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 1u0z_1_A DATA FIRST_RESID 74 DATA SEQUENCE EKFAFQAEVN RMMKLIINSL YKNKEIFLRE LISNASDALD KIRLISLTDE DATA SEQUENCE NALAGNEELT VKIKCDKEKN LLHVTDTGVG MTREELVKNL GTIXXXGTSE DATA SEQUENCE FLNKMTEXXX XXXXTSELIG QFGVGFYSAF LVADKVIVTS KHNNDTQHIW DATA SEQUENCE ESDSNEFSVI ADPRGNTLGR GTTITLVLKE EASDYLELDT IKNLVKKYSQ DATA SEQUENCE FINFPIYVWS SKXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXTVWDW ELMN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 74 E HA 0.000 nan 4.350 nan 0.000 0.291 74 E C 0.000 176.520 176.600 -0.133 0.000 1.382 74 E CA 0.000 56.378 56.400 -0.037 0.000 0.976 74 E CB 0.000 29.709 29.700 0.015 0.000 0.812 75 K N 1.152 121.295 120.400 -0.429 0.000 2.159 75 K HA 0.723 5.042 4.320 -0.000 0.000 0.266 75 K C -0.868 175.245 176.600 -0.812 0.000 0.975 75 K CA -0.077 55.961 56.287 -0.416 0.000 0.865 75 K CB 0.491 32.820 32.500 -0.285 0.000 1.087 75 K HN 0.015 nan 8.250 nan 0.000 0.446 76 F N -0.090 119.461 119.950 -0.664 0.000 2.599 76 F HA 0.687 5.214 4.527 -0.000 0.000 0.311 76 F C 0.430 175.714 175.800 -0.859 0.000 1.076 76 F CA -1.215 56.266 58.000 -0.866 0.000 0.937 76 F CB 2.504 40.640 39.000 -1.440 0.000 1.282 76 F HN 0.648 nan 8.300 nan 0.000 0.460 77 A N 1.339 123.992 122.820 -0.278 0.000 2.306 77 A HA 0.781 5.101 4.320 -0.000 0.000 0.330 77 A C -1.151 176.471 177.584 0.063 0.000 1.146 77 A CA -0.460 51.525 52.037 -0.086 0.000 0.827 77 A CB 0.405 19.413 19.000 0.014 0.000 1.178 77 A HN 0.568 nan 8.150 nan 0.000 0.490 78 F N 0.468 120.578 119.950 0.266 0.000 2.410 78 F HA 0.278 4.805 4.527 -0.000 0.000 0.334 78 F C 1.240 177.173 175.800 0.221 0.000 1.134 78 F CA 0.464 58.685 58.000 0.369 0.000 1.227 78 F CB 0.896 40.082 39.000 0.311 0.000 1.194 78 F HN 0.692 nan 8.300 nan 0.000 0.571 79 Q N 1.525 121.581 119.800 0.427 0.000 2.392 79 Q HA 0.222 4.562 4.340 -0.000 0.000 0.262 79 Q C 0.935 177.059 176.000 0.207 0.000 1.003 79 Q CA 0.096 56.053 55.803 0.257 0.000 0.888 79 Q CB 1.404 30.274 28.738 0.220 0.000 1.260 79 Q HN 0.901 nan 8.270 nan 0.000 0.435 80 A N 3.581 126.485 122.820 0.140 0.000 1.917 80 A HA -0.271 4.049 4.320 -0.000 0.000 0.219 80 A C 1.635 179.264 177.584 0.074 0.000 1.182 80 A CA 2.123 54.218 52.037 0.096 0.000 0.633 80 A CB -0.541 18.501 19.000 0.071 0.000 0.819 80 A HN 0.927 nan 8.150 nan 0.000 0.448 81 E N -0.448 119.804 120.200 0.086 0.000 2.160 81 E HA -0.102 4.248 4.350 -0.000 0.000 0.195 81 E C 1.933 178.562 176.600 0.048 0.000 0.991 81 E CA 1.203 57.648 56.400 0.075 0.000 0.810 81 E CB -0.396 29.367 29.700 0.104 0.000 0.742 81 E HN 0.398 nan 8.360 nan 0.000 0.466 82 V N 1.486 121.433 119.914 0.056 0.000 2.379 82 V HA -0.222 3.898 4.120 -0.000 0.000 0.245 82 V C 1.749 177.730 176.094 -0.188 0.000 1.044 82 V CA 1.544 63.802 62.300 -0.070 0.000 1.036 82 V CB -0.499 31.372 31.823 0.080 0.000 0.664 82 V HN 0.287 nan 8.190 nan 0.000 0.453 83 N N 0.636 119.282 118.700 -0.090 0.000 2.069 83 N HA -0.156 4.584 4.740 -0.000 0.000 0.191 83 N C 1.970 177.413 175.510 -0.113 0.000 1.031 83 N CA 1.453 54.423 53.050 -0.134 0.000 0.852 83 N CB -0.339 38.127 38.487 -0.036 0.000 1.018 83 N HN 0.496 nan 8.380 nan 0.000 0.423 84 R N 0.456 120.921 120.500 -0.059 0.000 2.081 84 R HA -0.032 4.308 4.340 -0.000 0.000 0.235 84 R C 2.279 178.546 176.300 -0.054 0.000 1.131 84 R CA 0.947 57.020 56.100 -0.045 0.000 0.960 84 R CB -0.380 29.909 30.300 -0.018 0.000 0.856 84 R HN 0.280 nan 8.270 nan 0.000 0.436 85 M N 0.525 120.091 119.600 -0.057 0.000 2.086 85 M HA -0.171 4.309 4.480 -0.000 0.000 0.261 85 M C 2.245 178.507 176.300 -0.063 0.000 1.067 85 M CA 1.691 56.976 55.300 -0.025 0.000 1.116 85 M CB 0.024 32.623 32.600 -0.001 0.000 1.348 85 M HN 0.110 nan 8.290 nan 0.000 0.407 86 M N -0.198 119.291 119.600 -0.185 0.000 2.108 86 M HA -0.267 4.213 4.480 -0.000 0.000 0.261 86 M C 1.955 178.230 176.300 -0.042 0.000 1.066 86 M CA 1.848 57.074 55.300 -0.124 0.000 1.107 86 M CB -0.451 32.004 32.600 -0.243 0.000 1.356 86 M HN 0.223 nan 8.290 nan 0.000 0.406 87 K N 0.331 120.692 120.400 -0.065 0.000 2.057 87 K HA -0.069 4.251 4.320 -0.000 0.000 0.206 87 K C 1.892 178.490 176.600 -0.003 0.000 1.050 87 K CA 1.069 57.335 56.287 -0.035 0.000 0.935 87 K CB -0.214 32.258 32.500 -0.047 0.000 0.715 87 K HN 0.302 nan 8.250 nan 0.000 0.439 88 L N 0.901 122.118 121.223 -0.011 0.000 1.994 88 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 88 L C 2.387 179.276 176.870 0.032 0.000 1.071 88 L CA 1.259 56.093 54.840 -0.008 0.000 0.745 88 L CB -0.450 41.577 42.059 -0.053 0.000 0.892 88 L HN 0.166 nan 8.230 nan 0.000 0.431 89 I N -0.159 120.452 120.570 0.068 0.000 2.163 89 I HA -0.340 3.830 4.170 -0.000 0.000 0.243 89 I C 2.458 178.640 176.117 0.109 0.000 1.085 89 I CA 1.625 62.993 61.300 0.115 0.000 1.347 89 I CB -0.276 37.832 38.000 0.180 0.000 1.044 89 I HN 0.201 nan 8.210 nan 0.000 0.408 90 I N 0.849 121.481 120.570 0.104 0.000 2.179 90 I HA -0.289 3.881 4.170 -0.000 0.000 0.242 90 I C 2.118 178.321 176.117 0.143 0.000 1.088 90 I CA 1.334 62.703 61.300 0.114 0.000 1.357 90 I CB -0.527 37.524 38.000 0.086 0.000 1.051 90 I HN 0.321 nan 8.210 nan 0.000 0.409 91 N N 0.325 119.097 118.700 0.119 0.000 2.309 91 N HA -0.090 4.650 4.740 -0.000 0.000 0.182 91 N C 1.939 177.608 175.510 0.265 0.000 1.018 91 N CA 1.121 54.272 53.050 0.168 0.000 0.876 91 N CB -0.118 38.419 38.487 0.084 0.000 0.972 91 N HN 0.250 nan 8.380 nan 0.000 0.434 92 S N 0.655 116.441 115.700 0.143 0.000 2.388 92 S HA 0.174 4.644 4.470 -0.000 0.000 0.223 92 S C 1.644 176.234 174.600 -0.017 0.000 1.034 92 S CA 0.375 58.620 58.200 0.074 0.000 0.963 92 S CB 0.148 63.368 63.200 0.033 0.000 0.827 92 S HN 0.226 nan 8.310 nan 0.000 0.481 93 L N 2.013 123.249 121.223 0.021 0.000 2.685 93 L HA 0.206 4.546 4.340 -0.000 0.000 0.233 93 L C 1.575 178.429 176.870 -0.026 0.000 1.173 93 L CA -0.101 54.722 54.840 -0.029 0.000 0.961 93 L CB -0.671 41.411 42.059 0.039 0.000 1.217 93 L HN 0.427 nan 8.230 nan 0.000 0.478 94 Y N 0.057 120.391 120.300 0.056 0.000 2.384 94 Y HA -0.179 4.371 4.550 -0.000 0.000 0.289 94 Y C 2.112 178.052 175.900 0.065 0.000 1.152 94 Y CA 1.231 59.365 58.100 0.057 0.000 1.258 94 Y CB -0.782 37.703 38.460 0.041 0.000 0.979 94 Y HN 0.074 nan 8.280 nan 0.000 0.549 95 K N 0.440 120.535 120.400 -0.509 0.000 2.358 95 K HA 0.234 4.554 4.320 -0.000 0.000 0.197 95 K C 0.636 177.186 176.600 -0.084 0.000 1.025 95 K CA 0.515 56.647 56.287 -0.259 0.000 1.104 95 K CB -0.197 32.027 32.500 -0.461 0.000 0.855 95 K HN 0.467 nan 8.250 nan 0.000 0.531 96 N N 0.555 119.226 118.700 -0.048 0.000 2.646 96 N HA 0.148 4.888 4.740 -0.000 0.000 0.303 96 N C -0.027 175.544 175.510 0.101 0.000 1.921 96 N CA -0.065 53.006 53.050 0.034 0.000 0.872 96 N CB 0.554 39.041 38.487 0.001 0.000 1.327 96 N HN 0.326 nan 8.380 nan 0.000 0.492 97 K N 0.165 120.659 120.400 0.158 0.000 2.147 97 K HA -0.160 4.160 4.320 -0.000 0.000 0.205 97 K C 1.401 178.208 176.600 0.344 0.000 1.049 97 K CA 1.218 57.638 56.287 0.222 0.000 0.936 97 K CB 0.194 32.835 32.500 0.235 0.000 0.722 97 K HN 0.482 nan 8.250 nan 0.000 0.446 98 E N 1.073 121.494 120.200 0.369 0.000 2.463 98 E HA -0.189 4.161 4.350 -0.000 0.000 0.201 98 E C 1.685 178.358 176.600 0.121 0.000 1.045 98 E CA 0.684 57.310 56.400 0.376 0.000 0.872 98 E CB -0.246 29.699 29.700 0.408 0.000 0.797 98 E HN 0.179 nan 8.360 nan 0.000 0.538 99 I N 1.766 122.385 120.570 0.081 0.000 2.614 99 I HA -0.152 4.018 4.170 -0.000 0.000 0.258 99 I C 1.785 177.762 176.117 -0.234 0.000 1.189 99 I CA 0.477 61.693 61.300 -0.141 0.000 1.462 99 I CB -0.402 37.562 38.000 -0.059 0.000 1.092 99 I HN 0.308 nan 8.210 nan 0.000 0.442 100 F N -0.564 119.307 119.950 -0.132 0.000 2.154 100 F HA -0.234 4.293 4.527 -0.000 0.000 0.301 100 F C 1.959 177.667 175.800 -0.154 0.000 1.087 100 F CA 1.375 59.282 58.000 -0.154 0.000 1.274 100 F CB -1.330 37.556 39.000 -0.189 0.000 1.009 100 F HN 0.082 nan 8.300 nan 0.000 0.485 101 L N 1.085 121.421 121.223 -1.478 0.000 2.093 101 L HA -0.067 4.273 4.340 -0.000 0.000 0.208 101 L C 2.791 179.386 176.870 -0.457 0.000 1.085 101 L CA 1.692 55.935 54.840 -0.995 0.000 0.755 101 L CB -1.006 40.569 42.059 -0.807 0.000 0.904 101 L HN 0.311 nan 8.230 nan 0.000 0.435 102 R N -0.747 119.359 120.500 -0.658 0.000 2.081 102 R HA -0.163 4.177 4.340 -0.000 0.000 0.235 102 R C 2.015 178.123 176.300 -0.319 0.000 1.131 102 R CA 1.531 57.211 56.100 -0.700 0.000 0.960 102 R CB -0.081 29.485 30.300 -1.224 0.000 0.856 102 R HN 0.372 nan 8.270 nan 0.000 0.436 103 E N 0.769 120.814 120.200 -0.259 0.000 2.072 103 E HA -0.161 4.189 4.350 -0.000 0.000 0.191 103 E C 2.128 178.685 176.600 -0.073 0.000 0.985 103 E CA 0.927 57.255 56.400 -0.121 0.000 0.801 103 E CB -0.204 29.457 29.700 -0.065 0.000 0.750 103 E HN 0.424 nan 8.360 nan 0.000 0.452 104 L N 0.378 121.556 121.223 -0.076 0.000 2.093 104 L HA -0.103 4.237 4.340 -0.000 0.000 0.208 104 L C 2.505 179.359 176.870 -0.027 0.000 1.085 104 L CA 0.803 55.631 54.840 -0.020 0.000 0.755 104 L CB -0.343 41.722 42.059 0.010 0.000 0.904 104 L HN 0.085 nan 8.230 nan 0.000 0.435 105 I N -1.047 119.496 120.570 -0.046 0.000 2.353 105 I HA -0.255 3.915 4.170 -0.000 0.000 0.248 105 I C 2.807 178.922 176.117 -0.002 0.000 1.119 105 I CA 1.091 62.384 61.300 -0.011 0.000 1.417 105 I CB -0.155 37.849 38.000 0.007 0.000 1.078 105 I HN 0.213 nan 8.210 nan 0.000 0.421 106 S N 1.168 116.856 115.700 -0.021 0.000 2.368 106 S HA -0.162 4.308 4.470 -0.000 0.000 0.224 106 S C 1.856 176.449 174.600 -0.013 0.000 1.029 106 S CA 1.583 59.779 58.200 -0.006 0.000 0.988 106 S CB -0.221 62.965 63.200 -0.024 0.000 0.838 106 S HN 0.384 nan 8.310 nan 0.000 0.462 107 N N 1.968 120.649 118.700 -0.032 0.000 2.120 107 N HA 0.030 4.770 4.740 -0.000 0.000 0.188 107 N C 1.897 177.372 175.510 -0.058 0.000 1.024 107 N CA 1.406 54.424 53.050 -0.053 0.000 0.852 107 N CB -0.945 37.505 38.487 -0.061 0.000 1.003 107 N HN 0.519 nan 8.380 nan 0.000 0.424 108 A N 0.104 122.896 122.820 -0.046 0.000 1.902 108 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 108 A C 2.446 179.983 177.584 -0.078 0.000 1.181 108 A CA 2.059 54.057 52.037 -0.065 0.000 0.623 108 A CB -1.009 17.966 19.000 -0.042 0.000 0.818 108 A HN 0.336 nan 8.150 nan 0.000 0.443 109 S N -0.316 115.385 115.700 0.001 0.000 2.368 109 S HA -0.193 4.277 4.470 -0.000 0.000 0.225 109 S C 1.663 176.310 174.600 0.079 0.000 1.030 109 S CA 1.760 60.025 58.200 0.108 0.000 0.999 109 S CB -0.533 62.774 63.200 0.179 0.000 0.844 109 S HN 0.561 nan 8.310 nan 0.000 0.459 110 D N 1.386 121.800 120.400 0.023 0.000 2.117 110 D HA 0.019 4.659 4.640 -0.000 0.000 0.197 110 D C 2.210 178.483 176.300 -0.045 0.000 0.987 110 D CA 1.305 55.307 54.000 0.003 0.000 0.829 110 D CB -0.667 40.115 40.800 -0.029 0.000 0.961 110 D HN 0.498 nan 8.370 nan 0.000 0.460 111 A N 0.391 123.156 122.820 -0.093 0.000 1.933 111 A HA -0.095 4.225 4.320 -0.000 0.000 0.218 111 A C 2.339 179.817 177.584 -0.177 0.000 1.175 111 A CA 0.834 52.796 52.037 -0.125 0.000 0.628 111 A CB -0.654 18.264 19.000 -0.136 0.000 0.814 111 A HN 0.205 nan 8.150 nan 0.000 0.444 112 L N -0.701 120.347 121.223 -0.291 0.000 2.109 112 L HA -0.138 4.202 4.340 -0.000 0.000 0.207 112 L C 2.009 178.705 176.870 -0.290 0.000 1.086 112 L CA 1.134 55.642 54.840 -0.553 0.000 0.760 112 L CB -0.526 40.713 42.059 -1.367 0.000 0.910 112 L HN 0.265 nan 8.230 nan 0.000 0.437 113 D N 0.140 120.538 120.400 -0.003 0.000 2.123 113 D HA -0.161 4.479 4.640 -0.000 0.000 0.196 113 D C 2.192 178.523 176.300 0.052 0.000 0.992 113 D CA 0.987 55.094 54.000 0.179 0.000 0.833 113 D CB -0.007 40.891 40.800 0.163 0.000 0.954 113 D HN 0.162 nan 8.370 nan 0.000 0.455 114 K N 0.508 120.901 120.400 -0.013 0.000 2.026 114 K HA -0.131 4.189 4.320 -0.000 0.000 0.208 114 K C 2.209 178.786 176.600 -0.039 0.000 1.048 114 K CA 0.389 56.659 56.287 -0.028 0.000 0.929 114 K CB -0.585 31.887 32.500 -0.047 0.000 0.713 114 K HN 0.193 nan 8.250 nan 0.000 0.439 115 I N 1.460 121.986 120.570 -0.074 0.000 2.439 115 I HA -0.162 4.008 4.170 -0.000 0.000 0.251 115 I C 2.496 178.587 176.117 -0.044 0.000 1.139 115 I CA 1.067 62.318 61.300 -0.083 0.000 1.438 115 I CB -0.196 37.728 38.000 -0.127 0.000 1.085 115 I HN 0.065 nan 8.210 nan 0.000 0.427 116 R N -0.017 120.477 120.500 -0.011 0.000 2.081 116 R HA -0.137 4.202 4.340 -0.000 0.000 0.235 116 R C 2.269 178.586 176.300 0.029 0.000 1.131 116 R CA 1.623 57.748 56.100 0.043 0.000 0.960 116 R CB -0.297 30.093 30.300 0.149 0.000 0.856 116 R HN 0.371 nan 8.270 nan 0.000 0.436 117 L N 0.425 121.662 121.223 0.023 0.000 2.056 117 L HA -0.187 4.153 4.340 -0.000 0.000 0.207 117 L C 2.349 179.218 176.870 -0.001 0.000 1.078 117 L CA 0.761 55.609 54.840 0.012 0.000 0.749 117 L CB -0.301 41.764 42.059 0.010 0.000 0.901 117 L HN 0.250 nan 8.230 nan 0.000 0.433 118 I N -0.081 120.482 120.570 -0.012 0.000 2.286 118 I HA -0.246 3.924 4.170 -0.000 0.000 0.248 118 I C 2.773 178.878 176.117 -0.019 0.000 1.115 118 I CA 1.815 63.103 61.300 -0.019 0.000 1.392 118 I CB -1.113 36.865 38.000 -0.038 0.000 1.065 118 I HN 0.374 nan 8.210 nan 0.000 0.418 119 S N 0.868 116.557 115.700 -0.018 0.000 2.474 119 S HA -0.074 4.396 4.470 -0.000 0.000 0.235 119 S C 1.988 176.585 174.600 -0.006 0.000 0.997 119 S CA 0.595 58.786 58.200 -0.015 0.000 0.949 119 S CB -0.710 62.483 63.200 -0.012 0.000 0.766 119 S HN 0.438 nan 8.310 nan 0.000 0.517 120 L N 1.667 122.889 121.223 -0.002 0.000 2.093 120 L HA -0.039 4.301 4.340 -0.000 0.000 0.208 120 L C 2.917 179.786 176.870 -0.003 0.000 1.085 120 L CA 1.604 56.444 54.840 0.000 0.000 0.755 120 L CB -0.923 41.137 42.059 0.002 0.000 0.904 120 L HN 0.604 nan 8.230 nan 0.000 0.435 121 T N -5.740 108.811 114.554 -0.004 0.000 3.022 121 T HA 0.050 4.399 4.350 -0.000 0.000 0.250 121 T C 0.428 175.124 174.700 -0.006 0.000 1.060 121 T CA -0.224 61.874 62.100 -0.005 0.000 1.013 121 T CB 0.192 69.058 68.868 -0.004 0.000 0.982 121 T HN -0.017 nan 8.240 nan 0.000 0.508 122 D N 1.161 121.555 120.400 -0.010 0.000 2.446 122 D HA 0.447 5.087 4.640 -0.000 0.000 0.251 122 D C 1.131 177.423 176.300 -0.015 0.000 1.137 122 D CA -0.045 53.948 54.000 -0.013 0.000 0.890 122 D CB 1.357 42.146 40.800 -0.017 0.000 1.071 122 D HN 0.304 nan 8.370 nan 0.000 0.528 123 E N 2.156 122.350 120.200 -0.011 0.000 2.267 123 E HA -0.219 4.131 4.350 -0.000 0.000 0.197 123 E C 1.450 178.041 176.600 -0.014 0.000 0.998 123 E CA 1.815 58.208 56.400 -0.011 0.000 0.830 123 E CB -1.130 28.566 29.700 -0.008 0.000 0.751 123 E HN 0.659 nan 8.360 nan 0.000 0.491 124 N N -0.457 118.232 118.700 -0.017 0.000 2.236 124 N HA 0.537 5.277 4.740 -0.000 0.000 0.196 124 N C 2.173 177.664 175.510 -0.032 0.000 1.114 124 N CA 1.109 54.146 53.050 -0.021 0.000 0.859 124 N CB -0.157 38.320 38.487 -0.017 0.000 0.982 124 N HN 0.695 nan 8.380 nan 0.000 0.493 125 A N 0.582 123.380 122.820 -0.037 0.000 1.927 125 A HA -0.036 4.284 4.320 -0.000 0.000 0.220 125 A C 1.860 179.405 177.584 -0.066 0.000 1.185 125 A CA 1.299 53.303 52.037 -0.056 0.000 0.639 125 A CB -0.310 18.659 19.000 -0.052 0.000 0.820 125 A HN 0.537 nan 8.150 nan 0.000 0.451 126 L N -1.058 120.135 121.223 -0.051 0.000 2.611 126 L HA 0.174 4.514 4.340 -0.000 0.000 0.229 126 L C 2.475 179.318 176.870 -0.046 0.000 1.137 126 L CA 0.283 55.091 54.840 -0.053 0.000 0.901 126 L CB -0.340 41.694 42.059 -0.041 0.000 1.098 126 L HN 0.385 nan 8.230 nan 0.000 0.456 127 A N 0.928 123.723 122.820 -0.041 0.000 2.032 127 A HA -0.154 4.165 4.320 -0.000 0.000 0.221 127 A C 2.303 179.865 177.584 -0.035 0.000 1.165 127 A CA 1.884 53.902 52.037 -0.033 0.000 0.645 127 A CB -0.737 18.246 19.000 -0.027 0.000 0.807 127 A HN 0.460 nan 8.150 nan 0.000 0.453 128 G N -1.921 106.851 108.800 -0.045 0.000 2.572 128 G HA2 0.114 4.074 3.960 -0.000 0.000 0.216 128 G HA3 0.114 4.074 3.960 -0.000 0.000 0.216 128 G C 0.432 175.304 174.900 -0.047 0.000 1.133 128 G CA 0.672 45.745 45.100 -0.044 0.000 0.791 128 G HN 0.478 nan 8.290 nan 0.000 0.538 129 N N -1.335 117.334 118.700 -0.053 0.000 3.127 129 N HA 0.222 4.962 4.740 -0.000 0.000 0.239 129 N C 0.579 176.057 175.510 -0.054 0.000 1.200 129 N CA 0.501 53.518 53.050 -0.055 0.000 0.924 129 N CB 0.677 39.124 38.487 -0.067 0.000 1.583 129 N HN 0.080 nan 8.380 nan 0.000 0.645 130 E N 1.829 122.004 120.200 -0.042 0.000 2.338 130 E HA -0.113 4.237 4.350 -0.000 0.000 0.197 130 E C 0.589 177.170 176.600 -0.031 0.000 1.007 130 E CA 1.103 57.483 56.400 -0.033 0.000 0.849 130 E CB -0.376 29.311 29.700 -0.023 0.000 0.774 130 E HN 0.766 nan 8.360 nan 0.000 0.506 131 E N -0.891 119.283 120.200 -0.044 0.000 2.283 131 E HA 0.545 4.895 4.350 -0.000 0.000 0.267 131 E C -0.436 176.131 176.600 -0.055 0.000 1.045 131 E CA -0.746 55.632 56.400 -0.037 0.000 0.884 131 E CB 1.280 30.948 29.700 -0.052 0.000 1.106 131 E HN 0.216 nan 8.360 nan 0.000 0.408 132 L N 2.576 123.781 121.223 -0.029 0.000 2.408 132 L HA 0.341 4.681 4.340 -0.000 0.000 0.257 132 L C -0.527 176.311 176.870 -0.054 0.000 1.053 132 L CA -0.387 54.396 54.840 -0.095 0.000 0.922 132 L CB 1.013 43.060 42.059 -0.020 0.000 1.261 132 L HN 0.805 nan 8.230 nan 0.000 0.458 133 T N -1.251 113.248 114.554 -0.092 0.000 2.812 133 T HA 0.738 5.088 4.350 -0.000 0.000 0.294 133 T C -0.720 173.939 174.700 -0.068 0.000 1.159 133 T CA -0.764 61.324 62.100 -0.019 0.000 1.008 133 T CB 2.474 71.380 68.868 0.064 0.000 1.289 133 T HN -0.084 nan 8.240 nan 0.000 0.514 134 V N 1.374 121.277 119.914 -0.019 0.000 2.483 134 V HA 0.586 4.705 4.120 -0.000 0.000 0.297 134 V C -0.546 175.560 176.094 0.021 0.000 1.027 134 V CA -0.772 61.517 62.300 -0.018 0.000 0.855 134 V CB 1.545 33.367 31.823 -0.002 0.000 0.995 134 V HN 0.872 nan 8.190 nan 0.000 0.424 135 K N 5.505 125.902 120.400 -0.004 0.000 2.376 135 K HA 0.719 5.038 4.320 -0.000 0.000 0.257 135 K C -1.305 175.439 176.600 0.241 0.000 0.939 135 K CA -0.515 55.776 56.287 0.005 0.000 0.809 135 K CB 2.589 34.798 32.500 -0.484 0.000 1.121 135 K HN 0.525 nan 8.250 nan 0.000 0.425 136 I N 3.744 124.575 120.570 0.435 0.000 2.433 136 I HA 0.356 4.526 4.170 -0.000 0.000 0.292 136 I C -0.654 175.774 176.117 0.517 0.000 1.001 136 I CA -0.796 60.748 61.300 0.406 0.000 1.119 136 I CB 1.751 39.925 38.000 0.292 0.000 1.289 136 I HN 0.541 nan 8.210 nan 0.000 0.438 137 K N 4.683 125.338 120.400 0.425 0.000 2.523 137 K HA 0.650 4.970 4.320 -0.000 0.000 0.257 137 K C -1.678 175.118 176.600 0.325 0.000 0.932 137 K CA -0.709 55.813 56.287 0.392 0.000 0.812 137 K CB 1.796 34.469 32.500 0.288 0.000 1.326 137 K HN 0.459 nan 8.250 nan 0.000 0.433 138 C N 1.726 121.205 119.300 0.299 0.000 2.307 138 C HA 0.369 4.829 4.460 -0.000 0.000 0.340 138 C C -0.291 174.811 174.990 0.186 0.000 1.275 138 C CA -0.498 58.653 59.018 0.222 0.000 1.811 138 C CB 0.068 27.941 27.740 0.220 0.000 2.372 138 C HN 0.819 nan 8.230 nan 0.000 0.531 139 D N 1.848 122.326 120.400 0.130 0.000 2.479 139 D HA 0.253 4.893 4.640 -0.000 0.000 0.247 139 D C 0.985 177.324 176.300 0.066 0.000 1.119 139 D CA -0.093 53.965 54.000 0.096 0.000 0.922 139 D CB 0.792 41.667 40.800 0.124 0.000 1.014 139 D HN 0.712 nan 8.370 nan 0.000 0.510 140 K N 1.903 122.346 120.400 0.072 0.000 2.026 140 K HA -0.200 4.120 4.320 -0.000 0.000 0.208 140 K C 1.989 178.615 176.600 0.044 0.000 1.048 140 K CA 2.091 58.417 56.287 0.065 0.000 0.929 140 K CB -1.271 31.275 32.500 0.077 0.000 0.713 140 K HN 0.518 nan 8.250 nan 0.000 0.439 141 E N 1.673 121.892 120.200 0.031 0.000 2.097 141 E HA -0.215 4.135 4.350 -0.000 0.000 0.196 141 E C 2.075 178.689 176.600 0.024 0.000 1.000 141 E CA 1.867 58.280 56.400 0.022 0.000 0.804 141 E CB -0.542 29.162 29.700 0.007 0.000 0.740 141 E HN 0.774 nan 8.360 nan 0.000 0.454 142 K N -0.736 119.681 120.400 0.029 0.000 2.404 142 K HA 0.105 4.425 4.320 -0.000 0.000 0.194 142 K C 0.566 177.182 176.600 0.026 0.000 1.023 142 K CA 0.374 56.679 56.287 0.031 0.000 1.094 142 K CB 0.310 32.836 32.500 0.044 0.000 0.841 142 K HN 0.361 nan 8.250 nan 0.000 0.523 143 N N 1.325 120.041 118.700 0.027 0.000 2.740 143 N HA -0.173 4.567 4.740 -0.000 0.000 0.248 143 N C -1.452 174.057 175.510 -0.002 0.000 1.062 143 N CA 0.560 53.623 53.050 0.023 0.000 0.704 143 N CB -1.354 37.147 38.487 0.024 0.000 0.968 143 N HN 0.170 nan 8.380 nan 0.000 0.547 144 L N -0.242 120.965 121.223 -0.027 0.000 2.370 144 L HA 0.695 5.035 4.340 -0.000 0.000 0.266 144 L C -0.376 176.382 176.870 -0.187 0.000 1.002 144 L CA -1.239 53.517 54.840 -0.140 0.000 0.818 144 L CB 1.683 43.611 42.059 -0.218 0.000 1.325 144 L HN 0.092 nan 8.230 nan 0.000 0.418 145 L N 2.059 123.143 121.223 -0.232 0.000 2.341 145 L HA 0.567 4.907 4.340 -0.000 0.000 0.278 145 L C -0.990 175.739 176.870 -0.236 0.000 1.005 145 L CA 0.059 54.835 54.840 -0.107 0.000 0.818 145 L CB 1.227 43.313 42.059 0.046 0.000 1.259 145 L HN 0.429 nan 8.230 nan 0.000 0.418 146 H N 4.436 123.585 119.070 0.132 0.000 2.529 146 H HA 0.597 5.153 4.556 -0.000 0.000 0.348 146 H C -1.215 174.196 175.328 0.138 0.000 1.079 146 H CA -0.636 55.483 56.048 0.119 0.000 1.198 146 H CB 2.265 32.090 29.762 0.105 0.000 1.521 146 H HN 0.386 nan 8.280 nan 0.000 0.514 147 V N 3.771 123.822 119.914 0.229 0.000 2.380 147 V HA 0.208 4.327 4.120 -0.000 0.000 0.286 147 V C 0.013 176.177 176.094 0.117 0.000 1.015 147 V CA -0.500 61.898 62.300 0.163 0.000 0.834 147 V CB 1.588 33.483 31.823 0.120 0.000 1.009 147 V HN 0.773 nan 8.190 nan 0.000 0.428 148 T N 4.076 118.687 114.554 0.095 0.000 2.807 148 T HA 0.607 4.957 4.350 -0.000 0.000 0.279 148 T C -0.647 174.041 174.700 -0.020 0.000 0.993 148 T CA -0.554 61.565 62.100 0.031 0.000 0.970 148 T CB 1.486 70.364 68.868 0.018 0.000 0.950 148 T HN 0.914 nan 8.240 nan 0.000 0.441 149 D N 0.026 120.396 120.400 -0.051 0.000 2.419 149 D HA 0.462 5.102 4.640 -0.000 0.000 0.234 149 D C 0.323 176.554 176.300 -0.115 0.000 1.014 149 D CA -0.837 53.106 54.000 -0.096 0.000 0.919 149 D CB 1.053 41.784 40.800 -0.116 0.000 1.366 149 D HN 0.393 nan 8.370 nan 0.000 0.490 150 T N -1.459 113.005 114.554 -0.150 0.000 3.242 150 T HA 0.515 4.865 4.350 -0.000 0.000 0.253 150 T C 0.895 175.489 174.700 -0.176 0.000 0.946 150 T CA -0.576 61.438 62.100 -0.143 0.000 0.944 150 T CB -0.332 68.457 68.868 -0.131 0.000 1.122 150 T HN 0.520 nan 8.240 nan 0.000 0.546 151 G N 0.536 109.226 108.800 -0.183 0.000 2.486 151 G HA2 0.301 4.261 3.960 -0.000 0.000 0.272 151 G HA3 0.301 4.261 3.960 -0.000 0.000 0.272 151 G C 1.126 175.930 174.900 -0.161 0.000 1.426 151 G CA -0.105 44.877 45.100 -0.197 0.000 1.058 151 G HN 0.256 nan 8.290 nan 0.000 0.531 152 V N 0.091 119.917 119.914 -0.146 0.000 2.626 152 V HA 0.284 4.404 4.120 -0.000 0.000 0.252 152 V C 1.600 177.616 176.094 -0.130 0.000 1.067 152 V CA 2.522 64.731 62.300 -0.153 0.000 1.081 152 V CB -1.232 30.532 31.823 -0.097 0.000 0.686 152 V HN 2.064 nan 8.190 nan 0.000 0.468 153 G N -0.164 108.595 108.800 -0.069 0.000 2.782 153 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.228 153 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.228 153 G C -0.605 174.343 174.900 0.079 0.000 1.372 153 G CA 0.144 45.235 45.100 -0.015 0.000 0.862 153 G HN 0.574 nan 8.290 nan 0.000 0.547 154 M N 0.788 120.418 119.600 0.050 0.000 2.386 154 M HA 0.473 4.953 4.480 -0.000 0.000 0.293 154 M C 0.721 176.989 176.300 -0.052 0.000 1.120 154 M CA -0.345 54.937 55.300 -0.029 0.000 0.909 154 M CB 2.619 35.136 32.600 -0.138 0.000 1.661 154 M HN 1.108 nan 8.290 nan 0.000 0.452 155 T N -1.727 112.710 114.554 -0.195 0.000 2.754 155 T HA 0.296 4.646 4.350 -0.000 0.000 0.286 155 T C 1.023 175.584 174.700 -0.232 0.000 0.997 155 T CA -0.444 61.535 62.100 -0.201 0.000 0.982 155 T CB 1.157 69.851 68.868 -0.289 0.000 1.027 155 T HN 0.854 nan 8.240 nan 0.000 0.529 156 R N 0.470 120.756 120.500 -0.357 0.000 2.083 156 R HA -0.120 4.220 4.340 -0.000 0.000 0.237 156 R C 2.760 178.911 176.300 -0.250 0.000 1.137 156 R CA 2.133 57.950 56.100 -0.471 0.000 0.951 156 R CB -1.210 28.649 30.300 -0.735 0.000 0.851 156 R HN 0.907 nan 8.270 nan 0.000 0.434 157 E N 1.198 121.278 120.200 -0.200 0.000 2.153 157 E HA -0.212 4.138 4.350 -0.000 0.000 0.194 157 E C 1.710 178.212 176.600 -0.163 0.000 0.988 157 E CA 1.633 57.946 56.400 -0.146 0.000 0.811 157 E CB -0.501 29.132 29.700 -0.112 0.000 0.746 157 E HN 0.745 nan 8.360 nan 0.000 0.466 158 E N -0.322 119.762 120.200 -0.193 0.000 2.152 158 E HA 0.033 4.383 4.350 -0.000 0.000 0.192 158 E C 2.286 178.742 176.600 -0.241 0.000 0.983 158 E CA 0.676 56.955 56.400 -0.202 0.000 0.818 158 E CB -0.092 29.480 29.700 -0.213 0.000 0.758 158 E HN 0.488 nan 8.360 nan 0.000 0.467 159 L N 0.467 121.543 121.223 -0.244 0.000 2.017 159 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 159 L C 2.434 179.100 176.870 -0.341 0.000 1.073 159 L CA 0.832 55.483 54.840 -0.314 0.000 0.745 159 L CB -0.332 41.626 42.059 -0.169 0.000 0.894 159 L HN 0.059 nan 8.230 nan 0.000 0.432 160 V N -0.022 119.757 119.914 -0.225 0.000 2.343 160 V HA -0.305 3.815 4.120 -0.000 0.000 0.247 160 V C 2.513 178.505 176.094 -0.170 0.000 1.051 160 V CA 1.945 64.115 62.300 -0.217 0.000 1.036 160 V CB -0.506 31.123 31.823 -0.323 0.000 0.654 160 V HN 0.441 nan 8.190 nan 0.000 0.451 161 K N 0.184 120.490 120.400 -0.157 0.000 2.007 161 K HA -0.152 4.168 4.320 -0.000 0.000 0.206 161 K C 2.027 178.548 176.600 -0.132 0.000 1.047 161 K CA 1.609 57.832 56.287 -0.107 0.000 0.937 161 K CB -0.143 32.297 32.500 -0.100 0.000 0.718 161 K HN 0.417 nan 8.250 nan 0.000 0.438 162 N N 0.841 119.411 118.700 -0.217 0.000 2.188 162 N HA -0.108 4.631 4.740 -0.000 0.000 0.184 162 N C 1.720 177.053 175.510 -0.294 0.000 1.018 162 N CA 1.091 53.989 53.050 -0.253 0.000 0.858 162 N CB -0.035 38.259 38.487 -0.323 0.000 0.989 162 N HN 0.255 nan 8.380 nan 0.000 0.426 163 L N -1.152 119.807 121.223 -0.440 0.000 2.463 163 L HA 0.266 4.606 4.340 -0.000 0.000 0.219 163 L C 1.965 178.838 176.870 0.004 0.000 1.088 163 L CA 0.450 55.004 54.840 -0.477 0.000 0.849 163 L CB -0.012 41.258 42.059 -1.315 0.000 1.012 163 L HN 0.124 nan 8.230 nan 0.000 0.468 164 G N -0.460 108.277 108.800 -0.104 0.000 2.921 164 G HA2 0.066 4.026 3.960 -0.000 0.000 0.213 164 G HA3 0.066 4.026 3.960 -0.000 0.000 0.213 164 G C 0.629 175.728 174.900 0.332 0.000 1.143 164 G CA 0.751 45.930 45.100 0.132 0.000 0.764 164 G HN 0.328 nan 8.290 nan 0.000 0.542 165 T N -4.032 110.642 114.554 0.200 0.000 2.887 165 T HA 0.753 5.103 4.350 -0.000 0.000 0.292 165 T C -0.393 174.391 174.700 0.140 0.000 1.087 165 T CA -0.034 62.172 62.100 0.177 0.000 1.009 165 T CB 1.677 70.615 68.868 0.117 0.000 1.203 165 T HN 0.813 nan 8.240 nan 0.000 0.518 171 T N 0.463 115.159 114.554 0.236 0.000 2.857 171 T HA 0.027 4.377 4.350 -0.000 0.000 0.266 171 T C 3.013 177.767 174.700 0.089 0.000 1.048 171 T CA 2.181 64.422 62.100 0.236 0.000 1.139 171 T CB -0.065 69.005 68.868 0.336 0.000 0.874 171 T HN 0.672 nan 8.240 nan 0.000 0.455 172 S N 1.321 117.067 115.700 0.076 0.000 2.370 172 S HA -0.129 4.341 4.470 -0.000 0.000 0.226 172 S C 2.268 176.862 174.600 -0.010 0.000 1.033 172 S CA 2.159 60.379 58.200 0.033 0.000 1.011 172 S CB -0.952 62.267 63.200 0.033 0.000 0.852 172 S HN 0.669 nan 8.310 nan 0.000 0.457 173 E N 0.504 120.700 120.200 -0.007 0.000 2.051 173 E HA -0.058 4.292 4.350 -0.000 0.000 0.192 173 E C 1.819 178.371 176.600 -0.079 0.000 0.991 173 E CA 1.472 57.853 56.400 -0.031 0.000 0.799 173 E CB -1.166 28.532 29.700 -0.004 0.000 0.748 173 E HN 0.783 nan 8.360 nan 0.000 0.449 174 F N 1.127 120.894 119.950 -0.305 0.000 2.095 174 F HA -0.103 4.424 4.527 -0.000 0.000 0.298 174 F C 2.234 177.871 175.800 -0.272 0.000 1.104 174 F CA 1.954 59.688 58.000 -0.443 0.000 1.232 174 F CB -0.311 38.036 39.000 -1.089 0.000 0.987 174 F HN 0.158 nan 8.300 nan 0.000 0.475 175 L N 0.407 121.433 121.223 -0.329 0.000 2.046 175 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 175 L C 2.769 179.480 176.870 -0.266 0.000 1.077 175 L CA 1.571 56.215 54.840 -0.326 0.000 0.747 175 L CB -1.939 40.063 42.059 -0.096 0.000 0.896 175 L HN 0.411 nan 8.230 nan 0.000 0.432 176 N N 0.726 119.322 118.700 -0.173 0.000 2.104 176 N HA -0.247 4.493 4.740 -0.000 0.000 0.190 176 N C 2.177 177.594 175.510 -0.155 0.000 1.024 176 N CA 2.332 55.306 53.050 -0.126 0.000 0.853 176 N CB -0.783 37.658 38.487 -0.078 0.000 1.008 176 N HN 0.442 nan 8.380 nan 0.000 0.424 177 K N 0.225 120.506 120.400 -0.198 0.000 2.057 177 K HA 0.164 4.484 4.320 -0.000 0.000 0.206 177 K C 2.222 178.676 176.600 -0.243 0.000 1.050 177 K CA 1.629 57.803 56.287 -0.187 0.000 0.935 177 K CB -0.622 31.779 32.500 -0.165 0.000 0.715 177 K HN 0.487 nan 8.250 nan 0.000 0.439 178 M N 0.740 120.090 119.600 -0.415 0.000 2.067 178 M HA -0.113 4.367 4.480 -0.000 0.000 0.260 178 M C 2.881 179.049 176.300 -0.220 0.000 1.069 178 M CA 2.612 57.672 55.300 -0.399 0.000 1.117 178 M CB -1.357 30.865 32.600 -0.630 0.000 1.334 178 M HN 0.607 nan 8.290 nan 0.000 0.407 179 T N -0.355 114.082 114.554 -0.194 0.000 2.833 179 T HA 0.015 4.365 4.350 -0.000 0.000 0.269 179 T C 1.113 175.760 174.700 -0.088 0.000 1.054 179 T CA 1.951 63.981 62.100 -0.117 0.000 1.135 179 T CB -0.603 68.205 68.868 -0.100 0.000 0.869 179 T HN 0.504 nan 8.240 nan 0.000 0.466 189 S N 1.958 117.684 115.700 0.043 0.000 2.368 189 S HA -0.167 4.303 4.470 -0.000 0.000 0.226 189 S C 2.357 176.994 174.600 0.062 0.000 1.044 189 S CA 3.199 61.427 58.200 0.046 0.000 1.062 189 S CB -0.973 62.241 63.200 0.024 0.000 0.931 189 S HN 0.980 nan 8.310 nan 0.000 0.440 190 E N 0.915 121.149 120.200 0.058 0.000 2.110 190 E HA -0.008 4.342 4.350 -0.000 0.000 0.193 190 E C 2.118 178.780 176.600 0.103 0.000 0.988 190 E CA 1.384 57.822 56.400 0.064 0.000 0.804 190 E CB -1.020 28.710 29.700 0.050 0.000 0.745 190 E HN 0.705 nan 8.360 nan 0.000 0.458 191 L N -0.170 121.136 121.223 0.138 0.000 2.083 191 L HA -0.135 4.205 4.340 -0.000 0.000 0.209 191 L C 2.680 179.759 176.870 0.348 0.000 1.083 191 L CA 0.800 55.786 54.840 0.243 0.000 0.752 191 L CB -0.383 41.821 42.059 0.242 0.000 0.899 191 L HN 0.296 nan 8.230 nan 0.000 0.433 192 I N 0.244 120.993 120.570 0.299 0.000 2.127 192 I HA -0.204 3.966 4.170 -0.000 0.000 0.241 192 I C 2.669 178.878 176.117 0.153 0.000 1.075 192 I CA 1.882 63.352 61.300 0.284 0.000 1.334 192 I CB -1.903 36.227 38.000 0.216 0.000 1.040 192 I HN 0.235 nan 8.210 nan 0.000 0.405 193 G N 0.066 108.927 108.800 0.102 0.000 2.422 193 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.218 193 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.218 193 G C 1.558 176.486 174.900 0.047 0.000 1.146 193 G CA 0.300 45.430 45.100 0.050 0.000 0.769 193 G HN 0.470 nan 8.290 nan 0.000 0.547 194 Q N -1.027 118.823 119.800 0.083 0.000 2.119 194 Q HA -0.015 4.325 4.340 -0.000 0.000 0.201 194 Q C 2.086 178.140 176.000 0.090 0.000 0.972 194 Q CA 0.858 56.711 55.803 0.083 0.000 0.847 194 Q CB -0.159 28.646 28.738 0.112 0.000 0.903 194 Q HN 0.493 nan 8.270 nan 0.000 0.433 195 F N 0.181 120.036 119.950 -0.158 0.000 2.780 195 F HA 0.195 4.722 4.527 -0.000 0.000 0.299 195 F C 1.174 176.829 175.800 -0.242 0.000 1.146 195 F CA 0.842 58.645 58.000 -0.329 0.000 1.428 195 F CB 0.173 38.620 39.000 -0.923 0.000 1.115 195 F HN 0.167 nan 8.300 nan 0.000 0.583 196 G N 0.803 109.533 108.800 -0.117 0.000 2.221 196 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.265 196 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.265 196 G C 0.535 175.368 174.900 -0.112 0.000 1.041 196 G CA 0.502 45.520 45.100 -0.138 0.000 0.807 196 G HN 0.979 nan 8.290 nan 0.000 0.502 197 V N -2.598 117.315 119.914 -0.001 0.000 3.043 197 V HA 0.673 4.793 4.120 -0.000 0.000 0.357 197 V C 1.867 178.103 176.094 0.236 0.000 1.372 197 V CA 1.052 63.454 62.300 0.170 0.000 1.214 197 V CB 0.177 32.188 31.823 0.314 0.000 1.224 197 V HN 0.760 nan 8.190 nan 0.000 0.507 198 G N 0.424 109.295 108.800 0.117 0.000 2.470 198 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.220 198 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.220 198 G C 1.098 176.033 174.900 0.057 0.000 1.121 198 G CA 1.014 46.172 45.100 0.096 0.000 0.766 198 G HN 0.612 nan 8.290 nan 0.000 0.553 199 F N 1.351 121.203 119.950 -0.163 0.000 2.087 199 F HA -0.209 4.318 4.527 -0.000 0.000 0.299 199 F C 2.280 177.908 175.800 -0.287 0.000 1.100 199 F CA 1.302 59.113 58.000 -0.314 0.000 1.226 199 F CB -0.397 38.263 39.000 -0.567 0.000 0.983 199 F HN 0.233 nan 8.300 nan 0.000 0.479 200 Y N 0.751 120.992 120.300 -0.098 0.000 2.465 200 Y HA -0.179 4.371 4.550 -0.000 0.000 0.289 200 Y C 2.856 178.713 175.900 -0.072 0.000 1.150 200 Y CA 1.143 59.188 58.100 -0.091 0.000 1.293 200 Y CB -1.482 37.073 38.460 0.159 0.000 0.977 200 Y HN 0.261 nan 8.280 nan 0.000 0.556 201 S N -0.538 115.188 115.700 0.042 0.000 2.507 201 S HA -0.084 4.386 4.470 -0.000 0.000 0.235 201 S C 2.138 176.697 174.600 -0.068 0.000 0.988 201 S CA 0.484 58.717 58.200 0.055 0.000 0.944 201 S CB -0.527 62.729 63.200 0.092 0.000 0.762 201 S HN 0.373 nan 8.310 nan 0.000 0.526 202 A N 0.986 123.630 122.820 -0.293 0.000 2.019 202 A HA 0.153 4.473 4.320 -0.000 0.000 0.219 202 A C 1.582 178.866 177.584 -0.500 0.000 1.164 202 A CA 0.864 52.612 52.037 -0.482 0.000 0.644 202 A CB -0.958 17.631 19.000 -0.685 0.000 0.805 202 A HN 0.549 nan 8.150 nan 0.000 0.449 203 F N -0.079 119.756 119.950 -0.191 0.000 2.641 203 F HA 0.030 4.557 4.527 -0.000 0.000 0.298 203 F C 1.788 177.526 175.800 -0.102 0.000 1.146 203 F CA 0.358 58.288 58.000 -0.116 0.000 1.464 203 F CB -0.420 38.551 39.000 -0.047 0.000 1.101 203 F HN 0.132 nan 8.300 nan 0.000 0.585 204 L N -0.531 120.697 121.223 0.009 0.000 2.141 204 L HA -0.127 4.213 4.340 -0.000 0.000 0.209 204 L C 2.062 178.893 176.870 -0.066 0.000 1.094 204 L CA 1.134 55.978 54.840 0.008 0.000 0.763 204 L CB -0.372 41.700 42.059 0.021 0.000 0.908 204 L HN 0.168 nan 8.230 nan 0.000 0.437 205 V N -5.085 114.678 119.914 -0.251 0.000 3.556 205 V HA 0.518 4.638 4.120 -0.000 0.000 0.287 205 V C 0.529 176.490 176.094 -0.223 0.000 1.422 205 V CA -0.022 62.108 62.300 -0.284 0.000 1.038 205 V CB 0.097 31.522 31.823 -0.663 0.000 0.850 205 V HN 0.108 nan 8.190 nan 0.000 0.437 206 A N -0.102 122.603 122.820 -0.191 0.000 2.365 206 A HA 0.692 5.012 4.320 -0.000 0.000 0.318 206 A C 0.193 177.814 177.584 0.062 0.000 1.091 206 A CA -0.206 51.766 52.037 -0.108 0.000 0.763 206 A CB 1.394 20.264 19.000 -0.216 0.000 1.248 206 A HN 0.138 nan 8.150 nan 0.000 0.442 207 D N 0.230 120.674 120.400 0.073 0.000 2.323 207 D HA 0.079 4.719 4.640 -0.000 0.000 0.209 207 D C 0.167 176.582 176.300 0.192 0.000 0.973 207 D CA 1.288 55.365 54.000 0.127 0.000 0.874 207 D CB 0.435 41.279 40.800 0.074 0.000 0.930 207 D HN 0.537 nan 8.370 nan 0.000 0.521 208 K N 0.103 120.596 120.400 0.155 0.000 2.543 208 K HA 0.385 4.705 4.320 -0.000 0.000 0.255 208 K C -1.794 174.866 176.600 0.099 0.000 0.934 208 K CA -0.507 55.894 56.287 0.189 0.000 0.810 208 K CB 2.588 35.164 32.500 0.126 0.000 1.315 208 K HN -0.338 nan 8.250 nan 0.000 0.433 209 V N 4.971 124.977 119.914 0.153 0.000 2.487 209 V HA 0.540 4.660 4.120 -0.000 0.000 0.298 209 V C -0.744 175.554 176.094 0.339 0.000 1.028 209 V CA -0.797 61.568 62.300 0.109 0.000 0.860 209 V CB 1.457 33.209 31.823 -0.118 0.000 0.991 209 V HN 0.612 nan 8.190 nan 0.000 0.427 210 I N 4.660 125.404 120.570 0.290 0.000 2.509 210 I HA 0.570 4.740 4.170 -0.000 0.000 0.293 210 I C -0.481 175.843 176.117 0.346 0.000 1.020 210 I CA -0.521 60.981 61.300 0.336 0.000 1.088 210 I CB 2.222 40.349 38.000 0.212 0.000 1.267 210 I HN 0.298 nan 8.210 nan 0.000 0.430 211 V N 4.705 124.862 119.914 0.405 0.000 2.407 211 V HA 0.450 4.570 4.120 -0.000 0.000 0.291 211 V C -0.244 175.954 176.094 0.173 0.000 1.018 211 V CA -0.498 61.927 62.300 0.208 0.000 0.842 211 V CB 1.664 33.486 31.823 -0.002 0.000 0.996 211 V HN 0.744 nan 8.190 nan 0.000 0.426 212 T N 3.641 118.265 114.554 0.117 0.000 2.795 212 T HA 0.605 4.955 4.350 -0.000 0.000 0.282 212 T C -0.190 174.541 174.700 0.051 0.000 0.980 212 T CA -0.264 61.894 62.100 0.096 0.000 1.012 212 T CB 1.437 70.353 68.868 0.079 0.000 0.936 212 T HN 0.635 nan 8.240 nan 0.000 0.457 213 S N 1.840 117.575 115.700 0.059 0.000 2.541 213 S HA 0.700 5.170 4.470 -0.000 0.000 0.271 213 S C -1.651 172.986 174.600 0.061 0.000 1.133 213 S CA -0.845 57.373 58.200 0.030 0.000 0.876 213 S CB 1.393 64.587 63.200 -0.010 0.000 1.105 213 S HN 0.583 nan 8.310 nan 0.000 0.470 214 K N 2.643 123.068 120.400 0.042 0.000 2.578 214 K HA 0.431 4.751 4.320 -0.000 0.000 0.250 214 K C -1.549 175.087 176.600 0.059 0.000 0.955 214 K CA -0.546 55.776 56.287 0.059 0.000 0.825 214 K CB 0.807 33.319 32.500 0.021 0.000 1.151 214 K HN 0.756 nan 8.250 nan 0.000 0.432 215 H N 3.380 122.444 119.070 -0.010 0.000 2.573 215 H HA 0.364 4.920 4.556 -0.000 0.000 0.351 215 H C 0.037 175.354 175.328 -0.017 0.000 1.163 215 H CA -0.392 55.639 56.048 -0.029 0.000 1.205 215 H CB 1.667 31.405 29.762 -0.040 0.000 1.605 215 H HN 0.662 nan 8.280 nan 0.000 0.525 216 N N 2.067 120.616 118.700 -0.251 0.000 2.272 216 N HA -0.155 4.585 4.740 -0.000 0.000 0.185 216 N C 0.509 176.099 175.510 0.134 0.000 1.014 216 N CA 0.825 53.836 53.050 -0.065 0.000 0.870 216 N CB 0.088 38.476 38.487 -0.165 0.000 0.975 216 N HN 0.535 nan 8.380 nan 0.000 0.433 217 N N 0.494 119.452 118.700 0.430 0.000 2.322 217 N HA 0.021 4.761 4.740 -0.000 0.000 0.194 217 N C -0.479 175.101 175.510 0.118 0.000 1.126 217 N CA 0.318 53.498 53.050 0.216 0.000 0.845 217 N CB 0.507 39.081 38.487 0.145 0.000 0.976 217 N HN 0.240 nan 8.380 nan 0.000 0.475 218 D N -1.303 119.182 120.400 0.142 0.000 2.677 218 D HA 0.213 4.853 4.640 -0.000 0.000 0.298 218 D C -0.572 175.808 176.300 0.133 0.000 1.250 218 D CA -0.313 53.754 54.000 0.111 0.000 0.888 218 D CB 1.245 42.089 40.800 0.073 0.000 1.397 218 D HN 0.029 nan 8.370 nan 0.000 0.461 219 T N -1.663 112.993 114.554 0.171 0.000 2.881 219 T HA 0.419 4.769 4.350 -0.000 0.000 0.278 219 T C 0.372 175.167 174.700 0.159 0.000 0.982 219 T CA -0.686 61.480 62.100 0.111 0.000 0.989 219 T CB 0.892 69.784 68.868 0.041 0.000 1.058 219 T HN 0.335 nan 8.240 nan 0.000 0.529 220 Q N 0.616 120.439 119.800 0.037 0.000 2.337 220 Q HA 0.205 4.545 4.340 -0.000 0.000 0.270 220 Q C -1.055 174.906 176.000 -0.065 0.000 1.002 220 Q CA 0.238 56.065 55.803 0.040 0.000 0.888 220 Q CB 0.180 28.917 28.738 -0.002 0.000 1.222 220 Q HN 0.785 nan 8.270 nan 0.000 0.400 221 H N 1.825 120.920 119.070 0.042 0.000 2.894 221 H HA 0.591 5.147 4.556 -0.000 0.000 0.368 221 H C -1.014 174.365 175.328 0.085 0.000 1.181 221 H CA -0.601 55.485 56.048 0.063 0.000 1.146 221 H CB 1.431 31.234 29.762 0.068 0.000 1.839 221 H HN 0.530 nan 8.280 nan 0.000 0.557 222 I N 0.880 121.598 120.570 0.246 0.000 2.466 222 I HA 0.181 4.351 4.170 -0.000 0.000 0.289 222 I C -1.281 175.018 176.117 0.303 0.000 1.026 222 I CA -0.585 60.851 61.300 0.226 0.000 1.078 222 I CB 1.871 39.964 38.000 0.156 0.000 1.249 222 I HN 0.431 nan 8.210 nan 0.000 0.429 223 W N 7.064 128.424 121.300 0.099 0.000 2.573 223 W HA 0.594 5.254 4.660 -0.000 0.000 0.326 223 W C -0.785 175.823 176.519 0.148 0.000 1.049 223 W CA -0.125 57.286 57.345 0.110 0.000 1.220 223 W CB 1.380 30.837 29.460 -0.005 0.000 1.373 223 W HN 0.529 nan 8.180 nan 0.000 0.507 224 E N 3.580 123.663 120.200 -0.194 0.000 2.356 224 E HA 0.708 5.058 4.350 -0.000 0.000 0.275 224 E C -1.495 174.815 176.600 -0.483 0.000 0.904 224 E CA -0.989 55.313 56.400 -0.165 0.000 0.757 224 E CB 2.040 31.747 29.700 0.010 0.000 1.232 224 E HN 0.230 nan 8.360 nan 0.000 0.442 225 S N 0.838 116.412 115.700 -0.211 0.000 2.537 225 S HA 0.380 4.850 4.470 -0.000 0.000 0.271 225 S C -1.293 173.493 174.600 0.311 0.000 1.148 225 S CA -0.281 57.927 58.200 0.012 0.000 0.868 225 S CB 1.003 64.233 63.200 0.049 0.000 1.115 225 S HN 0.676 nan 8.310 nan 0.000 0.461 226 D N 1.563 122.103 120.400 0.232 0.000 2.395 226 D HA 0.176 4.816 4.640 -0.000 0.000 0.213 226 D C 0.966 177.253 176.300 -0.022 0.000 1.110 226 D CA 0.835 54.951 54.000 0.194 0.000 0.835 226 D CB 0.027 40.889 40.800 0.102 0.000 0.965 226 D HN 1.176 nan 8.370 nan 0.000 0.505 227 S N -0.633 115.029 115.700 -0.063 0.000 2.205 227 S HA -0.238 4.232 4.470 -0.000 0.000 0.252 227 S C 0.738 175.296 174.600 -0.071 0.000 1.223 227 S CA 0.638 58.591 58.200 -0.412 0.000 1.349 227 S CB -2.392 60.196 63.200 -1.019 0.000 1.671 227 S HN 0.315 nan 8.310 nan 0.000 0.604 228 N N 3.022 121.767 118.700 0.074 0.000 2.336 228 N HA 0.263 5.003 4.740 -0.000 0.000 0.189 228 N C 0.385 176.027 175.510 0.219 0.000 1.113 228 N CA 1.122 54.237 53.050 0.108 0.000 0.858 228 N CB 0.250 38.761 38.487 0.041 0.000 0.970 228 N HN 1.041 nan 8.380 nan 0.000 0.471 229 E N -0.747 119.664 120.200 0.351 0.000 2.373 229 E HA 0.227 4.577 4.350 -0.000 0.000 0.272 229 E C -1.585 175.104 176.600 0.149 0.000 1.231 229 E CA -0.953 55.561 56.400 0.189 0.000 0.906 229 E CB 0.519 30.226 29.700 0.013 0.000 1.397 229 E HN -0.086 nan 8.360 nan 0.000 0.410 230 F N -0.384 119.421 119.950 -0.241 0.000 2.686 230 F HA 0.853 5.380 4.527 -0.000 0.000 0.311 230 F C -1.249 174.407 175.800 -0.240 0.000 1.128 230 F CA -0.141 57.594 58.000 -0.442 0.000 0.946 230 F CB 1.868 40.324 39.000 -0.907 0.000 1.336 230 F HN 0.795 nan 8.300 nan 0.000 0.457 231 S N 0.950 116.621 115.700 -0.048 0.000 2.595 231 S HA 0.911 5.381 4.470 -0.000 0.000 0.281 231 S C -1.947 172.766 174.600 0.190 0.000 1.117 231 S CA -0.711 57.543 58.200 0.090 0.000 0.873 231 S CB 1.798 65.006 63.200 0.014 0.000 1.108 231 S HN 0.989 nan 8.310 nan 0.000 0.477 232 V N 2.677 122.786 119.914 0.324 0.000 2.623 232 V HA 0.636 4.756 4.120 -0.000 0.000 0.304 232 V C -0.458 175.810 176.094 0.290 0.000 1.054 232 V CA -0.619 61.877 62.300 0.327 0.000 0.882 232 V CB 1.142 33.174 31.823 0.348 0.000 1.002 232 V HN 1.030 nan 8.190 nan 0.000 0.424 233 I N 1.437 122.160 120.570 0.254 0.000 2.828 233 I HA 0.991 5.161 4.170 -0.000 0.000 0.302 233 I C 0.184 176.395 176.117 0.158 0.000 1.101 233 I CA -1.091 60.326 61.300 0.195 0.000 1.031 233 I CB 2.233 40.296 38.000 0.105 0.000 1.231 233 I HN 0.611 nan 8.210 nan 0.000 0.427 234 A N 2.597 125.426 122.820 0.015 0.000 2.477 234 A HA 0.122 4.442 4.320 -0.000 0.000 0.246 234 A C -0.098 177.382 177.584 -0.173 0.000 1.078 234 A CA 0.009 51.839 52.037 -0.344 0.000 0.770 234 A CB 0.030 18.879 19.000 -0.251 0.000 1.011 234 A HN 0.807 nan 8.150 nan 0.000 0.494 235 D N 3.254 123.534 120.400 -0.200 0.000 2.358 235 D HA 0.155 4.795 4.640 -0.000 0.000 0.258 235 D C -1.209 175.051 176.300 -0.067 0.000 1.223 235 D CA -1.513 52.442 54.000 -0.076 0.000 0.886 235 D CB 1.058 41.828 40.800 -0.050 0.000 1.120 235 D HN 0.298 nan 8.370 nan 0.000 0.482 236 P HA -0.048 nan 4.420 nan 0.000 0.234 236 P C 0.752 178.037 177.300 -0.025 0.000 1.167 236 P CA 0.425 63.507 63.100 -0.029 0.000 0.763 236 P CB 0.377 32.068 31.700 -0.014 0.000 0.835 237 R N -0.492 119.994 120.500 -0.023 0.000 2.297 237 R HA 0.267 4.606 4.340 -0.000 0.000 0.197 237 R C 1.365 177.650 176.300 -0.026 0.000 0.943 237 R CA 0.516 56.603 56.100 -0.021 0.000 1.038 237 R CB -0.274 30.016 30.300 -0.017 0.000 0.957 237 R HN 0.205 nan 8.270 nan 0.000 0.484 238 G N 1.766 110.546 108.800 -0.034 0.000 2.642 238 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.231 238 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.231 238 G C -0.701 174.181 174.900 -0.029 0.000 1.338 238 G CA -0.222 44.858 45.100 -0.034 0.000 0.883 238 G HN 0.395 nan 8.290 nan 0.000 0.570 239 N N 0.939 119.626 118.700 -0.023 0.000 2.508 239 N HA 0.375 5.115 4.740 -0.000 0.000 0.253 239 N C 1.557 177.055 175.510 -0.020 0.000 1.145 239 N CA 1.013 54.053 53.050 -0.017 0.000 0.973 239 N CB 0.416 38.896 38.487 -0.011 0.000 1.305 239 N HN 0.993 nan 8.380 nan 0.000 0.506 240 T N 0.042 114.583 114.554 -0.022 0.000 3.015 240 T HA 0.107 4.456 4.350 -0.000 0.000 0.250 240 T C 1.614 176.295 174.700 -0.032 0.000 1.057 240 T CA 0.136 62.219 62.100 -0.028 0.000 1.066 240 T CB -0.132 68.717 68.868 -0.031 0.000 0.959 240 T HN 0.330 nan 8.240 nan 0.000 0.488 241 L N 0.629 121.835 121.223 -0.028 0.000 2.270 241 L HA 0.320 4.660 4.340 -0.000 0.000 0.210 241 L C 2.526 179.372 176.870 -0.040 0.000 1.104 241 L CA 0.867 55.686 54.840 -0.035 0.000 0.804 241 L CB -0.737 41.306 42.059 -0.027 0.000 0.937 241 L HN 0.623 nan 8.230 nan 0.000 0.450 242 G N 0.476 109.255 108.800 -0.034 0.000 3.329 242 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.220 242 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.220 242 G C 0.544 175.417 174.900 -0.045 0.000 1.358 242 G CA 0.390 45.467 45.100 -0.038 0.000 0.856 242 G HN 0.361 nan 8.290 nan 0.000 0.551 243 R N -0.209 120.258 120.500 -0.056 0.000 2.736 243 R HA 0.544 4.884 4.340 -0.000 0.000 0.250 243 R C -0.003 176.251 176.300 -0.078 0.000 1.098 243 R CA 0.683 56.739 56.100 -0.072 0.000 0.978 243 R CB 0.640 30.880 30.300 -0.100 0.000 1.263 243 R HN 2.293 nan 8.270 nan 0.000 0.460 244 G N 0.915 109.671 108.800 -0.074 0.000 2.298 244 G HA2 0.053 4.013 3.960 -0.000 0.000 0.309 244 G HA3 0.053 4.013 3.960 -0.000 0.000 0.309 244 G C -1.507 173.360 174.900 -0.055 0.000 1.279 244 G CA -0.350 44.702 45.100 -0.079 0.000 1.042 244 G HN 0.610 nan 8.290 nan 0.000 0.480 245 T N 0.152 114.671 114.554 -0.059 0.000 2.956 245 T HA 0.709 5.059 4.350 -0.000 0.000 0.312 245 T C -0.826 173.862 174.700 -0.019 0.000 1.151 245 T CA -0.179 61.894 62.100 -0.044 0.000 1.024 245 T CB 2.029 70.850 68.868 -0.079 0.000 1.140 245 T HN 0.770 nan 8.240 nan 0.000 0.473 246 T N 3.309 117.872 114.554 0.014 0.000 2.812 246 T HA 0.540 4.890 4.350 -0.000 0.000 0.282 246 T C -0.458 174.299 174.700 0.095 0.000 0.990 246 T CA -0.637 61.498 62.100 0.059 0.000 0.960 246 T CB 0.536 69.445 68.868 0.069 0.000 0.948 246 T HN 0.345 nan 8.240 nan 0.000 0.438 247 I N 3.764 124.404 120.570 0.117 0.000 2.312 247 I HA 0.324 4.494 4.170 -0.000 0.000 0.290 247 I C 0.424 176.637 176.117 0.160 0.000 1.008 247 I CA -0.439 60.945 61.300 0.140 0.000 1.226 247 I CB 1.021 39.101 38.000 0.133 0.000 1.371 247 I HN 0.545 nan 8.210 nan 0.000 0.468 248 T N 7.652 122.301 114.554 0.159 0.000 2.779 248 T HA 0.610 4.960 4.350 -0.000 0.000 0.280 248 T C 0.039 174.742 174.700 0.006 0.000 0.987 248 T CA -0.464 61.690 62.100 0.091 0.000 0.966 248 T CB 1.387 70.362 68.868 0.178 0.000 0.933 248 T HN 0.256 nan 8.240 nan 0.000 0.442 249 L N 3.208 124.381 121.223 -0.082 0.000 2.313 249 L HA 0.554 4.894 4.340 -0.000 0.000 0.283 249 L C -0.296 176.517 176.870 -0.094 0.000 1.013 249 L CA -1.219 53.560 54.840 -0.102 0.000 0.816 249 L CB 1.714 43.678 42.059 -0.157 0.000 1.236 249 L HN 0.336 nan 8.230 nan 0.000 0.419 250 V N 5.103 124.985 119.914 -0.053 0.000 2.339 250 V HA 0.209 4.329 4.120 -0.000 0.000 0.261 250 V C 0.556 176.632 176.094 -0.030 0.000 1.058 250 V CA -0.375 61.910 62.300 -0.025 0.000 0.897 250 V CB 0.725 32.556 31.823 0.015 0.000 1.052 250 V HN 0.527 nan 8.190 nan 0.000 0.480 251 L N 4.864 126.069 121.223 -0.031 0.000 2.485 251 L HA 0.212 4.552 4.340 -0.000 0.000 0.275 251 L C 0.889 177.764 176.870 0.008 0.000 1.207 251 L CA 0.029 54.855 54.840 -0.022 0.000 0.855 251 L CB 0.200 42.271 42.059 0.019 0.000 1.114 251 L HN 0.539 nan 8.230 nan 0.000 0.485 252 K N 1.626 122.031 120.400 0.009 0.000 2.319 252 K HA 0.075 4.395 4.320 -0.000 0.000 0.265 252 K C 1.358 177.982 176.600 0.039 0.000 1.000 252 K CA 0.419 56.723 56.287 0.028 0.000 0.943 252 K CB 0.591 33.109 32.500 0.030 0.000 0.950 252 K HN 0.695 nan 8.250 nan 0.000 0.485 253 E N 2.442 122.664 120.200 0.036 0.000 2.114 253 E HA -0.239 4.111 4.350 -0.000 0.000 0.199 253 E C 1.454 178.078 176.600 0.040 0.000 1.008 253 E CA 2.043 58.464 56.400 0.035 0.000 0.810 253 E CB -0.721 28.996 29.700 0.028 0.000 0.739 253 E HN 0.781 nan 8.360 nan 0.000 0.456 254 E N -0.451 119.776 120.200 0.045 0.000 2.502 254 E HA 0.325 4.675 4.350 -0.000 0.000 0.194 254 E C 1.530 178.173 176.600 0.072 0.000 1.062 254 E CA 0.757 57.187 56.400 0.050 0.000 0.867 254 E CB 0.288 30.019 29.700 0.050 0.000 0.888 254 E HN 0.492 nan 8.360 nan 0.000 0.510 255 A N 0.755 123.635 122.820 0.100 0.000 2.465 255 A HA 0.452 4.772 4.320 -0.000 0.000 0.255 255 A C 2.220 179.912 177.584 0.181 0.000 1.274 255 A CA 0.543 52.700 52.037 0.201 0.000 0.920 255 A CB -0.240 18.894 19.000 0.223 0.000 1.033 255 A HN 0.337 nan 8.150 nan 0.000 0.516 256 S N 0.349 116.099 115.700 0.083 0.000 2.407 256 S HA -0.177 4.293 4.470 -0.000 0.000 0.235 256 S C 1.647 176.269 174.600 0.036 0.000 1.036 256 S CA 2.361 60.599 58.200 0.063 0.000 1.013 256 S CB -0.982 62.241 63.200 0.038 0.000 0.820 256 S HN 0.830 nan 8.310 nan 0.000 0.476 257 D N -0.354 120.012 120.400 -0.057 0.000 2.182 257 D HA -0.107 4.533 4.640 -0.000 0.000 0.201 257 D C 1.491 177.714 176.300 -0.129 0.000 0.986 257 D CA 1.251 55.163 54.000 -0.147 0.000 0.847 257 D CB -1.014 39.615 40.800 -0.284 0.000 0.942 257 D HN 0.816 nan 8.370 nan 0.000 0.467 258 Y N -0.540 119.820 120.300 0.099 0.000 2.619 258 Y HA 0.285 4.835 4.550 -0.000 0.000 0.308 258 Y C 1.955 177.930 175.900 0.124 0.000 1.192 258 Y CA 0.082 58.265 58.100 0.140 0.000 1.319 258 Y CB 0.074 38.653 38.460 0.198 0.000 1.030 258 Y HN 0.186 nan 8.280 nan 0.000 0.517 259 L N -0.496 120.844 121.223 0.194 0.000 2.616 259 L HA 0.103 4.443 4.340 -0.000 0.000 0.229 259 L C 0.266 177.221 176.870 0.142 0.000 1.110 259 L CA 0.052 54.988 54.840 0.161 0.000 0.884 259 L CB 0.161 42.292 42.059 0.119 0.000 1.115 259 L HN 0.019 nan 8.230 nan 0.000 0.481 260 E N 1.174 121.441 120.200 0.112 0.000 2.229 260 E HA 0.133 4.483 4.350 -0.000 0.000 0.283 260 E C 1.032 177.691 176.600 0.099 0.000 1.030 260 E CA -0.204 56.249 56.400 0.088 0.000 0.836 260 E CB 1.937 31.662 29.700 0.041 0.000 1.068 260 E HN 0.161 nan 8.360 nan 0.000 0.401 261 L N 2.103 123.386 121.223 0.100 0.000 1.997 261 L HA -0.344 3.996 4.340 -0.000 0.000 0.216 261 L C 2.341 179.241 176.870 0.049 0.000 1.074 261 L CA 2.408 57.299 54.840 0.084 0.000 0.763 261 L CB -1.101 40.980 42.059 0.037 0.000 0.890 261 L HN 0.698 nan 8.230 nan 0.000 0.434 262 D N -0.632 119.780 120.400 0.020 0.000 2.126 262 D HA -0.249 4.391 4.640 -0.000 0.000 0.190 262 D C 2.011 178.317 176.300 0.011 0.000 1.001 262 D CA 2.463 56.464 54.000 0.001 0.000 0.841 262 D CB -1.096 39.698 40.800 -0.011 0.000 0.949 262 D HN 0.419 nan 8.370 nan 0.000 0.446 263 T N 0.075 114.641 114.554 0.020 0.000 2.622 263 T HA -0.112 4.238 4.350 -0.000 0.000 0.266 263 T C 2.133 176.876 174.700 0.072 0.000 1.047 263 T CA 1.294 63.409 62.100 0.025 0.000 1.159 263 T CB -0.230 68.638 68.868 -0.001 0.000 0.863 263 T HN 0.376 nan 8.240 nan 0.000 0.422 264 I N 1.351 121.992 120.570 0.119 0.000 2.127 264 I HA -0.143 4.027 4.170 -0.000 0.000 0.241 264 I C 2.401 178.570 176.117 0.086 0.000 1.075 264 I CA 1.601 62.989 61.300 0.147 0.000 1.334 264 I CB -0.991 37.121 38.000 0.186 0.000 1.040 264 I HN 0.312 nan 8.210 nan 0.000 0.405 265 K N 0.378 120.819 120.400 0.068 0.000 2.044 265 K HA -0.254 4.066 4.320 -0.000 0.000 0.210 265 K C 1.979 178.574 176.600 -0.008 0.000 1.049 265 K CA 1.725 58.034 56.287 0.037 0.000 0.927 265 K CB -0.361 32.151 32.500 0.019 0.000 0.713 265 K HN 0.332 nan 8.250 nan 0.000 0.443 266 N N 1.378 120.066 118.700 -0.021 0.000 2.069 266 N HA -0.170 4.570 4.740 -0.000 0.000 0.191 266 N C 1.801 177.238 175.510 -0.120 0.000 1.031 266 N CA 1.374 54.386 53.050 -0.062 0.000 0.852 266 N CB -0.082 38.375 38.487 -0.049 0.000 1.018 266 N HN 0.145 nan 8.380 nan 0.000 0.423 267 L N 0.379 121.544 121.223 -0.096 0.000 2.056 267 L HA -0.092 4.248 4.340 -0.000 0.000 0.207 267 L C 2.528 179.262 176.870 -0.226 0.000 1.078 267 L CA 0.573 55.288 54.840 -0.209 0.000 0.749 267 L CB -0.397 41.651 42.059 -0.019 0.000 0.901 267 L HN -0.026 nan 8.230 nan 0.000 0.433 268 V N 0.198 120.075 119.914 -0.061 0.000 2.343 268 V HA -0.326 3.794 4.120 -0.000 0.000 0.247 268 V C 2.556 178.609 176.094 -0.068 0.000 1.051 268 V CA 1.937 64.229 62.300 -0.013 0.000 1.036 268 V CB -0.528 31.318 31.823 0.039 0.000 0.654 268 V HN 0.422 nan 8.190 nan 0.000 0.451 269 K N 0.253 120.592 120.400 -0.101 0.000 2.097 269 K HA -0.235 4.085 4.320 -0.000 0.000 0.206 269 K C 2.294 178.783 176.600 -0.185 0.000 1.049 269 K CA 1.744 57.958 56.287 -0.123 0.000 0.933 269 K CB -0.155 32.281 32.500 -0.106 0.000 0.717 269 K HN 0.413 nan 8.250 nan 0.000 0.442 270 K N -0.329 119.908 120.400 -0.273 0.000 2.057 270 K HA -0.154 4.166 4.320 -0.000 0.000 0.206 270 K C 1.333 177.776 176.600 -0.262 0.000 1.050 270 K CA 1.489 57.565 56.287 -0.352 0.000 0.935 270 K CB -0.058 32.104 32.500 -0.562 0.000 0.715 270 K HN 0.304 nan 8.250 nan 0.000 0.439 271 Y N 0.043 120.291 120.300 -0.087 0.000 2.466 271 Y HA 0.037 4.586 4.550 -0.000 0.000 0.272 271 Y C 1.909 177.763 175.900 -0.077 0.000 1.169 271 Y CA 0.011 58.068 58.100 -0.072 0.000 1.285 271 Y CB 0.644 39.063 38.460 -0.068 0.000 1.078 271 Y HN 0.200 nan 8.280 nan 0.000 0.523 272 S N -1.153 114.552 115.700 0.008 0.000 2.539 272 S HA -0.067 4.403 4.470 -0.000 0.000 0.221 272 S C 1.561 176.087 174.600 -0.123 0.000 0.987 272 S CA -0.240 57.943 58.200 -0.028 0.000 0.929 272 S CB 0.048 63.227 63.200 -0.035 0.000 0.832 272 S HN 0.468 nan 8.310 nan 0.000 0.492 273 Q N 0.587 120.226 119.800 -0.270 0.000 2.152 273 Q HA -0.120 4.220 4.340 -0.000 0.000 0.206 273 Q C 0.143 175.828 176.000 -0.526 0.000 0.985 273 Q CA 1.655 57.153 55.803 -0.509 0.000 0.863 273 Q CB -0.191 28.037 28.738 -0.849 0.000 0.904 273 Q HN 0.681 nan 8.270 nan 0.000 0.422 274 F N -0.017 119.934 119.950 0.001 0.000 2.708 274 F HA 0.329 4.856 4.527 -0.000 0.000 0.300 274 F C -0.199 175.588 175.800 -0.022 0.000 1.118 274 F CA -0.659 57.334 58.000 -0.013 0.000 1.307 274 F CB 0.562 39.560 39.000 -0.003 0.000 0.986 274 F HN -0.054 nan 8.300 nan 0.000 0.522 275 I N 1.322 121.942 120.570 0.083 0.000 2.342 275 I HA 0.129 4.299 4.170 -0.000 0.000 0.291 275 I C 0.888 176.987 176.117 -0.030 0.000 1.010 275 I CA -0.096 61.239 61.300 0.057 0.000 1.308 275 I CB 0.801 38.845 38.000 0.073 0.000 1.400 275 I HN 0.127 nan 8.210 nan 0.000 0.488 276 N N 5.204 123.814 118.700 -0.149 0.000 2.571 276 N HA 0.010 4.750 4.740 -0.000 0.000 0.189 276 N C -0.403 174.758 175.510 -0.581 0.000 1.154 276 N CA 0.575 53.401 53.050 -0.373 0.000 0.907 276 N CB 0.034 38.216 38.487 -0.509 0.000 0.977 276 N HN 0.337 nan 8.380 nan 0.000 0.449 277 F N 1.011 120.942 119.950 -0.032 0.000 2.546 277 F HA 0.415 4.942 4.527 -0.000 0.000 0.320 277 F C -1.949 173.795 175.800 -0.092 0.000 1.076 277 F CA -2.764 55.208 58.000 -0.048 0.000 0.928 277 F CB 1.589 40.565 39.000 -0.040 0.000 1.189 277 F HN -0.204 nan 8.300 nan 0.000 0.465 278 P HA 0.236 nan 4.420 nan 0.000 0.271 278 P C -0.722 176.388 177.300 -0.316 0.000 1.226 278 P CA 0.333 63.325 63.100 -0.179 0.000 0.765 278 P CB 0.962 32.569 31.700 -0.155 0.000 0.835 279 I N 4.476 124.799 120.570 -0.412 0.000 2.404 279 I HA 0.350 4.519 4.170 -0.000 0.000 0.293 279 I C -0.204 175.660 176.117 -0.422 0.000 0.992 279 I CA -0.924 60.203 61.300 -0.288 0.000 1.149 279 I CB 1.162 39.106 38.000 -0.093 0.000 1.315 279 I HN 0.298 nan 8.210 nan 0.000 0.446 280 Y N 4.391 124.740 120.300 0.082 0.000 2.524 280 Y HA 0.644 5.194 4.550 -0.000 0.000 0.344 280 Y C -0.169 175.965 175.900 0.389 0.000 1.012 280 Y CA -1.039 57.190 58.100 0.215 0.000 1.068 280 Y CB 2.032 40.611 38.460 0.198 0.000 1.249 280 Y HN 0.121 nan 8.280 nan 0.000 0.468 281 V N 1.472 121.769 119.914 0.638 0.000 2.531 281 V HA 0.122 4.242 4.120 -0.000 0.000 0.301 281 V C -0.895 175.542 176.094 0.571 0.000 1.034 281 V CA -1.226 61.406 62.300 0.553 0.000 0.865 281 V CB 1.824 33.830 31.823 0.305 0.000 0.995 281 V HN 0.863 nan 8.190 nan 0.000 0.424 282 W N 6.228 127.660 121.300 0.219 0.000 2.724 282 W HA 0.346 5.006 4.660 -0.000 0.000 0.347 282 W C 0.219 176.804 176.519 0.111 0.000 1.338 282 W CA 0.141 57.374 57.345 -0.187 0.000 1.450 282 W CB 0.859 30.070 29.460 -0.415 0.000 1.534 282 W HN 0.768 nan 8.180 nan 0.000 0.508 283 S N 3.237 118.777 115.700 -0.267 0.000 2.715 283 S HA 0.679 5.149 4.470 -0.000 0.000 0.307 283 S C -0.347 173.696 174.600 -0.928 0.000 1.119 283 S CA -0.868 57.097 58.200 -0.391 0.000 0.937 283 S CB 1.680 64.750 63.200 -0.216 0.000 1.150 283 S HN 0.401 nan 8.310 nan 0.000 0.521 284 S N -0.666 114.326 115.700 -1.180 0.000 2.509 284 S HA 0.932 5.402 4.470 -0.000 0.000 0.297 284 S C -0.272 173.890 174.600 -0.730 0.000 1.118 284 S CA -0.524 56.801 58.200 -1.458 0.000 1.074 284 S CB 1.035 63.136 63.200 -1.832 0.000 1.038 284 S HN 1.322 nan 8.310 nan 0.000 0.498 330 V N 0.200 120.053 119.914 -0.101 0.000 2.713 330 V HA 0.963 5.083 4.120 -0.000 0.000 0.307 330 V C -1.014 174.948 176.094 -0.220 0.000 1.052 330 V CA -0.831 61.442 62.300 -0.046 0.000 0.967 330 V CB 1.434 33.222 31.823 -0.059 0.000 1.019 330 V HN 0.768 nan 8.190 nan 0.000 0.459 331 W N 1.729 122.862 121.300 -0.279 0.000 2.666 331 W HA 0.805 5.465 4.660 -0.000 0.000 0.334 331 W C -0.310 175.710 176.519 -0.832 0.000 1.051 331 W CA 0.105 57.092 57.345 -0.597 0.000 1.224 331 W CB 1.752 30.829 29.460 -0.638 0.000 1.405 331 W HN 0.989 nan 8.180 nan 0.000 0.513 332 D N 0.126 119.923 120.400 -1.006 0.000 2.755 332 D HA 0.230 4.870 4.640 -0.000 0.000 0.277 332 D C -1.750 174.202 176.300 -0.581 0.000 1.261 332 D CA -0.857 52.651 54.000 -0.819 0.000 0.759 332 D CB 0.669 41.331 40.800 -0.230 0.000 1.279 332 D HN 0.241 nan 8.370 nan 0.000 0.420 333 W N 1.217 122.565 121.300 0.079 0.000 2.181 333 W HA 0.360 5.020 4.660 -0.000 0.000 0.335 333 W C 0.602 177.191 176.519 0.117 0.000 1.310 333 W CA -0.008 57.455 57.345 0.196 0.000 1.226 333 W CB 0.515 30.027 29.460 0.087 0.000 1.155 333 W HN 0.196 nan 8.180 nan 0.000 0.565 334 E N 2.937 123.426 120.200 0.481 0.000 2.241 334 E HA 0.236 4.586 4.350 -0.000 0.000 0.263 334 E C -1.483 175.375 176.600 0.430 0.000 0.882 334 E CA -1.186 55.412 56.400 0.330 0.000 0.769 334 E CB 1.291 31.075 29.700 0.139 0.000 1.185 334 E HN 0.349 nan 8.360 nan 0.000 0.415 335 L N 5.059 126.513 121.223 0.384 0.000 2.455 335 L HA 0.075 4.415 4.340 -0.000 0.000 0.272 335 L C 0.550 177.425 176.870 0.009 0.000 1.174 335 L CA 0.533 55.441 54.840 0.112 0.000 0.869 335 L CB 0.664 42.780 42.059 0.095 0.000 1.130 335 L HN 0.809 nan 8.230 nan 0.000 0.474 336 M N 2.983 122.535 119.600 -0.080 0.000 2.461 336 M HA 0.188 4.668 4.480 -0.000 0.000 0.255 336 M C -0.040 176.206 176.300 -0.090 0.000 1.137 336 M CA 0.278 55.545 55.300 -0.055 0.000 1.086 336 M CB -0.993 31.588 32.600 -0.031 0.000 1.356 336 M HN 0.800 nan 8.290 nan 0.000 0.487 337 N N 0.000 118.625 118.700 -0.125 0.000 1.763 337 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 337 N CA 0.000 52.981 53.050 -0.115 0.000 0.885 337 N CB 0.000 38.415 38.487 -0.120 0.000 1.341 337 N HN 0.000 nan 8.380 nan 0.000 0.667