0.819 176 L CB 1.833 43.979 42.059 0.146 0.000 1.311 176 L HN 0.063 nan 8.230 nan 0.000 0.423 177 N N 3.138 121.894 118.700 0.092 0.000 2.439 177 N HA 0.266 5.011 4.740 0.010 0.000 0.243 177 N C -1.057 174.489 175.510 0.059 0.000 1.088 177 N CA -0.172 52.892 53.050 0.024 0.000 0.940 177 N CB 0.263 38.707 38.487 -0.072 0.000 1.180 177 N HN 0.314 nan 8.380 nan 0.000 0.505 178 I N 1.773 122.387 120.570 0.073 0.000 2.377 178 I HA 0.174 4.350 4.170 0.010 0.000 0.293 178 I C 0.196 176.342 176.117 0.048 0.000 0.987 178 I CA -0.804 60.556 61.300 0.100 0.000 1.185 178 I CB 1.442 39.506 38.000 0.108 0.000 1.341 178 I HN 0.410 nan 8.210 nan 0.000 0.455 179 D N 6.131 126.564 120.400 0.055 0.000 2.374 179 D HA 0.138 4.784 4.640 0.010 0.000 0.240 179 D C 1.229 177.543 176.300 0.023 0.000 1.229 179 D CA -0.044 53.974 54.000 0.029 0.000 0.895 179 D CB 0.658 41.479 40.800 0.036 0.000 1.046 179 D HN 0.384 nan 8.370 nan 0.000 0.498 180 R N 2.012 122.505 120.500 -0.012 0.000 2.189 180 R HA -0.077 4.269 4.340 0.010 0.000 0.223 180 R C 1.700 177.971 176.300 -0.048 0.000 1.092 180 R CA 0.908 56.972 56.100 -0.059 0.000 0.989 180 R CB 0.193 30.426 30.300 -0.111 0.000 0.876 180 R HN 0.563 nan 8.270 nan 0.000 0.457 181 Q N -0.006 119.786 119.800 -0.013 0.000 2.488 181 Q HA -0.016 4.330 4.340 0.010 0.000 0.211 181 Q C 0.695 176.724 176.000 0.047 0.000 0.967 181 Q CA 0.656 56.464 55.803 0.009 0.000 0.926 181 Q CB 0.391 29.137 28.738 0.013 0.000 0.992 181 Q HN 0.123 nan 8.270 nan 0.000 0.506 182 R N 0.655 121.193 120.500 0.063 0.000 2.700 182 R HA 0.204 4.550 4.340 0.010 0.000 0.377 182 R C -0.358 176.029 176.300 0.145 0.000 1.130 182 R CA -0.154 56.011 56.100 0.108 0.000 1.055 182 R CB 0.432 30.793 30.300 0.102 0.000 1.387 182 R HN 0.043 nan 8.270 nan 0.000 0.580 183 R N 0.500 121.078 120.500 0.130 0.000 2.234 183 R HA 0.377 4.722 4.340 0.010 0.000 0.324 183 R C -0.331 176.162 176.300 0.321 0.000 1.054 183 R CA -0.009 56.221 56.100 0.216 0.000 0.912 183 R CB 0.924 31.258 30.300 0.055 0.000 1.030 183 R HN 0.192 nan 8.270 nan 0.000 0.455 184 G N 2.992 112.042 108.800 0.417 0.000 2.569 184 G HA2 0.547 4.513 3.960 0.010 0.000 0.300 184 G HA3 0.547 4.513 3.960 0.010 0.000 0.300 184 G C -1.966 173.117 174.900 0.305 0.000 1.269 184 G CA -0.655 44.655 45.100 0.350 0.000 0.959 184 G HN 0.484 nan 8.290 nan 0.000 0.478 185 L N -0.074 121.164 121.223 0.025 0.000 2.410 185 L HA 0.869 5.215 4.340 0.010 0.000 0.270 185 L C -1.688 175.319 176.870 0.228 0.000 0.983 185 L CA -0.868 53.886 54.840 -0.143 0.000 0.822 185 L CB 2.028 43.547 42.059 -0.899 0.000 1.285 185 L HN 0.694 nan 8.230 nan 0.000 0.409 186 W N 5.116 126.463 121.300 0.078 0.000 2.936 186 W HA 0.814 5.479 4.660 0.009 0.000 0.338 186 W C -0.699 175.861 176.519 0.070 0.000 1.121 186 W CA -0.254 57.157 57.345 0.109 0.000 1.209 186 W CB 2.242 31.713 29.460 0.018 0.000 1.420 186 W HN 0.807 nan 8.180 nan 0.000 0.516 187 G N 3.283 111.461 108.800 -1.038 0.000 2.673 187 G HA2 0.379 4.345 3.960 0.010 0.000 0.292 187 G HA3 0.379 4.345 3.960 0.010 0.000 0.292 187 G C -2.457 171.727 174.900 -1.194 0.000 1.450 187 G CA -0.825 43.553 45.100 -1.204 0.000 0.837 187 G HN 0.732 nan 8.290 nan 0.000 0.505 188 H N 0.626 119.139 119.070 -0.930 0.000 2.538 188 H HA 0.670 5.232 4.556 0.009 0.000 0.353 188 H C 0.661 175.948 175.328 -0.068 0.000 1.109 188 H CA 0.620 56.427 56.048 -0.402 0.000 1.192 188 H CB 2.101 31.738 29.762 -0.208 0.000 1.555 188 H HN 1.014 nan 8.280 nan 0.000 0.518 189 S N 2.695 118.044 115.700 -0.585 0.000 4.141 189 S HA -0.345 4.130 4.470 0.010 0.000 0.622 189 S C 1.133 175.689 174.600 -0.074 0.000 1.894 189 S CA 1.238 59.186 58.200 -0.420 0.000 4.238 189 S CB -1.499 61.432 63.200 -0.448 0.000 0.205 189 S HN 0.721 nan 8.310 nan 0.000 0.486 190 Y N 2.337 122.654 120.300 0.029 0.000 2.256 190 Y HA -0.000 4.555 4.550 0.009 0.000 0.288 190 Y C 2.658 178.675 175.900 0.194 0.000 1.155 190 Y CA 1.573 59.760 58.100 0.146 0.000 1.203 190 Y CB -1.332 37.253 38.460 0.209 0.000 0.980 190 Y HN 0.608 nan 8.280 nan 0.000 0.530 191 G N -0.807 108.166 108.800 0.289 0.000 2.432 191 G HA2 -0.187 3.778 3.960 0.010 0.000 0.219 191 G HA3 -0.187 3.778 3.960 0.010 0.000 0.219 191 G C 2.064 176.918 174.900 -0.076 0.000 1.135 191 G CA 0.880 45.932 45.100 -0.081 0.000 0.767 191 G HN 0.527 nan 8.290 nan 0.000 0.550 192 G N 0.811 109.558 108.800 -0.088 0.000 2.422 192 G HA2 -0.079 3.886 3.960 0.010 0.000 0.218 192 G HA3 -0.079 3.886 3.960 0.010 0.000 0.218 192 G C 1.765 176.686 174.900 0.035 0.000 1.140 192 G CA 0.568 45.621 45.100 -0.080 0.000 0.775 192 G HN 0.428 nan 8.290 nan 0.000 0.545 193 L N -0.726 120.563 121.223 0.110 0.000 2.046 193 L HA 0.004 4.350 4.340 0.010 0.000 0.208 193 L C 2.538 179.488 176.870 0.132 0.000 1.077 193 L CA 0.969 55.894 54.840 0.143 0.000 0.747 193 L CB -0.505 41.676 42.059 0.204 0.000 0.896 193 L HN 0.214 nan 8.230 nan 0.000 0.432 194 F N 0.509 120.487 119.950 0.047 0.000 2.126 194 F HA -0.197 4.337 4.527 0.011 0.000 0.299 194 F C 2.248 178.078 175.800 0.050 0.000 1.096 194 F CA 1.423 59.450 58.000 0.045 0.000 1.255 194 F CB -0.220 38.764 39.000 -0.028 0.000 0.997 194 F HN -0.257 nan 8.300 nan 0.000 0.479 195 V N 0.658 120.589 119.914 0.027 0.000 2.343 195 V HA -0.304 3.822 4.120 0.010 0.000 0.247 195 V C 2.482 178.597 176.094 0.034 0.000 1.051 195 V CA 1.898 64.210 62.300 0.019 0.000 1.036 195 V CB -0.720 31.148 31.823 0.075 0.000 0.654 195 V HN 0.369 nan 8.190 nan 0.000 0.451 196 L N 0.009 121.238 121.223 0.010 0.000 2.046 196 L HA -0.218 4.127 4.340 0.010 0.000 0.208 196 L C 2.405 179.290 176.870 0.024 0.000 1.077 196 L CA 2.139 56.986 54.840 0.013 0.000 0.747 196 L CB -0.723 41.332 42.059 -0.006 0.000 0.896 196 L HN 0.395 nan 8.230 nan 0.000 0.432 197 D N -0.413 119.952 120.400 -0.058 0.000 2.149 197 D HA -0.173 4.473 4.640 0.010 0.000 0.198 197 D C 2.182 178.401 176.300 -0.135 0.000 0.990 197 D CA 1.515 55.458 54.000 -0.096 0.000 0.839 197 D CB 0.190 40.914 40.800 -0.125 0.000 0.948 197 D HN 0.109 nan 8.370 nan 0.000 0.460 198 S N -1.094 114.461 115.700 -0.242 0.000 2.395 198 S HA -0.050 4.425 4.470 0.010 0.000 0.225 198 S C 1.418 176.023 174.600 0.009 0.000 1.027 198 S CA 0.481 58.604 58.200 -0.128 0.000 0.965 198 S CB -0.497 62.594 63.200 -0.181 0.000 0.812 198 S HN 0.524 nan 8.310 nan 0.000 0.482 199 W N 2.486 123.578 121.300 -0.347 0.000 2.342 199 W HA -0.071 4.592 4.660 0.004 0.000 0.297 199 W C 1.491 177.885 176.519 -0.209 0.000 1.213 199 W CA 1.079 57.965 57.345 -0.765 0.000 1.251 199 W CB -0.331 28.744 29.460 -0.642 0.000 1.136 199 W HN 0.199 nan 8.180 nan 0.000 0.526 200 L N -0.254 121.004 121.223 0.059 0.000 2.156 200 L HA -0.164 4.182 4.340 0.010 0.000 0.208 200 L C 2.200 179.097 176.870 0.045 0.000 1.095 200 L CA 1.622 56.493 54.840 0.051 0.000 0.770 200 L CB -0.553 41.544 42.059 0.063 0.000 0.914 200 L HN -0.135 nan 8.230 nan 0.000 0.439 201 S N -2.538 113.151 115.700 -0.019 0.000 2.549 201 S HA 0.077 4.553 4.470 0.010 0.000 0.225 201 S C 0.720 175.300 174.600 -0.032 0.000 1.039 201 S CA -0.251 57.936 58.200 -0.021 0.000 0.942 201 S CB 0.627 63.818 63.200 -0.015 0.000 0.881 201 S HN 0.232 nan 8.310 nan 0.000 0.503 202 S N 1.876 117.576 115.700 0.001 0.000 2.585 202 S HA 0.399 4.874 4.470 0.010 0.000 0.277 202 S C 0.814 175.437 174.600 0.039 0.000 1.241 202 S CA -0.422 57.835 58.200 0.094 0.000 1.041 202 S CB 1.031 64.436 63.200 0.342 0.000 0.987 202 S HN 0.306 nan 8.310 nan 0.000 0.512 203 S N 3.240 118.960 115.700 0.033 0.000 2.578 203 S HA 0.157 4.633 4.470 0.010 0.000 0.231 203 S C 0.786 175.402 174.600 0.027 0.000 0.994 203 S CA -0.357 57.840 58.200 -0.004 0.000 0.956 203 S CB -0.285 62.880 63.200 -0.058 0.000 0.870 203 S HN 0.792 nan 8.310 nan 0.000 0.494 204 Y N 1.666 121.897 120.300 -0.115 0.000 2.389 204 Y HA 0.461 5.017 4.550 0.010 0.000 0.292 204 Y C -0.071 175.553 175.900 -0.460 0.000 1.117 204 Y CA -0.380 57.508 58.100 -0.354 0.000 1.195 204 Y CB 0.227 38.325 38.460 -0.603 0.000 1.076 204 Y HN 0.226 nan 8.280 nan 0.000 0.548 205 F N -0.066 119.926 119.950 0.070 0.000 2.399 205 F HA 0.407 4.939 4.527 0.008 0.000 0.328 205 F C 1.258 177.040 175.800 -0.029 0.000 1.084 205 F CA -0.748 57.179 58.000 -0.122 0.000 1.053 205 F CB 0.979 39.694 39.000 -0.476 0.000 1.209 205 F HN -0.307 nan 8.300 nan 0.000 0.502 206 R N -0.082 120.505 120.500 0.145 0.000 2.225 206 R HA 0.250 4.596 4.340 0.010 0.000 0.194 206 R C -0.306 176.181 176.300 0.312 0.000 0.957 206 R CA 0.286 56.525 56.100 0.231 0.000 1.042 206 R CB 0.396 30.782 30.300 0.143 0.000 1.004 206 R HN 0.462 nan 8.270 nan 0.000 0.509 207 S N 0.314 116.103 115.700 0.147 0.000 2.502 207 S HA 0.542 5.018 4.470 0.010 0.000 0.304 207 S C -1.380 173.155 174.600 -0.108 0.000 1.097 207 S CA -0.444 57.868 58.200 0.186 0.000 1.045 207 S CB 1.444 64.790 63.200 0.242 0.000 1.019 207 S HN 0.079 nan 8.310 nan 0.000 0.481 208 Y N 1.737 122.015 120.300 -0.037 0.000 2.338 208 Y HA 0.410 4.965 4.550 0.010 0.000 0.328 208 Y C -1.025 174.779 175.900 -0.160 0.000 0.965 208 Y CA -0.758 57.341 58.100 -0.003 0.000 1.208 208 Y CB 0.992 39.532 38.460 0.133 0.000 1.132 208 Y HN 0.602 nan 8.280 nan 0.000 0.469 209 Y N 1.618 122.041 120.300 0.206 0.000 2.402 209 Y HA 0.349 4.906 4.550 0.012 0.000 0.332 209 Y C 0.252 176.199 175.900 0.078 0.000 0.960 209 Y CA -0.657 57.566 58.100 0.205 0.000 1.228 209 Y CB 1.815 40.480 38.460 0.342 0.000 1.120 209 Y HN 0.428 nan 8.280 nan 0.000 0.491 210 S N 3.372 119.174 115.700 0.169 0.000 2.423 210 S HA 0.786 5.262 4.470 0.010 0.000 0.317 210 S C -0.375 174.267 174.600 0.069 0.000 1.065 210 S CA -0.521 57.707 58.200 0.047 0.000 1.111 210 S CB -0.178 63.042 63.200 0.034 0.000 0.968 210 S HN 0.691 nan 8.310 nan 0.000 0.474 211 A N 3.786 126.579 122.820 -0.045 0.000 2.304 211 A HA 0.687 5.013 4.320 0.010 0.000 0.323 211 A C 0.828 178.384 177.584 -0.046 0.000 1.195 211 A CA -0.539 51.543 52.037 0.076 0.000 0.826 211 A CB 0.294 19.406 19.000 0.187 0.000 1.184 211 A HN 1.472 nan 8.150 nan 0.000 0.496 212 S N 2.057 117.769 115.700 0.020 0.000 3.549 212 S HA -0.117 4.358 4.470 0.010 0.000 0.366 212 S C -1.235 173.239 174.600 -0.209 0.000 1.012 212 S CA 0.957 59.087 58.200 -0.117 0.000 1.141 212 S CB -1.212 61.836 63.200 -0.254 0.000 0.910 212 S HN 0.804 nan 8.310 nan 0.000 0.471 213 P HA -0.063 nan 4.420 nan 0.000 0.223 213 P C 1.584 178.675 177.300 -0.347 0.000 1.151 213 P CA 1.385 64.425 63.100 -0.099 0.000 0.787 213 P CB -0.286 31.467 31.700 0.089 0.000 0.788 214 S N -0.112 115.146 115.700 -0.736 0.000 2.469 214 S HA -0.090 4.385 4.470 0.010 0.000 0.238 214 S C 1.915 176.222 174.600 -0.487 0.000 0.998 214 S CA 0.693 58.152 58.200 -1.234 0.000 0.957 214 S CB -1.607 61.054 63.200 -0.898 0.000 0.764 214 S HN 0.130 nan 8.310 nan 0.000 0.514 215 L N 1.058 122.112 121.223 -0.282 0.000 2.376 215 L HA 0.192 4.538 4.340 0.010 0.000 0.219 215 L C 1.584 178.383 176.870 -0.118 0.000 1.133 215 L CA 0.271 55.008 54.840 -0.171 0.000 0.816 215 L CB -0.964 40.980 42.059 -0.192 0.000 0.933 215 L HN 0.442 nan 8.230 nan 0.000 0.449 216 G N -0.728 108.035 108.800 -0.062 0.000 2.420 216 G HA2 0.259 4.224 3.960 0.010 0.000 0.284 216 G HA3 0.259 4.224 3.960 0.010 0.000 0.284 216 G C 0.615 175.595 174.900 0.133 0.000 1.177 216 G CA -0.515 44.635 45.100 0.082 0.000 0.841 216 G HN 0.070 nan 8.290 nan 0.000 0.527 217 R N 1.316 121.914 120.500 0.164 0.000 2.120 217 R HA -0.073 4.273 4.340 0.010 0.000 0.234 217 R C 2.060 178.447 176.300 0.146 0.000 1.123 217 R CA 1.204 57.389 56.100 0.142 0.000 0.975 217 R CB 0.145 30.536 30.300 0.151 0.000 0.866 217 R HN 0.511 nan 8.270 nan 0.000 0.446 218 G N -0.530 108.366 108.800 0.160 0.000 3.609 218 G HA2 -0.110 3.855 3.960 0.010 0.000 0.280 218 G HA3 -0.110 3.855 3.960 0.010 0.000 0.280 218 G C 0.550 175.529 174.900 0.132 0.000 1.155 218 G CA -0.457 44.714 45.100 0.119 0.000 0.876 218 G HN 0.234 nan 8.290 nan 0.000 0.535 219 Y N 1.257 121.575 120.300 0.029 0.000 2.081 219 Y HA -0.234 4.322 4.550 0.010 0.000 0.280 219 Y C 2.052 177.944 175.900 -0.013 0.000 1.163 219 Y CA 2.048 60.151 58.100 0.005 0.000 1.135 219 Y CB 0.023 38.483 38.460 -0.001 0.000 0.970 219 Y HN 0.299 nan 8.280 nan 0.000 0.498 220 D N 0.093 120.403 120.400 -0.151 0.000 2.144 220 D HA -0.157 4.488 4.640 0.010 0.000 0.199 220 D C 2.232 178.426 176.300 -0.176 0.000 0.984 220 D CA 1.360 55.193 54.000 -0.278 0.000 0.834 220 D CB -0.278 40.449 40.800 -0.122 0.000 0.955 220 D HN 0.520 nan 8.370 nan 0.000 0.465 221 A N 1.048 123.821 122.820 -0.078 0.000 1.933 221 A HA -0.144 4.182 4.320 0.010 0.000 0.218 221 A C 2.131 179.672 177.584 -0.072 0.000 1.175 221 A CA 0.824 52.827 52.037 -0.057 0.000 0.628 221 A CB -0.455 18.536 19.000 -0.015 0.000 0.814 221 A HN 0.114 nan 8.150 nan 0.000 0.444 222 L N -0.321 120.859 121.223 -0.070 0.000 2.056 222 L HA -0.035 4.311 4.340 0.010 0.000 0.207 222 L C 2.422 179.212 176.870 -0.133 0.000 1.078 222 L CA 1.350 56.149 54.840 -0.069 0.000 0.749 222 L CB -0.951 41.094 42.059 -0.023 0.000 0.901 222 L HN 0.388 nan 8.230 nan 0.000 0.433 223 L N -1.593 119.485 121.223 -0.242 0.000 2.079 223 L HA -0.253 4.093 4.340 0.010 0.000 0.210 223 L C 2.665 179.416 176.870 -0.199 0.000 1.081 223 L CA 1.418 56.090 54.840 -0.280 0.000 0.752 223 L CB -0.530 41.266 42.059 -0.438 0.000 0.896 223 L HN 0.296 nan 8.230 nan 0.000 0.433 224 S N -0.161 115.439 115.700 -0.166 0.000 2.370 224 S HA -0.195 4.280 4.470 0.010 0.000 0.226 224 S C 2.074 176.618 174.600 -0.093 0.000 1.033 224 S CA 1.363 59.493 58.200 -0.117 0.000 1.011 224 S CB -0.039 63.105 63.200 -0.093 0.000 0.852 224 S HN 0.367 nan 8.310 nan 0.000 0.457 225 R N -0.016 120.435 120.500 -0.083 0.000 2.090 225 R HA 0.043 4.388 4.340 0.010 0.000 0.228 225 R C 2.263 178.521 176.300 -0.070 0.000 1.110 225 R CA 1.265 57.326 56.100 -0.064 0.000 0.973 225 R CB -0.519 29.757 30.300 -0.041 0.000 0.869 225 R HN 0.284 nan 8.270 nan 0.000 0.440 226 V N 1.055 120.923 119.914 -0.077 0.000 2.332 226 V HA -0.243 3.882 4.120 0.010 0.000 0.248 226 V C 2.316 178.352 176.094 -0.096 0.000 1.055 226 V CA 2.376 64.638 62.300 -0.063 0.000 1.038 226 V CB -0.648 31.037 31.823 -0.230 0.000 0.651 226 V HN 0.555 nan 8.190 nan 0.000 0.450 227 T N -2.092 112.387 114.554 -0.124 0.000 3.148 227 T HA 0.207 4.563 4.350 0.010 0.000 0.253 227 T C 1.458 176.109 174.700 -0.081 0.000 1.134 227 T CA 0.796 62.832 62.100 -0.106 0.000 1.051 227 T CB 0.084 68.886 68.868 -0.110 0.000 0.959 227 T HN 0.411 nan 8.240 nan 0.000 0.525 228 A N 1.530 124.300 122.820 -0.084 0.000 2.251 228 A HA 0.508 4.833 4.320 0.010 0.000 0.209 228 A C 1.213 178.750 177.584 -0.078 0.000 1.187 228 A CA 0.020 52.016 52.037 -0.068 0.000 0.823 228 A CB -0.657 18.308 19.000 -0.059 0.000 0.846 228 A HN 0.640 nan 8.150 nan 0.000 0.486 229 V N -1.474 118.354 119.914 -0.143 0.000 3.139 229 V HA 0.259 4.385 4.120 0.010 0.000 0.307 229 V C -0.070 175.999 176.094 -0.042 0.000 1.095 229 V CA -0.900 61.275 62.300 -0.208 0.000 1.160 229 V CB 0.085 31.490 31.823 -0.697 0.000 1.003 229 V HN 0.418 nan 8.190 nan 0.000 0.489 230 E N 3.371 123.610 120.200 0.066 0.000 2.383 230 E HA 0.336 4.692 4.350 0.010 0.000 0.264 230 E C -2.428 174.239 176.600 0.112 0.000 1.050 230 E CA -1.457 54.995 56.400 0.086 0.000 0.896 230 E CB -0.163 29.595 29.700 0.097 0.000 0.982 230 E HN 0.674 nan 8.360 nan 0.000 0.424 231 P HA -0.070 nan 4.420 nan 0.000 0.264 231 P C 0.186 177.542 177.300 0.093 0.000 1.183 231 P CA 0.686 63.833 63.100 0.078 0.000 0.763 231 P CB 0.335 32.064 31.700 0.049 0.000 0.807 232 L N -0.219 121.068 121.223 0.108 0.000 4.549 232 L HA -0.338 4.007 4.340 0.010 0.000 0.390 232 L C 1.797 178.709 176.870 0.071 0.000 0.767 232 L CA 1.392 56.282 54.840 0.084 0.000 2.397 232 L CB -1.427 40.660 42.059 0.046 0.000 1.175 232 L HN 0.384 nan 8.230 nan 0.000 0.633 233 Q N 0.630 120.486 119.800 0.093 0.000 2.297 233 Q HA 0.005 4.351 4.340 0.010 0.000 0.204 233 Q C 1.454 177.287 176.000 -0.278 0.000 0.962 233 Q CA 1.715 57.474 55.803 -0.074 0.000 0.879 233 Q CB -0.060 28.642 28.738 -0.060 0.000 0.947 233 Q HN 0.672 nan 8.270 nan 0.000 0.462 234 F N -0.876 119.008 119.950 -0.110 0.000 2.639 234 F HA 0.142 4.671 4.527 0.004 0.000 0.300 234 F C 1.720 177.513 175.800 -0.011 0.000 1.109 234 F CA -0.355 57.534 58.000 -0.185 0.000 1.335 234 F CB -0.086 38.709 39.000 -0.341 0.000 1.014 234 F HN 0.302 nan 8.300 nan 0.000 0.537 235 C N -1.203 118.166 119.300 0.114 0.000 2.419 235 C HA -0.122 4.343 4.460 0.010 0.000 0.283 235 C C 2.406 177.466 174.990 0.117 0.000 1.373 235 C CA 1.169 60.264 59.018 0.129 0.000 1.781 235 C CB -1.894 25.896 27.740 0.085 0.000 1.886 235 C HN 0.537 nan 8.230 nan 0.000 0.520 236 T N -2.856 111.733 114.554 0.060 0.000 3.188 236 T HA 0.227 4.582 4.350 0.010 0.000 0.250 236 T C 0.260 175.055 174.700 0.158 0.000 1.077 236 T CA 0.027 62.175 62.100 0.081 0.000 0.967 236 T CB -0.434 68.444 68.868 0.016 0.000 1.006 236 T HN 0.661 nan 8.240 nan 0.000 0.552 237 K N 2.222 122.756 120.400 0.223 0.000 2.464 237 K HA 0.254 4.580 4.320 0.010 0.000 0.252 237 K C -1.048 175.913 176.600 0.602 0.000 1.000 237 K CA -0.738 55.781 56.287 0.386 0.000 0.951 237 K CB 0.903 33.438 32.500 0.058 0.000 1.183 237 K HN 0.325 nan 8.250 nan 0.000 0.445 238 H N 2.695 122.025 119.070 0.432 0.000 2.803 238 H HA 0.205 4.765 4.556 0.008 0.000 0.330 238 H C -1.185 174.326 175.328 0.304 0.000 1.057 238 H CA -0.234 56.001 56.048 0.311 0.000 1.458 238 H CB 0.530 30.403 29.762 0.186 0.000 1.470 238 H HN 0.323 nan 8.280 nan 0.000 0.560 239 L N 4.991 125.978 121.223 -0.393 0.000 2.356 239 L HA 0.659 5.005 4.340 0.010 0.000 0.277 239 L C -1.100 175.414 176.870 -0.594 0.000 0.996 239 L CA -0.468 54.073 54.840 -0.498 0.000 0.822 239 L CB 1.314 42.934 42.059 -0.731 0.000 1.256 239 L HN 0.802 nan 8.230 nan 0.000 0.413 240 A N 6.722 129.292 122.820 -0.417 0.000 2.293 240 A HA 0.705 5.031 4.320 0.010 0.000 0.312 240 A C -0.344 177.334 177.584 0.158 0.000 1.309 240 A CA -0.497 51.521 52.037 -0.032 0.000 0.839 240 A CB 0.059 19.160 19.000 0.169 0.000 1.155 240 A HN 0.735 nan 8.150 nan 0.000 0.501 244 G N -0.035 108.940 108.800 0.293 0.000 2.830 244 G HA2 0.370 4.335 3.960 0.010 0.000 0.177 244 G HA3 0.370 4.335 3.960 0.010 0.000 0.177 244 G C 0.419 175.419 174.900 0.167 0.000 1.649 244 G CA 0.947 46.207 45.100 0.268 0.000 0.867 244 G HN 0.515 nan 8.290 nan 0.000 0.780 245 S N 0.251 116.026 115.700 0.125 0.000 4.159 245 S HA -0.312 4.164 4.470 0.010 0.000 0.538 245 S C 1.633 176.258 174.600 0.042 0.000 1.833 245 S CA 2.273 60.503 58.200 0.051 0.000 4.215 245 S CB -1.793 61.439 63.200 0.054 0.000 0.539 245 S HN 1.963 nan 8.310 nan 0.000 0.455 259 V N 1.910 121.836 119.914 0.020 0.000 2.324 259 V HA -0.143 3.983 4.120 0.010 0.000 0.250 259 V C 2.982 179.031 176.094 -0.075 0.000 1.060 259 V CA 2.476 64.789 62.300 0.022 0.000 1.042 259 V CB -0.693 31.130 31.823 0.001 0.000 0.650 259 V HN 0.403 nan 8.190 nan 0.000 0.450 260 L N -0.464 120.702 121.223 -0.095 0.000 2.141 260 L HA -0.110 4.235 4.340 0.010 0.000 0.209 260 L C 2.645 179.394 176.870 -0.202 0.000 1.094 260 L CA 1.617 56.316 54.840 -0.236 0.000 0.763 260 L CB -0.705 41.318 42.059 -0.060 0.000 0.908 260 L HN 0.331 nan 8.230 nan 0.000 0.437 261 S N 0.101 115.772 115.700 -0.049 0.000 2.359 261 S HA -0.225 4.251 4.470 0.010 0.000 0.224 261 S C 2.099 176.661 174.600 -0.064 0.000 1.035 261 S CA 1.492 59.687 58.200 -0.008 0.000 1.018 261 S CB -0.045 63.158 63.200 0.004 0.000 0.876 261 S HN 0.329 nan 8.310 nan 0.000 0.448 262 K N 0.243 120.592 120.400 -0.085 0.000 2.063 262 K HA -0.037 4.289 4.320 0.010 0.000 0.208 262 K C 2.042 178.535 176.600 -0.179 0.000 1.048 262 K CA 1.743 57.965 56.287 -0.108 0.000 0.928 262 K CB -0.329 32.130 32.500 -0.070 0.000 0.713 262 K HN 0.462 nan 8.250 nan 0.000 0.442 263 I N 0.281 120.677 120.570 -0.291 0.000 2.353 263 I HA -0.240 3.936 4.170 0.010 0.000 0.248 263 I C 2.205 178.070 176.117 -0.419 0.000 1.119 263 I CA 0.946 61.985 61.300 -0.436 0.000 1.417 263 I CB -0.309 37.205 38.000 -0.809 0.000 1.078 263 I HN 0.240 nan 8.210 nan 0.000 0.421 264 H N 0.230 119.173 119.070 -0.211 0.000 2.389 264 H HA -0.091 4.470 4.556 0.008 0.000 0.299 264 H C 2.397 177.660 175.328 -0.108 0.000 1.081 264 H CA 1.726 57.687 56.048 -0.145 0.000 1.345 264 H CB -0.538 29.160 29.762 -0.107 0.000 1.393 264 H HN 0.259 nan 8.280 nan 0.000 0.520 265 T N 0.148 114.698 114.554 -0.007 0.000 2.788 265 T HA -0.115 4.240 4.350 0.010 0.000 0.268 265 T C 2.089 176.750 174.700 -0.064 0.000 1.044 265 T CA 1.723 63.805 62.100 -0.030 0.000 1.139 265 T CB -0.297 68.543 68.868 -0.048 0.000 0.867 265 T HN 0.399 nan 8.240 nan 0.000 0.454 266 T N 2.607 117.095 114.554 -0.111 0.000 2.684 266 T HA -0.013 4.343 4.350 0.010 0.000 0.267 266 T C 1.958 176.589 174.700 -0.115 0.000 1.036 266 T CA 0.984 62.999 62.100 -0.140 0.000 1.148 266 T CB -0.493 68.259 68.868 -0.194 0.000 0.863 266 T HN 0.268 nan 8.240 nan 0.000 0.436 267 L N 0.617 121.783 121.223 -0.094 0.000 2.042 267 L HA -0.139 4.207 4.340 0.010 0.000 0.210 267 L C 2.899 179.758 176.870 -0.018 0.000 1.076 267 L CA 1.312 56.123 54.840 -0.048 0.000 0.749 267 L CB -1.258 40.802 42.059 0.002 0.000 0.893 267 L HN 0.319 nan 8.230 nan 0.000 0.432 268 T N 0.364 114.913 114.554 -0.010 0.000 2.674 268 T HA -0.155 4.201 4.350 0.010 0.000 0.265 268 T C 1.943 176.636 174.700 -0.011 0.000 1.039 268 T CA 1.426 63.524 62.100 -0.004 0.000 1.150 268 T CB -0.199 68.666 68.868 -0.004 0.000 0.864 268 T HN 0.194 nan 8.240 nan 0.000 0.427 269 I N 0.688 121.242 120.570 -0.027 0.000 2.226 269 I HA -0.129 4.047 4.170 0.010 0.000 0.245 269 I C 2.317 178.426 176.117 -0.014 0.000 1.100 269 I CA 1.202 62.486 61.300 -0.025 0.000 1.374 269 I CB -0.426 37.549 38.000 -0.043 0.000 1.057 269 I HN 0.196 nan 8.210 nan 0.000 0.413 270 L N 0.258 121.464 121.223 -0.029 0.000 2.083 270 L HA -0.210 4.136 4.340 0.010 0.000 0.209 270 L C 2.552 179.446 176.870 0.040 0.000 1.083 270 L CA 1.249 56.090 54.840 0.001 0.000 0.752 270 L CB -0.487 41.540 42.059 -0.054 0.000 0.899 270 L HN 0.129 nan 8.230 nan 0.000 0.433 271 K N 0.171 120.587 120.400 0.027 0.000 2.063 271 K HA -0.172 4.153 4.320 0.010 0.000 0.208 271 K C 1.690 178.314 176.600 0.041 0.000 1.048 271 K CA 1.319 57.631 56.287 0.042 0.000 0.928 271 K CB -0.339 32.178 32.500 0.029 0.000 0.713 271 K HN 0.173 nan 8.250 nan 0.000 0.442 272 D N 0.252 120.668 120.400 0.027 0.000 2.178 272 D HA -0.118 4.528 4.640 0.010 0.000 0.201 272 D C 0.980 177.303 176.300 0.037 0.000 0.980 272 D CA 1.073 55.089 54.000 0.025 0.000 0.842 272 D CB 0.053 40.861 40.800 0.013 0.000 0.948 272 D HN 0.198 nan 8.370 nan 0.000 0.472 273 K N -0.617 119.812 120.400 0.049 0.000 2.458 273 K HA 0.213 4.539 4.320 0.010 0.000 0.194 273 K C 0.954 177.612 176.600 0.098 0.000 1.024 273 K CA 0.389 56.718 56.287 0.069 0.000 1.108 273 K CB 0.717 33.260 32.500 0.072 0.000 0.846 273 K HN 0.120 nan 8.250 nan 0.000 0.518 274 G N 0.905 109.759 108.800 0.090 0.000 2.141 274 G HA2 -0.214 3.751 3.960 0.010 0.000 0.231 274 G HA3 -0.214 3.751 3.960 0.010 0.000 0.231 274 G C 0.023 175.004 174.900 0.135 0.000 0.984 274 G CA -0.201 44.958 45.100 0.098 0.000 0.660 274 G HN 0.116 nan 8.290 nan 0.000 0.525 275 V N 1.019 121.030 119.914 0.162 0.000 2.481 275 V HA 0.481 4.606 4.120 0.010 0.000 0.286 275 V C 0.577 176.778 176.094 0.179 0.000 1.042 275 V CA -0.901 61.533 62.300 0.223 0.000 0.928 275 V CB 1.745 33.744 31.823 0.293 0.000 0.986 275 V HN 0.354 nan 8.190 nan 0.000 0.462 276 N N 3.788 122.622 118.700 0.224 0.000 2.448 276 N HA 0.398 5.143 4.740 0.010 0.000 0.250 276 N C -0.430 175.224 175.510 0.241 0.000 1.136 276 N CA 0.039 53.232 53.050 0.238 0.000 0.953 276 N CB 0.797 39.459 38.487 0.293 0.000 1.251 276 N HN 0.860 nan 8.380 nan 0.000 0.502 277 A N 2.689 125.581 122.820 0.120 0.000 2.355 277 A HA 0.710 5.036 4.320 0.010 0.000 0.317 277 A C -0.496 177.115 177.584 0.045 0.000 1.094 277 A CA -0.625 51.411 52.037 -0.000 0.000 0.764 277 A CB 1.195 20.143 19.000 -0.087 0.000 1.230 277 A HN 0.494 nan 8.150 nan 0.000 0.448 278 V N -0.797 119.143 119.914 0.044 0.000 3.130 278 V HA 0.902 5.027 4.120 0.010 0.000 0.310 278 V C -1.149 175.034 176.094 0.147 0.000 1.158 278 V CA -0.932 61.417 62.300 0.080 0.000 1.029 278 V CB 1.791 33.661 31.823 0.079 0.000 1.057 278 V HN 1.143 nan 8.190 nan 0.000 0.436 279 F N 2.349 122.245 119.950 -0.090 0.000 2.467 279 F HA 0.830 5.362 4.527 0.009 0.000 0.336 279 F C -1.441 174.287 175.800 -0.119 0.000 1.123 279 F CA -2.087 55.889 58.000 -0.041 0.000 0.964 279 F CB 1.676 40.640 39.000 -0.060 0.000 1.136 279 F HN 0.681 nan 8.300 nan 0.000 0.447 280 W N 6.007 127.040 121.300 -0.446 0.000 2.329 280 W HA 0.339 5.005 4.660 0.010 0.000 0.312 280 W C -0.635 175.218 176.519 -1.111 0.000 1.054 280 W CA -0.494 56.477 57.345 -0.623 0.000 1.245 280 W CB 1.134 30.489 29.460 -0.174 0.000 1.255 280 W HN 0.384 nan 8.180 nan 0.000 0.436 281 D N 2.443 122.218 120.400 -1.042 0.000 2.217 281 D HA 0.350 4.996 4.640 0.010 0.000 0.243 281 D C -1.297 174.590 176.300 -0.689 0.000 1.054 281 D CA -0.680 52.845 54.000 -0.792 0.000 0.838 281 D CB 0.769 41.238 40.800 -0.552 0.000 1.162 281 D HN 0.101 nan 8.370 nan 0.000 0.472 282 F N 4.138 124.085 119.950 -0.005 0.000 2.449 282 F HA 0.343 4.876 4.527 0.010 0.000 0.344 282 F C -2.007 173.817 175.800 0.041 0.000 1.180 282 F CA -1.966 56.054 58.000 0.033 0.000 1.209 282 F CB 1.389 40.419 39.000 0.050 0.000 1.440 282 F HN 0.036 nan 8.300 nan 0.000 0.526 283 P HA 0.077 nan 4.420 nan 0.000 0.265 283 P C -0.143 177.218 177.300 0.102 0.000 1.193 283 P CA 0.454 63.615 63.100 0.101 0.000 0.765 283 P CB 0.317 32.054 31.700 0.061 0.000 0.823 284 N N -0.646 118.106 118.700 0.087 0.000 2.741 284 N HA -0.184 4.561 4.740 0.010 0.000 0.251 284 N C -0.644 174.897 175.510 0.052 0.000 1.112 284 N CA 0.039 53.124 53.050 0.058 0.000 0.750 284 N CB -1.612 36.902 38.487 0.044 0.000 1.119 284 N HN 0.349 nan 8.380 nan 0.000 0.561 285 L N 0.744 122.014 121.223 0.078 0.000 2.371 285 L HA 0.425 4.771 4.340 0.010 0.000 0.272 285 L C 1.611 178.486 176.870 0.009 0.000 1.124 285 L CA -0.363 54.511 54.840 0.058 0.000 0.816 285 L CB 0.605 42.719 42.059 0.091 0.000 1.129 285 L HN 0.170 nan 8.230 nan 0.000 0.448 286 G N -0.013 108.773 108.800 -0.023 0.000 2.621 286 G HA2 0.066 4.031 3.960 0.010 0.000 0.271 286 G HA3 0.066 4.031 3.960 0.010 0.000 0.271 286 G C 0.803 175.679 174.900 -0.040 0.000 1.236 286 G CA -0.306 44.732 45.100 -0.104 0.000 0.958 286 G HN 0.726 nan 8.290 nan 0.000 0.512 287 H N 0.392 119.510 119.070 0.079 0.000 2.352 287 H HA -0.117 4.444 4.556 0.009 0.000 0.299 287 H C 2.725 178.106 175.328 0.089 0.000 1.097 287 H CA 1.679 57.799 56.048 0.119 0.000 1.311 287 H CB -0.696 29.120 29.762 0.089 0.000 1.377 287 H HN 0.534 nan 8.280 nan 0.000 0.504 288 G N 1.485 110.391 108.800 0.177 0.000 2.414 288 G HA2 -0.101 3.865 3.960 0.010 0.000 0.215 288 G HA3 -0.101 3.865 3.960 0.010 0.000 0.215 288 G C -1.323 173.645 174.900 0.114 0.000 1.188 288 G CA -0.029 45.142 45.100 0.118 0.000 0.783 288 G HN 0.343 nan 8.290 nan 0.000 0.537 292 N N 1.799 120.654 118.700 0.260 0.000 2.058 292 N HA -0.063 4.683 4.740 0.010 0.000 0.191 292 N C 1.883 177.153 175.510 -0.400 0.000 1.037 292 N CA 2.032 55.107 53.050 0.041 0.000 0.848 292 N CB -0.754 37.732 38.487 -0.002 0.000 1.021 292 N HN 0.498 nan 8.380 nan 0.000 0.422 293 A N 0.694 123.278 122.820 -0.393 0.000 1.883 293 A HA -0.181 4.144 4.320 0.010 0.000 0.217 293 A C 2.437 179.545 177.584 -0.793 0.000 1.186 293 A CA 2.483 54.134 52.037 -0.644 0.000 0.624 293 A CB -0.934 17.538 19.000 -0.881 0.000 0.822 293 A HN 0.497 nan 8.150 nan 0.000 0.444 294 S N -0.261 115.072 115.700 -0.613 0.000 2.371 294 S HA -0.129 4.347 4.470 0.010 0.000 0.224 294 S C 1.856 176.214 174.600 -0.403 0.000 1.029 294 S CA 1.399 59.404 58.200 -0.324 0.000 0.978 294 S CB -0.866 62.419 63.200 0.142 0.000 0.833 294 S HN 0.911 nan 8.310 nan 0.000 0.466 295 F N 2.507 121.991 119.950 -0.776 0.000 2.206 295 F HA 0.285 4.818 4.527 0.009 0.000 0.298 295 F C 2.268 177.524 175.800 -0.905 0.000 1.090 295 F CA 0.587 57.663 58.000 -1.540 0.000 1.323 295 F CB -0.555 37.289 39.000 -1.926 0.000 1.028 295 F HN -0.003 nan 8.300 nan 0.000 0.492 296 R N 0.052 119.735 120.500 -1.362 0.000 2.092 296 R HA -0.140 4.206 4.340 0.010 0.000 0.231 296 R C 2.286 178.199 176.300 -0.646 0.000 1.119 296 R CA 1.443 56.916 56.100 -1.044 0.000 0.970 296 R CB -0.567 29.142 30.300 -0.985 0.000 0.864 296 R HN 0.351 nan 8.270 nan 0.000 0.440 297 Q N 0.773 120.223 119.800 -0.583 0.000 2.167 297 Q HA -0.047 4.298 4.340 0.010 0.000 0.202 297 Q C 1.840 177.480 176.000 -0.599 0.000 0.970 297 Q CA 1.734 57.239 55.803 -0.497 0.000 0.855 297 Q CB -0.103 28.395 28.738 -0.399 0.000 0.911 297 Q HN 0.326 nan 8.270 nan 0.000 0.438 298 A N 0.101 122.508 122.820 -0.687 0.000 1.902 298 A HA -0.129 4.197 4.320 0.010 0.000 0.217 298 A C 2.076 179.270 177.584 -0.649 0.000 1.181 298 A CA 1.358 52.845 52.037 -0.916 0.000 0.623 298 A CB -0.772 17.612 19.000 -1.025 0.000 0.818 298 A HN 0.449 nan 8.150 nan 0.000 0.443 299 L N -0.694 120.225 121.223 -0.507 0.000 2.042 299 L HA -0.202 4.144 4.340 0.010 0.000 0.210 299 L C 2.588 179.326 176.870 -0.219 0.000 1.076 299 L CA 1.203 55.858 54.840 -0.308 0.000 0.749 299 L CB -0.523 41.371 42.059 -0.276 0.000 0.893 299 L HN 0.378 nan 8.230 nan 0.000 0.432 300 L N -0.525 120.549 121.223 -0.248 0.000 2.046 300 L HA -0.255 4.090 4.340 0.010 0.000 0.208 300 L C 2.219 179.048 176.870 -0.068 0.000 1.077 300 L CA 1.408 56.161 54.840 -0.145 0.000 0.747 300 L CB -0.519 41.447 42.059 -0.154 0.000 0.896 300 L HN 0.292 nan 8.230 nan 0.000 0.432 301 D N 0.351 120.697 120.400 -0.090 0.000 2.097 301 D HA -0.223 4.423 4.640 0.010 0.000 0.195 301 D C 2.145 178.519 176.300 0.123 0.000 0.989 301 D CA 1.125 55.175 54.000 0.083 0.000 0.827 301 D CB 0.021 40.922 40.800 0.167 0.000 0.966 301 D HN 0.264 nan 8.370 nan 0.000 0.456 302 I N 0.037 120.651 120.570 0.072 0.000 2.676 302 I HA -0.172 4.004 4.170 0.010 0.000 0.259 302 I C 1.663 177.833 176.117 0.087 0.000 1.194 302 I CA 0.943 62.324 61.300 0.135 0.000 1.473 302 I CB -0.102 37.984 38.000 0.144 0.000 1.096 302 I HN 0.093 nan 8.210 nan 0.000 0.443 303 S N -0.023 115.704 115.700 0.044 0.000 2.555 303 S HA 0.072 4.548 4.470 0.010 0.000 0.230 303 S C 1.509 176.142 174.600 0.055 0.000 0.978 303 S CA 0.615 58.843 58.200 0.047 0.000 0.934 303 S CB 0.138 63.350 63.200 0.019 0.000 0.766 303 S HN 0.655 nan 8.310 nan 0.000 0.533 304 G N 0.439 109.280 108.800 0.068 0.000 2.148 304 G HA2 -0.227 3.739 3.960 0.010 0.000 0.203 304 G HA3 -0.227 3.739 3.960 0.010 0.000 0.203 304 G C -0.140 174.799 174.900 0.066 0.000 0.993 304 G CA 0.110 45.250 45.100 0.067 0.000 0.661 304 G HN 0.696 nan 8.290 nan 0.000 0.518 305 E N 0.000 120.242 120.200 0.070 0.000 2.725 305 E HA 0.000 4.356 4.350 0.010 0.000 0.291 305 E CA 0.000 56.443 56.400 0.072 0.000 0.976 305 E CB 0.000 29.741 29.700 0.068 0.000 0.812 305 E HN 0.000 nan 8.360 nan 0.000 0.440