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 3aaa_1_B DATA FIRST_RESID 2 DATA SEQUENCE SDQQLDCALD LMRRLPPQQI EKNLSDLIDL VPSLCEDLLS SVDQPLKIAR DATA SEQUENCE DKVVGKDYLL CDYNRDGDSY RSPWSNKYDP PLEDGAMPSA RLRKLEVEAN DATA SEQUENCE NAFDQYRDLY FEGGVSSVYL WDLDHGFAGV ILIKKAGDGS KKIKGCWDSI DATA SEQUENCE HVVEVQEKSS GRTAHYKLTS TVMLWLQTNK TGSGTMNLGG SLTRQMEKDE DATA SEQUENCE TVSDSSPHIA NIGRLVEDME NKIRSTLNEI YFGKTKDIVN GLRSIDAIPD 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.595 174.600 -0.009 0.000 1.055 2 S CA 0.000 58.195 58.200 -0.009 0.000 1.107 2 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 3 D N 1.469 121.864 120.400 -0.008 0.000 2.117 3 D HA -0.091 4.550 4.640 0.001 0.000 0.198 3 D C 1.727 178.023 176.300 -0.006 0.000 0.982 3 D CA 1.099 55.095 54.000 -0.007 0.000 0.828 3 D CB 0.058 40.854 40.800 -0.006 0.000 0.967 3 D HN 0.413 nan 8.370 nan 0.000 0.464 4 Q N 0.062 119.858 119.800 -0.006 0.000 2.137 4 Q HA -0.086 4.255 4.340 0.001 0.000 0.198 4 Q C 2.105 178.101 176.000 -0.007 0.000 0.960 4 Q CA 0.627 56.427 55.803 -0.006 0.000 0.847 4 Q CB 0.210 28.945 28.738 -0.006 0.000 0.915 4 Q HN 0.331 nan 8.270 nan 0.000 0.448 5 Q N 0.157 119.953 119.800 -0.008 0.000 2.170 5 Q HA -0.173 4.168 4.340 0.001 0.000 0.203 5 Q C 2.122 178.116 176.000 -0.010 0.000 0.976 5 Q CA 0.967 56.765 55.803 -0.009 0.000 0.858 5 Q CB 0.010 28.742 28.738 -0.009 0.000 0.907 5 Q HN 0.284 nan 8.270 nan 0.000 0.433 6 L N 1.246 122.463 121.223 -0.010 0.000 1.976 6 L HA -0.201 4.140 4.340 0.001 0.000 0.209 6 L C 1.580 178.445 176.870 -0.009 0.000 1.071 6 L CA 1.958 56.792 54.840 -0.010 0.000 0.746 6 L CB -0.511 41.542 42.059 -0.010 0.000 0.890 6 L HN 0.088 nan 8.230 nan 0.000 0.432 7 D N -0.685 119.710 120.400 -0.008 0.000 2.149 7 D HA -0.250 4.391 4.640 0.001 0.000 0.194 7 D C 2.290 178.585 176.300 -0.008 0.000 1.001 7 D CA 1.897 55.893 54.000 -0.007 0.000 0.849 7 D CB -0.596 40.201 40.800 -0.006 0.000 0.939 7 D HN 0.478 nan 8.370 nan 0.000 0.449 8 C N 0.737 120.032 119.300 -0.008 0.000 2.440 8 C HA 0.039 4.500 4.460 0.001 0.000 0.278 8 C C 2.876 177.860 174.990 -0.010 0.000 1.295 8 C CA 0.651 59.663 59.018 -0.009 0.000 1.738 8 C CB -0.931 26.804 27.740 -0.009 0.000 1.987 8 C HN 0.379 nan 8.230 nan 0.000 0.492 9 A N 0.103 122.916 122.820 -0.011 0.000 1.968 9 A HA 0.019 4.339 4.320 0.001 0.000 0.217 9 A C 2.110 179.686 177.584 -0.014 0.000 1.169 9 A CA 1.090 53.119 52.037 -0.013 0.000 0.638 9 A CB -0.470 18.522 19.000 -0.014 0.000 0.812 9 A HN 0.586 nan 8.150 nan 0.000 0.446 10 L N -0.677 120.539 121.223 -0.012 0.000 2.027 10 L HA -0.188 4.153 4.340 0.001 0.000 0.206 10 L C 2.412 179.275 176.870 -0.012 0.000 1.074 10 L CA 2.037 56.870 54.840 -0.012 0.000 0.745 10 L CB -0.694 41.359 42.059 -0.010 0.000 0.898 10 L HN 0.487 nan 8.230 nan 0.000 0.433 11 D N 0.174 120.568 120.400 -0.011 0.000 2.117 11 D HA -0.233 4.408 4.640 0.001 0.000 0.197 11 D C 2.129 178.422 176.300 -0.012 0.000 0.987 11 D CA 0.837 54.831 54.000 -0.011 0.000 0.829 11 D CB 0.112 40.907 40.800 -0.009 0.000 0.961 11 D HN 0.079 nan 8.370 nan 0.000 0.460 12 L N -0.039 121.177 121.223 -0.013 0.000 2.046 12 L HA -0.096 4.245 4.340 0.001 0.000 0.208 12 L C 1.967 178.827 176.870 -0.017 0.000 1.077 12 L CA 1.535 56.367 54.840 -0.014 0.000 0.747 12 L CB -0.459 41.592 42.059 -0.014 0.000 0.896 12 L HN 0.155 nan 8.230 nan 0.000 0.432 13 M N -0.950 118.640 119.600 -0.017 0.000 2.319 13 M HA -0.076 4.405 4.480 0.001 0.000 0.265 13 M C 2.223 178.511 176.300 -0.020 0.000 1.068 13 M CA 1.237 56.525 55.300 -0.020 0.000 1.118 13 M CB -0.985 31.603 32.600 -0.020 0.000 1.395 13 M HN 0.280 nan 8.290 nan 0.000 0.435 14 R N -0.537 119.952 120.500 -0.017 0.000 2.235 14 R HA -0.014 4.327 4.340 0.001 0.000 0.213 14 R C 1.825 178.114 176.300 -0.019 0.000 1.059 14 R CA 0.681 56.771 56.100 -0.017 0.000 0.997 14 R CB 0.080 30.372 30.300 -0.015 0.000 0.884 14 R HN 0.416 nan 8.270 nan 0.000 0.462 15 R N -0.426 120.063 120.500 -0.019 0.000 2.307 15 R HA 0.234 4.574 4.340 0.001 0.000 0.200 15 R C 0.518 176.806 176.300 -0.020 0.000 0.893 15 R CA -0.070 56.018 56.100 -0.019 0.000 1.042 15 R CB 0.447 30.737 30.300 -0.016 0.000 1.059 15 R HN 0.034 nan 8.270 nan 0.000 0.530 16 L N 1.727 122.937 121.223 -0.021 0.000 2.468 16 L HA 0.284 4.625 4.340 0.001 0.000 0.254 16 L C -2.019 174.835 176.870 -0.026 0.000 1.171 16 L CA -2.116 52.710 54.840 -0.023 0.000 0.809 16 L CB 0.185 42.230 42.059 -0.024 0.000 1.155 16 L HN -0.267 nan 8.230 nan 0.000 0.473 17 P HA 0.042 nan 4.420 nan 0.000 0.265 17 P C -1.981 175.292 177.300 -0.044 0.000 1.222 17 P CA -0.918 62.163 63.100 -0.030 0.000 0.767 17 P CB 0.147 31.828 31.700 -0.031 0.000 0.801 18 P HA -0.209 nan 4.420 nan 0.000 0.218 18 P C 1.012 178.249 177.300 -0.104 0.000 1.146 18 P CA 1.403 64.476 63.100 -0.044 0.000 0.813 18 P CB 0.220 31.919 31.700 -0.002 0.000 0.778 19 Q N -0.979 118.733 119.800 -0.147 0.000 2.435 19 Q HA -0.043 4.298 4.340 0.001 0.000 0.207 19 Q C 1.633 177.504 176.000 -0.214 0.000 0.956 19 Q CA 0.984 56.614 55.803 -0.289 0.000 0.917 19 Q CB -0.342 28.196 28.738 -0.333 0.000 0.997 19 Q HN 0.294 nan 8.270 nan 0.000 0.497 20 Q N -1.002 118.720 119.800 -0.131 0.000 2.198 20 Q HA 0.232 4.572 4.340 0.001 0.000 0.209 20 Q C 1.348 177.300 176.000 -0.081 0.000 0.848 20 Q CA -0.104 55.639 55.803 -0.099 0.000 0.974 20 Q CB 0.450 29.146 28.738 -0.069 0.000 1.115 20 Q HN 0.415 nan 8.270 nan 0.000 0.494 21 I N 0.883 121.402 120.570 -0.085 0.000 2.091 21 I HA -0.395 3.776 4.170 0.001 0.000 0.240 21 I C 2.013 178.096 176.117 -0.057 0.000 1.046 21 I CA 1.745 63.007 61.300 -0.064 0.000 1.306 21 I CB -0.031 37.932 38.000 -0.062 0.000 1.018 21 I HN 0.287 nan 8.210 nan 0.000 0.404 22 E N 0.251 120.413 120.200 -0.065 0.000 2.058 22 E HA -0.295 4.056 4.350 0.001 0.000 0.194 22 E C 2.119 178.692 176.600 -0.045 0.000 0.997 22 E CA 1.418 57.786 56.400 -0.053 0.000 0.801 22 E CB -0.057 29.609 29.700 -0.058 0.000 0.746 22 E HN 0.200 nan 8.360 nan 0.000 0.450 23 K N 1.015 121.385 120.400 -0.050 0.000 2.025 23 K HA -0.109 4.212 4.320 0.001 0.000 0.207 23 K C 1.706 178.285 176.600 -0.035 0.000 1.049 23 K CA 1.368 57.631 56.287 -0.041 0.000 0.933 23 K CB -0.133 32.341 32.500 -0.043 0.000 0.714 23 K HN -0.018 nan 8.250 nan 0.000 0.438 24 N N 0.503 119.180 118.700 -0.038 0.000 2.120 24 N HA -0.156 4.585 4.740 0.001 0.000 0.188 24 N C 1.548 177.041 175.510 -0.029 0.000 1.024 24 N CA 1.128 54.159 53.050 -0.032 0.000 0.852 24 N CB -0.412 38.054 38.487 -0.034 0.000 1.003 24 N HN 0.132 nan 8.380 nan 0.000 0.424 25 L N 0.717 121.921 121.223 -0.031 0.000 2.046 25 L HA -0.054 4.286 4.340 0.001 0.000 0.208 25 L C 2.391 179.247 176.870 -0.024 0.000 1.077 25 L CA 1.487 56.311 54.840 -0.027 0.000 0.747 25 L CB -1.178 40.864 42.059 -0.029 0.000 0.896 25 L HN 0.092 nan 8.230 nan 0.000 0.432 26 S N -0.744 114.941 115.700 -0.025 0.000 2.351 26 S HA -0.228 4.243 4.470 0.001 0.000 0.220 26 S C 1.781 176.369 174.600 -0.020 0.000 1.035 26 S CA 1.658 59.845 58.200 -0.022 0.000 1.031 26 S CB -0.492 62.695 63.200 -0.023 0.000 0.928 26 S HN 0.578 nan 8.310 nan 0.000 0.433 27 D N 0.859 121.247 120.400 -0.021 0.000 2.158 27 D HA -0.104 4.537 4.640 0.001 0.000 0.197 27 D C 1.809 178.099 176.300 -0.017 0.000 0.995 27 D CA 0.999 54.988 54.000 -0.019 0.000 0.846 27 D CB -0.502 40.286 40.800 -0.019 0.000 0.941 27 D HN 0.381 nan 8.370 nan 0.000 0.456 28 L N 0.247 121.458 121.223 -0.019 0.000 2.217 28 L HA 0.013 4.354 4.340 0.001 0.000 0.211 28 L C 1.940 178.800 176.870 -0.017 0.000 1.107 28 L CA 1.059 55.888 54.840 -0.018 0.000 0.783 28 L CB -0.154 41.894 42.059 -0.019 0.000 0.919 28 L HN -0.001 nan 8.230 nan 0.000 0.442 29 I N -0.684 119.875 120.570 -0.017 0.000 2.353 29 I HA -0.186 3.984 4.170 0.001 0.000 0.248 29 I C 1.487 177.595 176.117 -0.015 0.000 1.119 29 I CA 0.807 62.097 61.300 -0.017 0.000 1.417 29 I CB -0.382 37.607 38.000 -0.018 0.000 1.078 29 I HN 0.152 nan 8.210 nan 0.000 0.421 30 D N 0.715 121.106 120.400 -0.015 0.000 2.384 30 D HA -0.113 4.528 4.640 0.001 0.000 0.222 30 D C 1.632 177.924 176.300 -0.012 0.000 0.976 30 D CA 1.000 54.992 54.000 -0.013 0.000 0.915 30 D CB 0.090 40.882 40.800 -0.013 0.000 0.896 30 D HN 0.404 nan 8.370 nan 0.000 0.523 31 L N -3.928 117.287 121.223 -0.013 0.000 2.993 31 L HA 0.326 4.667 4.340 0.001 0.000 0.264 31 L C 0.043 176.906 176.870 -0.012 0.000 1.154 31 L CA 0.011 54.844 54.840 -0.012 0.000 0.972 31 L CB 0.859 42.911 42.059 -0.011 0.000 1.373 31 L HN -0.263 nan 8.230 nan 0.000 0.564 32 V N 1.299 121.205 119.914 -0.013 0.000 2.462 32 V HA 0.358 4.479 4.120 0.001 0.000 0.257 32 V C -1.799 174.286 176.094 -0.014 0.000 0.944 32 V CA -0.558 61.734 62.300 -0.013 0.000 0.903 32 V CB 0.950 32.765 31.823 -0.013 0.000 1.128 32 V HN -0.027 nan 8.190 nan 0.000 0.486 33 P HA -0.126 nan 4.420 nan 0.000 0.221 33 P C 1.775 179.065 177.300 -0.016 0.000 1.145 33 P CA 1.505 64.596 63.100 -0.015 0.000 0.795 33 P CB 0.194 31.885 31.700 -0.014 0.000 0.775 34 S N -0.657 115.034 115.700 -0.015 0.000 2.419 34 S HA -0.112 4.358 4.470 0.001 0.000 0.235 34 S C 1.559 176.149 174.600 -0.017 0.000 1.019 34 S CA 1.093 59.284 58.200 -0.016 0.000 0.982 34 S CB -1.205 61.987 63.200 -0.014 0.000 0.789 34 S HN 0.186 nan 8.310 nan 0.000 0.490 35 L N 0.680 121.893 121.223 -0.017 0.000 2.667 35 L HA 0.260 4.601 4.340 0.001 0.000 0.232 35 L C 2.303 179.160 176.870 -0.021 0.000 1.138 35 L CA -0.265 54.564 54.840 -0.018 0.000 0.921 35 L CB -0.282 41.767 42.059 -0.017 0.000 1.180 35 L HN 0.447 nan 8.230 nan 0.000 0.487 36 C N 0.886 120.174 119.300 -0.021 0.000 2.363 36 C HA -0.281 4.180 4.460 0.001 0.000 0.274 36 C C 2.717 177.691 174.990 -0.027 0.000 1.183 36 C CA 2.255 61.259 59.018 -0.023 0.000 1.771 36 C CB -0.275 27.452 27.740 -0.022 0.000 2.059 36 C HN 0.732 nan 8.230 nan 0.000 0.455 37 E N -0.403 119.779 120.200 -0.030 0.000 2.106 37 E HA -0.196 4.155 4.350 0.001 0.000 0.192 37 E C 1.773 178.350 176.600 -0.038 0.000 0.984 37 E CA 1.456 57.834 56.400 -0.037 0.000 0.806 37 E CB -0.336 29.339 29.700 -0.041 0.000 0.750 37 E HN 0.685 nan 8.360 nan 0.000 0.458 38 D N 0.486 120.867 120.400 -0.032 0.000 2.178 38 D HA -0.133 4.508 4.640 0.001 0.000 0.202 38 D C 2.114 178.398 176.300 -0.028 0.000 0.974 38 D CA 0.758 54.740 54.000 -0.029 0.000 0.841 38 D CB 0.118 40.904 40.800 -0.023 0.000 0.953 38 D HN 0.302 nan 8.370 nan 0.000 0.478 39 L N 0.498 121.705 121.223 -0.026 0.000 2.068 39 L HA -0.066 4.275 4.340 0.001 0.000 0.204 39 L C 2.589 179.442 176.870 -0.028 0.000 1.076 39 L CA 0.419 55.244 54.840 -0.024 0.000 0.753 39 L CB -0.261 41.785 42.059 -0.022 0.000 0.910 39 L HN -0.001 nan 8.230 nan 0.000 0.439 40 L N -0.282 120.923 121.223 -0.030 0.000 2.187 40 L HA -0.193 4.148 4.340 0.001 0.000 0.213 40 L C 2.629 179.475 176.870 -0.040 0.000 1.100 40 L CA 1.537 56.357 54.840 -0.032 0.000 0.765 40 L CB -0.414 41.627 42.059 -0.030 0.000 0.904 40 L HN 0.418 nan 8.230 nan 0.000 0.437 41 S N -2.379 113.293 115.700 -0.048 0.000 2.483 41 S HA -0.025 4.446 4.470 0.001 0.000 0.221 41 S C 1.774 176.348 174.600 -0.042 0.000 1.030 41 S CA 0.356 58.519 58.200 -0.062 0.000 0.925 41 S CB 0.168 63.319 63.200 -0.081 0.000 0.795 41 S HN 0.416 nan 8.310 nan 0.000 0.511 42 S N 0.252 115.934 115.700 -0.029 0.000 2.523 42 S HA 0.376 4.846 4.470 0.001 0.000 0.217 42 S C 0.220 174.811 174.600 -0.015 0.000 0.996 42 S CA -0.383 57.807 58.200 -0.017 0.000 0.921 42 S CB -0.017 63.175 63.200 -0.014 0.000 0.829 42 S HN 0.232 nan 8.310 nan 0.000 0.495 43 V N 3.634 123.537 119.914 -0.019 0.000 2.465 43 V HA 0.298 4.419 4.120 0.001 0.000 0.279 43 V C -0.500 175.582 176.094 -0.020 0.000 1.045 43 V CA -0.804 61.484 62.300 -0.019 0.000 0.938 43 V CB 1.105 32.914 31.823 -0.022 0.000 0.986 43 V HN 0.328 nan 8.190 nan 0.000 0.467 44 D N 4.847 125.236 120.400 -0.019 0.000 2.401 44 D HA 0.245 4.885 4.640 0.001 0.000 0.254 44 D C 0.005 176.289 176.300 -0.025 0.000 1.192 44 D CA 0.440 54.427 54.000 -0.022 0.000 0.885 44 D CB 0.898 41.683 40.800 -0.026 0.000 1.147 44 D HN 0.569 nan 8.370 nan 0.000 0.478 45 Q N 2.113 121.898 119.800 -0.024 0.000 2.377 45 Q HA 0.438 4.779 4.340 0.001 0.000 0.271 45 Q C -2.352 173.634 176.000 -0.023 0.000 1.077 45 Q CA -1.897 53.889 55.803 -0.027 0.000 0.820 45 Q CB 2.097 30.819 28.738 -0.026 0.000 1.347 45 Q HN 0.152 nan 8.270 nan 0.000 0.444 46 P HA 0.000 nan 4.420 nan 0.000 0.269 46 P C -0.894 176.400 177.300 -0.010 0.000 1.209 46 P CA 0.011 63.104 63.100 -0.013 0.000 0.776 46 P CB 0.472 32.160 31.700 -0.021 0.000 0.876 47 L N 2.609 123.836 121.223 0.007 0.000 2.426 47 L HA 0.193 4.534 4.340 0.001 0.000 0.271 47 L C 1.004 177.862 176.870 -0.021 0.000 1.169 47 L CA 0.034 54.875 54.840 0.002 0.000 0.836 47 L CB 0.071 42.148 42.059 0.031 0.000 1.112 47 L HN 0.264 nan 8.230 nan 0.000 0.465 48 K N 3.909 124.273 120.400 -0.060 0.000 2.138 48 K HA 0.590 4.911 4.320 0.001 0.000 0.263 48 K C -0.797 175.724 176.600 -0.132 0.000 0.965 48 K CA -0.600 55.627 56.287 -0.099 0.000 0.868 48 K CB 2.015 34.430 32.500 -0.142 0.000 1.083 48 K HN 0.411 nan 8.250 nan 0.000 0.443 49 I N 1.970 122.464 120.570 -0.127 0.000 2.392 49 I HA 0.366 4.537 4.170 0.001 0.000 0.295 49 I C -0.103 175.861 176.117 -0.255 0.000 0.985 49 I CA -0.518 60.688 61.300 -0.156 0.000 1.221 49 I CB 1.766 39.724 38.000 -0.070 0.000 1.366 49 I HN 0.661 nan 8.210 nan 0.000 0.467 50 A N 5.952 128.493 122.820 -0.466 0.000 2.386 50 A HA 0.805 5.126 4.320 0.001 0.000 0.308 50 A C -0.662 176.712 177.584 -0.350 0.000 1.128 50 A CA -0.748 51.003 52.037 -0.477 0.000 0.789 50 A CB 1.553 20.157 19.000 -0.660 0.000 1.325 50 A HN 0.752 nan 8.150 nan 0.000 0.437 51 R N 0.964 121.419 120.500 -0.075 0.000 2.338 51 R HA 0.284 4.625 4.340 0.001 0.000 0.317 51 R C -0.972 175.515 176.300 0.312 0.000 0.968 51 R CA -0.496 55.671 56.100 0.112 0.000 0.849 51 R CB 0.912 31.244 30.300 0.053 0.000 1.128 51 R HN 0.803 nan 8.270 nan 0.000 0.448 52 D N 3.549 124.208 120.400 0.432 0.000 2.417 52 D HA -0.022 4.618 4.640 0.001 0.000 0.250 52 D C -0.062 176.325 176.300 0.145 0.000 1.166 52 D CA 0.460 54.651 54.000 0.319 0.000 0.881 52 D CB 1.086 42.018 40.800 0.219 0.000 1.164 52 D HN 0.590 nan 8.370 nan 0.000 0.467 53 K N 2.331 122.809 120.400 0.130 0.000 2.418 53 K HA 0.019 4.340 4.320 0.001 0.000 0.195 53 K C 1.671 178.299 176.600 0.047 0.000 1.035 53 K CA 0.108 56.442 56.287 0.078 0.000 1.003 53 K CB 0.608 33.158 32.500 0.083 0.000 0.793 53 K HN 0.277 nan 8.250 nan 0.000 0.494 54 V N 0.442 120.383 119.914 0.045 0.000 2.379 54 V HA -0.123 3.998 4.120 0.001 0.000 0.243 54 V C 1.869 177.963 176.094 -0.000 0.000 1.035 54 V CA 1.458 63.774 62.300 0.027 0.000 1.035 54 V CB 0.322 32.167 31.823 0.036 0.000 0.673 54 V HN 0.210 nan 8.190 nan 0.000 0.457 55 V N -2.592 117.307 119.914 -0.026 0.000 3.477 55 V HA 0.656 4.776 4.120 0.001 0.000 0.297 55 V C 1.258 177.264 176.094 -0.147 0.000 1.433 55 V CA 0.532 62.780 62.300 -0.087 0.000 1.052 55 V CB -0.147 31.607 31.823 -0.115 0.000 0.895 55 V HN 0.760 nan 8.190 nan 0.000 0.438 56 G N 0.907 109.644 108.800 -0.105 0.000 2.160 56 G HA2 -0.247 3.714 3.960 0.001 0.000 0.244 56 G HA3 -0.247 3.714 3.960 0.001 0.000 0.244 56 G C -0.039 174.765 174.900 -0.160 0.000 1.022 56 G CA 0.596 45.641 45.100 -0.093 0.000 0.741 56 G HN 0.671 nan 8.290 nan 0.000 0.508 57 K N 0.084 120.318 120.400 -0.276 0.000 2.208 57 K HA 0.486 4.807 4.320 0.001 0.000 0.247 57 K C -0.717 175.884 176.600 0.001 0.000 0.953 57 K CA -1.096 54.955 56.287 -0.393 0.000 0.837 57 K CB 1.308 33.041 32.500 -1.277 0.000 1.131 57 K HN 0.044 nan 8.250 nan 0.000 0.431 58 D N 1.518 122.011 120.400 0.155 0.000 2.341 58 D HA 0.186 4.826 4.640 0.001 0.000 0.245 58 D C -0.650 176.005 176.300 0.593 0.000 1.106 58 D CA 0.378 54.548 54.000 0.284 0.000 0.905 58 D CB 0.639 41.529 40.800 0.150 0.000 1.202 58 D HN 0.334 nan 8.370 nan 0.000 0.426 59 Y N -1.233 119.240 120.300 0.288 0.000 2.615 59 Y HA 0.624 5.175 4.550 0.001 0.000 0.341 59 Y C -1.548 174.455 175.900 0.172 0.000 1.089 59 Y CA -1.310 56.946 58.100 0.261 0.000 1.049 59 Y CB 0.692 39.334 38.460 0.302 0.000 1.296 59 Y HN 0.144 nan 8.280 nan 0.000 0.470 60 L N 2.796 124.175 121.223 0.260 0.000 2.334 60 L HA 0.591 4.932 4.340 0.001 0.000 0.272 60 L C -0.646 176.331 176.870 0.178 0.000 1.020 60 L CA -1.015 53.897 54.840 0.121 0.000 0.812 60 L CB 1.683 43.823 42.059 0.136 0.000 1.264 60 L HN 0.586 nan 8.230 nan 0.000 0.439 61 L N 2.150 123.346 121.223 -0.045 0.000 2.309 61 L HA 0.688 5.029 4.340 0.001 0.000 0.282 61 L C -0.320 176.545 176.870 -0.008 0.000 1.036 61 L CA -0.564 54.177 54.840 -0.165 0.000 0.806 61 L CB 1.465 43.159 42.059 -0.608 0.000 1.220 61 L HN 0.806 nan 8.230 nan 0.000 0.429 62 C N -0.961 118.391 119.300 0.086 0.000 3.320 62 C HA 0.349 4.810 4.460 0.001 0.000 0.335 62 C C 0.961 175.988 174.990 0.061 0.000 1.430 62 C CA -0.767 58.309 59.018 0.096 0.000 1.271 62 C CB 1.659 29.515 27.740 0.195 0.000 1.609 62 C HN 0.823 nan 8.230 nan 0.000 0.457 63 D N -0.330 119.981 120.400 -0.148 0.000 2.263 63 D HA -0.059 4.582 4.640 0.001 0.000 0.208 63 D C 1.312 177.361 176.300 -0.418 0.000 0.971 63 D CA 1.786 55.595 54.000 -0.319 0.000 0.867 63 D CB -0.070 40.422 40.800 -0.514 0.000 0.929 63 D HN 0.751 nan 8.370 nan 0.000 0.492 64 Y N 0.946 121.146 120.300 -0.167 0.000 2.561 64 Y HA -0.026 4.525 4.550 0.001 0.000 0.291 64 Y C 1.609 177.354 175.900 -0.259 0.000 1.141 64 Y CA 0.437 58.341 58.100 -0.327 0.000 1.303 64 Y CB -0.242 37.981 38.460 -0.395 0.000 1.015 64 Y HN 0.030 nan 8.280 nan 0.000 0.547 65 N N 0.321 118.905 118.700 -0.194 0.000 2.275 65 N HA 0.055 4.796 4.740 0.001 0.000 0.236 65 N C -0.164 175.284 175.510 -0.103 0.000 1.154 65 N CA -0.121 52.715 53.050 -0.356 0.000 0.866 65 N CB 0.138 37.939 38.487 -1.144 0.000 1.093 65 N HN 0.200 nan 8.380 nan 0.000 0.515 66 R N 0.385 120.824 120.500 -0.102 0.000 2.532 66 R HA 0.285 4.625 4.340 0.001 0.000 0.295 66 R C -1.619 174.595 176.300 -0.142 0.000 0.968 66 R CA -0.404 55.543 56.100 -0.255 0.000 0.916 66 R CB 0.952 31.038 30.300 -0.357 0.000 1.124 66 R HN 0.012 nan 8.270 nan 0.000 0.463 67 D N 2.826 123.122 120.400 -0.172 0.000 2.736 67 D HA 0.297 4.938 4.640 0.001 0.000 0.243 67 D C 0.490 176.618 176.300 -0.286 0.000 1.304 67 D CA 0.789 54.642 54.000 -0.244 0.000 0.934 67 D CB 1.548 42.091 40.800 -0.427 0.000 1.382 67 D HN 0.777 nan 8.370 nan 0.000 0.571 68 G N 4.874 113.536 108.800 -0.231 0.000 2.629 68 G HA2 -0.312 3.649 3.960 0.001 0.000 0.313 68 G HA3 -0.312 3.649 3.960 0.001 0.000 0.313 68 G C 0.445 175.221 174.900 -0.207 0.000 1.217 68 G CA 0.569 45.554 45.100 -0.191 0.000 0.994 68 G HN 0.585 nan 8.290 nan 0.000 0.549 69 D N 1.454 121.753 120.400 -0.168 0.000 2.388 69 D HA 0.414 5.054 4.640 0.001 0.000 0.221 69 D C 0.571 176.779 176.300 -0.154 0.000 1.133 69 D CA 0.619 54.534 54.000 -0.141 0.000 0.831 69 D CB 0.600 41.371 40.800 -0.048 0.000 0.962 69 D HN 0.249 nan 8.370 nan 0.000 0.502 70 S N -0.227 115.339 115.700 -0.223 0.000 2.621 70 S HA 0.574 5.044 4.470 0.001 0.000 0.302 70 S C -0.765 173.732 174.600 -0.173 0.000 1.093 70 S CA -0.531 57.637 58.200 -0.054 0.000 1.017 70 S CB 1.479 64.724 63.200 0.073 0.000 1.077 70 S HN 0.027 nan 8.310 nan 0.000 0.517 71 Y N 0.549 121.020 120.300 0.285 0.000 2.462 71 Y HA 0.510 5.060 4.550 0.001 0.000 0.346 71 Y C 0.234 176.127 175.900 -0.011 0.000 0.976 71 Y CA -0.878 57.331 58.100 0.181 0.000 1.044 71 Y CB 1.345 39.913 38.460 0.180 0.000 1.230 71 Y HN 0.486 nan 8.280 nan 0.000 0.455 72 R N 1.711 122.048 120.500 -0.271 0.000 2.254 72 R HA 0.456 4.797 4.340 0.001 0.000 0.318 72 R C -0.310 175.758 176.300 -0.387 0.000 1.031 72 R CA -0.309 55.377 56.100 -0.690 0.000 0.905 72 R CB 0.997 30.673 30.300 -1.039 0.000 1.050 72 R HN 0.713 nan 8.270 nan 0.000 0.456 73 S N 4.778 120.172 115.700 -0.511 0.000 2.545 73 S HA 0.258 4.728 4.470 0.001 0.000 0.275 73 S C -1.516 172.923 174.600 -0.270 0.000 1.299 73 S CA -1.592 56.151 58.200 -0.763 0.000 1.048 73 S CB 1.228 63.992 63.200 -0.725 0.000 0.938 73 S HN 0.630 nan 8.310 nan 0.000 0.496 74 P HA 0.065 nan 4.420 nan 0.000 0.236 74 P C 0.477 177.600 177.300 -0.296 0.000 1.177 74 P CA 0.612 63.571 63.100 -0.235 0.000 0.773 74 P CB -0.001 31.411 31.700 -0.480 0.000 0.878 75 W N 1.515 122.754 121.300 -0.101 0.000 2.501 75 W HA -0.036 4.624 4.660 0.001 0.000 0.309 75 W C 2.670 179.155 176.519 -0.057 0.000 1.165 75 W CA 1.464 58.775 57.345 -0.058 0.000 1.381 75 W CB -0.931 28.506 29.460 -0.039 0.000 1.142 75 W HN -0.032 nan 8.180 nan 0.000 0.509 76 S N -0.698 115.102 115.700 0.167 0.000 2.517 76 S HA 0.102 4.573 4.470 0.001 0.000 0.214 76 S C 0.743 175.353 174.600 0.017 0.000 0.991 76 S CA 0.465 58.713 58.200 0.081 0.000 0.906 76 S CB -0.310 62.927 63.200 0.062 0.000 0.789 76 S HN 0.333 nan 8.310 nan 0.000 0.513 77 N N 1.184 119.863 118.700 -0.034 0.000 2.747 77 N HA -0.124 4.616 4.740 0.001 0.000 0.249 77 N C -1.226 174.236 175.510 -0.080 0.000 1.107 77 N CA 0.713 53.724 53.050 -0.065 0.000 0.707 77 N CB -1.078 37.398 38.487 -0.017 0.000 1.054 77 N HN 0.397 nan 8.380 nan 0.000 0.555 78 K N 0.375 120.713 120.400 -0.102 0.000 2.318 78 K HA 0.368 4.688 4.320 0.001 0.000 0.249 78 K C -0.430 176.101 176.600 -0.115 0.000 0.942 78 K CA -0.474 55.790 56.287 -0.039 0.000 0.808 78 K CB 0.755 33.270 32.500 0.025 0.000 1.189 78 K HN 0.081 nan 8.250 nan 0.000 0.428 79 Y N 0.338 120.654 120.300 0.025 0.000 2.301 79 Y HA 0.226 4.777 4.550 0.001 0.000 0.325 79 Y C 0.272 176.216 175.900 0.073 0.000 1.203 79 Y CA 0.184 58.309 58.100 0.042 0.000 1.255 79 Y CB 1.119 39.585 38.460 0.011 0.000 1.232 79 Y HN 0.456 nan 8.280 nan 0.000 0.501 80 D N 3.226 123.801 120.400 0.291 0.000 2.736 80 D HA 0.340 4.981 4.640 0.001 0.000 0.243 80 D C -2.966 173.487 176.300 0.254 0.000 1.304 80 D CA -2.227 51.917 54.000 0.241 0.000 0.934 80 D CB 1.830 42.782 40.800 0.254 0.000 1.382 80 D HN 0.059 nan 8.370 nan 0.000 0.571 81 P HA 0.211 nan 4.420 nan 0.000 0.268 81 P C -2.542 174.831 177.300 0.121 0.000 1.208 81 P CA -0.905 62.268 63.100 0.121 0.000 0.777 81 P CB 0.029 31.774 31.700 0.075 0.000 0.875 82 P HA 0.125 nan 4.420 nan 0.000 0.266 82 P C -0.699 176.630 177.300 0.048 0.000 1.195 82 P CA 0.713 63.870 63.100 0.094 0.000 0.768 82 P CB 0.383 32.124 31.700 0.068 0.000 0.838 83 L N 1.891 123.137 121.223 0.038 0.000 2.408 83 L HA 0.295 4.636 4.340 0.001 0.000 0.268 83 L C 1.526 178.380 176.870 -0.027 0.000 0.986 83 L CA -0.609 54.200 54.840 -0.052 0.000 0.820 83 L CB 2.260 44.190 42.059 -0.216 0.000 1.303 83 L HN 0.287 nan 8.230 nan 0.000 0.411 84 E N 1.076 121.253 120.200 -0.038 0.000 2.077 84 E HA -0.156 4.195 4.350 0.001 0.000 0.193 84 E C 0.273 176.857 176.600 -0.027 0.000 0.989 84 E CA 1.624 58.011 56.400 -0.020 0.000 0.800 84 E CB 0.335 30.021 29.700 -0.022 0.000 0.746 84 E HN 0.509 nan 8.360 nan 0.000 0.452 85 D N 0.166 120.526 120.400 -0.067 0.000 2.945 85 D HA 0.196 4.837 4.640 0.001 0.000 0.366 85 D C -0.575 175.648 176.300 -0.128 0.000 1.352 85 D CA 0.067 54.028 54.000 -0.065 0.000 0.810 85 D CB 0.412 41.180 40.800 -0.054 0.000 1.170 85 D HN 0.216 nan 8.370 nan 0.000 0.461 86 G N 0.406 109.075 108.800 -0.217 0.000 2.554 86 G HA2 0.341 4.301 3.960 0.001 0.000 0.238 86 G HA3 0.341 4.301 3.960 0.001 0.000 0.238 86 G C 0.395 175.248 174.900 -0.079 0.000 1.259 86 G CA -0.285 44.518 45.100 -0.495 0.000 0.843 86 G HN 0.257 nan 8.290 nan 0.000 0.582 87 A N 2.505 125.300 122.820 -0.043 0.000 2.488 87 A HA 0.575 4.896 4.320 0.001 0.000 0.249 87 A C 0.383 178.113 177.584 0.242 0.000 1.083 87 A CA 0.163 52.258 52.037 0.097 0.000 0.768 87 A CB 0.190 19.224 19.000 0.058 0.000 1.017 87 A HN 0.545 nan 8.150 nan 0.000 0.496 88 M N 2.912 122.609 119.600 0.161 0.000 2.530 88 M HA 0.427 4.908 4.480 0.001 0.000 0.307 88 M C -2.410 173.957 176.300 0.110 0.000 1.161 88 M CA -2.207 53.178 55.300 0.142 0.000 0.903 88 M CB 1.210 33.878 32.600 0.113 0.000 1.711 88 M HN 0.512 nan 8.290 nan 0.000 0.451 89 P HA 0.230 nan 4.420 nan 0.000 0.274 89 P C -0.293 177.040 177.300 0.054 0.000 1.237 89 P CA -0.262 62.891 63.100 0.088 0.000 0.793 89 P CB 0.194 31.940 31.700 0.076 0.000 0.977 90 S N 0.317 116.041 115.700 0.040 0.000 2.580 90 S HA 0.189 4.660 4.470 0.001 0.000 0.266 90 S C 1.519 176.124 174.600 0.008 0.000 1.354 90 S CA -0.036 58.178 58.200 0.022 0.000 1.008 90 S CB 0.161 63.369 63.200 0.014 0.000 0.898 90 S HN 0.589 nan 8.310 nan 0.000 0.555 91 A N 1.619 124.443 122.820 0.006 0.000 1.917 91 A HA -0.175 4.146 4.320 0.001 0.000 0.219 91 A C 2.330 179.905 177.584 -0.016 0.000 1.182 91 A CA 1.872 53.909 52.037 -0.000 0.000 0.633 91 A CB -0.864 18.138 19.000 0.003 0.000 0.819 91 A HN 0.945 nan 8.150 nan 0.000 0.448 92 R N -1.153 119.333 120.500 -0.023 0.000 2.062 92 R HA -0.055 4.286 4.340 0.001 0.000 0.229 92 R C 2.048 178.300 176.300 -0.079 0.000 1.128 92 R CA 1.465 57.540 56.100 -0.042 0.000 0.960 92 R CB -0.378 29.900 30.300 -0.038 0.000 0.855 92 R HN 0.407 nan 8.270 nan 0.000 0.432 93 L N 1.232 122.402 121.223 -0.087 0.000 2.083 93 L HA -0.115 4.226 4.340 0.001 0.000 0.209 93 L C 2.477 179.288 176.870 -0.098 0.000 1.083 93 L CA 1.697 56.454 54.840 -0.138 0.000 0.752 93 L CB -0.512 41.488 42.059 -0.099 0.000 0.899 93 L HN 0.098 nan 8.230 nan 0.000 0.433 94 R N 0.202 120.674 120.500 -0.046 0.000 2.081 94 R HA -0.207 4.134 4.340 0.001 0.000 0.235 94 R C 2.325 178.600 176.300 -0.042 0.000 1.131 94 R CA 2.013 58.096 56.100 -0.028 0.000 0.960 94 R CB -0.537 29.759 30.300 -0.006 0.000 0.856 94 R HN 0.381 nan 8.270 nan 0.000 0.436 95 K N -0.316 120.058 120.400 -0.044 0.000 2.044 95 K HA -0.183 4.137 4.320 0.001 0.000 0.210 95 K C 1.901 178.467 176.600 -0.057 0.000 1.049 95 K CA 1.795 58.057 56.287 -0.042 0.000 0.927 95 K CB -0.318 32.161 32.500 -0.036 0.000 0.713 95 K HN 0.230 nan 8.250 nan 0.000 0.443 96 L N 1.716 122.884 121.223 -0.092 0.000 2.093 96 L HA -0.127 4.214 4.340 0.001 0.000 0.208 96 L C 2.206 179.022 176.870 -0.090 0.000 1.085 96 L CA 1.756 56.529 54.840 -0.112 0.000 0.755 96 L CB -0.438 41.481 42.059 -0.233 0.000 0.904 96 L HN 0.280 nan 8.230 nan 0.000 0.435 97 E N -1.073 119.071 120.200 -0.094 0.000 2.085 97 E HA -0.214 4.136 4.350 0.001 0.000 0.194 97 E C 2.072 178.620 176.600 -0.087 0.000 0.994 97 E CA 1.777 58.131 56.400 -0.077 0.000 0.801 97 E CB -0.005 29.663 29.700 -0.053 0.000 0.743 97 E HN 0.392 nan 8.360 nan 0.000 0.453 98 V N 0.978 120.847 119.914 -0.074 0.000 2.358 98 V HA -0.222 3.899 4.120 0.001 0.000 0.246 98 V C 2.024 178.086 176.094 -0.053 0.000 1.047 98 V CA 2.059 64.312 62.300 -0.077 0.000 1.035 98 V CB -0.478 31.320 31.823 -0.043 0.000 0.658 98 V HN 0.275 nan 8.190 nan 0.000 0.452 99 E N 0.385 120.566 120.200 -0.033 0.000 2.085 99 E HA -0.213 4.138 4.350 0.001 0.000 0.194 99 E C 2.296 178.897 176.600 0.002 0.000 0.994 99 E CA 1.432 57.823 56.400 -0.014 0.000 0.801 99 E CB -0.358 29.335 29.700 -0.012 0.000 0.743 99 E HN 0.607 nan 8.360 nan 0.000 0.453 100 A N 1.367 124.197 122.820 0.018 0.000 1.898 100 A HA -0.183 4.138 4.320 0.001 0.000 0.216 100 A C 1.930 179.596 177.584 0.136 0.000 1.181 100 A CA 1.205 53.311 52.037 0.115 0.000 0.620 100 A CB -0.389 18.676 19.000 0.108 0.000 0.819 100 A HN 0.147 nan 8.150 nan 0.000 0.442 101 N N 0.203 118.888 118.700 -0.025 0.000 2.084 101 N HA -0.173 4.567 4.740 0.001 0.000 0.190 101 N C 1.776 177.263 175.510 -0.038 0.000 1.030 101 N CA 1.372 54.355 53.050 -0.111 0.000 0.849 101 N CB -0.430 37.857 38.487 -0.332 0.000 1.012 101 N HN 0.643 nan 8.380 nan 0.000 0.423 102 N N 1.340 120.023 118.700 -0.029 0.000 2.120 102 N HA -0.114 4.627 4.740 0.001 0.000 0.188 102 N C 1.618 177.148 175.510 0.034 0.000 1.024 102 N CA 1.335 54.396 53.050 0.019 0.000 0.852 102 N CB 0.032 38.532 38.487 0.021 0.000 1.003 102 N HN 0.136 nan 8.380 nan 0.000 0.424 103 A N 0.200 123.024 122.820 0.006 0.000 1.898 103 A HA -0.047 4.274 4.320 0.001 0.000 0.216 103 A C 1.939 179.452 177.584 -0.117 0.000 1.181 103 A CA 0.857 52.844 52.037 -0.083 0.000 0.620 103 A CB -0.909 17.984 19.000 -0.179 0.000 0.819 103 A HN 0.332 nan 8.150 nan 0.000 0.442 104 F N 0.074 120.038 119.950 0.023 0.000 2.325 104 F HA -0.087 4.441 4.527 0.001 0.000 0.299 104 F C 2.048 177.933 175.800 0.140 0.000 1.090 104 F CA 1.316 59.363 58.000 0.078 0.000 1.392 104 F CB -0.184 38.810 39.000 -0.010 0.000 1.053 104 F HN 0.204 nan 8.300 nan 0.000 0.521 105 D N 0.032 120.563 120.400 0.219 0.000 2.117 105 D HA -0.166 4.475 4.640 0.001 0.000 0.197 105 D C 2.102 178.495 176.300 0.155 0.000 0.987 105 D CA 1.272 55.375 54.000 0.172 0.000 0.829 105 D CB -0.085 40.804 40.800 0.148 0.000 0.961 105 D HN 0.339 nan 8.370 nan 0.000 0.460 106 Q N -1.140 118.735 119.800 0.125 0.000 2.046 106 Q HA -0.167 4.174 4.340 0.001 0.000 0.200 106 Q C 2.068 178.149 176.000 0.135 0.000 0.975 106 Q CA 1.031 56.892 55.803 0.096 0.000 0.836 106 Q CB -0.304 28.465 28.738 0.052 0.000 0.896 106 Q HN 0.456 nan 8.270 nan 0.000 0.428 107 Y N 1.767 122.095 120.300 0.047 0.000 2.114 107 Y HA -0.344 4.207 4.550 0.001 0.000 0.282 107 Y C 2.515 178.588 175.900 0.290 0.000 1.165 107 Y CA 2.053 60.237 58.100 0.139 0.000 1.148 107 Y CB -0.089 38.400 38.460 0.048 0.000 0.972 107 Y HN -0.062 nan 8.280 nan 0.000 0.504 108 R N 0.254 120.890 120.500 0.227 0.000 2.083 108 R HA -0.223 4.118 4.340 0.001 0.000 0.237 108 R C 2.004 178.400 176.300 0.159 0.000 1.137 108 R CA 2.201 58.406 56.100 0.176 0.000 0.951 108 R CB -0.759 29.597 30.300 0.094 0.000 0.851 108 R HN 0.482 nan 8.270 nan 0.000 0.434 109 D N 0.167 120.628 120.400 0.102 0.000 2.123 109 D HA -0.168 4.473 4.640 0.001 0.000 0.196 109 D C 2.042 178.348 176.300 0.010 0.000 0.992 109 D CA 1.355 55.392 54.000 0.061 0.000 0.833 109 D CB -0.045 40.786 40.800 0.051 0.000 0.954 109 D HN 0.297 nan 8.370 nan 0.000 0.455 110 L N -1.203 120.002 121.223 -0.030 0.000 2.109 110 L HA -0.108 4.233 4.340 0.001 0.000 0.207 110 L C 1.819 178.516 176.870 -0.289 0.000 1.086 110 L CA 0.797 55.545 54.840 -0.153 0.000 0.760 110 L CB -0.259 41.697 42.059 -0.171 0.000 0.910 110 L HN 0.140 nan 8.230 nan 0.000 0.437 111 Y N -2.521 117.609 120.300 -0.283 0.000 2.509 111 Y HA 0.066 4.616 4.550 0.001 0.000 0.270 111 Y C 1.704 177.270 175.900 -0.557 0.000 1.103 111 Y CA 0.624 58.438 58.100 -0.477 0.000 1.278 111 Y CB 0.342 38.339 38.460 -0.771 0.000 1.087 111 Y HN -0.018 nan 8.280 nan 0.000 0.542 112 F N -0.853 119.007 119.950 -0.151 0.000 2.712 112 F HA 0.154 4.682 4.527 0.001 0.000 0.297 112 F C 0.668 176.405 175.800 -0.105 0.000 1.114 112 F CA -0.016 57.885 58.000 -0.165 0.000 1.305 112 F CB 0.143 39.033 39.000 -0.184 0.000 1.086 112 F HN -0.215 nan 8.300 nan 0.000 0.599 113 E N 0.748 120.998 120.200 0.083 0.000 2.440 113 E HA -0.121 4.229 4.350 0.001 0.000 0.246 113 E C 0.487 177.119 176.600 0.054 0.000 1.165 113 E CA 0.358 56.779 56.400 0.035 0.000 0.726 113 E CB -1.588 28.107 29.700 -0.009 0.000 1.271 113 E HN 0.627 nan 8.360 nan 0.000 0.397 114 G N -1.809 107.039 108.800 0.081 0.000 2.351 114 G HA2 0.507 4.468 3.960 0.001 0.000 0.279 114 G HA3 0.507 4.468 3.960 0.001 0.000 0.279 114 G C 0.185 175.120 174.900 0.058 0.000 1.297 114 G CA 0.017 45.157 45.100 0.065 0.000 0.886 114 G HN 0.995 nan 8.290 nan 0.000 0.493 115 G N -2.296 106.533 108.800 0.048 0.000 2.698 115 G HA2 0.307 4.268 3.960 0.001 0.000 0.233 115 G HA3 0.307 4.268 3.960 0.001 0.000 0.233 115 G C -0.397 174.518 174.900 0.024 0.000 1.352 115 G CA 0.512 45.626 45.100 0.024 0.000 0.879 115 G HN 1.860 nan 8.290 nan 0.000 0.567 116 V N 0.417 120.336 119.914 0.008 0.000 2.789 116 V HA 0.837 4.958 4.120 0.001 0.000 0.311 116 V C 0.279 176.383 176.094 0.018 0.000 1.073 116 V CA 0.188 62.520 62.300 0.054 0.000 0.921 116 V CB 2.014 33.886 31.823 0.083 0.000 1.009 116 V HN 1.932 nan 8.190 nan 0.000 0.426 117 S N 2.070 117.803 115.700 0.054 0.000 2.549 117 S HA 0.901 5.371 4.470 0.001 0.000 0.280 117 S C -0.899 173.696 174.600 -0.009 0.000 1.109 117 S CA -0.670 57.544 58.200 0.023 0.000 0.905 117 S CB 2.148 65.379 63.200 0.052 0.000 1.081 117 S HN 0.633 nan 8.310 nan 0.000 0.477 118 S N 0.634 116.277 115.700 -0.095 0.000 2.564 118 S HA 0.796 5.267 4.470 0.001 0.000 0.274 118 S C -1.313 173.019 174.600 -0.447 0.000 1.124 118 S CA -0.726 57.290 58.200 -0.306 0.000 0.869 118 S CB 1.778 64.823 63.200 -0.258 0.000 1.105 118 S HN 0.835 nan 8.310 nan 0.000 0.472 119 V N 2.542 122.058 119.914 -0.663 0.000 2.638 119 V HA 0.553 4.674 4.120 0.001 0.000 0.306 119 V C -1.867 173.816 176.094 -0.686 0.000 1.052 119 V CA -0.641 61.346 62.300 -0.521 0.000 0.885 119 V CB 1.365 33.007 31.823 -0.302 0.000 0.999 119 V HN 0.884 nan 8.190 nan 0.000 0.424 120 Y N 4.218 124.553 120.300 0.058 0.000 2.425 120 Y HA 0.750 5.300 4.550 0.001 0.000 0.344 120 Y C -0.135 175.884 175.900 0.197 0.000 0.969 120 Y CA -0.897 57.287 58.100 0.140 0.000 1.052 120 Y CB 1.772 40.374 38.460 0.237 0.000 1.215 120 Y HN 0.398 nan 8.280 nan 0.000 0.451 121 L N 2.565 123.971 121.223 0.305 0.000 2.333 121 L HA 0.639 4.980 4.340 0.001 0.000 0.269 121 L C -1.117 175.976 176.870 0.371 0.000 1.010 121 L CA -0.920 54.011 54.840 0.152 0.000 0.818 121 L CB 2.062 44.121 42.059 -0.002 0.000 1.306 121 L HN 0.860 nan 8.230 nan 0.000 0.430 122 W N -0.432 120.935 121.300 0.112 0.000 3.083 122 W HA 0.525 5.186 4.660 0.001 0.000 0.333 122 W C -1.132 175.453 176.519 0.111 0.000 1.217 122 W CA -0.840 56.562 57.345 0.096 0.000 1.170 122 W CB 0.580 30.098 29.460 0.096 0.000 1.437 122 W HN 0.196 nan 8.180 nan 0.000 0.557 123 D N 1.728 122.284 120.400 0.260 0.000 2.341 123 D HA 0.482 5.122 4.640 0.001 0.000 0.245 123 D C -0.309 176.084 176.300 0.154 0.000 1.106 123 D CA 0.169 54.259 54.000 0.150 0.000 0.905 123 D CB 1.408 42.271 40.800 0.105 0.000 1.202 123 D HN 0.418 nan 8.370 nan 0.000 0.426 124 L N 1.110 122.372 121.223 0.066 0.000 2.303 124 L HA 0.239 4.579 4.340 0.001 0.000 0.256 124 L C 1.232 178.063 176.870 -0.064 0.000 1.034 124 L CA -0.976 53.873 54.840 0.015 0.000 0.832 124 L CB 1.548 43.591 42.059 -0.028 0.000 1.403 124 L HN 0.172 nan 8.230 nan 0.000 0.419 125 D N -0.678 119.612 120.400 -0.183 0.000 2.123 125 D HA -0.163 4.478 4.640 0.001 0.000 0.196 125 D C 1.000 177.023 176.300 -0.461 0.000 0.992 125 D CA 2.072 55.831 54.000 -0.401 0.000 0.833 125 D CB 0.028 40.420 40.800 -0.680 0.000 0.954 125 D HN 0.572 nan 8.370 nan 0.000 0.455 126 H N -1.445 117.627 119.070 0.003 0.000 2.512 126 H HA 0.505 5.062 4.556 0.001 0.000 0.276 126 H C 1.011 176.323 175.328 -0.028 0.000 1.126 126 H CA -0.100 55.943 56.048 -0.009 0.000 1.060 126 H CB 1.184 30.934 29.762 -0.019 0.000 1.646 126 H HN 0.171 nan 8.280 nan 0.000 0.571 127 G N 0.367 109.181 108.800 0.024 0.000 2.570 127 G HA2 0.234 4.194 3.960 0.001 0.000 0.072 127 G HA3 0.234 4.194 3.960 0.001 0.000 0.072 127 G C -1.429 173.528 174.900 0.095 0.000 1.030 127 G CA -0.159 44.956 45.100 0.024 0.000 1.277 127 G HN 0.240 nan 8.290 nan 0.000 0.559 128 F N -1.241 118.575 119.950 -0.223 0.000 2.858 128 F HA 0.908 5.436 4.527 0.001 0.000 0.319 128 F C -0.568 174.971 175.800 -0.435 0.000 1.166 128 F CA -0.804 57.020 58.000 -0.293 0.000 0.899 128 F CB 1.121 39.965 39.000 -0.260 0.000 1.332 128 F HN 1.395 nan 8.300 nan 0.000 0.461 129 A N 0.164 122.631 122.820 -0.587 0.000 2.527 129 A HA 1.015 5.336 4.320 0.001 0.000 0.293 129 A C -0.739 176.108 177.584 -1.227 0.000 1.117 129 A CA -0.515 50.915 52.037 -1.011 0.000 0.723 129 A CB 1.414 19.705 19.000 -1.181 0.000 1.313 129 A HN 2.073 nan 8.150 nan 0.000 0.411 130 G N -1.451 106.701 108.800 -1.080 0.000 2.660 130 G HA2 0.637 4.598 3.960 0.001 0.000 0.290 130 G HA3 0.637 4.598 3.960 0.001 0.000 0.290 130 G C -1.943 172.734 174.900 -0.372 0.000 1.432 130 G CA -0.098 44.556 45.100 -0.743 0.000 0.807 130 G HN 1.666 nan 8.290 nan 0.000 0.485 131 V N 0.229 120.128 119.914 -0.026 0.000 2.656 131 V HA 0.754 4.875 4.120 0.001 0.000 0.307 131 V C -1.181 174.893 176.094 -0.034 0.000 1.051 131 V CA -0.831 61.505 62.300 0.059 0.000 0.893 131 V CB 1.486 33.461 31.823 0.253 0.000 0.999 131 V HN 0.585 nan 8.190 nan 0.000 0.426 132 I N 7.229 127.743 120.570 -0.093 0.000 2.378 132 I HA 0.510 4.681 4.170 0.001 0.000 0.291 132 I C -0.427 175.691 176.117 0.002 0.000 0.992 132 I CA -0.065 61.100 61.300 -0.224 0.000 1.154 132 I CB 1.677 39.315 38.000 -0.604 0.000 1.315 132 I HN 0.390 nan 8.210 nan 0.000 0.448 133 L N 7.175 128.397 121.223 -0.001 0.000 2.341 133 L HA 0.676 5.017 4.340 0.001 0.000 0.278 133 L C -0.714 176.191 176.870 0.058 0.000 1.005 133 L CA -0.533 54.352 54.840 0.074 0.000 0.818 133 L CB 1.574 43.703 42.059 0.116 0.000 1.259 133 L HN 0.454 nan 8.230 nan 0.000 0.418 134 I N 3.206 123.834 120.570 0.096 0.000 2.569 134 I HA 0.423 4.594 4.170 0.001 0.000 0.290 134 I C -0.674 175.488 176.117 0.076 0.000 1.088 134 I CA -0.586 60.717 61.300 0.006 0.000 1.047 134 I CB 2.492 40.400 38.000 -0.153 0.000 1.237 134 I HN 0.513 nan 8.210 nan 0.000 0.421 135 K N 5.182 125.592 120.400 0.016 0.000 2.471 135 K HA 0.579 4.900 4.320 0.001 0.000 0.252 135 K C -1.329 175.306 176.600 0.059 0.000 0.938 135 K CA -0.782 55.571 56.287 0.109 0.000 0.796 135 K CB 1.932 34.487 32.500 0.091 0.000 1.161 135 K HN 0.467 nan 8.250 nan 0.000 0.425 136 K N 2.894 123.394 120.400 0.166 0.000 2.545 136 K HA 0.518 4.838 4.320 0.001 0.000 0.252 136 K C -1.661 175.069 176.600 0.217 0.000 0.948 136 K CA -0.408 55.973 56.287 0.156 0.000 0.827 136 K CB 1.795 34.407 32.500 0.187 0.000 1.128 136 K HN 0.592 nan 8.250 nan 0.000 0.429 137 A N 2.366 125.285 122.820 0.164 0.000 2.282 137 A HA 0.769 5.090 4.320 0.001 0.000 0.319 137 A C -0.015 177.646 177.584 0.128 0.000 1.121 137 A CA -0.444 51.696 52.037 0.172 0.000 0.836 137 A CB 1.177 20.273 19.000 0.160 0.000 1.146 137 A HN 0.796 nan 8.150 nan 0.000 0.494 138 G N 1.331 110.199 108.800 0.112 0.000 3.039 138 G HA2 0.526 4.487 3.960 0.001 0.000 0.329 138 G HA3 0.526 4.487 3.960 0.001 0.000 0.329 138 G C -1.179 173.752 174.900 0.052 0.000 1.361 138 G CA -0.303 44.832 45.100 0.058 0.000 1.088 138 G HN 0.605 nan 8.290 nan 0.000 0.501 139 D N 0.796 121.232 120.400 0.061 0.000 2.342 139 D HA 0.636 5.277 4.640 0.001 0.000 0.243 139 D C 0.785 177.108 176.300 0.038 0.000 1.019 139 D CA 0.231 54.267 54.000 0.060 0.000 0.864 139 D CB 2.256 43.099 40.800 0.073 0.000 1.315 139 D HN 0.646 nan 8.370 nan 0.000 0.468 140 G N 0.164 108.984 108.800 0.033 0.000 2.276 140 G HA2 -0.032 3.929 3.960 0.001 0.000 0.177 140 G HA3 -0.032 3.929 3.960 0.001 0.000 0.177 140 G C -0.083 174.827 174.900 0.016 0.000 1.017 140 G CA 0.181 45.294 45.100 0.023 0.000 0.750 140 G HN 0.570 nan 8.290 nan 0.000 0.506 141 S N -0.911 114.800 115.700 0.017 0.000 2.533 141 S HA 0.601 5.072 4.470 0.001 0.000 0.271 141 S C 0.787 175.399 174.600 0.019 0.000 1.143 141 S CA -0.115 58.092 58.200 0.011 0.000 0.891 141 S CB 1.353 64.552 63.200 -0.002 0.000 1.105 141 S HN 0.191 nan 8.310 nan 0.000 0.468 142 K N 2.036 122.448 120.400 0.019 0.000 2.305 142 K HA 0.160 4.481 4.320 0.001 0.000 0.199 142 K C 1.393 178.007 176.600 0.023 0.000 1.047 142 K CA 0.629 56.932 56.287 0.027 0.000 0.976 142 K CB 0.098 32.613 32.500 0.024 0.000 0.765 142 K HN 0.482 nan 8.250 nan 0.000 0.474 143 K N 0.164 120.570 120.400 0.010 0.000 2.284 143 K HA 0.178 4.499 4.320 0.001 0.000 0.198 143 K C 0.288 176.881 176.600 -0.012 0.000 1.048 143 K CA 0.571 56.860 56.287 0.003 0.000 0.987 143 K CB 0.623 33.121 32.500 -0.003 0.000 0.800 143 K HN 0.023 nan 8.250 nan 0.000 0.486 144 I N 1.729 122.285 120.570 -0.024 0.000 2.548 144 I HA 0.222 4.393 4.170 0.001 0.000 0.287 144 I C -1.205 174.864 176.117 -0.079 0.000 1.103 144 I CA -0.767 60.498 61.300 -0.058 0.000 1.049 144 I CB 2.063 40.030 38.000 -0.056 0.000 1.232 144 I HN -0.116 nan 8.210 nan 0.000 0.429 145 K N 3.896 124.197 120.400 -0.164 0.000 2.480 145 K HA 0.949 5.269 4.320 0.001 0.000 0.258 145 K C -0.535 175.743 176.600 -0.538 0.000 0.990 145 K CA -1.064 55.079 56.287 -0.241 0.000 0.857 145 K CB 3.142 35.545 32.500 -0.162 0.000 1.384 145 K HN 0.737 nan 8.250 nan 0.000 0.446 146 G N -0.322 108.192 108.800 -0.476 0.000 2.506 146 G HA2 0.517 4.477 3.960 0.001 0.000 0.292 146 G HA3 0.517 4.477 3.960 0.001 0.000 0.292 146 G C -1.965 172.947 174.900 0.019 0.000 1.425 146 G CA -0.509 44.295 45.100 -0.492 0.000 0.788 146 G HN 0.651 nan 8.290 nan 0.000 0.490 147 C N 0.313 119.756 119.300 0.238 0.000 3.006 147 C HA 0.792 5.252 4.460 0.001 0.000 0.359 147 C C -1.836 173.386 174.990 0.388 0.000 1.103 147 C CA -0.733 58.507 59.018 0.370 0.000 1.286 147 C CB 0.924 28.948 27.740 0.473 0.000 1.694 147 C HN 0.907 nan 8.230 nan 0.000 0.511 148 W N 5.309 126.717 121.300 0.180 0.000 2.529 148 W HA 0.631 5.292 4.660 0.001 0.000 0.321 148 W C -1.619 174.983 176.519 0.139 0.000 1.047 148 W CA -0.224 57.226 57.345 0.176 0.000 1.216 148 W CB 1.618 31.228 29.460 0.250 0.000 1.357 148 W HN 0.767 nan 8.180 nan 0.000 0.489 149 D N 3.314 123.700 120.400 -0.023 0.000 2.593 149 D HA 0.337 4.977 4.640 0.001 0.000 0.251 149 D C -0.761 175.403 176.300 -0.228 0.000 1.140 149 D CA -0.089 53.921 54.000 0.017 0.000 0.855 149 D CB 2.160 42.963 40.800 0.005 0.000 1.267 149 D HN 0.221 nan 8.370 nan 0.000 0.532 150 S N 1.309 117.028 115.700 0.032 0.000 2.536 150 S HA 0.791 5.261 4.470 0.001 0.000 0.298 150 S C -0.618 173.958 174.600 -0.040 0.000 1.083 150 S CA -0.945 57.233 58.200 -0.038 0.000 0.995 150 S CB 1.496 64.852 63.200 0.260 0.000 1.058 150 S HN 0.513 nan 8.310 nan 0.000 0.488 151 I N 1.802 122.243 120.570 -0.215 0.000 2.534 151 I HA 0.496 4.667 4.170 0.001 0.000 0.288 151 I C -1.565 174.364 176.117 -0.312 0.000 1.077 151 I CA -0.429 60.794 61.300 -0.129 0.000 1.051 151 I CB 1.328 39.324 38.000 -0.006 0.000 1.234 151 I HN 0.806 nan 8.210 nan 0.000 0.425 152 H N 6.608 125.685 119.070 0.013 0.000 2.589 152 H HA 0.427 4.984 4.556 0.001 0.000 0.335 152 H C -1.057 174.245 175.328 -0.043 0.000 1.019 152 H CA -0.640 55.395 56.048 -0.022 0.000 1.213 152 H CB 2.252 31.971 29.762 -0.073 0.000 1.472 152 H HN 0.301 nan 8.280 nan 0.000 0.508 153 V N 4.504 124.454 119.914 0.061 0.000 2.350 153 V HA 0.146 4.266 4.120 0.001 0.000 0.276 153 V C 0.188 176.256 176.094 -0.043 0.000 1.028 153 V CA -0.623 61.674 62.300 -0.006 0.000 0.860 153 V CB 1.837 33.675 31.823 0.025 0.000 0.990 153 V HN 0.432 nan 8.190 nan 0.000 0.453 154 V N 5.440 125.272 119.914 -0.136 0.000 2.513 154 V HA 0.612 4.733 4.120 0.001 0.000 0.299 154 V C -0.384 175.545 176.094 -0.276 0.000 1.035 154 V CA -0.269 61.938 62.300 -0.154 0.000 0.889 154 V CB 2.098 33.847 31.823 -0.123 0.000 0.988 154 V HN 1.015 nan 8.190 nan 0.000 0.440 155 E N 4.687 124.743 120.200 -0.240 0.000 2.176 155 E HA 0.586 4.937 4.350 0.001 0.000 0.267 155 E C -1.403 174.946 176.600 -0.418 0.000 0.893 155 E CA -0.604 55.603 56.400 -0.322 0.000 0.761 155 E CB 2.378 31.976 29.700 -0.169 0.000 1.133 155 E HN 0.529 nan 8.360 nan 0.000 0.409 156 V N 3.179 122.693 119.914 -0.667 0.000 2.384 156 V HA 0.259 4.379 4.120 0.001 0.000 0.287 156 V C -0.248 175.507 176.094 -0.566 0.000 1.020 156 V CA -0.736 61.055 62.300 -0.848 0.000 0.850 156 V CB 1.442 32.415 31.823 -1.418 0.000 0.987 156 V HN 0.666 nan 8.190 nan 0.000 0.436 157 Q N 3.633 123.195 119.800 -0.397 0.000 2.357 157 Q HA 0.326 4.666 4.340 0.001 0.000 0.266 157 Q C -0.511 175.401 176.000 -0.146 0.000 1.021 157 Q CA -0.484 55.214 55.803 -0.174 0.000 0.784 157 Q CB 1.557 30.264 28.738 -0.052 0.000 1.243 157 Q HN 0.807 nan 8.270 nan 0.000 0.465 158 E N 3.523 123.681 120.200 -0.070 0.000 2.384 158 E HA 0.177 4.528 4.350 0.001 0.000 0.266 158 E C -0.468 176.139 176.600 0.011 0.000 1.012 158 E CA 0.320 56.730 56.400 0.017 0.000 0.901 158 E CB 1.086 30.845 29.700 0.098 0.000 0.967 158 E HN 0.323 nan 8.360 nan 0.000 0.435 159 K N 0.537 120.948 120.400 0.017 0.000 2.372 159 K HA 0.294 4.615 4.320 0.001 0.000 0.251 159 K C -0.184 176.424 176.600 0.014 0.000 1.055 159 K CA -1.136 55.153 56.287 0.004 0.000 0.879 159 K CB 1.723 34.223 32.500 -0.000 0.000 1.384 159 K HN 0.440 nan 8.250 nan 0.000 0.465 160 S N 0.633 116.335 115.700 0.004 0.000 3.559 160 S HA -0.166 4.304 4.470 0.001 0.000 0.369 160 S C -0.203 174.402 174.600 0.009 0.000 0.987 160 S CA 1.016 59.220 58.200 0.006 0.000 1.187 160 S CB -1.562 61.645 63.200 0.012 0.000 0.914 160 S HN 0.730 nan 8.310 nan 0.000 0.480 161 S N -1.770 113.935 115.700 0.009 0.000 3.533 161 S HA -0.160 4.311 4.470 0.001 0.000 0.347 161 S C 1.475 176.087 174.600 0.020 0.000 1.101 161 S CA 1.067 59.275 58.200 0.013 0.000 1.009 161 S CB -1.845 61.360 63.200 0.009 0.000 0.916 161 S HN 2.475 nan 8.310 nan 0.000 0.496 162 G N 0.142 108.959 108.800 0.029 0.000 2.143 162 G HA2 -0.336 3.625 3.960 0.001 0.000 0.249 162 G HA3 -0.336 3.625 3.960 0.001 0.000 0.249 162 G C 0.517 175.428 174.900 0.018 0.000 0.981 162 G CA 0.544 45.666 45.100 0.037 0.000 0.665 162 G HN 0.639 nan 8.290 nan 0.000 0.528 163 R N 0.065 120.575 120.500 0.018 0.000 2.280 163 R HA 0.246 4.587 4.340 0.001 0.000 0.195 163 R C 1.315 177.632 176.300 0.028 0.000 0.935 163 R CA 1.365 57.472 56.100 0.013 0.000 1.033 163 R CB 0.265 30.572 30.300 0.011 0.000 0.964 163 R HN 0.633 nan 8.270 nan 0.000 0.489 164 T N -3.039 111.542 114.554 0.045 0.000 2.812 164 T HA 0.822 5.173 4.350 0.001 0.000 0.294 164 T C -1.093 173.660 174.700 0.088 0.000 1.159 164 T CA -0.902 61.244 62.100 0.077 0.000 1.008 164 T CB 2.393 71.302 68.868 0.070 0.000 1.289 164 T HN 0.021 nan 8.240 nan 0.000 0.514 165 A N 0.477 123.364 122.820 0.112 0.000 2.594 165 A HA 0.698 5.019 4.320 0.001 0.000 0.295 165 A C -1.592 175.949 177.584 -0.071 0.000 1.071 165 A CA -0.815 51.201 52.037 -0.035 0.000 0.685 165 A CB 1.135 20.047 19.000 -0.147 0.000 1.285 165 A HN 1.166 nan 8.150 nan 0.000 0.405 166 H N 0.141 119.048 119.070 -0.272 0.000 2.489 166 H HA 0.658 5.215 4.556 0.001 0.000 0.322 166 H C -1.754 173.336 175.328 -0.396 0.000 1.091 166 H CA 0.077 56.014 56.048 -0.185 0.000 1.291 166 H CB 0.479 30.174 29.762 -0.113 0.000 1.436 166 H HN 0.496 nan 8.280 nan 0.000 0.480 167 Y N 3.449 123.440 120.300 -0.516 0.000 2.341 167 Y HA 0.355 4.906 4.550 0.001 0.000 0.338 167 Y C -0.182 175.445 175.900 -0.455 0.000 0.965 167 Y CA -0.862 57.005 58.100 -0.387 0.000 1.108 167 Y CB 1.538 39.852 38.460 -0.244 0.000 1.180 167 Y HN 0.449 nan 8.280 nan 0.000 0.458 168 K N 3.893 124.189 120.400 -0.173 0.000 2.413 168 K HA 0.556 4.877 4.320 0.001 0.000 0.257 168 K C -1.684 174.887 176.600 -0.049 0.000 0.946 168 K CA -0.857 55.368 56.287 -0.104 0.000 0.823 168 K CB 2.164 34.639 32.500 -0.041 0.000 1.109 168 K HN 0.387 nan 8.250 nan 0.000 0.427 169 L N 2.015 123.227 121.223 -0.018 0.000 2.333 169 L HA 0.464 4.805 4.340 0.001 0.000 0.280 169 L C -1.102 175.788 176.870 0.033 0.000 1.004 169 L CA 0.138 54.984 54.840 0.010 0.000 0.820 169 L CB 2.066 44.137 42.059 0.019 0.000 1.247 169 L HN 0.545 nan 8.230 nan 0.000 0.416 170 T N 3.193 117.774 114.554 0.044 0.000 2.815 170 T HA 0.642 4.993 4.350 0.001 0.000 0.289 170 T C -0.668 174.057 174.700 0.041 0.000 1.000 170 T CA -0.502 61.625 62.100 0.045 0.000 0.958 170 T CB 1.093 69.988 68.868 0.045 0.000 0.944 170 T HN 0.610 nan 8.240 nan 0.000 0.442 171 S N 2.204 117.918 115.700 0.023 0.000 2.521 171 S HA 0.741 5.212 4.470 0.001 0.000 0.295 171 S C -0.365 174.172 174.600 -0.105 0.000 1.098 171 S CA -0.822 57.335 58.200 -0.072 0.000 0.999 171 S CB 1.829 65.062 63.200 0.055 0.000 1.034 171 S HN 0.635 nan 8.310 nan 0.000 0.483 172 T N 2.143 116.584 114.554 -0.189 0.000 2.841 172 T HA 0.526 4.876 4.350 0.001 0.000 0.285 172 T C -0.775 173.781 174.700 -0.240 0.000 0.991 172 T CA -0.452 61.555 62.100 -0.154 0.000 0.966 172 T CB 1.269 70.076 68.868 -0.101 0.000 0.962 172 T HN 0.355 nan 8.240 nan 0.000 0.438 173 V N 4.804 124.560 119.914 -0.264 0.000 2.459 173 V HA 0.535 4.656 4.120 0.001 0.000 0.295 173 V C -0.253 175.621 176.094 -0.366 0.000 1.029 173 V CA -0.754 61.269 62.300 -0.462 0.000 0.874 173 V CB 1.599 33.016 31.823 -0.677 0.000 0.985 173 V HN 0.853 nan 8.190 nan 0.000 0.438 174 M N 5.722 125.104 119.600 -0.363 0.000 2.364 174 M HA 0.658 5.138 4.480 0.001 0.000 0.334 174 M C -1.220 174.965 176.300 -0.191 0.000 1.107 174 M CA -0.623 54.565 55.300 -0.187 0.000 0.988 174 M CB 1.960 34.511 32.600 -0.082 0.000 1.673 174 M HN 0.479 nan 8.290 nan 0.000 0.441 175 L N 3.725 124.930 121.223 -0.030 0.000 2.470 175 L HA 0.709 5.049 4.340 0.001 0.000 0.268 175 L C -2.269 174.794 176.870 0.322 0.000 0.964 175 L CA 0.034 54.896 54.840 0.036 0.000 0.839 175 L CB 1.708 43.606 42.059 -0.268 0.000 1.276 175 L HN 0.805 nan 8.230 nan 0.000 0.403 176 W N 6.855 128.241 121.300 0.144 0.000 2.883 176 W HA 0.784 5.444 4.660 0.001 0.000 0.335 176 W C -2.392 174.245 176.519 0.197 0.000 1.083 176 W CA -0.979 56.475 57.345 0.182 0.000 1.233 176 W CB 1.550 31.081 29.460 0.117 0.000 1.412 176 W HN 0.448 nan 8.180 nan 0.000 0.490 177 L N 4.579 125.541 121.223 -0.435 0.000 2.409 177 L HA 0.537 4.878 4.340 0.001 0.000 0.262 177 L C -0.572 175.920 176.870 -0.629 0.000 0.992 177 L CA -0.801 53.676 54.840 -0.606 0.000 0.817 177 L CB 2.327 44.349 42.059 -0.063 0.000 1.350 177 L HN 0.522 nan 8.230 nan 0.000 0.411 178 Q N 1.118 120.559 119.800 -0.599 0.000 2.271 178 Q HA 0.689 5.030 4.340 0.001 0.000 0.268 178 Q C -1.547 174.386 176.000 -0.112 0.000 1.021 178 Q CA -0.555 55.134 55.803 -0.190 0.000 0.802 178 Q CB 2.393 31.149 28.738 0.030 0.000 1.282 178 Q HN 0.769 nan 8.270 nan 0.000 0.431 179 T N 0.570 115.106 114.554 -0.030 0.000 2.863 179 T HA 0.585 4.936 4.350 0.001 0.000 0.285 179 T C -0.525 174.183 174.700 0.014 0.000 1.009 179 T CA -0.858 61.232 62.100 -0.018 0.000 0.989 179 T CB 1.198 70.054 68.868 -0.020 0.000 1.004 179 T HN 0.546 nan 8.240 nan 0.000 0.455 180 N N 2.562 121.270 118.700 0.013 0.000 2.573 180 N HA 0.342 5.082 4.740 0.001 0.000 0.262 180 N C -1.043 174.475 175.510 0.013 0.000 1.029 180 N CA -0.625 52.438 53.050 0.023 0.000 0.882 180 N CB 2.126 40.632 38.487 0.032 0.000 1.204 180 N HN 0.562 nan 8.380 nan 0.000 0.519 181 K N 0.039 120.446 120.400 0.011 0.000 2.444 181 K HA 0.427 4.748 4.320 0.001 0.000 0.252 181 K C 0.730 177.334 176.600 0.008 0.000 0.993 181 K CA -0.692 55.598 56.287 0.006 0.000 0.847 181 K CB 1.904 34.404 32.500 -0.000 0.000 1.340 181 K HN 0.089 nan 8.250 nan 0.000 0.446 182 T N -0.052 114.505 114.554 0.005 0.000 2.770 182 T HA -0.097 4.254 4.350 0.001 0.000 0.263 182 T C 1.665 176.369 174.700 0.007 0.000 1.039 182 T CA 1.718 63.822 62.100 0.006 0.000 1.142 182 T CB -0.227 68.644 68.868 0.004 0.000 0.868 182 T HN 0.835 nan 8.240 nan 0.000 0.435 183 G N 1.178 109.980 108.800 0.005 0.000 2.396 183 G HA2 -0.110 3.851 3.960 0.001 0.000 0.214 183 G HA3 -0.110 3.851 3.960 0.001 0.000 0.214 183 G C 1.651 176.556 174.900 0.008 0.000 1.166 183 G CA 1.016 46.119 45.100 0.005 0.000 0.793 183 G HN 0.608 nan 8.290 nan 0.000 0.533 184 S N -0.289 115.416 115.700 0.009 0.000 2.557 184 S HA 0.468 4.939 4.470 0.001 0.000 0.223 184 S C 1.449 176.060 174.600 0.018 0.000 0.969 184 S CA 0.752 58.960 58.200 0.013 0.000 0.927 184 S CB 0.162 63.370 63.200 0.013 0.000 0.806 184 S HN 1.378 nan 8.310 nan 0.000 0.489 185 G N 1.510 110.320 108.800 0.017 0.000 2.547 185 G HA2 -0.252 3.709 3.960 0.001 0.000 0.271 185 G HA3 -0.252 3.709 3.960 0.001 0.000 0.271 185 G C -0.227 174.689 174.900 0.027 0.000 1.209 185 G CA 0.084 45.197 45.100 0.021 0.000 0.959 185 G HN 0.644 nan 8.290 nan 0.000 0.563 186 T N 1.680 116.254 114.554 0.034 0.000 2.767 186 T HA 0.629 4.980 4.350 0.001 0.000 0.288 186 T C 0.365 175.096 174.700 0.051 0.000 0.963 186 T CA 0.215 62.343 62.100 0.046 0.000 1.019 186 T CB 0.877 69.777 68.868 0.055 0.000 0.923 186 T HN 0.495 nan 8.240 nan 0.000 0.468 187 M N 3.771 123.404 119.600 0.056 0.000 2.321 187 M HA 0.398 4.879 4.480 0.001 0.000 0.315 187 M C -0.369 175.987 176.300 0.093 0.000 1.052 187 M CA -0.687 54.653 55.300 0.066 0.000 0.936 187 M CB 1.593 34.228 32.600 0.059 0.000 1.639 187 M HN 0.389 nan 8.290 nan 0.000 0.433 188 N N 4.135 122.907 118.700 0.120 0.000 2.399 188 N HA 0.575 5.316 4.740 0.001 0.000 0.280 188 N C -1.750 173.863 175.510 0.171 0.000 1.008 188 N CA -0.316 52.851 53.050 0.195 0.000 0.894 188 N CB 2.287 40.916 38.487 0.237 0.000 1.273 188 N HN 0.572 nan 8.380 nan 0.000 0.486 189 L N 1.489 122.833 121.223 0.202 0.000 2.333 189 L HA 0.720 5.061 4.340 0.001 0.000 0.280 189 L C 0.510 177.562 176.870 0.303 0.000 1.004 189 L CA -0.674 54.252 54.840 0.142 0.000 0.820 189 L CB 2.055 44.202 42.059 0.146 0.000 1.247 189 L HN 0.487 nan 8.230 nan 0.000 0.416 190 G N 1.087 109.986 108.800 0.165 0.000 2.696 190 G HA2 0.788 4.749 3.960 0.001 0.000 0.295 190 G HA3 0.788 4.749 3.960 0.001 0.000 0.295 190 G C -0.851 174.103 174.900 0.091 0.000 1.398 190 G CA -0.058 45.200 45.100 0.264 0.000 0.920 190 G HN 0.912 nan 8.290 nan 0.000 0.492 191 G N -0.721 108.191 108.800 0.188 0.000 2.351 191 G HA2 0.718 4.679 3.960 0.001 0.000 0.279 191 G HA3 0.718 4.679 3.960 0.001 0.000 0.279 191 G C -0.529 174.466 174.900 0.159 0.000 1.297 191 G CA 0.908 46.082 45.100 0.123 0.000 0.886 191 G HN 2.306 nan 8.290 nan 0.000 0.493 192 S N -1.781 113.984 115.700 0.107 0.000 2.615 192 S HA 0.786 5.257 4.470 0.001 0.000 0.268 192 S C -1.929 172.678 174.600 0.013 0.000 1.146 192 S CA -0.368 57.846 58.200 0.024 0.000 0.818 192 S CB 1.873 65.062 63.200 -0.019 0.000 1.111 192 S HN 2.221 nan 8.310 nan 0.000 0.465 193 L N 0.714 121.913 121.223 -0.039 0.000 2.493 193 L HA 0.786 5.127 4.340 0.001 0.000 0.265 193 L C -1.111 175.730 176.870 -0.048 0.000 0.954 193 L CA 0.232 55.054 54.840 -0.029 0.000 0.844 193 L CB 2.207 44.252 42.059 -0.025 0.000 1.302 193 L HN 0.966 nan 8.230 nan 0.000 0.405 194 T N 4.581 119.120 114.554 -0.026 0.000 2.823 194 T HA 0.769 5.120 4.350 0.001 0.000 0.279 194 T C -0.634 174.064 174.700 -0.003 0.000 0.998 194 T CA -0.720 61.367 62.100 -0.022 0.000 0.994 194 T CB 1.336 70.196 68.868 -0.013 0.000 0.960 194 T HN 0.421 nan 8.240 nan 0.000 0.448 195 R N 1.819 122.322 120.500 0.006 0.000 2.808 195 R HA 0.545 4.886 4.340 0.001 0.000 0.272 195 R C -0.985 175.334 176.300 0.031 0.000 0.995 195 R CA -0.799 55.315 56.100 0.022 0.000 0.917 195 R CB 2.369 32.689 30.300 0.033 0.000 1.217 195 R HN 0.635 nan 8.270 nan 0.000 0.471 196 Q N 0.977 120.796 119.800 0.032 0.000 2.397 196 Q HA 0.637 4.978 4.340 0.001 0.000 0.275 196 Q C -1.244 174.775 176.000 0.032 0.000 1.090 196 Q CA -0.835 54.989 55.803 0.034 0.000 0.809 196 Q CB 3.127 31.884 28.738 0.032 0.000 1.362 196 Q HN 0.409 nan 8.270 nan 0.000 0.431 197 M N 1.350 120.965 119.600 0.026 0.000 2.371 197 M HA 0.390 4.871 4.480 0.001 0.000 0.287 197 M C -2.125 174.174 176.300 -0.002 0.000 1.149 197 M CA 0.033 55.344 55.300 0.017 0.000 0.929 197 M CB 2.403 35.011 32.600 0.014 0.000 1.683 197 M HN 0.486 nan 8.290 nan 0.000 0.470 198 E N 3.543 123.743 120.200 -0.000 0.000 2.256 198 E HA 0.630 4.981 4.350 0.001 0.000 0.268 198 E C -1.509 175.070 176.600 -0.035 0.000 0.877 198 E CA -0.967 55.399 56.400 -0.056 0.000 0.757 198 E CB 2.430 32.160 29.700 0.050 0.000 1.183 198 E HN 0.528 nan 8.360 nan 0.000 0.418 199 K N 1.786 122.119 120.400 -0.111 0.000 2.498 199 K HA 0.344 4.665 4.320 0.001 0.000 0.254 199 K C -1.543 175.099 176.600 0.069 0.000 0.933 199 K CA -0.961 55.329 56.287 0.005 0.000 0.806 199 K CB 2.019 34.516 32.500 -0.004 0.000 1.301 199 K HN 0.349 nan 8.250 nan 0.000 0.432 200 D N 2.038 122.541 120.400 0.170 0.000 2.210 200 D HA 0.290 4.931 4.640 0.001 0.000 0.249 200 D C -0.431 175.975 176.300 0.177 0.000 1.062 200 D CA 0.069 54.200 54.000 0.219 0.000 0.891 200 D CB 1.121 42.032 40.800 0.185 0.000 1.186 200 D HN 0.217 nan 8.370 nan 0.000 0.432 201 E N -0.093 120.251 120.200 0.240 0.000 2.367 201 E HA 0.300 4.650 4.350 0.001 0.000 0.273 201 E C -0.463 176.233 176.600 0.159 0.000 0.903 201 E CA -0.759 55.730 56.400 0.148 0.000 0.764 201 E CB 1.653 31.386 29.700 0.054 0.000 1.252 201 E HN 0.432 nan 8.360 nan 0.000 0.446 202 T N -1.765 112.839 114.554 0.084 0.000 2.919 202 T HA 0.418 4.769 4.350 0.001 0.000 0.302 202 T C 0.236 174.973 174.700 0.061 0.000 1.031 202 T CA -0.560 61.579 62.100 0.065 0.000 1.127 202 T CB 0.483 69.369 68.868 0.031 0.000 0.952 202 T HN 0.106 nan 8.240 nan 0.000 0.540 203 V N 3.725 123.663 119.914 0.039 0.000 2.448 203 V HA 0.729 4.850 4.120 0.001 0.000 0.295 203 V C 0.245 176.314 176.094 -0.042 0.000 1.025 203 V CA -0.434 61.852 62.300 -0.023 0.000 0.859 203 V CB 1.147 32.918 31.823 -0.087 0.000 0.988 203 V HN 1.356 nan 8.190 nan 0.000 0.431 204 S N 1.910 117.579 115.700 -0.052 0.000 2.752 204 S HA 0.430 4.901 4.470 0.001 0.000 0.284 204 S C 0.286 174.860 174.600 -0.044 0.000 1.189 204 S CA -0.617 57.559 58.200 -0.040 0.000 0.835 204 S CB 1.587 64.774 63.200 -0.022 0.000 1.192 204 S HN 0.405 nan 8.310 nan 0.000 0.506 205 D N 1.690 122.072 120.400 -0.031 0.000 2.123 205 D HA -0.071 4.569 4.640 0.001 0.000 0.196 205 D C 2.053 178.339 176.300 -0.025 0.000 0.992 205 D CA 2.255 56.239 54.000 -0.026 0.000 0.833 205 D CB -0.366 40.423 40.800 -0.019 0.000 0.954 205 D HN 0.627 nan 8.370 nan 0.000 0.455 206 S N -1.781 113.905 115.700 -0.022 0.000 2.558 206 S HA 0.094 4.565 4.470 0.001 0.000 0.217 206 S C 1.056 175.641 174.600 -0.025 0.000 0.975 206 S CA -0.145 58.042 58.200 -0.021 0.000 0.912 206 S CB 0.481 63.670 63.200 -0.018 0.000 0.776 206 S HN 0.011 nan 8.310 nan 0.000 0.526 207 S N 3.411 119.094 115.700 -0.028 0.000 2.235 207 S HA 0.447 4.917 4.470 0.001 0.000 0.152 207 S C -2.890 171.690 174.600 -0.034 0.000 1.649 207 S CA -1.370 56.812 58.200 -0.030 0.000 1.277 207 S CB 0.637 63.822 63.200 -0.025 0.000 1.299 207 S HN 0.273 nan 8.310 nan 0.000 0.388 208 P HA 0.278 nan 4.420 nan 0.000 0.276 208 P C 0.773 178.097 177.300 0.041 0.000 1.261 208 P CA -0.293 62.782 63.100 -0.041 0.000 0.800 208 P CB 0.534 32.223 31.700 -0.019 0.000 1.066 209 H N 0.315 119.471 119.070 0.142 0.000 2.321 209 H HA -0.129 4.428 4.556 0.001 0.000 0.295 209 H C 1.896 177.320 175.328 0.159 0.000 1.102 209 H CA 1.732 57.930 56.048 0.249 0.000 1.266 209 H CB -0.720 29.264 29.762 0.370 0.000 1.363 209 H HN 0.350 nan 8.280 nan 0.000 0.492 210 I N 0.248 120.957 120.570 0.232 0.000 2.315 210 I HA -0.209 3.962 4.170 0.001 0.000 0.248 210 I C 2.729 178.849 176.117 0.005 0.000 1.117 210 I CA 0.890 62.268 61.300 0.129 0.000 1.404 210 I CB -0.251 37.798 38.000 0.081 0.000 1.071 210 I HN 0.166 nan 8.210 nan 0.000 0.419 211 A N 0.898 123.706 122.820 -0.020 0.000 1.930 211 A HA -0.181 4.140 4.320 0.001 0.000 0.217 211 A C 2.043 179.557 177.584 -0.116 0.000 1.175 211 A CA 1.659 53.647 52.037 -0.080 0.000 0.627 211 A CB -0.537 18.427 19.000 -0.060 0.000 0.815 211 A HN 0.390 nan 8.150 nan 0.000 0.443 212 N N 0.212 118.839 118.700 -0.121 0.000 2.142 212 N HA -0.060 4.681 4.740 0.001 0.000 0.186 212 N C 1.614 176.902 175.510 -0.371 0.000 1.023 212 N CA 1.450 54.320 53.050 -0.300 0.000 0.852 212 N CB -0.418 37.781 38.487 -0.480 0.000 0.998 212 N HN 0.567 nan 8.380 nan 0.000 0.424 213 I N 0.548 120.992 120.570 -0.210 0.000 2.252 213 I HA -0.123 4.048 4.170 0.001 0.000 0.245 213 I C 2.428 178.526 176.117 -0.031 0.000 1.102 213 I CA 1.075 62.322 61.300 -0.089 0.000 1.385 213 I CB -0.624 37.443 38.000 0.112 0.000 1.064 213 I HN 0.115 nan 8.210 nan 0.000 0.414 214 G N 0.867 109.600 108.800 -0.112 0.000 2.459 214 G HA2 -0.239 3.721 3.960 0.001 0.000 0.217 214 G HA3 -0.239 3.721 3.960 0.001 0.000 0.217 214 G C 1.815 176.569 174.900 -0.242 0.000 1.183 214 G CA 0.537 45.445 45.100 -0.319 0.000 0.776 214 G HN 0.269 nan 8.290 nan 0.000 0.552 215 R N -0.695 119.695 120.500 -0.182 0.000 2.091 215 R HA -0.023 4.318 4.340 0.001 0.000 0.238 215 R C 2.499 178.719 176.300 -0.133 0.000 1.136 215 R CA 1.103 57.122 56.100 -0.135 0.000 0.959 215 R CB -0.529 29.700 30.300 -0.119 0.000 0.856 215 R HN 0.347 nan 8.270 nan 0.000 0.437 216 L N 0.538 121.662 121.223 -0.165 0.000 2.046 216 L HA -0.137 4.204 4.340 0.001 0.000 0.208 216 L C 2.092 178.885 176.870 -0.128 0.000 1.077 216 L CA 1.559 56.313 54.840 -0.144 0.000 0.747 216 L CB -0.289 41.659 42.059 -0.185 0.000 0.896 216 L HN -0.082 nan 8.230 nan 0.000 0.432 217 V N -0.343 119.468 119.914 -0.172 0.000 2.379 217 V HA -0.257 3.864 4.120 0.001 0.000 0.245 217 V C 2.527 178.473 176.094 -0.246 0.000 1.044 217 V CA 1.757 63.880 62.300 -0.295 0.000 1.036 217 V CB -0.585 31.012 31.823 -0.377 0.000 0.664 217 V HN 0.616 nan 8.190 nan 0.000 0.453 218 E N 0.357 120.417 120.200 -0.233 0.000 2.077 218 E HA -0.319 4.032 4.350 0.001 0.000 0.193 218 E C 1.926 178.502 176.600 -0.040 0.000 0.989 218 E CA 1.893 58.234 56.400 -0.099 0.000 0.800 218 E CB -0.179 29.521 29.700 -0.000 0.000 0.746 218 E HN 0.643 nan 8.360 nan 0.000 0.452 219 D N -0.133 120.246 120.400 -0.034 0.000 2.097 219 D HA -0.193 4.447 4.640 0.001 0.000 0.197 219 D C 2.028 178.341 176.300 0.021 0.000 0.984 219 D CA 1.432 55.430 54.000 -0.003 0.000 0.826 219 D CB -0.140 40.652 40.800 -0.013 0.000 0.973 219 D HN 0.189 nan 8.370 nan 0.000 0.460 220 M N 0.682 120.296 119.600 0.022 0.000 2.080 220 M HA -0.137 4.343 4.480 0.001 0.000 0.260 220 M C 1.793 178.180 176.300 0.144 0.000 1.068 220 M CA 1.736 57.083 55.300 0.079 0.000 1.109 220 M CB -0.341 32.320 32.600 0.101 0.000 1.342 220 M HN 0.037 nan 8.290 nan 0.000 0.405 221 E N -0.599 119.705 120.200 0.174 0.000 2.106 221 E HA -0.174 4.176 4.350 0.001 0.000 0.192 221 E C 1.745 178.441 176.600 0.160 0.000 0.984 221 E CA 1.069 57.636 56.400 0.279 0.000 0.806 221 E CB -0.197 29.726 29.700 0.370 0.000 0.750 221 E HN 0.577 nan 8.360 nan 0.000 0.458 222 N N 1.129 119.858 118.700 0.049 0.000 2.104 222 N HA -0.155 4.586 4.740 0.001 0.000 0.190 222 N C 1.535 177.086 175.510 0.069 0.000 1.024 222 N CA 1.090 54.163 53.050 0.038 0.000 0.853 222 N CB -0.134 38.371 38.487 0.029 0.000 1.008 222 N HN 0.141 nan 8.380 nan 0.000 0.424 223 K N 0.622 121.064 120.400 0.069 0.000 2.026 223 K HA 0.015 4.336 4.320 0.001 0.000 0.208 223 K C 2.135 178.779 176.600 0.075 0.000 1.048 223 K CA 0.792 57.117 56.287 0.064 0.000 0.929 223 K CB -0.174 32.358 32.500 0.054 0.000 0.713 223 K HN 0.167 nan 8.250 nan 0.000 0.439 224 I N 0.838 121.467 120.570 0.098 0.000 2.208 224 I HA -0.300 3.870 4.170 0.001 0.000 0.245 224 I C 2.768 178.941 176.117 0.094 0.000 1.097 224 I CA 1.153 62.505 61.300 0.087 0.000 1.363 224 I CB -0.299 37.760 38.000 0.099 0.000 1.051 224 I HN 0.212 nan 8.210 nan 0.000 0.413 225 R N 0.589 121.187 120.500 0.163 0.000 2.083 225 R HA -0.208 4.133 4.340 0.001 0.000 0.237 225 R C 2.545 178.906 176.300 0.101 0.000 1.137 225 R CA 2.029 58.235 56.100 0.177 0.000 0.951 225 R CB -0.323 30.081 30.300 0.174 0.000 0.851 225 R HN 0.202 nan 8.270 nan 0.000 0.434 226 S N -0.582 115.169 115.700 0.085 0.000 2.368 226 S HA -0.177 4.294 4.470 0.001 0.000 0.226 226 S C 1.769 176.404 174.600 0.059 0.000 1.044 226 S CA 2.202 60.445 58.200 0.071 0.000 1.062 226 S CB -0.416 62.820 63.200 0.060 0.000 0.931 226 S HN 0.564 nan 8.310 nan 0.000 0.440 227 T N 2.641 117.224 114.554 0.047 0.000 2.746 227 T HA 0.021 4.372 4.350 0.001 0.000 0.267 227 T C 1.784 176.496 174.700 0.020 0.000 1.039 227 T CA 1.440 63.561 62.100 0.035 0.000 1.142 227 T CB -0.400 68.487 68.868 0.031 0.000 0.866 227 T HN 0.323 nan 8.240 nan 0.000 0.444 228 L N 1.448 122.661 121.223 -0.017 0.000 2.046 228 L HA -0.116 4.224 4.340 0.001 0.000 0.208 228 L C 2.756 179.537 176.870 -0.148 0.000 1.077 228 L CA 1.119 55.891 54.840 -0.114 0.000 0.747 228 L CB -0.696 41.181 42.059 -0.304 0.000 0.896 228 L HN 0.370 nan 8.230 nan 0.000 0.432 229 N N 0.352 119.033 118.700 -0.032 0.000 2.069 229 N HA -0.247 4.494 4.740 0.001 0.000 0.191 229 N C 1.729 177.293 175.510 0.090 0.000 1.031 229 N CA 1.759 54.873 53.050 0.107 0.000 0.852 229 N CB 0.075 38.687 38.487 0.209 0.000 1.018 229 N HN 0.453 nan 8.380 nan 0.000 0.423 230 E N 0.291 120.532 120.200 0.069 0.000 2.051 230 E HA -0.133 4.218 4.350 0.001 0.000 0.192 230 E C 2.215 178.840 176.600 0.042 0.000 0.991 230 E CA 1.066 57.506 56.400 0.067 0.000 0.799 230 E CB 0.003 29.735 29.700 0.053 0.000 0.748 230 E HN 0.432 nan 8.360 nan 0.000 0.449 231 I N -0.093 120.496 120.570 0.030 0.000 2.233 231 I HA -0.256 3.915 4.170 0.001 0.000 0.243 231 I C 2.075 178.176 176.117 -0.027 0.000 1.093 231 I CA 0.994 62.309 61.300 0.024 0.000 1.380 231 I CB -0.153 37.885 38.000 0.063 0.000 1.067 231 I HN 0.102 nan 8.210 nan 0.000 0.413 232 Y N 0.020 120.100 120.300 -0.366 0.000 2.163 232 Y HA -0.145 4.406 4.550 0.002 0.000 0.288 232 Y C 1.933 177.575 175.900 -0.430 0.000 1.136 232 Y CA 1.658 59.401 58.100 -0.594 0.000 1.147 232 Y CB -0.438 37.272 38.460 -1.251 0.000 0.987 232 Y HN 0.063 nan 8.280 nan 0.000 0.509 233 F N -2.640 117.422 119.950 0.187 0.000 2.678 233 F HA 0.340 4.867 4.527 0.001 0.000 0.305 233 F C 1.887 177.728 175.800 0.068 0.000 1.090 233 F CA 0.215 58.279 58.000 0.108 0.000 1.272 233 F CB 0.200 39.258 39.000 0.096 0.000 1.060 233 F HN -0.048 nan 8.300 nan 0.000 0.576 234 G N 0.290 109.186 108.800 0.160 0.000 2.797 234 G HA2 0.019 3.979 3.960 0.001 0.000 0.211 234 G HA3 0.019 3.979 3.960 0.001 0.000 0.211 234 G C 1.582 176.516 174.900 0.058 0.000 1.236 234 G CA -0.055 45.107 45.100 0.104 0.000 0.833 234 G HN -0.172 nan 8.290 nan 0.000 0.624 235 K N 1.173 121.592 120.400 0.031 0.000 2.009 235 K HA -0.127 4.194 4.320 0.001 0.000 0.210 235 K C 2.841 179.439 176.600 -0.003 0.000 1.049 235 K CA 2.080 58.372 56.287 0.009 0.000 0.929 235 K CB -1.259 31.237 32.500 -0.006 0.000 0.714 235 K HN 0.497 nan 8.250 nan 0.000 0.440 236 T N -0.306 114.235 114.554 -0.023 0.000 2.833 236 T HA -0.158 4.192 4.350 0.001 0.000 0.269 236 T C 2.020 176.726 174.700 0.009 0.000 1.054 236 T CA 1.534 63.618 62.100 -0.027 0.000 1.135 236 T CB -0.018 68.809 68.868 -0.069 0.000 0.869 236 T HN 0.239 nan 8.240 nan 0.000 0.466 237 K N 0.896 121.319 120.400 0.039 0.000 2.025 237 K HA -0.149 4.171 4.320 0.001 0.000 0.207 237 K C 1.912 178.533 176.600 0.034 0.000 1.049 237 K CA 1.747 58.064 56.287 0.050 0.000 0.933 237 K CB -0.280 32.267 32.500 0.078 0.000 0.714 237 K HN 0.274 nan 8.250 nan 0.000 0.438 238 D N 0.906 121.324 120.400 0.030 0.000 2.149 238 D HA -0.181 4.460 4.640 0.001 0.000 0.198 238 D C 1.910 178.218 176.300 0.014 0.000 0.990 238 D CA 1.224 55.237 54.000 0.022 0.000 0.839 238 D CB -0.159 40.654 40.800 0.021 0.000 0.948 238 D HN 0.333 nan 8.370 nan 0.000 0.460 239 I N 0.324 120.900 120.570 0.009 0.000 2.202 239 I HA -0.209 3.961 4.170 0.001 0.000 0.242 239 I C 2.468 178.589 176.117 0.006 0.000 1.091 239 I CA 0.452 61.754 61.300 0.003 0.000 1.368 239 I CB -0.241 37.756 38.000 -0.005 0.000 1.058 239 I HN -0.132 nan 8.210 nan 0.000 0.410 240 V N 1.407 121.327 119.914 0.010 0.000 2.282 240 V HA -0.326 3.795 4.120 0.001 0.000 0.249 240 V C 2.006 178.108 176.094 0.013 0.000 1.057 240 V CA 2.118 64.425 62.300 0.012 0.000 1.032 240 V CB -0.866 30.969 31.823 0.019 0.000 0.645 240 V HN 0.484 nan 8.190 nan 0.000 0.447 241 N N 0.553 119.263 118.700 0.015 0.000 2.520 241 N HA -0.057 4.684 4.740 0.001 0.000 0.185 241 N C 1.632 177.148 175.510 0.011 0.000 1.068 241 N CA 1.201 54.259 53.050 0.014 0.000 0.911 241 N CB -0.158 38.339 38.487 0.017 0.000 0.961 241 N HN 0.578 nan 8.380 nan 0.000 0.446 242 G N -0.373 108.433 108.800 0.010 0.000 2.838 242 G HA2 0.045 4.006 3.960 0.001 0.000 0.210 242 G HA3 0.045 4.006 3.960 0.001 0.000 0.210 242 G C 1.481 176.385 174.900 0.006 0.000 1.153 242 G CA -0.128 44.976 45.100 0.007 0.000 0.778 242 G HN 0.203 nan 8.290 nan 0.000 0.539 243 L N -1.067 120.160 121.223 0.006 0.000 2.270 243 L HA 0.309 4.650 4.340 0.001 0.000 0.210 243 L C 1.393 178.266 176.870 0.006 0.000 1.104 243 L CA 0.422 55.265 54.840 0.005 0.000 0.804 243 L CB 0.130 42.192 42.059 0.005 0.000 0.937 243 L HN 0.075 nan 8.230 nan 0.000 0.450 244 R N -0.957 119.548 120.500 0.007 0.000 2.643 244 R HA 0.383 4.723 4.340 0.001 0.000 0.269 244 R C -1.520 174.785 176.300 0.008 0.000 1.037 244 R CA -0.308 55.797 56.100 0.007 0.000 0.894 244 R CB 2.193 32.498 30.300 0.008 0.000 1.238 244 R HN -0.201 nan 8.270 nan 0.000 0.459 245 S N 3.394 119.098 115.700 0.007 0.000 2.647 245 S HA 0.344 4.815 4.470 0.001 0.000 0.300 245 S C 1.102 175.706 174.600 0.007 0.000 1.129 245 S CA -0.758 57.446 58.200 0.007 0.000 1.029 245 S CB 1.089 64.293 63.200 0.007 0.000 1.007 245 S HN 0.644 nan 8.310 nan 0.000 0.484 246 I N 2.234 122.809 120.570 0.007 0.000 2.127 246 I HA -0.103 4.068 4.170 0.001 0.000 0.241 246 I C 0.555 176.676 176.117 0.006 0.000 1.075 246 I CA 1.020 62.324 61.300 0.007 0.000 1.334 246 I CB -0.059 37.945 38.000 0.007 0.000 1.040 246 I HN 0.561 nan 8.210 nan 0.000 0.405 247 D N 1.709 122.113 120.400 0.006 0.000 2.345 247 D HA 0.283 4.924 4.640 0.001 0.000 0.247 247 D C 0.082 176.385 176.300 0.005 0.000 1.108 247 D CA 0.061 54.064 54.000 0.005 0.000 0.894 247 D CB 0.981 41.784 40.800 0.005 0.000 1.203 247 D HN 0.136 nan 8.370 nan 0.000 0.430 248 A N 2.427 125.250 122.820 0.004 0.000 2.498 248 A HA 0.159 4.480 4.320 0.001 0.000 0.239 248 A C 0.495 178.082 177.584 0.004 0.000 1.068 248 A CA -0.117 51.923 52.037 0.004 0.000 0.766 248 A CB -0.065 18.937 19.000 0.004 0.000 1.003 248 A HN 0.561 nan 8.150 nan 0.000 0.497 249 I N 3.803 124.375 120.570 0.004 0.000 2.416 249 I HA 0.224 4.395 4.170 0.001 0.000 0.288 249 I C -1.471 174.648 176.117 0.004 0.000 1.051 249 I CA -1.349 59.954 61.300 0.004 0.000 1.375 249 I CB 0.720 38.723 38.000 0.004 0.000 1.407 249 I HN 0.566 nan 8.210 nan 0.000 0.516 250 P HA 0.479 nan 4.420 nan 0.000 0.276 250 P C -0.971 176.331 177.300 0.003 0.000 1.252 250 P CA -0.071 63.031 63.100 0.004 0.000 0.802 250 P CB 0.647 32.349 31.700 0.004 0.000 1.035 251 D N 0.000 120.402 120.400 0.003 0.000 6.856 251 D HA 0.000 4.641 4.640 0.001 0.000 0.175 251 D CA 0.000 54.002 54.000 0.003 0.000 0.868 251 D CB 0.000 40.802 40.800 0.003 0.000 0.688 251 D HN 0.000 nan 8.370 nan 0.000 0.683