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 1i80_1_B DATA FIRST_RESID 6 DATA SEQUENCE PDPDELARRA AQVIADRTGI GEHDVAVVLG SGWLPAVAAL GSPTTVLPQA DATA SEQUENCE ELPGFVPPTA AGHAGELLSV PIGAHRVLVL AGRIHAYEGH DLRYVVHPVR DATA SEQUENCE AARAAGAQIM VLTNAAGGLR ADLQVGQPVL ISDHLNLTAR SPLVGGEFVD DATA SEQUENCE LTDAYSPRLR ELARQSDPQL AEGVYAGLPG PHYETPAEIR MLQTLGADLV DATA SEQUENCE GMSTVHETIA ARAAGAEVLG VSLVTNLAAG ITGEPLSHAE VLAAGAASAT DATA SEQUENCE RMGALLADVI ARF 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 6 P HA 0.000 nan 4.420 nan 0.000 0.216 6 P C 0.000 177.258 177.300 -0.070 0.000 1.155 6 P CA 0.000 63.071 63.100 -0.049 0.000 0.800 6 P CB 0.000 31.681 31.700 -0.032 0.000 0.726 7 D N 1.379 121.744 120.400 -0.058 0.000 2.443 7 D HA 0.015 4.661 4.640 0.011 0.000 0.239 7 D C -1.571 174.681 176.300 -0.081 0.000 1.136 7 D CA -0.985 52.977 54.000 -0.064 0.000 0.879 7 D CB 1.871 42.644 40.800 -0.046 0.000 1.195 7 D HN -0.062 nan 8.370 nan 0.000 0.443 8 P HA -0.116 nan 4.420 nan 0.000 0.214 8 P C 0.679 177.943 177.300 -0.059 0.000 1.163 8 P CA 0.978 64.015 63.100 -0.105 0.000 0.883 8 P CB 0.277 31.910 31.700 -0.112 0.000 0.788 9 D N -0.956 119.412 120.400 -0.054 0.000 2.178 9 D HA -0.152 4.494 4.640 0.011 0.000 0.202 9 D C 1.934 178.220 176.300 -0.024 0.000 0.974 9 D CA 0.875 54.851 54.000 -0.040 0.000 0.841 9 D CB -0.514 40.260 40.800 -0.043 0.000 0.953 9 D HN 0.190 nan 8.370 nan 0.000 0.478 10 E N 0.361 120.546 120.200 -0.026 0.000 2.072 10 E HA -0.118 4.239 4.350 0.011 0.000 0.191 10 E C 2.125 178.726 176.600 0.002 0.000 0.985 10 E CA 0.331 56.722 56.400 -0.014 0.000 0.801 10 E CB -0.051 29.637 29.700 -0.021 0.000 0.750 10 E HN 0.161 nan 8.360 nan 0.000 0.452 11 L N 0.651 121.872 121.223 -0.004 0.000 2.141 11 L HA -0.108 4.238 4.340 0.011 0.000 0.209 11 L C 2.402 179.361 176.870 0.148 0.000 1.094 11 L CA 1.646 56.503 54.840 0.028 0.000 0.763 11 L CB -0.841 41.169 42.059 -0.081 0.000 0.908 11 L HN 0.067 nan 8.230 nan 0.000 0.437 12 A N -0.757 122.129 122.820 0.110 0.000 1.902 12 A HA -0.201 4.125 4.320 0.011 0.000 0.217 12 A C 2.455 180.052 177.584 0.022 0.000 1.181 12 A CA 1.493 53.551 52.037 0.036 0.000 0.623 12 A CB -0.414 18.555 19.000 -0.052 0.000 0.818 12 A HN 0.348 nan 8.150 nan 0.000 0.443 13 R N -0.855 119.656 120.500 0.018 0.000 2.081 13 R HA -0.078 4.269 4.340 0.011 0.000 0.235 13 R C 2.475 178.796 176.300 0.035 0.000 1.131 13 R CA 1.537 57.647 56.100 0.016 0.000 0.960 13 R CB -0.299 30.006 30.300 0.007 0.000 0.856 13 R HN 0.467 nan 8.270 nan 0.000 0.436 14 R N 0.189 120.717 120.500 0.047 0.000 2.096 14 R HA -0.090 4.257 4.340 0.011 0.000 0.235 14 R C 2.294 178.644 176.300 0.084 0.000 1.127 14 R CA 1.414 57.547 56.100 0.056 0.000 0.968 14 R CB -0.274 30.057 30.300 0.052 0.000 0.861 14 R HN 0.216 nan 8.270 nan 0.000 0.440 15 A N 0.892 123.790 122.820 0.129 0.000 1.898 15 A HA -0.063 4.263 4.320 0.011 0.000 0.216 15 A C 2.326 179.973 177.584 0.106 0.000 1.181 15 A CA 1.499 53.646 52.037 0.183 0.000 0.620 15 A CB -0.592 18.601 19.000 0.321 0.000 0.819 15 A HN 0.389 nan 8.150 nan 0.000 0.442 16 A N -0.872 121.986 122.820 0.063 0.000 1.933 16 A HA -0.204 4.123 4.320 0.011 0.000 0.218 16 A C 2.142 179.752 177.584 0.043 0.000 1.175 16 A CA 2.150 54.210 52.037 0.039 0.000 0.628 16 A CB -0.491 18.523 19.000 0.022 0.000 0.814 16 A HN 0.536 nan 8.150 nan 0.000 0.444 17 Q N -0.036 119.790 119.800 0.042 0.000 2.050 17 Q HA -0.109 4.237 4.340 0.011 0.000 0.202 17 Q C 1.904 177.926 176.000 0.036 0.000 0.980 17 Q CA 2.283 58.108 55.803 0.036 0.000 0.840 17 Q CB -0.625 28.132 28.738 0.032 0.000 0.898 17 Q HN 0.343 nan 8.270 nan 0.000 0.424 18 V N 0.459 120.396 119.914 0.039 0.000 2.343 18 V HA -0.253 3.873 4.120 0.011 0.000 0.247 18 V C 2.277 178.383 176.094 0.020 0.000 1.051 18 V CA 1.800 64.117 62.300 0.029 0.000 1.036 18 V CB -0.587 31.254 31.823 0.031 0.000 0.654 18 V HN 0.382 nan 8.190 nan 0.000 0.451 19 I N 0.487 121.069 120.570 0.019 0.000 2.127 19 I HA -0.290 3.886 4.170 0.011 0.000 0.241 19 I C 2.732 178.878 176.117 0.048 0.000 1.075 19 I CA 1.669 62.971 61.300 0.005 0.000 1.334 19 I CB -0.686 37.301 38.000 -0.021 0.000 1.040 19 I HN 0.304 nan 8.210 nan 0.000 0.405 20 A N 0.702 123.561 122.820 0.064 0.000 1.873 20 A HA -0.280 4.046 4.320 0.011 0.000 0.218 20 A C 1.988 179.605 177.584 0.055 0.000 1.193 20 A CA 2.363 54.448 52.037 0.079 0.000 0.629 20 A CB -0.765 18.272 19.000 0.061 0.000 0.826 20 A HN 0.392 nan 8.150 nan 0.000 0.447 21 D N -0.653 119.769 120.400 0.037 0.000 2.117 21 D HA -0.123 4.523 4.640 0.011 0.000 0.197 21 D C 2.174 178.488 176.300 0.024 0.000 0.987 21 D CA 1.094 55.110 54.000 0.026 0.000 0.829 21 D CB -0.339 40.474 40.800 0.020 0.000 0.961 21 D HN 0.384 nan 8.370 nan 0.000 0.460 22 R N 0.130 120.643 120.500 0.023 0.000 2.153 22 R HA -0.015 4.332 4.340 0.011 0.000 0.218 22 R C 2.137 178.452 176.300 0.026 0.000 1.072 22 R CA 1.301 57.411 56.100 0.016 0.000 0.990 22 R CB -0.529 29.771 30.300 0.001 0.000 0.889 22 R HN 0.324 nan 8.270 nan 0.000 0.452 23 T N -3.456 111.128 114.554 0.050 0.000 3.065 23 T HA 0.164 4.520 4.350 0.011 0.000 0.252 23 T C 1.415 176.149 174.700 0.057 0.000 1.099 23 T CA 0.636 62.781 62.100 0.075 0.000 1.063 23 T CB 0.516 69.485 68.868 0.168 0.000 0.948 23 T HN 0.356 nan 8.240 nan 0.000 0.506 24 G N 1.609 110.435 108.800 0.043 0.000 2.155 24 G HA2 -0.181 3.786 3.960 0.011 0.000 0.257 24 G HA3 -0.181 3.786 3.960 0.011 0.000 0.257 24 G C -0.052 174.851 174.900 0.005 0.000 0.983 24 G CA 0.204 45.316 45.100 0.020 0.000 0.676 24 G HN 0.575 nan 8.290 nan 0.000 0.528 25 I N 1.184 121.763 120.570 0.014 0.000 2.382 25 I HA 0.403 4.579 4.170 0.011 0.000 0.286 25 I C 1.776 177.885 176.117 -0.014 0.000 1.002 25 I CA -0.054 61.211 61.300 -0.059 0.000 1.135 25 I CB 0.535 38.385 38.000 -0.250 0.000 1.288 25 I HN 0.057 nan 8.210 nan 0.000 0.448 26 G N 6.078 114.865 108.800 -0.023 0.000 2.491 26 G HA2 -0.130 3.836 3.960 0.011 0.000 0.218 26 G HA3 -0.130 3.836 3.960 0.011 0.000 0.218 26 G C 0.499 175.420 174.900 0.035 0.000 1.180 26 G CA 0.581 45.686 45.100 0.008 0.000 0.774 26 G HN 0.635 nan 8.290 nan 0.000 0.562 27 E N -1.346 118.858 120.200 0.007 0.000 2.356 27 E HA 0.411 4.767 4.350 0.011 0.000 0.275 27 E C -1.707 174.901 176.600 0.014 0.000 0.904 27 E CA -0.677 55.760 56.400 0.062 0.000 0.757 27 E CB 1.835 31.560 29.700 0.043 0.000 1.232 27 E HN 0.313 nan 8.360 nan 0.000 0.442 28 H N 1.219 120.303 119.070 0.024 0.000 2.459 28 H HA 0.150 4.712 4.556 0.011 0.000 0.332 28 H C 0.095 175.445 175.328 0.037 0.000 1.094 28 H CA -0.318 55.751 56.048 0.034 0.000 1.224 28 H CB 1.169 30.946 29.762 0.026 0.000 1.449 28 H HN 0.461 nan 8.280 nan 0.000 0.484 29 D N 2.133 122.620 120.400 0.146 0.000 2.194 29 D HA -0.029 4.617 4.640 0.011 0.000 0.204 29 D C 0.154 176.494 176.300 0.067 0.000 0.964 29 D CA 0.912 54.978 54.000 0.110 0.000 0.846 29 D CB 0.642 41.547 40.800 0.175 0.000 0.962 29 D HN 0.116 nan 8.370 nan 0.000 0.490 30 V N 0.125 120.090 119.914 0.085 0.000 2.962 30 V HA 0.701 4.828 4.120 0.011 0.000 0.313 30 V C -0.565 175.568 176.094 0.065 0.000 1.099 30 V CA -1.151 61.185 62.300 0.061 0.000 0.971 30 V CB 2.126 33.989 31.823 0.065 0.000 1.028 30 V HN 0.139 nan 8.190 nan 0.000 0.430 31 A N 2.388 125.228 122.820 0.033 0.000 2.393 31 A HA 0.908 5.234 4.320 0.011 0.000 0.306 31 A C -1.256 176.327 177.584 -0.001 0.000 1.050 31 A CA -0.578 51.462 52.037 0.005 0.000 0.724 31 A CB 1.910 20.896 19.000 -0.023 0.000 1.248 31 A HN 0.720 nan 8.150 nan 0.000 0.424 32 V N 2.283 122.190 119.914 -0.011 0.000 2.487 32 V HA 0.465 4.591 4.120 0.011 0.000 0.298 32 V C -0.524 175.538 176.094 -0.052 0.000 1.028 32 V CA -0.564 61.716 62.300 -0.033 0.000 0.860 32 V CB 1.708 33.519 31.823 -0.020 0.000 0.991 32 V HN 0.650 nan 8.190 nan 0.000 0.427 33 V N 6.331 126.189 119.914 -0.093 0.000 2.334 33 V HA 0.393 4.520 4.120 0.011 0.000 0.281 33 V C -0.022 175.982 176.094 -0.150 0.000 1.016 33 V CA -0.431 61.811 62.300 -0.096 0.000 0.832 33 V CB 1.418 33.178 31.823 -0.105 0.000 0.999 33 V HN 0.642 nan 8.190 nan 0.000 0.439 34 L N 5.134 126.307 121.223 -0.085 0.000 2.313 34 L HA 0.477 4.823 4.340 0.011 0.000 0.282 34 L C 1.208 178.057 176.870 -0.035 0.000 1.092 34 L CA 0.186 54.985 54.840 -0.067 0.000 0.831 34 L CB 0.629 42.738 42.059 0.084 0.000 1.159 34 L HN 0.737 nan 8.230 nan 0.000 0.442 35 G N 1.738 110.452 108.800 -0.144 0.000 2.588 35 G HA2 0.156 4.123 3.960 0.011 0.000 0.281 35 G HA3 0.156 4.123 3.960 0.011 0.000 0.281 35 G C -0.108 174.966 174.900 0.291 0.000 1.236 35 G CA -0.464 44.662 45.100 0.043 0.000 0.969 35 G HN 0.522 nan 8.290 nan 0.000 0.504 36 S N -1.065 114.829 115.700 0.323 0.000 2.546 36 S HA 0.385 4.861 4.470 0.011 0.000 0.290 36 S C 1.592 176.403 174.600 0.353 0.000 1.290 36 S CA 1.293 59.680 58.200 0.311 0.000 1.069 36 S CB -0.136 63.221 63.200 0.263 0.000 0.846 36 S HN 2.205 nan 8.310 nan 0.000 0.495 37 G N 4.509 113.466 108.800 0.261 0.000 2.217 37 G HA2 -0.258 3.709 3.960 0.011 0.000 0.246 37 G HA3 -0.258 3.709 3.960 0.011 0.000 0.246 37 G C 0.474 175.438 174.900 0.107 0.000 0.990 37 G CA 0.474 45.672 45.100 0.163 0.000 0.627 37 G HN 0.724 nan 8.290 nan 0.000 0.522 38 W N 0.900 122.237 121.300 0.062 0.000 3.077 38 W HA 0.525 5.192 4.660 0.012 0.000 0.266 38 W C 2.382 178.924 176.519 0.038 0.000 1.300 38 W CA 0.421 57.794 57.345 0.046 0.000 1.586 38 W CB -0.360 29.126 29.460 0.043 0.000 1.103 38 W HN 0.255 nan 8.180 nan 0.000 0.652 39 L N 1.791 123.154 121.223 0.233 0.000 2.010 39 L HA -0.237 4.110 4.340 0.011 0.000 0.219 39 L C -0.086 176.844 176.870 0.100 0.000 1.077 39 L CA 1.554 56.483 54.840 0.147 0.000 0.773 39 L CB -2.073 40.053 42.059 0.112 0.000 0.892 39 L HN -0.112 nan 8.230 nan 0.000 0.436 40 P HA -0.093 nan 4.420 nan 0.000 0.239 40 P C 0.722 178.039 177.300 0.029 0.000 1.184 40 P CA 1.151 64.271 63.100 0.033 0.000 0.760 40 P CB 0.053 31.757 31.700 0.007 0.000 0.884 41 A N -0.488 122.369 122.820 0.062 0.000 2.238 41 A HA 0.099 4.425 4.320 0.011 0.000 0.210 41 A C 2.141 179.774 177.584 0.082 0.000 1.179 41 A CA 0.177 52.254 52.037 0.067 0.000 0.827 41 A CB -0.973 18.102 19.000 0.125 0.000 0.856 41 A HN 0.004 nan 8.150 nan 0.000 0.488 42 V N 0.306 120.267 119.914 0.079 0.000 2.250 42 V HA -0.370 3.757 4.120 0.011 0.000 0.250 42 V C 3.088 179.209 176.094 0.044 0.000 1.060 42 V CA 2.302 64.640 62.300 0.063 0.000 1.030 42 V CB -1.215 30.639 31.823 0.051 0.000 0.643 42 V HN 0.613 nan 8.190 nan 0.000 0.445 43 A N -0.198 122.642 122.820 0.033 0.000 1.883 43 A HA -0.176 4.151 4.320 0.011 0.000 0.217 43 A C 2.372 179.969 177.584 0.022 0.000 1.186 43 A CA 2.378 54.428 52.037 0.023 0.000 0.624 43 A CB -0.849 18.160 19.000 0.015 0.000 0.822 43 A HN 0.651 nan 8.150 nan 0.000 0.444 44 A N -0.931 121.904 122.820 0.024 0.000 2.067 44 A HA 0.098 4.424 4.320 0.011 0.000 0.219 44 A C 2.090 179.691 177.584 0.028 0.000 1.158 44 A CA 1.161 53.211 52.037 0.021 0.000 0.661 44 A CB -0.450 18.560 19.000 0.016 0.000 0.801 44 A HN 0.491 nan 8.150 nan 0.000 0.452 45 L N -1.497 119.751 121.223 0.042 0.000 2.201 45 L HA 0.143 4.490 4.340 0.011 0.000 0.212 45 L C 1.084 177.972 176.870 0.029 0.000 1.105 45 L CA 0.868 55.734 54.840 0.043 0.000 0.775 45 L CB -0.170 41.925 42.059 0.060 0.000 0.913 45 L HN 0.597 nan 8.230 nan 0.000 0.440 46 G N -1.045 107.771 108.800 0.027 0.000 2.453 46 G HA2 -0.091 3.876 3.960 0.011 0.000 0.665 46 G HA3 -0.091 3.876 3.960 0.011 0.000 0.665 46 G C -0.543 174.371 174.900 0.023 0.000 1.411 46 G CA -0.309 44.804 45.100 0.021 0.000 0.889 46 G HN 0.167 nan 8.290 nan 0.000 0.651 47 S N 1.757 117.468 115.700 0.018 0.000 2.531 47 S HA 0.663 5.139 4.470 0.011 0.000 0.279 47 S C -1.799 172.814 174.600 0.021 0.000 1.305 47 S CA -0.715 57.496 58.200 0.018 0.000 1.058 47 S CB 1.209 64.417 63.200 0.013 0.000 0.899 47 S HN 0.549 nan 8.310 nan 0.000 0.493 48 P HA 0.270 nan 4.420 nan 0.000 0.274 48 P C 0.890 178.204 177.300 0.024 0.000 1.237 48 P CA -0.585 62.531 63.100 0.027 0.000 0.793 48 P CB 0.599 32.312 31.700 0.023 0.000 0.977 49 T N -3.540 111.032 114.554 0.030 0.000 3.037 49 T HA 0.151 4.508 4.350 0.011 0.000 0.252 49 T C 0.383 175.097 174.700 0.024 0.000 1.073 49 T CA 0.437 62.551 62.100 0.023 0.000 1.091 49 T CB -0.267 68.614 68.868 0.022 0.000 0.935 49 T HN 0.365 nan 8.240 nan 0.000 0.488 50 T N 1.354 115.926 114.554 0.030 0.000 2.933 50 T HA 0.649 5.005 4.350 0.011 0.000 0.305 50 T C -1.498 173.207 174.700 0.009 0.000 1.092 50 T CA -0.604 61.509 62.100 0.021 0.000 1.008 50 T CB 2.549 71.437 68.868 0.034 0.000 1.102 50 T HN 0.028 nan 8.240 nan 0.000 0.469 51 V N 3.905 123.815 119.914 -0.005 0.000 2.569 51 V HA 0.660 4.787 4.120 0.011 0.000 0.301 51 V C -1.269 174.804 176.094 -0.034 0.000 1.044 51 V CA -0.961 61.326 62.300 -0.021 0.000 0.874 51 V CB 1.326 33.140 31.823 -0.015 0.000 1.002 51 V HN 0.783 nan 8.190 nan 0.000 0.424 52 L N 3.611 124.798 121.223 -0.060 0.000 2.401 52 L HA 0.872 5.219 4.340 0.011 0.000 0.266 52 L C -2.982 173.826 176.870 -0.104 0.000 0.991 52 L CA -2.243 52.554 54.840 -0.073 0.000 0.818 52 L CB 1.371 43.380 42.059 -0.082 0.000 1.321 52 L HN 0.249 nan 8.230 nan 0.000 0.413 53 P HA 0.191 nan 4.420 nan 0.000 0.267 53 P C 0.020 177.235 177.300 -0.143 0.000 1.205 53 P CA -0.110 62.940 63.100 -0.083 0.000 0.765 53 P CB 0.725 32.420 31.700 -0.009 0.000 0.828 54 Q N 2.712 122.406 119.800 -0.177 0.000 2.170 54 Q HA -0.180 4.166 4.340 0.011 0.000 0.203 54 Q C 1.906 177.825 176.000 -0.135 0.000 0.976 54 Q CA 1.694 57.313 55.803 -0.306 0.000 0.858 54 Q CB -0.414 28.226 28.738 -0.164 0.000 0.907 54 Q HN 0.559 nan 8.270 nan 0.000 0.433 55 A N 1.015 123.834 122.820 -0.002 0.000 2.125 55 A HA -0.179 4.147 4.320 0.011 0.000 0.219 55 A C 1.327 178.930 177.584 0.031 0.000 1.156 55 A CA 1.103 53.178 52.037 0.063 0.000 0.671 55 A CB -0.129 18.950 19.000 0.132 0.000 0.794 55 A HN 0.322 nan 8.150 nan 0.000 0.459 56 E N -0.787 119.404 120.200 -0.014 0.000 2.463 56 E HA 0.257 4.613 4.350 0.011 0.000 0.193 56 E C -0.685 175.901 176.600 -0.024 0.000 1.041 56 E CA -0.228 56.165 56.400 -0.012 0.000 0.879 56 E CB 0.210 29.900 29.700 -0.017 0.000 0.997 56 E HN 0.514 nan 8.360 nan 0.000 0.478 57 L N 1.909 123.104 121.223 -0.046 0.000 2.322 57 L HA 0.409 4.756 4.340 0.011 0.000 0.281 57 L C -2.381 174.617 176.870 0.213 0.000 1.014 57 L CA -2.542 52.297 54.840 -0.001 0.000 0.815 57 L CB 1.135 43.011 42.059 -0.305 0.000 1.247 57 L HN -0.275 nan 8.230 nan 0.000 0.421 58 P HA 0.032 nan 4.420 nan 0.000 0.264 58 P C 0.837 178.284 177.300 0.245 0.000 1.183 58 P CA 0.715 63.927 63.100 0.186 0.000 0.763 58 P CB 0.702 32.483 31.700 0.134 0.000 0.807 59 G N 1.650 110.460 108.800 0.016 0.000 2.212 59 G HA2 -0.363 3.603 3.960 0.011 0.000 0.266 59 G HA3 -0.363 3.603 3.960 0.011 0.000 0.266 59 G C 0.861 175.489 174.900 -0.453 0.000 0.978 59 G CA 0.056 44.906 45.100 -0.417 0.000 0.632 59 G HN 0.425 nan 8.290 nan 0.000 0.537 60 F N 0.377 120.309 119.950 -0.029 0.000 2.293 60 F HA 0.316 4.850 4.527 0.012 0.000 0.297 60 F C 1.599 177.467 175.800 0.113 0.000 1.089 60 F CA 1.148 59.233 58.000 0.141 0.000 1.377 60 F CB 0.287 39.376 39.000 0.147 0.000 1.051 60 F HN 0.104 nan 8.300 nan 0.000 0.511 61 V N 2.242 122.286 119.914 0.217 0.000 2.459 61 V HA 0.307 4.434 4.120 0.011 0.000 0.295 61 V C -1.971 174.005 176.094 -0.196 0.000 1.029 61 V CA -2.034 60.272 62.300 0.009 0.000 0.874 61 V CB 1.547 33.382 31.823 0.019 0.000 0.985 61 V HN -0.151 nan 8.190 nan 0.000 0.438 62 P HA 0.216 nan 4.420 nan 0.000 0.272 62 P C -2.134 174.917 177.300 -0.415 0.000 1.230 62 P CA -1.103 61.368 63.100 -1.048 0.000 0.788 62 P CB 0.620 31.439 31.700 -1.467 0.000 0.949 63 P HA -0.166 nan 4.420 nan 0.000 0.212 63 P C 1.438 178.692 177.300 -0.077 0.000 1.180 63 P CA 1.935 64.975 63.100 -0.101 0.000 0.902 63 P CB -0.740 30.936 31.700 -0.039 0.000 0.778 64 T N 0.256 114.777 114.554 -0.054 0.000 2.411 64 T HA -0.058 4.299 4.350 0.011 0.000 0.240 64 T C 1.329 176.032 174.700 0.006 0.000 1.311 64 T CA 0.837 62.931 62.100 -0.010 0.000 1.306 64 T CB -1.646 67.233 68.868 0.018 0.000 0.872 64 T HN 0.285 nan 8.240 nan 0.000 0.390 65 A N 2.068 124.930 122.820 0.070 0.000 2.540 65 A HA 0.586 4.912 4.320 0.011 0.000 0.239 65 A C 0.530 178.136 177.584 0.038 0.000 1.061 65 A CA 0.023 52.129 52.037 0.114 0.000 0.758 65 A CB -0.817 18.359 19.000 0.294 0.000 0.991 65 A HN 1.376 nan 8.150 nan 0.000 0.502 66 A N 1.096 123.938 122.820 0.036 0.000 3.136 66 A HA 0.963 5.290 4.320 0.011 0.000 0.299 66 A C 0.608 178.219 177.584 0.045 0.000 1.197 66 A CA 0.182 52.228 52.037 0.015 0.000 0.640 66 A CB 0.136 19.130 19.000 -0.010 0.000 1.440 66 A HN 2.467 nan 8.150 nan 0.000 0.614 67 G N -1.498 107.327 108.800 0.043 0.000 3.400 67 G HA2 0.287 4.253 3.960 0.011 0.000 0.111 67 G HA3 0.287 4.253 3.960 0.011 0.000 0.111 67 G C -0.214 174.753 174.900 0.112 0.000 2.370 67 G CA 0.540 45.678 45.100 0.065 0.000 1.153 67 G HN 1.657 nan 8.290 nan 0.000 0.329 68 H N 0.279 119.366 119.070 0.028 0.000 3.629 68 H HA 0.503 5.065 4.556 0.011 0.000 0.402 68 H C 0.177 175.526 175.328 0.035 0.000 1.713 68 H CA -0.313 55.750 56.048 0.025 0.000 1.641 68 H CB 0.615 30.391 29.762 0.024 0.000 2.619 68 H HN 0.876 nan 8.280 nan 0.000 0.346 69 A N 2.990 125.907 122.820 0.161 0.000 2.262 69 A HA 0.608 4.935 4.320 0.011 0.000 0.273 69 A C 1.114 178.676 177.584 -0.036 0.000 1.202 69 A CA 0.419 52.498 52.037 0.070 0.000 0.811 69 A CB -0.083 18.977 19.000 0.100 0.000 1.159 69 A HN 0.688 nan 8.150 nan 0.000 0.505 70 G N -1.528 107.265 108.800 -0.012 0.000 2.666 70 G HA2 0.517 4.483 3.960 0.011 0.000 0.207 70 G HA3 0.517 4.483 3.960 0.011 0.000 0.207 70 G C -0.320 174.530 174.900 -0.083 0.000 1.481 70 G CA -0.302 44.767 45.100 -0.050 0.000 1.071 70 G HN 0.774 nan 8.290 nan 0.000 0.572 71 E N -1.445 118.716 120.200 -0.066 0.000 2.299 71 E HA 0.558 4.915 4.350 0.011 0.000 0.265 71 E C -1.305 175.244 176.600 -0.085 0.000 0.911 71 E CA -0.683 55.666 56.400 -0.085 0.000 0.789 71 E CB 2.844 32.506 29.700 -0.064 0.000 1.246 71 E HN 0.287 nan 8.360 nan 0.000 0.427 72 L N 2.392 123.543 121.223 -0.121 0.000 2.356 72 L HA 0.434 4.781 4.340 0.011 0.000 0.277 72 L C -1.809 175.010 176.870 -0.084 0.000 0.996 72 L CA -0.917 53.851 54.840 -0.121 0.000 0.822 72 L CB 0.730 42.656 42.059 -0.221 0.000 1.256 72 L HN 0.352 nan 8.230 nan 0.000 0.413 73 L N 3.568 124.760 121.223 -0.052 0.000 2.334 73 L HA 0.530 4.877 4.340 0.011 0.000 0.273 73 L C 0.003 176.869 176.870 -0.006 0.000 1.013 73 L CA -0.075 54.752 54.840 -0.020 0.000 0.816 73 L CB 1.845 43.905 42.059 0.002 0.000 1.278 73 L HN 0.556 nan 8.230 nan 0.000 0.431 74 S N 1.837 117.563 115.700 0.044 0.000 2.498 74 S HA 0.770 5.246 4.470 0.011 0.000 0.324 74 S C -0.978 173.696 174.600 0.122 0.000 1.071 74 S CA -0.452 57.840 58.200 0.153 0.000 1.113 74 S CB 0.393 63.750 63.200 0.261 0.000 0.976 74 S HN 0.304 nan 8.310 nan 0.000 0.462 75 V N 7.691 127.679 119.914 0.124 0.000 2.540 75 V HA 0.616 4.742 4.120 0.011 0.000 0.302 75 V C -2.301 173.839 176.094 0.076 0.000 1.035 75 V CA -2.014 60.334 62.300 0.080 0.000 0.873 75 V CB 1.989 33.848 31.823 0.060 0.000 0.992 75 V HN 0.722 nan 8.190 nan 0.000 0.428 76 P HA 0.520 nan 4.420 nan 0.000 0.293 76 P C -1.005 176.317 177.300 0.037 0.000 1.300 76 P CA -0.181 62.940 63.100 0.034 0.000 0.792 76 P CB 1.344 33.050 31.700 0.010 0.000 0.925 77 I N 2.654 123.257 120.570 0.054 0.000 2.503 77 I HA 0.386 4.562 4.170 0.011 0.000 0.282 77 I C 1.004 177.153 176.117 0.053 0.000 1.059 77 I CA -0.321 61.007 61.300 0.047 0.000 1.081 77 I CB 1.461 39.489 38.000 0.046 0.000 1.210 77 I HN 0.636 nan 8.210 nan 0.000 0.450 78 G N 5.053 113.857 108.800 0.006 0.000 2.531 78 G HA2 -0.273 3.694 3.960 0.011 0.000 0.274 78 G HA3 -0.273 3.694 3.960 0.011 0.000 0.274 78 G C 0.456 175.298 174.900 -0.097 0.000 1.159 78 G CA 0.281 45.362 45.100 -0.033 0.000 0.969 78 G HN 0.962 nan 8.290 nan 0.000 0.554 79 A N 0.380 123.049 122.820 -0.252 0.000 2.684 79 A HA 0.610 4.936 4.320 0.011 0.000 0.288 79 A C 0.459 177.796 177.584 -0.412 0.000 1.337 79 A CA 0.354 52.214 52.037 -0.296 0.000 0.946 79 A CB -0.256 18.569 19.000 -0.292 0.000 1.093 79 A HN 0.693 nan 8.150 nan 0.000 0.543 80 H N -0.107 118.965 119.070 0.003 0.000 2.731 80 H HA 0.520 5.083 4.556 0.011 0.000 0.368 80 H C -0.525 174.803 175.328 -0.000 0.000 1.168 80 H CA -0.751 55.306 56.048 0.014 0.000 1.181 80 H CB 1.209 30.997 29.762 0.043 0.000 1.743 80 H HN 0.130 nan 8.280 nan 0.000 0.547 81 R N 1.619 122.197 120.500 0.130 0.000 2.360 81 R HA 0.374 4.721 4.340 0.011 0.000 0.318 81 R C -0.959 175.450 176.300 0.182 0.000 0.950 81 R CA -0.757 55.363 56.100 0.033 0.000 0.837 81 R CB 1.567 31.727 30.300 -0.233 0.000 1.165 81 R HN 0.263 nan 8.270 nan 0.000 0.458 82 V N 5.125 125.178 119.914 0.233 0.000 2.459 82 V HA 0.423 4.550 4.120 0.011 0.000 0.295 82 V C 0.482 176.699 176.094 0.205 0.000 1.029 82 V CA -0.851 61.576 62.300 0.212 0.000 0.874 82 V CB 2.080 33.969 31.823 0.110 0.000 0.985 82 V HN 0.529 nan 8.190 nan 0.000 0.438 83 L N 5.035 126.299 121.223 0.068 0.000 2.265 83 L HA 0.506 4.853 4.340 0.011 0.000 0.288 83 L C -0.566 176.286 176.870 -0.030 0.000 1.058 83 L CA -0.430 54.349 54.840 -0.101 0.000 0.809 83 L CB 1.558 43.480 42.059 -0.227 0.000 1.179 83 L HN 0.398 nan 8.230 nan 0.000 0.429 84 V N 5.702 125.603 119.914 -0.021 0.000 2.378 84 V HA 0.314 4.440 4.120 0.011 0.000 0.288 84 V C 0.062 176.150 176.094 -0.009 0.000 1.016 84 V CA -0.476 61.821 62.300 -0.004 0.000 0.840 84 V CB 1.739 33.572 31.823 0.017 0.000 0.994 84 V HN 0.512 nan 8.190 nan 0.000 0.431 85 L N 4.773 125.996 121.223 -0.001 0.000 2.268 85 L HA 0.587 4.934 4.340 0.011 0.000 0.289 85 L C 0.741 177.623 176.870 0.021 0.000 1.064 85 L CA -0.027 54.824 54.840 0.018 0.000 0.824 85 L CB 1.074 43.159 42.059 0.043 0.000 1.202 85 L HN 0.735 nan 8.230 nan 0.000 0.433 86 A N 3.795 126.627 122.820 0.020 0.000 2.880 86 A HA 0.716 5.043 4.320 0.011 0.000 0.328 86 A C 0.507 178.113 177.584 0.036 0.000 1.440 86 A CA 0.041 52.098 52.037 0.034 0.000 1.068 86 A CB -0.133 18.883 19.000 0.026 0.000 1.163 86 A HN 0.812 nan 8.150 nan 0.000 0.510 87 G N 1.883 110.714 108.800 0.052 0.000 3.088 87 G HA2 0.373 4.339 3.960 0.011 0.000 0.620 87 G HA3 0.373 4.339 3.960 0.011 0.000 0.620 87 G C -0.831 174.102 174.900 0.055 0.000 1.375 87 G CA -0.531 44.605 45.100 0.061 0.000 1.016 87 G HN 1.284 nan 8.290 nan 0.000 0.590 88 R N 0.793 121.312 120.500 0.031 0.000 2.885 88 R HA 0.892 5.239 4.340 0.011 0.000 0.260 88 R C 0.018 176.273 176.300 -0.075 0.000 1.107 88 R CA -1.229 54.842 56.100 -0.047 0.000 0.978 88 R CB 1.477 31.674 30.300 -0.172 0.000 1.227 88 R HN 1.083 nan 8.270 nan 0.000 0.473 89 I N -1.543 118.942 120.570 -0.142 0.000 2.465 89 I HA 0.552 4.728 4.170 0.011 0.000 0.291 89 I C -1.054 174.902 176.117 -0.267 0.000 1.014 89 I CA -1.230 60.019 61.300 -0.085 0.000 1.093 89 I CB 1.868 39.886 38.000 0.031 0.000 1.267 89 I HN 0.574 nan 8.210 nan 0.000 0.431 90 H N 3.426 122.331 119.070 -0.276 0.000 2.508 90 H HA 0.599 5.161 4.556 0.011 0.000 0.344 90 H C 1.005 176.117 175.328 -0.360 0.000 1.192 90 H CA -0.053 55.721 56.048 -0.456 0.000 1.290 90 H CB 1.861 30.958 29.762 -1.108 0.000 1.571 90 H HN 0.775 nan 8.280 nan 0.000 0.555 91 A N 1.402 124.173 122.820 -0.082 0.000 1.972 91 A HA -0.226 4.101 4.320 0.011 0.000 0.219 91 A C 1.600 179.194 177.584 0.016 0.000 1.169 91 A CA 1.774 53.815 52.037 0.007 0.000 0.635 91 A CB -1.147 17.919 19.000 0.109 0.000 0.810 91 A HN 0.843 nan 8.150 nan 0.000 0.446 92 Y N -0.244 120.106 120.300 0.083 0.000 2.569 92 Y HA 0.060 4.617 4.550 0.011 0.000 0.293 92 Y C 1.405 177.304 175.900 -0.002 0.000 1.144 92 Y CA 0.857 58.969 58.100 0.021 0.000 1.321 92 Y CB -1.006 37.440 38.460 -0.023 0.000 0.982 92 Y HN 0.416 nan 8.280 nan 0.000 0.558 93 E N 0.365 120.605 120.200 0.067 0.000 2.511 93 E HA 0.149 4.505 4.350 0.011 0.000 0.196 93 E C 1.725 178.189 176.600 -0.225 0.000 1.066 93 E CA 0.531 56.947 56.400 0.026 0.000 0.871 93 E CB -0.245 29.479 29.700 0.039 0.000 0.863 93 E HN 0.742 nan 8.360 nan 0.000 0.520 94 G N 1.040 109.739 108.800 -0.168 0.000 2.175 94 G HA2 -0.264 3.703 3.960 0.011 0.000 0.244 94 G HA3 -0.264 3.703 3.960 0.011 0.000 0.244 94 G C -0.128 174.605 174.900 -0.278 0.000 0.982 94 G CA 0.195 45.161 45.100 -0.223 0.000 0.641 94 G HN 0.412 nan 8.290 nan 0.000 0.527 95 H N 0.283 119.347 119.070 -0.009 0.000 2.482 95 H HA 0.503 5.065 4.556 0.010 0.000 0.344 95 H C 0.306 175.658 175.328 0.040 0.000 1.151 95 H CA -0.122 55.913 56.048 -0.021 0.000 1.300 95 H CB 0.946 30.649 29.762 -0.099 0.000 1.494 95 H HN 0.277 nan 8.280 nan 0.000 0.542 96 D N 0.864 121.407 120.400 0.238 0.000 2.506 96 D HA -0.089 4.558 4.640 0.011 0.000 0.234 96 D C 0.960 177.341 176.300 0.136 0.000 1.143 96 D CA 0.140 54.238 54.000 0.164 0.000 0.871 96 D CB 0.755 41.669 40.800 0.190 0.000 1.190 96 D HN 0.440 nan 8.370 nan 0.000 0.459 97 L N 3.326 124.548 121.223 -0.002 0.000 2.349 97 L HA -0.176 4.171 4.340 0.011 0.000 0.220 97 L C 2.479 179.305 176.870 -0.072 0.000 1.130 97 L CA 0.915 55.709 54.840 -0.076 0.000 0.791 97 L CB -0.669 41.248 42.059 -0.236 0.000 0.918 97 L HN 0.588 nan 8.230 nan 0.000 0.444 98 R N -0.400 120.044 120.500 -0.094 0.000 2.096 98 R HA -0.215 4.131 4.340 0.011 0.000 0.235 98 R C 1.934 178.078 176.300 -0.260 0.000 1.127 98 R CA 1.727 57.701 56.100 -0.210 0.000 0.968 98 R CB -0.845 29.259 30.300 -0.326 0.000 0.861 98 R HN 0.251 nan 8.270 nan 0.000 0.440 99 Y N 1.077 121.319 120.300 -0.097 0.000 2.314 99 Y HA -0.044 4.513 4.550 0.012 0.000 0.293 99 Y C 2.517 178.361 175.900 -0.094 0.000 1.129 99 Y CA 0.892 58.920 58.100 -0.120 0.000 1.201 99 Y CB 0.040 38.422 38.460 -0.130 0.000 0.999 99 Y HN -0.149 nan 8.280 nan 0.000 0.541 100 V N -0.299 119.653 119.914 0.064 0.000 2.343 100 V HA -0.231 3.896 4.120 0.011 0.000 0.247 100 V C 2.012 178.075 176.094 -0.051 0.000 1.051 100 V CA 1.937 64.233 62.300 -0.007 0.000 1.036 100 V CB -0.699 31.120 31.823 -0.007 0.000 0.654 100 V HN 0.444 nan 8.190 nan 0.000 0.451 101 V N -2.511 117.366 119.914 -0.062 0.000 3.647 101 V HA 0.121 4.247 4.120 0.011 0.000 0.279 101 V C 2.128 178.144 176.094 -0.131 0.000 1.314 101 V CA 1.029 63.278 62.300 -0.085 0.000 1.125 101 V CB -0.927 30.855 31.823 -0.070 0.000 0.907 101 V HN 0.589 nan 8.190 nan 0.000 0.434 102 H N 2.712 121.623 119.070 -0.266 0.000 2.353 102 H HA -0.023 4.539 4.556 0.010 0.000 0.298 102 H C -0.358 174.705 175.328 -0.440 0.000 1.103 102 H CA 2.780 58.601 56.048 -0.379 0.000 1.293 102 H CB -1.224 28.234 29.762 -0.506 0.000 1.372 102 H HN 0.386 nan 8.280 nan 0.000 0.501 103 P HA -0.141 nan 4.420 nan 0.000 0.217 103 P C 1.716 178.857 177.300 -0.265 0.000 1.150 103 P CA 1.302 64.142 63.100 -0.434 0.000 0.832 103 P CB 0.100 31.716 31.700 -0.139 0.000 0.787 104 V N -0.262 119.524 119.914 -0.213 0.000 2.379 104 V HA -0.194 3.933 4.120 0.011 0.000 0.245 104 V C 2.419 178.413 176.094 -0.167 0.000 1.044 104 V CA 1.736 63.945 62.300 -0.152 0.000 1.036 104 V CB -0.876 30.876 31.823 -0.118 0.000 0.664 104 V HN 0.057 nan 8.190 nan 0.000 0.453 105 R N 0.039 120.414 120.500 -0.210 0.000 2.092 105 R HA -0.042 4.304 4.340 0.011 0.000 0.231 105 R C 2.414 178.586 176.300 -0.212 0.000 1.119 105 R CA 1.319 57.308 56.100 -0.184 0.000 0.970 105 R CB -0.511 29.692 30.300 -0.162 0.000 0.864 105 R HN 0.526 nan 8.270 nan 0.000 0.440 106 A N 1.308 123.912 122.820 -0.359 0.000 1.898 106 A HA -0.086 4.240 4.320 0.011 0.000 0.216 106 A C 2.369 179.873 177.584 -0.133 0.000 1.181 106 A CA 1.582 53.447 52.037 -0.287 0.000 0.620 106 A CB -0.599 18.142 19.000 -0.432 0.000 0.819 106 A HN 0.376 nan 8.150 nan 0.000 0.442 107 A N -0.081 122.664 122.820 -0.126 0.000 1.883 107 A HA -0.183 4.143 4.320 0.011 0.000 0.217 107 A C 2.189 179.740 177.584 -0.055 0.000 1.186 107 A CA 2.209 54.200 52.037 -0.076 0.000 0.624 107 A CB -0.467 18.490 19.000 -0.072 0.000 0.822 107 A HN 0.473 nan 8.150 nan 0.000 0.444 108 R N 0.160 120.618 120.500 -0.071 0.000 2.081 108 R HA -0.040 4.307 4.340 0.011 0.000 0.235 108 R C 2.081 178.359 176.300 -0.037 0.000 1.131 108 R CA 1.934 58.002 56.100 -0.053 0.000 0.960 108 R CB -0.817 29.444 30.300 -0.066 0.000 0.856 108 R HN 0.395 nan 8.270 nan 0.000 0.436 109 A N -0.199 122.593 122.820 -0.047 0.000 2.015 109 A HA 0.067 4.393 4.320 0.011 0.000 0.219 109 A C 2.068 179.650 177.584 -0.003 0.000 1.163 109 A CA 1.423 53.443 52.037 -0.027 0.000 0.646 109 A CB -0.619 18.360 19.000 -0.033 0.000 0.806 109 A HN 0.451 nan 8.150 nan 0.000 0.448 110 A N -2.012 120.808 122.820 0.001 0.000 2.251 110 A HA 0.439 4.766 4.320 0.011 0.000 0.209 110 A C 1.619 179.243 177.584 0.067 0.000 1.187 110 A CA 1.134 53.195 52.037 0.039 0.000 0.823 110 A CB -0.668 18.347 19.000 0.026 0.000 0.846 110 A HN 1.742 nan 8.150 nan 0.000 0.486 111 G N -2.108 106.714 108.800 0.036 0.000 2.184 111 G HA2 0.136 4.102 3.960 0.011 0.000 0.206 111 G HA3 0.136 4.102 3.960 0.011 0.000 0.206 111 G C 0.402 175.324 174.900 0.036 0.000 0.995 111 G CA -0.015 45.108 45.100 0.039 0.000 0.651 111 G HN 1.530 nan 8.290 nan 0.000 0.511 112 A N 0.425 123.261 122.820 0.028 0.000 2.491 112 A HA 0.589 4.916 4.320 0.011 0.000 0.261 112 A C 1.181 178.755 177.584 -0.017 0.000 1.101 112 A CA 0.944 52.990 52.037 0.015 0.000 0.772 112 A CB 0.237 19.239 19.000 0.002 0.000 1.043 112 A HN 0.449 nan 8.150 nan 0.000 0.501 113 Q N 1.620 121.406 119.800 -0.024 0.000 2.352 113 Q HA 0.272 4.619 4.340 0.011 0.000 0.212 113 Q C -0.451 175.495 176.000 -0.091 0.000 0.888 113 Q CA 0.669 56.441 55.803 -0.052 0.000 0.934 113 Q CB 0.525 29.238 28.738 -0.043 0.000 1.093 113 Q HN 0.808 nan 8.270 nan 0.000 0.523 114 I N 1.523 122.039 120.570 -0.090 0.000 2.499 114 I HA 0.309 4.485 4.170 0.011 0.000 0.288 114 I C -0.821 175.254 176.117 -0.069 0.000 1.048 114 I CA -0.624 60.596 61.300 -0.135 0.000 1.062 114 I CB 1.842 39.695 38.000 -0.244 0.000 1.238 114 I HN -0.094 nan 8.210 nan 0.000 0.426 115 M N 6.437 125.989 119.600 -0.080 0.000 2.149 115 M HA 0.401 4.887 4.480 0.011 0.000 0.342 115 M C -0.672 175.608 176.300 -0.032 0.000 1.068 115 M CA -0.757 54.511 55.300 -0.054 0.000 0.991 115 M CB 1.689 34.242 32.600 -0.078 0.000 1.596 115 M HN 0.156 nan 8.290 nan 0.000 0.439 116 V N 5.979 125.892 119.914 -0.002 0.000 2.318 116 V HA 0.397 4.523 4.120 0.011 0.000 0.271 116 V C -0.027 176.016 176.094 -0.084 0.000 1.030 116 V CA -0.480 61.822 62.300 0.003 0.000 0.844 116 V CB 0.866 32.721 31.823 0.052 0.000 1.015 116 V HN 0.673 nan 8.190 nan 0.000 0.460 117 L N 5.803 126.966 121.223 -0.100 0.000 2.272 117 L HA 0.641 4.988 4.340 0.011 0.000 0.289 117 L C 0.563 177.263 176.870 -0.284 0.000 1.032 117 L CA -0.200 54.542 54.840 -0.163 0.000 0.810 117 L CB 1.580 43.580 42.059 -0.098 0.000 1.205 117 L HN 0.708 nan 8.230 nan 0.000 0.422 118 T N 0.213 114.488 114.554 -0.464 0.000 2.942 118 T HA 0.678 5.035 4.350 0.011 0.000 0.289 118 T C -0.578 173.762 174.700 -0.601 0.000 1.044 118 T CA -0.813 60.809 62.100 -0.798 0.000 1.023 118 T CB 2.294 70.089 68.868 -1.787 0.000 1.123 118 T HN 0.832 nan 8.240 nan 0.000 0.512 119 N N -0.573 117.880 118.700 -0.411 0.000 3.185 119 N HA 0.486 5.233 4.740 0.011 0.000 0.238 119 N C -1.511 174.219 175.510 0.367 0.000 1.451 119 N CA -1.308 51.736 53.050 -0.009 0.000 0.888 119 N CB 1.481 39.946 38.487 -0.036 0.000 1.413 119 N HN 0.938 nan 8.380 nan 0.000 0.511 120 A N 0.009 123.048 122.820 0.365 0.000 2.303 120 A HA 0.882 5.209 4.320 0.011 0.000 0.317 120 A C -0.425 177.327 177.584 0.280 0.000 1.149 120 A CA -0.088 52.154 52.037 0.342 0.000 0.822 120 A CB 0.834 20.005 19.000 0.285 0.000 1.131 120 A HN 1.036 nan 8.150 nan 0.000 0.493 121 A N 0.802 123.769 122.820 0.245 0.000 2.604 121 A HA 0.753 5.080 4.320 0.011 0.000 0.295 121 A C -0.019 177.659 177.584 0.157 0.000 1.067 121 A CA -0.032 52.136 52.037 0.219 0.000 0.683 121 A CB 0.946 20.124 19.000 0.297 0.000 1.281 121 A HN 1.926 nan 8.150 nan 0.000 0.407 122 G N -0.082 108.789 108.800 0.118 0.000 2.395 122 G HA2 0.556 4.522 3.960 0.011 0.000 0.283 122 G HA3 0.556 4.522 3.960 0.011 0.000 0.283 122 G C 0.278 175.221 174.900 0.072 0.000 1.178 122 G CA 0.194 45.352 45.100 0.097 0.000 0.837 122 G HN 1.302 nan 8.290 nan 0.000 0.518 123 G N 0.109 108.946 108.800 0.063 0.000 2.356 123 G HA2 0.457 4.423 3.960 0.011 0.000 0.298 123 G HA3 0.457 4.423 3.960 0.011 0.000 0.298 123 G C 0.363 175.283 174.900 0.034 0.000 1.145 123 G CA -0.496 44.634 45.100 0.050 0.000 0.850 123 G HN 0.438 nan 8.290 nan 0.000 0.487 124 L N 1.178 122.416 121.223 0.026 0.000 2.609 124 L HA 0.351 4.698 4.340 0.011 0.000 0.230 124 L C 1.741 178.621 176.870 0.016 0.000 1.064 124 L CA 0.103 54.953 54.840 0.016 0.000 0.873 124 L CB -0.027 42.036 42.059 0.006 0.000 1.139 124 L HN 0.431 nan 8.230 nan 0.000 0.490 125 R N 0.696 121.207 120.500 0.019 0.000 2.438 125 R HA 0.273 4.620 4.340 0.011 0.000 0.287 125 R C 1.297 177.607 176.300 0.017 0.000 1.077 125 R CA 0.504 56.614 56.100 0.017 0.000 1.034 125 R CB 1.271 31.582 30.300 0.018 0.000 0.993 125 R HN 0.188 nan 8.270 nan 0.000 0.459 126 A N 3.728 126.557 122.820 0.014 0.000 1.958 126 A HA -0.265 4.061 4.320 0.011 0.000 0.221 126 A C 1.418 179.010 177.584 0.014 0.000 1.178 126 A CA 2.159 54.204 52.037 0.013 0.000 0.642 126 A CB -0.461 18.545 19.000 0.010 0.000 0.816 126 A HN 0.939 nan 8.150 nan 0.000 0.453 127 D N -0.383 120.026 120.400 0.015 0.000 2.317 127 D HA 0.022 4.669 4.640 0.011 0.000 0.211 127 D C 0.670 176.981 176.300 0.018 0.000 0.966 127 D CA 0.205 54.214 54.000 0.015 0.000 0.876 127 D CB -0.633 40.176 40.800 0.015 0.000 0.927 127 D HN 0.450 nan 8.370 nan 0.000 0.519 128 L N 0.704 121.940 121.223 0.021 0.000 2.380 128 L HA 0.245 4.591 4.340 0.011 0.000 0.273 128 L C 0.502 177.386 176.870 0.023 0.000 1.138 128 L CA -0.080 54.776 54.840 0.026 0.000 0.832 128 L CB 0.621 42.700 42.059 0.034 0.000 1.124 128 L HN -0.058 nan 8.230 nan 0.000 0.454 129 Q N 1.590 121.403 119.800 0.022 0.000 2.387 129 Q HA 0.457 4.803 4.340 0.011 0.000 0.273 129 Q C -0.919 175.091 176.000 0.018 0.000 1.089 129 Q CA -1.068 54.745 55.803 0.017 0.000 0.824 129 Q CB 2.915 31.660 28.738 0.011 0.000 1.367 129 Q HN 0.330 nan 8.270 nan 0.000 0.443 130 V N 1.315 121.237 119.914 0.014 0.000 2.694 130 V HA 0.148 4.274 4.120 0.011 0.000 0.306 130 V C 1.268 177.361 176.094 -0.002 0.000 1.054 130 V CA 1.899 64.205 62.300 0.011 0.000 1.161 130 V CB 0.306 32.133 31.823 0.007 0.000 0.916 130 V HN 1.127 nan 8.190 nan 0.000 0.490 131 G N 3.275 112.068 108.800 -0.011 0.000 2.176 131 G HA2 -0.247 3.720 3.960 0.011 0.000 0.253 131 G HA3 -0.247 3.720 3.960 0.011 0.000 0.253 131 G C 0.206 175.088 174.900 -0.030 0.000 0.979 131 G CA 0.350 45.428 45.100 -0.036 0.000 0.641 131 G HN 0.766 nan 8.290 nan 0.000 0.530 132 Q N 1.386 121.185 119.800 -0.002 0.000 2.278 132 Q HA 0.505 4.851 4.340 0.011 0.000 0.257 132 Q C -2.388 173.633 176.000 0.036 0.000 0.928 132 Q CA -2.138 53.673 55.803 0.013 0.000 0.932 132 Q CB 2.008 30.759 28.738 0.023 0.000 1.221 132 Q HN 0.288 nan 8.270 nan 0.000 0.434 133 P HA 0.146 nan 4.420 nan 0.000 0.284 133 P C -1.109 176.251 177.300 0.100 0.000 1.253 133 P CA -0.278 62.884 63.100 0.103 0.000 0.800 133 P CB 1.354 33.120 31.700 0.110 0.000 0.961 134 V N 4.349 124.335 119.914 0.120 0.000 2.577 134 V HA 0.272 4.398 4.120 0.011 0.000 0.303 134 V C 0.486 176.619 176.094 0.064 0.000 1.042 134 V CA -0.854 61.494 62.300 0.081 0.000 0.872 134 V CB 1.849 33.717 31.823 0.075 0.000 0.998 134 V HN 0.409 nan 8.190 nan 0.000 0.423 135 L N 5.015 126.264 121.223 0.043 0.000 2.416 135 L HA 0.414 4.760 4.340 0.011 0.000 0.272 135 L C -0.115 176.730 176.870 -0.042 0.000 1.161 135 L CA -0.087 54.763 54.840 0.017 0.000 0.845 135 L CB 0.732 42.810 42.059 0.031 0.000 1.119 135 L HN 0.485 nan 8.230 nan 0.000 0.464 136 I N 2.420 122.913 120.570 -0.128 0.000 2.337 136 I HA -0.006 4.170 4.170 0.011 0.000 0.291 136 I C 1.265 177.178 176.117 -0.340 0.000 1.046 136 I CA 0.133 61.246 61.300 -0.311 0.000 1.324 136 I CB 1.457 39.084 38.000 -0.622 0.000 1.409 136 I HN 0.788 nan 8.210 nan 0.000 0.494 137 S N 3.154 118.729 115.700 -0.209 0.000 2.478 137 S HA 0.104 4.580 4.470 0.011 0.000 0.222 137 S C 0.381 174.937 174.600 -0.072 0.000 1.008 137 S CA 0.111 58.256 58.200 -0.092 0.000 0.928 137 S CB 0.232 63.414 63.200 -0.030 0.000 0.781 137 S HN 0.738 nan 8.310 nan 0.000 0.518 138 D N -0.444 119.845 120.400 -0.184 0.000 2.764 138 D HA 0.256 4.902 4.640 0.011 0.000 0.293 138 D C -1.600 174.699 176.300 -0.003 0.000 1.287 138 D CA -0.486 53.501 54.000 -0.021 0.000 0.768 138 D CB 1.093 41.911 40.800 0.030 0.000 1.288 138 D HN 0.497 nan 8.370 nan 0.000 0.426 139 H N -0.739 118.423 119.070 0.154 0.000 2.946 139 H HA 0.703 5.265 4.556 0.010 0.000 0.365 139 H C -1.065 174.329 175.328 0.109 0.000 1.197 139 H CA -1.052 55.090 56.048 0.157 0.000 1.131 139 H CB 1.442 31.388 29.762 0.307 0.000 1.849 139 H HN 0.193 nan 8.280 nan 0.000 0.555 140 L N 2.655 124.056 121.223 0.297 0.000 2.318 140 L HA 0.185 4.532 4.340 0.011 0.000 0.277 140 L C -0.027 176.875 176.870 0.055 0.000 1.008 140 L CA -0.859 54.079 54.840 0.164 0.000 0.846 140 L CB 1.297 43.385 42.059 0.049 0.000 1.220 140 L HN 0.589 nan 8.230 nan 0.000 0.423 141 N N 4.842 123.585 118.700 0.073 0.000 2.415 141 N HA 0.179 4.926 4.740 0.011 0.000 0.250 141 N C -0.118 175.370 175.510 -0.036 0.000 1.127 141 N CA -0.034 52.965 53.050 -0.085 0.000 0.945 141 N CB 0.679 39.147 38.487 -0.032 0.000 1.196 141 N HN 0.606 nan 8.380 nan 0.000 0.499 142 L N 2.741 123.923 121.223 -0.068 0.000 2.984 142 L HA 0.164 4.511 4.340 0.011 0.000 0.246 142 L C 1.483 178.340 176.870 -0.022 0.000 1.268 142 L CA -0.077 54.743 54.840 -0.034 0.000 1.054 142 L CB -0.109 41.923 42.059 -0.045 0.000 1.393 142 L HN 0.512 nan 8.230 nan 0.000 0.532 143 T N -3.912 110.634 114.554 -0.014 0.000 3.060 143 T HA 0.244 4.600 4.350 0.011 0.000 0.249 143 T C 1.311 176.055 174.700 0.074 0.000 1.079 143 T CA 0.443 62.564 62.100 0.036 0.000 1.013 143 T CB 0.422 69.335 68.868 0.076 0.000 0.975 143 T HN 0.299 nan 8.240 nan 0.000 0.518 144 A N 0.776 123.635 122.820 0.064 0.000 2.847 144 A HA -0.190 4.136 4.320 0.011 0.000 0.263 144 A C 0.511 178.146 177.584 0.085 0.000 1.391 144 A CA 1.318 53.394 52.037 0.066 0.000 0.866 144 A CB -2.247 16.783 19.000 0.050 0.000 1.057 144 A HN 0.730 nan 8.150 nan 0.000 0.673 145 R N -1.500 119.085 120.500 0.141 0.000 2.885 145 R HA 0.863 5.210 4.340 0.011 0.000 0.260 145 R C -0.361 176.058 176.300 0.198 0.000 1.107 145 R CA 0.029 56.213 56.100 0.139 0.000 0.978 145 R CB 1.813 32.178 30.300 0.108 0.000 1.227 145 R HN 0.706 nan 8.270 nan 0.000 0.473 146 S N -0.128 115.602 115.700 0.050 0.000 2.537 146 S HA 0.365 4.841 4.470 0.011 0.000 0.271 146 S C -2.427 172.104 174.600 -0.115 0.000 1.148 146 S CA -1.180 57.051 58.200 0.052 0.000 0.868 146 S CB 1.853 65.087 63.200 0.056 0.000 1.115 146 S HN 0.520 nan 8.310 nan 0.000 0.461 147 P HA 0.240 nan 4.420 nan 0.000 0.249 147 P C -0.249 176.994 177.300 -0.094 0.000 1.229 147 P CA 0.091 63.102 63.100 -0.148 0.000 0.788 147 P CB 0.005 31.642 31.700 -0.104 0.000 1.072 148 L N 0.208 121.391 121.223 -0.067 0.000 2.325 148 L HA 0.441 4.788 4.340 0.011 0.000 0.279 148 L C 0.001 176.821 176.870 -0.084 0.000 1.054 148 L CA -0.998 53.795 54.840 -0.078 0.000 0.804 148 L CB 1.921 43.936 42.059 -0.074 0.000 1.200 148 L HN -0.332 nan 8.230 nan 0.000 0.436 149 V N 1.576 121.431 119.914 -0.097 0.000 2.588 149 V HA 0.880 5.006 4.120 0.011 0.000 0.304 149 V C 0.418 176.444 176.094 -0.113 0.000 1.042 149 V CA -0.168 62.079 62.300 -0.089 0.000 0.877 149 V CB 1.129 32.907 31.823 -0.074 0.000 0.996 149 V HN 1.069 nan 8.190 nan 0.000 0.425 150 G N 3.540 112.273 108.800 -0.111 0.000 2.660 150 G HA2 0.128 4.095 3.960 0.011 0.000 0.247 150 G HA3 0.128 4.095 3.960 0.011 0.000 0.247 150 G C 0.389 175.124 174.900 -0.275 0.000 1.328 150 G CA -0.332 44.687 45.100 -0.136 0.000 0.884 150 G HN 1.633 nan 8.290 nan 0.000 0.531 151 G N -0.239 108.357 108.800 -0.341 0.000 2.991 151 G HA2 0.414 4.380 3.960 0.011 0.000 0.262 151 G HA3 0.414 4.380 3.960 0.011 0.000 0.262 151 G C 0.340 174.562 174.900 -1.130 0.000 0.765 151 G CA 0.800 45.386 45.100 -0.857 0.000 2.051 151 G HN 0.715 nan 8.290 nan 0.000 0.602 152 E N 1.262 120.947 120.200 -0.858 0.000 2.261 152 E HA 0.259 4.616 4.350 0.011 0.000 0.239 152 E C -0.552 175.768 176.600 -0.466 0.000 0.991 152 E CA -0.807 55.282 56.400 -0.519 0.000 0.847 152 E CB 0.128 29.670 29.700 -0.263 0.000 1.223 152 E HN 0.246 nan 8.360 nan 0.000 0.446 153 F N 2.950 122.895 119.950 -0.008 0.000 2.619 153 F HA 0.144 4.669 4.527 -0.004 0.000 0.350 153 F C 0.080 175.874 175.800 -0.009 0.000 1.259 153 F CA -0.557 57.440 58.000 -0.006 0.000 1.204 153 F CB 0.020 39.017 39.000 -0.005 0.000 1.556 153 F HN 0.016 nan 8.300 nan 0.000 0.650 154 V N 1.712 121.681 119.914 0.092 0.000 2.498 154 V HA 0.080 4.206 4.120 0.011 0.000 0.279 154 V C 0.149 176.273 176.094 0.050 0.000 1.048 154 V CA -0.883 61.445 62.300 0.047 0.000 0.967 154 V CB 1.372 33.198 31.823 0.005 0.000 0.988 154 V HN 0.517 nan 8.190 nan 0.000 0.473 155 D N 3.806 124.224 120.400 0.030 0.000 2.350 155 D HA 0.265 4.911 4.640 0.011 0.000 0.249 155 D C 0.306 176.597 176.300 -0.014 0.000 1.119 155 D CA -0.075 53.933 54.000 0.014 0.000 0.886 155 D CB 0.863 41.666 40.800 0.005 0.000 1.195 155 D HN 0.481 nan 8.370 nan 0.000 0.437 156 L N 3.316 124.527 121.223 -0.020 0.000 3.017 156 L HA 0.218 4.564 4.340 0.011 0.000 0.255 156 L C 0.181 177.012 176.870 -0.065 0.000 1.247 156 L CA -0.325 54.479 54.840 -0.060 0.000 1.038 156 L CB 0.294 42.316 42.059 -0.062 0.000 1.380 156 L HN 0.410 nan 8.230 nan 0.000 0.548 157 T N -0.014 114.515 114.554 -0.041 0.000 2.869 157 T HA 0.078 4.435 4.350 0.011 0.000 0.295 157 T C 0.325 175.001 174.700 -0.040 0.000 0.987 157 T CA -0.129 61.953 62.100 -0.031 0.000 1.109 157 T CB 0.751 69.608 68.868 -0.018 0.000 0.932 157 T HN 0.251 nan 8.240 nan 0.000 0.518 158 D N 0.987 121.373 120.400 -0.025 0.000 2.772 158 D HA -0.217 4.429 4.640 0.011 0.000 0.233 158 D C 1.252 177.514 176.300 -0.064 0.000 1.143 158 D CA 0.794 54.782 54.000 -0.020 0.000 0.700 158 D CB -1.103 39.682 40.800 -0.023 0.000 1.076 158 D HN 0.702 nan 8.370 nan 0.000 0.430 159 A N -0.812 121.942 122.820 -0.112 0.000 1.940 159 A HA -0.175 4.152 4.320 0.011 0.000 0.219 159 A C 0.820 178.154 177.584 -0.418 0.000 1.176 159 A CA 1.125 52.989 52.037 -0.288 0.000 0.631 159 A CB -0.221 18.526 19.000 -0.421 0.000 0.814 159 A HN 0.359 nan 8.150 nan 0.000 0.446 160 Y N 0.510 120.762 120.300 -0.079 0.000 2.595 160 Y HA 0.405 4.962 4.550 0.012 0.000 0.336 160 Y C 0.934 176.800 175.900 -0.058 0.000 0.996 160 Y CA -0.522 57.541 58.100 -0.062 0.000 1.260 160 Y CB 0.652 39.085 38.460 -0.045 0.000 1.108 160 Y HN 0.132 nan 8.280 nan 0.000 0.509 161 S N 5.015 120.711 115.700 -0.007 0.000 3.074 161 S HA -0.072 4.405 4.470 0.011 0.000 0.359 161 S C -1.480 173.122 174.600 0.003 0.000 1.207 161 S CA -0.789 57.393 58.200 -0.030 0.000 1.061 161 S CB 0.478 63.625 63.200 -0.089 0.000 0.769 161 S HN 0.458 nan 8.310 nan 0.000 0.512 162 P HA -0.056 nan 4.420 nan 0.000 0.220 162 P C 1.746 179.049 177.300 0.006 0.000 1.148 162 P CA 0.403 63.512 63.100 0.015 0.000 0.803 162 P CB 0.127 31.833 31.700 0.010 0.000 0.782 163 R N 0.096 120.587 120.500 -0.015 0.000 2.080 163 R HA -0.086 4.261 4.340 0.011 0.000 0.236 163 R C 2.095 178.383 176.300 -0.021 0.000 1.137 163 R CA 1.498 57.584 56.100 -0.023 0.000 0.943 163 R CB -1.205 29.065 30.300 -0.050 0.000 0.846 163 R HN 0.238 nan 8.270 nan 0.000 0.431 164 L N -0.157 121.031 121.223 -0.058 0.000 2.141 164 L HA -0.113 4.234 4.340 0.011 0.000 0.209 164 L C 2.630 179.536 176.870 0.061 0.000 1.094 164 L CA 1.162 55.970 54.840 -0.055 0.000 0.763 164 L CB -0.337 41.616 42.059 -0.177 0.000 0.908 164 L HN 0.137 nan 8.230 nan 0.000 0.437 165 R N -0.399 120.130 120.500 0.049 0.000 2.115 165 R HA -0.127 4.219 4.340 0.011 0.000 0.230 165 R C 2.319 178.658 176.300 0.066 0.000 1.111 165 R CA 0.749 56.889 56.100 0.066 0.000 0.976 165 R CB -0.119 30.212 30.300 0.053 0.000 0.870 165 R HN 0.224 nan 8.270 nan 0.000 0.445 166 E N 0.858 121.090 120.200 0.053 0.000 2.072 166 E HA -0.146 4.211 4.350 0.011 0.000 0.191 166 E C 1.947 178.590 176.600 0.070 0.000 0.985 166 E CA 1.123 57.553 56.400 0.051 0.000 0.801 166 E CB 0.015 29.737 29.700 0.037 0.000 0.750 166 E HN 0.317 nan 8.360 nan 0.000 0.452 167 L N 0.133 121.415 121.223 0.098 0.000 2.046 167 L HA -0.163 4.184 4.340 0.011 0.000 0.208 167 L C 2.629 179.578 176.870 0.132 0.000 1.077 167 L CA 1.105 56.027 54.840 0.137 0.000 0.747 167 L CB -0.544 41.655 42.059 0.233 0.000 0.896 167 L HN 0.064 nan 8.230 nan 0.000 0.432 168 A N 0.144 123.051 122.820 0.144 0.000 1.908 168 A HA -0.215 4.112 4.320 0.011 0.000 0.218 168 A C 2.388 180.017 177.584 0.075 0.000 1.181 168 A CA 1.519 53.624 52.037 0.113 0.000 0.627 168 A CB -0.499 18.573 19.000 0.120 0.000 0.818 168 A HN 0.320 nan 8.150 nan 0.000 0.445 169 R N -0.703 119.837 120.500 0.067 0.000 2.189 169 R HA -0.104 4.242 4.340 0.011 0.000 0.223 169 R C 2.250 178.577 176.300 0.044 0.000 1.092 169 R CA 1.306 57.436 56.100 0.050 0.000 0.989 169 R CB -0.220 30.107 30.300 0.044 0.000 0.876 169 R HN 0.697 nan 8.270 nan 0.000 0.457 170 Q N -0.596 119.234 119.800 0.050 0.000 2.224 170 Q HA -0.093 4.253 4.340 0.011 0.000 0.203 170 Q C 2.059 178.081 176.000 0.035 0.000 0.970 170 Q CA 1.372 57.200 55.803 0.042 0.000 0.865 170 Q CB 0.091 28.858 28.738 0.049 0.000 0.922 170 Q HN 0.154 nan 8.270 nan 0.000 0.445 171 S N 0.265 115.988 115.700 0.038 0.000 2.362 171 S HA -0.097 4.379 4.470 0.011 0.000 0.221 171 S C 0.367 174.983 174.600 0.026 0.000 1.032 171 S CA 0.861 59.077 58.200 0.027 0.000 0.973 171 S CB 0.288 63.502 63.200 0.024 0.000 0.849 171 S HN 0.241 nan 8.310 nan 0.000 0.465 172 D N -0.038 120.381 120.400 0.032 0.000 2.330 172 D HA 0.407 5.053 4.640 0.011 0.000 0.249 172 D C -2.474 173.844 176.300 0.031 0.000 1.306 172 D CA -2.023 51.994 54.000 0.029 0.000 0.956 172 D CB 1.640 42.459 40.800 0.031 0.000 1.261 172 D HN 0.002 nan 8.370 nan 0.000 0.544 173 P HA -0.090 nan 4.420 nan 0.000 0.226 173 P C 0.686 178.000 177.300 0.024 0.000 1.146 173 P CA 1.032 64.147 63.100 0.025 0.000 0.773 173 P CB 0.270 31.983 31.700 0.021 0.000 0.772 174 Q N -1.268 118.546 119.800 0.024 0.000 2.319 174 Q HA 0.155 4.502 4.340 0.011 0.000 0.202 174 Q C 0.262 176.277 176.000 0.026 0.000 0.896 174 Q CA -0.267 55.549 55.803 0.022 0.000 0.942 174 Q CB 0.017 28.766 28.738 0.018 0.000 1.083 174 Q HN 0.325 nan 8.270 nan 0.000 0.510 175 L N 1.617 122.859 121.223 0.032 0.000 2.462 175 L HA 0.119 4.465 4.340 0.011 0.000 0.272 175 L C 0.328 177.219 176.870 0.034 0.000 1.166 175 L CA -0.501 54.362 54.840 0.038 0.000 0.880 175 L CB 0.403 42.490 42.059 0.047 0.000 1.142 175 L HN 0.103 nan 8.230 nan 0.000 0.473 176 A N 4.746 127.586 122.820 0.034 0.000 2.271 176 A HA 0.597 4.924 4.320 0.011 0.000 0.288 176 A C -0.225 177.377 177.584 0.030 0.000 1.094 176 A CA -0.480 51.575 52.037 0.030 0.000 0.828 176 A CB 0.686 19.704 19.000 0.029 0.000 1.091 176 A HN 0.772 nan 8.150 nan 0.000 0.493 177 E N -1.008 119.205 120.200 0.022 0.000 2.320 177 E HA 0.680 5.036 4.350 0.011 0.000 0.264 177 E C -0.276 176.330 176.600 0.010 0.000 0.923 177 E CA -0.807 55.600 56.400 0.012 0.000 0.796 177 E CB 2.411 32.115 29.700 0.008 0.000 1.262 177 E HN 0.970 nan 8.360 nan 0.000 0.428 178 G N -0.267 108.531 108.800 -0.003 0.000 2.579 178 G HA2 0.354 4.320 3.960 0.011 0.000 0.292 178 G HA3 0.354 4.320 3.960 0.011 0.000 0.292 178 G C -1.458 173.439 174.900 -0.005 0.000 1.484 178 G CA -0.676 44.428 45.100 0.007 0.000 0.813 178 G HN 0.281 nan 8.290 nan 0.000 0.515 179 V N 1.161 121.082 119.914 0.011 0.000 2.488 179 V HA 0.335 4.462 4.120 0.011 0.000 0.277 179 V C -0.345 175.790 176.094 0.069 0.000 1.046 179 V CA -0.396 61.918 62.300 0.023 0.000 0.986 179 V CB 0.916 32.754 31.823 0.025 0.000 0.989 179 V HN 0.659 nan 8.190 nan 0.000 0.475 180 Y N 4.559 124.823 120.300 -0.059 0.000 2.326 180 Y HA 0.628 5.184 4.550 0.010 0.000 0.337 180 Y C 0.287 176.186 175.900 -0.002 0.000 1.023 180 Y CA -0.715 57.362 58.100 -0.038 0.000 1.143 180 Y CB 1.052 39.467 38.460 -0.075 0.000 1.183 180 Y HN 0.686 nan 8.280 nan 0.000 0.485 181 A N 4.936 127.437 122.820 -0.533 0.000 2.249 181 A HA 0.600 4.927 4.320 0.011 0.000 0.314 181 A C 0.137 177.284 177.584 -0.728 0.000 1.290 181 A CA -0.160 51.618 52.037 -0.432 0.000 0.893 181 A CB -0.209 18.635 19.000 -0.260 0.000 1.165 181 A HN 1.055 nan 8.150 nan 0.000 0.530 182 G N 2.089 110.621 108.800 -0.447 0.000 2.329 182 G HA2 0.524 4.490 3.960 0.011 0.000 0.309 182 G HA3 0.524 4.490 3.960 0.011 0.000 0.309 182 G C -0.666 174.107 174.900 -0.210 0.000 1.110 182 G CA -0.135 44.778 45.100 -0.313 0.000 0.923 182 G HN 0.492 nan 8.290 nan 0.000 0.430 183 L N 3.355 124.468 121.223 -0.183 0.000 2.313 183 L HA 0.513 4.860 4.340 0.011 0.000 0.268 183 L C -1.283 175.539 176.870 -0.079 0.000 1.010 183 L CA -2.051 52.711 54.840 -0.130 0.000 0.814 183 L CB 2.244 44.208 42.059 -0.157 0.000 1.304 183 L HN 0.256 nan 8.230 nan 0.000 0.441 184 P HA 0.035 nan 4.420 nan 0.000 0.214 184 P C 0.254 177.558 177.300 0.007 0.000 1.162 184 P CA 1.319 64.429 63.100 0.016 0.000 0.879 184 P CB 0.074 31.793 31.700 0.031 0.000 0.786 185 G N -0.901 107.772 108.800 -0.212 0.000 2.693 185 G HA2 -0.160 3.807 3.960 0.011 0.000 0.226 185 G HA3 -0.160 3.807 3.960 0.011 0.000 0.226 185 G C -2.006 172.717 174.900 -0.294 0.000 1.354 185 G CA 0.019 44.879 45.100 -0.400 0.000 0.873 185 G HN 0.145 nan 8.290 nan 0.000 0.562 186 P HA 0.097 nan 4.420 nan 0.000 0.255 186 P C 0.605 177.601 177.300 -0.506 0.000 1.248 186 P CA 0.835 63.500 63.100 -0.725 0.000 0.807 186 P CB -0.189 30.894 31.700 -1.029 0.000 1.150 187 H N -0.856 118.082 119.070 -0.219 0.000 2.690 187 H HA 0.131 4.693 4.556 0.011 0.000 0.365 187 H C -0.456 174.797 175.328 -0.125 0.000 1.142 187 H CA -0.313 55.680 56.048 -0.092 0.000 1.417 187 H CB -0.103 29.634 29.762 -0.041 0.000 1.446 187 H HN -0.060 nan 8.280 nan 0.000 0.599 188 Y N 0.657 120.940 120.300 -0.028 0.000 2.295 188 Y HA 0.102 4.659 4.550 0.011 0.000 0.331 188 Y C 0.752 176.680 175.900 0.046 0.000 1.311 188 Y CA -0.361 57.712 58.100 -0.045 0.000 1.430 188 Y CB 0.550 38.988 38.460 -0.036 0.000 1.339 188 Y HN 0.655 nan 8.280 nan 0.000 0.552 189 E N -0.418 119.871 120.200 0.149 0.000 2.345 189 E HA 0.267 4.623 4.350 0.011 0.000 0.259 189 E C -0.237 176.427 176.600 0.106 0.000 1.117 189 E CA -0.540 55.928 56.400 0.114 0.000 0.913 189 E CB 0.301 30.029 29.700 0.047 0.000 1.057 189 E HN 0.545 nan 8.360 nan 0.000 0.432 190 T N -1.953 112.647 114.554 0.076 0.000 2.899 190 T HA 0.279 4.635 4.350 0.011 0.000 0.284 190 T C -1.941 172.780 174.700 0.035 0.000 1.004 190 T CA -1.893 60.235 62.100 0.048 0.000 1.043 190 T CB 1.196 70.082 68.868 0.031 0.000 1.013 190 T HN 0.078 nan 8.240 nan 0.000 0.518 191 P HA -0.030 nan 4.420 nan 0.000 0.216 191 P C 1.628 178.937 177.300 0.015 0.000 1.150 191 P CA 1.388 64.499 63.100 0.018 0.000 0.837 191 P CB -0.243 31.465 31.700 0.013 0.000 0.786 192 A N -0.067 122.760 122.820 0.013 0.000 1.902 192 A HA -0.230 4.096 4.320 0.011 0.000 0.217 192 A C 2.120 179.711 177.584 0.011 0.000 1.181 192 A CA 1.634 53.677 52.037 0.010 0.000 0.623 192 A CB -1.173 17.832 19.000 0.008 0.000 0.818 192 A HN 0.181 nan 8.150 nan 0.000 0.443 193 E N -0.398 119.811 120.200 0.016 0.000 2.110 193 E HA -0.137 4.220 4.350 0.011 0.000 0.193 193 E C 1.780 178.384 176.600 0.006 0.000 0.988 193 E CA 0.915 57.324 56.400 0.014 0.000 0.804 193 E CB -0.161 29.554 29.700 0.026 0.000 0.745 193 E HN 0.516 nan 8.360 nan 0.000 0.458 194 I N 0.985 121.561 120.570 0.010 0.000 2.315 194 I HA -0.210 3.966 4.170 0.011 0.000 0.248 194 I C 2.210 178.328 176.117 0.002 0.000 1.117 194 I CA 1.325 62.628 61.300 0.005 0.000 1.404 194 I CB -0.799 37.209 38.000 0.013 0.000 1.071 194 I HN 0.101 nan 8.210 nan 0.000 0.419 195 R N 0.047 120.550 120.500 0.005 0.000 2.092 195 R HA -0.156 4.190 4.340 0.011 0.000 0.231 195 R C 2.269 178.570 176.300 0.002 0.000 1.119 195 R CA 1.270 57.373 56.100 0.004 0.000 0.970 195 R CB -0.361 29.942 30.300 0.005 0.000 0.864 195 R HN 0.362 nan 8.270 nan 0.000 0.440 196 M N 0.993 120.593 119.600 0.001 0.000 2.086 196 M HA -0.171 4.315 4.480 0.011 0.000 0.261 196 M C 1.896 178.193 176.300 -0.004 0.000 1.067 196 M CA 1.733 57.033 55.300 0.000 0.000 1.116 196 M CB -0.057 32.544 32.600 0.001 0.000 1.348 196 M HN 0.116 nan 8.290 nan 0.000 0.407 197 L N -0.025 121.192 121.223 -0.010 0.000 2.131 197 L HA -0.232 4.115 4.340 0.011 0.000 0.210 197 L C 2.545 179.407 176.870 -0.012 0.000 1.092 197 L CA 1.391 56.220 54.840 -0.019 0.000 0.759 197 L CB -0.803 41.236 42.059 -0.034 0.000 0.903 197 L HN 0.476 nan 8.230 nan 0.000 0.435 198 Q N -0.572 119.225 119.800 -0.007 0.000 2.050 198 Q HA -0.171 4.175 4.340 0.011 0.000 0.202 198 Q C 2.216 178.216 176.000 0.000 0.000 0.980 198 Q CA 2.058 57.860 55.803 -0.002 0.000 0.840 198 Q CB -0.206 28.533 28.738 0.001 0.000 0.898 198 Q HN 0.447 nan 8.270 nan 0.000 0.424 199 T N 1.503 116.058 114.554 0.001 0.000 2.759 199 T HA -0.110 4.246 4.350 0.011 0.000 0.269 199 T C 1.624 176.326 174.700 0.003 0.000 1.042 199 T CA 0.919 63.021 62.100 0.002 0.000 1.140 199 T CB -0.114 68.756 68.868 0.003 0.000 0.864 199 T HN 0.208 nan 8.240 nan 0.000 0.455 200 L N 0.174 121.398 121.223 0.001 0.000 2.610 200 L HA 0.239 4.586 4.340 0.011 0.000 0.232 200 L C 1.903 178.776 176.870 0.005 0.000 1.149 200 L CA 0.470 55.312 54.840 0.003 0.000 0.872 200 L CB -0.455 41.604 42.059 0.000 0.000 0.992 200 L HN 0.498 nan 8.230 nan 0.000 0.447 201 G N -0.055 108.747 108.800 0.003 0.000 2.134 201 G HA2 -0.185 3.781 3.960 0.011 0.000 0.209 201 G HA3 -0.185 3.781 3.960 0.011 0.000 0.209 201 G C 0.248 175.150 174.900 0.004 0.000 0.993 201 G CA -0.119 44.985 45.100 0.006 0.000 0.669 201 G HN 0.466 nan 8.290 nan 0.000 0.519 202 A N -0.227 122.590 122.820 -0.005 0.000 2.316 202 A HA 0.683 5.009 4.320 0.011 0.000 0.284 202 A C 0.869 178.449 177.584 -0.007 0.000 1.115 202 A CA 0.441 52.469 52.037 -0.015 0.000 0.812 202 A CB 0.588 19.561 19.000 -0.046 0.000 1.064 202 A HN 0.136 nan 8.150 nan 0.000 0.489 203 D N 0.439 120.840 120.400 0.002 0.000 2.469 203 D HA 0.219 4.866 4.640 0.011 0.000 0.240 203 D C -0.130 176.184 176.300 0.023 0.000 1.087 203 D CA 0.739 54.748 54.000 0.015 0.000 0.876 203 D CB 0.384 41.198 40.800 0.023 0.000 1.160 203 D HN 0.446 nan 8.370 nan 0.000 0.497 204 L N 0.631 121.866 121.223 0.020 0.000 2.388 204 L HA 0.557 4.903 4.340 0.011 0.000 0.264 204 L C -0.903 175.910 176.870 -0.096 0.000 0.998 204 L CA -1.001 53.862 54.840 0.039 0.000 0.817 204 L CB 3.419 45.583 42.059 0.174 0.000 1.338 204 L HN -0.316 nan 8.230 nan 0.000 0.414 205 V N 1.061 120.913 119.914 -0.105 0.000 2.577 205 V HA 0.966 5.093 4.120 0.011 0.000 0.303 205 V C -0.334 175.632 176.094 -0.214 0.000 1.042 205 V CA 0.199 62.355 62.300 -0.241 0.000 0.872 205 V CB 1.633 33.378 31.823 -0.129 0.000 0.998 205 V HN 0.850 nan 8.190 nan 0.000 0.423 206 G N 4.619 113.168 108.800 -0.419 0.000 2.866 206 G HA2 0.569 4.535 3.960 0.011 0.000 0.289 206 G HA3 0.569 4.535 3.960 0.011 0.000 0.289 206 G C -0.638 174.209 174.900 -0.089 0.000 1.396 206 G CA -0.678 44.365 45.100 -0.095 0.000 0.848 206 G HN 0.661 nan 8.290 nan 0.000 0.515 207 M N 1.184 120.824 119.600 0.066 0.000 2.692 207 M HA 0.315 4.801 4.480 0.011 0.000 0.372 207 M C 0.369 176.796 176.300 0.210 0.000 1.192 207 M CA -0.291 55.053 55.300 0.074 0.000 0.928 207 M CB 0.683 33.309 32.600 0.043 0.000 1.366 207 M HN 0.608 nan 8.290 nan 0.000 0.517 208 S N -2.775 113.077 115.700 0.254 0.000 3.211 208 S HA 0.574 5.050 4.470 0.011 0.000 0.320 208 S C 0.594 175.275 174.600 0.134 0.000 1.225 208 S CA 0.220 58.540 58.200 0.200 0.000 1.044 208 S CB 1.384 64.733 63.200 0.247 0.000 1.410 208 S HN 0.208 nan 8.310 nan 0.000 0.640 209 T N 0.553 115.117 114.554 0.016 0.000 12.278 209 T HA -0.314 4.042 4.350 0.011 0.000 0.418 209 T C 1.672 176.350 174.700 -0.037 0.000 1.446 209 T CA 3.275 65.343 62.100 -0.054 0.000 2.394 209 T CB -2.771 65.955 68.868 -0.238 0.000 2.852 209 T HN 1.829 nan 8.240 nan 0.000 0.835 210 V N 0.470 120.323 119.914 -0.102 0.000 2.278 210 V HA -0.320 3.807 4.120 0.011 0.000 0.251 210 V C 1.999 177.999 176.094 -0.155 0.000 1.062 210 V CA 2.933 65.043 62.300 -0.315 0.000 1.038 210 V CB -1.213 30.233 31.823 -0.629 0.000 0.646 210 V HN 0.825 nan 8.190 nan 0.000 0.447 211 H N 0.430 119.479 119.070 -0.035 0.000 2.389 211 H HA -0.055 4.507 4.556 0.011 0.000 0.299 211 H C 2.427 177.735 175.328 -0.033 0.000 1.081 211 H CA 1.564 57.597 56.048 -0.025 0.000 1.345 211 H CB 0.024 29.769 29.762 -0.029 0.000 1.393 211 H HN 0.476 nan 8.280 nan 0.000 0.520 212 E N -0.082 120.156 120.200 0.065 0.000 2.077 212 E HA -0.120 4.237 4.350 0.011 0.000 0.193 212 E C 2.261 178.848 176.600 -0.022 0.000 0.989 212 E CA 1.608 58.005 56.400 -0.004 0.000 0.800 212 E CB -0.127 29.549 29.700 -0.040 0.000 0.746 212 E HN 0.314 nan 8.360 nan 0.000 0.452 213 T N 0.780 115.331 114.554 -0.006 0.000 2.708 213 T HA -0.122 4.235 4.350 0.011 0.000 0.266 213 T C 1.905 176.577 174.700 -0.047 0.000 1.037 213 T CA 1.119 63.181 62.100 -0.062 0.000 1.146 213 T CB -0.272 68.584 68.868 -0.020 0.000 0.865 213 T HN 0.094 nan 8.240 nan 0.000 0.435 214 I N 1.293 121.891 120.570 0.045 0.000 2.179 214 I HA -0.186 3.991 4.170 0.011 0.000 0.242 214 I C 2.921 179.033 176.117 -0.009 0.000 1.088 214 I CA 1.179 62.502 61.300 0.039 0.000 1.357 214 I CB -0.498 37.565 38.000 0.104 0.000 1.051 214 I HN 0.191 nan 8.210 nan 0.000 0.409 215 A N 0.739 123.553 122.820 -0.011 0.000 1.933 215 A HA -0.135 4.191 4.320 0.011 0.000 0.218 215 A C 2.548 180.094 177.584 -0.063 0.000 1.175 215 A CA 1.781 53.793 52.037 -0.041 0.000 0.628 215 A CB -0.767 18.205 19.000 -0.048 0.000 0.814 215 A HN 0.435 nan 8.150 nan 0.000 0.444 216 A N -0.135 122.642 122.820 -0.073 0.000 1.858 216 A HA -0.166 4.160 4.320 0.011 0.000 0.216 216 A C 2.241 179.770 177.584 -0.093 0.000 1.190 216 A CA 1.476 53.458 52.037 -0.091 0.000 0.617 216 A CB -0.480 18.454 19.000 -0.110 0.000 0.827 216 A HN 0.430 nan 8.150 nan 0.000 0.443 217 R N -0.415 120.026 120.500 -0.100 0.000 2.096 217 R HA -0.084 4.263 4.340 0.011 0.000 0.235 217 R C 2.376 178.635 176.300 -0.069 0.000 1.127 217 R CA 1.362 57.405 56.100 -0.095 0.000 0.968 217 R CB -0.989 29.248 30.300 -0.105 0.000 0.861 217 R HN 0.536 nan 8.270 nan 0.000 0.440 218 A N 1.121 123.906 122.820 -0.059 0.000 1.969 218 A HA 0.000 4.327 4.320 0.011 0.000 0.218 218 A C 2.145 179.695 177.584 -0.057 0.000 1.169 218 A CA 1.545 53.550 52.037 -0.053 0.000 0.635 218 A CB -0.274 18.693 19.000 -0.054 0.000 0.810 218 A HN 0.334 nan 8.150 nan 0.000 0.445 219 A N -1.823 120.960 122.820 -0.063 0.000 2.251 219 A HA 0.423 4.749 4.320 0.011 0.000 0.209 219 A C 1.684 179.233 177.584 -0.058 0.000 1.187 219 A CA 1.118 53.118 52.037 -0.061 0.000 0.823 219 A CB -0.867 18.092 19.000 -0.068 0.000 0.846 219 A HN 1.847 nan 8.150 nan 0.000 0.486 220 G N -2.093 106.671 108.800 -0.060 0.000 2.136 220 G HA2 0.120 4.087 3.960 0.011 0.000 0.242 220 G HA3 0.120 4.087 3.960 0.011 0.000 0.242 220 G C 0.284 175.144 174.900 -0.068 0.000 0.989 220 G CA 0.310 45.375 45.100 -0.058 0.000 0.682 220 G HN 1.569 nan 8.290 nan 0.000 0.522 221 A N -0.352 122.420 122.820 -0.080 0.000 2.312 221 A HA 0.785 5.111 4.320 0.011 0.000 0.328 221 A C 0.292 177.807 177.584 -0.116 0.000 1.158 221 A CA -0.372 51.610 52.037 -0.092 0.000 0.821 221 A CB 0.831 19.778 19.000 -0.089 0.000 1.170 221 A HN 0.411 nan 8.150 nan 0.000 0.490 222 E N -0.100 120.020 120.200 -0.133 0.000 2.349 222 E HA 0.477 4.833 4.350 0.011 0.000 0.262 222 E C -1.040 175.459 176.600 -0.169 0.000 1.088 222 E CA -0.348 55.956 56.400 -0.159 0.000 0.899 222 E CB 1.414 31.001 29.700 -0.189 0.000 1.044 222 E HN 0.340 nan 8.360 nan 0.000 0.420 223 V N 2.764 122.572 119.914 -0.176 0.000 2.638 223 V HA 0.278 4.404 4.120 0.011 0.000 0.306 223 V C -1.077 174.980 176.094 -0.062 0.000 1.052 223 V CA -0.870 61.338 62.300 -0.153 0.000 0.885 223 V CB 1.723 33.387 31.823 -0.265 0.000 0.999 223 V HN 0.409 nan 8.190 nan 0.000 0.424 224 L N 4.189 125.413 121.223 0.001 0.000 2.325 224 L HA 0.937 5.284 4.340 0.011 0.000 0.281 224 L C 0.263 177.203 176.870 0.116 0.000 1.004 224 L CA 0.177 55.069 54.840 0.087 0.000 0.823 224 L CB 1.428 43.558 42.059 0.117 0.000 1.236 224 L HN 0.734 nan 8.230 nan 0.000 0.415 225 G N 4.463 113.372 108.800 0.182 0.000 2.372 225 G HA2 0.622 4.589 3.960 0.011 0.000 0.323 225 G HA3 0.622 4.589 3.960 0.011 0.000 0.323 225 G C -1.619 173.254 174.900 -0.044 0.000 1.152 225 G CA -0.456 44.682 45.100 0.064 0.000 0.906 225 G HN 0.509 nan 8.290 nan 0.000 0.460 226 V N 1.477 121.327 119.914 -0.108 0.000 2.525 226 V HA 0.490 4.616 4.120 0.011 0.000 0.299 226 V C -0.049 176.041 176.094 -0.007 0.000 1.034 226 V CA -0.806 61.473 62.300 -0.034 0.000 0.863 226 V CB 1.592 33.420 31.823 0.009 0.000 0.999 226 V HN 0.728 nan 8.190 nan 0.000 0.423 227 S N 4.391 120.155 115.700 0.107 0.000 2.525 227 S HA 0.745 5.221 4.470 0.011 0.000 0.290 227 S C -0.657 174.154 174.600 0.352 0.000 1.152 227 S CA -0.448 57.875 58.200 0.206 0.000 1.072 227 S CB 1.640 64.931 63.200 0.152 0.000 1.027 227 S HN 0.623 nan 8.310 nan 0.000 0.500 228 L N 4.213 125.697 121.223 0.436 0.000 2.298 228 L HA 0.533 4.879 4.340 0.011 0.000 0.284 228 L C -0.909 176.058 176.870 0.162 0.000 1.013 228 L CA -0.484 54.497 54.840 0.235 0.000 0.824 228 L CB 1.027 43.099 42.059 0.021 0.000 1.221 228 L HN 0.412 nan 8.230 nan 0.000 0.418 229 V N 4.949 124.927 119.914 0.106 0.000 2.403 229 V HA 0.113 4.239 4.120 0.011 0.000 0.265 229 V C 1.431 177.562 176.094 0.063 0.000 1.034 229 V CA 0.730 63.085 62.300 0.091 0.000 1.036 229 V CB 0.176 32.040 31.823 0.068 0.000 1.032 229 V HN 0.971 nan 8.190 nan 0.000 0.478 230 T N 0.620 115.223 114.554 0.083 0.000 3.060 230 T HA 0.152 4.509 4.350 0.011 0.000 0.249 230 T C 0.505 175.239 174.700 0.057 0.000 1.079 230 T CA 0.084 62.222 62.100 0.063 0.000 1.013 230 T CB -0.116 68.808 68.868 0.094 0.000 0.975 230 T HN 0.753 nan 8.240 nan 0.000 0.518 231 N N 0.333 119.072 118.700 0.065 0.000 3.265 231 N HA 0.205 4.952 4.740 0.011 0.000 0.235 231 N C -1.626 173.916 175.510 0.053 0.000 1.343 231 N CA -0.846 52.234 53.050 0.050 0.000 0.904 231 N CB 0.889 39.408 38.487 0.053 0.000 1.492 231 N HN 0.102 nan 8.380 nan 0.000 0.504 232 L N 0.960 122.205 121.223 0.037 0.000 2.371 232 L HA 0.549 4.896 4.340 0.011 0.000 0.272 232 L C 1.387 178.282 176.870 0.041 0.000 1.124 232 L CA -0.754 54.107 54.840 0.035 0.000 0.816 232 L CB 0.813 42.886 42.059 0.023 0.000 1.129 232 L HN 0.802 nan 8.230 nan 0.000 0.448 233 A N 2.452 125.298 122.820 0.043 0.000 2.536 233 A HA 0.384 4.711 4.320 0.011 0.000 0.234 233 A C 0.624 178.232 177.584 0.040 0.000 1.076 233 A CA 0.092 52.157 52.037 0.048 0.000 0.769 233 A CB 0.074 19.094 19.000 0.033 0.000 1.020 233 A HN 0.868 nan 8.150 nan 0.000 0.508 234 A N 0.281 123.132 122.820 0.051 0.000 2.565 234 A HA 0.463 4.789 4.320 0.011 0.000 0.237 234 A C 1.705 179.304 177.584 0.025 0.000 1.053 234 A CA 0.989 53.049 52.037 0.039 0.000 0.755 234 A CB -0.891 18.143 19.000 0.056 0.000 0.980 234 A HN 2.805 nan 8.150 nan 0.000 0.506 235 G N 1.263 110.073 108.800 0.016 0.000 2.176 235 G HA2 -0.258 3.708 3.960 0.011 0.000 0.253 235 G HA3 -0.258 3.708 3.960 0.011 0.000 0.253 235 G C 0.682 175.588 174.900 0.010 0.000 0.979 235 G CA 0.583 45.690 45.100 0.011 0.000 0.641 235 G HN 0.732 nan 8.290 nan 0.000 0.530 236 I N 1.125 121.702 120.570 0.011 0.000 2.867 236 I HA 0.018 4.194 4.170 0.011 0.000 0.265 236 I C 2.802 178.923 176.117 0.007 0.000 1.162 236 I CA 1.800 63.106 61.300 0.010 0.000 1.471 236 I CB -0.139 37.868 38.000 0.013 0.000 1.123 236 I HN 0.348 nan 8.210 nan 0.000 0.440 237 T N -2.150 112.407 114.554 0.006 0.000 3.067 237 T HA 0.170 4.527 4.350 0.011 0.000 0.261 237 T C 1.648 176.349 174.700 0.001 0.000 1.110 237 T CA 0.670 62.772 62.100 0.003 0.000 1.113 237 T CB 0.335 69.204 68.868 0.001 0.000 0.917 237 T HN 0.483 nan 8.240 nan 0.000 0.499 238 G N 0.895 109.696 108.800 0.001 0.000 2.159 238 G HA2 -0.202 3.764 3.960 0.011 0.000 0.256 238 G HA3 -0.202 3.764 3.960 0.011 0.000 0.256 238 G C -0.260 174.638 174.900 -0.003 0.000 0.977 238 G CA 0.250 45.350 45.100 -0.001 0.000 0.652 238 G HN 0.693 nan 8.290 nan 0.000 0.531 239 E N 0.424 120.621 120.200 -0.005 0.000 2.369 239 E HA 0.536 4.893 4.350 0.011 0.000 0.270 239 E C -2.474 174.118 176.600 -0.013 0.000 0.909 239 E CA -2.017 54.378 56.400 -0.009 0.000 0.775 239 E CB 2.272 31.967 29.700 -0.010 0.000 1.270 239 E HN 0.159 nan 8.360 nan 0.000 0.445 240 P HA 0.103 nan 4.420 nan 0.000 0.272 240 P C -0.355 176.919 177.300 -0.043 0.000 1.230 240 P CA -0.206 62.877 63.100 -0.029 0.000 0.788 240 P CB 0.784 32.466 31.700 -0.030 0.000 0.949 241 L N 0.842 122.024 121.223 -0.069 0.000 2.461 241 L HA 0.134 4.481 4.340 0.011 0.000 0.272 241 L C 1.121 177.921 176.870 -0.115 0.000 1.197 241 L CA 0.250 55.026 54.840 -0.106 0.000 0.836 241 L CB 0.333 42.274 42.059 -0.198 0.000 1.105 241 L HN 0.454 nan 8.230 nan 0.000 0.477 242 S N 0.839 116.486 115.700 -0.088 0.000 2.530 242 S HA 0.164 4.640 4.470 0.011 0.000 0.322 242 S C 0.809 175.400 174.600 -0.016 0.000 1.085 242 S CA -0.648 57.522 58.200 -0.050 0.000 1.096 242 S CB 0.588 63.771 63.200 -0.028 0.000 0.988 242 S HN 0.740 nan 8.310 nan 0.000 0.466 243 H N 4.426 123.415 119.070 -0.134 0.000 2.352 243 H HA -0.117 4.446 4.556 0.011 0.000 0.299 243 H C 1.997 177.292 175.328 -0.055 0.000 1.097 243 H CA 1.614 57.596 56.048 -0.109 0.000 1.311 243 H CB 0.060 29.769 29.762 -0.088 0.000 1.377 243 H HN 0.780 nan 8.280 nan 0.000 0.504 244 A N 1.024 123.820 122.820 -0.041 0.000 1.883 244 A HA -0.203 4.124 4.320 0.011 0.000 0.217 244 A C 2.205 179.753 177.584 -0.059 0.000 1.186 244 A CA 1.876 53.848 52.037 -0.108 0.000 0.624 244 A CB -0.475 18.481 19.000 -0.073 0.000 0.822 244 A HN 0.633 nan 8.150 nan 0.000 0.444 245 E N -0.506 119.678 120.200 -0.027 0.000 2.106 245 E HA -0.084 4.272 4.350 0.011 0.000 0.192 245 E C 1.976 178.576 176.600 -0.000 0.000 0.984 245 E CA 1.054 57.444 56.400 -0.017 0.000 0.806 245 E CB -0.229 29.463 29.700 -0.014 0.000 0.750 245 E HN 0.392 nan 8.360 nan 0.000 0.458 246 V N 1.551 121.479 119.914 0.024 0.000 2.295 246 V HA -0.259 3.867 4.120 0.011 0.000 0.246 246 V C 2.281 178.409 176.094 0.057 0.000 1.049 246 V CA 1.501 63.837 62.300 0.060 0.000 1.024 246 V CB -0.397 31.492 31.823 0.110 0.000 0.648 246 V HN 0.272 nan 8.190 nan 0.000 0.447 247 L N -0.078 121.170 121.223 0.042 0.000 2.056 247 L HA -0.124 4.222 4.340 0.011 0.000 0.207 247 L C 2.736 179.596 176.870 -0.016 0.000 1.078 247 L CA 1.465 56.312 54.840 0.010 0.000 0.749 247 L CB -0.809 41.209 42.059 -0.068 0.000 0.901 247 L HN 0.360 nan 8.230 nan 0.000 0.433 248 A N 0.166 122.968 122.820 -0.030 0.000 1.902 248 A HA -0.187 4.139 4.320 0.011 0.000 0.217 248 A C 2.539 180.103 177.584 -0.032 0.000 1.181 248 A CA 1.750 53.767 52.037 -0.033 0.000 0.623 248 A CB -0.670 18.310 19.000 -0.033 0.000 0.818 248 A HN 0.404 nan 8.150 nan 0.000 0.443 249 A N -0.545 122.260 122.820 -0.024 0.000 1.933 249 A HA 0.107 4.433 4.320 0.011 0.000 0.218 249 A C 2.383 179.928 177.584 -0.065 0.000 1.175 249 A CA 1.946 53.962 52.037 -0.035 0.000 0.628 249 A CB -1.296 17.695 19.000 -0.015 0.000 0.814 249 A HN 0.726 nan 8.150 nan 0.000 0.444 250 G N -0.852 107.915 108.800 -0.055 0.000 2.403 250 G HA2 0.093 4.059 3.960 0.011 0.000 0.216 250 G HA3 0.093 4.059 3.960 0.011 0.000 0.216 250 G C 1.670 176.506 174.900 -0.107 0.000 1.154 250 G CA 1.240 46.280 45.100 -0.100 0.000 0.784 250 G HN 0.756 nan 8.290 nan 0.000 0.538 251 A N 1.100 123.882 122.820 -0.062 0.000 1.929 251 A HA 0.422 4.749 4.320 0.011 0.000 0.216 251 A C 2.761 180.307 177.584 -0.064 0.000 1.176 251 A CA 1.844 53.849 52.037 -0.053 0.000 0.628 251 A CB -0.652 18.327 19.000 -0.034 0.000 0.816 251 A HN 0.673 nan 8.150 nan 0.000 0.444 252 A N 0.245 123.027 122.820 -0.064 0.000 1.972 252 A HA -0.040 4.286 4.320 0.011 0.000 0.219 252 A C 2.140 179.676 177.584 -0.080 0.000 1.169 252 A CA 2.057 54.057 52.037 -0.061 0.000 0.635 252 A CB -0.592 18.377 19.000 -0.051 0.000 0.810 252 A HN 0.971 nan 8.150 nan 0.000 0.446 253 S N -1.449 114.180 115.700 -0.118 0.000 2.568 253 S HA 0.571 5.048 4.470 0.011 0.000 0.232 253 S C 1.513 175.993 174.600 -0.200 0.000 0.975 253 S CA 0.510 58.619 58.200 -0.151 0.000 0.949 253 S CB 0.213 63.306 63.200 -0.179 0.000 0.829 253 S HN 0.687 nan 8.310 nan 0.000 0.479 254 A N 2.741 125.462 122.820 -0.166 0.000 1.851 254 A HA -0.082 4.245 4.320 0.011 0.000 0.216 254 A C 2.326 179.850 177.584 -0.099 0.000 1.195 254 A CA 2.359 54.305 52.037 -0.151 0.000 0.622 254 A CB -1.766 17.184 19.000 -0.083 0.000 0.831 254 A HN 0.510 nan 8.150 nan 0.000 0.444 255 T N -0.869 113.646 114.554 -0.065 0.000 2.720 255 T HA -0.174 4.183 4.350 0.011 0.000 0.268 255 T C 2.062 176.739 174.700 -0.040 0.000 1.037 255 T CA 1.718 63.796 62.100 -0.038 0.000 1.144 255 T CB -0.232 68.618 68.868 -0.029 0.000 0.864 255 T HN 0.565 nan 8.240 nan 0.000 0.444 256 R N 0.145 120.608 120.500 -0.062 0.000 2.075 256 R HA -0.010 4.337 4.340 0.011 0.000 0.232 256 R C 2.386 178.654 176.300 -0.054 0.000 1.126 256 R CA 1.154 57.222 56.100 -0.053 0.000 0.963 256 R CB -0.170 30.092 30.300 -0.064 0.000 0.858 256 R HN 0.215 nan 8.270 nan 0.000 0.435 257 M N -0.405 119.122 119.600 -0.121 0.000 2.086 257 M HA -0.024 4.462 4.480 0.011 0.000 0.261 257 M C 2.330 178.675 176.300 0.075 0.000 1.067 257 M CA 1.820 57.048 55.300 -0.120 0.000 1.116 257 M CB -1.363 30.900 32.600 -0.561 0.000 1.348 257 M HN 0.386 nan 8.290 nan 0.000 0.407 258 G N -0.104 108.728 108.800 0.053 0.000 2.446 258 G HA2 -0.100 3.867 3.960 0.011 0.000 0.217 258 G HA3 -0.100 3.867 3.960 0.011 0.000 0.217 258 G C 1.670 176.607 174.900 0.061 0.000 1.168 258 G CA 1.358 46.514 45.100 0.093 0.000 0.771 258 G HN 0.546 nan 8.290 nan 0.000 0.551 259 A N 0.447 123.285 122.820 0.031 0.000 1.902 259 A HA 0.032 4.358 4.320 0.011 0.000 0.217 259 A C 2.368 179.965 177.584 0.023 0.000 1.181 259 A CA 1.789 53.837 52.037 0.019 0.000 0.623 259 A CB -0.482 18.521 19.000 0.006 0.000 0.818 259 A HN 0.496 nan 8.150 nan 0.000 0.443 260 L N -0.061 121.185 121.223 0.037 0.000 1.989 260 L HA -0.145 4.202 4.340 0.011 0.000 0.211 260 L C 2.312 179.209 176.870 0.045 0.000 1.071 260 L CA 1.847 56.715 54.840 0.046 0.000 0.749 260 L CB -0.619 41.484 42.059 0.073 0.000 0.890 260 L HN 0.412 nan 8.230 nan 0.000 0.431 261 L N -0.466 120.808 121.223 0.083 0.000 2.012 261 L HA -0.244 4.102 4.340 0.011 0.000 0.210 261 L C 2.715 179.562 176.870 -0.038 0.000 1.073 261 L CA 1.414 56.282 54.840 0.047 0.000 0.748 261 L CB -1.075 41.048 42.059 0.107 0.000 0.891 261 L HN 0.450 nan 8.230 nan 0.000 0.431 262 A N -0.171 122.641 122.820 -0.013 0.000 1.908 262 A HA -0.310 4.017 4.320 0.011 0.000 0.218 262 A C 1.957 179.501 177.584 -0.067 0.000 1.181 262 A CA 2.327 54.342 52.037 -0.037 0.000 0.627 262 A CB -0.684 18.312 19.000 -0.006 0.000 0.818 262 A HN 0.454 nan 8.150 nan 0.000 0.445 263 D N -1.074 119.296 120.400 -0.049 0.000 2.149 263 D HA -0.074 4.573 4.640 0.011 0.000 0.201 263 D C 1.801 178.043 176.300 -0.095 0.000 0.972 263 D CA 1.226 55.196 54.000 -0.051 0.000 0.835 263 D CB 0.069 40.857 40.800 -0.020 0.000 0.966 263 D HN 0.160 nan 8.370 nan 0.000 0.476 264 V N 0.480 120.314 119.914 -0.134 0.000 2.283 264 V HA -0.175 3.951 4.120 0.011 0.000 0.243 264 V C 2.476 178.198 176.094 -0.619 0.000 1.039 264 V CA 1.150 63.323 62.300 -0.211 0.000 1.016 264 V CB -0.395 31.357 31.823 -0.119 0.000 0.650 264 V HN 0.291 nan 8.190 nan 0.000 0.449 265 I N 0.800 120.912 120.570 -0.763 0.000 2.163 265 I HA -0.296 3.881 4.170 0.011 0.000 0.243 265 I C 2.690 178.465 176.117 -0.571 0.000 1.085 265 I CA 1.656 62.264 61.300 -1.153 0.000 1.347 265 I CB -0.657 37.033 38.000 -0.516 0.000 1.044 265 I HN 0.312 nan 8.210 nan 0.000 0.408 266 A N 0.772 123.463 122.820 -0.215 0.000 2.032 266 A HA -0.226 4.100 4.320 0.011 0.000 0.221 266 A C 2.268 179.877 177.584 0.041 0.000 1.165 266 A CA 1.646 53.677 52.037 -0.009 0.000 0.645 266 A CB -0.618 18.367 19.000 -0.025 0.000 0.807 266 A HN 0.417 nan 8.150 nan 0.000 0.453 267 R N -1.758 118.723 120.500 -0.032 0.000 2.297 267 R HA 0.162 4.508 4.340 0.011 0.000 0.197 267 R C -0.113 176.356 176.300 0.280 0.000 0.943 267 R CA -0.305 55.852 56.100 0.095 0.000 1.038 267 R CB -0.041 30.305 30.300 0.076 0.000 0.957 267 R HN 0.407 nan 8.270 nan 0.000 0.484 268 F N 0.000 120.020 119.950 0.117 0.000 2.286 268 F HA 0.000 4.534 4.527 0.012 0.000 0.279 268 F CA 0.000 58.035 58.000 0.058 0.000 1.383 268 F CB 0.000 38.893 39.000 -0.178 0.000 1.145 268 F HN 0.000 nan 8.300 nan 0.000 0.574