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 2uyf_1_B DATA FIRST_RESID 76 DATA SEQUENCE ALNTLQTALT TRDSFDPFAS TRTFNLAMTD IGEMYLMPPL MEALAQRAPH DATA SEQUENCE IQISTLRPNA GNLKEDMESG AVDLALGLLP ELQTGFFQRR LFRHRYVCMF DATA SEQUENCE RKDHPSAKSP MSLKQFSELE HVGVVALNTG HGEVDGLLER AGIKRRMRLV DATA SEQUENCE VPHFIAIGPI LHSTDLIATV PQRFAVRCEV PFGLTTSPHP AKLPDIAINL DATA SEQUENCE FWHAKYNRDP GNMWLRQLFV ELFSEA 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 76 A HA 0.000 nan 4.320 nan 0.000 0.244 76 A C 0.000 177.584 177.584 0.001 0.000 1.274 76 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 76 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 77 L N 0.370 121.595 121.223 0.003 0.000 2.056 77 L HA 0.164 4.504 4.340 -0.000 0.000 0.207 77 L C 2.272 179.144 176.870 0.003 0.000 1.078 77 L CA 3.071 57.913 54.840 0.003 0.000 0.749 77 L CB -2.635 39.426 42.059 0.003 0.000 0.901 77 L HN 1.078 nan 8.230 nan 0.000 0.433 78 N N -0.167 118.536 118.700 0.005 0.000 2.571 78 N HA 0.086 4.826 4.740 -0.000 0.000 0.189 78 N C 1.887 177.397 175.510 0.001 0.000 1.154 78 N CA 1.743 54.795 53.050 0.003 0.000 0.907 78 N CB -1.127 37.363 38.487 0.005 0.000 0.977 78 N HN 0.847 nan 8.380 nan 0.000 0.449 79 T N -1.216 113.341 114.554 0.004 0.000 3.007 79 T HA 0.362 4.712 4.350 -0.000 0.000 0.270 79 T C 2.420 177.123 174.700 0.005 0.000 1.107 79 T CA 2.016 64.120 62.100 0.007 0.000 1.118 79 T CB -0.594 68.280 68.868 0.010 0.000 0.889 79 T HN 0.688 nan 8.240 nan 0.000 0.506 80 L N 0.008 121.233 121.223 0.003 0.000 2.127 80 L HA 0.477 4.817 4.340 -0.000 0.000 0.203 80 L C 2.905 179.774 176.870 -0.002 0.000 1.080 80 L CA 1.882 56.723 54.840 0.002 0.000 0.768 80 L CB -1.861 40.200 42.059 0.003 0.000 0.924 80 L HN 0.653 nan 8.230 nan 0.000 0.444 81 Q N -0.417 119.380 119.800 -0.004 0.000 2.297 81 Q HA -0.023 4.317 4.340 -0.000 0.000 0.204 81 Q C 2.225 178.215 176.000 -0.018 0.000 0.962 81 Q CA 2.701 58.499 55.803 -0.008 0.000 0.879 81 Q CB -1.766 26.967 28.738 -0.008 0.000 0.947 81 Q HN 0.887 nan 8.270 nan 0.000 0.462 82 T N 0.045 114.585 114.554 -0.022 0.000 2.777 82 T HA 0.276 4.626 4.350 -0.000 0.000 0.266 82 T C 2.332 177.013 174.700 -0.031 0.000 1.040 82 T CA 2.679 64.754 62.100 -0.041 0.000 1.141 82 T CB -0.466 68.377 68.868 -0.042 0.000 0.868 82 T HN 0.777 nan 8.240 nan 0.000 0.444 83 A N 0.700 123.512 122.820 -0.013 0.000 1.897 83 A HA 0.403 4.723 4.320 -0.000 0.000 0.215 83 A C 2.828 180.410 177.584 -0.003 0.000 1.181 83 A CA 2.078 54.113 52.037 -0.004 0.000 0.620 83 A CB -1.078 17.925 19.000 0.005 0.000 0.821 83 A HN 0.988 nan 8.150 nan 0.000 0.443 84 L N -0.295 120.926 121.223 -0.004 0.000 2.141 84 L HA 0.292 4.632 4.340 -0.000 0.000 0.209 84 L C 1.957 178.826 176.870 -0.002 0.000 1.094 84 L CA 2.107 56.946 54.840 -0.001 0.000 0.763 84 L CB -2.619 39.439 42.059 -0.001 0.000 0.908 84 L HN 0.687 nan 8.230 nan 0.000 0.437 85 T N 0.062 114.612 114.554 -0.006 0.000 2.946 85 T HA 0.463 4.813 4.350 -0.000 0.000 0.311 85 T C 0.698 175.399 174.700 0.001 0.000 1.063 85 T CA 0.203 62.300 62.100 -0.005 0.000 1.139 85 T CB -0.935 67.926 68.868 -0.012 0.000 0.994 85 T HN 1.269 nan 8.240 nan 0.000 0.547 86 T N 1.575 116.132 114.554 0.006 0.000 2.834 86 T HA 0.606 4.956 4.350 -0.000 0.000 0.298 86 T C 0.698 175.409 174.700 0.019 0.000 0.966 86 T CA 0.189 62.295 62.100 0.012 0.000 1.141 86 T CB -0.262 68.613 68.868 0.011 0.000 0.905 86 T HN 1.151 nan 8.240 nan 0.000 0.535 87 R N 3.481 123.995 120.500 0.024 0.000 2.298 87 R HA 0.443 4.783 4.340 -0.000 0.000 0.310 87 R C -0.155 176.174 176.300 0.050 0.000 1.068 87 R CA -0.627 55.496 56.100 0.038 0.000 0.957 87 R CB -0.605 29.718 30.300 0.039 0.000 1.003 87 R HN 0.878 nan 8.270 nan 0.000 0.454 88 D N 1.476 121.914 120.400 0.064 0.000 2.487 88 D HA 0.070 4.710 4.640 -0.000 0.000 0.243 88 D C 0.063 176.420 176.300 0.095 0.000 1.154 88 D CA 0.899 54.942 54.000 0.072 0.000 0.876 88 D CB 0.722 41.572 40.800 0.083 0.000 1.161 88 D HN 0.597 nan 8.370 nan 0.000 0.478 89 S N 1.775 117.518 115.700 0.072 0.000 2.558 89 S HA 0.086 4.556 4.470 -0.000 0.000 0.291 89 S C -0.255 174.430 174.600 0.141 0.000 1.306 89 S CA 0.022 58.266 58.200 0.073 0.000 1.056 89 S CB 0.147 63.356 63.200 0.016 0.000 0.836 89 S HN 0.378 nan 8.310 nan 0.000 0.504 90 F N 2.877 122.806 119.950 -0.034 0.000 2.612 90 F HA 0.341 4.868 4.527 -0.000 0.000 0.332 90 F C -0.970 174.742 175.800 -0.148 0.000 1.167 90 F CA -0.925 57.033 58.000 -0.070 0.000 0.970 90 F CB 1.267 40.252 39.000 -0.025 0.000 1.234 90 F HN 0.425 nan 8.300 nan 0.000 0.453 91 D N 8.730 128.662 120.400 -0.779 0.000 2.414 91 D HA 0.371 5.011 4.640 -0.000 0.000 0.232 91 D C -1.876 173.791 176.300 -1.055 0.000 1.070 91 D CA -2.620 50.963 54.000 -0.696 0.000 0.839 91 D CB 2.207 42.775 40.800 -0.386 0.000 1.079 91 D HN 0.223 nan 8.370 nan 0.000 0.521 92 P HA -0.140 nan 4.420 nan 0.000 0.218 92 P C 1.337 178.508 177.300 -0.214 0.000 1.148 92 P CA 0.700 63.276 63.100 -0.873 0.000 0.822 92 P CB 0.100 31.455 31.700 -0.574 0.000 0.784 93 F N 0.034 119.812 119.950 -0.286 0.000 2.325 93 F HA 0.120 4.647 4.527 0.000 0.000 0.299 93 F C 2.443 178.232 175.800 -0.019 0.000 1.090 93 F CA 0.368 58.304 58.000 -0.107 0.000 1.392 93 F CB -1.425 37.532 39.000 -0.073 0.000 1.053 93 F HN -0.004 nan 8.300 nan 0.000 0.521 94 A N -1.509 121.335 122.820 0.040 0.000 2.127 94 A HA 0.115 4.435 4.320 -0.000 0.000 0.204 94 A C 1.289 178.824 177.584 -0.083 0.000 1.243 94 A CA 0.155 52.177 52.037 -0.025 0.000 0.887 94 A CB -0.537 18.412 19.000 -0.086 0.000 0.933 94 A HN 0.069 nan 8.150 nan 0.000 0.479 95 S N 1.194 116.769 115.700 -0.209 0.000 2.558 95 S HA 0.193 4.663 4.470 -0.000 0.000 0.293 95 S C 1.169 175.783 174.600 0.023 0.000 1.292 95 S CA 0.803 58.906 58.200 -0.161 0.000 1.063 95 S CB 0.314 63.332 63.200 -0.305 0.000 0.831 95 S HN 0.650 nan 8.310 nan 0.000 0.499 96 T N 2.373 116.945 114.554 0.030 0.000 3.174 96 T HA 0.282 4.632 4.350 -0.000 0.000 0.269 96 T C 0.489 175.220 174.700 0.051 0.000 1.017 96 T CA -0.512 61.628 62.100 0.066 0.000 0.899 96 T CB -0.093 68.790 68.868 0.024 0.000 1.077 96 T HN 0.625 nan 8.240 nan 0.000 0.552 97 R N 1.677 122.203 120.500 0.044 0.000 2.640 97 R HA 0.202 4.542 4.340 -0.000 0.000 0.270 97 R C -0.710 175.531 176.300 -0.099 0.000 1.024 97 R CA 0.322 56.368 56.100 -0.091 0.000 1.085 97 R CB 0.158 30.325 30.300 -0.221 0.000 0.963 97 R HN 0.151 nan 8.270 nan 0.000 0.426 98 T N 5.132 119.593 114.554 -0.155 0.000 2.767 98 T HA 0.307 4.657 4.350 -0.000 0.000 0.288 98 T C -0.701 173.876 174.700 -0.205 0.000 0.963 98 T CA -0.122 61.940 62.100 -0.065 0.000 1.019 98 T CB 0.275 69.136 68.868 -0.011 0.000 0.923 98 T HN 0.291 nan 8.240 nan 0.000 0.468 99 F N 2.883 122.891 119.950 0.097 0.000 2.436 99 F HA 0.390 4.917 4.527 -0.000 0.000 0.340 99 F C 0.952 176.798 175.800 0.077 0.000 1.113 99 F CA -1.010 57.041 58.000 0.084 0.000 1.022 99 F CB 1.168 40.245 39.000 0.128 0.000 1.128 99 F HN 0.396 nan 8.300 nan 0.000 0.466 100 N N 5.421 124.244 118.700 0.206 0.000 2.424 100 N HA 0.491 5.231 4.740 -0.000 0.000 0.271 100 N C -1.283 174.309 175.510 0.137 0.000 0.985 100 N CA -0.381 52.751 53.050 0.137 0.000 0.921 100 N CB 2.029 40.559 38.487 0.072 0.000 1.149 100 N HN 0.475 nan 8.380 nan 0.000 0.492 101 L N 1.319 122.622 121.223 0.134 0.000 2.356 101 L HA 0.648 4.988 4.340 -0.000 0.000 0.277 101 L C 0.120 177.043 176.870 0.088 0.000 0.996 101 L CA -1.052 53.855 54.840 0.112 0.000 0.822 101 L CB 1.819 43.970 42.059 0.153 0.000 1.256 101 L HN 0.374 nan 8.230 nan 0.000 0.413 102 A N 6.103 128.962 122.820 0.065 0.000 2.290 102 A HA 0.934 5.254 4.320 -0.000 0.000 0.310 102 A C -0.236 177.380 177.584 0.054 0.000 1.202 102 A CA -0.365 51.704 52.037 0.053 0.000 0.837 102 A CB 0.890 19.910 19.000 0.035 0.000 1.139 102 A HN 0.835 nan 8.150 nan 0.000 0.509 103 M N 0.929 120.566 119.600 0.063 0.000 2.773 103 M HA 0.587 5.067 4.480 -0.000 0.000 0.270 103 M C -0.288 176.058 176.300 0.076 0.000 1.238 103 M CA -0.609 54.736 55.300 0.075 0.000 0.832 103 M CB 1.420 34.081 32.600 0.102 0.000 1.672 103 M HN 0.607 nan 8.290 nan 0.000 0.480 104 T N -2.437 112.172 114.554 0.093 0.000 2.824 104 T HA 0.247 4.597 4.350 -0.000 0.000 0.277 104 T C 0.803 175.563 174.700 0.101 0.000 0.975 104 T CA 0.266 62.427 62.100 0.102 0.000 0.966 104 T CB 0.623 69.570 68.868 0.133 0.000 1.054 104 T HN 0.813 nan 8.240 nan 0.000 0.533 105 D N 0.296 120.760 120.400 0.107 0.000 2.178 105 D HA -0.167 4.473 4.640 -0.000 0.000 0.201 105 D C 1.900 178.263 176.300 0.105 0.000 0.980 105 D CA 0.918 54.984 54.000 0.111 0.000 0.842 105 D CB -0.352 40.520 40.800 0.120 0.000 0.948 105 D HN 0.466 nan 8.370 nan 0.000 0.472 106 I N 1.366 121.957 120.570 0.034 0.000 2.226 106 I HA -0.108 4.062 4.170 -0.000 0.000 0.245 106 I C 2.683 178.873 176.117 0.121 0.000 1.100 106 I CA 1.396 62.672 61.300 -0.042 0.000 1.374 106 I CB -1.417 36.441 38.000 -0.236 0.000 1.057 106 I HN 0.193 nan 8.210 nan 0.000 0.413 107 G N 0.353 109.247 108.800 0.157 0.000 2.446 107 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.217 107 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.217 107 G C 1.632 176.627 174.900 0.158 0.000 1.168 107 G CA 0.831 46.050 45.100 0.199 0.000 0.771 107 G HN 0.426 nan 8.290 nan 0.000 0.551 108 E N -0.518 119.757 120.200 0.125 0.000 2.031 108 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 108 E C 2.379 179.032 176.600 0.088 0.000 0.994 108 E CA 1.412 57.872 56.400 0.101 0.000 0.800 108 E CB -0.198 29.556 29.700 0.091 0.000 0.752 108 E HN 0.341 nan 8.360 nan 0.000 0.447 109 M N -0.187 119.480 119.600 0.112 0.000 2.082 109 M HA -0.245 4.235 4.480 -0.000 0.000 0.258 109 M C 1.980 178.332 176.300 0.087 0.000 1.069 109 M CA 1.753 57.117 55.300 0.108 0.000 1.102 109 M CB -0.559 32.143 32.600 0.170 0.000 1.336 109 M HN 0.310 nan 8.290 nan 0.000 0.404 110 Y N -0.371 119.925 120.300 -0.007 0.000 2.231 110 Y HA 0.053 4.603 4.550 -0.000 0.000 0.294 110 Y C 1.658 177.510 175.900 -0.080 0.000 1.120 110 Y CA 1.778 59.846 58.100 -0.054 0.000 1.141 110 Y CB -0.162 38.258 38.460 -0.066 0.000 1.022 110 Y HN 0.271 nan 8.280 nan 0.000 0.523 111 L N -0.991 120.088 121.223 -0.239 0.000 2.162 111 L HA -0.125 4.215 4.340 -0.000 0.000 0.205 111 L C 2.260 179.041 176.870 -0.149 0.000 1.086 111 L CA 0.368 54.953 54.840 -0.425 0.000 0.778 111 L CB -0.440 41.474 42.059 -0.242 0.000 0.928 111 L HN 0.202 nan 8.230 nan 0.000 0.446 112 M N -0.112 119.458 119.600 -0.051 0.000 2.086 112 M HA -0.077 4.403 4.480 -0.000 0.000 0.261 112 M C -0.122 176.165 176.300 -0.022 0.000 1.067 112 M CA 1.874 57.173 55.300 -0.002 0.000 1.116 112 M CB -2.247 30.375 32.600 0.036 0.000 1.348 112 M HN 0.022 nan 8.290 nan 0.000 0.407 113 P HA -0.098 nan 4.420 nan 0.000 0.214 113 P C -1.284 175.979 177.300 -0.062 0.000 1.163 113 P CA 1.671 64.740 63.100 -0.052 0.000 0.883 113 P CB -1.464 30.197 31.700 -0.065 0.000 0.788 114 P HA -0.099 nan 4.420 nan 0.000 0.219 114 P C 1.674 178.917 177.300 -0.095 0.000 1.150 114 P CA 0.820 63.867 63.100 -0.088 0.000 0.814 114 P CB -0.417 31.227 31.700 -0.094 0.000 0.787 115 L N -1.171 120.037 121.223 -0.024 0.000 2.017 115 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 115 L C 2.220 179.044 176.870 -0.077 0.000 1.073 115 L CA 2.122 56.904 54.840 -0.098 0.000 0.745 115 L CB -1.164 40.828 42.059 -0.111 0.000 0.894 115 L HN -0.175 nan 8.230 nan 0.000 0.432 116 M N -0.693 118.886 119.600 -0.035 0.000 2.175 116 M HA -0.186 4.294 4.480 -0.000 0.000 0.264 116 M C 2.231 178.515 176.300 -0.026 0.000 1.063 116 M CA 1.494 56.787 55.300 -0.012 0.000 1.119 116 M CB -1.347 31.254 32.600 0.002 0.000 1.377 116 M HN 0.444 nan 8.290 nan 0.000 0.415 117 E N 0.216 120.388 120.200 -0.047 0.000 2.058 117 E HA -0.172 4.178 4.350 -0.000 0.000 0.194 117 E C 1.988 178.552 176.600 -0.060 0.000 0.997 117 E CA 1.498 57.865 56.400 -0.055 0.000 0.801 117 E CB 0.107 29.766 29.700 -0.069 0.000 0.746 117 E HN 0.443 nan 8.360 nan 0.000 0.450 118 A N 0.954 123.724 122.820 -0.085 0.000 1.877 118 A HA -0.147 4.173 4.320 -0.000 0.000 0.216 118 A C 2.209 179.784 177.584 -0.016 0.000 1.186 118 A CA 1.155 53.141 52.037 -0.084 0.000 0.620 118 A CB -0.703 18.198 19.000 -0.165 0.000 0.822 118 A HN 0.297 nan 8.150 nan 0.000 0.443 119 L N -0.634 120.592 121.223 0.006 0.000 2.127 119 L HA -0.222 4.118 4.340 -0.000 0.000 0.211 119 L C 3.060 179.961 176.870 0.052 0.000 1.089 119 L CA 0.914 55.806 54.840 0.088 0.000 0.757 119 L CB -0.669 41.455 42.059 0.109 0.000 0.899 119 L HN 0.455 nan 8.230 nan 0.000 0.434 120 A N -0.373 122.449 122.820 0.004 0.000 1.948 120 A HA -0.239 4.081 4.320 -0.000 0.000 0.220 120 A C 2.211 179.768 177.584 -0.044 0.000 1.177 120 A CA 1.667 53.686 52.037 -0.029 0.000 0.636 120 A CB -0.272 18.706 19.000 -0.037 0.000 0.815 120 A HN 0.465 nan 8.150 nan 0.000 0.449 121 Q N -1.432 118.357 119.800 -0.019 0.000 2.396 121 Q HA 0.123 4.463 4.340 -0.000 0.000 0.209 121 Q C 1.779 177.790 176.000 0.020 0.000 0.906 121 Q CA 0.560 56.346 55.803 -0.027 0.000 0.927 121 Q CB 0.188 28.914 28.738 -0.020 0.000 1.069 121 Q HN 0.736 nan 8.270 nan 0.000 0.523 122 R N -0.350 120.217 120.500 0.112 0.000 2.287 122 R HA 0.386 4.726 4.340 -0.000 0.000 0.197 122 R C 0.252 176.747 176.300 0.323 0.000 0.900 122 R CA 0.668 56.937 56.100 0.282 0.000 1.052 122 R CB 1.017 31.548 30.300 0.386 0.000 1.117 122 R HN -0.052 nan 8.270 nan 0.000 0.568 123 A N 1.425 124.366 122.820 0.202 0.000 3.158 123 A HA 0.348 4.668 4.320 -0.000 0.000 0.302 123 A C -2.408 175.187 177.584 0.017 0.000 1.162 123 A CA -0.930 51.187 52.037 0.133 0.000 0.824 123 A CB 0.807 19.917 19.000 0.182 0.000 1.322 123 A HN -0.100 nan 8.150 nan 0.000 0.510 124 P HA -0.074 nan 4.420 nan 0.000 0.230 124 P C 0.685 177.691 177.300 -0.490 0.000 1.158 124 P CA 1.235 64.114 63.100 -0.369 0.000 0.769 124 P CB 0.092 31.452 31.700 -0.567 0.000 0.807 125 H N -1.833 117.262 119.070 0.042 0.000 2.986 125 H HA 0.228 4.784 4.556 -0.000 0.000 0.267 125 H C 1.236 176.607 175.328 0.072 0.000 1.072 125 H CA -0.390 55.681 56.048 0.039 0.000 1.202 125 H CB 0.271 30.038 29.762 0.008 0.000 1.535 125 H HN 0.225 nan 8.280 nan 0.000 0.522 126 I N 0.235 120.919 120.570 0.190 0.000 3.004 126 I HA 0.199 4.369 4.170 -0.000 0.000 0.287 126 I C -0.319 175.925 176.117 0.212 0.000 1.144 126 I CA -0.453 60.996 61.300 0.248 0.000 1.353 126 I CB 0.843 39.104 38.000 0.434 0.000 1.417 126 I HN -0.133 nan 8.210 nan 0.000 0.602 127 Q N 3.497 123.425 119.800 0.215 0.000 2.342 127 Q HA 0.594 4.934 4.340 -0.000 0.000 0.267 127 Q C -1.165 174.980 176.000 0.242 0.000 1.038 127 Q CA -0.900 55.011 55.803 0.179 0.000 0.832 127 Q CB 2.793 31.601 28.738 0.116 0.000 1.323 127 Q HN 0.493 nan 8.270 nan 0.000 0.448 128 I N 1.172 121.866 120.570 0.206 0.000 2.412 128 I HA 0.403 4.573 4.170 -0.000 0.000 0.296 128 I C -0.207 176.003 176.117 0.156 0.000 0.987 128 I CA -0.321 61.110 61.300 0.218 0.000 1.180 128 I CB 1.589 39.708 38.000 0.198 0.000 1.340 128 I HN 0.478 nan 8.210 nan 0.000 0.455 129 S N 3.985 119.778 115.700 0.155 0.000 2.557 129 S HA 0.738 5.208 4.470 -0.000 0.000 0.291 129 S C -0.282 174.388 174.600 0.116 0.000 1.116 129 S CA -0.383 57.885 58.200 0.113 0.000 0.992 129 S CB 1.333 64.586 63.200 0.090 0.000 1.028 129 S HN 0.806 nan 8.310 nan 0.000 0.484 130 T N 2.495 117.107 114.554 0.097 0.000 2.949 130 T HA 0.864 5.214 4.350 -0.000 0.000 0.287 130 T C -0.810 173.932 174.700 0.069 0.000 1.034 130 T CA -0.782 61.373 62.100 0.093 0.000 1.018 130 T CB 1.246 70.172 68.868 0.098 0.000 1.135 130 T HN 0.752 nan 8.240 nan 0.000 0.532 131 L N -1.648 119.613 121.223 0.062 0.000 2.622 131 L HA 0.684 5.024 4.340 -0.000 0.000 0.258 131 L C -0.939 175.956 176.870 0.040 0.000 0.996 131 L CA -1.320 53.547 54.840 0.045 0.000 0.858 131 L CB 0.973 43.056 42.059 0.040 0.000 1.449 131 L HN 0.644 nan 8.230 nan 0.000 0.411 132 R N 1.654 122.171 120.500 0.028 0.000 2.390 132 R HA 0.371 4.711 4.340 -0.000 0.000 0.291 132 R C -1.696 174.617 176.300 0.021 0.000 1.070 132 R CA -1.726 54.390 56.100 0.026 0.000 1.014 132 R CB 0.816 31.124 30.300 0.012 0.000 1.007 132 R HN 0.482 nan 8.270 nan 0.000 0.466 133 P HA -0.104 nan 4.420 nan 0.000 0.216 133 P C 0.578 177.874 177.300 -0.007 0.000 1.153 133 P CA 1.379 64.476 63.100 -0.005 0.000 0.848 133 P CB 0.029 31.717 31.700 -0.020 0.000 0.787 134 N N -0.324 118.382 118.700 0.010 0.000 3.243 134 N HA 0.439 5.179 4.740 -0.000 0.000 0.310 134 N C 0.316 175.836 175.510 0.017 0.000 1.313 134 N CA 0.377 53.435 53.050 0.013 0.000 1.204 134 N CB -1.026 nan 38.487 nan 0.000 1.483 134 N HN 0.256 nan 8.380 nan 0.000 0.553 135 A N -0.059 122.766 122.820 0.009 0.000 3.330 135 A HA 0.671 4.991 4.320 -0.000 0.000 0.256 135 A C 0.754 178.344 177.584 0.010 0.000 1.185 135 A CA 0.065 52.110 52.037 0.012 0.000 0.940 135 A CB -0.450 18.560 19.000 0.016 0.000 1.397 135 A HN 1.848 nan 8.150 nan 0.000 0.678 136 G N -0.002 108.802 108.800 0.006 0.000 2.871 136 G HA2 0.442 4.402 3.960 -0.000 0.000 0.262 136 G HA3 0.442 4.402 3.960 -0.000 0.000 0.262 136 G C 0.625 175.530 174.900 0.008 0.000 1.126 136 G CA 0.927 46.032 45.100 0.008 0.000 1.130 136 G HN 2.576 nan 8.290 nan 0.000 0.549 137 N N -2.064 116.638 118.700 0.003 0.000 2.753 137 N HA 0.024 4.764 4.740 -0.000 0.000 0.252 137 N C 1.785 177.305 175.510 0.016 0.000 1.071 137 N CA 1.445 54.500 53.050 0.008 0.000 0.690 137 N CB -1.636 36.861 38.487 0.017 0.000 0.906 137 N HN 1.934 nan 8.380 nan 0.000 0.552 138 L N 0.004 121.226 121.223 -0.002 0.000 1.997 138 L HA -0.168 4.172 4.340 -0.000 0.000 0.216 138 L C 2.523 179.421 176.870 0.046 0.000 1.074 138 L CA 3.426 58.267 54.840 0.002 0.000 0.763 138 L CB -0.624 41.404 42.059 -0.052 0.000 0.890 138 L HN 0.803 nan 8.230 nan 0.000 0.434 139 K N -0.658 119.756 120.400 0.023 0.000 2.044 139 K HA -0.277 4.043 4.320 -0.000 0.000 0.210 139 K C 2.212 178.947 176.600 0.224 0.000 1.049 139 K CA 2.078 58.451 56.287 0.144 0.000 0.927 139 K CB -0.358 32.169 32.500 0.046 0.000 0.713 139 K HN 0.570 nan 8.250 nan 0.000 0.443 140 E N -0.011 120.256 120.200 0.112 0.000 2.077 140 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 140 E C 1.264 177.900 176.600 0.060 0.000 0.989 140 E CA 1.606 58.051 56.400 0.077 0.000 0.800 140 E CB 0.028 29.756 29.700 0.046 0.000 0.746 140 E HN 0.367 nan 8.360 nan 0.000 0.452 141 D N -0.040 120.397 120.400 0.062 0.000 2.178 141 D HA -0.126 4.514 4.640 -0.000 0.000 0.202 141 D C 1.952 178.285 176.300 0.055 0.000 0.974 141 D CA 0.959 54.986 54.000 0.046 0.000 0.841 141 D CB -0.100 40.723 40.800 0.038 0.000 0.953 141 D HN 0.343 nan 8.370 nan 0.000 0.478 142 M N 0.233 119.907 119.600 0.123 0.000 2.254 142 M HA -0.055 4.425 4.480 -0.000 0.000 0.265 142 M C 1.916 178.237 176.300 0.035 0.000 1.066 142 M CA 0.961 56.360 55.300 0.164 0.000 1.123 142 M CB -0.118 32.736 32.600 0.423 0.000 1.388 142 M HN -0.054 nan 8.290 nan 0.000 0.425 143 E N 0.536 120.694 120.200 -0.069 0.000 2.077 143 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 143 E C 1.970 178.476 176.600 -0.156 0.000 0.989 143 E CA 1.766 57.927 56.400 -0.399 0.000 0.800 143 E CB -0.097 29.475 29.700 -0.213 0.000 0.746 143 E HN 0.507 nan 8.360 nan 0.000 0.452 144 S N -0.978 114.705 115.700 -0.029 0.000 2.562 144 S HA 0.153 4.623 4.470 -0.000 0.000 0.221 144 S C 1.635 176.272 174.600 0.063 0.000 0.975 144 S CA 0.364 58.579 58.200 0.026 0.000 0.918 144 S CB 0.528 63.737 63.200 0.015 0.000 0.772 144 S HN 0.411 nan 8.310 nan 0.000 0.531 145 G N 0.757 109.556 108.800 -0.002 0.000 2.176 145 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.253 145 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.253 145 G C 1.029 175.832 174.900 -0.162 0.000 0.979 145 G CA 0.168 45.125 45.100 -0.238 0.000 0.641 145 G HN 1.138 nan 8.290 nan 0.000 0.530 146 A N -0.856 121.927 122.820 -0.062 0.000 1.972 146 A HA 0.454 4.774 4.320 -0.000 0.000 0.219 146 A C 1.264 178.833 177.584 -0.025 0.000 1.169 146 A CA 1.973 53.990 52.037 -0.033 0.000 0.635 146 A CB 0.109 19.107 19.000 -0.004 0.000 0.810 146 A HN 1.155 nan 8.150 nan 0.000 0.446 147 V N 0.782 120.686 119.914 -0.017 0.000 2.409 147 V HA 0.185 4.304 4.120 -0.000 0.000 0.291 147 V C -0.036 176.062 176.094 0.008 0.000 1.020 147 V CA -0.607 61.705 62.300 0.020 0.000 0.848 147 V CB 1.644 33.501 31.823 0.055 0.000 0.990 147 V HN 0.453 nan 8.190 nan 0.000 0.430 148 D N 3.604 124.024 120.400 0.033 0.000 2.137 148 D HA 0.144 4.784 4.640 -0.000 0.000 0.202 148 D C 0.161 176.529 176.300 0.114 0.000 0.970 148 D CA 1.268 55.290 54.000 0.037 0.000 0.837 148 D CB 0.746 41.646 40.800 0.167 0.000 0.981 148 D HN 0.293 nan 8.370 nan 0.000 0.475 149 L N -0.703 120.589 121.223 0.116 0.000 2.469 149 L HA 0.611 4.951 4.340 -0.000 0.000 0.256 149 L C -1.275 175.651 176.870 0.094 0.000 1.006 149 L CA -0.938 53.971 54.840 0.116 0.000 0.832 149 L CB 2.526 44.555 42.059 -0.050 0.000 1.421 149 L HN -0.204 nan 8.230 nan 0.000 0.410 150 A N 1.881 124.786 122.820 0.141 0.000 2.449 150 A HA 0.940 5.260 4.320 -0.000 0.000 0.302 150 A C -1.666 176.013 177.584 0.158 0.000 1.048 150 A CA -0.387 51.715 52.037 0.109 0.000 0.708 150 A CB 1.702 20.742 19.000 0.066 0.000 1.274 150 A HN 0.477 nan 8.150 nan 0.000 0.410 151 L N 1.364 122.641 121.223 0.091 0.000 2.386 151 L HA 0.892 5.232 4.340 -0.000 0.000 0.271 151 L C 0.741 177.664 176.870 0.088 0.000 0.993 151 L CA 0.817 55.709 54.840 0.087 0.000 0.819 151 L CB 2.134 44.195 42.059 0.004 0.000 1.294 151 L HN 1.542 nan 8.230 nan 0.000 0.414 152 G N 0.918 109.776 108.800 0.098 0.000 2.288 152 G HA2 0.023 3.983 3.960 -0.000 0.000 0.227 152 G HA3 0.023 3.983 3.960 -0.000 0.000 0.227 152 G C -0.410 174.564 174.900 0.123 0.000 1.339 152 G CA -0.605 44.528 45.100 0.054 0.000 1.057 152 G HN 0.284 nan 8.290 nan 0.000 0.470 153 L N 0.416 121.678 121.223 0.065 0.000 2.185 153 L HA 0.417 4.757 4.340 -0.000 0.000 0.198 153 L C 1.812 178.688 176.870 0.010 0.000 1.079 153 L CA 1.383 56.266 54.840 0.073 0.000 0.780 153 L CB -1.585 40.487 42.059 0.022 0.000 0.955 153 L HN 0.825 nan 8.230 nan 0.000 0.462 154 L N 1.217 122.348 121.223 -0.154 0.000 3.795 154 L HA -0.192 4.148 4.340 -0.000 0.000 0.489 154 L C -1.273 175.361 176.870 -0.393 0.000 1.259 154 L CA -0.500 54.106 54.840 -0.391 0.000 0.765 154 L CB -1.452 40.144 42.059 -0.773 0.000 1.519 154 L HN 0.207 nan 8.230 nan 0.000 0.842 155 P HA -0.172 nan 4.420 nan 0.000 0.219 155 P C 1.200 178.397 177.300 -0.172 0.000 1.146 155 P CA 1.246 64.268 63.100 -0.130 0.000 0.808 155 P CB 0.224 31.877 31.700 -0.079 0.000 0.779 156 E N -0.174 119.895 120.200 -0.219 0.000 2.409 156 E HA -0.001 4.349 4.350 -0.000 0.000 0.198 156 E C 0.857 177.262 176.600 -0.323 0.000 1.024 156 E CA 0.349 56.620 56.400 -0.216 0.000 0.861 156 E CB -0.231 29.358 29.700 -0.185 0.000 0.788 156 E HN 0.436 nan 8.360 nan 0.000 0.521 157 L N 2.217 123.124 121.223 -0.527 0.000 2.356 157 L HA 0.072 4.412 4.340 -0.000 0.000 0.282 157 L C 1.130 177.792 176.870 -0.346 0.000 1.132 157 L CA -0.177 54.155 54.840 -0.847 0.000 0.923 157 L CB 0.376 41.617 42.059 -1.364 0.000 1.278 157 L HN -0.112 nan 8.230 nan 0.000 0.436 158 Q N 0.871 120.606 119.800 -0.108 0.000 2.175 158 Q HA 0.247 4.587 4.340 -0.000 0.000 0.177 158 Q C 0.285 176.366 176.000 0.134 0.000 0.636 158 Q CA 0.051 55.873 55.803 0.032 0.000 0.657 158 Q CB 0.044 28.778 28.738 -0.006 0.000 1.760 158 Q HN 0.381 nan 8.270 nan 0.000 0.417 159 T N 1.248 115.865 114.554 0.104 0.000 2.829 159 T HA 0.335 4.685 4.350 -0.000 0.000 0.293 159 T C 0.799 175.554 174.700 0.092 0.000 0.970 159 T CA 1.292 63.425 62.100 0.055 0.000 1.168 159 T CB -0.011 68.877 68.868 0.032 0.000 0.911 159 T HN 0.689 nan 8.240 nan 0.000 0.535 160 G N 2.906 111.643 108.800 -0.104 0.000 2.176 160 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.232 160 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.232 160 G C -0.095 174.360 174.900 -0.741 0.000 0.986 160 G CA -0.595 44.272 45.100 -0.387 0.000 0.643 160 G HN 0.609 nan 8.290 nan 0.000 0.522 161 F N 0.043 119.823 119.950 -0.284 0.000 2.520 161 F HA 0.778 5.304 4.527 -0.000 0.000 0.322 161 F C 0.215 175.811 175.800 -0.338 0.000 1.103 161 F CA -1.271 56.618 58.000 -0.185 0.000 0.926 161 F CB 1.321 40.320 39.000 -0.001 0.000 1.154 161 F HN -0.058 nan 8.300 nan 0.000 0.453 162 F N 1.663 121.297 119.950 -0.527 0.000 2.377 162 F HA 0.549 5.076 4.527 -0.000 0.000 0.328 162 F C 0.104 175.340 175.800 -0.940 0.000 1.094 162 F CA -0.610 56.851 58.000 -0.897 0.000 1.093 162 F CB 1.306 39.320 39.000 -1.643 0.000 1.214 162 F HN 0.430 nan 8.300 nan 0.000 0.518 163 Q N 1.366 120.795 119.800 -0.618 0.000 2.501 163 Q HA 0.736 5.076 4.340 -0.000 0.000 0.288 163 Q C -1.510 174.271 176.000 -0.365 0.000 1.051 163 Q CA -1.390 54.015 55.803 -0.664 0.000 0.788 163 Q CB 3.250 31.474 28.738 -0.856 0.000 1.469 163 Q HN 0.746 nan 8.270 nan 0.000 0.416 164 R N 0.786 121.141 120.500 -0.242 0.000 2.535 164 R HA 0.403 4.743 4.340 -0.000 0.000 0.274 164 R C -1.510 174.722 176.300 -0.114 0.000 1.090 164 R CA -0.627 55.449 56.100 -0.040 0.000 0.930 164 R CB 2.207 32.639 30.300 0.221 0.000 1.223 164 R HN 0.777 nan 8.270 nan 0.000 0.441 165 R N 3.451 123.894 120.500 -0.096 0.000 2.442 165 R HA 0.112 4.452 4.340 -0.000 0.000 0.291 165 R C 0.132 176.395 176.300 -0.061 0.000 1.069 165 R CA -0.183 55.850 56.100 -0.112 0.000 1.022 165 R CB 0.763 31.016 30.300 -0.078 0.000 0.976 165 R HN 0.534 nan 8.270 nan 0.000 0.443 166 L N 5.153 126.296 121.223 -0.133 0.000 2.356 166 L HA 0.357 4.697 4.340 -0.000 0.000 0.193 166 L C 0.054 176.988 176.870 0.106 0.000 1.087 166 L CA 1.296 56.127 54.840 -0.015 0.000 0.817 166 L CB -0.187 41.822 42.059 -0.084 0.000 1.035 166 L HN 0.679 nan 8.230 nan 0.000 0.482 167 F N -3.005 116.964 119.950 0.032 0.000 2.877 167 F HA 0.606 5.133 4.527 -0.000 0.000 0.319 167 F C -0.710 175.065 175.800 -0.042 0.000 1.174 167 F CA -1.632 56.379 58.000 0.019 0.000 0.903 167 F CB 0.945 39.981 39.000 0.060 0.000 1.357 167 F HN -0.383 nan 8.300 nan 0.000 0.472 168 R N -0.067 120.612 120.500 0.299 0.000 2.562 168 R HA 0.395 4.735 4.340 -0.000 0.000 0.298 168 R C -1.444 175.009 176.300 0.255 0.000 0.961 168 R CA -0.974 55.215 56.100 0.149 0.000 0.881 168 R CB 1.528 31.893 30.300 0.109 0.000 1.159 168 R HN 0.726 nan 8.270 nan 0.000 0.450 169 H N 2.413 121.555 119.070 0.120 0.000 2.767 169 H HA 0.166 4.722 4.556 -0.000 0.000 0.316 169 H C -0.088 175.232 175.328 -0.013 0.000 1.059 169 H CA -0.218 55.827 56.048 -0.005 0.000 1.461 169 H CB 0.891 30.614 29.762 -0.064 0.000 1.475 169 H HN 0.150 nan 8.280 nan 0.000 0.531 170 R N 3.273 123.801 120.500 0.045 0.000 2.387 170 R HA 0.217 4.557 4.340 -0.000 0.000 0.314 170 R C -1.132 175.129 176.300 -0.065 0.000 0.958 170 R CA -0.774 55.356 56.100 0.050 0.000 0.846 170 R CB 1.233 31.562 30.300 0.050 0.000 1.147 170 R HN 0.543 nan 8.270 nan 0.000 0.447 171 Y N 1.906 122.240 120.300 0.057 0.000 2.304 171 Y HA 0.297 4.847 4.550 -0.000 0.000 0.328 171 Y C 0.747 176.723 175.900 0.126 0.000 1.123 171 Y CA -0.238 57.901 58.100 0.066 0.000 1.218 171 Y CB 1.376 39.821 38.460 -0.025 0.000 1.207 171 Y HN 0.324 nan 8.280 nan 0.000 0.495 172 V N -0.742 119.347 119.914 0.292 0.000 3.158 172 V HA 0.645 4.765 4.120 -0.000 0.000 0.311 172 V C -0.839 175.503 176.094 0.414 0.000 1.181 172 V CA -1.455 61.020 62.300 0.291 0.000 1.054 172 V CB 1.573 33.474 31.823 0.131 0.000 1.085 172 V HN 0.758 nan 8.190 nan 0.000 0.446 173 C N 2.486 121.956 119.300 0.283 0.000 2.319 173 C HA 0.779 5.239 4.460 -0.000 0.000 0.335 173 C C 0.039 175.153 174.990 0.206 0.000 1.274 173 C CA -0.196 59.000 59.018 0.298 0.000 1.806 173 C CB 0.293 28.174 27.740 0.237 0.000 2.329 173 C HN 0.976 nan 8.230 nan 0.000 0.524 174 M N 4.748 124.477 119.600 0.215 0.000 2.393 174 M HA 0.814 5.294 4.480 -0.000 0.000 0.316 174 M C -1.250 175.129 176.300 0.132 0.000 1.087 174 M CA -0.193 55.119 55.300 0.019 0.000 0.937 174 M CB 1.082 33.743 32.600 0.102 0.000 1.668 174 M HN 0.796 nan 8.290 nan 0.000 0.438 175 F N 0.997 120.989 119.950 0.069 0.000 2.713 175 F HA 0.601 5.127 4.527 -0.000 0.000 0.311 175 F C -1.022 174.843 175.800 0.107 0.000 1.141 175 F CA -1.470 56.568 58.000 0.063 0.000 0.939 175 F CB 0.725 39.683 39.000 -0.069 0.000 1.325 175 F HN 0.646 nan 8.300 nan 0.000 0.453 176 R N 0.745 121.463 120.500 0.364 0.000 2.694 176 R HA 0.324 4.664 4.340 -0.000 0.000 0.268 176 R C 0.598 177.061 176.300 0.273 0.000 1.061 176 R CA -0.440 55.807 56.100 0.246 0.000 1.133 176 R CB 0.874 31.282 30.300 0.180 0.000 1.020 176 R HN 0.663 nan 8.270 nan 0.000 0.475 177 K N 0.790 121.287 120.400 0.161 0.000 2.059 177 K HA -0.126 4.194 4.320 -0.000 0.000 0.212 177 K C 0.421 177.127 176.600 0.178 0.000 1.050 177 K CA 2.207 58.577 56.287 0.137 0.000 0.927 177 K CB -0.458 32.098 32.500 0.094 0.000 0.714 177 K HN 0.743 nan 8.250 nan 0.000 0.447 178 D N -0.668 119.823 120.400 0.152 0.000 2.738 178 D HA 0.049 4.689 4.640 -0.000 0.000 0.246 178 D C -0.212 176.164 176.300 0.125 0.000 1.270 178 D CA -0.168 53.904 54.000 0.119 0.000 0.833 178 D CB -0.435 40.400 40.800 0.059 0.000 1.040 178 D HN 0.360 nan 8.370 nan 0.000 0.487 179 H N 2.542 121.677 119.070 0.109 0.000 3.034 179 H HA -0.012 4.544 4.556 -0.000 0.000 0.324 179 H C -1.123 174.201 175.328 -0.007 0.000 1.015 179 H CA -0.572 55.507 56.048 0.051 0.000 1.429 179 H CB 1.486 31.284 29.762 0.059 0.000 1.429 179 H HN -0.017 nan 8.280 nan 0.000 0.585 180 P HA -0.139 nan 4.420 nan 0.000 0.218 180 P C 0.867 178.202 177.300 0.058 0.000 1.148 180 P CA 1.721 64.798 63.100 -0.038 0.000 0.822 180 P CB 0.416 32.043 31.700 -0.121 0.000 0.784 181 S N -2.858 112.957 115.700 0.191 0.000 2.651 181 S HA 0.423 4.893 4.470 -0.000 0.000 0.259 181 S C 0.999 175.562 174.600 -0.060 0.000 1.073 181 S CA -0.032 58.209 58.200 0.069 0.000 1.090 181 S CB -0.408 62.814 63.200 0.036 0.000 1.042 181 S HN 0.199 nan 8.310 nan 0.000 0.581 182 A N 2.225 124.903 122.820 -0.238 0.000 2.524 182 A HA 0.518 4.838 4.320 -0.000 0.000 0.250 182 A C 0.016 177.324 177.584 -0.459 0.000 1.078 182 A CA 0.041 51.620 52.037 -0.764 0.000 0.761 182 A CB 0.024 17.848 19.000 -1.960 0.000 1.012 182 A HN 0.519 nan 8.150 nan 0.000 0.500 183 K N 1.176 121.404 120.400 -0.286 0.000 2.221 183 K HA 0.619 4.939 4.320 -0.000 0.000 0.243 183 K C -0.369 176.280 176.600 0.081 0.000 0.968 183 K CA -0.450 55.809 56.287 -0.047 0.000 0.846 183 K CB 1.929 34.415 32.500 -0.024 0.000 1.141 183 K HN 0.532 nan 8.250 nan 0.000 0.434 184 S N 2.061 117.854 115.700 0.155 0.000 2.552 184 S HA 0.440 4.910 4.470 -0.000 0.000 0.314 184 S C -2.443 172.209 174.600 0.087 0.000 1.099 184 S CA -1.409 56.885 58.200 0.157 0.000 1.070 184 S CB 0.536 63.845 63.200 0.182 0.000 0.998 184 S HN 0.452 nan 8.310 nan 0.000 0.474 185 P HA 0.191 nan 4.420 nan 0.000 0.276 185 P C -0.439 176.892 177.300 0.051 0.000 1.243 185 P CA -0.429 62.709 63.100 0.064 0.000 0.768 185 P CB 0.505 32.231 31.700 0.044 0.000 0.856 186 M N 2.818 122.453 119.600 0.057 0.000 2.238 186 M HA 0.130 4.610 4.480 -0.000 0.000 0.347 186 M C 0.492 176.801 176.300 0.017 0.000 1.173 186 M CA -0.050 55.264 55.300 0.023 0.000 1.147 186 M CB 0.615 33.234 32.600 0.030 0.000 1.547 186 M HN 0.550 nan 8.290 nan 0.000 0.455 187 S N 4.637 120.348 115.700 0.018 0.000 2.617 187 S HA 0.198 4.668 4.470 -0.000 0.000 0.269 187 S C 0.959 175.593 174.600 0.056 0.000 1.292 187 S CA -0.986 57.230 58.200 0.027 0.000 1.010 187 S CB 1.113 64.327 63.200 0.024 0.000 0.944 187 S HN 0.952 nan 8.310 nan 0.000 0.536 188 L N 0.989 122.241 121.223 0.049 0.000 2.083 188 L HA -0.107 4.233 4.340 -0.000 0.000 0.209 188 L C 2.724 179.682 176.870 0.147 0.000 1.083 188 L CA 1.720 56.612 54.840 0.086 0.000 0.752 188 L CB -0.517 41.569 42.059 0.045 0.000 0.899 188 L HN 0.963 nan 8.230 nan 0.000 0.433 189 K N -0.190 120.264 120.400 0.089 0.000 2.009 189 K HA -0.293 4.027 4.320 -0.000 0.000 0.210 189 K C 2.079 178.725 176.600 0.077 0.000 1.049 189 K CA 1.930 58.262 56.287 0.075 0.000 0.929 189 K CB -0.139 32.386 32.500 0.042 0.000 0.714 189 K HN 0.333 nan 8.250 nan 0.000 0.440 190 Q N -0.284 119.552 119.800 0.060 0.000 2.084 190 Q HA -0.214 4.126 4.340 -0.000 0.000 0.202 190 Q C 2.000 178.031 176.000 0.051 0.000 0.978 190 Q CA 1.788 57.607 55.803 0.026 0.000 0.844 190 Q CB -0.260 28.467 28.738 -0.019 0.000 0.898 190 Q HN 0.375 nan 8.270 nan 0.000 0.426 191 F N 0.747 120.679 119.950 -0.029 0.000 2.087 191 F HA -0.288 4.239 4.527 -0.000 0.000 0.299 191 F C 2.162 178.053 175.800 0.151 0.000 1.100 191 F CA 2.057 60.074 58.000 0.029 0.000 1.226 191 F CB -0.319 38.694 39.000 0.023 0.000 0.983 191 F HN 0.023 nan 8.300 nan 0.000 0.479 192 S N -0.637 115.172 115.700 0.183 0.000 2.481 192 S HA -0.109 4.361 4.470 -0.000 0.000 0.231 192 S C 1.700 176.322 174.600 0.037 0.000 0.996 192 S CA 1.002 59.259 58.200 0.095 0.000 0.942 192 S CB -0.264 63.008 63.200 0.120 0.000 0.768 192 S HN 0.517 nan 8.310 nan 0.000 0.520 193 E N 0.075 120.284 120.200 0.015 0.000 2.170 193 E HA 0.060 4.410 4.350 -0.000 0.000 0.191 193 E C -0.002 176.573 176.600 -0.042 0.000 0.981 193 E CA 0.209 56.602 56.400 -0.010 0.000 0.830 193 E CB 0.127 29.819 29.700 -0.013 0.000 0.775 193 E HN 0.192 nan 8.360 nan 0.000 0.470 194 L N 1.448 122.609 121.223 -0.104 0.000 2.479 194 L HA 0.146 4.486 4.340 -0.000 0.000 0.248 194 L C 0.360 177.109 176.870 -0.201 0.000 1.205 194 L CA 0.438 55.167 54.840 -0.184 0.000 0.817 194 L CB 0.398 42.266 42.059 -0.318 0.000 1.162 194 L HN -0.042 nan 8.230 nan 0.000 0.486 195 E N 0.170 120.250 120.200 -0.199 0.000 2.214 195 E HA 0.354 4.704 4.350 -0.000 0.000 0.274 195 E C -0.992 175.445 176.600 -0.271 0.000 0.977 195 E CA -0.551 55.780 56.400 -0.115 0.000 0.827 195 E CB 1.253 30.927 29.700 -0.043 0.000 1.130 195 E HN 0.440 nan 8.360 nan 0.000 0.394 196 H N 0.230 119.250 119.070 -0.084 0.000 2.622 196 H HA 0.364 4.920 4.556 -0.000 0.000 0.363 196 H C -0.657 174.656 175.328 -0.025 0.000 1.151 196 H CA -0.923 55.083 56.048 -0.070 0.000 1.184 196 H CB 1.790 31.482 29.762 -0.117 0.000 1.643 196 H HN 0.192 nan 8.280 nan 0.000 0.531 197 V N 0.987 120.964 119.914 0.105 0.000 2.472 197 V HA 0.548 4.668 4.120 -0.000 0.000 0.290 197 V C 0.763 176.904 176.094 0.078 0.000 1.037 197 V CA -0.810 61.530 62.300 0.066 0.000 0.908 197 V CB 1.404 33.251 31.823 0.039 0.000 0.985 197 V HN 0.892 nan 8.190 nan 0.000 0.454 198 G N 1.533 110.348 108.800 0.025 0.000 2.448 198 G HA2 0.602 4.562 3.960 -0.000 0.000 0.324 198 G HA3 0.602 4.562 3.960 -0.000 0.000 0.324 198 G C -1.071 173.779 174.900 -0.083 0.000 1.203 198 G CA -0.698 44.407 45.100 0.009 0.000 0.954 198 G HN 1.025 nan 8.290 nan 0.000 0.480 199 V N 3.337 123.178 119.914 -0.122 0.000 2.409 199 V HA 0.360 4.480 4.120 -0.000 0.000 0.291 199 V C 0.756 176.766 176.094 -0.141 0.000 1.020 199 V CA -0.383 61.731 62.300 -0.309 0.000 0.848 199 V CB 1.362 32.643 31.823 -0.903 0.000 0.990 199 V HN 0.538 nan 8.190 nan 0.000 0.430 200 V N 5.761 125.570 119.914 -0.175 0.000 2.261 200 V HA -0.008 4.112 4.120 -0.000 0.000 0.246 200 V C 1.943 178.014 176.094 -0.038 0.000 1.047 200 V CA 1.639 63.874 62.300 -0.107 0.000 1.015 200 V CB -1.165 30.570 31.823 -0.145 0.000 0.642 200 V HN 1.992 nan 8.190 nan 0.000 0.446 201 A N 0.064 122.822 122.820 -0.103 0.000 2.362 201 A HA -0.210 4.109 4.320 -0.000 0.000 0.290 201 A C 0.065 177.702 177.584 0.088 0.000 1.441 201 A CA 0.500 52.578 52.037 0.067 0.000 0.743 201 A CB -1.739 17.442 19.000 0.300 0.000 1.125 201 A HN 0.577 nan 8.150 nan 0.000 0.378 202 L N 1.195 122.428 121.223 0.017 0.000 2.540 202 L HA 0.222 4.562 4.340 -0.000 0.000 0.276 202 L C 1.032 177.939 176.870 0.063 0.000 1.212 202 L CA 1.572 56.428 54.840 0.026 0.000 0.893 202 L CB -0.214 41.848 42.059 0.006 0.000 1.138 202 L HN 0.701 nan 8.230 nan 0.000 0.491 203 N N 1.242 119.967 118.700 0.042 0.000 2.747 203 N HA -0.186 4.554 4.740 -0.000 0.000 0.249 203 N C -0.160 175.385 175.510 0.058 0.000 1.107 203 N CA 1.169 54.241 53.050 0.037 0.000 0.707 203 N CB -1.692 36.812 38.487 0.028 0.000 1.054 203 N HN 0.951 nan 8.380 nan 0.000 0.555 204 T N -5.984 108.624 114.554 0.091 0.000 2.888 204 T HA 0.672 5.022 4.350 -0.000 0.000 0.288 204 T C 1.549 176.320 174.700 0.118 0.000 1.063 204 T CA -0.165 62.008 62.100 0.122 0.000 1.010 204 T CB 1.802 70.793 68.868 0.204 0.000 1.214 204 T HN -0.047 nan 8.240 nan 0.000 0.533 205 G N -0.390 108.494 108.800 0.140 0.000 2.422 205 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.218 205 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.218 205 G C 1.276 176.276 174.900 0.166 0.000 1.146 205 G CA 1.292 46.473 45.100 0.134 0.000 0.769 205 G HN 1.018 nan 8.290 nan 0.000 0.547 206 H N 0.603 119.810 119.070 0.228 0.000 2.421 206 H HA 0.011 4.567 4.556 -0.000 0.000 0.298 206 H C 2.584 177.989 175.328 0.129 0.000 1.087 206 H CA 1.608 57.819 56.048 0.273 0.000 1.330 206 H CB -0.361 29.668 29.762 0.444 0.000 1.388 206 H HN 0.248 nan 8.280 nan 0.000 0.526 207 G N -0.144 108.713 108.800 0.094 0.000 2.625 207 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.214 207 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.214 207 G C 1.252 176.104 174.900 -0.079 0.000 1.132 207 G CA 0.512 45.616 45.100 0.007 0.000 0.782 207 G HN 0.407 nan 8.290 nan 0.000 0.538 208 E N 0.087 120.222 120.200 -0.108 0.000 2.447 208 E HA 0.063 4.413 4.350 -0.000 0.000 0.195 208 E C 2.588 179.073 176.600 -0.190 0.000 1.028 208 E CA -0.025 56.304 56.400 -0.119 0.000 0.876 208 E CB 0.191 29.839 29.700 -0.085 0.000 0.885 208 E HN 0.317 nan 8.360 nan 0.000 0.500 209 V N 1.687 121.414 119.914 -0.313 0.000 2.295 209 V HA -0.263 3.857 4.120 -0.000 0.000 0.246 209 V C 2.221 178.164 176.094 -0.251 0.000 1.049 209 V CA 2.161 64.225 62.300 -0.393 0.000 1.024 209 V CB -0.471 30.956 31.823 -0.659 0.000 0.648 209 V HN 0.187 nan 8.190 nan 0.000 0.447 210 D N 0.500 120.781 120.400 -0.200 0.000 2.116 210 D HA -0.160 4.480 4.640 -0.000 0.000 0.193 210 D C 2.165 178.408 176.300 -0.095 0.000 0.998 210 D CA 1.786 55.716 54.000 -0.116 0.000 0.836 210 D CB -0.505 40.240 40.800 -0.091 0.000 0.951 210 D HN 0.363 nan 8.370 nan 0.000 0.449 211 G N 0.322 109.064 108.800 -0.097 0.000 2.418 211 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.217 211 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.217 211 G C 1.606 176.459 174.900 -0.079 0.000 1.158 211 G CA 0.517 45.572 45.100 -0.076 0.000 0.771 211 G HN 0.269 nan 8.290 nan 0.000 0.545 212 L N 0.095 121.255 121.223 -0.106 0.000 2.012 212 L HA -0.040 4.300 4.340 -0.000 0.000 0.210 212 L C 2.986 179.804 176.870 -0.087 0.000 1.073 212 L CA 1.285 56.061 54.840 -0.107 0.000 0.748 212 L CB -1.083 40.882 42.059 -0.155 0.000 0.891 212 L HN 0.260 nan 8.230 nan 0.000 0.431 213 L N -0.738 120.434 121.223 -0.085 0.000 2.072 213 L HA -0.179 4.161 4.340 -0.000 0.000 0.205 213 L C 2.602 179.459 176.870 -0.022 0.000 1.079 213 L CA 0.953 55.770 54.840 -0.039 0.000 0.752 213 L CB -0.436 41.625 42.059 0.004 0.000 0.906 213 L HN 0.305 nan 8.230 nan 0.000 0.436 214 E N 0.504 120.683 120.200 -0.035 0.000 2.058 214 E HA -0.245 4.105 4.350 -0.000 0.000 0.194 214 E C 2.359 178.943 176.600 -0.027 0.000 0.997 214 E CA 1.296 57.679 56.400 -0.030 0.000 0.801 214 E CB 0.093 29.771 29.700 -0.037 0.000 0.746 214 E HN 0.347 nan 8.360 nan 0.000 0.450 215 R N -0.382 120.098 120.500 -0.034 0.000 2.152 215 R HA -0.059 4.281 4.340 -0.000 0.000 0.232 215 R C 2.025 178.310 176.300 -0.025 0.000 1.117 215 R CA 0.878 56.960 56.100 -0.030 0.000 0.981 215 R CB -0.097 30.182 30.300 -0.036 0.000 0.870 215 R HN 0.093 nan 8.270 nan 0.000 0.451 216 A N 0.249 123.053 122.820 -0.026 0.000 2.238 216 A HA 0.197 4.517 4.320 -0.000 0.000 0.208 216 A C 1.312 178.893 177.584 -0.006 0.000 1.177 216 A CA 0.643 52.669 52.037 -0.019 0.000 0.804 216 A CB -0.145 18.839 19.000 -0.026 0.000 0.823 216 A HN 0.423 nan 8.150 nan 0.000 0.482 217 G N -0.493 108.304 108.800 -0.005 0.000 2.198 217 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.260 217 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.260 217 G C 0.033 174.945 174.900 0.019 0.000 1.025 217 G CA 0.416 45.518 45.100 0.003 0.000 0.769 217 G HN 0.520 nan 8.290 nan 0.000 0.507 218 I N 1.054 121.642 120.570 0.031 0.000 2.301 218 I HA 0.485 4.655 4.170 -0.000 0.000 0.292 218 I C 1.040 177.192 176.117 0.059 0.000 1.046 218 I CA -0.042 61.303 61.300 0.075 0.000 1.282 218 I CB 0.811 38.884 38.000 0.121 0.000 1.409 218 I HN 0.283 nan 8.210 nan 0.000 0.484 219 K N 7.093 127.519 120.400 0.043 0.000 2.350 219 K HA 0.445 4.765 4.320 -0.000 0.000 0.279 219 K C -0.067 176.493 176.600 -0.067 0.000 1.027 219 K CA -0.206 56.078 56.287 -0.005 0.000 0.969 219 K CB 0.361 32.862 32.500 0.002 0.000 0.954 219 K HN 0.670 nan 8.250 nan 0.000 0.474 220 R N 1.699 122.112 120.500 -0.145 0.000 2.532 220 R HA 0.270 4.610 4.340 -0.000 0.000 0.297 220 R C -0.666 175.542 176.300 -0.152 0.000 0.984 220 R CA -0.910 54.989 56.100 -0.334 0.000 0.884 220 R CB 1.942 31.858 30.300 -0.641 0.000 1.182 220 R HN 0.720 nan 8.270 nan 0.000 0.442 221 R N 3.095 123.575 120.500 -0.033 0.000 2.357 221 R HA 0.149 4.489 4.340 -0.000 0.000 0.330 221 R C -0.038 176.292 176.300 0.050 0.000 1.102 221 R CA 0.065 56.178 56.100 0.022 0.000 0.974 221 R CB 0.404 30.729 30.300 0.041 0.000 1.002 221 R HN 0.214 nan 8.270 nan 0.000 0.463 222 M N 3.766 123.366 119.600 -0.000 0.000 2.923 222 M HA 0.090 4.570 4.480 -0.000 0.000 0.311 222 M C 1.234 177.542 176.300 0.013 0.000 1.376 222 M CA -0.089 55.217 55.300 0.009 0.000 1.468 222 M CB 0.448 33.034 32.600 -0.024 0.000 1.151 222 M HN 0.367 nan 8.290 nan 0.000 0.517 223 R N 2.107 122.624 120.500 0.028 0.000 2.081 223 R HA 0.005 4.345 4.340 -0.000 0.000 0.235 223 R C -0.088 176.216 176.300 0.006 0.000 1.131 223 R CA 1.403 57.511 56.100 0.013 0.000 0.960 223 R CB 0.174 30.481 30.300 0.012 0.000 0.856 223 R HN 0.489 nan 8.270 nan 0.000 0.436 224 L N -0.422 120.807 121.223 0.010 0.000 2.431 224 L HA 0.557 4.897 4.340 -0.000 0.000 0.266 224 L C -1.721 175.143 176.870 -0.010 0.000 0.978 224 L CA -0.928 53.910 54.840 -0.002 0.000 0.822 224 L CB 2.601 44.660 42.059 -0.000 0.000 1.310 224 L HN -0.165 nan 8.230 nan 0.000 0.409 225 V N 4.992 124.890 119.914 -0.027 0.000 2.577 225 V HA 0.732 4.852 4.120 -0.000 0.000 0.303 225 V C -0.556 175.499 176.094 -0.065 0.000 1.042 225 V CA -0.476 61.796 62.300 -0.047 0.000 0.872 225 V CB 2.018 33.813 31.823 -0.046 0.000 0.998 225 V HN 0.708 nan 8.190 nan 0.000 0.423 226 V N 3.261 123.115 119.914 -0.099 0.000 2.960 226 V HA 0.686 4.806 4.120 -0.000 0.000 0.315 226 V C -2.016 173.960 176.094 -0.196 0.000 1.087 226 V CA -1.875 60.354 62.300 -0.118 0.000 0.982 226 V CB 2.132 33.893 31.823 -0.104 0.000 1.039 226 V HN 0.581 nan 8.190 nan 0.000 0.437 227 P HA 0.117 nan 4.420 nan 0.000 0.227 227 P C 0.076 176.927 177.300 -0.748 0.000 1.161 227 P CA 1.171 64.003 63.100 -0.447 0.000 0.788 227 P CB 0.183 31.628 31.700 -0.424 0.000 0.822 228 H N -3.119 115.854 119.070 -0.162 0.000 2.942 228 H HA 0.258 4.814 4.556 -0.000 0.000 0.316 228 H C -0.017 175.155 175.328 -0.261 0.000 1.323 228 H CA -0.657 55.294 56.048 -0.162 0.000 1.144 228 H CB 0.142 29.905 29.762 0.001 0.000 1.866 228 H HN -0.225 nan 8.280 nan 0.000 0.545 229 F N 0.172 120.137 119.950 0.025 0.000 2.754 229 F HA 0.125 4.652 4.527 -0.000 0.000 0.297 229 F C 2.449 178.282 175.800 0.054 0.000 1.122 229 F CA 0.153 58.072 58.000 -0.136 0.000 1.400 229 F CB 0.122 38.870 39.000 -0.422 0.000 1.117 229 F HN 0.419 nan 8.300 nan 0.000 0.587 230 I N 0.373 121.087 120.570 0.240 0.000 2.145 230 I HA -0.379 3.791 4.170 -0.000 0.000 0.244 230 I C 2.247 178.447 176.117 0.139 0.000 1.075 230 I CA 1.876 63.298 61.300 0.203 0.000 1.332 230 I CB -0.026 38.056 38.000 0.137 0.000 1.033 230 I HN 0.084 nan 8.210 nan 0.000 0.410 231 A N 0.205 123.072 122.820 0.078 0.000 2.251 231 A HA 0.085 4.405 4.320 -0.000 0.000 0.209 231 A C 1.923 179.496 177.584 -0.018 0.000 1.187 231 A CA 0.107 52.149 52.037 0.008 0.000 0.823 231 A CB -0.472 18.532 19.000 0.007 0.000 0.846 231 A HN 0.453 nan 8.150 nan 0.000 0.486 232 I N 0.398 121.011 120.570 0.072 0.000 2.163 232 I HA -0.211 3.959 4.170 -0.000 0.000 0.243 232 I C 2.654 178.773 176.117 0.004 0.000 1.085 232 I CA 1.613 62.974 61.300 0.102 0.000 1.347 232 I CB -1.900 36.254 38.000 0.256 0.000 1.044 232 I HN 0.338 nan 8.210 nan 0.000 0.408 233 G N 2.228 110.939 108.800 -0.149 0.000 2.586 233 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.218 233 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.218 233 G C -0.449 174.007 174.900 -0.739 0.000 1.216 233 G CA 0.997 45.723 45.100 -0.623 0.000 0.786 233 G HN 0.294 nan 8.290 nan 0.000 0.583 234 P HA -0.082 nan 4.420 nan 0.000 0.215 234 P C 1.982 179.257 177.300 -0.042 0.000 1.157 234 P CA 0.928 63.835 63.100 -0.322 0.000 0.874 234 P CB -0.126 31.455 31.700 -0.198 0.000 0.790 235 I N -1.345 119.194 120.570 -0.052 0.000 2.163 235 I HA -0.246 3.924 4.170 -0.000 0.000 0.243 235 I C 2.353 178.502 176.117 0.052 0.000 1.085 235 I CA 1.462 62.770 61.300 0.014 0.000 1.347 235 I CB -0.716 37.291 38.000 0.010 0.000 1.044 235 I HN -0.118 nan 8.210 nan 0.000 0.408 236 L N -0.386 120.876 121.223 0.064 0.000 2.131 236 L HA -0.247 4.093 4.340 -0.000 0.000 0.210 236 L C 2.683 179.640 176.870 0.145 0.000 1.092 236 L CA 1.364 56.274 54.840 0.117 0.000 0.759 236 L CB -0.941 41.202 42.059 0.139 0.000 0.903 236 L HN 0.361 nan 8.230 nan 0.000 0.435 237 H N -0.132 118.979 119.070 0.069 0.000 2.353 237 H HA -0.123 4.433 4.556 -0.000 0.000 0.300 237 H C 2.173 177.551 175.328 0.083 0.000 1.090 237 H CA 1.880 57.994 56.048 0.109 0.000 1.327 237 H CB 0.192 30.057 29.762 0.171 0.000 1.383 237 H HN 0.092 nan 8.280 nan 0.000 0.508 238 S N -0.648 115.068 115.700 0.028 0.000 2.575 238 S HA 0.095 4.565 4.470 -0.000 0.000 0.215 238 S C 0.368 174.948 174.600 -0.034 0.000 0.966 238 S CA 0.449 58.632 58.200 -0.028 0.000 0.911 238 S CB 0.167 63.405 63.200 0.062 0.000 0.780 238 S HN 0.732 nan 8.310 nan 0.000 0.514 239 T N -1.720 112.826 114.554 -0.014 0.000 2.716 239 T HA 0.453 4.803 4.350 -0.000 0.000 0.286 239 T C -1.090 173.602 174.700 -0.013 0.000 1.052 239 T CA -0.697 61.394 62.100 -0.015 0.000 1.024 239 T CB 1.225 70.099 68.868 0.010 0.000 1.349 239 T HN -0.257 nan 8.240 nan 0.000 0.525 240 D N 0.378 120.755 120.400 -0.038 0.000 2.424 240 D HA 0.332 4.972 4.640 -0.000 0.000 0.220 240 D C 0.340 176.744 176.300 0.173 0.000 1.150 240 D CA -0.137 53.826 54.000 -0.062 0.000 0.831 240 D CB -0.071 40.565 40.800 -0.273 0.000 0.981 240 D HN 0.420 nan 8.370 nan 0.000 0.500 241 L N 1.315 122.598 121.223 0.099 0.000 2.467 241 L HA 0.279 4.619 4.340 -0.000 0.000 0.270 241 L C 0.821 177.738 176.870 0.077 0.000 1.205 241 L CA -0.274 54.597 54.840 0.052 0.000 0.828 241 L CB 0.581 42.663 42.059 0.039 0.000 1.101 241 L HN -0.007 nan 8.230 nan 0.000 0.479 242 I N -0.312 120.224 120.570 -0.056 0.000 2.797 242 I HA 0.904 5.074 4.170 -0.000 0.000 0.307 242 I C -0.557 175.606 176.117 0.077 0.000 1.033 242 I CA -0.658 60.641 61.300 -0.002 0.000 1.071 242 I CB 2.107 40.008 38.000 -0.166 0.000 1.255 242 I HN 0.580 nan 8.210 nan 0.000 0.445 243 A N 2.858 125.810 122.820 0.219 0.000 2.454 243 A HA 0.775 5.095 4.320 -0.000 0.000 0.302 243 A C -0.614 177.219 177.584 0.415 0.000 1.079 243 A CA -0.606 51.602 52.037 0.285 0.000 0.731 243 A CB 1.852 20.995 19.000 0.238 0.000 1.299 243 A HN 0.726 nan 8.150 nan 0.000 0.413 244 T N 1.744 116.593 114.554 0.492 0.000 2.770 244 T HA 0.570 4.920 4.350 -0.000 0.000 0.297 244 T C -0.361 174.719 174.700 0.634 0.000 0.997 244 T CA -0.138 62.335 62.100 0.621 0.000 0.949 244 T CB 0.252 69.507 68.868 0.645 0.000 0.941 244 T HN 1.514 nan 8.240 nan 0.000 0.457 245 V N 2.406 122.646 119.914 0.543 0.000 3.049 245 V HA 0.786 4.906 4.120 -0.000 0.000 0.309 245 V C -3.147 172.900 176.094 -0.079 0.000 1.148 245 V CA -3.354 59.139 62.300 0.321 0.000 0.990 245 V CB 1.975 33.971 31.823 0.289 0.000 1.039 245 V HN 0.386 nan 8.190 nan 0.000 0.430 246 P HA 0.183 nan 4.420 nan 0.000 0.269 246 P C 0.416 177.522 177.300 -0.325 0.000 1.209 246 P CA 0.175 62.830 63.100 -0.740 0.000 0.776 246 P CB 0.601 31.702 31.700 -0.998 0.000 0.876 247 Q N 2.221 121.866 119.800 -0.258 0.000 2.170 247 Q HA -0.209 4.131 4.340 -0.000 0.000 0.203 247 Q C 1.691 177.586 176.000 -0.176 0.000 0.976 247 Q CA 1.566 57.283 55.803 -0.143 0.000 0.858 247 Q CB -0.055 28.625 28.738 -0.097 0.000 0.907 247 Q HN 0.293 nan 8.270 nan 0.000 0.433 248 R N -0.994 119.322 120.500 -0.306 0.000 2.148 248 R HA -0.096 4.244 4.340 -0.000 0.000 0.227 248 R C 1.843 178.027 176.300 -0.193 0.000 1.103 248 R CA 1.083 56.943 56.100 -0.400 0.000 0.983 248 R CB -0.144 29.629 30.300 -0.877 0.000 0.874 248 R HN 0.275 nan 8.270 nan 0.000 0.451 249 F N 1.054 120.798 119.950 -0.344 0.000 2.128 249 F HA -0.032 4.495 4.527 -0.000 0.000 0.295 249 F C 2.252 177.985 175.800 -0.111 0.000 1.100 249 F CA 1.193 59.047 58.000 -0.243 0.000 1.260 249 F CB -0.416 38.357 39.000 -0.378 0.000 1.009 249 F HN -0.036 nan 8.300 nan 0.000 0.476 250 A N -0.188 122.610 122.820 -0.038 0.000 1.917 250 A HA -0.211 4.109 4.320 -0.000 0.000 0.219 250 A C 2.372 179.878 177.584 -0.130 0.000 1.182 250 A CA 1.997 53.993 52.037 -0.068 0.000 0.633 250 A CB -1.561 17.433 19.000 -0.010 0.000 0.819 250 A HN 0.326 nan 8.150 nan 0.000 0.448 251 V N 0.232 120.082 119.914 -0.107 0.000 2.392 251 V HA -0.222 3.898 4.120 -0.000 0.000 0.249 251 V C 2.443 178.485 176.094 -0.087 0.000 1.059 251 V CA 2.060 64.318 62.300 -0.071 0.000 1.051 251 V CB -0.666 31.144 31.823 -0.022 0.000 0.658 251 V HN 0.511 nan 8.190 nan 0.000 0.455 252 R N -1.507 118.906 120.500 -0.145 0.000 2.339 252 R HA 0.021 4.361 4.340 -0.000 0.000 0.199 252 R C 1.670 177.870 176.300 -0.168 0.000 1.018 252 R CA 1.058 57.062 56.100 -0.160 0.000 1.036 252 R CB -0.712 29.472 30.300 -0.193 0.000 0.899 252 R HN 0.522 nan 8.270 nan 0.000 0.473 253 C N -1.305 117.888 119.300 -0.177 0.000 3.095 253 C HA 0.181 4.641 4.460 -0.000 0.000 0.472 253 C C 2.216 177.238 174.990 0.055 0.000 1.348 253 C CA -0.404 58.601 59.018 -0.022 0.000 2.206 253 C CB 0.347 27.995 27.740 -0.153 0.000 3.088 253 C HN 0.445 nan 8.230 nan 0.000 0.599 254 E N 1.077 121.265 120.200 -0.021 0.000 2.033 254 E HA -0.222 4.128 4.350 -0.000 0.000 0.199 254 E C 2.023 178.620 176.600 -0.005 0.000 1.011 254 E CA 1.763 58.157 56.400 -0.011 0.000 0.815 254 E CB -0.093 29.582 29.700 -0.042 0.000 0.755 254 E HN 0.429 nan 8.360 nan 0.000 0.451 255 V N 0.782 120.671 119.914 -0.041 0.000 2.283 255 V HA -0.145 3.975 4.120 -0.000 0.000 0.243 255 V C -0.797 175.225 176.094 -0.119 0.000 1.039 255 V CA 1.632 63.895 62.300 -0.063 0.000 1.016 255 V CB -1.366 30.417 31.823 -0.068 0.000 0.650 255 V HN 0.206 nan 8.190 nan 0.000 0.449 256 P HA -0.156 nan 4.420 nan 0.000 0.216 256 P C 1.180 178.120 177.300 -0.600 0.000 1.153 256 P CA 1.791 64.626 63.100 -0.441 0.000 0.858 256 P CB -0.080 31.285 31.700 -0.558 0.000 0.789 257 F N -2.875 117.025 119.950 -0.083 0.000 2.678 257 F HA 0.407 4.934 4.527 -0.000 0.000 0.305 257 F C 1.330 177.161 175.800 0.052 0.000 1.090 257 F CA 0.186 58.131 58.000 -0.091 0.000 1.272 257 F CB -0.054 38.920 39.000 -0.043 0.000 1.060 257 F HN -0.111 nan 8.300 nan 0.000 0.576 258 G N 1.804 110.689 108.800 0.141 0.000 2.289 258 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.280 258 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.280 258 G C -0.696 174.301 174.900 0.161 0.000 1.089 258 G CA -0.373 44.822 45.100 0.159 0.000 0.939 258 G HN 0.101 nan 8.290 nan 0.000 0.499 259 L N -0.459 120.824 121.223 0.101 0.000 2.319 259 L HA 0.954 5.294 4.340 -0.000 0.000 0.267 259 L C 0.605 177.434 176.870 -0.069 0.000 1.011 259 L CA -0.645 54.220 54.840 0.042 0.000 0.818 259 L CB 1.879 43.974 42.059 0.061 0.000 1.316 259 L HN 0.300 nan 8.230 nan 0.000 0.432 260 T N -0.257 114.156 114.554 -0.235 0.000 2.888 260 T HA 0.836 5.186 4.350 -0.000 0.000 0.288 260 T C -0.687 173.665 174.700 -0.580 0.000 1.063 260 T CA -0.095 61.806 62.100 -0.331 0.000 1.010 260 T CB 1.487 70.210 68.868 -0.242 0.000 1.214 260 T HN 0.829 nan 8.240 nan 0.000 0.533 261 T N -0.980 113.332 114.554 -0.403 0.000 2.916 261 T HA 0.762 5.112 4.350 -0.000 0.000 0.292 261 T C -0.682 173.930 174.700 -0.148 0.000 1.064 261 T CA -0.740 61.174 62.100 -0.310 0.000 1.011 261 T CB 1.586 70.390 68.868 -0.107 0.000 1.152 261 T HN 0.614 nan 8.240 nan 0.000 0.510 262 S N 1.603 117.315 115.700 0.021 0.000 2.548 262 S HA 0.720 5.190 4.470 -0.000 0.000 0.286 262 S C -2.935 171.727 174.600 0.103 0.000 1.098 262 S CA -1.661 56.613 58.200 0.123 0.000 0.930 262 S CB 1.367 64.727 63.200 0.266 0.000 1.070 262 S HN 0.722 nan 8.310 nan 0.000 0.480 263 P HA 0.043 nan 4.420 nan 0.000 0.267 263 P C -0.831 176.529 177.300 0.099 0.000 1.200 263 P CA 0.039 63.195 63.100 0.094 0.000 0.772 263 P CB 0.117 31.859 31.700 0.070 0.000 0.855 264 H N 5.095 124.192 119.070 0.045 0.000 2.742 264 H HA 0.093 4.649 4.556 -0.000 0.000 0.302 264 H C -1.095 174.184 175.328 -0.082 0.000 1.069 264 H CA -1.505 54.536 56.048 -0.012 0.000 1.446 264 H CB 0.828 30.589 29.762 -0.001 0.000 1.462 264 H HN 0.287 nan 8.280 nan 0.000 0.499 265 P HA -0.062 nan 4.420 nan 0.000 0.220 265 P C 0.275 177.556 177.300 -0.031 0.000 1.148 265 P CA 0.495 63.543 63.100 -0.088 0.000 0.803 265 P CB 0.332 31.941 31.700 -0.152 0.000 0.782 266 A N 0.686 123.535 122.820 0.048 0.000 2.272 266 A HA 0.255 4.575 4.320 -0.000 0.000 0.275 266 A C 0.432 177.991 177.584 -0.041 0.000 1.096 266 A CA -0.442 51.573 52.037 -0.036 0.000 0.822 266 A CB 0.218 19.137 19.000 -0.134 0.000 1.088 266 A HN -0.063 nan 8.150 nan 0.000 0.495 267 K N 1.228 121.588 120.400 -0.066 0.000 2.333 267 K HA 0.285 4.605 4.320 -0.000 0.000 0.241 267 K C -1.187 175.356 176.600 -0.094 0.000 1.193 267 K CA 0.222 56.475 56.287 -0.056 0.000 1.142 267 K CB -0.291 32.185 32.500 -0.039 0.000 1.731 267 K HN 0.468 nan 8.250 nan 0.000 0.344 268 L N 4.408 125.553 121.223 -0.131 0.000 2.264 268 L HA 0.310 4.650 4.340 -0.000 0.000 0.289 268 L C -1.608 175.218 176.870 -0.072 0.000 1.044 268 L CA -1.977 52.752 54.840 -0.185 0.000 0.807 268 L CB 0.629 42.469 42.059 -0.365 0.000 1.192 268 L HN 0.276 nan 8.230 nan 0.000 0.425 269 P HA 0.155 nan 4.420 nan 0.000 0.274 269 P C -0.979 176.365 177.300 0.072 0.000 1.231 269 P CA -0.585 62.516 63.100 0.002 0.000 0.790 269 P CB 0.832 32.523 31.700 -0.016 0.000 0.951 270 D N 0.708 121.168 120.400 0.101 0.000 2.368 270 D HA 0.160 4.800 4.640 -0.000 0.000 0.240 270 D C 0.236 176.619 176.300 0.138 0.000 1.169 270 D CA 0.360 54.452 54.000 0.154 0.000 0.906 270 D CB 0.472 41.336 40.800 0.107 0.000 1.187 270 D HN 0.174 nan 8.370 nan 0.000 0.435 271 I N 1.001 121.678 120.570 0.178 0.000 2.362 271 I HA 0.297 4.467 4.170 -0.000 0.000 0.289 271 I C 0.119 176.217 176.117 -0.031 0.000 0.994 271 I CA -0.838 60.520 61.300 0.097 0.000 1.158 271 I CB 0.835 38.948 38.000 0.188 0.000 1.315 271 I HN 0.241 nan 8.210 nan 0.000 0.451 272 A N 8.167 130.952 122.820 -0.058 0.000 2.309 272 A HA 0.586 4.906 4.320 -0.000 0.000 0.290 272 A C -0.154 177.304 177.584 -0.209 0.000 1.206 272 A CA -0.376 51.590 52.037 -0.118 0.000 0.850 272 A CB 0.206 19.162 19.000 -0.074 0.000 1.118 272 A HN 0.529 nan 8.150 nan 0.000 0.523 273 I N 3.569 123.905 120.570 -0.390 0.000 2.336 273 I HA 0.250 4.420 4.170 -0.000 0.000 0.292 273 I C -0.288 175.568 176.117 -0.435 0.000 0.991 273 I CA -0.316 60.687 61.300 -0.494 0.000 1.227 273 I CB 0.995 38.439 38.000 -0.927 0.000 1.366 273 I HN 0.619 nan 8.210 nan 0.000 0.466 274 N N 5.320 123.864 118.700 -0.260 0.000 2.384 274 N HA 0.461 5.201 4.740 -0.000 0.000 0.301 274 N C -0.897 174.469 175.510 -0.240 0.000 1.133 274 N CA -0.685 52.177 53.050 -0.314 0.000 0.853 274 N CB 2.940 41.111 38.487 -0.526 0.000 1.241 274 N HN 0.324 nan 8.380 nan 0.000 0.502 275 L N 1.408 122.490 121.223 -0.235 0.000 2.289 275 L HA 0.568 4.908 4.340 -0.000 0.000 0.285 275 L C -1.457 175.379 176.870 -0.056 0.000 1.049 275 L CA -0.146 54.665 54.840 -0.049 0.000 0.804 275 L CB 0.118 42.202 42.059 0.042 0.000 1.195 275 L HN 0.363 nan 8.230 nan 0.000 0.428 276 F N 4.123 124.196 119.950 0.206 0.000 2.532 276 F HA 0.662 5.189 4.527 -0.000 0.000 0.321 276 F C -0.806 175.280 175.800 0.476 0.000 1.089 276 F CA -0.195 57.945 58.000 0.233 0.000 0.926 276 F CB 1.465 40.526 39.000 0.101 0.000 1.168 276 F HN 0.618 nan 8.300 nan 0.000 0.459 277 W N 2.046 123.609 121.300 0.439 0.000 3.107 277 W HA 0.503 5.163 4.660 -0.000 0.000 0.331 277 W C -1.462 175.302 176.519 0.408 0.000 1.204 277 W CA -1.000 56.562 57.345 0.363 0.000 1.184 277 W CB 0.545 30.116 29.460 0.184 0.000 1.421 277 W HN 0.499 nan 8.180 nan 0.000 0.544 278 H N 1.850 121.139 119.070 0.365 0.000 2.629 278 H HA 0.293 4.849 4.556 -0.000 0.000 0.357 278 H C 1.154 176.595 175.328 0.187 0.000 1.121 278 H CA 1.064 57.096 56.048 -0.028 0.000 1.406 278 H CB 2.199 31.927 29.762 -0.058 0.000 1.456 278 H HN 0.825 nan 8.280 nan 0.000 0.579 279 A N 4.080 126.690 122.820 -0.349 0.000 1.940 279 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 279 A C 2.522 180.164 177.584 0.098 0.000 1.176 279 A CA 1.703 53.783 52.037 0.071 0.000 0.631 279 A CB -0.330 18.645 19.000 -0.041 0.000 0.814 279 A HN 0.674 nan 8.150 nan 0.000 0.446 280 K N -1.709 118.793 120.400 0.171 0.000 2.173 280 K HA -0.177 4.143 4.320 -0.000 0.000 0.207 280 K C 1.055 177.357 176.600 -0.497 0.000 1.046 280 K CA 1.774 57.946 56.287 -0.190 0.000 0.929 280 K CB -0.800 31.471 32.500 -0.381 0.000 0.720 280 K HN 0.872 nan 8.250 nan 0.000 0.453 281 Y N -0.677 119.742 120.300 0.198 0.000 2.636 281 Y HA 0.298 4.848 4.550 0.000 0.000 0.260 281 Y C 1.668 177.632 175.900 0.106 0.000 1.177 281 Y CA -0.524 57.662 58.100 0.143 0.000 1.209 281 Y CB -0.237 38.318 38.460 0.159 0.000 1.166 281 Y HN 0.091 nan 8.280 nan 0.000 0.531 282 N N 1.074 119.874 118.700 0.168 0.000 2.149 282 N HA -0.147 4.593 4.740 -0.000 0.000 0.188 282 N C 1.394 176.870 175.510 -0.057 0.000 1.019 282 N CA 1.392 54.463 53.050 0.035 0.000 0.857 282 N CB 0.199 38.547 38.487 -0.232 0.000 0.997 282 N HN 0.010 nan 8.380 nan 0.000 0.426 283 R N 0.139 120.627 120.500 -0.021 0.000 2.577 283 R HA 0.137 4.477 4.340 -0.000 0.000 0.344 283 R C -0.750 175.558 176.300 0.014 0.000 1.037 283 R CA -0.252 55.838 56.100 -0.017 0.000 1.102 283 R CB -0.544 29.749 30.300 -0.011 0.000 1.313 283 R HN 0.301 nan 8.270 nan 0.000 0.561 284 D N 1.446 121.877 120.400 0.051 0.000 2.401 284 D HA 0.062 4.702 4.640 -0.000 0.000 0.254 284 D C -1.492 174.845 176.300 0.061 0.000 1.192 284 D CA -1.548 52.511 54.000 0.099 0.000 0.885 284 D CB 1.522 42.460 40.800 0.230 0.000 1.147 284 D HN -0.111 nan 8.370 nan 0.000 0.478 285 P HA -0.061 nan 4.420 nan 0.000 0.215 285 P C 1.306 178.611 177.300 0.008 0.000 1.153 285 P CA 1.075 64.222 63.100 0.077 0.000 0.853 285 P CB 0.131 31.914 31.700 0.138 0.000 0.788 286 G N -0.318 108.438 108.800 -0.073 0.000 2.404 286 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.215 286 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.215 286 G C 1.705 176.561 174.900 -0.074 0.000 1.174 286 G CA 0.585 45.415 45.100 -0.451 0.000 0.780 286 G HN 0.244 nan 8.290 nan 0.000 0.537 287 N N 0.479 119.235 118.700 0.093 0.000 2.061 287 N HA -0.122 4.618 4.740 -0.000 0.000 0.193 287 N C 2.401 177.814 175.510 -0.160 0.000 1.030 287 N CA 1.595 54.659 53.050 0.024 0.000 0.856 287 N CB -0.248 38.279 38.487 0.067 0.000 1.023 287 N HN 0.326 nan 8.380 nan 0.000 0.424 288 M N -1.341 118.169 119.600 -0.150 0.000 2.159 288 M HA -0.162 4.318 4.480 -0.000 0.000 0.263 288 M C 2.105 178.313 176.300 -0.153 0.000 1.063 288 M CA 1.403 56.577 55.300 -0.210 0.000 1.110 288 M CB -0.499 32.028 32.600 -0.122 0.000 1.374 288 M HN 0.297 nan 8.290 nan 0.000 0.411 289 W N 1.232 122.378 121.300 -0.257 0.000 2.355 289 W HA -0.229 4.431 4.660 -0.000 0.000 0.309 289 W C 1.984 178.355 176.519 -0.245 0.000 1.206 289 W CA 1.293 58.504 57.345 -0.224 0.000 1.284 289 W CB -0.295 29.023 29.460 -0.237 0.000 1.145 289 W HN 0.104 nan 8.180 nan 0.000 0.502 290 L N 1.550 122.574 121.223 -0.333 0.000 2.056 290 L HA -0.086 4.254 4.340 -0.000 0.000 0.207 290 L C 2.570 179.276 176.870 -0.273 0.000 1.078 290 L CA 1.956 56.487 54.840 -0.515 0.000 0.749 290 L CB -1.161 40.598 42.059 -0.500 0.000 0.901 290 L HN -0.033 nan 8.230 nan 0.000 0.433 291 R N -0.839 119.497 120.500 -0.274 0.000 2.096 291 R HA -0.257 4.083 4.340 -0.000 0.000 0.240 291 R C 2.316 178.502 176.300 -0.191 0.000 1.139 291 R CA 2.074 58.015 56.100 -0.264 0.000 0.952 291 R CB -0.505 29.476 30.300 -0.532 0.000 0.854 291 R HN 0.572 nan 8.270 nan 0.000 0.436 292 Q N 0.635 120.263 119.800 -0.287 0.000 2.170 292 Q HA -0.174 4.166 4.340 -0.000 0.000 0.203 292 Q C 2.087 177.925 176.000 -0.270 0.000 0.976 292 Q CA 1.131 56.787 55.803 -0.245 0.000 0.858 292 Q CB -0.006 28.593 28.738 -0.232 0.000 0.907 292 Q HN 0.208 nan 8.270 nan 0.000 0.433 293 L N 0.063 121.024 121.223 -0.435 0.000 2.046 293 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 293 L C 1.805 178.492 176.870 -0.306 0.000 1.077 293 L CA 1.688 56.247 54.840 -0.469 0.000 0.747 293 L CB -0.656 40.950 42.059 -0.756 0.000 0.896 293 L HN 0.231 nan 8.230 nan 0.000 0.432 294 F N -1.222 118.608 119.950 -0.199 0.000 2.095 294 F HA -0.241 4.286 4.527 -0.000 0.000 0.298 294 F C 2.399 178.253 175.800 0.090 0.000 1.104 294 F CA 1.909 59.955 58.000 0.076 0.000 1.232 294 F CB -0.808 38.268 39.000 0.127 0.000 0.987 294 F HN -0.111 nan 8.300 nan 0.000 0.475 295 V N -0.055 119.961 119.914 0.170 0.000 2.287 295 V HA -0.333 3.787 4.120 -0.000 0.000 0.248 295 V C 2.335 178.433 176.094 0.006 0.000 1.053 295 V CA 2.278 64.637 62.300 0.098 0.000 1.027 295 V CB -0.715 31.124 31.823 0.027 0.000 0.646 295 V HN 0.387 nan 8.190 nan 0.000 0.447 296 E N 0.033 120.174 120.200 -0.098 0.000 2.058 296 E HA -0.239 4.111 4.350 -0.000 0.000 0.194 296 E C 2.205 178.666 176.600 -0.231 0.000 0.997 296 E CA 1.733 58.041 56.400 -0.154 0.000 0.801 296 E CB -0.139 29.443 29.700 -0.197 0.000 0.746 296 E HN 0.580 nan 8.360 nan 0.000 0.450 297 L N -0.962 120.004 121.223 -0.428 0.000 2.131 297 L HA -0.050 4.290 4.340 -0.000 0.000 0.206 297 L C 1.755 178.208 176.870 -0.694 0.000 1.087 297 L CA 0.877 55.252 54.840 -0.773 0.000 0.767 297 L CB -0.064 41.141 42.059 -1.423 0.000 0.917 297 L HN 0.182 nan 8.230 nan 0.000 0.441 298 F N -2.385 117.596 119.950 0.053 0.000 2.746 298 F HA 0.188 4.715 4.527 -0.000 0.000 0.313 298 F C 1.423 177.380 175.800 0.262 0.000 1.095 298 F CA -0.411 57.689 58.000 0.167 0.000 1.224 298 F CB 0.322 39.538 39.000 0.360 0.000 1.060 298 F HN -0.234 nan 8.300 nan 0.000 0.584 299 S N 1.867 117.759 115.700 0.320 0.000 2.537 299 S HA 0.008 4.478 4.470 -0.000 0.000 0.286 299 S C 0.826 175.545 174.600 0.199 0.000 1.299 299 S CA -0.154 58.205 58.200 0.265 0.000 1.067 299 S CB 0.224 63.516 63.200 0.153 0.000 0.864 299 S HN 0.592 nan 8.310 nan 0.000 0.494 300 E N 3.246 123.575 120.200 0.215 0.000 2.693 300 E HA 0.467 4.817 4.350 -0.000 0.000 0.214 300 E C 0.228 176.893 176.600 0.108 0.000 0.990 300 E CA -0.566 55.920 56.400 0.144 0.000 1.047 300 E CB 0.439 30.230 29.700 0.153 0.000 1.039 300 E HN 0.478 nan 8.360 nan 0.000 0.475 301 A N 0.000 122.881 122.820 0.101 0.000 2.254 301 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 301 A CA 0.000 52.078 52.037 0.068 0.000 0.836 301 A CB 0.000 19.034 19.000 0.057 0.000 0.831 301 A HN 0.000 nan 8.150 nan 0.000 0.486