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 3o59_1_X DATA FIRST_RESID 48 DATA SEQUENCE SDXAGRVESL VGPPGVAERI RELVKEYGKE IAALKIVDEI IDGKFGDLGS DATA SEQUENCE KEKYAEQAVR TALAILTEGV VSAPIEGIAS VKIKRNTWSD NSEYLALYYA DATA SEQUENCE GPIRSSGGTA QALSVLVGDY VRRKLGLDRF KPSEKHIERX VEEVDLYHRT DATA SEQUENCE VSRLQYHPSP EEVRLAXRNI PIEITGEATD EVEVSHRDIP GVETNQLRGG DATA SEQUENCE AILVLAEGVL QKAKKLVKYI DKXGIEGWEW LKEFVEAKEK GEEI 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 48 S HA 0.000 nan 4.470 nan 0.000 0.327 48 S C 0.000 174.602 174.600 0.003 0.000 1.055 48 S CA 0.000 58.202 58.200 0.003 0.000 1.107 48 S CB 0.000 63.201 63.200 0.001 0.000 0.593 52 G N 0.568 109.367 108.800 -0.002 0.000 2.394 52 G HA2 -0.090 3.872 3.960 0.003 0.000 0.215 52 G HA3 -0.090 3.872 3.960 0.003 0.000 0.215 52 G C 1.498 176.392 174.900 -0.009 0.000 1.165 52 G CA 1.129 46.227 45.100 -0.004 0.000 0.784 52 G HN 0.504 nan 8.290 nan 0.000 0.535 53 R N -0.016 120.479 120.500 -0.008 0.000 2.094 53 R HA -0.099 4.243 4.340 0.003 0.000 0.239 53 R C 2.617 178.906 176.300 -0.018 0.000 1.137 53 R CA 1.496 57.590 56.100 -0.011 0.000 0.943 53 R CB -0.941 29.355 30.300 -0.007 0.000 0.850 53 R HN 0.265 nan 8.270 nan 0.000 0.433 54 V N 1.354 121.254 119.914 -0.023 0.000 2.282 54 V HA -0.310 3.812 4.120 0.003 0.000 0.249 54 V C 2.391 178.455 176.094 -0.050 0.000 1.057 54 V CA 2.273 64.551 62.300 -0.037 0.000 1.032 54 V CB -0.585 31.213 31.823 -0.042 0.000 0.645 54 V HN 0.434 nan 8.190 nan 0.000 0.447 55 E N 0.840 121.011 120.200 -0.047 0.000 2.038 55 E HA -0.239 4.112 4.350 0.003 0.000 0.195 55 E C 2.298 178.872 176.600 -0.044 0.000 1.000 55 E CA 1.981 58.347 56.400 -0.056 0.000 0.803 55 E CB -0.209 29.468 29.700 -0.040 0.000 0.750 55 E HN 0.747 nan 8.360 nan 0.000 0.448 56 S N 0.344 116.027 115.700 -0.029 0.000 2.402 56 S HA -0.101 4.370 4.470 0.003 0.000 0.229 56 S C 1.994 176.579 174.600 -0.024 0.000 1.021 56 S CA 0.525 58.711 58.200 -0.023 0.000 0.974 56 S CB -0.190 63.002 63.200 -0.014 0.000 0.800 56 S HN 0.176 nan 8.310 nan 0.000 0.484 57 L N 1.788 122.996 121.223 -0.025 0.000 2.005 57 L HA 0.078 4.419 4.340 0.003 0.000 0.207 57 L C 2.469 179.321 176.870 -0.030 0.000 1.072 57 L CA 1.975 56.801 54.840 -0.023 0.000 0.744 57 L CB -1.021 41.026 42.059 -0.020 0.000 0.895 57 L HN 0.572 nan 8.230 nan 0.000 0.433 58 V N -5.109 114.780 119.914 -0.042 0.000 3.451 58 V HA 0.603 4.725 4.120 0.003 0.000 0.288 58 V C 1.000 177.052 176.094 -0.069 0.000 1.502 58 V CA 0.269 62.540 62.300 -0.049 0.000 1.026 58 V CB -0.025 31.770 31.823 -0.047 0.000 0.840 58 V HN 0.487 nan 8.190 nan 0.000 0.437 59 G N 1.905 110.656 108.800 -0.081 0.000 2.601 59 G HA2 -0.186 3.775 3.960 0.003 0.000 0.261 59 G HA3 -0.186 3.775 3.960 0.003 0.000 0.261 59 G C -2.411 172.375 174.900 -0.190 0.000 1.289 59 G CA 0.055 45.085 45.100 -0.116 0.000 0.920 59 G HN 0.655 nan 8.290 nan 0.000 0.571 60 P HA 0.411 nan 4.420 nan 0.000 0.277 60 P C -2.595 174.605 177.300 -0.167 0.000 1.271 60 P CA -1.273 61.710 63.100 -0.195 0.000 0.795 60 P CB -0.091 31.496 31.700 -0.188 0.000 1.101 61 P HA 0.186 nan 4.420 nan 0.000 0.271 61 P C 0.883 178.226 177.300 0.072 0.000 1.216 61 P CA 1.009 64.108 63.100 -0.002 0.000 0.776 61 P CB -0.054 31.661 31.700 0.024 0.000 0.881 62 G N 1.282 110.125 108.800 0.072 0.000 2.194 62 G HA2 -0.280 3.681 3.960 0.003 0.000 0.236 62 G HA3 -0.280 3.681 3.960 0.003 0.000 0.236 62 G C 0.921 175.941 174.900 0.201 0.000 0.987 62 G CA 0.155 45.356 45.100 0.169 0.000 0.635 62 G HN 0.504 nan 8.290 nan 0.000 0.520 63 V N 0.970 120.866 119.914 -0.031 0.000 2.667 63 V HA 0.264 4.386 4.120 0.003 0.000 0.252 63 V C 2.973 179.056 176.094 -0.019 0.000 1.065 63 V CA 2.599 64.795 62.300 -0.173 0.000 1.083 63 V CB -0.415 31.105 31.823 -0.506 0.000 0.692 63 V HN 1.082 nan 8.190 nan 0.000 0.468 64 A N -0.494 122.323 122.820 -0.005 0.000 1.883 64 A HA -0.294 4.027 4.320 0.003 0.000 0.217 64 A C 2.083 179.694 177.584 0.046 0.000 1.186 64 A CA 2.219 54.263 52.037 0.013 0.000 0.624 64 A CB -0.631 18.374 19.000 0.009 0.000 0.822 64 A HN 0.648 nan 8.150 nan 0.000 0.444 65 E N -1.030 119.212 120.200 0.069 0.000 2.058 65 E HA -0.203 4.148 4.350 0.003 0.000 0.194 65 E C 2.420 179.076 176.600 0.093 0.000 0.997 65 E CA 1.011 57.456 56.400 0.075 0.000 0.801 65 E CB -0.101 29.647 29.700 0.080 0.000 0.746 65 E HN 0.272 nan 8.360 nan 0.000 0.450 66 R N 0.403 120.988 120.500 0.142 0.000 2.081 66 R HA -0.108 4.233 4.340 0.003 0.000 0.235 66 R C 2.311 178.684 176.300 0.121 0.000 1.131 66 R CA 0.964 57.162 56.100 0.163 0.000 0.960 66 R CB -0.697 29.785 30.300 0.303 0.000 0.856 66 R HN 0.308 nan 8.270 nan 0.000 0.436 67 I N 0.303 120.927 120.570 0.089 0.000 2.226 67 I HA -0.286 3.885 4.170 0.003 0.000 0.245 67 I C 2.557 178.712 176.117 0.063 0.000 1.100 67 I CA 1.299 62.636 61.300 0.061 0.000 1.374 67 I CB -0.235 37.781 38.000 0.027 0.000 1.057 67 I HN 0.112 nan 8.210 nan 0.000 0.413 68 R N 0.362 120.896 120.500 0.056 0.000 2.073 68 R HA -0.206 4.135 4.340 0.003 0.000 0.234 68 R C 2.292 178.626 176.300 0.058 0.000 1.134 68 R CA 1.625 57.754 56.100 0.048 0.000 0.952 68 R CB -0.376 29.947 30.300 0.039 0.000 0.850 68 R HN 0.413 nan 8.270 nan 0.000 0.433 69 E N 0.668 120.909 120.200 0.070 0.000 2.077 69 E HA -0.165 4.187 4.350 0.003 0.000 0.193 69 E C 1.979 178.649 176.600 0.116 0.000 0.989 69 E CA 0.951 57.398 56.400 0.078 0.000 0.800 69 E CB 0.084 29.834 29.700 0.083 0.000 0.746 69 E HN 0.279 nan 8.360 nan 0.000 0.452 70 L N -0.152 121.159 121.223 0.147 0.000 2.179 70 L HA -0.088 4.253 4.340 0.003 0.000 0.208 70 L C 2.355 179.369 176.870 0.239 0.000 1.096 70 L CA 0.192 55.179 54.840 0.246 0.000 0.779 70 L CB 0.038 42.196 42.059 0.164 0.000 0.922 70 L HN 0.054 nan 8.230 nan 0.000 0.443 71 V N 0.895 120.887 119.914 0.130 0.000 2.379 71 V HA -0.267 3.854 4.120 0.003 0.000 0.245 71 V C 2.621 178.756 176.094 0.068 0.000 1.044 71 V CA 1.960 64.317 62.300 0.096 0.000 1.036 71 V CB -0.530 31.329 31.823 0.059 0.000 0.664 71 V HN 0.562 nan 8.190 nan 0.000 0.453 72 K N 0.570 120.998 120.400 0.047 0.000 2.063 72 K HA -0.270 4.052 4.320 0.003 0.000 0.208 72 K C 1.962 178.540 176.600 -0.036 0.000 1.048 72 K CA 2.411 58.703 56.287 0.008 0.000 0.928 72 K CB -0.308 32.194 32.500 0.004 0.000 0.713 72 K HN 0.493 nan 8.250 nan 0.000 0.442 73 E N -0.979 119.180 120.200 -0.067 0.000 2.230 73 E HA -0.056 4.296 4.350 0.003 0.000 0.192 73 E C 0.742 177.087 176.600 -0.426 0.000 0.987 73 E CA 0.673 56.899 56.400 -0.290 0.000 0.841 73 E CB 0.218 29.647 29.700 -0.453 0.000 0.783 73 E HN 0.484 nan 8.360 nan 0.000 0.481 74 Y N -1.273 119.030 120.300 0.004 0.000 2.423 74 Y HA 0.343 4.895 4.550 0.003 0.000 0.257 74 Y C 0.621 176.519 175.900 -0.004 0.000 1.087 74 Y CA 0.201 58.302 58.100 0.001 0.000 1.258 74 Y CB 1.674 40.137 38.460 0.004 0.000 1.237 74 Y HN 0.059 nan 8.280 nan 0.000 0.517 75 G N 1.128 110.002 108.800 0.124 0.000 2.712 75 G HA2 -0.266 3.696 3.960 0.003 0.000 0.686 75 G HA3 -0.266 3.696 3.960 0.003 0.000 0.686 75 G C 0.471 175.418 174.900 0.078 0.000 1.321 75 G CA -0.061 45.083 45.100 0.075 0.000 0.813 75 G HN 0.194 nan 8.290 nan 0.000 0.599 76 K N 0.138 120.570 120.400 0.052 0.000 2.113 76 K HA -0.173 4.149 4.320 0.003 0.000 0.208 76 K C 2.256 178.880 176.600 0.041 0.000 1.047 76 K CA 2.448 58.763 56.287 0.047 0.000 0.928 76 K CB -0.085 32.445 32.500 0.050 0.000 0.716 76 K HN 0.576 nan 8.250 nan 0.000 0.446 77 E N 0.337 120.565 120.200 0.047 0.000 2.051 77 E HA -0.067 4.284 4.350 0.003 0.000 0.189 77 E C 1.916 178.502 176.600 -0.024 0.000 0.979 77 E CA 0.767 57.191 56.400 0.040 0.000 0.803 77 E CB 0.029 29.774 29.700 0.075 0.000 0.761 77 E HN 0.202 nan 8.360 nan 0.000 0.451 78 I N 0.968 121.533 120.570 -0.009 0.000 2.315 78 I HA -0.148 4.024 4.170 0.003 0.000 0.248 78 I C 2.232 178.293 176.117 -0.094 0.000 1.117 78 I CA 1.126 62.394 61.300 -0.053 0.000 1.404 78 I CB -1.316 36.691 38.000 0.013 0.000 1.071 78 I HN 0.049 nan 8.210 nan 0.000 0.419 79 A N 1.137 123.946 122.820 -0.019 0.000 1.908 79 A HA -0.190 4.131 4.320 0.003 0.000 0.218 79 A C 2.592 180.149 177.584 -0.046 0.000 1.181 79 A CA 2.159 54.186 52.037 -0.018 0.000 0.627 79 A CB -0.751 18.283 19.000 0.058 0.000 0.818 79 A HN 0.420 nan 8.150 nan 0.000 0.445 80 A N -0.218 122.569 122.820 -0.055 0.000 1.902 80 A HA -0.054 4.268 4.320 0.003 0.000 0.217 80 A C 2.162 179.674 177.584 -0.119 0.000 1.181 80 A CA 1.548 53.540 52.037 -0.075 0.000 0.623 80 A CB -0.598 18.352 19.000 -0.084 0.000 0.818 80 A HN 0.495 nan 8.150 nan 0.000 0.443 81 L N -1.003 120.095 121.223 -0.208 0.000 2.093 81 L HA -0.161 4.181 4.340 0.003 0.000 0.208 81 L C 2.533 179.341 176.870 -0.103 0.000 1.085 81 L CA 1.547 56.186 54.840 -0.335 0.000 0.755 81 L CB -0.525 41.192 42.059 -0.570 0.000 0.904 81 L HN 0.360 nan 8.230 nan 0.000 0.435 82 K N 0.098 120.439 120.400 -0.099 0.000 2.097 82 K HA -0.098 4.224 4.320 0.003 0.000 0.205 82 K C 2.114 178.731 176.600 0.029 0.000 1.050 82 K CA 0.950 57.202 56.287 -0.058 0.000 0.938 82 K CB -0.006 32.389 32.500 -0.175 0.000 0.718 82 K HN 0.155 nan 8.250 nan 0.000 0.442 83 I N 1.125 121.717 120.570 0.036 0.000 2.163 83 I HA -0.262 3.910 4.170 0.003 0.000 0.243 83 I C 2.356 178.553 176.117 0.134 0.000 1.085 83 I CA 1.353 62.717 61.300 0.105 0.000 1.347 83 I CB -1.077 36.950 38.000 0.045 0.000 1.044 83 I HN -0.062 nan 8.210 nan 0.000 0.408 84 V N 1.486 121.462 119.914 0.103 0.000 2.252 84 V HA -0.320 3.802 4.120 0.003 0.000 0.249 84 V C 2.259 178.469 176.094 0.193 0.000 1.056 84 V CA 2.256 64.657 62.300 0.168 0.000 1.022 84 V CB -0.805 31.177 31.823 0.266 0.000 0.641 84 V HN 0.351 nan 8.190 nan 0.000 0.445 85 D N -0.350 120.162 120.400 0.188 0.000 2.123 85 D HA -0.174 4.468 4.640 0.003 0.000 0.196 85 D C 2.223 178.591 176.300 0.112 0.000 0.992 85 D CA 1.455 55.536 54.000 0.135 0.000 0.833 85 D CB -0.217 40.647 40.800 0.106 0.000 0.954 85 D HN 0.591 nan 8.370 nan 0.000 0.455 86 E N -0.055 120.234 120.200 0.148 0.000 2.072 86 E HA -0.047 4.304 4.350 0.003 0.000 0.190 86 E C 2.364 179.110 176.600 0.244 0.000 0.982 86 E CA 0.205 56.694 56.400 0.149 0.000 0.803 86 E CB 0.021 29.822 29.700 0.169 0.000 0.755 86 E HN 0.250 nan 8.360 nan 0.000 0.453 87 I N 1.150 121.942 120.570 0.371 0.000 2.127 87 I HA -0.317 3.854 4.170 0.003 0.000 0.241 87 I C 2.343 178.676 176.117 0.360 0.000 1.075 87 I CA 1.316 62.865 61.300 0.415 0.000 1.334 87 I CB -0.198 37.971 38.000 0.281 0.000 1.040 87 I HN 0.111 nan 8.210 nan 0.000 0.405 88 I N 0.304 121.000 120.570 0.211 0.000 2.394 88 I HA -0.273 3.899 4.170 0.003 0.000 0.251 88 I C 1.950 177.993 176.117 -0.123 0.000 1.136 88 I CA 1.322 62.627 61.300 0.008 0.000 1.425 88 I CB -0.370 37.608 38.000 -0.037 0.000 1.079 88 I HN 0.269 nan 8.210 nan 0.000 0.425 89 D N 0.572 120.975 120.400 0.004 0.000 2.363 89 D HA -0.024 4.617 4.640 0.003 0.000 0.220 89 D C 1.484 177.806 176.300 0.037 0.000 0.994 89 D CA 1.059 55.047 54.000 -0.019 0.000 0.890 89 D CB 0.139 40.934 40.800 -0.008 0.000 0.906 89 D HN 0.388 nan 8.370 nan 0.000 0.530 90 G N 0.621 109.516 108.800 0.158 0.000 2.144 90 G HA2 -0.249 3.713 3.960 0.003 0.000 0.218 90 G HA3 -0.249 3.713 3.960 0.003 0.000 0.218 90 G C 1.236 176.179 174.900 0.071 0.000 0.988 90 G CA 0.319 45.546 45.100 0.211 0.000 0.659 90 G HN 0.224 nan 8.290 nan 0.000 0.522 91 K N -0.278 120.102 120.400 -0.033 0.000 2.442 91 K HA 0.149 4.471 4.320 0.003 0.000 0.198 91 K C 1.148 177.424 176.600 -0.541 0.000 1.042 91 K CA 0.693 56.799 56.287 -0.301 0.000 0.958 91 K CB -0.265 31.966 32.500 -0.449 0.000 0.766 91 K HN 0.536 nan 8.250 nan 0.000 0.474 92 F N 0.166 120.149 119.950 0.055 0.000 2.668 92 F HA 0.332 4.861 4.527 0.003 0.000 0.301 92 F C 0.797 176.606 175.800 0.014 0.000 1.106 92 F CA -0.191 57.827 58.000 0.030 0.000 1.289 92 F CB 0.683 39.698 39.000 0.024 0.000 1.006 92 F HN 0.002 nan 8.300 nan 0.000 0.535 93 G N 0.595 109.462 108.800 0.112 0.000 2.640 93 G HA2 -0.086 3.876 3.960 0.003 0.000 0.686 93 G HA3 -0.086 3.876 3.960 0.003 0.000 0.686 93 G C -1.520 173.423 174.900 0.072 0.000 1.229 93 G CA -1.437 43.705 45.100 0.070 0.000 0.796 93 G HN 0.017 nan 8.290 nan 0.000 0.654 94 D N 0.782 121.219 120.400 0.061 0.000 2.363 94 D HA 0.265 4.907 4.640 0.003 0.000 0.263 94 D C 1.819 178.047 176.300 -0.120 0.000 1.258 94 D CA -0.157 53.895 54.000 0.087 0.000 0.907 94 D CB 0.477 41.331 40.800 0.089 0.000 1.107 94 D HN 0.364 nan 8.370 nan 0.000 0.495 95 L N 3.035 123.936 121.223 -0.537 0.000 2.418 95 L HA 0.223 4.564 4.340 0.003 0.000 0.218 95 L C 1.700 178.327 176.870 -0.405 0.000 1.125 95 L CA 0.468 54.940 54.840 -0.613 0.000 0.835 95 L CB -0.619 40.873 42.059 -0.943 0.000 0.953 95 L HN 0.743 nan 8.230 nan 0.000 0.454 96 G N -0.159 108.485 108.800 -0.259 0.000 2.785 96 G HA2 -0.243 3.719 3.960 0.003 0.000 0.218 96 G HA3 -0.243 3.719 3.960 0.003 0.000 0.218 96 G C -0.070 174.867 174.900 0.060 0.000 1.251 96 G CA -0.100 44.965 45.100 -0.058 0.000 1.129 96 G HN 0.313 nan 8.290 nan 0.000 0.573 97 S N 1.280 116.999 115.700 0.033 0.000 2.593 97 S HA 0.466 4.938 4.470 0.003 0.000 0.269 97 S C 1.286 176.001 174.600 0.192 0.000 1.334 97 S CA 0.700 58.952 58.200 0.087 0.000 1.015 97 S CB 1.559 64.777 63.200 0.030 0.000 0.912 97 S HN 0.771 nan 8.310 nan 0.000 0.541 98 K N 1.051 121.555 120.400 0.173 0.000 2.074 98 K HA -0.221 4.100 4.320 0.003 0.000 0.209 98 K C 2.073 178.761 176.600 0.146 0.000 1.048 98 K CA 1.913 58.307 56.287 0.177 0.000 0.926 98 K CB -0.363 32.174 32.500 0.062 0.000 0.713 98 K HN 0.831 nan 8.250 nan 0.000 0.444 99 E N 1.095 121.338 120.200 0.072 0.000 2.085 99 E HA -0.195 4.156 4.350 0.003 0.000 0.194 99 E C 1.878 178.498 176.600 0.033 0.000 0.994 99 E CA 1.323 57.745 56.400 0.036 0.000 0.801 99 E CB 0.241 29.940 29.700 -0.002 0.000 0.743 99 E HN 0.141 nan 8.360 nan 0.000 0.453 100 K N -0.240 120.166 120.400 0.011 0.000 2.097 100 K HA -0.165 4.156 4.320 0.003 0.000 0.206 100 K C 2.088 178.658 176.600 -0.049 0.000 1.049 100 K CA 1.142 57.396 56.287 -0.055 0.000 0.933 100 K CB -0.478 31.945 32.500 -0.129 0.000 0.717 100 K HN 0.291 nan 8.250 nan 0.000 0.442 101 Y N 1.430 121.734 120.300 0.006 0.000 2.128 101 Y HA -0.252 4.299 4.550 0.003 0.000 0.284 101 Y C 2.632 178.542 175.900 0.017 0.000 1.154 101 Y CA 1.503 59.614 58.100 0.018 0.000 1.149 101 Y CB -0.751 37.721 38.460 0.021 0.000 0.976 101 Y HN 0.104 nan 8.280 nan 0.000 0.505 102 A N 0.074 122.998 122.820 0.174 0.000 1.883 102 A HA -0.242 4.080 4.320 0.003 0.000 0.217 102 A C 2.164 179.786 177.584 0.064 0.000 1.186 102 A CA 2.038 54.136 52.037 0.101 0.000 0.624 102 A CB -0.664 18.377 19.000 0.068 0.000 0.822 102 A HN 0.503 nan 8.150 nan 0.000 0.444 103 E N -1.162 119.058 120.200 0.034 0.000 2.077 103 E HA -0.250 4.102 4.350 0.003 0.000 0.193 103 E C 2.299 178.901 176.600 0.003 0.000 0.989 103 E CA 1.573 57.976 56.400 0.006 0.000 0.800 103 E CB -0.144 29.545 29.700 -0.018 0.000 0.746 103 E HN 0.712 nan 8.360 nan 0.000 0.452 104 Q N 0.855 120.657 119.800 0.003 0.000 2.046 104 Q HA -0.098 4.244 4.340 0.003 0.000 0.200 104 Q C 1.904 177.910 176.000 0.011 0.000 0.975 104 Q CA 1.878 57.675 55.803 -0.010 0.000 0.836 104 Q CB -0.333 28.389 28.738 -0.025 0.000 0.896 104 Q HN 0.209 nan 8.270 nan 0.000 0.428 105 A N -0.413 122.442 122.820 0.059 0.000 1.877 105 A HA -0.141 4.181 4.320 0.003 0.000 0.216 105 A C 2.297 179.914 177.584 0.054 0.000 1.186 105 A CA 1.717 53.800 52.037 0.076 0.000 0.620 105 A CB -1.017 18.061 19.000 0.131 0.000 0.822 105 A HN 0.276 nan 8.150 nan 0.000 0.443 106 V N 0.176 120.121 119.914 0.051 0.000 2.255 106 V HA -0.322 3.800 4.120 0.003 0.000 0.247 106 V C 2.700 178.801 176.094 0.012 0.000 1.051 106 V CA 2.464 64.787 62.300 0.038 0.000 1.018 106 V CB -0.857 30.985 31.823 0.033 0.000 0.641 106 V HN 0.547 nan 8.190 nan 0.000 0.445 107 R N -0.488 120.011 120.500 -0.001 0.000 2.075 107 R HA -0.109 4.233 4.340 0.003 0.000 0.232 107 R C 2.397 178.681 176.300 -0.027 0.000 1.126 107 R CA 1.845 57.936 56.100 -0.014 0.000 0.963 107 R CB -0.748 29.539 30.300 -0.021 0.000 0.858 107 R HN 0.506 nan 8.270 nan 0.000 0.435 108 T N 1.042 115.574 114.554 -0.036 0.000 2.777 108 T HA -0.097 4.254 4.350 0.003 0.000 0.266 108 T C 1.989 176.662 174.700 -0.045 0.000 1.040 108 T CA 1.382 63.448 62.100 -0.058 0.000 1.141 108 T CB -0.210 68.602 68.868 -0.093 0.000 0.868 108 T HN 0.359 nan 8.240 nan 0.000 0.444 109 A N 1.217 124.021 122.820 -0.028 0.000 1.902 109 A HA 0.011 4.332 4.320 0.003 0.000 0.217 109 A C 2.227 179.781 177.584 -0.049 0.000 1.181 109 A CA 1.215 53.230 52.037 -0.037 0.000 0.623 109 A CB -0.765 18.220 19.000 -0.026 0.000 0.818 109 A HN 0.412 nan 8.150 nan 0.000 0.443 110 L N -0.506 120.695 121.223 -0.037 0.000 2.141 110 L HA 0.030 4.371 4.340 0.003 0.000 0.209 110 L C 2.574 179.418 176.870 -0.044 0.000 1.094 110 L CA 1.833 56.645 54.840 -0.047 0.000 0.763 110 L CB -0.582 41.464 42.059 -0.021 0.000 0.908 110 L HN 0.331 nan 8.230 nan 0.000 0.437 111 A N -0.049 122.750 122.820 -0.035 0.000 1.873 111 A HA -0.170 4.151 4.320 0.003 0.000 0.215 111 A C 2.242 179.807 177.584 -0.030 0.000 1.186 111 A CA 1.987 54.005 52.037 -0.030 0.000 0.616 111 A CB -0.827 18.153 19.000 -0.033 0.000 0.823 111 A HN 0.457 nan 8.150 nan 0.000 0.442 112 I N -0.231 120.318 120.570 -0.035 0.000 2.118 112 I HA -0.316 3.855 4.170 0.003 0.000 0.241 112 I C 2.333 178.437 176.117 -0.021 0.000 1.070 112 I CA 1.570 62.854 61.300 -0.027 0.000 1.327 112 I CB -0.401 37.581 38.000 -0.030 0.000 1.034 112 I HN 0.289 nan 8.210 nan 0.000 0.405 113 L N 0.081 121.278 121.223 -0.043 0.000 2.275 113 L HA -0.134 4.207 4.340 0.003 0.000 0.215 113 L C 2.123 178.969 176.870 -0.040 0.000 1.119 113 L CA 1.535 56.344 54.840 -0.051 0.000 0.790 113 L CB -0.703 41.269 42.059 -0.145 0.000 0.919 113 L HN 0.453 nan 8.230 nan 0.000 0.443 114 T N -5.162 109.368 114.554 -0.040 0.000 3.134 114 T HA 0.135 4.487 4.350 0.003 0.000 0.260 114 T C 0.595 175.291 174.700 -0.006 0.000 1.027 114 T CA -0.339 61.746 62.100 -0.025 0.000 0.913 114 T CB 0.267 69.116 68.868 -0.032 0.000 1.046 114 T HN 0.251 nan 8.240 nan 0.000 0.553 115 E N 0.482 120.681 120.200 -0.002 0.000 3.286 115 E HA -0.230 4.122 4.350 0.003 0.000 0.292 115 E C 1.118 177.717 176.600 -0.002 0.000 0.928 115 E CA 0.735 57.137 56.400 0.004 0.000 0.982 115 E CB -2.116 27.591 29.700 0.011 0.000 1.500 115 E HN 1.088 nan 8.360 nan 0.000 0.441 116 G N -0.049 108.747 108.800 -0.007 0.000 2.203 116 G HA2 -0.390 3.571 3.960 0.003 0.000 0.263 116 G HA3 -0.390 3.571 3.960 0.003 0.000 0.263 116 G C 0.793 175.691 174.900 -0.003 0.000 1.012 116 G CA 1.343 46.438 45.100 -0.008 0.000 0.749 116 G HN 0.939 nan 8.290 nan 0.000 0.512 117 V N -2.589 117.325 119.914 -0.001 0.000 3.621 117 V HA 0.611 4.733 4.120 0.003 0.000 0.285 117 V C 1.047 177.143 176.094 0.003 0.000 1.346 117 V CA 0.679 62.980 62.300 0.002 0.000 1.104 117 V CB 0.079 31.905 31.823 0.005 0.000 0.913 117 V HN 1.326 nan 8.190 nan 0.000 0.432 118 V N -1.927 117.988 119.914 0.002 0.000 2.960 118 V HA 0.720 4.842 4.120 0.003 0.000 0.315 118 V C 1.169 177.267 176.094 0.007 0.000 1.087 118 V CA 0.280 62.583 62.300 0.005 0.000 0.982 118 V CB 1.411 33.237 31.823 0.005 0.000 1.039 118 V HN 0.274 nan 8.190 nan 0.000 0.437 119 S N 0.934 116.641 115.700 0.012 0.000 2.603 119 S HA 0.097 4.568 4.470 0.003 0.000 0.220 119 S C 1.829 176.443 174.600 0.024 0.000 0.967 119 S CA 0.647 58.856 58.200 0.015 0.000 0.920 119 S CB -0.307 62.904 63.200 0.018 0.000 0.773 119 S HN 1.674 nan 8.310 nan 0.000 0.529 120 A N 3.313 126.149 122.820 0.028 0.000 1.940 120 A HA -0.082 4.239 4.320 0.003 0.000 0.221 120 A C -0.033 177.578 177.584 0.044 0.000 1.190 120 A CA 1.906 53.972 52.037 0.048 0.000 0.647 120 A CB -1.938 17.089 19.000 0.046 0.000 0.821 120 A HN 0.568 nan 8.150 nan 0.000 0.457 121 P HA 0.037 nan 4.420 nan 0.000 0.229 121 P C 1.124 178.426 177.300 0.003 0.000 1.160 121 P CA 0.867 63.972 63.100 0.008 0.000 0.777 121 P CB 0.144 31.840 31.700 -0.006 0.000 0.814 122 I N -1.490 119.085 120.570 0.008 0.000 4.716 122 I HA 0.123 4.294 4.170 0.003 0.000 0.240 122 I C 1.457 177.582 176.117 0.014 0.000 1.006 122 I CA 0.290 61.593 61.300 0.004 0.000 1.875 122 I CB 0.008 38.007 38.000 -0.002 0.000 1.537 122 I HN -0.419 nan 8.210 nan 0.000 0.461 123 E N 1.216 121.428 120.200 0.020 0.000 2.204 123 E HA -0.068 4.283 4.350 0.003 0.000 0.195 123 E C 1.880 178.509 176.600 0.048 0.000 0.990 123 E CA 1.269 57.686 56.400 0.028 0.000 0.821 123 E CB -0.473 29.244 29.700 0.028 0.000 0.750 123 E HN 0.723 nan 8.360 nan 0.000 0.477 124 G N 0.089 108.925 108.800 0.060 0.000 2.421 124 G HA2 -0.066 3.896 3.960 0.003 0.000 0.217 124 G HA3 -0.066 3.896 3.960 0.003 0.000 0.217 124 G C 0.575 175.555 174.900 0.134 0.000 1.143 124 G CA 0.117 45.281 45.100 0.106 0.000 0.784 124 G HN 0.150 nan 8.290 nan 0.000 0.541 125 I N 0.806 121.414 120.570 0.063 0.000 2.355 125 I HA 0.373 4.544 4.170 0.003 0.000 0.288 125 I C 1.283 177.393 176.117 -0.012 0.000 0.999 125 I CA -0.747 60.542 61.300 -0.018 0.000 1.163 125 I CB 2.122 40.078 38.000 -0.072 0.000 1.316 125 I HN 0.068 nan 8.210 nan 0.000 0.454 126 A N 4.725 127.547 122.820 0.002 0.000 1.897 126 A HA 0.056 4.378 4.320 0.003 0.000 0.215 126 A C 0.905 178.470 177.584 -0.031 0.000 1.181 126 A CA 1.474 53.515 52.037 0.006 0.000 0.620 126 A CB -0.062 18.961 19.000 0.038 0.000 0.821 126 A HN 0.751 nan 8.150 nan 0.000 0.443 127 S N -3.225 112.457 115.700 -0.031 0.000 2.595 127 S HA 0.511 4.982 4.470 0.003 0.000 0.270 127 S C -1.431 173.162 174.600 -0.011 0.000 1.145 127 S CA -0.411 57.752 58.200 -0.061 0.000 0.825 127 S CB 1.097 64.205 63.200 -0.154 0.000 1.107 127 S HN 0.587 nan 8.310 nan 0.000 0.461 128 V N 2.142 122.043 119.914 -0.022 0.000 2.444 128 V HA 0.743 4.865 4.120 0.003 0.000 0.294 128 V C -0.893 175.204 176.094 0.006 0.000 1.022 128 V CA -0.551 61.756 62.300 0.011 0.000 0.850 128 V CB 1.631 33.452 31.823 -0.004 0.000 0.992 128 V HN 0.844 nan 8.190 nan 0.000 0.426 129 K N 4.552 124.979 120.400 0.045 0.000 2.422 129 K HA 0.644 4.965 4.320 0.003 0.000 0.251 129 K C -1.041 175.542 176.600 -0.030 0.000 0.933 129 K CA -0.572 55.716 56.287 0.003 0.000 0.798 129 K CB 3.113 35.624 32.500 0.019 0.000 1.238 129 K HN 0.507 nan 8.250 nan 0.000 0.428 130 I N 2.352 122.877 120.570 -0.076 0.000 2.385 130 I HA 0.317 4.488 4.170 0.003 0.000 0.294 130 I C 0.200 176.179 176.117 -0.230 0.000 0.988 130 I CA -0.249 60.963 61.300 -0.146 0.000 1.265 130 I CB 1.044 38.989 38.000 -0.092 0.000 1.388 130 I HN 0.304 nan 8.210 nan 0.000 0.480 131 K N 5.212 125.328 120.400 -0.473 0.000 2.469 131 K HA 0.665 4.986 4.320 0.003 0.000 0.268 131 K C -1.231 175.009 176.600 -0.601 0.000 1.027 131 K CA -1.065 54.909 56.287 -0.522 0.000 0.893 131 K CB 2.396 34.538 32.500 -0.597 0.000 1.460 131 K HN 0.427 nan 8.250 nan 0.000 0.449 132 R N 0.496 120.824 120.500 -0.286 0.000 2.803 132 R HA 0.367 4.709 4.340 0.003 0.000 0.276 132 R C -0.637 175.619 176.300 -0.073 0.000 0.978 132 R CA -1.038 54.983 56.100 -0.132 0.000 0.939 132 R CB 0.922 31.146 30.300 -0.126 0.000 1.179 132 R HN 0.399 nan 8.270 nan 0.000 0.472 133 N N 1.916 120.491 118.700 -0.209 0.000 3.103 133 N HA -0.039 4.703 4.740 0.003 0.000 0.305 133 N C 0.669 175.525 175.510 -1.091 0.000 1.232 133 N CA 0.212 52.666 53.050 -0.993 0.000 1.190 133 N CB 0.608 38.748 38.487 -0.579 0.000 1.461 133 N HN 0.703 nan 8.380 nan 0.000 0.538 134 T N -2.461 111.528 114.554 -0.942 0.000 2.788 134 T HA -0.183 4.169 4.350 0.003 0.000 0.268 134 T C 1.652 176.211 174.700 -0.235 0.000 1.044 134 T CA 0.778 62.658 62.100 -0.367 0.000 1.139 134 T CB -0.500 68.329 68.868 -0.065 0.000 0.867 134 T HN 0.651 nan 8.240 nan 0.000 0.454 135 W N 1.685 123.037 121.300 0.087 0.000 2.538 135 W HA 0.332 4.994 4.660 0.002 0.000 0.254 135 W C 2.006 178.542 176.519 0.028 0.000 1.249 135 W CA 0.304 57.684 57.345 0.059 0.000 1.253 135 W CB -0.638 28.869 29.460 0.079 0.000 1.130 135 W HN 0.353 nan 8.180 nan 0.000 0.618 136 S N 0.689 116.258 115.700 -0.219 0.000 3.465 136 S HA 0.022 4.494 4.470 0.003 0.000 0.179 136 S C 0.847 175.364 174.600 -0.139 0.000 0.922 136 S CA 0.427 58.548 58.200 -0.132 0.000 1.168 136 S CB -0.368 62.691 63.200 -0.236 0.000 1.229 136 S HN 0.167 nan 8.310 nan 0.000 0.867 137 D N 0.034 120.326 120.400 -0.180 0.000 2.440 137 D HA 0.304 4.945 4.640 0.003 0.000 0.216 137 D C 0.378 176.599 176.300 -0.132 0.000 1.150 137 D CA 0.082 54.010 54.000 -0.120 0.000 0.832 137 D CB -0.560 40.187 40.800 -0.089 0.000 0.992 137 D HN 0.433 nan 8.370 nan 0.000 0.502 138 N N 0.102 118.682 118.700 -0.199 0.000 2.778 138 N HA -0.237 4.504 4.740 0.003 0.000 0.249 138 N C -0.632 174.809 175.510 -0.115 0.000 1.069 138 N CA 0.996 53.946 53.050 -0.167 0.000 0.831 138 N CB -1.545 36.878 38.487 -0.106 0.000 1.142 138 N HN 0.476 nan 8.380 nan 0.000 0.573 139 S N -0.593 115.048 115.700 -0.099 0.000 2.568 139 S HA 0.131 4.603 4.470 0.003 0.000 0.282 139 S C 0.224 174.833 174.600 0.014 0.000 1.338 139 S CA -0.317 57.861 58.200 -0.037 0.000 1.045 139 S CB 1.051 64.237 63.200 -0.024 0.000 0.873 139 S HN 0.228 nan 8.310 nan 0.000 0.516 140 E N 1.528 121.732 120.200 0.007 0.000 2.331 140 E HA 0.438 4.790 4.350 0.003 0.000 0.272 140 E C -0.763 175.889 176.600 0.087 0.000 1.036 140 E CA -0.396 55.992 56.400 -0.021 0.000 0.864 140 E CB 0.728 30.401 29.700 -0.044 0.000 1.035 140 E HN 0.762 nan 8.360 nan 0.000 0.408 141 Y N -0.241 120.072 120.300 0.022 0.000 2.638 141 Y HA 0.522 5.074 4.550 0.002 0.000 0.335 141 Y C -1.839 174.088 175.900 0.045 0.000 1.155 141 Y CA -1.476 56.657 58.100 0.054 0.000 1.046 141 Y CB 0.523 39.059 38.460 0.126 0.000 1.303 141 Y HN 0.361 nan 8.280 nan 0.000 0.460 142 L N 2.655 124.017 121.223 0.233 0.000 2.343 142 L HA 0.927 5.268 4.340 0.003 0.000 0.275 142 L C -0.530 176.450 176.870 0.183 0.000 1.056 142 L CA -0.516 54.392 54.840 0.113 0.000 0.804 142 L CB 1.248 43.370 42.059 0.105 0.000 1.203 142 L HN 0.994 nan 8.230 nan 0.000 0.440 143 A N 4.555 127.417 122.820 0.071 0.000 2.414 143 A HA 0.768 5.089 4.320 0.003 0.000 0.306 143 A C -1.728 175.858 177.584 0.004 0.000 1.054 143 A CA -0.505 51.545 52.037 0.022 0.000 0.724 143 A CB 1.198 20.228 19.000 0.051 0.000 1.267 143 A HN 0.526 nan 8.150 nan 0.000 0.418 144 L N 1.907 123.049 121.223 -0.136 0.000 2.313 144 L HA 0.483 4.825 4.340 0.003 0.000 0.283 144 L C -1.295 175.307 176.870 -0.447 0.000 1.013 144 L CA -0.073 54.602 54.840 -0.274 0.000 0.816 144 L CB 1.093 42.899 42.059 -0.422 0.000 1.236 144 L HN 0.623 nan 8.230 nan 0.000 0.419 145 Y N 3.504 123.577 120.300 -0.379 0.000 2.385 145 Y HA 0.411 4.962 4.550 0.002 0.000 0.341 145 Y C -0.653 175.065 175.900 -0.304 0.000 0.965 145 Y CA -0.437 57.517 58.100 -0.242 0.000 1.180 145 Y CB 0.532 38.924 38.460 -0.114 0.000 1.139 145 Y HN 0.375 nan 8.280 nan 0.000 0.502 146 Y N 1.876 122.213 120.300 0.062 0.000 2.313 146 Y HA 0.594 5.145 4.550 0.002 0.000 0.332 146 Y C 0.584 176.518 175.900 0.058 0.000 1.071 146 Y CA -0.907 57.219 58.100 0.044 0.000 1.169 146 Y CB 0.950 39.409 38.460 -0.001 0.000 1.192 146 Y HN 0.661 nan 8.280 nan 0.000 0.487 147 A N 1.901 124.831 122.820 0.184 0.000 2.257 147 A HA 0.522 4.844 4.320 0.003 0.000 0.289 147 A C 1.633 179.290 177.584 0.122 0.000 1.095 147 A CA -0.005 52.110 52.037 0.130 0.000 0.836 147 A CB -0.126 18.928 19.000 0.089 0.000 1.111 147 A HN 0.975 nan 8.150 nan 0.000 0.497 148 G N 0.166 109.024 108.800 0.096 0.000 2.476 148 G HA2 -0.153 3.808 3.960 0.003 0.000 0.218 148 G HA3 -0.153 3.808 3.960 0.003 0.000 0.218 148 G C -0.814 174.132 174.900 0.076 0.000 1.164 148 G CA 1.389 46.541 45.100 0.087 0.000 0.768 148 G HN 0.605 nan 8.290 nan 0.000 0.560 149 P HA 0.054 nan 4.420 nan 0.000 0.244 149 P C 1.372 178.707 177.300 0.060 0.000 1.211 149 P CA -0.071 63.063 63.100 0.057 0.000 0.760 149 P CB 0.013 31.741 31.700 0.048 0.000 0.961 150 I N 1.315 121.931 120.570 0.076 0.000 2.756 150 I HA -0.179 3.992 4.170 0.003 0.000 0.262 150 I C 2.254 178.387 176.117 0.027 0.000 1.225 150 I CA 0.907 62.247 61.300 0.068 0.000 1.472 150 I CB -0.421 37.635 38.000 0.092 0.000 1.094 150 I HN -0.100 nan 8.210 nan 0.000 0.454 151 R N -0.807 119.713 120.500 0.033 0.000 2.285 151 R HA 0.005 4.347 4.340 0.003 0.000 0.213 151 R C 1.583 177.901 176.300 0.031 0.000 1.068 151 R CA 1.389 57.508 56.100 0.031 0.000 1.004 151 R CB -0.836 29.499 30.300 0.058 0.000 0.873 151 R HN 0.233 nan 8.270 nan 0.000 0.467 152 S N 0.145 115.864 115.700 0.031 0.000 2.558 152 S HA 0.111 4.583 4.470 0.003 0.000 0.217 152 S C 0.159 174.771 174.600 0.020 0.000 0.975 152 S CA -0.098 58.118 58.200 0.026 0.000 0.912 152 S CB 0.381 63.597 63.200 0.027 0.000 0.776 152 S HN 0.268 nan 8.310 nan 0.000 0.526 153 S N 0.927 116.637 115.700 0.017 0.000 2.608 153 S HA 0.635 5.107 4.470 0.003 0.000 0.291 153 S C 0.723 175.324 174.600 0.003 0.000 1.146 153 S CA -0.835 57.370 58.200 0.009 0.000 1.043 153 S CB 1.456 64.662 63.200 0.010 0.000 1.037 153 S HN 0.420 nan 8.310 nan 0.000 0.520 154 G N 0.577 109.377 108.800 0.001 0.000 2.621 154 G HA2 0.419 4.381 3.960 0.003 0.000 0.271 154 G HA3 0.419 4.381 3.960 0.003 0.000 0.271 154 G C 1.094 175.986 174.900 -0.014 0.000 1.236 154 G CA -0.218 44.883 45.100 0.001 0.000 0.958 154 G HN 0.799 nan 8.290 nan 0.000 0.512 155 G N -1.405 107.389 108.800 -0.010 0.000 2.443 155 G HA2 -0.095 3.867 3.960 0.003 0.000 0.219 155 G HA3 -0.095 3.867 3.960 0.003 0.000 0.219 155 G C 1.642 176.520 174.900 -0.037 0.000 1.131 155 G CA 1.623 46.709 45.100 -0.024 0.000 0.775 155 G HN 0.579 nan 8.290 nan 0.000 0.547 156 T N 1.594 116.133 114.554 -0.024 0.000 2.737 156 T HA 0.047 4.399 4.350 0.003 0.000 0.265 156 T C 2.843 177.491 174.700 -0.087 0.000 1.038 156 T CA 1.384 63.463 62.100 -0.035 0.000 1.144 156 T CB -0.328 68.548 68.868 0.014 0.000 0.866 156 T HN 0.341 nan 8.240 nan 0.000 0.434 157 A N 1.432 124.212 122.820 -0.066 0.000 1.930 157 A HA -0.151 4.171 4.320 0.003 0.000 0.217 157 A C 2.291 179.836 177.584 -0.064 0.000 1.175 157 A CA 1.446 53.438 52.037 -0.074 0.000 0.627 157 A CB -0.649 18.328 19.000 -0.038 0.000 0.815 157 A HN 0.553 nan 8.150 nan 0.000 0.443 158 Q N -0.512 119.249 119.800 -0.065 0.000 2.096 158 Q HA -0.135 4.207 4.340 0.003 0.000 0.204 158 Q C 2.437 178.384 176.000 -0.088 0.000 0.982 158 Q CA 1.502 57.247 55.803 -0.096 0.000 0.850 158 Q CB -0.424 28.232 28.738 -0.137 0.000 0.901 158 Q HN 0.684 nan 8.270 nan 0.000 0.422 159 A N 0.864 123.633 122.820 -0.085 0.000 1.902 159 A HA -0.159 4.162 4.320 0.003 0.000 0.217 159 A C 2.079 179.594 177.584 -0.115 0.000 1.181 159 A CA 1.155 53.145 52.037 -0.079 0.000 0.623 159 A CB -0.672 18.277 19.000 -0.085 0.000 0.818 159 A HN 0.288 nan 8.150 nan 0.000 0.443 160 L N 0.530 121.647 121.223 -0.177 0.000 2.093 160 L HA -0.179 4.162 4.340 0.003 0.000 0.208 160 L C 3.014 179.816 176.870 -0.114 0.000 1.085 160 L CA 1.449 56.141 54.840 -0.247 0.000 0.755 160 L CB -0.459 41.386 42.059 -0.358 0.000 0.904 160 L HN 0.622 nan 8.230 nan 0.000 0.435 161 S N -0.700 114.987 115.700 -0.021 0.000 2.383 161 S HA -0.154 4.318 4.470 0.003 0.000 0.229 161 S C 1.884 176.563 174.600 0.131 0.000 1.030 161 S CA 1.325 59.573 58.200 0.081 0.000 1.002 161 S CB -0.850 62.480 63.200 0.217 0.000 0.829 161 S HN 0.192 nan 8.310 nan 0.000 0.467 162 V N 1.770 121.771 119.914 0.145 0.000 2.307 162 V HA -0.075 4.047 4.120 0.003 0.000 0.245 162 V C 2.499 178.728 176.094 0.224 0.000 1.045 162 V CA 1.627 64.063 62.300 0.226 0.000 1.024 162 V CB -1.032 30.952 31.823 0.268 0.000 0.651 162 V HN 0.442 nan 8.190 nan 0.000 0.449 163 L N 0.226 121.460 121.223 0.019 0.000 1.989 163 L HA -0.150 4.191 4.340 0.003 0.000 0.211 163 L C 2.419 179.316 176.870 0.046 0.000 1.071 163 L CA 1.902 56.668 54.840 -0.124 0.000 0.749 163 L CB -0.638 41.175 42.059 -0.409 0.000 0.890 163 L HN 0.130 nan 8.230 nan 0.000 0.431 164 V N 0.288 120.208 119.914 0.011 0.000 2.250 164 V HA -0.342 3.779 4.120 0.003 0.000 0.250 164 V C 2.650 178.839 176.094 0.158 0.000 1.060 164 V CA 2.057 64.399 62.300 0.070 0.000 1.030 164 V CB -1.890 29.944 31.823 0.020 0.000 0.643 164 V HN 0.674 nan 8.190 nan 0.000 0.445 165 G N -0.370 108.521 108.800 0.151 0.000 2.574 165 G HA2 -0.443 3.519 3.960 0.003 0.000 0.220 165 G HA3 -0.443 3.519 3.960 0.003 0.000 0.220 165 G C 1.325 176.349 174.900 0.207 0.000 1.173 165 G CA 1.580 46.779 45.100 0.165 0.000 0.772 165 G HN 0.580 nan 8.290 nan 0.000 0.585 166 D N -1.014 119.559 120.400 0.289 0.000 2.097 166 D HA -0.162 4.480 4.640 0.003 0.000 0.195 166 D C 2.111 178.568 176.300 0.262 0.000 0.989 166 D CA 1.022 55.219 54.000 0.328 0.000 0.827 166 D CB -0.384 40.763 40.800 0.578 0.000 0.966 166 D HN 0.364 nan 8.370 nan 0.000 0.456 167 Y N 0.232 120.625 120.300 0.156 0.000 2.181 167 Y HA -0.170 4.381 4.550 0.002 0.000 0.288 167 Y C 2.181 178.128 175.900 0.080 0.000 1.146 167 Y CA 1.351 59.513 58.100 0.104 0.000 1.164 167 Y CB -0.272 38.224 38.460 0.060 0.000 0.982 167 Y HN -0.094 nan 8.280 nan 0.000 0.515 168 V N 1.488 121.520 119.914 0.195 0.000 2.295 168 V HA -0.336 3.786 4.120 0.003 0.000 0.246 168 V C 2.390 178.493 176.094 0.015 0.000 1.049 168 V CA 2.446 64.809 62.300 0.104 0.000 1.024 168 V CB -0.709 31.198 31.823 0.139 0.000 0.648 168 V HN 0.519 nan 8.190 nan 0.000 0.447 169 R N 0.695 121.225 120.500 0.051 0.000 2.120 169 R HA -0.121 4.221 4.340 0.003 0.000 0.234 169 R C 2.227 178.523 176.300 -0.006 0.000 1.123 169 R CA 1.484 57.608 56.100 0.040 0.000 0.975 169 R CB -0.586 29.766 30.300 0.087 0.000 0.866 169 R HN 0.359 nan 8.270 nan 0.000 0.446 170 R N 0.611 121.086 120.500 -0.042 0.000 2.075 170 R HA 0.040 4.381 4.340 0.003 0.000 0.232 170 R C 1.978 178.189 176.300 -0.149 0.000 1.126 170 R CA 1.140 57.186 56.100 -0.090 0.000 0.963 170 R CB -0.107 30.128 30.300 -0.108 0.000 0.858 170 R HN 0.073 nan 8.270 nan 0.000 0.435 171 K N 0.791 121.049 120.400 -0.236 0.000 2.147 171 K HA -0.066 4.255 4.320 0.003 0.000 0.205 171 K C 1.834 178.357 176.600 -0.128 0.000 1.049 171 K CA 1.056 57.212 56.287 -0.218 0.000 0.936 171 K CB -0.070 32.283 32.500 -0.245 0.000 0.722 171 K HN 0.244 nan 8.250 nan 0.000 0.446 172 L N -0.306 120.862 121.223 -0.092 0.000 2.591 172 L HA 0.070 4.411 4.340 0.003 0.000 0.228 172 L C 0.944 177.779 176.870 -0.058 0.000 1.133 172 L CA 0.427 55.223 54.840 -0.073 0.000 0.880 172 L CB -0.120 41.916 42.059 -0.037 0.000 1.033 172 L HN 0.350 nan 8.230 nan 0.000 0.450 173 G N 0.364 109.132 108.800 -0.054 0.000 2.136 173 G HA2 -0.264 3.698 3.960 0.003 0.000 0.242 173 G HA3 -0.264 3.698 3.960 0.003 0.000 0.242 173 G C 0.172 175.061 174.900 -0.019 0.000 0.989 173 G CA -0.156 44.921 45.100 -0.039 0.000 0.682 173 G HN 0.222 nan 8.290 nan 0.000 0.522 174 L N 0.162 121.381 121.223 -0.006 0.000 2.418 174 L HA 0.492 4.833 4.340 0.003 0.000 0.265 174 L C 0.830 177.723 176.870 0.039 0.000 1.143 174 L CA -0.907 53.944 54.840 0.019 0.000 0.809 174 L CB 0.606 42.686 42.059 0.035 0.000 1.124 174 L HN 0.077 nan 8.230 nan 0.000 0.456 175 D N 0.890 121.325 120.400 0.058 0.000 2.433 175 D HA 0.187 4.828 4.640 0.003 0.000 0.255 175 D C -0.019 176.350 176.300 0.115 0.000 1.226 175 D CA -0.350 53.689 54.000 0.064 0.000 1.015 175 D CB 0.820 41.650 40.800 0.050 0.000 1.091 175 D HN 0.293 nan 8.370 nan 0.000 0.527 176 R N 0.312 120.856 120.500 0.073 0.000 2.539 176 R HA 0.137 4.478 4.340 0.003 0.000 0.275 176 R C 0.126 176.471 176.300 0.074 0.000 1.077 176 R CA -0.625 55.517 56.100 0.069 0.000 1.097 176 R CB 0.374 30.661 30.300 -0.022 0.000 1.018 176 R HN 0.320 nan 8.270 nan 0.000 0.483 177 F N 2.269 122.109 119.950 -0.184 0.000 2.608 177 F HA -0.051 4.477 4.527 0.002 0.000 0.380 177 F C -0.032 175.564 175.800 -0.339 0.000 1.083 177 F CA 0.319 57.957 58.000 -0.602 0.000 1.266 177 F CB 0.394 39.005 39.000 -0.648 0.000 1.076 177 F HN 0.324 nan 8.300 nan 0.000 0.574 178 K N 7.500 127.475 120.400 -0.708 0.000 2.877 178 K HA 0.255 4.576 4.320 0.003 0.000 0.176 178 K C -2.583 173.725 176.600 -0.486 0.000 1.075 178 K CA -1.678 54.325 56.287 -0.474 0.000 0.939 178 K CB 0.487 32.868 32.500 -0.199 0.000 1.237 178 K HN 0.348 nan 8.250 nan 0.000 0.607 179 P HA -0.103 nan 4.420 nan 0.000 0.265 179 P C 0.266 177.333 177.300 -0.390 0.000 1.193 179 P CA 0.290 62.755 63.100 -1.058 0.000 0.765 179 P CB 0.987 32.133 31.700 -0.922 0.000 0.823 180 S N 2.134 117.620 115.700 -0.357 0.000 2.650 180 S HA 0.005 4.477 4.470 0.003 0.000 0.251 180 S C 1.286 175.792 174.600 -0.157 0.000 1.325 180 S CA -0.173 57.894 58.200 -0.221 0.000 0.967 180 S CB 0.058 63.021 63.200 -0.395 0.000 1.000 180 S HN 0.527 nan 8.310 nan 0.000 0.584 181 E N 0.189 120.317 120.200 -0.121 0.000 2.072 181 E HA -0.092 4.259 4.350 0.003 0.000 0.190 181 E C 2.098 178.630 176.600 -0.114 0.000 0.982 181 E CA 0.703 57.044 56.400 -0.097 0.000 0.803 181 E CB -0.159 29.506 29.700 -0.058 0.000 0.755 181 E HN 0.673 nan 8.360 nan 0.000 0.453 182 K N 0.052 120.359 120.400 -0.156 0.000 2.152 182 K HA -0.188 4.134 4.320 0.003 0.000 0.206 182 K C 1.992 178.433 176.600 -0.265 0.000 1.048 182 K CA 1.252 57.433 56.287 -0.176 0.000 0.933 182 K CB 0.026 32.397 32.500 -0.215 0.000 0.721 182 K HN 0.223 nan 8.250 nan 0.000 0.447 183 H N 0.215 119.123 119.070 -0.271 0.000 2.326 183 H HA -0.076 4.482 4.556 0.003 0.000 0.301 183 H C 2.215 177.433 175.328 -0.184 0.000 1.081 183 H CA 1.715 57.621 56.048 -0.236 0.000 1.334 183 H CB -0.108 29.475 29.762 -0.299 0.000 1.385 183 H HN 0.198 nan 8.280 nan 0.000 0.504 184 I N 1.184 121.719 120.570 -0.060 0.000 2.076 184 I HA -0.260 3.912 4.170 0.003 0.000 0.237 184 I C 2.473 178.506 176.117 -0.140 0.000 1.059 184 I CA 1.326 62.568 61.300 -0.095 0.000 1.317 184 I CB -0.273 37.661 38.000 -0.110 0.000 1.037 184 I HN 0.123 nan 8.210 nan 0.000 0.398 185 E N 0.737 120.826 120.200 -0.184 0.000 2.160 185 E HA -0.194 4.157 4.350 0.003 0.000 0.195 185 E C 1.328 177.564 176.600 -0.608 0.000 0.991 185 E CA 0.632 56.838 56.400 -0.324 0.000 0.810 185 E CB -0.527 29.047 29.700 -0.211 0.000 0.742 185 E HN 0.313 nan 8.360 nan 0.000 0.466 189 E N 1.160 121.309 120.200 -0.086 0.000 2.058 189 E HA -0.269 4.082 4.350 0.003 0.000 0.194 189 E C 1.856 178.472 176.600 0.026 0.000 0.997 189 E CA 2.128 58.516 56.400 -0.019 0.000 0.801 189 E CB 0.024 29.706 29.700 -0.031 0.000 0.746 189 E HN 0.725 nan 8.360 nan 0.000 0.450 190 E N -0.061 120.144 120.200 0.008 0.000 2.110 190 E HA -0.173 4.178 4.350 0.003 0.000 0.193 190 E C 2.251 178.904 176.600 0.089 0.000 0.988 190 E CA 1.308 57.739 56.400 0.051 0.000 0.804 190 E CB 0.075 29.790 29.700 0.024 0.000 0.745 190 E HN 0.181 nan 8.360 nan 0.000 0.458 191 V N 1.438 121.389 119.914 0.061 0.000 2.261 191 V HA -0.283 3.838 4.120 0.003 0.000 0.246 191 V C 2.137 178.329 176.094 0.164 0.000 1.047 191 V CA 2.298 64.653 62.300 0.093 0.000 1.015 191 V CB -0.547 31.315 31.823 0.066 0.000 0.642 191 V HN 0.292 nan 8.190 nan 0.000 0.446 192 D N -0.396 120.089 120.400 0.142 0.000 2.097 192 D HA -0.190 4.452 4.640 0.003 0.000 0.195 192 D C 2.157 178.551 176.300 0.156 0.000 0.989 192 D CA 1.375 55.474 54.000 0.165 0.000 0.827 192 D CB -0.144 40.735 40.800 0.131 0.000 0.966 192 D HN 0.336 nan 8.370 nan 0.000 0.456 193 L N -0.585 120.717 121.223 0.131 0.000 2.017 193 L HA -0.190 4.152 4.340 0.003 0.000 0.208 193 L C 2.220 179.164 176.870 0.123 0.000 1.073 193 L CA 1.395 56.300 54.840 0.108 0.000 0.745 193 L CB -0.445 41.671 42.059 0.096 0.000 0.894 193 L HN 0.262 nan 8.230 nan 0.000 0.432 194 Y N -0.592 119.731 120.300 0.040 0.000 2.181 194 Y HA -0.374 4.177 4.550 0.002 0.000 0.288 194 Y C 2.701 178.611 175.900 0.016 0.000 1.146 194 Y CA 2.106 60.222 58.100 0.027 0.000 1.164 194 Y CB -0.217 38.265 38.460 0.037 0.000 0.982 194 Y HN 0.309 nan 8.280 nan 0.000 0.515 195 H N 0.054 119.216 119.070 0.152 0.000 2.319 195 H HA -0.140 4.417 4.556 0.003 0.000 0.297 195 H C 2.262 177.522 175.328 -0.113 0.000 1.097 195 H CA 2.409 58.446 56.048 -0.019 0.000 1.285 195 H CB -0.063 29.567 29.762 -0.219 0.000 1.368 195 H HN 0.226 nan 8.280 nan 0.000 0.495 196 R N -1.304 119.142 120.500 -0.091 0.000 2.127 196 R HA 0.007 4.348 4.340 0.003 0.000 0.217 196 R C 1.617 177.830 176.300 -0.145 0.000 1.074 196 R CA 1.545 57.567 56.100 -0.130 0.000 0.991 196 R CB 0.284 30.578 30.300 -0.010 0.000 0.895 196 R HN 0.563 nan 8.270 nan 0.000 0.450 197 T N -4.122 110.351 114.554 -0.136 0.000 3.004 197 T HA 0.207 4.559 4.350 0.003 0.000 0.266 197 T C 1.377 175.956 174.700 -0.202 0.000 0.986 197 T CA -0.185 61.836 62.100 -0.132 0.000 0.902 197 T CB 0.578 69.403 68.868 -0.072 0.000 1.118 197 T HN -0.110 nan 8.240 nan 0.000 0.522 198 V N -0.033 119.673 119.914 -0.347 0.000 2.840 198 V HA 0.528 4.649 4.120 0.003 0.000 0.234 198 V C 0.595 176.390 176.094 -0.498 0.000 1.159 198 V CA 0.322 62.321 62.300 -0.502 0.000 1.194 198 V CB 0.749 32.051 31.823 -0.868 0.000 0.971 198 V HN 0.468 nan 8.190 nan 0.000 0.494 199 S N -0.239 115.102 115.700 -0.598 0.000 2.590 199 S HA 0.338 4.810 4.470 0.003 0.000 0.286 199 S C -0.718 173.779 174.600 -0.171 0.000 1.147 199 S CA -0.719 57.285 58.200 -0.326 0.000 0.963 199 S CB 1.157 64.212 63.200 -0.242 0.000 1.124 199 S HN 0.421 nan 8.310 nan 0.000 0.458 200 R N 4.407 124.785 120.500 -0.203 0.000 2.538 200 R HA 0.185 4.527 4.340 0.003 0.000 0.282 200 R C -0.677 175.674 176.300 0.084 0.000 1.009 200 R CA 0.144 56.092 56.100 -0.253 0.000 1.063 200 R CB 0.088 30.243 30.300 -0.242 0.000 0.945 200 R HN 0.651 nan 8.270 nan 0.000 0.414 201 L N 5.288 126.709 121.223 0.330 0.000 2.319 201 L HA 0.026 4.367 4.340 0.003 0.000 0.280 201 L C 1.610 178.613 176.870 0.222 0.000 1.099 201 L CA -0.495 54.523 54.840 0.295 0.000 0.828 201 L CB 1.482 43.723 42.059 0.302 0.000 1.150 201 L HN 0.711 nan 8.230 nan 0.000 0.442 202 Q N 2.311 122.219 119.800 0.179 0.000 2.152 202 Q HA -0.193 4.149 4.340 0.003 0.000 0.206 202 Q C -0.092 176.038 176.000 0.217 0.000 0.985 202 Q CA 1.657 57.560 55.803 0.166 0.000 0.863 202 Q CB -0.144 28.678 28.738 0.139 0.000 0.904 202 Q HN 0.578 nan 8.270 nan 0.000 0.422 203 Y N 0.557 120.927 120.300 0.116 0.000 2.326 203 Y HA 0.237 4.789 4.550 0.002 0.000 0.331 203 Y C -0.873 175.114 175.900 0.145 0.000 0.962 203 Y CA -0.852 57.318 58.100 0.116 0.000 1.167 203 Y CB 0.768 39.282 38.460 0.090 0.000 1.148 203 Y HN 0.020 nan 8.280 nan 0.000 0.463 204 H N 8.391 127.110 119.070 -0.585 0.000 2.724 204 H HA 0.380 4.938 4.556 0.003 0.000 0.278 204 H C -2.526 172.466 175.328 -0.560 0.000 1.159 204 H CA -2.619 53.144 56.048 -0.475 0.000 1.254 204 H CB 0.838 30.279 29.762 -0.535 0.000 1.412 204 H HN 0.505 nan 8.280 nan 0.000 0.488 205 P HA -0.004 nan 4.420 nan 0.000 0.275 205 P C -0.256 176.860 177.300 -0.306 0.000 1.228 205 P CA -0.423 62.569 63.100 -0.180 0.000 0.786 205 P CB 1.095 32.875 31.700 0.133 0.000 0.927 206 S N 2.699 118.265 115.700 -0.222 0.000 2.576 206 S HA 0.095 4.567 4.470 0.003 0.000 0.272 206 S C -1.548 172.998 174.600 -0.091 0.000 1.352 206 S CA -0.602 57.486 58.200 -0.187 0.000 1.021 206 S CB -0.547 62.598 63.200 -0.092 0.000 0.887 206 S HN 0.270 nan 8.310 nan 0.000 0.542 207 P HA -0.172 nan 4.420 nan 0.000 0.218 207 P C 1.118 178.404 177.300 -0.023 0.000 1.154 207 P CA 1.644 64.723 63.100 -0.035 0.000 0.872 207 P CB -0.076 31.609 31.700 -0.025 0.000 0.790 208 E N -0.445 119.747 120.200 -0.012 0.000 2.118 208 E HA -0.186 4.165 4.350 0.003 0.000 0.195 208 E C 1.964 178.580 176.600 0.027 0.000 0.992 208 E CA 1.183 57.588 56.400 0.007 0.000 0.804 208 E CB -0.761 28.954 29.700 0.024 0.000 0.741 208 E HN 0.448 nan 8.360 nan 0.000 0.458 209 E N -0.020 120.208 120.200 0.047 0.000 2.072 209 E HA -0.113 4.239 4.350 0.003 0.000 0.190 209 E C 2.054 178.657 176.600 0.005 0.000 0.982 209 E CA 1.018 57.462 56.400 0.074 0.000 0.803 209 E CB 0.066 29.861 29.700 0.158 0.000 0.755 209 E HN 0.064 nan 8.360 nan 0.000 0.453 210 V N 1.293 121.205 119.914 -0.005 0.000 2.332 210 V HA -0.301 3.821 4.120 0.003 0.000 0.248 210 V C 2.239 178.296 176.094 -0.061 0.000 1.055 210 V CA 1.854 64.138 62.300 -0.028 0.000 1.038 210 V CB -0.516 31.294 31.823 -0.022 0.000 0.651 210 V HN 0.203 nan 8.190 nan 0.000 0.450 211 R N -0.573 119.891 120.500 -0.059 0.000 2.070 211 R HA -0.170 4.171 4.340 0.003 0.000 0.233 211 R C 2.314 178.540 176.300 -0.124 0.000 1.137 211 R CA 1.801 57.850 56.100 -0.084 0.000 0.945 211 R CB -0.754 29.508 30.300 -0.064 0.000 0.845 211 R HN 0.389 nan 8.270 nan 0.000 0.430 212 L N 1.169 122.334 121.223 -0.097 0.000 1.997 212 L HA -0.187 4.155 4.340 0.003 0.000 0.216 212 L C 1.077 177.749 176.870 -0.328 0.000 1.074 212 L CA 1.946 56.704 54.840 -0.137 0.000 0.763 212 L CB -0.746 41.312 42.059 -0.001 0.000 0.890 212 L HN 0.201 nan 8.230 nan 0.000 0.434 216 N N 0.664 118.939 118.700 -0.707 0.000 2.407 216 N HA 0.224 4.965 4.740 0.003 0.000 0.182 216 N C 0.293 175.257 175.510 -0.909 0.000 1.079 216 N CA 0.236 52.658 53.050 -1.046 0.000 0.882 216 N CB 1.135 38.394 38.487 -2.048 0.000 1.106 216 N HN 0.042 nan 8.380 nan 0.000 0.461 217 I N 4.016 124.198 120.570 -0.647 0.000 2.587 217 I HA 0.022 4.194 4.170 0.003 0.000 0.284 217 I C -1.355 174.667 176.117 -0.158 0.000 1.134 217 I CA -1.018 60.098 61.300 -0.306 0.000 1.410 217 I CB 1.094 39.054 38.000 -0.067 0.000 1.392 217 I HN -0.087 nan 8.210 nan 0.000 0.545 218 P HA 0.061 nan 4.420 nan 0.000 0.249 218 P C -0.118 177.242 177.300 0.099 0.000 1.229 218 P CA 0.658 63.738 63.100 -0.033 0.000 0.788 218 P CB 0.010 31.682 31.700 -0.047 0.000 1.072 219 I N -2.814 117.828 120.570 0.121 0.000 3.023 219 I HA 0.551 4.723 4.170 0.003 0.000 0.312 219 I C -0.409 175.671 176.117 -0.060 0.000 1.056 219 I CA -1.807 59.557 61.300 0.108 0.000 1.033 219 I CB 1.529 39.607 38.000 0.130 0.000 1.233 219 I HN -0.244 nan 8.210 nan 0.000 0.462 220 E N 2.718 122.698 120.200 -0.366 0.000 2.167 220 E HA 0.457 4.809 4.350 0.003 0.000 0.284 220 E C -1.168 175.222 176.600 -0.349 0.000 1.016 220 E CA -0.541 55.336 56.400 -0.871 0.000 0.817 220 E CB 0.846 29.723 29.700 -1.371 0.000 1.080 220 E HN 0.573 nan 8.360 nan 0.000 0.397 221 I N 4.719 125.171 120.570 -0.196 0.000 2.325 221 I HA 0.247 4.418 4.170 0.003 0.000 0.291 221 I C 0.461 176.525 176.117 -0.089 0.000 1.019 221 I CA 0.149 61.453 61.300 0.008 0.000 1.302 221 I CB 1.607 39.657 38.000 0.084 0.000 1.401 221 I HN 0.561 nan 8.210 nan 0.000 0.485 222 T N 3.253 117.735 114.554 -0.120 0.000 2.630 222 T HA 0.874 5.226 4.350 0.003 0.000 0.300 222 T C -0.743 173.838 174.700 -0.199 0.000 1.261 222 T CA -0.017 61.932 62.100 -0.251 0.000 1.060 222 T CB 1.539 70.101 68.868 -0.509 0.000 1.670 222 T HN 0.886 nan 8.240 nan 0.000 0.473 223 G N 0.464 109.140 108.800 -0.208 0.000 2.327 223 G HA2 0.423 4.384 3.960 0.003 0.000 0.291 223 G HA3 0.423 4.384 3.960 0.003 0.000 0.291 223 G C -1.401 173.622 174.900 0.204 0.000 1.290 223 G CA -0.418 44.735 45.100 0.089 0.000 0.857 223 G HN 0.809 nan 8.290 nan 0.000 0.520 224 E N -0.495 119.827 120.200 0.204 0.000 2.416 224 E HA 0.562 4.914 4.350 0.003 0.000 0.254 224 E C 0.795 177.464 176.600 0.115 0.000 1.241 224 E CA 0.625 57.115 56.400 0.150 0.000 0.969 224 E CB 0.678 30.447 29.700 0.114 0.000 0.999 224 E HN 0.997 nan 8.360 nan 0.000 0.481 225 A N 0.523 123.400 122.820 0.095 0.000 2.320 225 A HA 0.270 4.591 4.320 0.003 0.000 0.287 225 A C 0.665 178.300 177.584 0.086 0.000 1.181 225 A CA 0.177 52.265 52.037 0.085 0.000 0.831 225 A CB 0.210 19.253 19.000 0.072 0.000 1.102 225 A HN 0.711 nan 8.150 nan 0.000 0.513 226 T N -1.251 113.363 114.554 0.100 0.000 3.022 226 T HA 0.223 4.575 4.350 0.003 0.000 0.250 226 T C -0.016 174.739 174.700 0.092 0.000 1.060 226 T CA 0.414 62.575 62.100 0.102 0.000 1.013 226 T CB 0.072 69.021 68.868 0.134 0.000 0.982 226 T HN 0.541 nan 8.240 nan 0.000 0.508 227 D N 2.172 122.626 120.400 0.089 0.000 2.970 227 D HA 0.135 4.776 4.640 0.003 0.000 0.230 227 D C -0.880 175.450 176.300 0.051 0.000 1.276 227 D CA -0.345 53.692 54.000 0.062 0.000 0.910 227 D CB 1.910 42.749 40.800 0.064 0.000 1.590 227 D HN 0.528 nan 8.370 nan 0.000 0.551 228 E N 0.610 120.829 120.200 0.032 0.000 1.800 228 E HA 0.248 4.599 4.350 0.003 0.000 0.262 228 E C -0.346 176.267 176.600 0.023 0.000 1.219 228 E CA -0.150 56.267 56.400 0.028 0.000 1.051 228 E CB 0.307 30.019 29.700 0.021 0.000 1.074 228 E HN -0.023 nan 8.360 nan 0.000 0.433 229 V N 3.404 123.338 119.914 0.033 0.000 2.462 229 V HA 0.063 4.185 4.120 0.003 0.000 0.288 229 V C 0.026 176.142 176.094 0.038 0.000 1.020 229 V CA -1.031 61.287 62.300 0.029 0.000 0.857 229 V CB 1.395 33.236 31.823 0.029 0.000 1.013 229 V HN 0.483 nan 8.190 nan 0.000 0.431 230 E N 2.666 122.884 120.200 0.031 0.000 2.437 230 E HA 0.222 4.574 4.350 0.003 0.000 0.263 230 E C -0.181 176.444 176.600 0.040 0.000 1.030 230 E CA 0.143 56.563 56.400 0.033 0.000 0.934 230 E CB 1.509 31.223 29.700 0.024 0.000 0.943 230 E HN 0.373 nan 8.360 nan 0.000 0.444 231 V N 1.485 121.427 119.914 0.046 0.000 2.881 231 V HA 0.118 4.240 4.120 0.003 0.000 0.316 231 V C 1.411 177.542 176.094 0.062 0.000 1.070 231 V CA -0.198 62.139 62.300 0.063 0.000 0.976 231 V CB 1.809 33.673 31.823 0.068 0.000 1.038 231 V HN 0.831 nan 8.190 nan 0.000 0.446 232 S N 1.934 117.687 115.700 0.088 0.000 2.343 232 S HA -0.113 4.358 4.470 0.003 0.000 0.212 232 S C 0.834 175.450 174.600 0.026 0.000 1.033 232 S CA 0.999 59.228 58.200 0.049 0.000 1.004 232 S CB -0.393 62.838 63.200 0.051 0.000 0.977 232 S HN 0.844 nan 8.310 nan 0.000 0.427 233 H N 2.848 121.903 119.070 -0.024 0.000 3.362 233 H HA 0.293 4.850 4.556 0.002 0.000 0.248 233 H C 0.554 175.854 175.328 -0.047 0.000 1.276 233 H CA 0.230 56.252 56.048 -0.044 0.000 1.520 233 H CB -0.330 29.395 29.762 -0.061 0.000 1.624 233 H HN 0.359 nan 8.280 nan 0.000 0.502 234 R N 1.287 121.812 120.500 0.041 0.000 2.608 234 R HA 0.234 4.576 4.340 0.003 0.000 0.255 234 R C -0.372 175.927 176.300 -0.001 0.000 1.086 234 R CA -1.092 55.021 56.100 0.021 0.000 1.125 234 R CB 0.855 31.163 30.300 0.014 0.000 1.193 234 R HN 0.493 nan 8.270 nan 0.000 0.553 235 D N 1.215 121.617 120.400 0.004 0.000 3.091 235 D HA -0.156 4.486 4.640 0.003 0.000 0.215 235 D C -0.292 175.990 176.300 -0.029 0.000 1.214 235 D CA 0.878 54.879 54.000 0.002 0.000 0.870 235 D CB -0.784 40.020 40.800 0.008 0.000 0.874 235 D HN 0.270 nan 8.370 nan 0.000 0.393 236 I N 0.164 120.699 120.570 -0.058 0.000 2.353 236 I HA 0.138 4.310 4.170 0.003 0.000 0.293 236 I C -0.974 175.111 176.117 -0.054 0.000 0.992 236 I CA -2.384 58.813 61.300 -0.171 0.000 1.268 236 I CB 0.571 38.356 38.000 -0.358 0.000 1.387 236 I HN -0.176 nan 8.210 nan 0.000 0.478 237 P HA -0.200 nan 4.420 nan 0.000 0.216 237 P C 1.433 178.912 177.300 0.299 0.000 1.151 237 P CA 1.895 65.118 63.100 0.205 0.000 0.953 237 P CB 0.118 32.061 31.700 0.406 0.000 0.789 238 G N -1.671 107.397 108.800 0.446 0.000 2.848 238 G HA2 0.066 4.027 3.960 0.003 0.000 0.208 238 G HA3 0.066 4.027 3.960 0.003 0.000 0.208 238 G C 0.145 175.233 174.900 0.313 0.000 1.152 238 G CA 0.031 45.416 45.100 0.474 0.000 0.789 238 G HN 0.232 nan 8.290 nan 0.000 0.531 239 V N 1.448 121.488 119.914 0.211 0.000 2.240 239 V HA 0.169 4.290 4.120 0.003 0.000 0.265 239 V C 0.538 176.707 176.094 0.124 0.000 1.073 239 V CA -0.487 61.901 62.300 0.147 0.000 0.857 239 V CB 0.754 32.629 31.823 0.087 0.000 1.114 239 V HN 0.281 nan 8.190 nan 0.000 0.469 240 E N 1.197 121.491 120.200 0.155 0.000 2.396 240 E HA -0.098 4.254 4.350 0.003 0.000 0.200 240 E C 1.050 177.706 176.600 0.093 0.000 1.023 240 E CA 0.734 57.208 56.400 0.122 0.000 0.857 240 E CB 0.016 29.794 29.700 0.130 0.000 0.775 240 E HN 0.628 nan 8.360 nan 0.000 0.525 241 T N -0.675 113.934 114.554 0.092 0.000 2.912 241 T HA 0.293 4.645 4.350 0.003 0.000 0.288 241 T C 0.106 174.841 174.700 0.059 0.000 1.030 241 T CA -0.851 61.293 62.100 0.073 0.000 1.020 241 T CB 0.776 69.691 68.868 0.078 0.000 1.056 241 T HN -0.138 nan 8.240 nan 0.000 0.480 242 N N 2.095 120.825 118.700 0.050 0.000 2.187 242 N HA 0.186 4.928 4.740 0.003 0.000 0.212 242 N C 0.302 175.841 175.510 0.047 0.000 1.152 242 N CA 0.031 53.107 53.050 0.044 0.000 0.872 242 N CB 0.812 39.320 38.487 0.036 0.000 1.025 242 N HN 0.641 nan 8.380 nan 0.000 0.514 243 Q N -0.184 119.647 119.800 0.052 0.000 2.298 243 Q HA 0.353 4.694 4.340 0.003 0.000 0.181 243 Q C -0.535 175.506 176.000 0.068 0.000 1.004 243 Q CA -0.815 55.022 55.803 0.057 0.000 1.050 243 Q CB 1.051 29.822 28.738 0.055 0.000 1.254 243 Q HN -0.058 nan 8.270 nan 0.000 0.531 244 L N 1.296 122.569 121.223 0.084 0.000 2.276 244 L HA 0.210 4.552 4.340 0.003 0.000 0.286 244 L C -0.102 176.831 176.870 0.106 0.000 1.061 244 L CA 0.556 55.462 54.840 0.110 0.000 0.807 244 L CB 0.739 42.898 42.059 0.167 0.000 1.177 244 L HN 0.389 nan 8.230 nan 0.000 0.429 245 R N 3.205 123.748 120.500 0.071 0.000 3.657 245 R HA 0.180 4.521 4.340 0.003 0.000 0.220 245 R C 1.443 177.744 176.300 0.002 0.000 1.548 245 R CA 0.181 56.309 56.100 0.048 0.000 1.465 245 R CB 0.070 30.385 30.300 0.025 0.000 1.330 245 R HN 0.974 nan 8.270 nan 0.000 0.707 246 G N 1.121 109.948 108.800 0.045 0.000 2.513 246 G HA2 -0.326 3.636 3.960 0.003 0.000 0.219 246 G HA3 -0.326 3.636 3.960 0.003 0.000 0.219 246 G C 1.429 176.243 174.900 -0.144 0.000 1.160 246 G CA 1.011 46.080 45.100 -0.051 0.000 0.767 246 G HN 0.610 nan 8.290 nan 0.000 0.571 247 G N 1.050 109.842 108.800 -0.012 0.000 2.446 247 G HA2 0.003 3.965 3.960 0.003 0.000 0.217 247 G HA3 0.003 3.965 3.960 0.003 0.000 0.217 247 G C 2.080 176.920 174.900 -0.101 0.000 1.168 247 G CA 1.683 46.785 45.100 0.003 0.000 0.771 247 G HN 0.737 nan 8.290 nan 0.000 0.551 248 A N 0.550 123.351 122.820 -0.031 0.000 1.898 248 A HA 0.084 4.405 4.320 0.003 0.000 0.216 248 A C 2.418 179.904 177.584 -0.163 0.000 1.181 248 A CA 1.280 53.281 52.037 -0.061 0.000 0.620 248 A CB -0.324 18.676 19.000 -0.000 0.000 0.819 248 A HN 0.387 nan 8.150 nan 0.000 0.442 249 I N -0.254 120.195 120.570 -0.202 0.000 2.142 249 I HA -0.270 3.901 4.170 0.003 0.000 0.240 249 I C 2.398 178.362 176.117 -0.255 0.000 1.078 249 I CA 1.207 62.354 61.300 -0.256 0.000 1.343 249 I CB -0.379 37.352 38.000 -0.448 0.000 1.046 249 I HN 0.286 nan 8.210 nan 0.000 0.405 250 L N -0.124 120.915 121.223 -0.307 0.000 2.042 250 L HA -0.217 4.124 4.340 0.003 0.000 0.210 250 L C 2.595 179.357 176.870 -0.180 0.000 1.076 250 L CA 1.113 55.831 54.840 -0.205 0.000 0.749 250 L CB -0.641 41.315 42.059 -0.171 0.000 0.893 250 L HN 0.119 nan 8.230 nan 0.000 0.432 251 V N -0.121 119.624 119.914 -0.281 0.000 2.427 251 V HA -0.252 3.869 4.120 0.003 0.000 0.248 251 V C 2.267 178.248 176.094 -0.188 0.000 1.051 251 V CA 1.325 63.417 62.300 -0.347 0.000 1.048 251 V CB -0.243 31.100 31.823 -0.799 0.000 0.666 251 V HN 0.368 nan 8.190 nan 0.000 0.456 252 L N 0.209 121.346 121.223 -0.143 0.000 2.023 252 L HA -0.032 4.309 4.340 0.003 0.000 0.205 252 L C 2.384 179.249 176.870 -0.009 0.000 1.073 252 L CA 2.628 57.436 54.840 -0.054 0.000 0.745 252 L CB -1.073 40.960 42.059 -0.042 0.000 0.900 252 L HN 0.313 nan 8.230 nan 0.000 0.435 253 A N 0.075 122.900 122.820 0.008 0.000 1.831 253 A HA -0.151 4.170 4.320 0.003 0.000 0.213 253 A C 1.953 179.615 177.584 0.129 0.000 1.223 253 A CA 1.189 53.298 52.037 0.120 0.000 0.604 253 A CB -0.626 18.449 19.000 0.126 0.000 0.878 253 A HN 0.561 nan 8.150 nan 0.000 0.450 254 E N -0.394 119.849 120.200 0.073 0.000 2.418 254 E HA 0.034 4.385 4.350 0.003 0.000 0.197 254 E C 1.587 178.184 176.600 -0.005 0.000 1.026 254 E CA 0.361 56.799 56.400 0.064 0.000 0.862 254 E CB -0.022 29.710 29.700 0.053 0.000 0.799 254 E HN 0.594 nan 8.360 nan 0.000 0.518 255 G N 0.668 109.444 108.800 -0.039 0.000 2.571 255 G HA2 -0.056 3.906 3.960 0.003 0.000 0.225 255 G HA3 -0.056 3.906 3.960 0.003 0.000 0.225 255 G C 1.496 176.368 174.900 -0.046 0.000 1.731 255 G CA -0.049 45.015 45.100 -0.059 0.000 0.858 255 G HN 0.043 nan 8.290 nan 0.000 0.611 256 V N 1.332 121.234 119.914 -0.020 0.000 2.252 256 V HA -0.160 3.962 4.120 0.003 0.000 0.249 256 V C 2.916 178.982 176.094 -0.046 0.000 1.056 256 V CA 1.736 64.049 62.300 0.022 0.000 1.022 256 V CB -0.659 31.247 31.823 0.137 0.000 0.641 256 V HN 0.297 nan 8.190 nan 0.000 0.445 257 L N -0.855 120.311 121.223 -0.096 0.000 2.049 257 L HA -0.137 4.204 4.340 0.003 0.000 0.203 257 L C 2.645 179.303 176.870 -0.353 0.000 1.074 257 L CA 1.709 56.416 54.840 -0.222 0.000 0.749 257 L CB -0.659 41.307 42.059 -0.154 0.000 0.907 257 L HN 0.355 nan 8.230 nan 0.000 0.439 258 Q N 0.462 120.012 119.800 -0.416 0.000 2.084 258 Q HA -0.169 4.172 4.340 0.003 0.000 0.202 258 Q C 1.111 177.005 176.000 -0.176 0.000 0.978 258 Q CA 1.299 56.844 55.803 -0.429 0.000 0.844 258 Q CB 0.327 28.984 28.738 -0.135 0.000 0.898 258 Q HN 0.178 nan 8.270 nan 0.000 0.426 259 K N -0.088 120.255 120.400 -0.095 0.000 2.500 259 K HA 0.207 4.529 4.320 0.003 0.000 0.206 259 K C 1.098 177.680 176.600 -0.029 0.000 1.034 259 K CA 0.469 56.730 56.287 -0.044 0.000 1.179 259 K CB 0.545 33.030 32.500 -0.026 0.000 0.884 259 K HN 0.247 nan 8.250 nan 0.000 0.493 260 A N 1.628 124.433 122.820 -0.024 0.000 1.884 260 A HA -0.276 4.045 4.320 0.003 0.000 0.219 260 A C 2.243 179.825 177.584 -0.003 0.000 1.197 260 A CA 2.091 54.132 52.037 0.007 0.000 0.637 260 A CB -0.260 18.823 19.000 0.138 0.000 0.827 260 A HN 0.202 nan 8.150 nan 0.000 0.450 261 K N 0.063 120.460 120.400 -0.004 0.000 2.032 261 K HA -0.159 4.162 4.320 0.003 0.000 0.209 261 K C 2.007 178.596 176.600 -0.018 0.000 1.048 261 K CA 2.261 58.536 56.287 -0.020 0.000 0.927 261 K CB -0.383 32.101 32.500 -0.028 0.000 0.712 261 K HN 0.422 nan 8.250 nan 0.000 0.441 262 K N -0.348 120.052 120.400 0.000 0.000 2.057 262 K HA -0.102 4.219 4.320 0.003 0.000 0.207 262 K C 1.982 178.648 176.600 0.109 0.000 1.049 262 K CA 1.283 57.592 56.287 0.035 0.000 0.931 262 K CB -0.351 32.190 32.500 0.068 0.000 0.714 262 K HN 0.118 nan 8.250 nan 0.000 0.440 263 L N 0.316 121.578 121.223 0.064 0.000 2.046 263 L HA -0.151 4.190 4.340 0.003 0.000 0.208 263 L C 1.972 178.827 176.870 -0.025 0.000 1.077 263 L CA 1.435 56.289 54.840 0.022 0.000 0.747 263 L CB -0.499 41.497 42.059 -0.106 0.000 0.896 263 L HN 0.014 nan 8.230 nan 0.000 0.432 264 V N -0.280 119.603 119.914 -0.052 0.000 2.392 264 V HA -0.360 3.762 4.120 0.003 0.000 0.249 264 V C 2.642 178.701 176.094 -0.059 0.000 1.059 264 V CA 2.130 64.390 62.300 -0.066 0.000 1.051 264 V CB -0.620 31.171 31.823 -0.054 0.000 0.658 264 V HN 0.531 nan 8.190 nan 0.000 0.455 265 K N -1.065 119.296 120.400 -0.065 0.000 2.097 265 K HA -0.210 4.112 4.320 0.003 0.000 0.206 265 K C 2.097 178.603 176.600 -0.158 0.000 1.049 265 K CA 1.836 58.048 56.287 -0.124 0.000 0.933 265 K CB -0.334 32.060 32.500 -0.177 0.000 0.717 265 K HN 0.523 nan 8.250 nan 0.000 0.442 266 Y N 0.556 120.785 120.300 -0.118 0.000 2.200 266 Y HA -0.142 4.410 4.550 0.003 0.000 0.290 266 Y C 2.026 177.835 175.900 -0.152 0.000 1.137 266 Y CA 1.331 59.353 58.100 -0.131 0.000 1.163 266 Y CB -0.016 38.350 38.460 -0.156 0.000 0.988 266 Y HN 0.006 nan 8.280 nan 0.000 0.518 267 I N -0.028 120.528 120.570 -0.023 0.000 2.151 267 I HA -0.364 3.807 4.170 0.003 0.000 0.243 267 I C 1.833 177.923 176.117 -0.045 0.000 1.080 267 I CA 1.556 62.792 61.300 -0.105 0.000 1.339 267 I CB -0.330 37.562 38.000 -0.180 0.000 1.039 267 I HN 0.227 nan 8.210 nan 0.000 0.409 268 D N 0.877 121.252 120.400 -0.042 0.000 2.097 268 D HA -0.088 4.554 4.640 0.003 0.000 0.195 268 D C 1.258 177.538 176.300 -0.032 0.000 0.989 268 D CA 1.072 55.053 54.000 -0.031 0.000 0.827 268 D CB -0.174 40.601 40.800 -0.042 0.000 0.966 268 D HN 0.281 nan 8.370 nan 0.000 0.456 272 I N 2.022 122.630 120.570 0.062 0.000 2.556 272 I HA 0.203 4.375 4.170 0.003 0.000 0.284 272 I C 0.245 176.466 176.117 0.173 0.000 1.114 272 I CA -0.149 61.225 61.300 0.123 0.000 1.418 272 I CB 0.858 38.903 38.000 0.074 0.000 1.394 272 I HN 0.071 nan 8.210 nan 0.000 0.552 273 E N 4.084 124.412 120.200 0.214 0.000 2.280 273 E HA 0.376 4.728 4.350 0.003 0.000 0.264 273 E C 0.880 177.674 176.600 0.323 0.000 1.064 273 E CA 0.072 56.603 56.400 0.217 0.000 0.900 273 E CB 1.372 31.163 29.700 0.152 0.000 1.123 273 E HN 0.885 nan 8.360 nan 0.000 0.418 274 G N 0.782 109.738 108.800 0.261 0.000 2.176 274 G HA2 -0.230 3.732 3.960 0.003 0.000 0.232 274 G HA3 -0.230 3.732 3.960 0.003 0.000 0.232 274 G C 0.065 175.067 174.900 0.169 0.000 0.986 274 G CA -0.090 45.130 45.100 0.200 0.000 0.643 274 G HN 0.503 nan 8.290 nan 0.000 0.522 275 W N 1.632 123.014 121.300 0.136 0.000 3.015 275 W HA 0.534 5.196 4.660 0.002 0.000 0.429 275 W C 1.423 177.875 176.519 -0.112 0.000 0.976 275 W CA 0.004 57.372 57.345 0.037 0.000 2.086 275 W CB 0.487 29.916 29.460 -0.051 0.000 1.125 275 W HN 0.113 nan 8.180 nan 0.000 0.721 276 E N 0.726 121.030 120.200 0.174 0.000 2.118 276 E HA -0.227 4.125 4.350 0.003 0.000 0.195 276 E C 2.086 178.738 176.600 0.086 0.000 0.992 276 E CA 1.561 58.029 56.400 0.112 0.000 0.804 276 E CB -0.994 28.781 29.700 0.125 0.000 0.741 276 E HN 0.592 nan 8.360 nan 0.000 0.458 277 W N 0.965 122.306 121.300 0.069 0.000 2.331 277 W HA -0.176 4.485 4.660 0.003 0.000 0.291 277 W C 1.608 178.211 176.519 0.139 0.000 1.214 277 W CA 0.512 57.895 57.345 0.063 0.000 1.228 277 W CB -1.085 28.365 29.460 -0.016 0.000 1.135 277 W HN 0.053 nan 8.180 nan 0.000 0.537 278 L N 2.009 122.590 121.223 -1.071 0.000 2.131 278 L HA -0.035 4.307 4.340 0.003 0.000 0.206 278 L C 2.708 179.455 176.870 -0.205 0.000 1.087 278 L CA 1.829 56.148 54.840 -0.868 0.000 0.767 278 L CB -0.687 40.823 42.059 -0.915 0.000 0.917 278 L HN -0.182 nan 8.230 nan 0.000 0.441 279 K N -0.368 119.953 120.400 -0.131 0.000 2.032 279 K HA -0.226 4.095 4.320 0.003 0.000 0.209 279 K C 1.952 178.552 176.600 0.001 0.000 1.048 279 K CA 2.070 58.335 56.287 -0.036 0.000 0.927 279 K CB -0.236 32.260 32.500 -0.008 0.000 0.712 279 K HN 0.420 nan 8.250 nan 0.000 0.441 280 E N 0.101 120.325 120.200 0.041 0.000 2.106 280 E HA -0.169 4.183 4.350 0.003 0.000 0.192 280 E C 1.807 178.458 176.600 0.086 0.000 0.984 280 E CA 0.884 57.327 56.400 0.070 0.000 0.806 280 E CB -0.154 29.614 29.700 0.114 0.000 0.750 280 E HN 0.240 nan 8.360 nan 0.000 0.458 281 F N 1.243 121.201 119.950 0.013 0.000 2.069 281 F HA -0.251 4.278 4.527 0.003 0.000 0.298 281 F C 2.029 177.825 175.800 -0.007 0.000 1.113 281 F CA 1.211 59.230 58.000 0.031 0.000 1.214 281 F CB -0.434 38.599 39.000 0.054 0.000 0.978 281 F HN -0.204 nan 8.300 nan 0.000 0.474 282 V N 0.770 120.590 119.914 -0.157 0.000 2.231 282 V HA -0.354 3.768 4.120 0.003 0.000 0.248 282 V C 2.420 178.384 176.094 -0.217 0.000 1.054 282 V CA 2.349 64.514 62.300 -0.226 0.000 1.015 282 V CB -0.951 30.833 31.823 -0.065 0.000 0.638 282 V HN 0.444 nan 8.190 nan 0.000 0.444 283 E N 0.838 120.964 120.200 -0.122 0.000 2.049 283 E HA -0.258 4.094 4.350 0.003 0.000 0.198 283 E C 2.081 178.618 176.600 -0.105 0.000 1.007 283 E CA 2.121 58.469 56.400 -0.087 0.000 0.809 283 E CB -0.626 29.048 29.700 -0.042 0.000 0.749 283 E HN 0.513 nan 8.360 nan 0.000 0.450 284 A N 0.725 123.472 122.820 -0.122 0.000 1.908 284 A HA -0.207 4.115 4.320 0.003 0.000 0.218 284 A C 2.078 179.565 177.584 -0.163 0.000 1.181 284 A CA 1.911 53.879 52.037 -0.114 0.000 0.627 284 A CB -0.495 18.459 19.000 -0.078 0.000 0.818 284 A HN 0.146 nan 8.150 nan 0.000 0.445 285 K N -0.074 120.147 120.400 -0.298 0.000 2.057 285 K HA -0.119 4.203 4.320 0.003 0.000 0.206 285 K C 1.809 178.320 176.600 -0.149 0.000 1.050 285 K CA 1.543 57.669 56.287 -0.268 0.000 0.935 285 K CB -0.382 31.853 32.500 -0.441 0.000 0.715 285 K HN 0.699 nan 8.250 nan 0.000 0.439 286 E N 0.855 120.971 120.200 -0.139 0.000 2.077 286 E HA -0.121 4.231 4.350 0.003 0.000 0.193 286 E C 1.809 178.374 176.600 -0.059 0.000 0.989 286 E CA 0.892 57.242 56.400 -0.082 0.000 0.800 286 E CB 0.103 29.760 29.700 -0.072 0.000 0.746 286 E HN 0.109 nan 8.360 nan 0.000 0.452 287 K N -0.484 119.879 120.400 -0.061 0.000 2.366 287 K HA -0.002 4.320 4.320 0.003 0.000 0.198 287 K C 1.270 177.849 176.600 -0.034 0.000 1.044 287 K CA 0.849 57.111 56.287 -0.041 0.000 0.973 287 K CB 0.264 32.743 32.500 -0.036 0.000 0.767 287 K HN 0.311 nan 8.250 nan 0.000 0.475 288 G N 2.308 111.082 108.800 -0.043 0.000 2.160 288 G HA2 -0.214 3.748 3.960 0.003 0.000 0.251 288 G HA3 -0.214 3.748 3.960 0.003 0.000 0.251 288 G C -0.227 174.658 174.900 -0.024 0.000 1.008 288 G CA 0.082 45.163 45.100 -0.031 0.000 0.724 288 G HN 0.199 nan 8.290 nan 0.000 0.514 289 E N 0.792 120.974 120.200 -0.030 0.000 2.349 289 E HA 0.361 4.712 4.350 0.003 0.000 0.265 289 E C 0.890 177.483 176.600 -0.012 0.000 1.064 289 E CA -0.312 56.078 56.400 -0.017 0.000 0.886 289 E CB 0.664 30.355 29.700 -0.014 0.000 1.036 289 E HN 0.668 nan 8.360 nan 0.000 0.413 290 E N 1.397 121.599 120.200 0.003 0.000 2.392 290 E HA 0.140 4.491 4.350 0.003 0.000 0.259 290 E C 0.585 177.205 176.600 0.034 0.000 1.108 290 E CA -0.241 56.169 56.400 0.016 0.000 0.916 290 E CB 0.644 30.355 29.700 0.017 0.000 0.989 290 E HN 0.342 nan 8.360 nan 0.000 0.432 291 I N 0.000 120.605 120.570 0.058 0.000 2.984 291 I HA 0.000 4.172 4.170 0.003 0.000 0.288 291 I CA 0.000 61.361 61.300 0.102 0.000 1.566 291 I CB 0.000 38.087 38.000 0.145 0.000 1.214 291 I HN 0.000 nan 8.210 nan 0.000 0.494