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 1de9_1_A DATA FIRST_RESID 43 DATA SEQUENCE ALYEDPPDHK TSPSGKPATL KICSWNVDGL RAWIKKKGLD WVKEEAPDIL DATA SEQUENCE CLQETKCSEN KLPAELQELP GLSHQYWSAP SDKEGYSGVG LLSRQCPLKV DATA SEQUENCE SYGIGDEEHD QEGRVIVAEF DSFVLVTAYV PNAGRGLVRL EYRQRWDEAF DATA SEQUENCE RKFLKGLASR KPLVLCGDLN VAHEEIDLRN PKGNKKNAGF TPQERQGFGE DATA SEQUENCE LLQAVPLADS FRHLYPNTPY AYTFWTYMMN ARSKNVGWRL DYFLLSHSLL DATA SEQUENCE PALCDSKIRS KALGSDHCPI TLYLAL 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 43 A HA 0.000 nan 4.320 nan 0.000 0.244 43 A C 0.000 177.637 177.584 0.089 0.000 1.274 43 A CA 0.000 52.065 52.037 0.047 0.000 0.836 43 A CB 0.000 19.035 19.000 0.058 0.000 0.831 44 L N -0.581 120.679 121.223 0.061 0.000 1.925 44 L HA 0.144 4.483 4.340 -0.001 0.000 0.214 44 L C 0.866 177.911 176.870 0.293 0.000 1.091 44 L CA 1.358 56.255 54.840 0.096 0.000 0.768 44 L CB -0.170 41.902 42.059 0.020 0.000 0.887 44 L HN 0.612 nan 8.230 nan 0.000 0.433 45 Y N -0.486 119.863 120.300 0.081 0.000 2.441 45 Y HA 0.456 5.005 4.550 -0.002 0.000 0.334 45 Y C -1.227 174.701 175.900 0.046 0.000 1.061 45 Y CA -1.224 56.920 58.100 0.074 0.000 1.032 45 Y CB 1.599 40.098 38.460 0.065 0.000 1.266 45 Y HN 0.057 nan 8.280 nan 0.000 0.441 46 E N 3.750 123.476 120.200 -0.791 0.000 2.281 46 E HA 0.230 4.579 4.350 -0.001 0.000 0.266 46 E C -1.911 174.174 176.600 -0.859 0.000 0.893 46 E CA -0.604 55.418 56.400 -0.630 0.000 0.798 46 E CB 1.006 30.550 29.700 -0.261 0.000 1.245 46 E HN 0.587 nan 8.360 nan 0.000 0.410 47 D N 5.157 125.115 120.400 -0.737 0.000 2.450 47 D HA 0.109 4.748 4.640 -0.001 0.000 0.247 47 D C -1.856 174.361 176.300 -0.138 0.000 1.162 47 D CA -0.983 52.811 54.000 -0.343 0.000 0.879 47 D CB 0.746 41.513 40.800 -0.055 0.000 1.163 47 D HN 0.230 nan 8.370 nan 0.000 0.472 48 P HA 0.185 nan 4.420 nan 0.000 0.271 48 P C -2.595 174.750 177.300 0.076 0.000 1.233 48 P CA -1.097 62.015 63.100 0.020 0.000 0.789 48 P CB -0.344 31.403 31.700 0.080 0.000 0.951 49 P HA 0.055 nan 4.420 nan 0.000 0.266 49 P C -0.633 176.749 177.300 0.137 0.000 1.195 49 P CA 0.410 63.565 63.100 0.091 0.000 0.768 49 P CB 0.027 31.768 31.700 0.069 0.000 0.838 50 D N 1.206 121.684 120.400 0.130 0.000 2.434 50 D HA -0.027 4.612 4.640 -0.001 0.000 0.252 50 D C 0.177 176.500 176.300 0.039 0.000 1.185 50 D CA 0.636 54.722 54.000 0.143 0.000 0.886 50 D CB -0.319 40.559 40.800 0.130 0.000 1.148 50 D HN 0.386 nan 8.370 nan 0.000 0.483 51 H N 1.656 120.718 119.070 -0.014 0.000 2.741 51 H HA 0.191 4.746 4.556 -0.002 0.000 0.282 51 H C 0.105 175.315 175.328 -0.195 0.000 1.122 51 H CA -0.440 55.571 56.048 -0.063 0.000 1.293 51 H CB 0.359 30.129 29.762 0.013 0.000 1.415 51 H HN 0.135 nan 8.280 nan 0.000 0.472 52 K N 3.351 123.454 120.400 -0.495 0.000 2.627 52 K HA 0.100 4.419 4.320 -0.001 0.000 0.212 52 K C -0.418 175.959 176.600 -0.371 0.000 1.041 52 K CA 0.147 56.128 56.287 -0.511 0.000 1.205 52 K CB 0.168 32.389 32.500 -0.465 0.000 0.936 52 K HN 0.619 nan 8.250 nan 0.000 0.489 53 T N -2.681 111.633 114.554 -0.400 0.000 2.952 53 T HA 0.322 4.671 4.350 -0.001 0.000 0.305 53 T C 0.081 174.792 174.700 0.019 0.000 1.064 53 T CA -1.117 60.855 62.100 -0.214 0.000 1.008 53 T CB 1.646 70.355 68.868 -0.264 0.000 1.078 53 T HN 0.067 nan 8.240 nan 0.000 0.459 54 S N 1.923 117.637 115.700 0.023 0.000 2.617 54 S HA 0.333 4.802 4.470 -0.001 0.000 0.259 54 S C -1.645 173.001 174.600 0.077 0.000 1.301 54 S CA -0.915 57.318 58.200 0.055 0.000 0.984 54 S CB -0.032 63.177 63.200 0.014 0.000 0.954 54 S HN 0.493 nan 8.310 nan 0.000 0.572 55 P HA -0.085 nan 4.420 nan 0.000 0.216 55 P C 1.509 178.825 177.300 0.026 0.000 1.150 55 P CA 1.653 64.774 63.100 0.034 0.000 0.837 55 P CB -0.179 31.530 31.700 0.016 0.000 0.786 56 S N -2.447 113.263 115.700 0.017 0.000 2.603 56 S HA 0.255 4.724 4.470 -0.001 0.000 0.220 56 S C 1.613 176.217 174.600 0.006 0.000 0.967 56 S CA 0.606 58.810 58.200 0.008 0.000 0.920 56 S CB -0.907 62.294 63.200 0.002 0.000 0.773 56 S HN 0.292 nan 8.310 nan 0.000 0.529 57 G N 0.665 109.471 108.800 0.011 0.000 2.195 57 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.224 57 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.224 57 G C -0.079 174.806 174.900 -0.024 0.000 0.990 57 G CA -0.231 44.867 45.100 -0.004 0.000 0.639 57 G HN 0.533 nan 8.290 nan 0.000 0.514 58 K N 2.190 122.577 120.400 -0.022 0.000 2.249 58 K HA 0.404 4.724 4.320 -0.001 0.000 0.280 58 K C -2.136 174.434 176.600 -0.051 0.000 1.033 58 K CA -1.460 54.808 56.287 -0.032 0.000 0.946 58 K CB 1.389 33.876 32.500 -0.022 0.000 1.005 58 K HN 0.139 nan 8.250 nan 0.000 0.469 59 P HA -0.021 nan 4.420 nan 0.000 0.271 59 P C -0.855 176.406 177.300 -0.064 0.000 1.216 59 P CA -0.241 62.810 63.100 -0.082 0.000 0.776 59 P CB 0.727 32.385 31.700 -0.071 0.000 0.881 60 A N 2.886 125.656 122.820 -0.083 0.000 2.524 60 A HA 0.206 4.526 4.320 -0.001 0.000 0.250 60 A C 1.506 179.086 177.584 -0.008 0.000 1.078 60 A CA 0.524 52.541 52.037 -0.033 0.000 0.761 60 A CB -0.667 18.317 19.000 -0.028 0.000 1.012 60 A HN 0.675 nan 8.150 nan 0.000 0.500 61 T N 0.484 115.036 114.554 -0.004 0.000 3.022 61 T HA 0.370 4.719 4.350 -0.001 0.000 0.250 61 T C 0.220 174.924 174.700 0.007 0.000 1.060 61 T CA 0.380 62.480 62.100 -0.000 0.000 1.013 61 T CB -0.245 68.619 68.868 -0.008 0.000 0.982 61 T HN 0.587 nan 8.240 nan 0.000 0.508 62 L N 0.386 121.608 121.223 -0.001 0.000 2.371 62 L HA 0.747 5.087 4.340 -0.001 0.000 0.262 62 L C -1.404 175.462 176.870 -0.006 0.000 1.006 62 L CA -0.855 53.970 54.840 -0.025 0.000 0.818 62 L CB 2.361 44.352 42.059 -0.113 0.000 1.354 62 L HN 0.084 nan 8.230 nan 0.000 0.415 63 K N 4.702 125.083 120.400 -0.032 0.000 2.601 63 K HA 0.588 4.907 4.320 -0.001 0.000 0.249 63 K C -1.942 174.604 176.600 -0.090 0.000 0.966 63 K CA -0.385 55.839 56.287 -0.105 0.000 0.827 63 K CB 1.081 33.553 32.500 -0.045 0.000 1.178 63 K HN 0.659 nan 8.250 nan 0.000 0.437 64 I N 3.664 124.152 120.570 -0.138 0.000 2.406 64 I HA 0.342 4.511 4.170 -0.001 0.000 0.290 64 I C -0.533 175.684 176.117 0.167 0.000 0.999 64 I CA -1.088 60.236 61.300 0.040 0.000 1.124 64 I CB 1.768 39.833 38.000 0.108 0.000 1.289 64 I HN 0.585 nan 8.210 nan 0.000 0.441 65 C N 5.225 124.680 119.300 0.259 0.000 2.345 65 C HA 0.693 5.152 4.460 -0.001 0.000 0.323 65 C C 0.207 175.421 174.990 0.374 0.000 1.276 65 C CA -0.094 59.131 59.018 0.345 0.000 1.543 65 C CB 0.912 28.823 27.740 0.285 0.000 2.211 65 C HN 0.838 nan 8.230 nan 0.000 0.493 66 S N 4.507 120.413 115.700 0.343 0.000 2.578 66 S HA 0.886 5.355 4.470 -0.001 0.000 0.301 66 S C -1.716 173.048 174.600 0.273 0.000 1.091 66 S CA -0.275 58.037 58.200 0.186 0.000 1.032 66 S CB 1.203 64.331 63.200 -0.120 0.000 1.064 66 S HN 0.867 nan 8.310 nan 0.000 0.508 67 W N 4.869 126.162 121.300 -0.011 0.000 4.000 67 W HA 0.306 4.965 4.660 -0.001 0.000 0.302 67 W C -1.558 174.841 176.519 -0.201 0.000 1.206 67 W CA -0.984 56.326 57.345 -0.059 0.000 1.286 67 W CB 0.562 30.021 29.460 -0.002 0.000 1.234 67 W HN 0.683 nan 8.180 nan 0.000 0.477 68 N N 3.686 122.454 118.700 0.114 0.000 2.430 68 N HA 0.202 4.941 4.740 -0.001 0.000 0.265 68 N C 0.563 175.763 175.510 -0.517 0.000 1.100 68 N CA 0.381 53.229 53.050 -0.337 0.000 0.961 68 N CB 1.673 39.750 38.487 -0.683 0.000 1.075 68 N HN 0.432 nan 8.380 nan 0.000 0.478 69 V N 0.454 119.922 119.914 -0.743 0.000 3.660 69 V HA 0.175 4.294 4.120 -0.001 0.000 0.276 69 V C 0.377 176.209 176.094 -0.436 0.000 1.317 69 V CA 0.360 62.100 62.300 -0.933 0.000 1.097 69 V CB -1.038 29.905 31.823 -1.467 0.000 0.863 69 V HN 0.786 nan 8.190 nan 0.000 0.438 70 D N 1.460 121.662 120.400 -0.330 0.000 2.890 70 D HA 0.126 4.765 4.640 -0.001 0.000 0.226 70 D C 0.470 176.709 176.300 -0.101 0.000 1.207 70 D CA 1.634 55.538 54.000 -0.160 0.000 0.764 70 D CB -1.452 39.362 40.800 0.024 0.000 0.948 70 D HN 1.988 nan 8.370 nan 0.000 0.404 71 G N 0.832 109.538 108.800 -0.157 0.000 3.251 71 G HA2 -0.026 3.933 3.960 -0.001 0.000 0.680 71 G HA3 -0.026 3.933 3.960 -0.001 0.000 0.680 71 G C 0.510 175.375 174.900 -0.059 0.000 1.129 71 G CA -0.094 44.955 45.100 -0.085 0.000 0.994 71 G HN 0.854 nan 8.290 nan 0.000 0.450 72 L N 2.641 123.818 121.223 -0.078 0.000 1.976 72 L HA 0.070 4.409 4.340 -0.001 0.000 0.209 72 L C 2.821 179.791 176.870 0.167 0.000 1.071 72 L CA 2.776 57.625 54.840 0.014 0.000 0.746 72 L CB -0.513 41.518 42.059 -0.047 0.000 0.890 72 L HN 0.624 nan 8.230 nan 0.000 0.432 73 R N 0.210 120.746 120.500 0.060 0.000 2.094 73 R HA -0.112 4.227 4.340 -0.001 0.000 0.239 73 R C 2.342 178.680 176.300 0.064 0.000 1.137 73 R CA 1.788 57.918 56.100 0.050 0.000 0.943 73 R CB -1.385 28.915 30.300 0.000 0.000 0.850 73 R HN 0.582 nan 8.270 nan 0.000 0.433 74 A N -0.408 122.447 122.820 0.057 0.000 1.948 74 A HA -0.227 4.092 4.320 -0.001 0.000 0.220 74 A C 2.067 179.708 177.584 0.095 0.000 1.177 74 A CA 1.612 53.680 52.037 0.052 0.000 0.636 74 A CB -1.022 18.002 19.000 0.040 0.000 0.815 74 A HN 0.661 nan 8.150 nan 0.000 0.449 75 W N 0.490 121.734 121.300 -0.092 0.000 2.381 75 W HA -0.105 4.554 4.660 -0.001 0.000 0.301 75 W C 1.725 178.198 176.519 -0.077 0.000 1.205 75 W CA 1.653 58.923 57.345 -0.124 0.000 1.285 75 W CB -0.203 29.117 29.460 -0.234 0.000 1.133 75 W HN 0.273 nan 8.180 nan 0.000 0.521 76 I N 1.010 121.526 120.570 -0.090 0.000 2.252 76 I HA -0.306 3.863 4.170 -0.001 0.000 0.245 76 I C 2.261 178.258 176.117 -0.200 0.000 1.102 76 I CA 1.579 62.705 61.300 -0.290 0.000 1.385 76 I CB -0.633 37.321 38.000 -0.077 0.000 1.064 76 I HN -0.026 nan 8.210 nan 0.000 0.414 77 K N 1.190 121.533 120.400 -0.094 0.000 2.113 77 K HA -0.183 4.136 4.320 -0.001 0.000 0.208 77 K C 1.439 177.990 176.600 -0.083 0.000 1.047 77 K CA 1.316 57.563 56.287 -0.067 0.000 0.928 77 K CB -0.153 32.328 32.500 -0.033 0.000 0.716 77 K HN 0.310 nan 8.250 nan 0.000 0.446 78 K N 1.085 121.422 120.400 -0.105 0.000 2.589 78 K HA 0.067 4.386 4.320 -0.001 0.000 0.204 78 K C -0.413 176.102 176.600 -0.142 0.000 1.029 78 K CA 0.034 56.266 56.287 -0.091 0.000 1.177 78 K CB 0.348 32.823 32.500 -0.041 0.000 0.902 78 K HN -0.029 nan 8.250 nan 0.000 0.501 79 K N -0.613 119.675 120.400 -0.186 0.000 3.071 79 K HA -0.180 4.139 4.320 -0.001 0.000 0.265 79 K C 0.881 177.325 176.600 -0.260 0.000 1.060 79 K CA 0.683 56.863 56.287 -0.179 0.000 0.767 79 K CB -2.217 30.242 32.500 -0.068 0.000 1.241 79 K HN 0.605 nan 8.250 nan 0.000 0.486 80 G N 0.423 108.826 108.800 -0.661 0.000 2.448 80 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.219 80 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.219 80 G C 1.572 176.163 174.900 -0.516 0.000 1.127 80 G CA 0.653 45.154 45.100 -0.999 0.000 0.766 80 G HN 0.334 nan 8.290 nan 0.000 0.552 81 L N 0.363 121.300 121.223 -0.478 0.000 2.109 81 L HA -0.019 4.320 4.340 -0.001 0.000 0.207 81 L C 2.383 179.281 176.870 0.047 0.000 1.086 81 L CA 0.873 55.647 54.840 -0.110 0.000 0.760 81 L CB -0.342 41.663 42.059 -0.089 0.000 0.910 81 L HN 0.057 nan 8.230 nan 0.000 0.437 82 D N -0.710 119.705 120.400 0.024 0.000 2.190 82 D HA -0.256 4.384 4.640 -0.001 0.000 0.200 82 D C 1.686 178.071 176.300 0.141 0.000 0.992 82 D CA 1.190 55.231 54.000 0.069 0.000 0.854 82 D CB -0.192 40.641 40.800 0.055 0.000 0.936 82 D HN 0.437 nan 8.370 nan 0.000 0.462 83 W N 0.820 122.161 121.300 0.069 0.000 2.443 83 W HA -0.075 4.584 4.660 -0.001 0.000 0.296 83 W C 2.015 178.632 176.519 0.163 0.000 1.202 83 W CA 0.732 58.153 57.345 0.126 0.000 1.312 83 W CB -0.190 29.389 29.460 0.197 0.000 1.120 83 W HN -0.241 nan 8.180 nan 0.000 0.536 84 V N 1.190 121.297 119.914 0.321 0.000 2.358 84 V HA -0.294 3.825 4.120 -0.001 0.000 0.246 84 V C 2.329 178.417 176.094 -0.011 0.000 1.047 84 V CA 2.235 64.640 62.300 0.175 0.000 1.035 84 V CB -1.009 31.095 31.823 0.469 0.000 0.658 84 V HN 0.130 nan 8.190 nan 0.000 0.452 85 K N -0.220 120.199 120.400 0.030 0.000 2.209 85 K HA -0.216 4.104 4.320 -0.001 0.000 0.204 85 K C 2.232 178.795 176.600 -0.062 0.000 1.048 85 K CA 1.527 57.816 56.287 0.004 0.000 0.940 85 K CB 0.022 32.536 32.500 0.025 0.000 0.729 85 K HN 0.621 nan 8.250 nan 0.000 0.451 86 E N 0.553 120.671 120.200 -0.135 0.000 2.033 86 E HA -0.149 4.200 4.350 -0.001 0.000 0.189 86 E C 1.580 178.020 176.600 -0.267 0.000 0.979 86 E CA 0.728 57.019 56.400 -0.182 0.000 0.802 86 E CB 0.150 29.727 29.700 -0.205 0.000 0.763 86 E HN 0.218 nan 8.360 nan 0.000 0.449 87 E N 0.135 120.033 120.200 -0.503 0.000 2.338 87 E HA -0.080 4.270 4.350 -0.001 0.000 0.197 87 E C 0.279 176.744 176.600 -0.225 0.000 1.007 87 E CA 0.571 56.682 56.400 -0.482 0.000 0.849 87 E CB -0.089 29.054 29.700 -0.929 0.000 0.774 87 E HN 0.362 nan 8.360 nan 0.000 0.506 88 A N 2.702 125.431 122.820 -0.152 0.000 2.103 88 A HA -0.168 4.151 4.320 -0.001 0.000 0.269 88 A C -2.023 175.552 177.584 -0.015 0.000 1.346 88 A CA 0.367 52.376 52.037 -0.047 0.000 0.755 88 A CB -1.365 17.619 19.000 -0.027 0.000 1.146 88 A HN 0.140 nan 8.150 nan 0.000 0.330 89 P HA 0.216 nan 4.420 nan 0.000 0.274 89 P C 0.262 177.597 177.300 0.058 0.000 1.237 89 P CA -0.289 62.825 63.100 0.024 0.000 0.793 89 P CB 0.716 32.453 31.700 0.062 0.000 0.977 90 D N 0.332 120.764 120.400 0.054 0.000 2.183 90 D HA 0.062 4.702 4.640 -0.001 0.000 0.203 90 D C 0.775 177.141 176.300 0.110 0.000 0.969 90 D CA 1.406 55.450 54.000 0.073 0.000 0.842 90 D CB 0.302 41.131 40.800 0.049 0.000 0.957 90 D HN 0.374 nan 8.370 nan 0.000 0.484 91 I N 0.499 121.139 120.570 0.117 0.000 2.722 91 I HA 0.228 4.397 4.170 -0.001 0.000 0.295 91 I C -1.329 174.897 176.117 0.181 0.000 1.161 91 I CA -1.025 60.373 61.300 0.164 0.000 1.032 91 I CB 3.058 41.165 38.000 0.179 0.000 1.244 91 I HN -0.258 nan 8.210 nan 0.000 0.421 92 L N 6.111 127.448 121.223 0.189 0.000 2.349 92 L HA 0.621 4.961 4.340 -0.001 0.000 0.278 92 L C -1.196 175.779 176.870 0.174 0.000 0.996 92 L CA -0.061 54.905 54.840 0.210 0.000 0.825 92 L CB 1.259 43.454 42.059 0.227 0.000 1.243 92 L HN 0.655 nan 8.230 nan 0.000 0.412 93 C N 5.726 125.140 119.300 0.191 0.000 2.379 93 C HA 0.742 5.201 4.460 -0.001 0.000 0.323 93 C C -0.242 174.815 174.990 0.112 0.000 1.262 93 C CA -0.975 58.126 59.018 0.137 0.000 1.581 93 C CB 0.685 28.513 27.740 0.146 0.000 2.221 93 C HN 0.735 nan 8.230 nan 0.000 0.497 94 L N 2.949 124.203 121.223 0.051 0.000 2.370 94 L HA 0.616 4.955 4.340 -0.001 0.000 0.266 94 L C -0.669 176.160 176.870 -0.067 0.000 1.002 94 L CA -0.468 54.347 54.840 -0.042 0.000 0.818 94 L CB 1.794 43.789 42.059 -0.107 0.000 1.325 94 L HN 0.581 nan 8.230 nan 0.000 0.418 95 Q N 0.410 120.098 119.800 -0.187 0.000 2.399 95 Q HA 0.424 4.764 4.340 -0.001 0.000 0.276 95 Q C -0.960 174.763 176.000 -0.461 0.000 1.098 95 Q CA -0.832 54.813 55.803 -0.263 0.000 0.827 95 Q CB 1.734 30.325 28.738 -0.246 0.000 1.386 95 Q HN 0.430 nan 8.270 nan 0.000 0.443 96 E N 0.066 119.900 120.200 -0.609 0.000 2.252 96 E HA -0.257 4.092 4.350 -0.001 0.000 0.218 96 E C 0.117 176.493 176.600 -0.373 0.000 1.253 96 E CA 0.650 56.685 56.400 -0.608 0.000 0.705 96 E CB -1.152 28.117 29.700 -0.719 0.000 1.172 96 E HN 0.871 nan 8.360 nan 0.000 0.369 97 T N -2.265 112.138 114.554 -0.252 0.000 2.896 97 T HA -0.107 4.242 4.350 -0.001 0.000 0.263 97 T C 0.765 175.371 174.700 -0.157 0.000 1.050 97 T CA 0.766 62.759 62.100 -0.177 0.000 1.140 97 T CB -0.108 68.723 68.868 -0.061 0.000 0.877 97 T HN 0.351 nan 8.240 nan 0.000 0.457 98 K N -0.195 120.117 120.400 -0.146 0.000 3.653 98 K HA -0.136 4.183 4.320 -0.001 0.000 0.275 98 K C -0.513 176.031 176.600 -0.093 0.000 0.962 98 K CA 0.251 56.475 56.287 -0.104 0.000 0.773 98 K CB -2.212 30.231 32.500 -0.096 0.000 1.463 98 K HN 0.481 nan 8.250 nan 0.000 0.450 99 C N 2.313 121.546 119.300 -0.111 0.000 3.163 99 C HA 0.169 4.628 4.460 -0.001 0.000 0.228 99 C C 1.118 176.035 174.990 -0.122 0.000 1.593 99 C CA -0.090 58.843 59.018 -0.142 0.000 1.489 99 C CB -0.582 27.012 27.740 -0.244 0.000 2.294 99 C HN 0.624 nan 8.230 nan 0.000 0.508 100 S N -0.584 115.074 115.700 -0.070 0.000 2.768 100 S HA 0.140 4.609 4.470 -0.001 0.000 0.246 100 S C 0.442 175.014 174.600 -0.046 0.000 1.006 100 S CA 0.075 58.248 58.200 -0.045 0.000 1.075 100 S CB -0.341 62.853 63.200 -0.010 0.000 0.786 100 S HN 0.709 nan 8.310 nan 0.000 0.468 101 E N 1.579 121.740 120.200 -0.064 0.000 2.538 101 E HA 0.271 4.620 4.350 -0.001 0.000 0.207 101 E C 0.194 176.757 176.600 -0.061 0.000 1.002 101 E CA -0.274 56.094 56.400 -0.055 0.000 0.952 101 E CB 0.007 29.676 29.700 -0.052 0.000 1.031 101 E HN 0.416 nan 8.360 nan 0.000 0.476 102 N N 0.247 118.901 118.700 -0.076 0.000 2.815 102 N HA -0.232 4.508 4.740 -0.001 0.000 0.247 102 N C -0.047 175.409 175.510 -0.090 0.000 1.030 102 N CA 1.044 54.049 53.050 -0.076 0.000 0.881 102 N CB -0.712 37.747 38.487 -0.047 0.000 1.134 102 N HN 0.039 nan 8.380 nan 0.000 0.582 103 K N 1.488 121.826 120.400 -0.104 0.000 2.507 103 K HA 0.404 4.723 4.320 -0.001 0.000 0.253 103 K C -0.785 175.728 176.600 -0.145 0.000 0.969 103 K CA -0.441 55.785 56.287 -0.101 0.000 0.908 103 K CB 0.590 33.049 32.500 -0.069 0.000 1.127 103 K HN -0.010 nan 8.250 nan 0.000 0.437 104 L N 5.490 126.604 121.223 -0.182 0.000 2.325 104 L HA 0.530 4.870 4.340 -0.001 0.000 0.279 104 L C -1.847 174.950 176.870 -0.123 0.000 1.054 104 L CA -2.156 52.540 54.840 -0.241 0.000 0.804 104 L CB 0.884 42.704 42.059 -0.398 0.000 1.200 104 L HN 0.568 nan 8.230 nan 0.000 0.436 105 P HA -0.014 nan 4.420 nan 0.000 0.266 105 P C 0.346 177.642 177.300 -0.006 0.000 1.186 105 P CA 0.186 63.267 63.100 -0.031 0.000 0.767 105 P CB 0.746 32.444 31.700 -0.004 0.000 0.820 106 A N 2.947 125.766 122.820 -0.002 0.000 1.877 106 A HA -0.211 4.108 4.320 -0.001 0.000 0.216 106 A C 1.908 179.507 177.584 0.025 0.000 1.186 106 A CA 1.486 53.529 52.037 0.009 0.000 0.620 106 A CB -1.116 17.885 19.000 0.003 0.000 0.822 106 A HN 0.652 nan 8.150 nan 0.000 0.443 107 E N -0.331 119.884 120.200 0.024 0.000 2.284 107 E HA -0.202 4.147 4.350 -0.001 0.000 0.200 107 E C 1.745 178.384 176.600 0.064 0.000 1.008 107 E CA 0.855 57.275 56.400 0.034 0.000 0.829 107 E CB -0.329 29.382 29.700 0.020 0.000 0.744 107 E HN 0.652 nan 8.360 nan 0.000 0.491 108 L N 0.568 121.844 121.223 0.088 0.000 2.141 108 L HA -0.207 4.133 4.340 -0.001 0.000 0.209 108 L C 2.149 179.092 176.870 0.122 0.000 1.094 108 L CA 0.759 55.685 54.840 0.144 0.000 0.763 108 L CB -0.165 42.008 42.059 0.191 0.000 0.908 108 L HN 0.128 nan 8.230 nan 0.000 0.437 109 Q N -0.426 119.424 119.800 0.082 0.000 2.451 109 Q HA -0.101 4.238 4.340 -0.001 0.000 0.206 109 Q C 0.959 176.985 176.000 0.043 0.000 0.947 109 Q CA 0.511 56.350 55.803 0.059 0.000 0.937 109 Q CB -0.132 28.632 28.738 0.043 0.000 1.025 109 Q HN 0.489 nan 8.270 nan 0.000 0.511 110 E N 0.725 120.954 120.200 0.047 0.000 2.320 110 E HA 0.194 4.543 4.350 -0.001 0.000 0.234 110 E C -0.902 175.725 176.600 0.044 0.000 1.290 110 E CA -0.100 56.322 56.400 0.036 0.000 1.545 110 E CB -0.134 29.585 29.700 0.030 0.000 1.379 110 E HN 0.137 nan 8.360 nan 0.000 0.437 111 L N 1.806 123.059 121.223 0.050 0.000 2.415 111 L HA 0.336 4.675 4.340 -0.001 0.000 0.268 111 L C -1.679 175.212 176.870 0.035 0.000 0.984 111 L CA -1.451 53.423 54.840 0.057 0.000 0.853 111 L CB 1.835 43.948 42.059 0.090 0.000 1.215 111 L HN 0.104 nan 8.230 nan 0.000 0.419 112 P HA -0.018 nan 4.420 nan 0.000 0.221 112 P C 1.126 178.439 177.300 0.022 0.000 1.155 112 P CA 0.672 63.781 63.100 0.015 0.000 0.812 112 P CB 0.540 32.252 31.700 0.019 0.000 0.801 113 G N -0.297 108.528 108.800 0.042 0.000 2.985 113 G HA2 0.154 4.113 3.960 -0.001 0.000 0.209 113 G HA3 0.154 4.113 3.960 -0.001 0.000 0.209 113 G C 0.851 175.799 174.900 0.080 0.000 1.165 113 G CA 0.056 45.191 45.100 0.059 0.000 0.776 113 G HN 0.237 nan 8.290 nan 0.000 0.541 114 L N 1.154 122.417 121.223 0.067 0.000 2.980 114 L HA 0.141 4.480 4.340 -0.001 0.000 0.314 114 L C 1.852 178.738 176.870 0.026 0.000 1.303 114 L CA -0.099 54.791 54.840 0.084 0.000 0.785 114 L CB 0.792 42.918 42.059 0.112 0.000 1.190 114 L HN 0.187 nan 8.230 nan 0.000 0.567 115 S N -1.706 113.959 115.700 -0.058 0.000 2.353 115 S HA -0.179 4.290 4.470 -0.001 0.000 0.222 115 S C 0.731 175.180 174.600 -0.252 0.000 1.035 115 S CA 0.928 59.012 58.200 -0.194 0.000 1.025 115 S CB -0.630 62.362 63.200 -0.347 0.000 0.902 115 S HN 0.525 nan 8.310 nan 0.000 0.440 116 H N 2.712 121.775 119.070 -0.012 0.000 3.086 116 H HA 0.457 5.012 4.556 -0.001 0.000 0.265 116 H C -0.145 175.060 175.328 -0.205 0.000 1.092 116 H CA 0.051 56.038 56.048 -0.102 0.000 1.487 116 H CB 0.012 29.795 29.762 0.036 0.000 1.514 116 H HN 0.511 nan 8.280 nan 0.000 0.497 117 Q N 2.959 122.552 119.800 -0.345 0.000 2.340 117 Q HA 0.406 4.746 4.340 -0.001 0.000 0.268 117 Q C -1.127 174.362 176.000 -0.851 0.000 1.031 117 Q CA -0.836 54.692 55.803 -0.458 0.000 0.804 117 Q CB 2.166 30.778 28.738 -0.211 0.000 1.286 117 Q HN 0.588 nan 8.270 nan 0.000 0.448 118 Y N 0.460 120.425 120.300 -0.558 0.000 2.446 118 Y HA 0.554 5.104 4.550 -0.001 0.000 0.345 118 Y C -0.873 174.635 175.900 -0.654 0.000 0.984 118 Y CA -0.673 57.194 58.100 -0.388 0.000 1.058 118 Y CB 1.456 39.838 38.460 -0.131 0.000 1.220 118 Y HN 0.589 nan 8.280 nan 0.000 0.455 119 W N 0.212 121.723 121.300 0.352 0.000 2.929 119 W HA 0.739 5.398 4.660 -0.001 0.000 0.345 119 W C -0.612 176.052 176.519 0.242 0.000 1.151 119 W CA -1.023 56.458 57.345 0.226 0.000 1.111 119 W CB 2.047 31.570 29.460 0.105 0.000 1.449 119 W HN 0.305 nan 8.180 nan 0.000 0.572 120 S N 0.914 116.862 115.700 0.414 0.000 2.599 120 S HA 0.706 5.175 4.470 -0.001 0.000 0.269 120 S C -1.201 173.500 174.600 0.168 0.000 1.135 120 S CA -0.371 57.973 58.200 0.239 0.000 1.027 120 S CB -0.033 63.359 63.200 0.321 0.000 1.129 120 S HN 0.754 nan 8.310 nan 0.000 0.458 121 A N 5.315 128.192 122.820 0.095 0.000 2.386 121 A HA 1.012 5.332 4.320 -0.001 0.000 0.308 121 A C -2.793 174.822 177.584 0.051 0.000 1.128 121 A CA -1.903 50.170 52.037 0.060 0.000 0.789 121 A CB 0.769 19.787 19.000 0.030 0.000 1.325 121 A HN 0.585 nan 8.150 nan 0.000 0.437 122 P HA 0.026 nan 4.420 nan 0.000 0.267 122 P C 0.791 178.119 177.300 0.048 0.000 1.200 122 P CA 0.527 63.675 63.100 0.081 0.000 0.772 122 P CB 0.921 32.713 31.700 0.152 0.000 0.855 123 S N 0.007 115.730 115.700 0.038 0.000 2.436 123 S HA -0.083 4.386 4.470 -0.001 0.000 0.228 123 S C 0.585 175.191 174.600 0.010 0.000 1.014 123 S CA 0.846 59.057 58.200 0.017 0.000 0.950 123 S CB -0.338 62.870 63.200 0.013 0.000 0.784 123 S HN 0.541 nan 8.310 nan 0.000 0.504 124 D N 0.507 120.916 120.400 0.014 0.000 2.823 124 D HA 0.491 5.130 4.640 -0.001 0.000 0.255 124 D C -0.750 175.545 176.300 -0.007 0.000 1.257 124 D CA 0.215 54.214 54.000 -0.002 0.000 0.803 124 D CB 0.689 41.480 40.800 -0.016 0.000 1.384 124 D HN 0.462 nan 8.370 nan 0.000 0.541 125 K N 1.822 122.231 120.400 0.015 0.000 2.545 125 K HA 0.375 4.694 4.320 -0.001 0.000 0.291 125 K C -0.742 175.894 176.600 0.059 0.000 1.093 125 K CA -0.855 55.442 56.287 0.017 0.000 1.012 125 K CB 0.697 33.218 32.500 0.036 0.000 1.354 125 K HN 0.084 nan 8.250 nan 0.000 0.460 126 E N 0.454 120.670 120.200 0.027 0.000 2.354 126 E HA 0.469 4.818 4.350 -0.001 0.000 0.269 126 E C 1.185 177.821 176.600 0.059 0.000 1.036 126 E CA 0.822 57.239 56.400 0.029 0.000 0.876 126 E CB 1.307 31.009 29.700 0.003 0.000 1.009 126 E HN 1.498 nan 8.360 nan 0.000 0.416 127 G N 2.818 111.643 108.800 0.042 0.000 2.390 127 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.299 127 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.299 127 G C -0.364 174.598 174.900 0.104 0.000 1.002 127 G CA 1.239 46.362 45.100 0.039 0.000 0.979 127 G HN 0.445 nan 8.290 nan 0.000 0.513 128 Y N -0.324 119.954 120.300 -0.037 0.000 2.545 128 Y HA 0.608 5.157 4.550 -0.001 0.000 0.348 128 Y C 0.823 176.709 175.900 -0.023 0.000 1.002 128 Y CA 0.146 58.229 58.100 -0.028 0.000 1.039 128 Y CB 1.584 40.033 38.460 -0.018 0.000 1.271 128 Y HN 0.950 nan 8.280 nan 0.000 0.467 129 S N 2.327 117.499 115.700 -0.880 0.000 3.319 129 S HA -0.024 4.445 4.470 -0.001 0.000 0.619 129 S C 0.119 174.544 174.600 -0.292 0.000 2.833 129 S CA 2.653 60.478 58.200 -0.625 0.000 3.997 129 S CB -1.725 61.097 63.200 -0.630 0.000 0.417 129 S HN 2.715 nan 8.310 nan 0.000 1.244 130 G N -0.957 107.759 108.800 -0.140 0.000 3.055 130 G HA2 0.371 4.330 3.960 -0.001 0.000 0.686 130 G HA3 0.371 4.330 3.960 -0.001 0.000 0.686 130 G C -0.368 174.518 174.900 -0.023 0.000 1.087 130 G CA -0.068 45.006 45.100 -0.044 0.000 0.779 130 G HN 2.003 nan 8.290 nan 0.000 0.599 131 V N 0.486 120.459 119.914 0.097 0.000 3.145 131 V HA 1.126 5.245 4.120 -0.001 0.000 0.311 131 V C 0.779 177.047 176.094 0.291 0.000 1.238 131 V CA -0.217 62.160 62.300 0.128 0.000 1.066 131 V CB 1.645 33.540 31.823 0.119 0.000 1.144 131 V HN 2.714 nan 8.190 nan 0.000 0.465 132 G N -0.474 108.444 108.800 0.196 0.000 2.616 132 G HA2 0.606 4.565 3.960 -0.001 0.000 0.294 132 G HA3 0.606 4.565 3.960 -0.001 0.000 0.294 132 G C -2.247 172.591 174.900 -0.102 0.000 1.489 132 G CA -0.440 44.684 45.100 0.039 0.000 0.836 132 G HN 1.309 nan 8.290 nan 0.000 0.527 133 L N 1.175 122.243 121.223 -0.258 0.000 2.482 133 L HA 0.689 5.028 4.340 -0.001 0.000 0.269 133 L C -1.588 175.227 176.870 -0.091 0.000 0.967 133 L CA -0.813 53.987 54.840 -0.067 0.000 0.851 133 L CB 1.461 43.549 42.059 0.048 0.000 1.242 133 L HN 0.416 nan 8.230 nan 0.000 0.404 134 L N 3.805 125.015 121.223 -0.020 0.000 2.317 134 L HA 0.681 5.020 4.340 -0.001 0.000 0.281 134 L C 0.014 176.977 176.870 0.155 0.000 1.024 134 L CA 0.070 54.926 54.840 0.026 0.000 0.810 134 L CB 1.831 43.914 42.059 0.040 0.000 1.240 134 L HN 0.540 nan 8.230 nan 0.000 0.427 135 S N 2.110 117.936 115.700 0.211 0.000 2.548 135 S HA 0.535 5.004 4.470 -0.001 0.000 0.286 135 S C 0.711 175.484 174.600 0.289 0.000 1.098 135 S CA -0.647 57.721 58.200 0.281 0.000 0.930 135 S CB 1.561 64.986 63.200 0.375 0.000 1.070 135 S HN 0.724 nan 8.310 nan 0.000 0.480 136 R N 2.047 122.698 120.500 0.252 0.000 2.060 136 R HA 0.088 4.427 4.340 -0.001 0.000 0.225 136 R C 0.441 176.931 176.300 0.316 0.000 1.155 136 R CA 1.047 57.281 56.100 0.224 0.000 0.930 136 R CB -0.396 29.999 30.300 0.159 0.000 0.829 136 R HN 0.746 nan 8.270 nan 0.000 0.433 137 Q N -0.240 119.721 119.800 0.268 0.000 2.318 137 Q HA 0.131 4.470 4.340 -0.001 0.000 0.222 137 Q C -0.661 175.387 176.000 0.080 0.000 1.003 137 Q CA -0.580 55.349 55.803 0.210 0.000 0.936 137 Q CB 1.546 30.396 28.738 0.186 0.000 1.204 137 Q HN 0.343 nan 8.270 nan 0.000 0.524 138 C N 2.235 121.403 119.300 -0.219 0.000 2.415 138 C HA 0.459 4.918 4.460 -0.001 0.000 0.369 138 C C -2.226 172.599 174.990 -0.274 0.000 1.279 138 C CA -1.562 57.124 59.018 -0.553 0.000 1.886 138 C CB -0.403 26.939 27.740 -0.663 0.000 2.468 138 C HN 0.534 nan 8.230 nan 0.000 0.553 139 P HA 0.168 nan 4.420 nan 0.000 0.276 139 P C 0.960 177.971 177.300 -0.481 0.000 1.230 139 P CA -0.135 62.547 63.100 -0.698 0.000 0.776 139 P CB 0.530 31.746 31.700 -0.807 0.000 0.888 140 L N 1.130 122.069 121.223 -0.473 0.000 2.021 140 L HA -0.159 4.180 4.340 -0.001 0.000 0.215 140 L C 1.264 177.975 176.870 -0.266 0.000 1.074 140 L CA 1.676 56.344 54.840 -0.287 0.000 0.760 140 L CB -0.225 41.689 42.059 -0.241 0.000 0.889 140 L HN 0.501 nan 8.230 nan 0.000 0.433 141 K N -0.630 119.558 120.400 -0.354 0.000 2.569 141 K HA 0.369 4.688 4.320 -0.001 0.000 0.259 141 K C -1.947 174.399 176.600 -0.423 0.000 0.932 141 K CA -0.456 55.649 56.287 -0.303 0.000 0.833 141 K CB 2.339 34.713 32.500 -0.209 0.000 1.340 141 K HN -0.240 nan 8.250 nan 0.000 0.429 142 V N 2.979 122.611 119.914 -0.471 0.000 2.407 142 V HA 0.395 4.514 4.120 -0.001 0.000 0.291 142 V C -0.387 175.352 176.094 -0.592 0.000 1.018 142 V CA -0.678 61.228 62.300 -0.656 0.000 0.842 142 V CB 1.330 32.438 31.823 -1.193 0.000 0.996 142 V HN 0.860 nan 8.190 nan 0.000 0.426 143 S N 3.998 119.387 115.700 -0.519 0.000 2.568 143 S HA 0.872 5.341 4.470 -0.001 0.000 0.302 143 S C -1.150 173.136 174.600 -0.524 0.000 1.082 143 S CA -0.772 57.183 58.200 -0.407 0.000 1.009 143 S CB 1.603 64.736 63.200 -0.113 0.000 1.069 143 S HN 0.433 nan 8.310 nan 0.000 0.500 144 Y N 0.286 120.599 120.300 0.021 0.000 2.528 144 Y HA 0.723 5.272 4.550 -0.001 0.000 0.335 144 Y C 1.216 177.121 175.900 0.009 0.000 1.093 144 Y CA 0.069 58.187 58.100 0.031 0.000 1.134 144 Y CB 0.765 39.255 38.460 0.049 0.000 1.253 144 Y HN 1.341 nan 8.280 nan 0.000 0.478 145 G N 0.980 109.867 108.800 0.145 0.000 2.806 145 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.236 145 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.236 145 G C 0.112 174.875 174.900 -0.229 0.000 1.387 145 G CA -0.007 45.106 45.100 0.021 0.000 0.884 145 G HN 1.281 nan 8.290 nan 0.000 0.560 146 I N -2.335 118.014 120.570 -0.369 0.000 3.914 146 I HA 0.558 4.728 4.170 -0.001 0.000 0.333 146 I C 1.503 177.373 176.117 -0.411 0.000 1.449 146 I CA 0.657 61.378 61.300 -0.965 0.000 1.135 146 I CB 0.014 37.474 38.000 -0.901 0.000 1.073 146 I HN 2.356 nan 8.210 nan 0.000 0.401 147 G N 1.557 110.292 108.800 -0.108 0.000 2.143 147 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.248 147 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.248 147 G C -0.286 174.638 174.900 0.039 0.000 0.991 147 G CA 0.488 45.612 45.100 0.040 0.000 0.689 147 G HN 0.613 nan 8.290 nan 0.000 0.522 148 D N -0.080 120.331 120.400 0.019 0.000 2.440 148 D HA 0.470 5.109 4.640 -0.001 0.000 0.252 148 D C 1.332 177.627 176.300 -0.009 0.000 1.180 148 D CA -0.606 53.407 54.000 0.021 0.000 0.894 148 D CB 0.786 41.634 40.800 0.081 0.000 1.111 148 D HN 0.159 nan 8.370 nan 0.000 0.544 149 E N 1.685 121.875 120.200 -0.017 0.000 2.253 149 E HA -0.267 4.083 4.350 -0.001 0.000 0.202 149 E C 1.345 177.920 176.600 -0.042 0.000 1.014 149 E CA 1.554 57.944 56.400 -0.017 0.000 0.823 149 E CB 0.054 29.745 29.700 -0.015 0.000 0.736 149 E HN 0.704 nan 8.360 nan 0.000 0.478 150 E N -0.866 119.250 120.200 -0.140 0.000 2.479 150 E HA -0.043 4.307 4.350 -0.001 0.000 0.193 150 E C 0.916 177.454 176.600 -0.104 0.000 1.049 150 E CA 0.455 56.755 56.400 -0.168 0.000 0.870 150 E CB 0.195 29.755 29.700 -0.233 0.000 0.944 150 E HN 0.311 nan 8.360 nan 0.000 0.492 151 H N 0.057 119.234 119.070 0.179 0.000 2.986 151 H HA 0.172 4.727 4.556 -0.002 0.000 0.267 151 H C 0.181 175.646 175.328 0.228 0.000 1.072 151 H CA 0.049 56.272 56.048 0.292 0.000 1.202 151 H CB 0.640 30.575 29.762 0.289 0.000 1.535 151 H HN 0.182 nan 8.280 nan 0.000 0.522 152 D N 0.720 121.244 120.400 0.207 0.000 2.358 152 D HA 0.021 4.660 4.640 -0.001 0.000 0.224 152 D C 1.262 177.627 176.300 0.107 0.000 1.123 152 D CA 0.182 54.267 54.000 0.142 0.000 0.833 152 D CB 0.529 41.381 40.800 0.088 0.000 0.946 152 D HN 0.198 nan 8.370 nan 0.000 0.505 153 Q N -0.117 119.748 119.800 0.109 0.000 2.319 153 Q HA 0.122 4.461 4.340 -0.001 0.000 0.202 153 Q C 0.474 176.523 176.000 0.081 0.000 0.896 153 Q CA 0.286 56.133 55.803 0.073 0.000 0.942 153 Q CB 0.639 29.405 28.738 0.046 0.000 1.083 153 Q HN 0.423 nan 8.270 nan 0.000 0.510 154 E N -0.074 120.185 120.200 0.099 0.000 2.734 154 E HA 0.249 4.598 4.350 -0.001 0.000 0.211 154 E C -0.096 176.548 176.600 0.072 0.000 0.991 154 E CA -0.251 56.213 56.400 0.107 0.000 1.065 154 E CB 0.806 30.585 29.700 0.132 0.000 1.047 154 E HN 0.289 nan 8.360 nan 0.000 0.470 155 G N 2.378 111.226 108.800 0.080 0.000 2.334 155 G HA2 -0.340 3.619 3.960 -0.001 0.000 0.279 155 G HA3 -0.340 3.619 3.960 -0.001 0.000 0.279 155 G C 0.498 175.448 174.900 0.083 0.000 0.918 155 G CA 0.563 45.717 45.100 0.091 0.000 1.314 155 G HN 0.320 nan 8.290 nan 0.000 0.463 156 R N -1.173 119.373 120.500 0.077 0.000 2.394 156 R HA 0.305 4.644 4.340 -0.001 0.000 0.220 156 R C 0.380 176.735 176.300 0.091 0.000 0.887 156 R CA 0.194 56.322 56.100 0.046 0.000 1.034 156 R CB 1.206 31.422 30.300 -0.140 0.000 1.179 156 R HN 0.334 nan 8.270 nan 0.000 0.561 157 V N 1.859 121.849 119.914 0.127 0.000 2.656 157 V HA 0.472 4.591 4.120 -0.001 0.000 0.307 157 V C -0.651 175.530 176.094 0.145 0.000 1.051 157 V CA -0.686 61.695 62.300 0.136 0.000 0.893 157 V CB 2.610 34.495 31.823 0.102 0.000 0.999 157 V HN 0.078 nan 8.190 nan 0.000 0.426 158 I N 4.319 124.959 120.570 0.117 0.000 2.500 158 I HA 0.411 4.580 4.170 -0.001 0.000 0.286 158 I C -0.907 175.209 176.117 -0.003 0.000 1.063 158 I CA -0.675 60.640 61.300 0.024 0.000 1.062 158 I CB 2.252 40.280 38.000 0.047 0.000 1.223 158 I HN 0.311 nan 8.210 nan 0.000 0.435 159 V N 5.351 125.217 119.914 -0.079 0.000 2.370 159 V HA 0.639 4.758 4.120 -0.001 0.000 0.279 159 V C 0.379 176.359 176.094 -0.189 0.000 1.029 159 V CA -0.507 61.773 62.300 -0.034 0.000 0.870 159 V CB 1.356 33.217 31.823 0.064 0.000 0.984 159 V HN 0.782 nan 8.190 nan 0.000 0.451 160 A N 3.923 126.660 122.820 -0.138 0.000 2.293 160 A HA 0.586 4.905 4.320 -0.001 0.000 0.312 160 A C -0.163 177.227 177.584 -0.323 0.000 1.309 160 A CA -0.530 51.330 52.037 -0.295 0.000 0.839 160 A CB 0.479 19.388 19.000 -0.152 0.000 1.155 160 A HN 0.861 nan 8.150 nan 0.000 0.501 161 E N 2.685 122.615 120.200 -0.449 0.000 2.229 161 E HA 0.534 4.883 4.350 -0.001 0.000 0.283 161 E C -1.053 175.181 176.600 -0.609 0.000 1.030 161 E CA -0.129 56.040 56.400 -0.385 0.000 0.836 161 E CB 0.477 30.018 29.700 -0.266 0.000 1.068 161 E HN 0.540 nan 8.360 nan 0.000 0.401 162 F N 2.053 121.738 119.950 -0.440 0.000 2.747 162 F HA 0.271 4.797 4.527 -0.002 0.000 0.376 162 F C 1.112 176.773 175.800 -0.233 0.000 1.256 162 F CA -0.487 57.285 58.000 -0.381 0.000 1.121 162 F CB 0.252 38.884 39.000 -0.612 0.000 1.654 162 F HN 0.463 nan 8.300 nan 0.000 0.491 163 D N -0.677 119.801 120.400 0.129 0.000 2.165 163 D HA -0.079 4.560 4.640 -0.001 0.000 0.213 163 D C 1.912 178.277 176.300 0.108 0.000 0.983 163 D CA 1.354 55.407 54.000 0.089 0.000 0.881 163 D CB -0.351 40.514 40.800 0.110 0.000 1.028 163 D HN 0.262 nan 8.370 nan 0.000 0.457 164 S N -1.372 114.453 115.700 0.207 0.000 2.461 164 S HA 0.100 4.570 4.470 -0.001 0.000 0.228 164 S C 0.015 174.818 174.600 0.338 0.000 1.005 164 S CA 0.262 58.608 58.200 0.244 0.000 0.942 164 S CB -0.154 63.194 63.200 0.245 0.000 0.776 164 S HN 0.306 nan 8.310 nan 0.000 0.514 165 F N -1.515 118.475 119.950 0.067 0.000 3.016 165 F HA 0.761 5.286 4.527 -0.002 0.000 0.324 165 F C -1.620 174.260 175.800 0.134 0.000 1.196 165 F CA -1.540 56.498 58.000 0.062 0.000 0.929 165 F CB 1.044 40.059 39.000 0.025 0.000 1.440 165 F HN -0.327 nan 8.300 nan 0.000 0.505 166 V N 2.066 121.983 119.914 0.004 0.000 2.623 166 V HA 0.561 4.681 4.120 -0.001 0.000 0.304 166 V C -1.433 174.758 176.094 0.163 0.000 1.054 166 V CA -0.542 61.724 62.300 -0.058 0.000 0.882 166 V CB 1.573 33.382 31.823 -0.023 0.000 1.002 166 V HN 0.839 nan 8.190 nan 0.000 0.424 167 L N 6.691 128.015 121.223 0.169 0.000 2.296 167 L HA 0.775 5.114 4.340 -0.001 0.000 0.286 167 L C -0.623 176.381 176.870 0.224 0.000 1.023 167 L CA 0.031 55.068 54.840 0.328 0.000 0.812 167 L CB 1.698 44.033 42.059 0.460 0.000 1.223 167 L HN 0.447 nan 8.230 nan 0.000 0.421 168 V N 4.269 124.322 119.914 0.231 0.000 2.409 168 V HA 0.489 4.609 4.120 -0.001 0.000 0.291 168 V C 0.134 176.367 176.094 0.232 0.000 1.020 168 V CA -0.486 61.948 62.300 0.224 0.000 0.848 168 V CB 1.481 33.462 31.823 0.263 0.000 0.990 168 V HN 0.855 nan 8.190 nan 0.000 0.430 169 T N 3.795 118.469 114.554 0.200 0.000 2.859 169 T HA 0.847 5.196 4.350 -0.001 0.000 0.281 169 T C -0.350 174.462 174.700 0.187 0.000 1.005 169 T CA 0.138 62.343 62.100 0.175 0.000 1.025 169 T CB 1.350 70.302 68.868 0.140 0.000 0.977 169 T HN 1.115 nan 8.240 nan 0.000 0.458 170 A N 3.188 126.117 122.820 0.181 0.000 2.594 170 A HA 0.656 4.975 4.320 -0.001 0.000 0.295 170 A C -2.084 175.585 177.584 0.141 0.000 1.071 170 A CA -0.648 51.488 52.037 0.165 0.000 0.685 170 A CB 1.460 20.593 19.000 0.220 0.000 1.285 170 A HN 0.842 nan 8.150 nan 0.000 0.405 171 Y N 2.344 122.593 120.300 -0.086 0.000 2.646 171 Y HA 0.509 5.058 4.550 -0.002 0.000 0.334 171 Y C -0.552 175.162 175.900 -0.310 0.000 1.004 171 Y CA -1.141 56.856 58.100 -0.172 0.000 1.301 171 Y CB 0.644 38.983 38.460 -0.201 0.000 1.093 171 Y HN 0.523 nan 8.280 nan 0.000 0.530 172 V N 7.930 127.484 119.914 -0.601 0.000 2.694 172 V HA 0.074 4.193 4.120 -0.001 0.000 0.306 172 V C -1.965 173.466 176.094 -1.106 0.000 1.054 172 V CA -1.106 60.696 62.300 -0.829 0.000 1.161 172 V CB 0.202 31.829 31.823 -0.327 0.000 0.916 172 V HN 0.668 nan 8.190 nan 0.000 0.490 173 P HA 0.053 nan 4.420 nan 0.000 0.265 173 P C -0.132 176.907 177.300 -0.435 0.000 1.222 173 P CA 0.207 62.864 63.100 -0.739 0.000 0.767 173 P CB 0.106 31.457 31.700 -0.583 0.000 0.801 174 N N 2.562 121.075 118.700 -0.313 0.000 2.497 174 N HA 0.129 4.868 4.740 -0.001 0.000 0.268 174 N C 1.246 176.718 175.510 -0.062 0.000 1.171 174 N CA -0.311 52.642 53.050 -0.163 0.000 0.948 174 N CB 0.573 38.996 38.487 -0.108 0.000 1.069 174 N HN 0.284 nan 8.380 nan 0.000 0.460 175 A N 3.251 126.050 122.820 -0.035 0.000 2.125 175 A HA 0.132 4.451 4.320 -0.001 0.000 0.219 175 A C 1.141 178.736 177.584 0.018 0.000 1.156 175 A CA 1.204 53.249 52.037 0.015 0.000 0.671 175 A CB -1.069 17.947 19.000 0.026 0.000 0.794 175 A HN 1.067 nan 8.150 nan 0.000 0.459 176 G N -1.300 107.499 108.800 -0.002 0.000 2.828 176 G HA2 -0.143 3.816 3.960 -0.001 0.000 0.463 176 G HA3 -0.143 3.816 3.960 -0.001 0.000 0.463 176 G C -0.405 174.501 174.900 0.010 0.000 1.394 176 G CA -0.397 44.705 45.100 0.003 0.000 0.862 176 G HN 0.525 nan 8.290 nan 0.000 0.540 177 R N 0.451 120.958 120.500 0.011 0.000 2.643 177 R HA 0.455 4.794 4.340 -0.001 0.000 0.270 177 R C 1.728 178.043 176.300 0.025 0.000 1.061 177 R CA 0.829 56.941 56.100 0.020 0.000 1.107 177 R CB 0.068 30.379 30.300 0.019 0.000 0.999 177 R HN 2.422 nan 8.270 nan 0.000 0.460 178 G N 1.670 110.490 108.800 0.033 0.000 2.187 178 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.261 178 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.261 178 G C 0.430 175.350 174.900 0.034 0.000 1.000 178 G CA 0.524 45.644 45.100 0.033 0.000 0.718 178 G HN 0.697 nan 8.290 nan 0.000 0.519 179 L N -2.602 118.644 121.223 0.038 0.000 3.739 179 L HA -0.318 4.021 4.340 -0.001 0.000 0.442 179 L C 2.126 179.020 176.870 0.039 0.000 1.241 179 L CA 0.719 55.584 54.840 0.041 0.000 0.819 179 L CB -2.415 39.672 42.059 0.046 0.000 1.679 179 L HN 0.728 nan 8.230 nan 0.000 0.889 180 V N -2.402 117.531 119.914 0.032 0.000 2.407 180 V HA -0.189 3.930 4.120 -0.001 0.000 0.248 180 V C 2.031 178.150 176.094 0.041 0.000 1.055 180 V CA 1.966 64.282 62.300 0.028 0.000 1.049 180 V CB -0.429 31.402 31.823 0.014 0.000 0.662 180 V HN 0.671 nan 8.190 nan 0.000 0.455 181 R N -0.236 120.297 120.500 0.055 0.000 2.586 181 R HA 0.358 4.697 4.340 -0.001 0.000 0.336 181 R C 1.640 178.020 176.300 0.133 0.000 1.060 181 R CA -0.218 55.943 56.100 0.102 0.000 1.079 181 R CB 0.163 30.520 30.300 0.094 0.000 1.317 181 R HN 0.459 nan 8.270 nan 0.000 0.568 182 L N 0.999 122.274 121.223 0.086 0.000 2.017 182 L HA -0.156 4.184 4.340 -0.001 0.000 0.208 182 L C 1.741 178.656 176.870 0.075 0.000 1.073 182 L CA 2.094 56.975 54.840 0.069 0.000 0.745 182 L CB -0.536 41.555 42.059 0.052 0.000 0.894 182 L HN 0.428 nan 8.230 nan 0.000 0.432 183 E N -1.274 118.979 120.200 0.089 0.000 2.118 183 E HA -0.309 4.040 4.350 -0.001 0.000 0.195 183 E C 2.174 178.846 176.600 0.121 0.000 0.992 183 E CA 1.605 58.059 56.400 0.089 0.000 0.804 183 E CB -0.306 29.447 29.700 0.088 0.000 0.741 183 E HN 0.602 nan 8.360 nan 0.000 0.458 184 Y N 1.161 121.496 120.300 0.058 0.000 2.220 184 Y HA -0.158 4.391 4.550 -0.001 0.000 0.291 184 Y C 2.308 178.276 175.900 0.113 0.000 1.129 184 Y CA 1.918 60.072 58.100 0.089 0.000 1.161 184 Y CB -0.341 38.162 38.460 0.072 0.000 0.997 184 Y HN -0.070 nan 8.280 nan 0.000 0.522 185 R N 1.010 121.420 120.500 -0.149 0.000 2.103 185 R HA -0.232 4.107 4.340 -0.001 0.000 0.242 185 R C 2.093 178.328 176.300 -0.108 0.000 1.142 185 R CA 2.416 58.396 56.100 -0.199 0.000 0.960 185 R CB -0.796 29.479 30.300 -0.041 0.000 0.858 185 R HN 0.587 nan 8.270 nan 0.000 0.439 186 Q N -0.547 119.224 119.800 -0.048 0.000 2.135 186 Q HA -0.147 4.193 4.340 -0.001 0.000 0.204 186 Q C 2.298 178.272 176.000 -0.043 0.000 0.981 186 Q CA 1.781 57.574 55.803 -0.016 0.000 0.856 186 Q CB -0.187 28.556 28.738 0.009 0.000 0.902 186 Q HN 0.347 nan 8.270 nan 0.000 0.425 187 R N 0.010 120.467 120.500 -0.071 0.000 2.115 187 R HA -0.127 4.212 4.340 -0.001 0.000 0.226 187 R C 2.030 178.243 176.300 -0.146 0.000 1.100 187 R CA 0.993 57.076 56.100 -0.028 0.000 0.980 187 R CB -0.171 30.185 30.300 0.092 0.000 0.875 187 R HN 0.491 nan 8.270 nan 0.000 0.445 188 W N 2.114 123.074 121.300 -0.568 0.000 2.353 188 W HA -0.209 4.451 4.660 -0.001 0.000 0.319 188 W C 0.809 177.109 176.519 -0.365 0.000 1.207 188 W CA 1.496 58.375 57.345 -0.777 0.000 1.291 188 W CB -0.599 28.375 29.460 -0.810 0.000 1.159 188 W HN 0.044 nan 8.180 nan 0.000 0.478 189 D N 0.460 120.763 120.400 -0.161 0.000 2.160 189 D HA -0.310 4.329 4.640 -0.001 0.000 0.189 189 D C 1.965 178.164 176.300 -0.168 0.000 1.003 189 D CA 2.454 56.397 54.000 -0.096 0.000 0.846 189 D CB -0.893 39.941 40.800 0.057 0.000 0.949 189 D HN 0.434 nan 8.370 nan 0.000 0.446 190 E N 0.387 120.508 120.200 -0.132 0.000 2.023 190 E HA -0.221 4.128 4.350 -0.001 0.000 0.196 190 E C 2.062 178.583 176.600 -0.132 0.000 1.003 190 E CA 1.368 57.705 56.400 -0.106 0.000 0.809 190 E CB -0.136 29.528 29.700 -0.058 0.000 0.755 190 E HN 0.183 nan 8.360 nan 0.000 0.449 191 A N 0.681 123.408 122.820 -0.155 0.000 1.917 191 A HA -0.224 4.095 4.320 -0.001 0.000 0.219 191 A C 2.060 179.549 177.584 -0.159 0.000 1.182 191 A CA 1.659 53.624 52.037 -0.119 0.000 0.633 191 A CB -0.985 17.974 19.000 -0.068 0.000 0.819 191 A HN 0.531 nan 8.150 nan 0.000 0.448 192 F N 1.613 121.187 119.950 -0.626 0.000 2.051 192 F HA -0.206 4.321 4.527 -0.001 0.000 0.296 192 F C 2.577 178.229 175.800 -0.248 0.000 1.122 192 F CA 1.832 59.446 58.000 -0.642 0.000 1.201 192 F CB -0.704 37.641 39.000 -1.092 0.000 0.978 192 F HN 0.415 nan 8.300 nan 0.000 0.472 193 R N 0.476 120.775 120.500 -0.334 0.000 2.120 193 R HA -0.147 4.193 4.340 -0.001 0.000 0.234 193 R C 2.034 178.189 176.300 -0.242 0.000 1.123 193 R CA 1.768 57.646 56.100 -0.370 0.000 0.975 193 R CB -0.780 29.358 30.300 -0.269 0.000 0.866 193 R HN 0.239 nan 8.270 nan 0.000 0.446 194 K N 0.039 120.352 120.400 -0.144 0.000 2.147 194 K HA -0.135 4.184 4.320 -0.001 0.000 0.205 194 K C 1.841 178.405 176.600 -0.059 0.000 1.049 194 K CA 1.563 57.795 56.287 -0.090 0.000 0.936 194 K CB -0.242 32.230 32.500 -0.046 0.000 0.722 194 K HN 0.175 nan 8.250 nan 0.000 0.446 195 F N 1.644 121.491 119.950 -0.171 0.000 2.084 195 F HA -0.127 4.399 4.527 -0.001 0.000 0.296 195 F C 1.718 177.422 175.800 -0.161 0.000 1.111 195 F CA 1.225 59.149 58.000 -0.127 0.000 1.224 195 F CB -0.270 38.687 39.000 -0.072 0.000 0.991 195 F HN -0.151 nan 8.300 nan 0.000 0.471 196 L N 0.596 121.624 121.223 -0.326 0.000 2.083 196 L HA -0.218 4.121 4.340 -0.001 0.000 0.209 196 L C 2.538 179.184 176.870 -0.373 0.000 1.083 196 L CA 1.750 56.329 54.840 -0.435 0.000 0.752 196 L CB -0.777 41.037 42.059 -0.408 0.000 0.899 196 L HN 0.162 nan 8.230 nan 0.000 0.433 197 K N 0.283 120.503 120.400 -0.299 0.000 2.209 197 K HA -0.137 4.182 4.320 -0.001 0.000 0.204 197 K C 1.946 178.412 176.600 -0.223 0.000 1.048 197 K CA 1.311 57.459 56.287 -0.233 0.000 0.940 197 K CB -0.188 32.200 32.500 -0.187 0.000 0.729 197 K HN 0.339 nan 8.250 nan 0.000 0.451 198 G N 0.401 109.040 108.800 -0.268 0.000 2.551 198 G HA2 -0.075 3.884 3.960 -0.001 0.000 0.216 198 G HA3 -0.075 3.884 3.960 -0.001 0.000 0.216 198 G C 1.329 176.065 174.900 -0.273 0.000 1.137 198 G CA 0.007 44.963 45.100 -0.240 0.000 0.798 198 G HN 0.165 nan 8.290 nan 0.000 0.536 199 L N 0.275 121.273 121.223 -0.375 0.000 2.102 199 L HA 0.114 4.453 4.340 -0.001 0.000 0.202 199 L C 3.286 180.035 176.870 -0.202 0.000 1.076 199 L CA 0.947 55.592 54.840 -0.325 0.000 0.761 199 L CB -0.256 41.547 42.059 -0.427 0.000 0.921 199 L HN 0.287 nan 8.230 nan 0.000 0.444 200 A N 0.084 122.788 122.820 -0.194 0.000 1.972 200 A HA -0.213 4.106 4.320 -0.001 0.000 0.219 200 A C 2.453 179.968 177.584 -0.116 0.000 1.169 200 A CA 1.756 53.711 52.037 -0.136 0.000 0.635 200 A CB -0.638 18.272 19.000 -0.151 0.000 0.810 200 A HN 0.554 nan 8.150 nan 0.000 0.446 201 S N -0.203 115.420 115.700 -0.129 0.000 2.402 201 S HA -0.247 4.223 4.470 -0.001 0.000 0.233 201 S C 1.994 176.546 174.600 -0.082 0.000 1.030 201 S CA 1.524 59.662 58.200 -0.103 0.000 1.003 201 S CB -0.373 62.763 63.200 -0.107 0.000 0.813 201 S HN 0.700 nan 8.310 nan 0.000 0.477 202 R N 1.353 121.801 120.500 -0.087 0.000 2.105 202 R HA 0.311 4.651 4.340 -0.001 0.000 0.214 202 R C 0.466 176.736 176.300 -0.050 0.000 1.091 202 R CA 0.599 56.658 56.100 -0.067 0.000 1.007 202 R CB 0.201 30.455 30.300 -0.077 0.000 0.912 202 R HN 0.409 nan 8.270 nan 0.000 0.450 203 K N 0.546 120.917 120.400 -0.050 0.000 2.523 203 K HA 0.372 4.691 4.320 -0.001 0.000 0.257 203 K C -2.807 173.794 176.600 0.002 0.000 0.932 203 K CA -2.282 53.995 56.287 -0.016 0.000 0.812 203 K CB 2.399 34.890 32.500 -0.015 0.000 1.326 203 K HN -0.180 nan 8.250 nan 0.000 0.433 204 P HA -0.114 nan 4.420 nan 0.000 0.263 204 P C -1.236 176.129 177.300 0.109 0.000 1.175 204 P CA -0.045 63.092 63.100 0.061 0.000 0.761 204 P CB 0.324 32.079 31.700 0.091 0.000 0.794 205 L N 5.306 126.566 121.223 0.063 0.000 2.334 205 L HA 0.581 4.920 4.340 -0.001 0.000 0.276 205 L C -1.186 175.757 176.870 0.123 0.000 1.014 205 L CA -0.435 54.460 54.840 0.092 0.000 0.815 205 L CB 2.039 44.096 42.059 -0.002 0.000 1.268 205 L HN 0.061 nan 8.230 nan 0.000 0.428 206 V N 5.903 125.945 119.914 0.213 0.000 2.419 206 V HA 0.412 4.531 4.120 -0.001 0.000 0.287 206 V C -0.820 175.427 176.094 0.254 0.000 1.017 206 V CA -0.495 61.940 62.300 0.224 0.000 0.844 206 V CB 1.336 33.305 31.823 0.244 0.000 1.011 206 V HN 0.676 nan 8.190 nan 0.000 0.429 207 L N 7.487 128.840 121.223 0.216 0.000 2.287 207 L HA 0.823 5.162 4.340 -0.001 0.000 0.287 207 L C -0.032 176.966 176.870 0.214 0.000 1.022 207 L CA -0.063 54.902 54.840 0.208 0.000 0.814 207 L CB 0.888 43.031 42.059 0.139 0.000 1.217 207 L HN 0.900 nan 8.230 nan 0.000 0.420 208 C N 2.600 121.991 119.300 0.153 0.000 2.595 208 C HA 1.083 5.542 4.460 -0.001 0.000 0.338 208 C C 0.367 175.341 174.990 -0.026 0.000 1.219 208 C CA 0.135 59.083 59.018 -0.117 0.000 1.811 208 C CB 0.755 28.322 27.740 -0.288 0.000 2.313 208 C HN 1.581 nan 8.230 nan 0.000 0.499 209 G N 1.181 109.916 108.800 -0.108 0.000 2.381 209 G HA2 0.217 4.176 3.960 -0.001 0.000 0.672 209 G HA3 0.217 4.176 3.960 -0.001 0.000 0.672 209 G C -1.385 173.590 174.900 0.125 0.000 1.324 209 G CA -0.192 44.926 45.100 0.030 0.000 0.975 209 G HN 1.105 nan 8.290 nan 0.000 0.593 210 D N 0.433 120.911 120.400 0.131 0.000 2.346 210 D HA 0.224 4.863 4.640 -0.001 0.000 0.267 210 D C 1.585 178.001 176.300 0.193 0.000 1.320 210 D CA -0.072 54.033 54.000 0.176 0.000 0.951 210 D CB 0.262 41.153 40.800 0.152 0.000 1.079 210 D HN 0.380 nan 8.370 nan 0.000 0.509 211 L N 3.286 124.667 121.223 0.264 0.000 2.611 211 L HA 0.084 4.423 4.340 -0.001 0.000 0.229 211 L C 0.790 177.753 176.870 0.155 0.000 1.137 211 L CA -0.337 54.648 54.840 0.242 0.000 0.901 211 L CB -0.693 41.553 42.059 0.311 0.000 1.098 211 L HN 0.434 nan 8.230 nan 0.000 0.456 212 N N 1.051 119.825 118.700 0.123 0.000 2.678 212 N HA -0.224 4.515 4.740 -0.001 0.000 0.268 212 N C -0.915 174.646 175.510 0.084 0.000 1.010 212 N CA 0.688 53.766 53.050 0.047 0.000 0.784 212 N CB -0.378 38.063 38.487 -0.077 0.000 0.905 212 N HN 0.154 nan 8.380 nan 0.000 0.552 213 V N -0.156 119.851 119.914 0.155 0.000 2.881 213 V HA 0.581 4.700 4.120 -0.001 0.000 0.275 213 V C -1.087 175.114 176.094 0.178 0.000 1.518 213 V CA -0.263 62.137 62.300 0.167 0.000 0.936 213 V CB 1.170 33.032 31.823 0.064 0.000 1.165 213 V HN 0.481 nan 8.190 nan 0.000 0.447 214 A N 5.124 128.137 122.820 0.323 0.000 2.415 214 A HA 0.409 4.728 4.320 -0.001 0.000 0.309 214 A C 0.860 178.628 177.584 0.307 0.000 1.356 214 A CA 0.564 52.771 52.037 0.283 0.000 0.998 214 A CB -0.431 18.641 19.000 0.119 0.000 1.145 214 A HN 1.284 nan 8.150 nan 0.000 0.545 215 H N 2.136 121.186 119.070 -0.034 0.000 2.371 215 H HA -0.146 4.409 4.556 -0.001 0.000 0.292 215 H C 0.951 176.358 175.328 0.131 0.000 1.066 215 H CA 1.884 57.886 56.048 -0.078 0.000 1.153 215 H CB 0.331 30.029 29.762 -0.107 0.000 1.375 215 H HN 0.726 nan 8.280 nan 0.000 0.558 216 E N 0.410 120.624 120.200 0.023 0.000 2.232 216 E HA 0.144 4.494 4.350 -0.001 0.000 0.264 216 E C 0.816 177.517 176.600 0.169 0.000 0.973 216 E CA 0.053 56.445 56.400 -0.012 0.000 0.849 216 E CB 0.509 30.108 29.700 -0.168 0.000 1.198 216 E HN 0.650 nan 8.360 nan 0.000 0.407 217 E N -0.158 120.151 120.200 0.182 0.000 2.169 217 E HA -0.223 4.126 4.350 -0.001 0.000 0.202 217 E C 1.838 178.409 176.600 -0.049 0.000 1.016 217 E CA 1.454 57.909 56.400 0.092 0.000 0.817 217 E CB -0.216 29.530 29.700 0.076 0.000 0.736 217 E HN 0.708 nan 8.360 nan 0.000 0.462 218 I N 1.271 121.831 120.570 -0.016 0.000 2.850 218 I HA -0.182 3.987 4.170 -0.001 0.000 0.266 218 I C 0.556 176.670 176.117 -0.005 0.000 1.257 218 I CA 0.962 62.239 61.300 -0.037 0.000 1.465 218 I CB 0.120 38.097 38.000 -0.038 0.000 1.091 218 I HN -0.051 nan 8.210 nan 0.000 0.467 219 D N 2.159 122.566 120.400 0.012 0.000 2.352 219 D HA 0.214 4.853 4.640 -0.001 0.000 0.236 219 D C 0.110 176.394 176.300 -0.027 0.000 1.148 219 D CA 0.365 54.390 54.000 0.042 0.000 0.844 219 D CB 0.027 40.892 40.800 0.107 0.000 0.933 219 D HN 0.405 nan 8.370 nan 0.000 0.507 220 L N -3.928 117.226 121.223 -0.116 0.000 2.794 220 L HA 0.486 4.825 4.340 -0.001 0.000 0.261 220 L C 0.541 177.141 176.870 -0.451 0.000 0.989 220 L CA -1.021 53.471 54.840 -0.580 0.000 0.900 220 L CB 1.865 43.178 42.059 -1.244 0.000 1.473 220 L HN -0.422 nan 8.230 nan 0.000 0.414 221 R N 1.505 121.611 120.500 -0.656 0.000 2.070 221 R HA 0.125 4.464 4.340 -0.001 0.000 0.227 221 R C 0.309 176.470 176.300 -0.232 0.000 1.147 221 R CA 2.006 57.936 56.100 -0.284 0.000 0.924 221 R CB -0.244 29.888 30.300 -0.280 0.000 0.827 221 R HN 0.845 nan 8.270 nan 0.000 0.431 222 N N 1.146 119.654 118.700 -0.320 0.000 2.645 222 N HA 0.144 4.883 4.740 -0.001 0.000 0.233 222 N C -2.330 172.949 175.510 -0.385 0.000 1.058 222 N CA -1.432 51.472 53.050 -0.242 0.000 0.942 222 N CB 1.248 39.648 38.487 -0.145 0.000 1.210 222 N HN 0.175 nan 8.380 nan 0.000 0.512 223 P HA -0.094 nan 4.420 nan 0.000 0.215 223 P C 1.567 178.784 177.300 -0.139 0.000 1.157 223 P CA 1.781 64.615 63.100 -0.444 0.000 0.859 223 P CB 0.359 31.928 31.700 -0.218 0.000 0.786 224 K N -0.043 120.326 120.400 -0.051 0.000 2.148 224 K HA 0.029 4.348 4.320 -0.001 0.000 0.204 224 K C 2.222 178.836 176.600 0.022 0.000 1.050 224 K CA 1.683 57.983 56.287 0.021 0.000 0.942 224 K CB -2.043 30.466 32.500 0.015 0.000 0.724 224 K HN 0.285 nan 8.250 nan 0.000 0.446 225 G N 0.084 108.873 108.800 -0.018 0.000 2.920 225 G HA2 0.031 3.990 3.960 -0.001 0.000 0.208 225 G HA3 0.031 3.990 3.960 -0.001 0.000 0.208 225 G C 0.803 175.726 174.900 0.038 0.000 1.159 225 G CA 0.654 45.760 45.100 0.009 0.000 0.784 225 G HN 0.671 nan 8.290 nan 0.000 0.535 226 N N -0.855 117.869 118.700 0.040 0.000 2.194 226 N HA 0.132 4.871 4.740 -0.001 0.000 0.231 226 N C 1.538 177.216 175.510 0.280 0.000 1.247 226 N CA -0.325 52.803 53.050 0.130 0.000 0.884 226 N CB 0.600 39.084 38.487 -0.006 0.000 1.146 226 N HN 0.060 nan 8.380 nan 0.000 0.516 227 K N 1.270 121.823 120.400 0.254 0.000 2.089 227 K HA -0.148 4.172 4.320 -0.001 0.000 0.210 227 K C 0.813 177.494 176.600 0.136 0.000 1.048 227 K CA 1.228 57.639 56.287 0.207 0.000 0.926 227 K CB 0.020 32.587 32.500 0.112 0.000 0.714 227 K HN 0.241 nan 8.250 nan 0.000 0.448 228 K N 0.381 120.859 120.400 0.129 0.000 2.387 228 K HA 0.081 4.400 4.320 -0.001 0.000 0.198 228 K C 0.302 176.979 176.600 0.129 0.000 1.022 228 K CA -0.185 56.164 56.287 0.103 0.000 1.128 228 K CB 0.166 32.712 32.500 0.076 0.000 0.853 228 K HN 0.134 nan 8.250 nan 0.000 0.523 229 N N 1.427 120.243 118.700 0.192 0.000 2.508 229 N HA 0.192 4.932 4.740 -0.001 0.000 0.285 229 N C -0.961 174.695 175.510 0.244 0.000 1.144 229 N CA -0.135 53.046 53.050 0.219 0.000 0.978 229 N CB 1.332 40.000 38.487 0.302 0.000 1.180 229 N HN 0.026 nan 8.380 nan 0.000 0.484 230 A N 1.187 124.102 122.820 0.158 0.000 2.522 230 A HA 0.416 4.735 4.320 -0.001 0.000 0.256 230 A C 1.196 178.866 177.584 0.145 0.000 1.086 230 A CA 0.800 52.902 52.037 0.108 0.000 0.763 230 A CB -0.660 18.355 19.000 0.024 0.000 1.024 230 A HN 0.969 nan 8.150 nan 0.000 0.502 231 G N 0.656 109.585 108.800 0.215 0.000 2.255 231 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.196 231 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.196 231 G C 0.078 175.332 174.900 0.590 0.000 0.998 231 G CA 0.368 45.670 45.100 0.336 0.000 0.656 231 G HN 1.456 nan 8.290 nan 0.000 0.490 232 F N 2.870 122.989 119.950 0.281 0.000 2.739 232 F HA 0.404 4.930 4.527 -0.002 0.000 0.366 232 F C 0.962 176.806 175.800 0.074 0.000 1.279 232 F CA 0.430 58.500 58.000 0.117 0.000 1.151 232 F CB 0.165 39.133 39.000 -0.052 0.000 1.132 232 F HN 0.275 nan 8.300 nan 0.000 0.511 233 T N -1.633 112.925 114.554 0.007 0.000 2.828 233 T HA 0.302 4.651 4.350 -0.001 0.000 0.290 233 T C -1.833 172.772 174.700 -0.157 0.000 1.019 233 T CA -1.407 60.662 62.100 -0.051 0.000 1.031 233 T CB 1.471 70.350 68.868 0.017 0.000 1.001 233 T HN -0.085 nan 8.240 nan 0.000 0.531 234 P HA -0.054 nan 4.420 nan 0.000 0.216 234 P C 1.618 178.882 177.300 -0.060 0.000 1.153 234 P CA 0.959 63.986 63.100 -0.123 0.000 0.848 234 P CB 0.011 31.666 31.700 -0.075 0.000 0.787 235 Q N -0.139 119.645 119.800 -0.027 0.000 2.096 235 Q HA -0.188 4.151 4.340 -0.001 0.000 0.204 235 Q C 2.068 178.080 176.000 0.019 0.000 0.982 235 Q CA 1.619 57.423 55.803 0.001 0.000 0.850 235 Q CB -0.808 27.936 28.738 0.011 0.000 0.901 235 Q HN 0.412 nan 8.270 nan 0.000 0.422 236 E N 0.137 120.349 120.200 0.019 0.000 2.046 236 E HA -0.100 4.249 4.350 -0.001 0.000 0.190 236 E C 2.095 178.742 176.600 0.079 0.000 0.982 236 E CA 0.644 57.077 56.400 0.055 0.000 0.800 236 E CB -0.040 29.696 29.700 0.061 0.000 0.756 236 E HN 0.240 nan 8.360 nan 0.000 0.449 237 R N 0.723 121.234 120.500 0.018 0.000 2.091 237 R HA -0.209 4.130 4.340 -0.001 0.000 0.238 237 R C 2.445 178.834 176.300 0.149 0.000 1.136 237 R CA 1.548 57.687 56.100 0.065 0.000 0.959 237 R CB -0.257 29.971 30.300 -0.118 0.000 0.856 237 R HN 0.206 nan 8.270 nan 0.000 0.437 238 Q N -0.127 119.716 119.800 0.071 0.000 2.119 238 Q HA -0.102 4.237 4.340 -0.001 0.000 0.201 238 Q C 2.104 178.146 176.000 0.069 0.000 0.972 238 Q CA 1.632 57.476 55.803 0.067 0.000 0.847 238 Q CB -0.157 28.596 28.738 0.027 0.000 0.903 238 Q HN 0.453 nan 8.270 nan 0.000 0.433 239 G N -0.151 108.692 108.800 0.073 0.000 2.422 239 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.218 239 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.218 239 G C 1.131 176.062 174.900 0.052 0.000 1.146 239 G CA 0.552 45.686 45.100 0.057 0.000 0.769 239 G HN 0.436 nan 8.290 nan 0.000 0.547 240 F N 2.196 122.115 119.950 -0.053 0.000 2.186 240 F HA 0.101 4.627 4.527 -0.001 0.000 0.299 240 F C 2.580 178.247 175.800 -0.222 0.000 1.090 240 F CA 1.400 59.303 58.000 -0.162 0.000 1.307 240 F CB -0.307 38.561 39.000 -0.219 0.000 1.019 240 F HN 0.119 nan 8.300 nan 0.000 0.489 241 G N -0.225 108.581 108.800 0.009 0.000 2.408 241 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.217 241 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.217 241 G C 1.565 176.408 174.900 -0.094 0.000 1.150 241 G CA 0.685 45.791 45.100 0.009 0.000 0.776 241 G HN 0.272 nan 8.290 nan 0.000 0.542 242 E N 0.305 120.455 120.200 -0.083 0.000 2.023 242 E HA -0.141 4.208 4.350 -0.001 0.000 0.196 242 E C 2.496 178.991 176.600 -0.175 0.000 1.003 242 E CA 0.860 57.200 56.400 -0.099 0.000 0.809 242 E CB -0.838 28.818 29.700 -0.072 0.000 0.755 242 E HN 0.358 nan 8.360 nan 0.000 0.449 243 L N 1.154 122.228 121.223 -0.248 0.000 2.021 243 L HA -0.211 4.128 4.340 -0.001 0.000 0.215 243 L C 2.371 179.034 176.870 -0.345 0.000 1.074 243 L CA 1.577 56.221 54.840 -0.327 0.000 0.760 243 L CB -0.610 41.200 42.059 -0.415 0.000 0.889 243 L HN 0.093 nan 8.230 nan 0.000 0.433 244 L N -0.745 120.233 121.223 -0.409 0.000 2.017 244 L HA -0.243 4.096 4.340 -0.001 0.000 0.208 244 L C 2.672 179.445 176.870 -0.161 0.000 1.073 244 L CA 1.933 56.588 54.840 -0.309 0.000 0.745 244 L CB -0.669 41.197 42.059 -0.321 0.000 0.894 244 L HN 0.565 nan 8.230 nan 0.000 0.432 245 Q N -0.795 118.932 119.800 -0.123 0.000 2.424 245 Q HA 0.045 4.384 4.340 -0.001 0.000 0.204 245 Q C 1.822 177.768 176.000 -0.091 0.000 0.933 245 Q CA 0.848 56.611 55.803 -0.066 0.000 0.929 245 Q CB 0.125 28.845 28.738 -0.029 0.000 1.037 245 Q HN 0.384 nan 8.270 nan 0.000 0.511 246 A N 0.783 123.524 122.820 -0.131 0.000 1.942 246 A HA 0.115 4.434 4.320 -0.001 0.000 0.209 246 A C 2.168 179.656 177.584 -0.160 0.000 1.214 246 A CA 0.538 52.496 52.037 -0.132 0.000 0.686 246 A CB -0.342 18.578 19.000 -0.134 0.000 0.871 246 A HN 0.161 nan 8.150 nan 0.000 0.460 247 V N 1.345 121.139 119.914 -0.201 0.000 2.219 247 V HA -0.090 4.029 4.120 -0.001 0.000 0.248 247 V C -0.932 175.029 176.094 -0.221 0.000 1.053 247 V CA 2.055 64.223 62.300 -0.220 0.000 1.009 247 V CB -1.737 29.938 31.823 -0.247 0.000 0.636 247 V HN 0.531 nan 8.190 nan 0.000 0.445 248 P HA 0.530 nan 4.420 nan 0.000 0.283 248 P C -1.073 175.999 177.300 -0.380 0.000 1.278 248 P CA -0.294 62.606 63.100 -0.334 0.000 0.834 248 P CB 2.156 33.609 31.700 -0.411 0.000 1.150 249 L N -0.303 120.768 121.223 -0.254 0.000 2.341 249 L HA 0.799 5.138 4.340 -0.001 0.000 0.254 249 L C -0.468 176.417 176.870 0.024 0.000 1.040 249 L CA -1.098 53.656 54.840 -0.144 0.000 0.837 249 L CB 2.167 44.130 42.059 -0.161 0.000 1.425 249 L HN 0.426 nan 8.230 nan 0.000 0.414 250 A N 0.331 123.198 122.820 0.078 0.000 2.359 250 A HA 0.465 4.784 4.320 -0.001 0.000 0.303 250 A C -1.379 176.289 177.584 0.141 0.000 1.066 250 A CA -0.466 51.644 52.037 0.123 0.000 0.730 250 A CB 1.312 20.361 19.000 0.082 0.000 1.211 250 A HN 0.626 nan 8.150 nan 0.000 0.439 251 D N 2.703 123.238 120.400 0.224 0.000 2.342 251 D HA 0.166 4.805 4.640 -0.001 0.000 0.260 251 D C 1.603 178.120 176.300 0.361 0.000 1.278 251 D CA 0.854 55.077 54.000 0.371 0.000 0.910 251 D CB 0.826 41.934 40.800 0.512 0.000 1.079 251 D HN 0.510 nan 8.370 nan 0.000 0.496 252 S N 4.014 119.921 115.700 0.345 0.000 2.369 252 S HA -0.295 4.174 4.470 -0.001 0.000 0.225 252 S C 1.985 176.813 174.600 0.379 0.000 1.043 252 S CA 0.897 59.274 58.200 0.296 0.000 1.074 252 S CB -0.875 62.504 63.200 0.298 0.000 0.962 252 S HN 0.586 nan 8.310 nan 0.000 0.433 253 F N 2.727 122.875 119.950 0.330 0.000 2.113 253 F HA 0.121 4.647 4.527 -0.001 0.000 0.297 253 F C 2.592 178.606 175.800 0.357 0.000 1.103 253 F CA 1.482 59.702 58.000 0.367 0.000 1.248 253 F CB -0.264 38.895 39.000 0.263 0.000 0.999 253 F HN 0.095 nan 8.300 nan 0.000 0.475 254 R N -0.698 120.083 120.500 0.469 0.000 2.357 254 R HA -0.111 4.228 4.340 -0.001 0.000 0.202 254 R C 1.705 178.116 176.300 0.185 0.000 1.047 254 R CA 1.375 57.664 56.100 0.315 0.000 1.034 254 R CB -1.102 29.448 30.300 0.417 0.000 0.875 254 R HN 0.617 nan 8.270 nan 0.000 0.473 255 H N -1.530 117.582 119.070 0.069 0.000 2.439 255 H HA 0.193 4.748 4.556 -0.002 0.000 0.299 255 H C 1.422 176.666 175.328 -0.140 0.000 1.033 255 H CA 1.105 57.149 56.048 -0.007 0.000 1.348 255 H CB 0.169 29.950 29.762 0.031 0.000 1.449 255 H HN 0.156 nan 8.280 nan 0.000 0.544 256 L N -0.465 120.678 121.223 -0.132 0.000 2.179 256 L HA -0.009 4.330 4.340 -0.001 0.000 0.208 256 L C 0.089 176.409 176.870 -0.917 0.000 1.096 256 L CA 0.543 55.074 54.840 -0.516 0.000 0.779 256 L CB 0.166 41.904 42.059 -0.535 0.000 0.922 256 L HN 0.288 nan 8.230 nan 0.000 0.443 257 Y N -1.343 118.723 120.300 -0.389 0.000 2.837 257 Y HA 0.287 4.836 4.550 -0.001 0.000 0.356 257 Y C -1.817 173.918 175.900 -0.274 0.000 1.035 257 Y CA -2.253 55.588 58.100 -0.432 0.000 1.165 257 Y CB 0.210 38.148 38.460 -0.869 0.000 1.147 257 Y HN -0.082 nan 8.280 nan 0.000 0.628 258 P HA -0.107 nan 4.420 nan 0.000 0.217 258 P C 0.844 178.132 177.300 -0.019 0.000 1.150 258 P CA 1.535 64.600 63.100 -0.059 0.000 0.832 258 P CB 0.494 32.133 31.700 -0.102 0.000 0.787 259 N N -2.662 116.025 118.700 -0.021 0.000 2.184 259 N HA 0.057 4.796 4.740 -0.001 0.000 0.206 259 N C -0.291 175.209 175.510 -0.016 0.000 1.151 259 N CA 0.362 53.400 53.050 -0.019 0.000 0.878 259 N CB 0.068 38.539 38.487 -0.027 0.000 1.014 259 N HN 0.053 nan 8.380 nan 0.000 0.512 260 T N 4.121 118.689 114.554 0.024 0.000 2.761 260 T HA 0.150 4.500 4.350 -0.001 0.000 0.287 260 T C -2.166 172.506 174.700 -0.045 0.000 0.931 260 T CA -0.598 61.525 62.100 0.039 0.000 1.164 260 T CB 1.252 70.199 68.868 0.131 0.000 0.876 260 T HN 0.175 nan 8.240 nan 0.000 0.534 261 P HA 0.339 nan 4.420 nan 0.000 0.285 261 P C -0.648 176.376 177.300 -0.460 0.000 1.285 261 P CA -0.770 62.067 63.100 -0.438 0.000 0.854 261 P CB 0.722 31.979 31.700 -0.738 0.000 1.180 262 Y N -3.365 116.738 120.300 -0.328 0.000 4.668 262 Y HA -0.196 4.353 4.550 -0.001 0.000 0.234 262 Y C 0.557 175.693 175.900 -1.273 0.000 1.056 262 Y CA 0.210 57.967 58.100 -0.571 0.000 2.025 262 Y CB -2.943 35.473 38.460 -0.074 0.000 1.613 262 Y HN 0.517 nan 8.280 nan 0.000 0.653 263 A N 0.113 122.130 122.820 -1.338 0.000 2.252 263 A HA 0.738 5.057 4.320 -0.001 0.000 0.309 263 A C -0.606 176.191 177.584 -1.311 0.000 1.285 263 A CA -0.218 50.884 52.037 -1.557 0.000 0.900 263 A CB 0.361 18.619 19.000 -1.236 0.000 1.157 263 A HN 0.232 nan 8.150 nan 0.000 0.536 264 Y N -0.052 119.961 120.300 -0.479 0.000 2.609 264 Y HA 0.556 5.106 4.550 -0.001 0.000 0.342 264 Y C 1.196 176.699 175.900 -0.660 0.000 1.058 264 Y CA -0.373 57.392 58.100 -0.560 0.000 1.055 264 Y CB 1.975 40.023 38.460 -0.688 0.000 1.292 264 Y HN 0.618 nan 8.280 nan 0.000 0.476 265 T N -3.115 111.146 114.554 -0.488 0.000 2.975 265 T HA 0.298 4.648 4.350 -0.001 0.000 0.261 265 T C -0.487 173.947 174.700 -0.444 0.000 0.984 265 T CA 0.071 61.954 62.100 -0.361 0.000 0.911 265 T CB 0.010 68.788 68.868 -0.151 0.000 1.127 265 T HN 0.334 nan 8.240 nan 0.000 0.514 266 F N 1.113 120.519 119.950 -0.908 0.000 2.563 266 F HA 0.680 5.206 4.527 -0.001 0.000 0.316 266 F C -2.117 173.137 175.800 -0.909 0.000 1.076 266 F CA -1.679 55.800 58.000 -0.868 0.000 0.921 266 F CB 1.640 40.121 39.000 -0.865 0.000 1.209 266 F HN 0.078 nan 8.300 nan 0.000 0.462 267 W N 5.084 125.502 121.300 -1.471 0.000 3.216 267 W HA 0.158 4.817 4.660 -0.001 0.000 0.335 267 W C -0.627 175.068 176.519 -1.373 0.000 1.077 267 W CA -0.849 55.816 57.345 -1.133 0.000 1.252 267 W CB 1.617 30.768 29.460 -0.516 0.000 1.312 267 W HN 0.559 nan 8.180 nan 0.000 0.446 268 T N 1.906 115.878 114.554 -0.970 0.000 2.916 268 T HA 0.002 4.351 4.350 -0.001 0.000 0.303 268 T C 0.926 175.506 174.700 -0.200 0.000 1.025 268 T CA 0.716 62.522 62.100 -0.490 0.000 1.142 268 T CB 0.567 69.356 68.868 -0.133 0.000 0.947 268 T HN 0.265 nan 8.240 nan 0.000 0.544 269 Y N 2.993 123.252 120.300 -0.068 0.000 2.483 269 Y HA 0.103 4.652 4.550 -0.001 0.000 0.291 269 Y C 1.669 177.557 175.900 -0.021 0.000 1.143 269 Y CA 0.463 58.545 58.100 -0.031 0.000 1.289 269 Y CB -0.540 37.920 38.460 -0.001 0.000 0.983 269 Y HN 0.528 nan 8.280 nan 0.000 0.556 270 M N 0.378 120.057 119.600 0.133 0.000 2.240 270 M HA -0.006 4.473 4.480 -0.001 0.000 0.333 270 M C 0.773 177.104 176.300 0.052 0.000 1.110 270 M CA 0.179 55.527 55.300 0.081 0.000 1.173 270 M CB 0.427 33.068 32.600 0.069 0.000 1.458 270 M HN 0.196 nan 8.290 nan 0.000 0.458 271 M N 0.252 119.877 119.600 0.040 0.000 2.703 271 M HA -0.288 4.191 4.480 -0.001 0.000 0.186 271 M C -0.218 176.094 176.300 0.021 0.000 0.582 271 M CA 0.945 56.261 55.300 0.028 0.000 0.578 271 M CB -3.086 29.531 32.600 0.029 0.000 2.115 271 M HN 0.984 nan 8.290 nan 0.000 0.611 272 N N -2.067 116.648 118.700 0.024 0.000 2.725 272 N HA -0.163 4.577 4.740 -0.001 0.000 0.251 272 N C 0.858 176.366 175.510 -0.003 0.000 1.031 272 N CA 0.537 53.592 53.050 0.008 0.000 0.720 272 N CB -1.136 37.349 38.487 -0.004 0.000 0.930 272 N HN 0.731 nan 8.380 nan 0.000 0.543 273 A N 0.501 123.327 122.820 0.010 0.000 1.908 273 A HA -0.179 4.140 4.320 -0.001 0.000 0.218 273 A C 2.139 179.740 177.584 0.027 0.000 1.181 273 A CA 1.846 53.902 52.037 0.032 0.000 0.627 273 A CB -0.393 18.626 19.000 0.031 0.000 0.818 273 A HN 0.499 nan 8.150 nan 0.000 0.445 274 R N -0.075 120.362 120.500 -0.105 0.000 2.120 274 R HA -0.101 4.239 4.340 -0.001 0.000 0.234 274 R C 2.213 178.278 176.300 -0.391 0.000 1.123 274 R CA 1.609 57.407 56.100 -0.505 0.000 0.975 274 R CB -0.215 29.762 30.300 -0.538 0.000 0.866 274 R HN 0.547 nan 8.270 nan 0.000 0.446 275 S N 0.456 116.044 115.700 -0.188 0.000 2.383 275 S HA -0.083 4.386 4.470 -0.001 0.000 0.227 275 S C 1.358 175.908 174.600 -0.084 0.000 1.026 275 S CA 1.233 59.355 58.200 -0.129 0.000 0.981 275 S CB 0.016 63.171 63.200 -0.076 0.000 0.818 275 S HN 0.361 nan 8.310 nan 0.000 0.472 276 K N 1.025 121.398 120.400 -0.044 0.000 2.404 276 K HA 0.200 4.519 4.320 -0.001 0.000 0.194 276 K C 0.234 176.860 176.600 0.044 0.000 1.023 276 K CA 0.056 56.339 56.287 -0.007 0.000 1.094 276 K CB 0.019 32.520 32.500 0.002 0.000 0.841 276 K HN 0.223 nan 8.250 nan 0.000 0.523 277 N N 0.740 119.491 118.700 0.085 0.000 2.754 277 N HA -0.155 4.584 4.740 -0.001 0.000 0.248 277 N C -1.210 174.533 175.510 0.389 0.000 1.093 277 N CA 0.335 53.594 53.050 0.347 0.000 0.699 277 N CB -1.391 37.284 38.487 0.312 0.000 1.016 277 N HN -0.071 nan 8.380 nan 0.000 0.552 278 V N 0.527 120.599 119.914 0.263 0.000 2.222 278 V HA 0.651 4.770 4.120 -0.001 0.000 0.253 278 V C 1.371 177.465 176.094 0.001 0.000 1.210 278 V CA 0.332 62.670 62.300 0.064 0.000 1.079 278 V CB 0.350 32.202 31.823 0.050 0.000 1.265 278 V HN 0.468 nan 8.190 nan 0.000 0.494 279 G N 1.921 110.456 108.800 -0.442 0.000 2.818 279 G HA2 0.703 4.662 3.960 -0.001 0.000 0.286 279 G HA3 0.703 4.662 3.960 -0.001 0.000 0.286 279 G C -2.014 172.389 174.900 -0.828 0.000 1.364 279 G CA -0.638 43.985 45.100 -0.796 0.000 0.938 279 G HN 0.341 nan 8.290 nan 0.000 0.490 280 W N -0.895 119.963 121.300 -0.737 0.000 2.799 280 W HA 0.706 5.365 4.660 -0.002 0.000 0.349 280 W C 0.189 176.563 176.519 -0.241 0.000 1.100 280 W CA -1.265 55.852 57.345 -0.379 0.000 1.174 280 W CB 1.641 31.018 29.460 -0.138 0.000 1.427 280 W HN 0.426 nan 8.180 nan 0.000 0.547 281 R N 2.491 123.055 120.500 0.107 0.000 2.278 281 R HA 0.432 4.772 4.340 -0.001 0.000 0.322 281 R C -0.235 176.006 176.300 -0.100 0.000 1.058 281 R CA -0.082 55.955 56.100 -0.106 0.000 0.991 281 R CB -0.078 30.102 30.300 -0.201 0.000 1.140 281 R HN 0.745 nan 8.270 nan 0.000 0.518 282 L N 2.004 123.198 121.223 -0.048 0.000 2.731 282 L HA 0.328 4.667 4.340 -0.001 0.000 0.240 282 L C -0.503 176.466 176.870 0.166 0.000 1.120 282 L CA -0.012 54.910 54.840 0.138 0.000 0.913 282 L CB 0.614 42.746 42.059 0.121 0.000 1.213 282 L HN 0.500 nan 8.230 nan 0.000 0.515 283 D N -0.201 120.160 120.400 -0.065 0.000 2.329 283 D HA 0.446 5.085 4.640 -0.001 0.000 0.232 283 D C -0.957 175.234 176.300 -0.182 0.000 1.088 283 D CA -0.038 53.959 54.000 -0.004 0.000 0.835 283 D CB 0.994 41.807 40.800 0.022 0.000 1.078 283 D HN -0.120 nan 8.370 nan 0.000 0.495 284 Y N 0.863 121.176 120.300 0.022 0.000 2.630 284 Y HA 0.628 5.177 4.550 -0.002 0.000 0.337 284 Y C -0.578 175.296 175.900 -0.044 0.000 1.051 284 Y CA -1.327 56.828 58.100 0.091 0.000 1.121 284 Y CB 1.125 39.732 38.460 0.245 0.000 1.299 284 Y HN 0.246 nan 8.280 nan 0.000 0.498 285 F N 1.973 122.151 119.950 0.379 0.000 2.824 285 F HA 0.433 4.959 4.527 -0.001 0.000 0.375 285 F C -1.109 174.833 175.800 0.236 0.000 1.190 285 F CA -0.839 57.313 58.000 0.253 0.000 1.180 285 F CB 0.581 39.697 39.000 0.194 0.000 1.477 285 F HN 0.144 nan 8.300 nan 0.000 0.542 286 L N 4.642 126.077 121.223 0.353 0.000 2.305 286 L HA 0.555 4.894 4.340 -0.001 0.000 0.281 286 L C -0.398 176.567 176.870 0.157 0.000 1.085 286 L CA -0.502 54.466 54.840 0.213 0.000 0.813 286 L CB 1.042 43.152 42.059 0.085 0.000 1.157 286 L HN 0.316 nan 8.230 nan 0.000 0.436 287 L N 1.417 122.701 121.223 0.101 0.000 2.341 287 L HA 0.499 4.838 4.340 -0.001 0.000 0.267 287 L C 0.121 177.001 176.870 0.016 0.000 1.009 287 L CA -0.688 54.183 54.840 0.052 0.000 0.819 287 L CB 2.055 44.126 42.059 0.020 0.000 1.323 287 L HN 0.526 nan 8.230 nan 0.000 0.425 288 S N -0.676 115.018 115.700 -0.009 0.000 2.579 288 S HA 0.073 4.542 4.470 -0.001 0.000 0.275 288 S C 1.143 175.761 174.600 0.029 0.000 1.345 288 S CA -0.318 57.848 58.200 -0.056 0.000 1.031 288 S CB 0.453 63.621 63.200 -0.054 0.000 0.892 288 S HN 0.597 nan 8.310 nan 0.000 0.529 289 H N 1.389 120.426 119.070 -0.054 0.000 2.390 289 H HA -0.118 4.437 4.556 -0.002 0.000 0.298 289 H C 2.293 177.590 175.328 -0.051 0.000 1.106 289 H CA 1.321 57.336 56.048 -0.057 0.000 1.297 289 H CB -0.018 29.721 29.762 -0.038 0.000 1.375 289 H HN 0.675 nan 8.280 nan 0.000 0.509 290 S N 0.680 116.429 115.700 0.082 0.000 2.507 290 S HA -0.066 4.403 4.470 -0.001 0.000 0.235 290 S C 1.766 176.370 174.600 0.006 0.000 0.988 290 S CA 0.640 58.860 58.200 0.033 0.000 0.944 290 S CB -0.234 62.977 63.200 0.019 0.000 0.762 290 S HN 0.321 nan 8.310 nan 0.000 0.526 291 L N 0.306 121.526 121.223 -0.006 0.000 2.567 291 L HA 0.316 4.655 4.340 -0.001 0.000 0.225 291 L C 1.926 178.762 176.870 -0.057 0.000 1.119 291 L CA 0.068 54.883 54.840 -0.041 0.000 0.871 291 L CB -0.251 41.774 42.059 -0.056 0.000 1.036 291 L HN 0.290 nan 8.230 nan 0.000 0.459 292 L N 0.849 122.039 121.223 -0.055 0.000 2.131 292 L HA -0.105 4.234 4.340 -0.001 0.000 0.210 292 L C -0.188 176.659 176.870 -0.038 0.000 1.092 292 L CA 1.116 55.900 54.840 -0.093 0.000 0.759 292 L CB -1.484 40.498 42.059 -0.129 0.000 0.903 292 L HN 0.265 nan 8.230 nan 0.000 0.435 293 P HA -0.046 nan 4.420 nan 0.000 0.236 293 P C 1.003 178.296 177.300 -0.012 0.000 1.177 293 P CA 1.147 64.243 63.100 -0.007 0.000 0.773 293 P CB 0.282 31.979 31.700 -0.005 0.000 0.878 294 A N -0.397 122.406 122.820 -0.028 0.000 2.195 294 A HA 0.115 4.434 4.320 -0.001 0.000 0.210 294 A C 1.016 178.578 177.584 -0.037 0.000 1.165 294 A CA -0.068 51.945 52.037 -0.040 0.000 0.806 294 A CB -0.750 18.208 19.000 -0.069 0.000 0.847 294 A HN 0.169 nan 8.150 nan 0.000 0.482 295 L N 0.516 121.723 121.223 -0.027 0.000 2.433 295 L HA 0.197 4.536 4.340 -0.001 0.000 0.275 295 L C 0.735 177.635 176.870 0.050 0.000 1.128 295 L CA -0.074 54.763 54.840 -0.006 0.000 0.875 295 L CB 0.234 42.279 42.059 -0.023 0.000 1.171 295 L HN 0.345 nan 8.230 nan 0.000 0.463 296 C N 2.827 122.178 119.300 0.085 0.000 2.541 296 C HA 0.362 4.821 4.460 -0.001 0.000 0.284 296 C C 0.477 175.607 174.990 0.233 0.000 1.341 296 C CA -0.019 59.092 59.018 0.155 0.000 1.732 296 C CB -0.459 27.337 27.740 0.092 0.000 2.126 296 C HN 0.935 nan 8.230 nan 0.000 0.505 297 D N -1.381 119.170 120.400 0.252 0.000 2.722 297 D HA 0.224 4.863 4.640 -0.001 0.000 0.231 297 D C -1.553 174.925 176.300 0.297 0.000 1.218 297 D CA 0.102 54.290 54.000 0.314 0.000 0.753 297 D CB 1.383 42.425 40.800 0.404 0.000 1.471 297 D HN 0.034 nan 8.370 nan 0.000 0.455 298 S N 1.976 117.881 115.700 0.342 0.000 2.498 298 S HA 0.628 5.097 4.470 -0.001 0.000 0.317 298 S C -0.921 173.941 174.600 0.437 0.000 1.090 298 S CA -0.691 57.704 58.200 0.326 0.000 1.089 298 S CB 0.438 63.894 63.200 0.426 0.000 0.997 298 S HN 0.251 nan 8.310 nan 0.000 0.470 299 K N 3.987 124.566 120.400 0.299 0.000 2.208 299 K HA 0.537 4.856 4.320 -0.001 0.000 0.247 299 K C -0.827 175.890 176.600 0.195 0.000 0.953 299 K CA -0.708 55.742 56.287 0.272 0.000 0.837 299 K CB 1.789 34.429 32.500 0.234 0.000 1.131 299 K HN 0.611 nan 8.250 nan 0.000 0.431 300 I N 3.258 123.916 120.570 0.148 0.000 2.390 300 I HA 0.195 4.365 4.170 -0.001 0.000 0.283 300 I C 0.280 176.464 176.117 0.111 0.000 1.016 300 I CA -0.803 60.539 61.300 0.070 0.000 1.151 300 I CB 1.015 39.005 38.000 -0.018 0.000 1.293 300 I HN 0.176 nan 8.210 nan 0.000 0.458 301 R N 4.154 124.684 120.500 0.051 0.000 4.576 301 R HA 0.070 4.409 4.340 -0.001 0.000 0.185 301 R C 1.402 177.661 176.300 -0.069 0.000 1.837 301 R CA -0.091 56.011 56.100 0.004 0.000 1.520 301 R CB -0.635 29.627 30.300 -0.062 0.000 1.403 301 R HN 0.680 nan 8.270 nan 0.000 0.831 302 S N 0.119 115.857 115.700 0.064 0.000 2.402 302 S HA -0.197 4.272 4.470 -0.001 0.000 0.233 302 S C 1.469 176.026 174.600 -0.072 0.000 1.030 302 S CA 0.995 59.252 58.200 0.095 0.000 1.003 302 S CB 0.028 63.361 63.200 0.222 0.000 0.813 302 S HN 0.388 nan 8.310 nan 0.000 0.477 303 K N 1.576 121.932 120.400 -0.073 0.000 2.305 303 K HA 0.308 4.628 4.320 -0.001 0.000 0.199 303 K C 0.789 177.303 176.600 -0.142 0.000 1.047 303 K CA 0.458 56.689 56.287 -0.092 0.000 0.976 303 K CB -0.170 32.312 32.500 -0.031 0.000 0.765 303 K HN 0.446 nan 8.250 nan 0.000 0.474 304 A N 2.056 124.711 122.820 -0.277 0.000 2.492 304 A HA 0.205 4.524 4.320 -0.001 0.000 0.254 304 A C 0.031 177.444 177.584 -0.285 0.000 1.091 304 A CA 0.081 51.784 52.037 -0.556 0.000 0.768 304 A CB -0.000 18.140 19.000 -1.432 0.000 1.028 304 A HN 0.147 nan 8.150 nan 0.000 0.498 305 L N 1.565 122.738 121.223 -0.084 0.000 2.347 305 L HA 0.760 5.099 4.340 -0.001 0.000 0.268 305 L C 1.379 178.468 176.870 0.364 0.000 1.019 305 L CA 0.130 55.046 54.840 0.126 0.000 0.806 305 L CB 1.448 43.549 42.059 0.069 0.000 1.339 305 L HN 1.046 nan 8.230 nan 0.000 0.463 306 G N -0.175 108.828 108.800 0.338 0.000 2.227 306 G HA2 -0.148 3.811 3.960 -0.001 0.000 0.168 306 G HA3 -0.148 3.811 3.960 -0.001 0.000 0.168 306 G C -0.069 175.067 174.900 0.395 0.000 1.006 306 G CA 0.150 45.455 45.100 0.342 0.000 0.684 306 G HN 0.745 nan 8.290 nan 0.000 0.489 307 S N -0.648 115.304 115.700 0.420 0.000 2.615 307 S HA 0.460 4.929 4.470 -0.001 0.000 0.268 307 S C 0.328 175.109 174.600 0.301 0.000 1.146 307 S CA 0.834 59.249 58.200 0.359 0.000 0.818 307 S CB 0.806 64.097 63.200 0.151 0.000 1.111 307 S HN 0.479 nan 8.310 nan 0.000 0.465 308 D N 0.641 121.083 120.400 0.070 0.000 2.350 308 D HA 0.005 4.644 4.640 -0.001 0.000 0.216 308 D C 0.474 176.802 176.300 0.047 0.000 0.968 308 D CA 1.158 54.942 54.000 -0.359 0.000 0.894 308 D CB -0.388 40.007 40.800 -0.675 0.000 0.909 308 D HN 0.564 nan 8.370 nan 0.000 0.520 309 H N -0.779 118.421 119.070 0.216 0.000 2.616 309 H HA 0.453 5.008 4.556 -0.002 0.000 0.353 309 H C -0.015 175.606 175.328 0.487 0.000 1.170 309 H CA -0.975 55.271 56.048 0.331 0.000 1.212 309 H CB 2.120 32.055 29.762 0.287 0.000 1.653 309 H HN 0.204 nan 8.280 nan 0.000 0.537 310 C N 1.233 120.779 119.300 0.410 0.000 2.486 310 C HA 0.641 5.100 4.460 -0.001 0.000 0.348 310 C C -2.676 172.086 174.990 -0.380 0.000 1.203 310 C CA -2.422 56.627 59.018 0.053 0.000 1.911 310 C CB 1.846 29.679 27.740 0.154 0.000 2.340 310 C HN 0.467 nan 8.230 nan 0.000 0.511 311 P HA 0.537 nan 4.420 nan 0.000 0.281 311 P C -0.656 176.522 177.300 -0.203 0.000 1.249 311 P CA -0.273 62.344 63.100 -0.805 0.000 0.810 311 P CB 0.551 31.574 31.700 -1.129 0.000 1.008 312 I N -2.203 118.382 120.570 0.026 0.000 2.740 312 I HA 0.779 4.948 4.170 -0.001 0.000 0.303 312 I C -0.887 175.459 176.117 0.382 0.000 1.044 312 I CA -0.653 60.758 61.300 0.185 0.000 1.064 312 I CB 2.547 40.657 38.000 0.184 0.000 1.249 312 I HN 0.094 nan 8.210 nan 0.000 0.433 313 T N 4.940 119.698 114.554 0.340 0.000 2.912 313 T HA 0.625 4.975 4.350 -0.001 0.000 0.299 313 T C -1.040 173.518 174.700 -0.236 0.000 1.052 313 T CA -0.453 61.718 62.100 0.118 0.000 0.996 313 T CB 2.150 70.994 68.868 -0.040 0.000 1.070 313 T HN 0.561 nan 8.240 nan 0.000 0.465 314 L N 2.349 123.176 121.223 -0.661 0.000 2.354 314 L HA 0.744 5.083 4.340 -0.001 0.000 0.269 314 L C -1.912 174.603 176.870 -0.593 0.000 1.005 314 L CA -0.686 53.683 54.840 -0.786 0.000 0.819 314 L CB 1.351 42.550 42.059 -1.433 0.000 1.311 314 L HN 0.636 nan 8.230 nan 0.000 0.423 315 Y N 4.744 124.933 120.300 -0.185 0.000 2.350 315 Y HA 0.699 5.248 4.550 -0.002 0.000 0.338 315 Y C -0.792 175.028 175.900 -0.133 0.000 0.961 315 Y CA -0.608 57.421 58.100 -0.117 0.000 1.100 315 Y CB 1.693 40.128 38.460 -0.042 0.000 1.179 315 Y HN 0.364 nan 8.280 nan 0.000 0.454 316 L N 2.904 124.135 121.223 0.014 0.000 2.410 316 L HA 0.780 5.119 4.340 -0.001 0.000 0.270 316 L C -0.474 176.364 176.870 -0.053 0.000 0.983 316 L CA -1.250 53.547 54.840 -0.073 0.000 0.822 316 L CB 2.204 44.134 42.059 -0.214 0.000 1.285 316 L HN 0.706 nan 8.230 nan 0.000 0.409 317 A N 3.867 126.659 122.820 -0.047 0.000 2.621 317 A HA 0.635 4.955 4.320 -0.001 0.000 0.329 317 A C -0.588 176.966 177.584 -0.050 0.000 1.458 317 A CA -0.214 51.800 52.037 -0.039 0.000 1.052 317 A CB -0.010 18.973 19.000 -0.028 0.000 1.142 317 A HN 0.455 nan 8.150 nan 0.000 0.523 318 L N 0.000 121.190 121.223 -0.055 0.000 2.949 318 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 318 L CA 0.000 54.812 54.840 -0.046 0.000 0.813 318 L CB 0.000 42.015 42.059 -0.074 0.000 0.961 318 L HN 0.000 nan 8.230 nan 0.000 0.502