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 2j5u_1_A DATA FIRST_RESID 74 DATA SEQUENCE TENQHLKERL EELAQLESEV ADLKKENKDL KESLDITDSI RDYDPLNASV DATA SEQUENCE ISRNPTNWND QVEIDKGSSD GVKPDMAVTT PSGLIGKVTT TGAKSATVEL DATA SEQUENCE LTSSDVKNRV SAKVQGKENA FGIINGYDSD TKLLELKQLP YDMKFKKGQK DATA SEQUENCE VVTSGLGGKF PAGIFIGTIE KVETDKMGLS QTAFIKPGAD MYDLNHVTVL DATA SEQUENCE KRSAEAGTTD D 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 74 T HA 0.000 nan 4.350 nan 0.000 0.228 74 T C 0.000 174.714 174.700 0.023 0.000 1.109 74 T CA 0.000 62.100 62.100 -0.001 0.000 1.349 74 T CB 0.000 68.900 68.868 0.054 0.000 0.612 75 E N 1.699 121.908 120.200 0.016 0.000 2.526 75 E HA 0.179 4.529 4.350 -0.000 0.000 0.198 75 E C 0.490 177.097 176.600 0.012 0.000 1.091 75 E CA 0.658 57.071 56.400 0.022 0.000 0.880 75 E CB -0.038 29.673 29.700 0.017 0.000 0.873 75 E HN 0.479 nan 8.360 nan 0.000 0.527 76 N N -1.266 117.429 118.700 -0.008 0.000 1.899 76 N HA 0.040 4.780 4.740 -0.000 0.000 0.223 76 N C 0.872 176.351 175.510 -0.051 0.000 1.411 76 N CA -0.043 52.997 53.050 -0.016 0.000 0.737 76 N CB 0.580 39.058 38.487 -0.015 0.000 1.100 76 N HN -0.058 nan 8.380 nan 0.000 0.527 77 Q N -0.613 119.122 119.800 -0.108 0.000 2.269 77 Q HA 0.110 4.450 4.340 -0.000 0.000 0.201 77 Q C 0.650 176.453 176.000 -0.328 0.000 0.946 77 Q CA 0.928 56.584 55.803 -0.245 0.000 0.877 77 Q CB 0.295 28.811 28.738 -0.369 0.000 0.963 77 Q HN 0.479 nan 8.270 nan 0.000 0.472 78 H N -0.689 118.382 119.070 0.002 0.000 2.695 78 H HA 0.036 4.592 4.556 -0.000 0.000 0.267 78 H C 1.850 177.179 175.328 0.001 0.000 0.973 78 H CA 0.392 56.441 56.048 0.002 0.000 1.223 78 H CB 0.411 30.174 29.762 0.002 0.000 1.442 78 H HN 0.135 nan 8.280 nan 0.000 0.478 79 L N 1.467 122.756 121.223 0.110 0.000 2.549 79 L HA 0.033 4.373 4.340 -0.000 0.000 0.229 79 L C 2.034 178.927 176.870 0.037 0.000 1.158 79 L CA 1.177 56.054 54.840 0.062 0.000 0.842 79 L CB -0.528 41.557 42.059 0.045 0.000 0.952 79 L HN 0.005 nan 8.230 nan 0.000 0.452 80 K N 0.902 121.320 120.400 0.029 0.000 2.116 80 K HA -0.145 4.175 4.320 -0.000 0.000 0.203 80 K C 1.758 178.370 176.600 0.020 0.000 1.052 80 K CA 1.637 57.932 56.287 0.014 0.000 0.952 80 K CB -0.523 31.976 32.500 -0.002 0.000 0.729 80 K HN 0.596 nan 8.250 nan 0.000 0.446 81 E N 0.976 121.198 120.200 0.036 0.000 2.478 81 E HA -0.015 4.334 4.350 -0.000 0.000 0.194 81 E C 1.346 177.967 176.600 0.034 0.000 1.045 81 E CA 0.101 56.523 56.400 0.038 0.000 0.868 81 E CB 0.343 30.078 29.700 0.059 0.000 0.885 81 E HN 0.357 nan 8.360 nan 0.000 0.505 82 R N -0.338 120.184 120.500 0.037 0.000 2.040 82 R HA 0.082 4.422 4.340 -0.000 0.000 0.209 82 R C 2.281 178.589 176.300 0.014 0.000 1.281 82 R CA 0.198 56.312 56.100 0.024 0.000 1.064 82 R CB -0.584 29.735 30.300 0.031 0.000 0.950 82 R HN 0.033 nan 8.270 nan 0.000 0.462 83 L N 2.437 123.670 121.223 0.016 0.000 2.351 83 L HA -0.162 4.178 4.340 -0.000 0.000 0.220 83 L C 1.895 178.769 176.870 0.006 0.000 1.127 83 L CA 1.758 56.604 54.840 0.009 0.000 0.786 83 L CB -0.415 41.651 42.059 0.011 0.000 0.914 83 L HN 0.276 nan 8.230 nan 0.000 0.443 84 E N -0.752 119.453 120.200 0.008 0.000 2.057 84 E HA -0.205 4.145 4.350 -0.000 0.000 0.190 84 E C 1.926 178.528 176.600 0.003 0.000 0.969 84 E CA 0.652 57.055 56.400 0.005 0.000 0.812 84 E CB -0.157 29.547 29.700 0.006 0.000 0.777 84 E HN 0.645 nan 8.360 nan 0.000 0.455 85 E N 0.575 120.777 120.200 0.004 0.000 2.478 85 E HA -0.128 4.222 4.350 -0.000 0.000 0.198 85 E C 1.935 178.532 176.600 -0.005 0.000 1.046 85 E CA 0.048 56.448 56.400 0.000 0.000 0.870 85 E CB 0.136 29.837 29.700 0.002 0.000 0.818 85 E HN 0.279 nan 8.360 nan 0.000 0.527 86 L N 0.426 121.646 121.223 -0.005 0.000 2.102 86 L HA 0.058 4.398 4.340 -0.000 0.000 0.202 86 L C 2.236 179.100 176.870 -0.009 0.000 1.076 86 L CA 1.789 56.623 54.840 -0.010 0.000 0.761 86 L CB -1.145 40.909 42.059 -0.008 0.000 0.921 86 L HN 0.167 nan 8.230 nan 0.000 0.444 87 A N -0.125 122.692 122.820 -0.006 0.000 2.070 87 A HA -0.270 4.050 4.320 -0.000 0.000 0.220 87 A C 2.062 179.642 177.584 -0.006 0.000 1.159 87 A CA 1.618 53.651 52.037 -0.005 0.000 0.656 87 A CB -0.481 18.518 19.000 -0.003 0.000 0.800 87 A HN 0.676 nan 8.150 nan 0.000 0.453 88 Q N 0.475 120.271 119.800 -0.006 0.000 2.002 88 Q HA -0.142 4.198 4.340 -0.000 0.000 0.204 88 Q C 1.749 177.744 176.000 -0.008 0.000 0.988 88 Q CA 2.220 58.019 55.803 -0.006 0.000 0.843 88 Q CB -0.607 28.128 28.738 -0.006 0.000 0.908 88 Q HN 0.595 nan 8.270 nan 0.000 0.420 89 L N 0.130 121.345 121.223 -0.012 0.000 2.141 89 L HA -0.117 4.223 4.340 -0.000 0.000 0.209 89 L C 2.463 179.326 176.870 -0.012 0.000 1.094 89 L CA 1.403 56.235 54.840 -0.015 0.000 0.763 89 L CB -0.559 41.486 42.059 -0.023 0.000 0.908 89 L HN 0.377 nan 8.230 nan 0.000 0.437 90 E N 0.188 120.382 120.200 -0.011 0.000 2.085 90 E HA -0.219 4.130 4.350 -0.000 0.000 0.194 90 E C 2.327 178.923 176.600 -0.007 0.000 0.994 90 E CA 1.771 58.165 56.400 -0.009 0.000 0.801 90 E CB -0.091 29.605 29.700 -0.008 0.000 0.743 90 E HN 0.547 nan 8.360 nan 0.000 0.453 91 S N 0.541 116.237 115.700 -0.006 0.000 2.414 91 S HA -0.145 4.325 4.470 -0.000 0.000 0.227 91 S C 2.004 176.601 174.600 -0.005 0.000 1.022 91 S CA 0.944 59.141 58.200 -0.005 0.000 0.958 91 S CB -0.000 63.197 63.200 -0.005 0.000 0.797 91 S HN 0.246 nan 8.310 nan 0.000 0.493 92 E N 1.014 121.211 120.200 -0.005 0.000 2.051 92 E HA -0.128 4.222 4.350 -0.000 0.000 0.192 92 E C 1.877 178.475 176.600 -0.004 0.000 0.991 92 E CA 1.505 57.903 56.400 -0.005 0.000 0.799 92 E CB -0.250 29.446 29.700 -0.006 0.000 0.748 92 E HN 0.430 nan 8.360 nan 0.000 0.449 93 V N 1.474 121.386 119.914 -0.005 0.000 2.214 93 V HA -0.328 3.792 4.120 -0.000 0.000 0.245 93 V C 2.530 178.622 176.094 -0.003 0.000 1.047 93 V CA 2.055 64.353 62.300 -0.003 0.000 0.998 93 V CB -1.115 30.706 31.823 -0.003 0.000 0.633 93 V HN 0.519 nan 8.190 nan 0.000 0.446 94 A N -0.050 122.766 122.820 -0.005 0.000 1.985 94 A HA -0.383 3.937 4.320 -0.000 0.000 0.223 94 A C 1.877 179.458 177.584 -0.006 0.000 1.189 94 A CA 2.703 54.736 52.037 -0.007 0.000 0.658 94 A CB -0.884 18.111 19.000 -0.007 0.000 0.820 94 A HN 0.648 nan 8.150 nan 0.000 0.464 95 D N -0.368 120.029 120.400 -0.005 0.000 2.091 95 D HA -0.058 4.582 4.640 -0.000 0.000 0.199 95 D C 1.995 178.293 176.300 -0.003 0.000 0.980 95 D CA 1.120 55.118 54.000 -0.004 0.000 0.831 95 D CB -0.437 40.361 40.800 -0.003 0.000 0.987 95 D HN 0.465 nan 8.370 nan 0.000 0.460 96 L N 0.474 121.696 121.223 -0.001 0.000 2.012 96 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 96 L C 2.417 179.287 176.870 -0.000 0.000 1.073 96 L CA 1.269 56.109 54.840 0.001 0.000 0.748 96 L CB -0.382 41.678 42.059 0.003 0.000 0.891 96 L HN 0.003 nan 8.230 nan 0.000 0.431 97 K N 0.389 120.787 120.400 -0.002 0.000 2.113 97 K HA -0.258 4.062 4.320 -0.000 0.000 0.208 97 K C 2.215 178.809 176.600 -0.009 0.000 1.047 97 K CA 1.617 57.901 56.287 -0.006 0.000 0.928 97 K CB -0.015 32.479 32.500 -0.010 0.000 0.716 97 K HN 0.112 nan 8.250 nan 0.000 0.446 98 K N 0.574 120.969 120.400 -0.008 0.000 2.031 98 K HA -0.173 4.147 4.320 -0.000 0.000 0.205 98 K C 2.066 178.662 176.600 -0.006 0.000 1.049 98 K CA 1.508 57.789 56.287 -0.009 0.000 0.939 98 K CB -0.073 32.422 32.500 -0.008 0.000 0.717 98 K HN 0.215 nan 8.250 nan 0.000 0.438 99 E N 0.851 121.048 120.200 -0.004 0.000 2.070 99 E HA -0.277 4.073 4.350 -0.000 0.000 0.197 99 E C 1.943 178.543 176.600 -0.001 0.000 1.004 99 E CA 1.287 57.686 56.400 -0.002 0.000 0.805 99 E CB -0.181 29.519 29.700 0.000 0.000 0.744 99 E HN 0.302 nan 8.360 nan 0.000 0.451 100 N N 0.897 119.597 118.700 0.000 0.000 2.104 100 N HA -0.211 4.529 4.740 -0.000 0.000 0.190 100 N C 1.853 177.363 175.510 -0.001 0.000 1.024 100 N CA 1.119 54.170 53.050 0.002 0.000 0.853 100 N CB -0.161 38.329 38.487 0.004 0.000 1.008 100 N HN 0.070 nan 8.380 nan 0.000 0.424 101 K N 1.083 121.480 120.400 -0.006 0.000 2.057 101 K HA -0.114 4.206 4.320 -0.000 0.000 0.207 101 K C 1.162 177.758 176.600 -0.006 0.000 1.049 101 K CA 1.179 57.460 56.287 -0.009 0.000 0.931 101 K CB -0.273 32.218 32.500 -0.014 0.000 0.714 101 K HN 0.240 nan 8.250 nan 0.000 0.440 102 D N 1.005 121.402 120.400 -0.005 0.000 2.097 102 D HA -0.148 4.492 4.640 -0.000 0.000 0.195 102 D C 2.181 178.480 176.300 -0.001 0.000 0.989 102 D CA 0.858 54.856 54.000 -0.003 0.000 0.827 102 D CB -0.273 40.526 40.800 -0.003 0.000 0.966 102 D HN 0.166 nan 8.370 nan 0.000 0.456 103 L N 0.711 121.934 121.223 0.000 0.000 1.990 103 L HA -0.215 4.125 4.340 -0.000 0.000 0.213 103 L C 2.413 179.285 176.870 0.003 0.000 1.072 103 L CA 1.420 56.261 54.840 0.002 0.000 0.755 103 L CB -0.367 41.694 42.059 0.004 0.000 0.889 103 L HN -0.028 nan 8.230 nan 0.000 0.432 104 K N -0.337 120.064 120.400 0.002 0.000 2.280 104 K HA -0.171 4.149 4.320 -0.000 0.000 0.202 104 K C 1.935 178.535 176.600 0.001 0.000 1.047 104 K CA 1.133 57.422 56.287 0.002 0.000 0.942 104 K CB -0.018 32.483 32.500 0.002 0.000 0.739 104 K HN 0.420 nan 8.250 nan 0.000 0.457 105 E N -0.160 120.040 120.200 -0.001 0.000 2.170 105 E HA -0.050 4.300 4.350 -0.000 0.000 0.191 105 E C 1.906 178.506 176.600 -0.001 0.000 0.981 105 E CA 0.641 57.040 56.400 -0.002 0.000 0.830 105 E CB 0.217 29.915 29.700 -0.003 0.000 0.775 105 E HN 0.144 nan 8.360 nan 0.000 0.470 106 S N 1.004 116.704 115.700 0.000 0.000 2.368 106 S HA -0.062 4.408 4.470 -0.000 0.000 0.225 106 S C 1.123 175.724 174.600 0.001 0.000 1.030 106 S CA 0.728 58.929 58.200 0.001 0.000 0.999 106 S CB -0.046 63.155 63.200 0.001 0.000 0.844 106 S HN 0.076 nan 8.310 nan 0.000 0.459 107 L N 1.058 122.282 121.223 0.002 0.000 2.431 107 L HA 0.388 4.728 4.340 -0.000 0.000 0.260 107 L C -0.056 176.815 176.870 0.002 0.000 1.098 107 L CA -0.550 54.292 54.840 0.003 0.000 0.800 107 L CB 0.353 42.415 42.059 0.004 0.000 1.210 107 L HN -0.114 nan 8.230 nan 0.000 0.465 108 D N 1.233 121.634 120.400 0.002 0.000 2.741 108 D HA 0.329 4.969 4.640 -0.000 0.000 0.233 108 D C -0.580 175.722 176.300 0.003 0.000 1.160 108 D CA 0.158 54.159 54.000 0.002 0.000 1.003 108 D CB -0.210 40.591 40.800 0.002 0.000 1.064 108 D HN 0.194 nan 8.370 nan 0.000 0.503 109 I N 1.728 122.300 120.570 0.003 0.000 2.328 109 I HA 0.220 4.390 4.170 -0.000 0.000 0.287 109 I C 0.435 176.554 176.117 0.004 0.000 1.012 109 I CA -0.498 60.805 61.300 0.005 0.000 1.195 109 I CB 1.239 39.243 38.000 0.007 0.000 1.350 109 I HN 0.071 nan 8.210 nan 0.000 0.464 110 T N 0.459 115.016 114.554 0.005 0.000 2.912 110 T HA 0.328 4.678 4.350 -0.000 0.000 0.288 110 T C -0.156 174.548 174.700 0.008 0.000 1.030 110 T CA -0.771 61.331 62.100 0.004 0.000 1.020 110 T CB 1.686 70.556 68.868 0.003 0.000 1.056 110 T HN 0.575 nan 8.240 nan 0.000 0.480 111 D N 1.408 121.812 120.400 0.007 0.000 2.802 111 D HA -0.162 4.478 4.640 -0.000 0.000 0.229 111 D C 0.615 176.928 176.300 0.022 0.000 1.203 111 D CA 1.178 55.186 54.000 0.014 0.000 0.712 111 D CB -1.260 39.550 40.800 0.017 0.000 0.973 111 D HN 0.915 nan 8.370 nan 0.000 0.407 112 S N -0.578 115.134 115.700 0.021 0.000 2.606 112 S HA 0.137 4.607 4.470 -0.000 0.000 0.257 112 S C 1.579 176.207 174.600 0.047 0.000 1.327 112 S CA -0.868 57.349 58.200 0.029 0.000 0.984 112 S CB 1.320 64.535 63.200 0.026 0.000 0.941 112 S HN 0.202 nan 8.310 nan 0.000 0.576 113 I N 1.271 121.874 120.570 0.055 0.000 2.700 113 I HA -0.098 4.072 4.170 -0.000 0.000 0.261 113 I C 2.131 178.309 176.117 0.101 0.000 1.219 113 I CA 1.256 62.601 61.300 0.075 0.000 1.463 113 I CB -0.935 37.109 38.000 0.074 0.000 1.092 113 I HN 0.717 nan 8.210 nan 0.000 0.452 114 R N -0.219 120.338 120.500 0.095 0.000 2.312 114 R HA 0.125 4.465 4.340 -0.000 0.000 0.205 114 R C 0.097 176.481 176.300 0.141 0.000 0.904 114 R CA -0.272 55.906 56.100 0.129 0.000 1.052 114 R CB 0.109 30.470 30.300 0.102 0.000 1.014 114 R HN 0.228 nan 8.270 nan 0.000 0.503 115 D N 1.390 121.834 120.400 0.073 0.000 2.362 115 D HA 0.157 4.797 4.640 -0.000 0.000 0.242 115 D C -0.178 176.177 176.300 0.092 0.000 1.132 115 D CA 0.456 54.447 54.000 -0.015 0.000 0.907 115 D CB 0.771 41.553 40.800 -0.029 0.000 1.195 115 D HN 0.092 nan 8.370 nan 0.000 0.429 116 Y N -2.395 117.915 120.300 0.016 0.000 2.687 116 Y HA 0.338 4.887 4.550 -0.000 0.000 0.338 116 Y C -1.898 174.005 175.900 0.006 0.000 1.189 116 Y CA -1.260 56.847 58.100 0.013 0.000 1.097 116 Y CB 1.004 39.470 38.460 0.011 0.000 1.342 116 Y HN -0.049 nan 8.280 nan 0.000 0.461 117 D N 4.149 124.698 120.400 0.249 0.000 2.349 117 D HA 0.406 5.046 4.640 -0.000 0.000 0.232 117 D C -2.735 173.703 176.300 0.229 0.000 1.071 117 D CA -1.459 52.637 54.000 0.159 0.000 0.832 117 D CB 2.053 42.903 40.800 0.082 0.000 1.086 117 D HN 0.364 nan 8.370 nan 0.000 0.504 118 P HA 0.411 nan 4.420 nan 0.000 0.282 118 P C -0.845 176.498 177.300 0.071 0.000 1.259 118 P CA -0.760 62.434 63.100 0.158 0.000 0.826 118 P CB 1.916 33.742 31.700 0.209 0.000 1.064 119 L N 2.010 123.253 121.223 0.033 0.000 2.470 119 L HA 0.399 4.739 4.340 -0.000 0.000 0.268 119 L C -0.356 176.518 176.870 0.006 0.000 0.964 119 L CA -0.709 54.142 54.840 0.018 0.000 0.839 119 L CB 1.812 43.878 42.059 0.012 0.000 1.276 119 L HN 0.385 nan 8.230 nan 0.000 0.403 120 N N 2.652 121.356 118.700 0.007 0.000 2.530 120 N HA 0.718 5.458 4.740 -0.000 0.000 0.277 120 N C -0.696 174.823 175.510 0.015 0.000 1.168 120 N CA -0.169 52.884 53.050 0.006 0.000 0.979 120 N CB 1.642 40.126 38.487 -0.006 0.000 1.141 120 N HN 0.634 nan 8.380 nan 0.000 0.459 121 A N 0.867 123.705 122.820 0.030 0.000 2.610 121 A HA 0.675 4.995 4.320 -0.000 0.000 0.291 121 A C -1.252 176.371 177.584 0.065 0.000 1.086 121 A CA -0.669 51.388 52.037 0.034 0.000 0.677 121 A CB 1.476 20.478 19.000 0.003 0.000 1.278 121 A HN 0.477 nan 8.150 nan 0.000 0.414 122 S N -0.438 115.285 115.700 0.039 0.000 2.536 122 S HA 0.583 5.053 4.470 -0.000 0.000 0.298 122 S C -0.466 174.102 174.600 -0.054 0.000 1.083 122 S CA -0.559 57.641 58.200 0.001 0.000 0.995 122 S CB 1.716 64.920 63.200 0.008 0.000 1.058 122 S HN 0.820 nan 8.310 nan 0.000 0.488 123 V N 3.792 123.646 119.914 -0.100 0.000 2.479 123 V HA 0.118 4.238 4.120 -0.000 0.000 0.281 123 V C 1.118 177.152 176.094 -0.099 0.000 1.031 123 V CA 0.218 62.448 62.300 -0.116 0.000 1.038 123 V CB 0.019 31.746 31.823 -0.160 0.000 0.981 123 V HN 0.888 nan 8.190 nan 0.000 0.478 124 I N 1.553 122.074 120.570 -0.081 0.000 4.018 124 I HA 0.480 4.650 4.170 -0.000 0.000 0.337 124 I C 0.558 176.640 176.117 -0.058 0.000 1.327 124 I CA 0.222 61.487 61.300 -0.059 0.000 1.100 124 I CB 0.745 38.721 38.000 -0.040 0.000 1.025 124 I HN 0.545 nan 8.210 nan 0.000 0.396 125 S N 1.155 116.805 115.700 -0.083 0.000 2.560 125 S HA 0.558 5.028 4.470 -0.000 0.000 0.283 125 S C -1.281 173.239 174.600 -0.132 0.000 1.141 125 S CA -0.692 57.463 58.200 -0.075 0.000 0.902 125 S CB 1.685 64.857 63.200 -0.048 0.000 1.104 125 S HN 0.481 nan 8.310 nan 0.000 0.454 126 R N 2.984 123.408 120.500 -0.127 0.000 2.515 126 R HA 0.384 4.724 4.340 -0.000 0.000 0.278 126 R C -1.831 174.469 176.300 0.001 0.000 1.107 126 R CA -0.591 55.359 56.100 -0.251 0.000 0.945 126 R CB 1.111 30.988 30.300 -0.706 0.000 1.219 126 R HN 0.641 nan 8.270 nan 0.000 0.434 127 N N 5.144 123.871 118.700 0.045 0.000 2.426 127 N HA 0.231 4.971 4.740 -0.000 0.000 0.275 127 N C -1.847 173.878 175.510 0.358 0.000 1.019 127 N CA -2.070 51.084 53.050 0.174 0.000 0.941 127 N CB 1.730 40.268 38.487 0.085 0.000 1.123 127 N HN 0.386 nan 8.380 nan 0.000 0.486 128 P HA -0.092 nan 4.420 nan 0.000 0.219 128 P C 0.950 178.373 177.300 0.205 0.000 1.146 128 P CA 1.273 64.552 63.100 0.298 0.000 0.808 128 P CB 0.192 31.911 31.700 0.031 0.000 0.779 129 T N 0.761 115.401 114.554 0.144 0.000 2.759 129 T HA -0.121 4.229 4.350 -0.000 0.000 0.269 129 T C 1.092 175.863 174.700 0.119 0.000 1.042 129 T CA 1.765 63.926 62.100 0.102 0.000 1.140 129 T CB -0.665 68.245 68.868 0.070 0.000 0.864 129 T HN 0.324 nan 8.240 nan 0.000 0.455 130 N N -0.393 118.390 118.700 0.138 0.000 2.571 130 N HA 0.016 4.756 4.740 -0.000 0.000 0.298 130 N C 0.626 176.215 175.510 0.132 0.000 1.671 130 N CA -0.586 52.532 53.050 0.114 0.000 0.900 130 N CB -0.823 37.698 38.487 0.056 0.000 1.365 130 N HN 0.401 nan 8.380 nan 0.000 0.493 131 W N 2.024 123.321 121.300 -0.005 0.000 2.304 131 W HA -0.149 4.511 4.660 -0.000 0.000 0.315 131 W C 0.021 176.526 176.519 -0.024 0.000 1.233 131 W CA 1.328 58.658 57.345 -0.024 0.000 1.261 131 W CB -0.003 29.448 29.460 -0.015 0.000 1.150 131 W HN 0.205 nan 8.180 nan 0.000 0.494 132 N N 0.310 119.113 118.700 0.172 0.000 2.398 132 N HA -0.065 4.675 4.740 -0.000 0.000 0.188 132 N C 0.626 176.122 175.510 -0.023 0.000 1.122 132 N CA 0.898 53.985 53.050 0.062 0.000 0.866 132 N CB -0.273 38.309 38.487 0.159 0.000 0.970 132 N HN 0.215 nan 8.380 nan 0.000 0.462 133 D N -0.139 120.247 120.400 -0.023 0.000 2.323 133 D HA 0.033 4.673 4.640 -0.000 0.000 0.218 133 D C 0.662 176.917 176.300 -0.075 0.000 0.973 133 D CA 0.678 54.658 54.000 -0.033 0.000 0.890 133 D CB 0.982 41.782 40.800 0.000 0.000 1.011 133 D HN 0.250 nan 8.370 nan 0.000 0.499 134 Q N -0.107 119.625 119.800 -0.114 0.000 2.534 134 Q HA 0.534 4.874 4.340 -0.000 0.000 0.290 134 Q C -2.094 173.785 176.000 -0.202 0.000 0.991 134 Q CA -0.589 55.136 55.803 -0.129 0.000 0.783 134 Q CB 2.464 31.155 28.738 -0.080 0.000 1.470 134 Q HN -0.144 nan 8.270 nan 0.000 0.406 135 V N 1.121 120.928 119.914 -0.179 0.000 3.147 135 V HA 0.456 4.576 4.120 -0.000 0.000 0.306 135 V C -1.593 174.417 176.094 -0.140 0.000 1.209 135 V CA -0.661 61.513 62.300 -0.211 0.000 1.023 135 V CB 2.460 34.134 31.823 -0.249 0.000 1.059 135 V HN 0.879 nan 8.190 nan 0.000 0.435 136 E N 2.337 122.458 120.200 -0.131 0.000 2.187 136 E HA 0.715 5.065 4.350 -0.000 0.000 0.268 136 E C -0.998 175.553 176.600 -0.082 0.000 0.896 136 E CA -0.548 55.798 56.400 -0.089 0.000 0.766 136 E CB 1.750 31.407 29.700 -0.072 0.000 1.142 136 E HN 0.657 nan 8.360 nan 0.000 0.408 137 I N 0.366 120.899 120.570 -0.062 0.000 2.750 137 I HA 0.508 4.678 4.170 -0.000 0.000 0.308 137 I C 0.207 176.304 176.117 -0.034 0.000 1.016 137 I CA -0.941 60.329 61.300 -0.051 0.000 1.098 137 I CB 1.770 39.742 38.000 -0.047 0.000 1.279 137 I HN 0.422 nan 8.210 nan 0.000 0.454 138 D N 1.615 122.001 120.400 -0.024 0.000 2.323 138 D HA 0.091 4.731 4.640 -0.000 0.000 0.239 138 D C -0.139 176.156 176.300 -0.008 0.000 1.129 138 D CA 0.227 54.219 54.000 -0.014 0.000 0.865 138 D CB -0.025 40.772 40.800 -0.007 0.000 0.913 138 D HN 0.302 nan 8.370 nan 0.000 0.517 139 K N -0.152 120.242 120.400 -0.011 0.000 2.375 139 K HA 0.732 5.052 4.320 -0.000 0.000 0.249 139 K C 0.187 176.781 176.600 -0.009 0.000 0.942 139 K CA -0.780 55.503 56.287 -0.007 0.000 0.806 139 K CB 2.549 35.046 32.500 -0.005 0.000 1.227 139 K HN 0.168 nan 8.250 nan 0.000 0.430 140 G N -0.553 108.244 108.800 -0.005 0.000 2.947 140 G HA2 0.144 4.104 3.960 -0.000 0.000 0.293 140 G HA3 0.144 4.104 3.960 -0.000 0.000 0.293 140 G C 0.644 175.544 174.900 -0.001 0.000 1.243 140 G CA 0.064 45.161 45.100 -0.005 0.000 0.802 140 G HN 0.409 nan 8.290 nan 0.000 0.560 141 S N -0.235 115.464 115.700 -0.001 0.000 2.378 141 S HA -0.239 4.231 4.470 -0.000 0.000 0.229 141 S C 2.524 177.125 174.600 0.003 0.000 1.052 141 S CA 3.233 61.434 58.200 0.001 0.000 1.084 141 S CB -0.746 62.454 63.200 0.001 0.000 0.950 141 S HN 1.280 nan 8.310 nan 0.000 0.440 142 S N 0.131 115.832 115.700 0.002 0.000 2.547 142 S HA 0.018 4.488 4.470 -0.000 0.000 0.235 142 S C 0.915 175.517 174.600 0.003 0.000 0.980 142 S CA 0.874 59.075 58.200 0.002 0.000 0.941 142 S CB -0.265 62.936 63.200 0.002 0.000 0.763 142 S HN 0.592 nan 8.310 nan 0.000 0.532 143 D N 0.649 121.051 120.400 0.003 0.000 2.369 143 D HA 0.269 4.909 4.640 -0.000 0.000 0.211 143 D C 1.397 177.701 176.300 0.007 0.000 1.077 143 D CA 0.697 54.700 54.000 0.004 0.000 0.842 143 D CB 0.576 41.378 40.800 0.003 0.000 0.947 143 D HN 0.586 nan 8.370 nan 0.000 0.509 144 G N 0.832 109.636 108.800 0.007 0.000 2.176 144 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.232 144 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.232 144 G C 0.485 175.391 174.900 0.011 0.000 0.986 144 G CA 0.030 45.136 45.100 0.010 0.000 0.643 144 G HN 0.249 nan 8.290 nan 0.000 0.522 145 V N 1.451 121.369 119.914 0.007 0.000 2.655 145 V HA 0.456 4.576 4.120 -0.000 0.000 0.300 145 V C 0.619 176.718 176.094 0.008 0.000 1.044 145 V CA 0.546 62.849 62.300 0.005 0.000 1.095 145 V CB 1.242 33.064 31.823 -0.001 0.000 0.952 145 V HN 0.382 nan 8.190 nan 0.000 0.485 146 K N 4.702 125.110 120.400 0.013 0.000 2.469 146 K HA 0.479 4.799 4.320 -0.000 0.000 0.254 146 K C -2.875 173.738 176.600 0.022 0.000 0.939 146 K CA -2.001 54.296 56.287 0.016 0.000 0.812 146 K CB 2.262 34.774 32.500 0.021 0.000 1.301 146 K HN 0.292 nan 8.250 nan 0.000 0.433 147 P HA -0.037 nan 4.420 nan 0.000 0.265 147 P C -0.688 176.636 177.300 0.040 0.000 1.187 147 P CA 0.763 63.876 63.100 0.022 0.000 0.766 147 P CB 0.316 32.023 31.700 0.012 0.000 0.820 148 D N -0.739 119.698 120.400 0.063 0.000 2.839 148 D HA -0.143 4.497 4.640 -0.000 0.000 0.194 148 D C 0.068 176.502 176.300 0.223 0.000 0.988 148 D CA 0.933 54.996 54.000 0.105 0.000 1.009 148 D CB -1.574 39.248 40.800 0.036 0.000 1.067 148 D HN 0.388 nan 8.370 nan 0.000 0.444 149 M N 0.650 120.339 119.600 0.150 0.000 2.233 149 M HA 0.387 4.867 4.480 -0.000 0.000 0.350 149 M C 0.837 177.168 176.300 0.053 0.000 1.176 149 M CA 0.142 55.514 55.300 0.119 0.000 1.150 149 M CB 1.087 33.707 32.600 0.034 0.000 1.530 149 M HN 0.112 nan 8.290 nan 0.000 0.459 150 A N 3.159 125.863 122.820 -0.193 0.000 2.371 150 A HA 0.563 4.883 4.320 -0.000 0.000 0.257 150 A C -0.595 176.764 177.584 -0.375 0.000 1.089 150 A CA -0.546 51.083 52.037 -0.680 0.000 0.794 150 A CB 0.369 18.641 19.000 -1.214 0.000 1.029 150 A HN 0.634 nan 8.150 nan 0.000 0.488 151 V N 2.210 121.925 119.914 -0.332 0.000 2.540 151 V HA 0.689 4.809 4.120 -0.000 0.000 0.302 151 V C 0.360 176.326 176.094 -0.213 0.000 1.035 151 V CA 0.128 62.301 62.300 -0.212 0.000 0.873 151 V CB 1.557 33.296 31.823 -0.140 0.000 0.992 151 V HN 1.252 nan 8.190 nan 0.000 0.428 152 T N 0.398 114.848 114.554 -0.174 0.000 2.804 152 T HA 0.889 5.239 4.350 -0.000 0.000 0.290 152 T C -0.292 174.363 174.700 -0.076 0.000 1.099 152 T CA -0.303 61.715 62.100 -0.136 0.000 1.011 152 T CB 2.283 71.056 68.868 -0.158 0.000 1.291 152 T HN 0.845 nan 8.240 nan 0.000 0.523 153 T N -2.808 111.720 114.554 -0.043 0.000 2.865 153 T HA 0.621 4.971 4.350 -0.000 0.000 0.294 153 T C -2.284 172.423 174.700 0.011 0.000 1.119 153 T CA -1.715 60.381 62.100 -0.007 0.000 1.007 153 T CB 1.112 69.984 68.868 0.006 0.000 1.225 153 T HN 0.307 nan 8.240 nan 0.000 0.515 154 P HA -0.090 nan 4.420 nan 0.000 0.216 154 P C 1.339 178.667 177.300 0.046 0.000 1.153 154 P CA 1.364 64.482 63.100 0.029 0.000 0.858 154 P CB -0.091 31.624 31.700 0.026 0.000 0.789 155 S N -1.950 113.787 115.700 0.062 0.000 2.671 155 S HA 0.465 4.935 4.470 -0.000 0.000 0.220 155 S C 0.917 175.639 174.600 0.203 0.000 0.951 155 S CA 0.150 58.413 58.200 0.104 0.000 0.932 155 S CB -0.363 62.892 63.200 0.091 0.000 0.777 155 S HN 0.367 nan 8.310 nan 0.000 0.508 156 G N 0.538 109.427 108.800 0.148 0.000 2.368 156 G HA2 0.291 4.251 3.960 -0.000 0.000 0.302 156 G HA3 0.291 4.251 3.960 -0.000 0.000 0.302 156 G C -1.679 173.218 174.900 -0.005 0.000 1.329 156 G CA -1.003 44.178 45.100 0.134 0.000 0.935 156 G HN 0.329 nan 8.290 nan 0.000 0.590 157 L N 0.905 122.086 121.223 -0.070 0.000 2.367 157 L HA 0.701 5.041 4.340 -0.000 0.000 0.275 157 L C 1.442 178.240 176.870 -0.119 0.000 1.129 157 L CA 0.407 55.167 54.840 -0.133 0.000 0.839 157 L CB 0.744 42.707 42.059 -0.160 0.000 1.133 157 L HN 0.807 nan 8.230 nan 0.000 0.453 158 I N 1.201 121.692 120.570 -0.132 0.000 4.288 158 I HA 0.710 4.880 4.170 -0.000 0.000 0.331 158 I C 0.613 176.659 176.117 -0.118 0.000 1.322 158 I CA 0.368 61.598 61.300 -0.116 0.000 1.149 158 I CB 0.335 38.273 38.000 -0.104 0.000 1.112 158 I HN 0.679 nan 8.210 nan 0.000 0.403 159 G N 2.036 110.759 108.800 -0.127 0.000 2.336 159 G HA2 0.311 4.271 3.960 -0.000 0.000 0.286 159 G HA3 0.311 4.271 3.960 -0.000 0.000 0.286 159 G C -1.915 172.946 174.900 -0.066 0.000 1.269 159 G CA -0.377 44.677 45.100 -0.076 0.000 0.873 159 G HN 0.448 nan 8.290 nan 0.000 0.494 160 K N -1.091 119.322 120.400 0.021 0.000 2.508 160 K HA 0.749 5.069 4.320 -0.000 0.000 0.260 160 K C -0.905 175.721 176.600 0.043 0.000 0.949 160 K CA -0.947 55.394 56.287 0.089 0.000 0.834 160 K CB 2.386 35.086 32.500 0.334 0.000 1.365 160 K HN 0.489 nan 8.250 nan 0.000 0.437 161 V N 2.692 122.630 119.914 0.040 0.000 2.572 161 V HA 0.018 4.138 4.120 -0.000 0.000 0.291 161 V C 1.115 177.222 176.094 0.023 0.000 1.039 161 V CA 0.596 62.906 62.300 0.015 0.000 1.055 161 V CB 0.713 32.543 31.823 0.012 0.000 0.969 161 V HN 1.129 nan 8.190 nan 0.000 0.482 162 T N 0.362 114.919 114.554 0.005 0.000 3.111 162 T HA 0.146 4.496 4.350 -0.000 0.000 0.236 162 T C 0.693 175.393 174.700 -0.001 0.000 0.984 162 T CA 0.611 62.713 62.100 0.003 0.000 1.195 162 T CB 0.367 69.232 68.868 -0.004 0.000 0.929 162 T HN 0.732 nan 8.240 nan 0.000 0.431 163 T N 0.996 115.546 114.554 -0.007 0.000 2.876 163 T HA 0.671 5.021 4.350 -0.000 0.000 0.289 163 T C -1.019 173.677 174.700 -0.008 0.000 1.014 163 T CA -0.633 61.463 62.100 -0.006 0.000 0.986 163 T CB 2.007 70.870 68.868 -0.008 0.000 1.021 163 T HN 0.219 nan 8.240 nan 0.000 0.458 164 T N 1.934 116.485 114.554 -0.005 0.000 2.863 164 T HA 0.775 5.124 4.350 -0.000 0.000 0.285 164 T C 0.472 175.169 174.700 -0.005 0.000 1.009 164 T CA -0.701 61.396 62.100 -0.006 0.000 0.989 164 T CB 1.698 70.565 68.868 -0.002 0.000 1.004 164 T HN 1.047 nan 8.240 nan 0.000 0.455 165 G N 0.032 108.828 108.800 -0.007 0.000 2.938 165 G HA2 0.625 4.585 3.960 -0.000 0.000 0.258 165 G HA3 0.625 4.585 3.960 -0.000 0.000 0.258 165 G C 0.986 175.883 174.900 -0.004 0.000 1.356 165 G CA -0.220 44.877 45.100 -0.006 0.000 1.052 165 G HN 0.770 nan 8.290 nan 0.000 0.550 166 A N -0.711 122.106 122.820 -0.004 0.000 1.873 166 A HA 0.120 4.440 4.320 -0.000 0.000 0.215 166 A C 1.825 179.407 177.584 -0.003 0.000 1.186 166 A CA 1.463 53.499 52.037 -0.002 0.000 0.616 166 A CB -0.164 18.835 19.000 -0.002 0.000 0.823 166 A HN 0.449 nan 8.150 nan 0.000 0.442 167 K N -0.584 119.813 120.400 -0.004 0.000 2.506 167 K HA 0.199 4.519 4.320 -0.000 0.000 0.204 167 K C -0.593 176.003 176.600 -0.007 0.000 1.045 167 K CA 0.540 56.825 56.287 -0.004 0.000 1.074 167 K CB 0.589 33.087 32.500 -0.003 0.000 0.842 167 K HN 0.568 nan 8.250 nan 0.000 0.514 168 S N -0.738 114.956 115.700 -0.010 0.000 2.615 168 S HA 0.838 5.308 4.470 -0.000 0.000 0.269 168 S C -1.402 173.188 174.600 -0.016 0.000 1.161 168 S CA -0.927 57.264 58.200 -0.015 0.000 0.817 168 S CB 2.287 65.477 63.200 -0.017 0.000 1.131 168 S HN 0.064 nan 8.310 nan 0.000 0.467 169 A N 0.402 123.209 122.820 -0.023 0.000 2.610 169 A HA 0.823 5.143 4.320 -0.000 0.000 0.291 169 A C -0.712 176.852 177.584 -0.033 0.000 1.086 169 A CA -0.769 51.255 52.037 -0.023 0.000 0.677 169 A CB 1.225 20.214 19.000 -0.019 0.000 1.278 169 A HN 0.906 nan 8.150 nan 0.000 0.414 170 T N 1.008 115.543 114.554 -0.031 0.000 2.829 170 T HA 0.587 4.937 4.350 -0.000 0.000 0.282 170 T C -0.376 174.299 174.700 -0.041 0.000 0.990 170 T CA -0.140 61.936 62.100 -0.041 0.000 1.028 170 T CB 1.161 70.009 68.868 -0.033 0.000 0.951 170 T HN 1.787 nan 8.240 nan 0.000 0.460 171 V N 2.205 122.084 119.914 -0.057 0.000 2.588 171 V HA 0.647 4.767 4.120 -0.000 0.000 0.304 171 V C -0.578 175.478 176.094 -0.063 0.000 1.042 171 V CA -0.983 61.285 62.300 -0.054 0.000 0.877 171 V CB 1.800 33.583 31.823 -0.066 0.000 0.996 171 V HN 0.925 nan 8.190 nan 0.000 0.425 172 E N 5.255 125.431 120.200 -0.041 0.000 2.194 172 E HA 0.507 4.857 4.350 -0.000 0.000 0.284 172 E C -0.702 175.866 176.600 -0.053 0.000 1.035 172 E CA -0.564 55.810 56.400 -0.042 0.000 0.836 172 E CB 1.146 30.836 29.700 -0.016 0.000 1.070 172 E HN 0.845 nan 8.360 nan 0.000 0.401 173 L N 5.227 126.399 121.223 -0.084 0.000 2.418 173 L HA 0.119 4.459 4.340 -0.000 0.000 0.265 173 L C 1.554 178.361 176.870 -0.106 0.000 1.143 173 L CA -0.487 54.286 54.840 -0.111 0.000 0.809 173 L CB 0.491 42.458 42.059 -0.153 0.000 1.124 173 L HN 0.751 nan 8.230 nan 0.000 0.456 174 L N 0.708 121.854 121.223 -0.127 0.000 2.079 174 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 174 L C 2.431 179.176 176.870 -0.209 0.000 1.081 174 L CA 1.723 56.489 54.840 -0.123 0.000 0.752 174 L CB -0.691 41.293 42.059 -0.126 0.000 0.896 174 L HN 0.919 nan 8.230 nan 0.000 0.433 175 T N -3.669 110.651 114.554 -0.390 0.000 3.163 175 T HA -0.043 4.307 4.350 -0.000 0.000 0.260 175 T C 1.032 175.630 174.700 -0.171 0.000 1.156 175 T CA 0.202 61.895 62.100 -0.678 0.000 1.072 175 T CB -0.287 68.109 68.868 -0.787 0.000 0.937 175 T HN 0.187 nan 8.240 nan 0.000 0.528 176 S N 1.739 117.391 115.700 -0.080 0.000 2.559 176 S HA 0.102 4.572 4.470 -0.000 0.000 0.282 176 S C 1.434 176.075 174.600 0.068 0.000 1.336 176 S CA 0.018 58.219 58.200 0.001 0.000 1.037 176 S CB 0.377 63.571 63.200 -0.010 0.000 0.853 176 S HN 0.643 nan 8.310 nan 0.000 0.523 177 S N 1.744 117.486 115.700 0.070 0.000 2.605 177 S HA 0.113 4.583 4.470 -0.000 0.000 0.217 177 S C 0.168 174.801 174.600 0.055 0.000 0.958 177 S CA -0.374 57.875 58.200 0.081 0.000 0.919 177 S CB -0.113 63.134 63.200 0.078 0.000 0.780 177 S HN 0.752 nan 8.310 nan 0.000 0.507 178 D N 2.162 122.586 120.400 0.040 0.000 2.344 178 D HA 0.072 4.712 4.640 -0.000 0.000 0.253 178 D C 1.112 177.428 176.300 0.027 0.000 1.255 178 D CA 0.022 54.038 54.000 0.027 0.000 0.894 178 D CB 1.478 42.287 40.800 0.015 0.000 1.067 178 D HN 0.048 nan 8.370 nan 0.000 0.492 179 V N 4.936 124.865 119.914 0.025 0.000 2.688 179 V HA -0.217 3.903 4.120 -0.000 0.000 0.256 179 V C 1.857 177.958 176.094 0.012 0.000 1.084 179 V CA 1.758 64.071 62.300 0.022 0.000 1.103 179 V CB -0.193 31.642 31.823 0.019 0.000 0.688 179 V HN 0.473 nan 8.190 nan 0.000 0.480 180 K N 0.311 120.715 120.400 0.006 0.000 2.418 180 K HA 0.006 4.326 4.320 -0.000 0.000 0.195 180 K C 0.856 177.452 176.600 -0.007 0.000 1.035 180 K CA 0.099 56.385 56.287 -0.003 0.000 1.003 180 K CB -0.175 32.322 32.500 -0.005 0.000 0.793 180 K HN 0.446 nan 8.250 nan 0.000 0.494 181 N N 2.445 121.146 118.700 0.001 0.000 2.468 181 N HA -0.029 4.711 4.740 -0.000 0.000 0.265 181 N C -0.858 174.650 175.510 -0.003 0.000 1.199 181 N CA 0.157 53.207 53.050 0.000 0.000 0.928 181 N CB 0.384 38.877 38.487 0.010 0.000 1.059 181 N HN 0.128 nan 8.380 nan 0.000 0.467 182 R N 0.649 121.138 120.500 -0.017 0.000 2.716 182 R HA 0.718 5.057 4.340 -0.000 0.000 0.271 182 R C -1.760 174.515 176.300 -0.042 0.000 1.028 182 R CA -1.142 54.944 56.100 -0.025 0.000 0.883 182 R CB 0.949 31.228 30.300 -0.035 0.000 1.250 182 R HN 0.193 nan 8.270 nan 0.000 0.465 183 V N 0.027 119.925 119.914 -0.027 0.000 2.851 183 V HA 0.490 4.610 4.120 -0.000 0.000 0.307 183 V C -1.009 175.075 176.094 -0.016 0.000 1.129 183 V CA -0.463 61.819 62.300 -0.030 0.000 0.932 183 V CB 2.496 34.396 31.823 0.128 0.000 1.024 183 V HN 0.905 nan 8.190 nan 0.000 0.426 184 S N 4.891 120.571 115.700 -0.033 0.000 2.510 184 S HA 0.778 5.248 4.470 -0.000 0.000 0.279 184 S C 0.200 174.841 174.600 0.068 0.000 1.284 184 S CA 0.290 58.502 58.200 0.018 0.000 1.059 184 S CB 0.949 64.157 63.200 0.013 0.000 0.901 184 S HN 1.586 nan 8.310 nan 0.000 0.491 185 A N 3.212 126.072 122.820 0.067 0.000 2.479 185 A HA 0.819 5.139 4.320 -0.000 0.000 0.296 185 A C -0.672 176.919 177.584 0.011 0.000 1.121 185 A CA -0.898 51.163 52.037 0.040 0.000 0.743 185 A CB 1.514 20.502 19.000 -0.020 0.000 1.323 185 A HN 0.673 nan 8.150 nan 0.000 0.415 186 K N 0.708 121.060 120.400 -0.079 0.000 2.378 186 K HA 0.628 4.948 4.320 -0.000 0.000 0.252 186 K C -1.764 174.719 176.600 -0.195 0.000 0.931 186 K CA -0.492 55.620 56.287 -0.292 0.000 0.794 186 K CB 2.021 34.309 32.500 -0.353 0.000 1.181 186 K HN 0.440 nan 8.250 nan 0.000 0.425 187 V N 4.832 124.623 119.914 -0.205 0.000 2.350 187 V HA 0.184 4.304 4.120 -0.000 0.000 0.276 187 V C -0.201 175.868 176.094 -0.042 0.000 1.028 187 V CA -0.736 61.524 62.300 -0.066 0.000 0.860 187 V CB 1.121 32.959 31.823 0.025 0.000 0.990 187 V HN 0.791 nan 8.190 nan 0.000 0.453 188 Q N 2.948 122.745 119.800 -0.006 0.000 2.332 188 Q HA 0.573 4.913 4.340 -0.000 0.000 0.263 188 Q C 0.499 176.513 176.000 0.023 0.000 0.979 188 Q CA 0.250 56.054 55.803 0.001 0.000 0.885 188 Q CB 1.396 30.151 28.738 0.029 0.000 1.218 188 Q HN 0.962 nan 8.270 nan 0.000 0.405 189 G N 0.828 109.630 108.800 0.002 0.000 2.550 189 G HA2 0.129 4.089 3.960 -0.000 0.000 0.293 189 G HA3 0.129 4.089 3.960 -0.000 0.000 0.293 189 G C -0.385 174.506 174.900 -0.015 0.000 1.402 189 G CA -0.773 44.325 45.100 -0.003 0.000 0.784 189 G HN 0.516 nan 8.290 nan 0.000 0.482 190 K N -0.516 119.870 120.400 -0.025 0.000 2.218 190 K HA -0.060 4.260 4.320 -0.000 0.000 0.205 190 K C 0.216 176.803 176.600 -0.022 0.000 1.046 190 K CA 1.284 57.558 56.287 -0.022 0.000 0.933 190 K CB 0.042 32.524 32.500 -0.029 0.000 0.728 190 K HN 0.460 nan 8.250 nan 0.000 0.454 191 E N 0.584 120.762 120.200 -0.035 0.000 2.265 191 E HA 0.174 4.524 4.350 -0.000 0.000 0.262 191 E C -1.351 175.229 176.600 -0.033 0.000 0.889 191 E CA -0.372 56.012 56.400 -0.027 0.000 0.789 191 E CB 1.574 31.249 29.700 -0.042 0.000 1.221 191 E HN 0.185 nan 8.360 nan 0.000 0.414 192 N N 1.255 119.939 118.700 -0.026 0.000 2.453 192 N HA 0.354 5.094 4.740 -0.000 0.000 0.253 192 N C -0.662 174.783 175.510 -0.108 0.000 1.252 192 N CA -0.000 52.986 53.050 -0.105 0.000 0.917 192 N CB 0.726 39.109 38.487 -0.172 0.000 1.117 192 N HN 0.379 nan 8.380 nan 0.000 0.442 193 A N 1.340 124.032 122.820 -0.213 0.000 2.454 193 A HA 0.723 5.043 4.320 -0.000 0.000 0.302 193 A C -1.501 175.853 177.584 -0.383 0.000 1.079 193 A CA -0.598 51.405 52.037 -0.058 0.000 0.731 193 A CB 0.835 20.006 19.000 0.284 0.000 1.299 193 A HN 0.523 nan 8.150 nan 0.000 0.413 194 F N 0.297 120.285 119.950 0.064 0.000 2.538 194 F HA 0.822 5.349 4.527 -0.000 0.000 0.325 194 F C 0.891 176.689 175.800 -0.003 0.000 1.066 194 F CA 0.214 58.229 58.000 0.025 0.000 0.946 194 F CB 2.719 41.732 39.000 0.021 0.000 1.199 194 F HN 0.947 nan 8.300 nan 0.000 0.473 195 G N 1.157 110.038 108.800 0.136 0.000 2.554 195 G HA2 0.586 4.546 3.960 -0.000 0.000 0.306 195 G HA3 0.586 4.546 3.960 -0.000 0.000 0.306 195 G C -2.259 172.653 174.900 0.020 0.000 1.320 195 G CA -0.756 44.369 45.100 0.042 0.000 0.800 195 G HN 0.324 nan 8.290 nan 0.000 0.481 196 I N 1.243 121.802 120.570 -0.020 0.000 2.406 196 I HA 0.385 4.555 4.170 -0.000 0.000 0.290 196 I C -0.286 175.800 176.117 -0.052 0.000 0.999 196 I CA -0.933 60.351 61.300 -0.027 0.000 1.124 196 I CB 1.462 39.447 38.000 -0.025 0.000 1.289 196 I HN 0.250 nan 8.210 nan 0.000 0.441 197 I N 5.866 126.411 120.570 -0.043 0.000 2.416 197 I HA 0.196 4.366 4.170 -0.000 0.000 0.288 197 I C 0.480 176.578 176.117 -0.032 0.000 1.051 197 I CA 0.226 61.497 61.300 -0.049 0.000 1.375 197 I CB 0.364 38.345 38.000 -0.031 0.000 1.407 197 I HN 0.663 nan 8.210 nan 0.000 0.516 198 N N 5.151 123.831 118.700 -0.035 0.000 2.932 198 N HA 0.378 5.118 4.740 -0.000 0.000 0.242 198 N C -0.779 174.732 175.510 0.002 0.000 1.351 198 N CA -0.155 52.886 53.050 -0.014 0.000 0.785 198 N CB 1.240 39.712 38.487 -0.025 0.000 1.501 198 N HN 0.889 nan 8.380 nan 0.000 0.584 199 G N 2.431 111.257 108.800 0.043 0.000 2.931 199 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.675 199 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.675 199 G C -2.332 172.658 174.900 0.150 0.000 1.339 199 G CA -0.929 44.216 45.100 0.076 0.000 0.866 199 G HN 0.469 nan 8.290 nan 0.000 0.616 200 Y N 2.213 122.531 120.300 0.029 0.000 2.409 200 Y HA 0.678 5.228 4.550 -0.000 0.000 0.343 200 Y C -0.756 175.177 175.900 0.056 0.000 0.973 200 Y CA -0.986 57.139 58.100 0.042 0.000 1.064 200 Y CB 2.181 40.662 38.460 0.035 0.000 1.207 200 Y HN 0.542 nan 8.280 nan 0.000 0.452 201 D N 3.515 123.522 120.400 -0.656 0.000 2.414 201 D HA 0.162 4.802 4.640 -0.000 0.000 0.232 201 D C 0.110 175.967 176.300 -0.738 0.000 1.070 201 D CA -0.027 53.692 54.000 -0.468 0.000 0.839 201 D CB 1.894 42.555 40.800 -0.232 0.000 1.079 201 D HN 0.815 nan 8.370 nan 0.000 0.521 202 S N 3.083 118.553 115.700 -0.383 0.000 2.383 202 S HA -0.172 4.298 4.470 -0.000 0.000 0.229 202 S C 1.041 175.571 174.600 -0.116 0.000 1.030 202 S CA 0.972 59.081 58.200 -0.152 0.000 1.002 202 S CB 0.114 63.333 63.200 0.031 0.000 0.829 202 S HN 0.570 nan 8.310 nan 0.000 0.467 203 D N 1.547 121.871 120.400 -0.126 0.000 2.085 203 D HA -0.051 4.589 4.640 -0.000 0.000 0.199 203 D C 2.452 178.692 176.300 -0.099 0.000 0.981 203 D CA 1.878 55.826 54.000 -0.087 0.000 0.834 203 D CB -1.087 39.668 40.800 -0.075 0.000 0.992 203 D HN 0.577 nan 8.370 nan 0.000 0.457 204 T N -1.836 112.637 114.554 -0.135 0.000 3.035 204 T HA -0.024 4.326 4.350 -0.000 0.000 0.268 204 T C 0.866 175.508 174.700 -0.097 0.000 1.109 204 T CA 0.606 62.638 62.100 -0.113 0.000 1.119 204 T CB -0.024 68.768 68.868 -0.127 0.000 0.900 204 T HN -0.090 nan 8.240 nan 0.000 0.503 205 K N 0.151 120.444 120.400 -0.179 0.000 3.129 205 K HA -0.075 4.245 4.320 -0.000 0.000 0.273 205 K C -0.722 175.897 176.600 0.031 0.000 1.123 205 K CA 0.456 56.702 56.287 -0.067 0.000 0.800 205 K CB -2.266 30.287 32.500 0.087 0.000 1.238 205 K HN 0.620 nan 8.250 nan 0.000 0.492 206 L N 0.252 121.410 121.223 -0.107 0.000 2.346 206 L HA 0.478 4.818 4.340 -0.000 0.000 0.274 206 L C -0.103 176.846 176.870 0.132 0.000 1.007 206 L CA -1.457 53.431 54.840 0.080 0.000 0.818 206 L CB 1.166 43.305 42.059 0.134 0.000 1.284 206 L HN -0.168 nan 8.230 nan 0.000 0.424 207 L N 2.209 123.545 121.223 0.189 0.000 2.350 207 L HA 0.315 4.655 4.340 -0.000 0.000 0.275 207 L C 0.229 177.103 176.870 0.006 0.000 1.099 207 L CA 0.026 54.954 54.840 0.147 0.000 0.808 207 L CB 1.028 43.142 42.059 0.091 0.000 1.149 207 L HN 0.534 nan 8.230 nan 0.000 0.442 208 E N 3.518 123.681 120.200 -0.062 0.000 2.115 208 E HA 0.252 4.602 4.350 -0.000 0.000 0.282 208 E C -0.824 175.628 176.600 -0.248 0.000 0.987 208 E CA -0.381 55.855 56.400 -0.274 0.000 0.797 208 E CB 1.397 30.970 29.700 -0.212 0.000 1.086 208 E HN 0.392 nan 8.360 nan 0.000 0.397 209 L N 4.886 125.907 121.223 -0.336 0.000 2.264 209 L HA 0.306 4.646 4.340 -0.000 0.000 0.287 209 L C -0.526 176.187 176.870 -0.263 0.000 1.039 209 L CA -0.295 54.395 54.840 -0.250 0.000 0.829 209 L CB 0.283 42.184 42.059 -0.262 0.000 1.211 209 L HN 0.335 nan 8.230 nan 0.000 0.427 210 K N 4.031 124.325 120.400 -0.177 0.000 2.118 210 K HA 0.437 4.757 4.320 -0.000 0.000 0.254 210 K C -0.322 176.227 176.600 -0.084 0.000 0.961 210 K CA -0.674 55.531 56.287 -0.137 0.000 0.876 210 K CB 1.352 33.793 32.500 -0.097 0.000 1.077 210 K HN 0.475 nan 8.250 nan 0.000 0.440 211 Q N 0.200 119.968 119.800 -0.053 0.000 2.493 211 Q HA -0.190 4.150 4.340 -0.000 0.000 0.278 211 Q C -1.130 174.882 176.000 0.019 0.000 1.198 211 Q CA 0.034 55.835 55.803 -0.003 0.000 0.880 211 Q CB -1.488 27.255 28.738 0.008 0.000 1.260 211 Q HN 0.335 nan 8.270 nan 0.000 0.470 212 L N 1.417 122.633 121.223 -0.011 0.000 2.375 212 L HA 0.407 4.747 4.340 -0.000 0.000 0.271 212 L C -1.603 175.355 176.870 0.147 0.000 1.107 212 L CA -1.595 53.263 54.840 0.030 0.000 0.806 212 L CB -0.111 41.836 42.059 -0.186 0.000 1.146 212 L HN -0.052 nan 8.230 nan 0.000 0.447 213 P HA -0.117 nan 4.420 nan 0.000 0.262 213 P C 0.015 177.403 177.300 0.146 0.000 1.182 213 P CA 0.156 63.341 63.100 0.141 0.000 0.761 213 P CB 0.092 31.837 31.700 0.075 0.000 0.795 214 Y N 2.782 123.148 120.300 0.109 0.000 2.421 214 Y HA -0.112 4.438 4.550 -0.000 0.000 0.292 214 Y C 1.184 177.132 175.900 0.080 0.000 1.136 214 Y CA 1.482 59.641 58.100 0.097 0.000 1.255 214 Y CB -1.102 37.396 38.460 0.063 0.000 0.991 214 Y HN 0.280 nan 8.280 nan 0.000 0.552 215 D N -0.666 119.322 120.400 -0.686 0.000 2.360 215 D HA 0.087 4.727 4.640 -0.000 0.000 0.210 215 D C 0.600 176.755 176.300 -0.241 0.000 1.047 215 D CA -0.031 53.688 54.000 -0.469 0.000 0.854 215 D CB 0.004 40.404 40.800 -0.667 0.000 0.936 215 D HN 0.372 nan 8.370 nan 0.000 0.514 216 M N 1.207 120.682 119.600 -0.209 0.000 2.288 216 M HA 0.247 4.727 4.480 -0.000 0.000 0.334 216 M C -0.608 175.441 176.300 -0.418 0.000 1.150 216 M CA -0.575 54.538 55.300 -0.311 0.000 1.118 216 M CB 1.024 33.427 32.600 -0.328 0.000 1.501 216 M HN -0.102 nan 8.290 nan 0.000 0.462 217 K N 2.438 122.522 120.400 -0.527 0.000 2.244 217 K HA 0.578 4.898 4.320 -0.000 0.000 0.260 217 K C -1.813 174.420 176.600 -0.613 0.000 0.951 217 K CA -0.585 55.464 56.287 -0.397 0.000 0.826 217 K CB 1.169 33.565 32.500 -0.174 0.000 1.108 217 K HN 0.360 nan 8.250 nan 0.000 0.433 218 F N 1.274 121.226 119.950 0.004 0.000 2.492 218 F HA 0.498 5.025 4.527 -0.000 0.000 0.327 218 F C 0.208 176.017 175.800 0.015 0.000 1.079 218 F CA -0.852 57.151 58.000 0.006 0.000 0.967 218 F CB 2.143 41.146 39.000 0.006 0.000 1.169 218 F HN 0.455 nan 8.300 nan 0.000 0.472 219 K N 1.492 122.002 120.400 0.184 0.000 2.316 219 K HA 0.294 4.614 4.320 -0.000 0.000 0.251 219 K C -0.724 175.946 176.600 0.116 0.000 0.934 219 K CA -1.059 55.296 56.287 0.114 0.000 0.802 219 K CB 1.665 34.202 32.500 0.062 0.000 1.171 219 K HN 0.616 nan 8.250 nan 0.000 0.426 220 K N 1.708 122.163 120.400 0.092 0.000 2.453 220 K HA 0.035 4.355 4.320 -0.000 0.000 0.280 220 K C 0.351 176.995 176.600 0.073 0.000 1.045 220 K CA 1.411 57.747 56.287 0.081 0.000 1.059 220 K CB 0.016 32.555 32.500 0.065 0.000 0.901 220 K HN 0.817 nan 8.250 nan 0.000 0.475 221 G N 2.808 111.657 108.800 0.080 0.000 2.255 221 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.196 221 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.196 221 G C -0.341 174.614 174.900 0.091 0.000 0.998 221 G CA -0.420 44.727 45.100 0.079 0.000 0.656 221 G HN 0.639 nan 8.290 nan 0.000 0.490 222 Q N 1.258 121.117 119.800 0.099 0.000 2.364 222 Q HA 0.372 4.712 4.340 -0.000 0.000 0.267 222 Q C 0.101 176.174 176.000 0.122 0.000 0.999 222 Q CA 0.362 56.228 55.803 0.106 0.000 0.886 222 Q CB 0.735 29.551 28.738 0.130 0.000 1.243 222 Q HN 0.362 nan 8.270 nan 0.000 0.415 223 K N 1.279 121.766 120.400 0.145 0.000 2.185 223 K HA 0.388 4.707 4.320 -0.000 0.000 0.271 223 K C -0.727 175.949 176.600 0.128 0.000 1.013 223 K CA -0.441 55.988 56.287 0.237 0.000 0.943 223 K CB 1.131 33.816 32.500 0.308 0.000 0.998 223 K HN 0.266 nan 8.250 nan 0.000 0.468 224 V N 3.072 123.016 119.914 0.051 0.000 2.495 224 V HA 0.356 4.476 4.120 -0.000 0.000 0.298 224 V C -0.108 175.934 176.094 -0.086 0.000 1.031 224 V CA -0.771 61.492 62.300 -0.060 0.000 0.871 224 V CB 1.555 33.300 31.823 -0.131 0.000 0.988 224 V HN 0.672 nan 8.190 nan 0.000 0.432 225 V N 1.344 121.241 119.914 -0.029 0.000 3.158 225 V HA 0.803 4.923 4.120 -0.000 0.000 0.311 225 V C 0.053 176.157 176.094 0.017 0.000 1.181 225 V CA -0.743 61.562 62.300 0.009 0.000 1.054 225 V CB 2.016 33.889 31.823 0.084 0.000 1.085 225 V HN 0.862 nan 8.190 nan 0.000 0.446 226 T N -0.249 114.337 114.554 0.054 0.000 2.901 226 T HA 0.338 4.688 4.350 -0.000 0.000 0.301 226 T C 1.122 175.899 174.700 0.127 0.000 1.012 226 T CA 0.283 62.448 62.100 0.108 0.000 1.135 226 T CB 0.992 69.954 68.868 0.157 0.000 0.936 226 T HN 1.508 nan 8.240 nan 0.000 0.539 227 S N 1.562 117.354 115.700 0.153 0.000 2.486 227 S HA 0.323 4.793 4.470 -0.000 0.000 0.220 227 S C 2.096 176.799 174.600 0.171 0.000 1.011 227 S CA 0.332 58.658 58.200 0.210 0.000 0.921 227 S CB -0.772 62.623 63.200 0.325 0.000 0.785 227 S HN 1.919 nan 8.310 nan 0.000 0.517 228 G N 1.566 110.452 108.800 0.144 0.000 2.212 228 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.266 228 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.266 228 G C 0.658 175.591 174.900 0.054 0.000 0.978 228 G CA 0.523 45.692 45.100 0.115 0.000 0.632 228 G HN 0.546 nan 8.290 nan 0.000 0.537 229 L N 0.771 122.023 121.223 0.049 0.000 2.549 229 L HA 0.174 4.514 4.340 -0.000 0.000 0.229 229 L C 2.682 179.531 176.870 -0.035 0.000 1.158 229 L CA 1.001 55.840 54.840 -0.001 0.000 0.842 229 L CB -0.350 41.700 42.059 -0.016 0.000 0.952 229 L HN 0.336 nan 8.230 nan 0.000 0.452 230 G N -0.995 107.770 108.800 -0.059 0.000 2.880 230 G HA2 0.225 4.185 3.960 -0.000 0.000 0.209 230 G HA3 0.225 4.185 3.960 -0.000 0.000 0.209 230 G C 1.332 176.166 174.900 -0.110 0.000 1.157 230 G CA 0.502 45.536 45.100 -0.110 0.000 0.779 230 G HN 0.467 nan 8.290 nan 0.000 0.539 231 G N 0.764 109.522 108.800 -0.070 0.000 2.179 231 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.260 231 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.260 231 G C 1.207 176.084 174.900 -0.039 0.000 0.977 231 G CA 0.989 46.063 45.100 -0.044 0.000 0.641 231 G HN 0.755 nan 8.290 nan 0.000 0.533 232 K N -0.643 119.706 120.400 -0.085 0.000 2.491 232 K HA 0.392 4.712 4.320 -0.000 0.000 0.211 232 K C 0.418 177.142 176.600 0.207 0.000 1.210 232 K CA -0.257 56.016 56.287 -0.024 0.000 1.003 232 K CB 0.619 33.041 32.500 -0.130 0.000 1.009 232 K HN 0.362 nan 8.250 nan 0.000 0.577 233 F N 3.551 123.500 119.950 -0.001 0.000 2.507 233 F HA 0.461 4.988 4.527 -0.000 0.000 0.327 233 F C -2.161 173.647 175.800 0.013 0.000 1.068 233 F CA -2.944 55.050 58.000 -0.010 0.000 0.965 233 F CB 1.951 40.939 39.000 -0.021 0.000 1.192 233 F HN -0.226 nan 8.300 nan 0.000 0.476 234 P HA 0.215 nan 4.420 nan 0.000 0.276 234 P C -1.205 176.190 177.300 0.158 0.000 1.244 234 P CA -0.254 62.947 63.100 0.168 0.000 0.801 234 P CB 1.350 33.162 31.700 0.188 0.000 1.006 235 A N 0.642 123.555 122.820 0.155 0.000 2.286 235 A HA 0.602 4.922 4.320 -0.000 0.000 0.286 235 A C 1.199 178.862 177.584 0.132 0.000 1.097 235 A CA 0.208 52.330 52.037 0.142 0.000 0.821 235 A CB -0.567 18.516 19.000 0.139 0.000 1.076 235 A HN 0.816 nan 8.150 nan 0.000 0.490 236 G N -0.510 108.359 108.800 0.115 0.000 2.176 236 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.232 236 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.232 236 G C -0.075 174.891 174.900 0.108 0.000 0.986 236 G CA 0.154 45.322 45.100 0.113 0.000 0.643 236 G HN 0.680 nan 8.290 nan 0.000 0.522 237 I N 1.586 122.197 120.570 0.067 0.000 2.496 237 I HA 0.450 4.620 4.170 -0.000 0.000 0.285 237 I C 0.716 176.882 176.117 0.082 0.000 1.080 237 I CA -1.429 59.892 61.300 0.035 0.000 1.404 237 I CB 0.188 38.136 38.000 -0.086 0.000 1.403 237 I HN 0.140 nan 8.210 nan 0.000 0.539 238 F N 6.867 126.804 119.950 -0.022 0.000 2.538 238 F HA 0.212 4.739 4.527 -0.000 0.000 0.371 238 F C 0.902 176.690 175.800 -0.020 0.000 1.087 238 F CA 0.296 58.288 58.000 -0.013 0.000 1.250 238 F CB 0.423 39.419 39.000 -0.007 0.000 1.110 238 F HN 0.446 nan 8.300 nan 0.000 0.570 239 I N 3.193 123.288 120.570 -0.791 0.000 3.136 239 I HA 0.356 4.526 4.170 -0.000 0.000 0.262 239 I C 1.215 176.807 176.117 -0.875 0.000 1.132 239 I CA 0.580 61.516 61.300 -0.606 0.000 1.450 239 I CB -0.041 37.764 38.000 -0.325 0.000 1.315 239 I HN 0.730 nan 8.210 nan 0.000 0.460 240 G N -0.229 107.859 108.800 -1.186 0.000 2.364 240 G HA2 0.334 4.294 3.960 -0.000 0.000 0.286 240 G HA3 0.334 4.294 3.960 -0.000 0.000 0.286 240 G C -1.358 173.387 174.900 -0.258 0.000 1.241 240 G CA -0.318 44.364 45.100 -0.695 0.000 0.887 240 G HN -0.123 nan 8.290 nan 0.000 0.484 241 T N 0.813 115.369 114.554 0.004 0.000 2.841 241 T HA 0.560 4.910 4.350 -0.000 0.000 0.283 241 T C 0.270 175.002 174.700 0.054 0.000 1.000 241 T CA -0.247 61.912 62.100 0.098 0.000 0.977 241 T CB 1.393 70.358 68.868 0.162 0.000 0.979 241 T HN 0.476 nan 8.240 nan 0.000 0.446 242 I N 2.742 123.345 120.570 0.054 0.000 2.648 242 I HA 0.068 4.238 4.170 -0.000 0.000 0.284 242 I C 1.312 177.473 176.117 0.073 0.000 1.153 242 I CA 0.399 61.726 61.300 0.044 0.000 1.426 242 I CB 0.895 38.925 38.000 0.049 0.000 1.381 242 I HN 0.751 nan 8.210 nan 0.000 0.571 243 E N 5.417 125.670 120.200 0.088 0.000 2.399 243 E HA 0.200 4.550 4.350 -0.000 0.000 0.206 243 E C -0.110 176.546 176.600 0.094 0.000 0.812 243 E CA 0.498 56.950 56.400 0.087 0.000 1.138 243 E CB 0.623 30.375 29.700 0.086 0.000 1.140 243 E HN 0.483 nan 8.360 nan 0.000 0.536 244 K N -0.136 120.352 120.400 0.146 0.000 2.508 244 K HA 0.608 4.928 4.320 -0.000 0.000 0.260 244 K C -1.712 175.034 176.600 0.243 0.000 0.949 244 K CA -0.953 55.429 56.287 0.158 0.000 0.834 244 K CB 2.306 34.861 32.500 0.092 0.000 1.365 244 K HN -0.081 nan 8.250 nan 0.000 0.437 245 V N 2.455 122.487 119.914 0.197 0.000 2.841 245 V HA 0.507 4.627 4.120 -0.000 0.000 0.310 245 V C -1.094 175.112 176.094 0.187 0.000 1.090 245 V CA -0.655 61.755 62.300 0.183 0.000 0.930 245 V CB 1.894 33.809 31.823 0.154 0.000 1.014 245 V HN 0.979 nan 8.190 nan 0.000 0.425 246 E N 1.297 121.609 120.200 0.187 0.000 2.423 246 E HA 0.550 4.900 4.350 -0.000 0.000 0.280 246 E C -1.598 175.079 176.600 0.128 0.000 1.030 246 E CA -0.795 55.703 56.400 0.162 0.000 0.812 246 E CB 2.212 32.031 29.700 0.200 0.000 1.313 246 E HN 0.421 nan 8.360 nan 0.000 0.456 247 T N 1.724 116.343 114.554 0.109 0.000 2.875 247 T HA 0.237 4.587 4.350 -0.000 0.000 0.284 247 T C -0.608 174.137 174.700 0.075 0.000 0.995 247 T CA -0.625 61.532 62.100 0.094 0.000 1.060 247 T CB 0.801 69.722 68.868 0.089 0.000 0.967 247 T HN 0.518 nan 8.240 nan 0.000 0.476 248 D N 1.974 122.410 120.400 0.059 0.000 2.312 248 D HA 0.131 4.771 4.640 -0.000 0.000 0.248 248 D C 1.175 177.493 176.300 0.030 0.000 1.086 248 D CA -0.705 53.322 54.000 0.044 0.000 0.948 248 D CB 1.199 42.017 40.800 0.030 0.000 1.162 248 D HN 0.591 nan 8.370 nan 0.000 0.446 249 K N 0.295 120.710 120.400 0.024 0.000 2.052 249 K HA -0.266 4.054 4.320 -0.000 0.000 0.215 249 K C 1.865 178.465 176.600 0.001 0.000 1.053 249 K CA 1.296 57.592 56.287 0.013 0.000 0.934 249 K CB -0.462 32.045 32.500 0.012 0.000 0.717 249 K HN 0.253 nan 8.250 nan 0.000 0.450 250 M N -0.016 119.582 119.600 -0.004 0.000 2.149 250 M HA -0.040 4.440 4.480 -0.000 0.000 0.261 250 M C 1.759 178.036 176.300 -0.038 0.000 1.064 250 M CA 1.991 57.279 55.300 -0.019 0.000 1.102 250 M CB -1.572 31.017 32.600 -0.019 0.000 1.369 250 M HN 0.746 nan 8.290 nan 0.000 0.408 251 G N -0.306 108.475 108.800 -0.031 0.000 2.132 251 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.234 251 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.234 251 G C 0.817 175.635 174.900 -0.137 0.000 0.989 251 G CA 0.448 45.513 45.100 -0.059 0.000 0.676 251 G HN 0.472 nan 8.290 nan 0.000 0.522 252 L N 0.228 121.400 121.223 -0.085 0.000 2.354 252 L HA 0.357 4.697 4.340 -0.000 0.000 0.212 252 L C 1.551 178.459 176.870 0.063 0.000 1.091 252 L CA 1.180 55.964 54.840 -0.094 0.000 0.828 252 L CB -0.049 41.987 42.059 -0.040 0.000 0.973 252 L HN 0.540 nan 8.230 nan 0.000 0.461 253 S N -2.198 113.563 115.700 0.101 0.000 2.752 253 S HA 0.547 5.017 4.470 -0.000 0.000 0.284 253 S C -0.990 173.689 174.600 0.132 0.000 1.189 253 S CA -0.960 57.336 58.200 0.160 0.000 0.835 253 S CB 2.267 65.525 63.200 0.097 0.000 1.192 253 S HN 0.024 nan 8.310 nan 0.000 0.506 254 Q N -0.411 119.454 119.800 0.108 0.000 2.445 254 Q HA 0.754 5.093 4.340 -0.000 0.000 0.281 254 Q C -1.308 174.662 176.000 -0.049 0.000 1.101 254 Q CA -0.885 54.957 55.803 0.064 0.000 0.833 254 Q CB 2.368 31.179 28.738 0.122 0.000 1.416 254 Q HN 0.757 nan 8.270 nan 0.000 0.451 255 T N 0.592 115.093 114.554 -0.087 0.000 2.928 255 T HA 0.646 4.996 4.350 -0.000 0.000 0.296 255 T C -1.332 173.187 174.700 -0.302 0.000 1.000 255 T CA -0.605 61.356 62.100 -0.232 0.000 0.989 255 T CB 1.452 70.177 68.868 -0.237 0.000 1.005 255 T HN 0.630 nan 8.240 nan 0.000 0.442 256 A N 2.645 125.211 122.820 -0.422 0.000 2.325 256 A HA 0.906 5.226 4.320 -0.000 0.000 0.333 256 A C -1.176 176.105 177.584 -0.504 0.000 1.155 256 A CA -0.635 51.209 52.037 -0.322 0.000 0.814 256 A CB 0.605 19.416 19.000 -0.315 0.000 1.206 256 A HN 0.701 nan 8.150 nan 0.000 0.482 257 F N 0.990 120.904 119.950 -0.059 0.000 2.436 257 F HA 0.606 5.133 4.527 -0.000 0.000 0.340 257 F C 0.128 175.909 175.800 -0.033 0.000 1.113 257 F CA -0.285 57.691 58.000 -0.041 0.000 1.022 257 F CB 1.623 40.604 39.000 -0.033 0.000 1.128 257 F HN 0.301 nan 8.300 nan 0.000 0.466 258 I N 2.787 123.404 120.570 0.078 0.000 2.530 258 I HA 0.315 4.485 4.170 -0.000 0.000 0.297 258 I C -0.390 175.769 176.117 0.070 0.000 1.011 258 I CA -1.063 60.262 61.300 0.041 0.000 1.107 258 I CB 2.150 40.126 38.000 -0.039 0.000 1.285 258 I HN 0.460 nan 8.210 nan 0.000 0.436 259 K N 8.022 128.458 120.400 0.061 0.000 2.263 259 K HA 0.357 4.677 4.320 -0.000 0.000 0.282 259 K C -2.351 174.275 176.600 0.044 0.000 1.089 259 K CA -1.617 54.715 56.287 0.076 0.000 0.907 259 K CB 0.797 33.346 32.500 0.081 0.000 1.148 259 K HN 0.224 nan 8.250 nan 0.000 0.470 260 P HA -0.048 nan 4.420 nan 0.000 0.264 260 P C 0.387 177.706 177.300 0.030 0.000 1.183 260 P CA 0.224 63.316 63.100 -0.014 0.000 0.763 260 P CB 1.136 32.840 31.700 0.005 0.000 0.807 261 G N 2.339 111.148 108.800 0.015 0.000 2.408 261 G HA2 0.074 4.034 3.960 -0.000 0.000 0.215 261 G HA3 0.074 4.034 3.960 -0.000 0.000 0.215 261 G C 0.620 175.619 174.900 0.164 0.000 1.156 261 G CA 0.481 45.725 45.100 0.241 0.000 0.793 261 G HN 0.782 nan 8.290 nan 0.000 0.535 262 A N 0.359 123.232 122.820 0.089 0.000 2.327 262 A HA 0.496 4.816 4.320 -0.000 0.000 0.283 262 A C -0.739 176.876 177.584 0.051 0.000 1.127 262 A CA -0.368 51.707 52.037 0.064 0.000 0.810 262 A CB 0.639 19.654 19.000 0.024 0.000 1.066 262 A HN 0.216 nan 8.150 nan 0.000 0.492 263 D N 2.087 122.525 120.400 0.064 0.000 2.316 263 D HA 0.399 5.039 4.640 -0.000 0.000 0.245 263 D C 0.529 176.872 176.300 0.072 0.000 1.171 263 D CA -0.023 54.028 54.000 0.084 0.000 0.856 263 D CB 0.465 41.328 40.800 0.106 0.000 1.090 263 D HN 0.405 nan 8.370 nan 0.000 0.476 264 M N 3.076 122.714 119.600 0.063 0.000 2.428 264 M HA 0.079 4.559 4.480 -0.000 0.000 0.239 264 M C 0.744 177.093 176.300 0.081 0.000 1.121 264 M CA -0.218 55.091 55.300 0.016 0.000 1.019 264 M CB 0.241 32.800 32.600 -0.068 0.000 1.485 264 M HN 0.556 nan 8.290 nan 0.000 0.484 265 Y N 0.904 121.258 120.300 0.090 0.000 2.373 265 Y HA -0.080 4.470 4.550 -0.000 0.000 0.293 265 Y C 0.311 176.387 175.900 0.294 0.000 1.129 265 Y CA 0.963 59.202 58.100 0.231 0.000 1.226 265 Y CB 0.496 39.072 38.460 0.193 0.000 1.000 265 Y HN 0.047 nan 8.280 nan 0.000 0.549 266 D N 0.779 121.248 120.400 0.116 0.000 2.358 266 D HA 0.274 4.914 4.640 -0.000 0.000 0.253 266 D C -1.635 174.659 176.300 -0.010 0.000 1.288 266 D CA -0.166 53.854 54.000 0.033 0.000 0.950 266 D CB 0.316 41.193 40.800 0.129 0.000 1.197 266 D HN 0.177 nan 8.370 nan 0.000 0.550 267 L N 3.705 124.870 121.223 -0.096 0.000 2.329 267 L HA 0.567 4.907 4.340 -0.000 0.000 0.279 267 L C 1.114 177.904 176.870 -0.134 0.000 1.014 267 L CA -0.525 54.248 54.840 -0.111 0.000 0.814 267 L CB 2.037 44.001 42.059 -0.159 0.000 1.257 267 L HN 0.394 nan 8.230 nan 0.000 0.424 268 N N -0.521 118.096 118.700 -0.137 0.000 3.481 268 N HA 0.091 4.831 4.740 -0.000 0.000 0.239 268 N C -0.168 175.182 175.510 -0.267 0.000 1.127 268 N CA -0.489 52.416 53.050 -0.242 0.000 1.180 268 N CB 0.767 39.059 38.487 -0.325 0.000 1.225 268 N HN 0.497 nan 8.380 nan 0.000 0.857 269 H N 0.969 120.023 119.070 -0.026 0.000 2.548 269 H HA 0.485 5.041 4.556 -0.000 0.000 0.331 269 H C -0.683 174.624 175.328 -0.034 0.000 1.093 269 H CA 0.062 56.094 56.048 -0.026 0.000 1.367 269 H CB 1.706 31.460 29.762 -0.014 0.000 1.455 269 H HN -0.010 nan 8.280 nan 0.000 0.519 270 V N 2.296 122.266 119.914 0.092 0.000 3.188 270 V HA 0.309 4.428 4.120 -0.000 0.000 0.305 270 V C -0.485 175.609 176.094 0.001 0.000 1.232 270 V CA -0.637 61.673 62.300 0.016 0.000 1.043 270 V CB 2.906 34.712 31.823 -0.029 0.000 1.068 270 V HN 0.851 nan 8.190 nan 0.000 0.439 271 T N 1.878 116.412 114.554 -0.033 0.000 2.881 271 T HA 0.532 4.882 4.350 -0.000 0.000 0.291 271 T C -0.846 173.804 174.700 -0.084 0.000 0.990 271 T CA -0.355 61.719 62.100 -0.044 0.000 0.976 271 T CB 1.536 70.381 68.868 -0.038 0.000 0.970 271 T HN 0.374 nan 8.240 nan 0.000 0.438 272 V N 5.143 125.018 119.914 -0.065 0.000 2.406 272 V HA 0.396 4.516 4.120 -0.000 0.000 0.272 272 V C -0.024 176.020 176.094 -0.083 0.000 1.043 272 V CA -0.735 61.516 62.300 -0.081 0.000 0.915 272 V CB 0.796 32.591 31.823 -0.046 0.000 0.988 272 V HN 0.705 nan 8.190 nan 0.000 0.466 273 L N 5.248 126.382 121.223 -0.148 0.000 2.272 273 L HA 0.523 4.863 4.340 -0.000 0.000 0.289 273 L C 0.250 177.096 176.870 -0.040 0.000 1.032 273 L CA -0.411 54.337 54.840 -0.154 0.000 0.810 273 L CB 1.021 42.824 42.059 -0.427 0.000 1.205 273 L HN 0.580 nan 8.230 nan 0.000 0.422 274 K N 4.651 125.083 120.400 0.052 0.000 2.258 274 K HA 0.265 4.585 4.320 -0.000 0.000 0.284 274 K C -0.152 176.521 176.600 0.121 0.000 1.051 274 K CA -0.640 55.692 56.287 0.074 0.000 0.923 274 K CB 1.055 33.599 32.500 0.074 0.000 1.046 274 K HN 0.555 nan 8.250 nan 0.000 0.474 275 R N 3.252 123.818 120.500 0.110 0.000 2.340 275 R HA 0.077 4.417 4.340 -0.000 0.000 0.300 275 R C 0.027 176.393 176.300 0.110 0.000 1.069 275 R CA -0.082 56.099 56.100 0.134 0.000 0.984 275 R CB 0.913 31.290 30.300 0.129 0.000 1.003 275 R HN 0.738 nan 8.270 nan 0.000 0.459 276 S N 3.178 118.947 115.700 0.115 0.000 2.371 276 S HA 0.042 4.512 4.470 -0.000 0.000 0.221 276 S C 0.620 175.255 174.600 0.057 0.000 1.036 276 S CA 0.566 58.810 58.200 0.073 0.000 0.965 276 S CB 0.011 63.244 63.200 0.055 0.000 0.845 276 S HN 0.827 nan 8.310 nan 0.000 0.475 277 A N 2.165 125.023 122.820 0.065 0.000 2.555 277 A HA 0.194 4.514 4.320 -0.000 0.000 0.233 277 A C 0.353 177.962 177.584 0.042 0.000 1.060 277 A CA -0.164 51.902 52.037 0.050 0.000 0.759 277 A CB -0.116 18.918 19.000 0.056 0.000 0.995 277 A HN 0.362 nan 8.150 nan 0.000 0.506 278 E N 1.055 121.272 120.200 0.029 0.000 2.467 278 E HA 0.325 4.675 4.350 -0.000 0.000 0.264 278 E C 0.429 177.041 176.600 0.020 0.000 1.020 278 E CA 0.778 57.191 56.400 0.021 0.000 0.945 278 E CB 0.428 30.136 29.700 0.014 0.000 0.942 278 E HN 0.895 nan 8.360 nan 0.000 0.449 279 A N 3.240 126.070 122.820 0.016 0.000 2.425 279 A HA 0.543 4.863 4.320 -0.000 0.000 0.249 279 A C 0.460 178.044 177.584 -0.001 0.000 1.084 279 A CA 0.133 52.175 52.037 0.010 0.000 0.781 279 A CB 0.498 19.503 19.000 0.007 0.000 1.019 279 A HN 0.628 nan 8.150 nan 0.000 0.490 280 G N 0.071 108.866 108.800 -0.009 0.000 2.356 280 G HA2 0.466 4.426 3.960 -0.000 0.000 0.322 280 G HA3 0.466 4.426 3.960 -0.000 0.000 0.322 280 G C 0.422 175.308 174.900 -0.024 0.000 1.125 280 G CA 0.205 45.295 45.100 -0.017 0.000 0.885 280 G HN 0.720 nan 8.290 nan 0.000 0.467 281 T N -0.023 114.518 114.554 -0.022 0.000 3.040 281 T HA 0.013 4.363 4.350 -0.000 0.000 0.250 281 T C 2.057 176.741 174.700 -0.026 0.000 1.058 281 T CA 0.370 62.456 62.100 -0.023 0.000 0.988 281 T CB 0.227 69.084 68.868 -0.017 0.000 0.993 281 T HN 0.405 nan 8.240 nan 0.000 0.519 282 T N 2.330 116.867 114.554 -0.029 0.000 3.139 282 T HA -0.057 4.293 4.350 -0.000 0.000 0.267 282 T C 0.707 175.386 174.700 -0.035 0.000 1.164 282 T CA 0.817 62.899 62.100 -0.031 0.000 1.075 282 T CB -0.322 68.525 68.868 -0.035 0.000 0.904 282 T HN 0.251 nan 8.240 nan 0.000 0.540 283 D N 1.799 122.176 120.400 -0.039 0.000 3.133 283 D HA 0.448 5.088 4.640 -0.000 0.000 0.288 283 D C 0.016 176.293 176.300 -0.038 0.000 1.346 283 D CA 0.227 54.200 54.000 -0.044 0.000 0.934 283 D CB -0.603 40.161 40.800 -0.060 0.000 1.042 283 D HN 0.573 nan 8.370 nan 0.000 0.506 284 D N 0.000 120.382 120.400 -0.030 0.000 6.856 284 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 284 D CA 0.000 nan 54.000 nan 0.000 0.868 284 D CB 0.000 nan 40.800 nan 0.000 0.688 284 D HN 0.000 nan 8.370 nan 0.000 0.683