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_B 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 0.000 177.597 177.584 0.022 0.000 1.274 43 A CA 0.000 52.044 52.037 0.012 0.000 0.836 43 A CB 0.000 19.029 19.000 0.048 0.000 0.831 44 L N 0.219 121.453 121.223 0.020 0.000 2.633 44 L HA 0.016 4.356 4.340 -0.000 0.000 0.235 44 L C 0.166 177.110 176.870 0.123 0.000 1.163 44 L CA 1.330 56.169 54.840 -0.000 0.000 0.859 44 L CB -0.393 41.572 42.059 -0.157 0.000 0.973 44 L HN 0.663 nan 8.230 nan 0.000 0.451 45 Y N -0.308 120.000 120.300 0.014 0.000 2.457 45 Y HA 0.468 5.017 4.550 -0.000 0.000 0.343 45 Y C -0.842 175.075 175.900 0.027 0.000 0.994 45 Y CA -1.145 56.975 58.100 0.034 0.000 1.031 45 Y CB 1.733 40.219 38.460 0.044 0.000 1.246 45 Y HN -0.155 nan 8.280 nan 0.000 0.449 46 E N 4.049 123.802 120.200 -0.744 0.000 2.409 46 E HA 0.191 4.541 4.350 -0.000 0.000 0.259 46 E C -1.839 174.318 176.600 -0.738 0.000 0.932 46 E CA -0.578 55.524 56.400 -0.497 0.000 0.809 46 E CB 0.678 30.236 29.700 -0.236 0.000 1.341 46 E HN 0.629 nan 8.360 nan 0.000 0.405 47 D N 5.377 125.453 120.400 -0.540 0.000 2.520 47 D HA 0.020 4.660 4.640 -0.000 0.000 0.243 47 D C -1.721 174.512 176.300 -0.111 0.000 1.160 47 D CA -0.610 53.288 54.000 -0.169 0.000 0.877 47 D CB 0.724 41.672 40.800 0.247 0.000 1.150 47 D HN 0.246 nan 8.370 nan 0.000 0.494 48 P HA 0.071 nan 4.420 nan 0.000 0.271 48 P C -2.498 174.811 177.300 0.015 0.000 1.233 48 P CA -0.835 62.207 63.100 -0.097 0.000 0.795 48 P CB -0.439 31.156 31.700 -0.175 0.000 0.936 49 P HA 0.093 nan 4.420 nan 0.000 0.272 49 P C -0.757 176.591 177.300 0.079 0.000 1.254 49 P CA 0.277 63.401 63.100 0.040 0.000 0.795 49 P CB 0.011 31.716 31.700 0.008 0.000 1.022 50 D N -0.612 119.812 120.400 0.040 0.000 2.365 50 D HA 0.123 4.763 4.640 -0.000 0.000 0.237 50 D C -0.210 176.020 176.300 -0.116 0.000 1.190 50 D CA 0.135 54.129 54.000 -0.010 0.000 0.867 50 D CB -0.604 40.166 40.800 -0.049 0.000 1.050 50 D HN 0.344 nan 8.370 nan 0.000 0.491 51 H N 1.925 120.913 119.070 -0.138 0.000 2.934 51 H HA 0.144 4.700 4.556 -0.000 0.000 0.273 51 H C 0.295 175.453 175.328 -0.283 0.000 1.121 51 H CA -0.084 55.880 56.048 -0.140 0.000 1.451 51 H CB 0.470 30.206 29.762 -0.043 0.000 1.469 51 H HN 0.170 nan 8.280 nan 0.000 0.476 52 K N 3.969 124.194 120.400 -0.291 0.000 2.684 52 K HA 0.115 4.435 4.320 -0.000 0.000 0.215 52 K C -0.640 175.895 176.600 -0.108 0.000 1.073 52 K CA -0.022 56.095 56.287 -0.284 0.000 1.197 52 K CB 0.360 32.675 32.500 -0.308 0.000 0.955 52 K HN 0.603 nan 8.250 nan 0.000 0.473 53 T N -2.246 112.339 114.554 0.052 0.000 2.993 53 T HA 0.261 4.611 4.350 -0.000 0.000 0.312 53 T C 0.144 174.935 174.700 0.151 0.000 1.115 53 T CA -1.056 61.090 62.100 0.076 0.000 1.027 53 T CB 1.649 70.528 68.868 0.018 0.000 1.116 53 T HN 0.081 nan 8.240 nan 0.000 0.464 54 S N 2.152 117.883 115.700 0.052 0.000 2.617 54 S HA 0.332 4.802 4.470 -0.000 0.000 0.255 54 S C -1.633 172.977 174.600 0.017 0.000 1.318 54 S CA -0.848 57.359 58.200 0.011 0.000 0.978 54 S CB -0.210 62.983 63.200 -0.012 0.000 0.961 54 S HN 0.487 nan 8.310 nan 0.000 0.582 55 P HA -0.058 nan 4.420 nan 0.000 0.215 55 P C 1.682 178.985 177.300 0.005 0.000 1.157 55 P CA 1.701 64.796 63.100 -0.009 0.000 0.863 55 P CB -0.294 31.394 31.700 -0.021 0.000 0.787 56 S N -1.711 113.988 115.700 -0.002 0.000 2.584 56 S HA 0.080 4.550 4.470 -0.000 0.000 0.240 56 S C 1.754 176.356 174.600 0.004 0.000 0.975 56 S CA 0.873 59.072 58.200 -0.001 0.000 0.949 56 S CB -1.524 61.672 63.200 -0.006 0.000 0.761 56 S HN 0.344 nan 8.310 nan 0.000 0.536 57 G N 1.562 110.369 108.800 0.013 0.000 2.225 57 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.254 57 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.254 57 G C 0.012 174.913 174.900 0.003 0.000 0.988 57 G CA 0.182 45.290 45.100 0.013 0.000 0.625 57 G HN 0.933 nan 8.290 nan 0.000 0.527 58 K N 1.575 121.974 120.400 -0.001 0.000 2.326 58 K HA 0.539 4.859 4.320 -0.000 0.000 0.275 58 K C -2.299 174.297 176.600 -0.007 0.000 1.018 58 K CA -1.297 54.986 56.287 -0.006 0.000 0.962 58 K CB 1.283 33.778 32.500 -0.007 0.000 0.953 58 K HN 0.196 nan 8.250 nan 0.000 0.475 59 P HA -0.014 nan 4.420 nan 0.000 0.271 59 P C -0.631 176.665 177.300 -0.007 0.000 1.218 59 P CA -0.297 62.792 63.100 -0.018 0.000 0.780 59 P CB 0.909 32.596 31.700 -0.021 0.000 0.901 60 A N 2.489 125.308 122.820 -0.002 0.000 2.511 60 A HA 0.275 4.595 4.320 -0.000 0.000 0.242 60 A C 1.422 179.033 177.584 0.045 0.000 1.069 60 A CA 0.576 52.638 52.037 0.040 0.000 0.763 60 A CB -0.573 18.496 19.000 0.115 0.000 1.001 60 A HN 0.684 nan 8.150 nan 0.000 0.498 61 T N 0.068 114.637 114.554 0.025 0.000 2.969 61 T HA 0.343 4.693 4.350 -0.000 0.000 0.250 61 T C 0.146 174.851 174.700 0.009 0.000 1.021 61 T CA 0.223 62.333 62.100 0.017 0.000 1.003 61 T CB -0.168 68.700 68.868 -0.000 0.000 1.040 61 T HN 0.510 nan 8.240 nan 0.000 0.492 62 L N 1.272 122.483 121.223 -0.020 0.000 2.362 62 L HA 0.675 5.015 4.340 -0.000 0.000 0.275 62 L C -0.924 175.889 176.870 -0.095 0.000 0.998 62 L CA -0.750 54.049 54.840 -0.068 0.000 0.820 62 L CB 2.051 44.012 42.059 -0.163 0.000 1.270 62 L HN 0.053 nan 8.230 nan 0.000 0.415 63 K N 5.894 126.232 120.400 -0.104 0.000 2.394 63 K HA 0.619 4.939 4.320 -0.000 0.000 0.260 63 K C -1.513 175.001 176.600 -0.144 0.000 0.967 63 K CA -0.430 55.725 56.287 -0.220 0.000 0.855 63 K CB 0.891 33.286 32.500 -0.174 0.000 1.101 63 K HN 0.651 nan 8.250 nan 0.000 0.433 64 I N 3.550 124.012 120.570 -0.180 0.000 2.433 64 I HA 0.337 4.507 4.170 -0.000 0.000 0.292 64 I C -0.692 175.524 176.117 0.165 0.000 1.001 64 I CA -1.089 60.213 61.300 0.005 0.000 1.119 64 I CB 1.844 39.858 38.000 0.025 0.000 1.289 64 I HN 0.592 nan 8.210 nan 0.000 0.438 65 C N 4.915 124.374 119.300 0.266 0.000 2.396 65 C HA 0.678 5.138 4.460 -0.000 0.000 0.321 65 C C -0.004 175.175 174.990 0.315 0.000 1.233 65 C CA -0.182 59.041 59.018 0.341 0.000 1.440 65 C CB 1.008 28.947 27.740 0.331 0.000 2.110 65 C HN 0.831 nan 8.230 nan 0.000 0.473 66 S N 5.234 121.083 115.700 0.248 0.000 2.503 66 S HA 0.871 5.341 4.470 -0.000 0.000 0.301 66 S C -1.636 173.061 174.600 0.162 0.000 1.087 66 S CA -0.252 58.010 58.200 0.102 0.000 1.042 66 S CB 1.138 64.243 63.200 -0.159 0.000 1.043 66 S HN 0.848 nan 8.310 nan 0.000 0.489 67 W N 4.875 126.123 121.300 -0.086 0.000 3.615 67 W HA 0.349 5.009 4.660 -0.000 0.000 0.319 67 W C -1.324 175.037 176.519 -0.263 0.000 1.172 67 W CA -1.043 56.221 57.345 -0.134 0.000 1.240 67 W CB 0.985 30.378 29.460 -0.112 0.000 1.313 67 W HN 0.732 nan 8.180 nan 0.000 0.487 68 N N 4.521 123.293 118.700 0.121 0.000 2.807 68 N HA 0.053 4.793 4.740 -0.000 0.000 0.259 68 N C 1.270 176.554 175.510 -0.376 0.000 1.149 68 N CA 0.247 53.116 53.050 -0.302 0.000 1.042 68 N CB 0.778 38.836 38.487 -0.716 0.000 1.367 68 N HN 0.427 nan 8.380 nan 0.000 0.516 69 V N 0.280 119.755 119.914 -0.733 0.000 2.944 69 V HA -0.184 3.936 4.120 -0.000 0.000 0.265 69 V C 0.673 176.484 176.094 -0.471 0.000 1.125 69 V CA 1.548 63.222 62.300 -1.043 0.000 1.145 69 V CB -1.149 29.755 31.823 -1.532 0.000 0.725 69 V HN 0.764 nan 8.190 nan 0.000 0.510 70 D N 0.443 120.659 120.400 -0.307 0.000 2.689 70 D HA 0.080 4.720 4.640 -0.000 0.000 0.237 70 D C 0.463 176.716 176.300 -0.077 0.000 1.148 70 D CA 1.519 55.448 54.000 -0.118 0.000 0.656 70 D CB -1.536 39.307 40.800 0.071 0.000 1.050 70 D HN 2.088 nan 8.370 nan 0.000 0.426 71 G N -0.347 108.365 108.800 -0.146 0.000 2.798 71 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.658 71 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.658 71 G C 0.560 175.442 174.900 -0.031 0.000 1.148 71 G CA -0.066 44.993 45.100 -0.068 0.000 1.200 71 G HN 0.693 nan 8.290 nan 0.000 0.519 72 L N 2.144 123.335 121.223 -0.053 0.000 1.997 72 L HA -0.105 4.235 4.340 -0.000 0.000 0.216 72 L C 2.928 179.911 176.870 0.188 0.000 1.074 72 L CA 3.070 57.946 54.840 0.059 0.000 0.763 72 L CB -0.297 41.779 42.059 0.030 0.000 0.890 72 L HN 0.681 nan 8.230 nan 0.000 0.434 73 R N -0.885 119.663 120.500 0.079 0.000 2.081 73 R HA -0.125 4.215 4.340 -0.000 0.000 0.235 73 R C 2.232 178.573 176.300 0.070 0.000 1.131 73 R CA 1.253 57.389 56.100 0.058 0.000 0.960 73 R CB -0.693 29.614 30.300 0.011 0.000 0.856 73 R HN 0.564 nan 8.270 nan 0.000 0.436 74 A N 0.859 123.725 122.820 0.076 0.000 1.858 74 A HA -0.210 4.110 4.320 -0.000 0.000 0.216 74 A C 1.910 179.562 177.584 0.114 0.000 1.190 74 A CA 1.265 53.345 52.037 0.072 0.000 0.617 74 A CB -1.031 18.008 19.000 0.065 0.000 0.827 74 A HN 0.594 nan 8.150 nan 0.000 0.443 75 W N 0.987 122.237 121.300 -0.084 0.000 2.302 75 W HA -0.275 4.385 4.660 -0.000 0.000 0.320 75 W C 1.785 178.255 176.519 -0.081 0.000 1.241 75 W CA 2.354 59.622 57.345 -0.128 0.000 1.264 75 W CB -0.492 28.822 29.460 -0.244 0.000 1.154 75 W HN 0.326 nan 8.180 nan 0.000 0.483 76 I N 0.658 121.209 120.570 -0.032 0.000 2.264 76 I HA -0.341 3.829 4.170 -0.000 0.000 0.248 76 I C 2.264 178.283 176.117 -0.164 0.000 1.111 76 I CA 1.769 62.927 61.300 -0.237 0.000 1.382 76 I CB -0.708 37.258 38.000 -0.056 0.000 1.060 76 I HN 0.039 nan 8.210 nan 0.000 0.418 77 K N 0.790 121.149 120.400 -0.068 0.000 2.366 77 K HA -0.068 4.252 4.320 -0.000 0.000 0.198 77 K C 1.398 177.967 176.600 -0.051 0.000 1.044 77 K CA 0.717 56.975 56.287 -0.047 0.000 0.973 77 K CB 0.044 32.535 32.500 -0.016 0.000 0.767 77 K HN 0.271 nan 8.250 nan 0.000 0.475 78 K N 0.943 121.304 120.400 -0.065 0.000 2.469 78 K HA 0.065 4.384 4.320 -0.000 0.000 0.201 78 K C -0.527 176.020 176.600 -0.088 0.000 1.028 78 K CA 0.027 56.290 56.287 -0.041 0.000 1.170 78 K CB 0.525 33.038 32.500 0.020 0.000 0.874 78 K HN -0.079 nan 8.250 nan 0.000 0.507 79 K N -0.959 119.351 120.400 -0.151 0.000 3.125 79 K HA -0.173 4.147 4.320 -0.000 0.000 0.268 79 K C 0.738 177.190 176.600 -0.247 0.000 1.078 79 K CA 0.747 56.941 56.287 -0.154 0.000 0.775 79 K CB -2.520 29.955 32.500 -0.041 0.000 1.253 79 K HN 0.525 nan 8.250 nan 0.000 0.486 80 G N 0.484 108.876 108.800 -0.679 0.000 2.403 80 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.216 80 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.216 80 G C 1.436 175.870 174.900 -0.778 0.000 1.154 80 G CA 0.392 44.801 45.100 -1.151 0.000 0.784 80 G HN 0.315 nan 8.290 nan 0.000 0.538 81 L N 0.490 121.241 121.223 -0.786 0.000 2.291 81 L HA -0.015 4.325 4.340 -0.000 0.000 0.214 81 L C 2.043 178.895 176.870 -0.030 0.000 1.120 81 L CA 0.897 55.557 54.840 -0.301 0.000 0.799 81 L CB -0.194 41.735 42.059 -0.216 0.000 0.925 81 L HN 0.173 nan 8.230 nan 0.000 0.446 82 D N -1.051 119.332 120.400 -0.029 0.000 2.178 82 D HA -0.221 4.419 4.640 -0.000 0.000 0.202 82 D C 1.711 178.089 176.300 0.130 0.000 0.974 82 D CA 0.974 55.001 54.000 0.045 0.000 0.841 82 D CB -0.021 40.797 40.800 0.031 0.000 0.953 82 D HN 0.439 nan 8.370 nan 0.000 0.478 83 W N 1.441 122.778 121.300 0.061 0.000 2.443 83 W HA -0.133 4.527 4.660 -0.000 0.000 0.296 83 W C 2.067 178.697 176.519 0.185 0.000 1.202 83 W CA 0.761 58.194 57.345 0.147 0.000 1.312 83 W CB -0.225 29.391 29.460 0.259 0.000 1.120 83 W HN -0.288 nan 8.180 nan 0.000 0.536 84 V N 1.349 121.576 119.914 0.522 0.000 2.332 84 V HA -0.342 3.778 4.120 -0.000 0.000 0.248 84 V C 2.328 178.475 176.094 0.089 0.000 1.055 84 V CA 2.329 64.871 62.300 0.404 0.000 1.038 84 V CB -0.993 31.161 31.823 0.552 0.000 0.651 84 V HN 0.135 nan 8.190 nan 0.000 0.450 85 K N -0.536 119.908 120.400 0.073 0.000 2.147 85 K HA -0.214 4.106 4.320 -0.000 0.000 0.205 85 K C 2.265 178.832 176.600 -0.054 0.000 1.049 85 K CA 1.582 57.883 56.287 0.022 0.000 0.936 85 K CB -0.058 32.461 32.500 0.031 0.000 0.722 85 K HN 0.558 nan 8.250 nan 0.000 0.446 86 E N 0.456 120.578 120.200 -0.131 0.000 2.112 86 E HA -0.139 4.211 4.350 -0.000 0.000 0.190 86 E C 1.613 178.043 176.600 -0.283 0.000 0.979 86 E CA 0.685 56.970 56.400 -0.191 0.000 0.814 86 E CB 0.290 29.858 29.700 -0.220 0.000 0.762 86 E HN 0.151 nan 8.360 nan 0.000 0.460 87 E N 0.163 120.069 120.200 -0.491 0.000 2.482 87 E HA -0.004 4.346 4.350 -0.000 0.000 0.196 87 E C -0.053 176.420 176.600 -0.212 0.000 1.047 87 E CA 0.449 56.546 56.400 -0.505 0.000 0.869 87 E CB 0.066 29.122 29.700 -1.074 0.000 0.836 87 E HN 0.296 nan 8.360 nan 0.000 0.520 88 A N 3.161 125.907 122.820 -0.123 0.000 1.837 88 A HA -0.173 4.147 4.320 -0.000 0.000 0.245 88 A C -1.952 175.634 177.584 0.003 0.000 1.223 88 A CA 0.428 52.449 52.037 -0.026 0.000 0.759 88 A CB -1.223 17.769 19.000 -0.014 0.000 1.147 88 A HN 0.189 nan 8.150 nan 0.000 0.305 89 P HA 0.372 nan 4.420 nan 0.000 0.293 89 P C 0.065 177.400 177.300 0.059 0.000 1.304 89 P CA -0.312 62.809 63.100 0.034 0.000 0.767 89 P CB 0.889 32.633 31.700 0.074 0.000 1.247 90 D N -1.031 119.398 120.400 0.049 0.000 2.380 90 D HA 0.224 4.864 4.640 -0.000 0.000 0.212 90 D C 0.546 176.907 176.300 0.102 0.000 1.021 90 D CA 0.901 54.942 54.000 0.068 0.000 0.884 90 D CB 0.704 41.526 40.800 0.037 0.000 1.001 90 D HN 0.304 nan 8.370 nan 0.000 0.506 91 I N 1.280 121.911 120.570 0.101 0.000 2.569 91 I HA 0.253 4.423 4.170 -0.000 0.000 0.290 91 I C -1.363 174.850 176.117 0.160 0.000 1.088 91 I CA -0.967 60.416 61.300 0.138 0.000 1.047 91 I CB 2.984 41.058 38.000 0.123 0.000 1.237 91 I HN -0.245 nan 8.210 nan 0.000 0.421 92 L N 6.828 128.149 121.223 0.164 0.000 2.343 92 L HA 0.583 4.923 4.340 -0.000 0.000 0.278 92 L C -1.074 175.867 176.870 0.119 0.000 0.996 92 L CA -0.040 54.909 54.840 0.181 0.000 0.831 92 L CB 1.174 43.363 42.059 0.216 0.000 1.232 92 L HN 0.669 nan 8.230 nan 0.000 0.413 93 C N 6.156 125.533 119.300 0.128 0.000 2.281 93 C HA 0.651 5.111 4.460 -0.000 0.000 0.323 93 C C -0.049 174.961 174.990 0.034 0.000 1.270 93 C CA -1.066 57.989 59.018 0.063 0.000 1.559 93 C CB 0.059 27.848 27.740 0.083 0.000 2.239 93 C HN 0.678 nan 8.230 nan 0.000 0.488 94 L N 3.169 124.368 121.223 -0.039 0.000 2.334 94 L HA 0.665 5.005 4.340 -0.000 0.000 0.273 94 L C -0.439 176.343 176.870 -0.146 0.000 1.013 94 L CA -0.471 54.296 54.840 -0.122 0.000 0.816 94 L CB 1.458 43.404 42.059 -0.188 0.000 1.278 94 L HN 0.573 nan 8.230 nan 0.000 0.431 95 Q N 0.005 119.654 119.800 -0.251 0.000 2.433 95 Q HA 0.366 4.706 4.340 -0.000 0.000 0.279 95 Q C -0.845 174.838 176.000 -0.528 0.000 1.105 95 Q CA -0.812 54.782 55.803 -0.347 0.000 0.815 95 Q CB 1.899 30.439 28.738 -0.329 0.000 1.403 95 Q HN 0.473 nan 8.270 nan 0.000 0.435 96 E N -0.030 119.723 120.200 -0.744 0.000 2.360 96 E HA -0.282 4.068 4.350 -0.000 0.000 0.238 96 E C 0.329 176.702 176.600 -0.379 0.000 1.186 96 E CA 0.611 56.598 56.400 -0.689 0.000 0.719 96 E CB -1.008 28.251 29.700 -0.736 0.000 1.236 96 E HN 0.888 nan 8.360 nan 0.000 0.386 97 T N -1.731 112.667 114.554 -0.261 0.000 2.674 97 T HA -0.205 4.144 4.350 -0.000 0.000 0.265 97 T C 0.892 175.529 174.700 -0.104 0.000 1.039 97 T CA 1.337 63.356 62.100 -0.136 0.000 1.150 97 T CB -0.200 68.678 68.868 0.018 0.000 0.864 97 T HN 0.402 nan 8.240 nan 0.000 0.427 98 K N -0.572 119.771 120.400 -0.095 0.000 3.181 98 K HA -0.130 4.189 4.320 -0.000 0.000 0.269 98 K C -0.375 176.203 176.600 -0.036 0.000 1.097 98 K CA 0.240 56.492 56.287 -0.058 0.000 0.783 98 K CB -2.395 30.071 32.500 -0.056 0.000 1.267 98 K HN 0.493 nan 8.250 nan 0.000 0.484 99 C N 2.082 121.361 119.300 -0.034 0.000 2.667 99 C HA 0.138 4.598 4.460 -0.000 0.000 0.261 99 C C 1.615 176.577 174.990 -0.046 0.000 1.590 99 C CA 0.094 59.078 59.018 -0.057 0.000 1.668 99 C CB -0.633 27.036 27.740 -0.118 0.000 2.962 99 C HN 0.619 nan 8.230 nan 0.000 0.525 100 S N -0.850 114.840 115.700 -0.017 0.000 2.701 100 S HA -0.014 4.455 4.470 -0.000 0.000 0.220 100 S C 1.094 175.685 174.600 -0.015 0.000 0.954 100 S CA 0.523 58.720 58.200 -0.005 0.000 0.936 100 S CB -0.204 63.008 63.200 0.020 0.000 0.777 100 S HN 0.634 nan 8.310 nan 0.000 0.518 101 E N 2.159 122.341 120.200 -0.030 0.000 2.478 101 E HA 0.132 4.482 4.350 -0.000 0.000 0.194 101 E C 0.416 176.993 176.600 -0.039 0.000 1.045 101 E CA 0.193 56.575 56.400 -0.030 0.000 0.868 101 E CB -0.283 29.398 29.700 -0.032 0.000 0.885 101 E HN 0.547 nan 8.360 nan 0.000 0.505 102 N N -0.631 118.038 118.700 -0.052 0.000 2.984 102 N HA -0.222 4.518 4.740 -0.000 0.000 0.227 102 N C -0.352 175.107 175.510 -0.085 0.000 0.903 102 N CA 0.976 53.989 53.050 -0.061 0.000 0.995 102 N CB -0.989 37.474 38.487 -0.040 0.000 1.065 102 N HN 0.055 nan 8.380 nan 0.000 0.585 103 K N 1.901 122.245 120.400 -0.092 0.000 2.521 103 K HA 0.399 4.719 4.320 -0.000 0.000 0.248 103 K C -0.516 176.001 176.600 -0.138 0.000 0.978 103 K CA -0.447 55.779 56.287 -0.102 0.000 0.947 103 K CB 0.480 32.939 32.500 -0.069 0.000 1.165 103 K HN -0.004 nan 8.250 nan 0.000 0.445 104 L N 4.899 125.998 121.223 -0.206 0.000 2.399 104 L HA 0.499 4.839 4.340 -0.000 0.000 0.266 104 L C -1.770 174.997 176.870 -0.170 0.000 1.114 104 L CA -2.026 52.649 54.840 -0.275 0.000 0.804 104 L CB 0.562 42.306 42.059 -0.524 0.000 1.146 104 L HN 0.554 nan 8.230 nan 0.000 0.451 105 P HA 0.038 nan 4.420 nan 0.000 0.268 105 P C 0.306 177.574 177.300 -0.053 0.000 1.208 105 P CA 0.041 63.103 63.100 -0.063 0.000 0.777 105 P CB 0.708 32.392 31.700 -0.027 0.000 0.875 106 A N 2.582 125.382 122.820 -0.033 0.000 1.902 106 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 106 A C 1.777 179.360 177.584 -0.001 0.000 1.181 106 A CA 1.681 53.706 52.037 -0.021 0.000 0.623 106 A CB -1.137 17.854 19.000 -0.016 0.000 0.818 106 A HN 0.578 nan 8.150 nan 0.000 0.443 107 E N 0.377 120.579 120.200 0.005 0.000 2.273 107 E HA -0.164 4.186 4.350 -0.000 0.000 0.198 107 E C 1.663 178.295 176.600 0.053 0.000 1.002 107 E CA 0.901 57.314 56.400 0.021 0.000 0.828 107 E CB -0.512 29.194 29.700 0.010 0.000 0.747 107 E HN 0.697 nan 8.360 nan 0.000 0.491 108 L N 0.343 121.606 121.223 0.066 0.000 2.201 108 L HA -0.168 4.172 4.340 -0.000 0.000 0.212 108 L C 2.225 179.170 176.870 0.126 0.000 1.105 108 L CA 0.884 55.804 54.840 0.133 0.000 0.775 108 L CB -0.305 41.832 42.059 0.129 0.000 0.913 108 L HN 0.157 nan 8.230 nan 0.000 0.440 109 Q N -0.221 119.621 119.800 0.070 0.000 2.269 109 Q HA -0.158 4.182 4.340 -0.000 0.000 0.201 109 Q C 1.895 177.925 176.000 0.050 0.000 0.946 109 Q CA 0.701 56.538 55.803 0.056 0.000 0.877 109 Q CB 0.029 28.783 28.738 0.026 0.000 0.963 109 Q HN 0.510 nan 8.270 nan 0.000 0.472 110 E N 0.719 120.948 120.200 0.047 0.000 2.472 110 E HA -0.067 4.283 4.350 -0.000 0.000 0.200 110 E C -0.137 176.495 176.600 0.053 0.000 1.046 110 E CA -0.052 56.373 56.400 0.041 0.000 0.871 110 E CB 0.075 29.793 29.700 0.031 0.000 0.806 110 E HN 0.258 nan 8.360 nan 0.000 0.533 111 L N 2.778 124.046 121.223 0.076 0.000 2.369 111 L HA 0.089 4.429 4.340 -0.000 0.000 0.279 111 L C -1.159 175.756 176.870 0.075 0.000 1.108 111 L CA -1.193 53.701 54.840 0.089 0.000 0.852 111 L CB 0.692 42.829 42.059 0.130 0.000 1.169 111 L HN 0.033 nan 8.230 nan 0.000 0.452 112 P HA -0.067 nan 4.420 nan 0.000 0.214 112 P C 1.068 178.411 177.300 0.072 0.000 1.162 112 P CA 0.862 63.997 63.100 0.057 0.000 0.871 112 P CB 0.265 31.995 31.700 0.049 0.000 0.783 113 G N -0.232 108.618 108.800 0.083 0.000 3.279 113 G HA2 0.288 4.248 3.960 -0.000 0.000 0.230 113 G HA3 0.288 4.248 3.960 -0.000 0.000 0.230 113 G C 0.529 175.507 174.900 0.129 0.000 1.230 113 G CA -0.053 45.108 45.100 0.101 0.000 0.891 113 G HN 0.227 nan 8.290 nan 0.000 0.518 114 L N 0.869 122.171 121.223 0.132 0.000 2.685 114 L HA 0.100 4.440 4.340 -0.000 0.000 0.297 114 L C 1.711 178.658 176.870 0.127 0.000 1.367 114 L CA -0.119 54.815 54.840 0.156 0.000 0.703 114 L CB 0.651 42.808 42.059 0.163 0.000 1.039 114 L HN 0.245 nan 8.230 nan 0.000 0.529 115 S N -1.998 113.755 115.700 0.089 0.000 2.368 115 S HA -0.125 4.345 4.470 -0.000 0.000 0.224 115 S C 0.787 175.293 174.600 -0.156 0.000 1.029 115 S CA 0.787 58.949 58.200 -0.062 0.000 0.988 115 S CB -0.436 62.646 63.200 -0.196 0.000 0.838 115 S HN 0.534 nan 8.310 nan 0.000 0.462 116 H N 2.815 121.890 119.070 0.008 0.000 3.224 116 H HA 0.453 5.009 4.556 -0.000 0.000 0.265 116 H C -0.078 175.133 175.328 -0.195 0.000 1.461 116 H CA 0.015 56.009 56.048 -0.089 0.000 1.509 116 H CB -0.284 29.522 29.762 0.073 0.000 1.686 116 H HN 0.552 nan 8.280 nan 0.000 0.514 117 Q N 2.135 121.765 119.800 -0.283 0.000 2.235 117 Q HA 0.492 4.832 4.340 -0.000 0.000 0.256 117 Q C -0.943 174.671 176.000 -0.644 0.000 0.951 117 Q CA -0.856 54.775 55.803 -0.287 0.000 0.890 117 Q CB 2.032 30.831 28.738 0.101 0.000 1.279 117 Q HN 0.566 nan 8.270 nan 0.000 0.444 118 Y N 0.161 120.207 120.300 -0.424 0.000 2.401 118 Y HA 0.414 4.964 4.550 -0.000 0.000 0.330 118 Y C -1.431 174.176 175.900 -0.487 0.000 1.071 118 Y CA -0.818 57.137 58.100 -0.241 0.000 1.049 118 Y CB 1.273 39.626 38.460 -0.178 0.000 1.239 118 Y HN 0.566 nan 8.280 nan 0.000 0.437 119 W N 0.981 122.495 121.300 0.357 0.000 2.844 119 W HA 0.756 5.416 4.660 -0.000 0.000 0.340 119 W C -0.495 176.232 176.519 0.348 0.000 1.093 119 W CA -1.048 56.462 57.345 0.276 0.000 1.212 119 W CB 2.131 31.678 29.460 0.145 0.000 1.422 119 W HN 0.321 nan 8.180 nan 0.000 0.515 120 S N 1.427 117.411 115.700 0.473 0.000 2.605 120 S HA 0.851 5.321 4.470 -0.000 0.000 0.308 120 S C -0.829 173.890 174.600 0.199 0.000 1.113 120 S CA -0.383 58.010 58.200 0.321 0.000 1.049 120 S CB 0.350 63.804 63.200 0.424 0.000 1.001 120 S HN 0.629 nan 8.310 nan 0.000 0.480 121 A N 5.542 128.433 122.820 0.118 0.000 2.356 121 A HA 0.935 5.255 4.320 -0.000 0.000 0.323 121 A C -2.744 174.878 177.584 0.063 0.000 1.119 121 A CA -1.917 50.169 52.037 0.081 0.000 0.790 121 A CB 0.703 19.739 19.000 0.059 0.000 1.273 121 A HN 0.634 nan 8.150 nan 0.000 0.452 122 P HA 0.059 nan 4.420 nan 0.000 0.269 122 P C 0.724 178.058 177.300 0.058 0.000 1.209 122 P CA 0.278 63.430 63.100 0.087 0.000 0.776 122 P CB 1.000 32.791 31.700 0.152 0.000 0.876 123 S N 0.872 116.599 115.700 0.045 0.000 2.387 123 S HA -0.059 4.411 4.470 -0.000 0.000 0.226 123 S C 0.779 175.389 174.600 0.016 0.000 1.026 123 S CA 0.906 59.119 58.200 0.021 0.000 0.972 123 S CB -0.261 62.946 63.200 0.012 0.000 0.814 123 S HN 0.479 nan 8.310 nan 0.000 0.477 124 D N 1.226 121.638 120.400 0.021 0.000 2.673 124 D HA 0.335 4.975 4.640 -0.000 0.000 0.278 124 D C -0.276 176.026 176.300 0.004 0.000 1.393 124 D CA 0.126 54.129 54.000 0.005 0.000 0.805 124 D CB 1.052 41.846 40.800 -0.010 0.000 1.110 124 D HN 0.480 nan 8.370 nan 0.000 0.476 125 K N 1.202 121.624 120.400 0.037 0.000 2.545 125 K HA 0.329 4.649 4.320 -0.000 0.000 0.252 125 K C -0.236 176.411 176.600 0.079 0.000 0.948 125 K CA -0.703 55.611 56.287 0.045 0.000 0.827 125 K CB 1.897 34.453 32.500 0.094 0.000 1.128 125 K HN -0.166 nan 8.250 nan 0.000 0.429 126 E N 0.789 121.016 120.200 0.045 0.000 2.229 126 E HA 0.441 4.791 4.350 -0.000 0.000 0.283 126 E C 0.953 177.593 176.600 0.067 0.000 1.030 126 E CA 0.955 57.382 56.400 0.044 0.000 0.836 126 E CB 1.220 30.930 29.700 0.016 0.000 1.068 126 E HN 1.202 nan 8.360 nan 0.000 0.401 127 G N 3.820 112.659 108.800 0.065 0.000 2.179 127 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.257 127 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.257 127 G C -0.315 174.660 174.900 0.124 0.000 1.010 127 G CA 0.896 46.033 45.100 0.063 0.000 0.736 127 G HN 0.508 nan 8.290 nan 0.000 0.513 128 Y N 0.251 120.544 120.300 -0.011 0.000 2.446 128 Y HA 0.603 5.153 4.550 -0.000 0.000 0.345 128 Y C 0.793 176.696 175.900 0.005 0.000 0.984 128 Y CA 0.326 58.423 58.100 -0.003 0.000 1.058 128 Y CB 1.797 40.258 38.460 0.001 0.000 1.220 128 Y HN 1.074 nan 8.280 nan 0.000 0.455 129 S N 3.020 118.331 115.700 -0.649 0.000 3.469 129 S HA 0.011 4.481 4.470 -0.000 0.000 0.628 129 S C 0.030 174.466 174.600 -0.273 0.000 2.687 129 S CA 2.128 60.010 58.200 -0.531 0.000 3.829 129 S CB -1.814 61.056 63.200 -0.550 0.000 0.258 129 S HN 2.761 nan 8.310 nan 0.000 1.222 130 G N -0.972 107.743 108.800 -0.143 0.000 2.788 130 G HA2 0.438 4.398 3.960 -0.000 0.000 0.686 130 G HA3 0.438 4.398 3.960 -0.000 0.000 0.686 130 G C -0.452 174.413 174.900 -0.058 0.000 1.147 130 G CA -0.047 45.026 45.100 -0.045 0.000 0.755 130 G HN 2.123 nan 8.290 nan 0.000 0.634 131 V N -0.076 119.872 119.914 0.056 0.000 3.078 131 V HA 1.085 5.205 4.120 -0.000 0.000 0.311 131 V C 0.477 176.645 176.094 0.123 0.000 1.138 131 V CA -0.055 62.272 62.300 0.045 0.000 1.007 131 V CB 1.847 33.703 31.823 0.055 0.000 1.045 131 V HN 2.585 nan 8.190 nan 0.000 0.432 132 G N 0.918 109.727 108.800 0.015 0.000 2.696 132 G HA2 0.723 4.683 3.960 -0.000 0.000 0.295 132 G HA3 0.723 4.683 3.960 -0.000 0.000 0.295 132 G C -2.021 172.710 174.900 -0.283 0.000 1.398 132 G CA -0.759 44.216 45.100 -0.209 0.000 0.920 132 G HN 1.423 nan 8.290 nan 0.000 0.492 133 L N 1.331 122.311 121.223 -0.405 0.000 2.482 133 L HA 0.680 5.020 4.340 -0.000 0.000 0.269 133 L C -1.679 175.100 176.870 -0.153 0.000 0.967 133 L CA -0.793 53.943 54.840 -0.174 0.000 0.851 133 L CB 1.498 43.523 42.059 -0.057 0.000 1.242 133 L HN 0.356 nan 8.230 nan 0.000 0.404 134 L N 4.237 125.419 121.223 -0.069 0.000 2.305 134 L HA 0.649 4.989 4.340 -0.000 0.000 0.284 134 L C 0.009 176.972 176.870 0.155 0.000 1.013 134 L CA -0.049 54.807 54.840 0.025 0.000 0.819 134 L CB 1.701 43.785 42.059 0.042 0.000 1.227 134 L HN 0.523 nan 8.230 nan 0.000 0.417 135 S N 2.354 118.196 115.700 0.236 0.000 2.500 135 S HA 0.468 4.938 4.470 -0.000 0.000 0.301 135 S C 0.937 175.709 174.600 0.287 0.000 1.092 135 S CA -0.678 57.686 58.200 0.274 0.000 1.030 135 S CB 1.331 64.754 63.200 0.371 0.000 1.031 135 S HN 0.768 nan 8.310 nan 0.000 0.483 136 R N 3.225 123.866 120.500 0.235 0.000 2.066 136 R HA 0.017 4.357 4.340 -0.000 0.000 0.232 136 R C 0.613 177.050 176.300 0.228 0.000 1.131 136 R CA 1.109 57.347 56.100 0.229 0.000 0.955 136 R CB -0.230 30.166 30.300 0.160 0.000 0.851 136 R HN 0.736 nan 8.270 nan 0.000 0.432 137 Q N -0.220 119.671 119.800 0.152 0.000 2.414 137 Q HA 0.108 4.448 4.340 -0.000 0.000 0.206 137 Q C -0.716 175.117 176.000 -0.278 0.000 1.058 137 Q CA -0.475 55.356 55.803 0.047 0.000 1.025 137 Q CB 1.303 30.150 28.738 0.182 0.000 1.196 137 Q HN 0.282 nan 8.270 nan 0.000 0.586 138 C N 2.643 121.740 119.300 -0.338 0.000 2.225 138 C HA 0.430 4.890 4.460 -0.000 0.000 0.328 138 C C -2.285 172.492 174.990 -0.356 0.000 1.187 138 C CA -1.883 56.835 59.018 -0.499 0.000 1.665 138 C CB -0.778 26.795 27.740 -0.279 0.000 2.253 138 C HN 0.472 nan 8.230 nan 0.000 0.497 139 P HA 0.127 nan 4.420 nan 0.000 0.271 139 P C 0.873 177.865 177.300 -0.513 0.000 1.216 139 P CA 0.020 62.573 63.100 -0.912 0.000 0.771 139 P CB 0.532 31.701 31.700 -0.886 0.000 0.864 140 L N 0.942 121.875 121.223 -0.483 0.000 2.131 140 L HA -0.058 4.282 4.340 -0.000 0.000 0.210 140 L C 1.306 178.043 176.870 -0.223 0.000 1.092 140 L CA 1.487 56.171 54.840 -0.260 0.000 0.759 140 L CB -0.379 41.563 42.059 -0.194 0.000 0.903 140 L HN 0.474 nan 8.230 nan 0.000 0.435 141 K N -0.605 119.614 120.400 -0.302 0.000 2.556 141 K HA 0.548 4.868 4.320 -0.000 0.000 0.274 141 K C -1.933 174.459 176.600 -0.347 0.000 0.966 141 K CA -0.482 55.662 56.287 -0.238 0.000 0.865 141 K CB 3.093 35.494 32.500 -0.166 0.000 1.444 141 K HN -0.321 nan 8.250 nan 0.000 0.433 142 V N 2.110 121.837 119.914 -0.312 0.000 2.697 142 V HA 0.346 4.466 4.120 -0.000 0.000 0.300 142 V C -0.976 174.939 176.094 -0.297 0.000 1.115 142 V CA -0.699 61.319 62.300 -0.470 0.000 0.912 142 V CB 1.674 32.940 31.823 -0.929 0.000 1.024 142 V HN 0.930 nan 8.190 nan 0.000 0.431 143 S N 3.868 119.396 115.700 -0.287 0.000 2.627 143 S HA 0.910 5.380 4.470 -0.000 0.000 0.283 143 S C -1.456 173.026 174.600 -0.196 0.000 1.127 143 S CA -0.811 57.329 58.200 -0.101 0.000 0.863 143 S CB 2.146 65.357 63.200 0.019 0.000 1.121 143 S HN 0.409 nan 8.310 nan 0.000 0.479 144 Y N 0.205 120.516 120.300 0.019 0.000 2.567 144 Y HA 0.776 5.326 4.550 -0.000 0.000 0.333 144 Y C 1.168 177.068 175.900 -0.001 0.000 1.106 144 Y CA 0.225 58.340 58.100 0.026 0.000 1.157 144 Y CB 0.974 39.461 38.460 0.044 0.000 1.277 144 Y HN 1.449 nan 8.280 nan 0.000 0.490 145 G N 0.700 109.591 108.800 0.152 0.000 2.855 145 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.352 145 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.352 145 G C -0.129 174.614 174.900 -0.262 0.000 1.415 145 G CA -0.181 44.922 45.100 0.005 0.000 0.871 145 G HN 1.206 nan 8.290 nan 0.000 0.543 146 I N -2.384 117.919 120.570 -0.446 0.000 3.816 146 I HA 0.562 4.732 4.170 -0.000 0.000 0.334 146 I C 1.415 177.070 176.117 -0.769 0.000 1.551 146 I CA 0.341 60.942 61.300 -1.166 0.000 1.153 146 I CB 0.039 37.537 38.000 -0.837 0.000 1.197 146 I HN 2.323 nan 8.210 nan 0.000 0.439 147 G N 1.619 110.209 108.800 -0.351 0.000 2.221 147 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.265 147 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.265 147 G C -0.519 174.347 174.900 -0.057 0.000 1.041 147 G CA 0.525 45.555 45.100 -0.116 0.000 0.807 147 G HN 0.627 nan 8.290 nan 0.000 0.502 148 D N -0.981 119.389 120.400 -0.051 0.000 2.328 148 D HA 0.463 5.103 4.640 -0.000 0.000 0.243 148 D C 1.105 177.391 176.300 -0.023 0.000 1.324 148 D CA -0.566 53.424 54.000 -0.017 0.000 0.966 148 D CB 0.682 41.512 40.800 0.051 0.000 1.324 148 D HN 0.117 nan 8.370 nan 0.000 0.549 149 E N 1.037 121.218 120.200 -0.031 0.000 2.169 149 E HA -0.300 4.050 4.350 -0.000 0.000 0.202 149 E C 1.464 178.040 176.600 -0.040 0.000 1.016 149 E CA 1.432 57.818 56.400 -0.022 0.000 0.817 149 E CB -0.048 29.638 29.700 -0.024 0.000 0.736 149 E HN 0.711 nan 8.360 nan 0.000 0.462 150 E N -0.384 119.735 120.200 -0.134 0.000 2.516 150 E HA -0.153 4.197 4.350 -0.000 0.000 0.199 150 E C 0.940 177.452 176.600 -0.147 0.000 1.069 150 E CA 0.869 57.158 56.400 -0.185 0.000 0.876 150 E CB 0.078 29.620 29.700 -0.264 0.000 0.843 150 E HN 0.360 nan 8.360 nan 0.000 0.530 151 H N -0.166 118.995 119.070 0.153 0.000 3.205 151 H HA 0.133 4.689 4.556 -0.000 0.000 0.252 151 H C 0.179 175.627 175.328 0.200 0.000 1.015 151 H CA 0.161 56.365 56.048 0.260 0.000 1.192 151 H CB 0.505 30.398 29.762 0.219 0.000 1.474 151 H HN 0.191 nan 8.280 nan 0.000 0.484 152 D N 1.573 122.091 120.400 0.197 0.000 2.676 152 D HA 0.043 4.683 4.640 -0.000 0.000 0.239 152 D C 1.276 177.635 176.300 0.098 0.000 1.213 152 D CA 0.178 54.255 54.000 0.128 0.000 0.835 152 D CB 0.621 41.460 40.800 0.065 0.000 1.009 152 D HN 0.236 nan 8.370 nan 0.000 0.479 153 Q N -0.309 119.559 119.800 0.114 0.000 2.402 153 Q HA 0.094 4.434 4.340 -0.000 0.000 0.231 153 Q C 0.805 176.860 176.000 0.091 0.000 0.888 153 Q CA 0.460 56.310 55.803 0.077 0.000 0.938 153 Q CB 0.623 29.392 28.738 0.052 0.000 1.086 153 Q HN 0.426 nan 8.270 nan 0.000 0.543 154 E N 0.309 120.580 120.200 0.119 0.000 2.451 154 E HA 0.257 4.607 4.350 -0.000 0.000 0.194 154 E C 0.031 176.686 176.600 0.093 0.000 1.027 154 E CA -0.045 56.431 56.400 0.127 0.000 0.914 154 E CB 0.428 30.220 29.700 0.153 0.000 1.054 154 E HN 0.292 nan 8.360 nan 0.000 0.461 155 G N 2.383 111.245 108.800 0.103 0.000 2.334 155 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.279 155 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.279 155 G C 0.542 175.512 174.900 0.117 0.000 0.918 155 G CA 0.508 45.679 45.100 0.118 0.000 1.314 155 G HN 0.329 nan 8.290 nan 0.000 0.463 156 R N -1.103 119.470 120.500 0.121 0.000 2.250 156 R HA 0.267 4.607 4.340 -0.000 0.000 0.194 156 R C 0.691 177.071 176.300 0.133 0.000 0.927 156 R CA 0.376 56.537 56.100 0.101 0.000 1.052 156 R CB 0.885 31.161 30.300 -0.040 0.000 1.055 156 R HN 0.350 nan 8.270 nan 0.000 0.537 157 V N 1.961 121.971 119.914 0.161 0.000 2.628 157 V HA 0.451 4.571 4.120 -0.000 0.000 0.306 157 V C -0.452 175.724 176.094 0.136 0.000 1.045 157 V CA -0.684 61.711 62.300 0.159 0.000 0.905 157 V CB 2.403 34.322 31.823 0.160 0.000 0.997 157 V HN 0.086 nan 8.190 nan 0.000 0.436 158 I N 4.074 124.694 120.570 0.082 0.000 2.500 158 I HA 0.408 4.578 4.170 -0.000 0.000 0.286 158 I C -0.965 175.117 176.117 -0.058 0.000 1.063 158 I CA -0.684 60.578 61.300 -0.063 0.000 1.062 158 I CB 2.207 40.141 38.000 -0.111 0.000 1.223 158 I HN 0.269 nan 8.210 nan 0.000 0.435 159 V N 5.383 125.238 119.914 -0.099 0.000 2.347 159 V HA 0.648 4.767 4.120 -0.000 0.000 0.280 159 V C 0.324 176.307 176.094 -0.185 0.000 1.021 159 V CA -0.458 61.815 62.300 -0.046 0.000 0.847 159 V CB 1.349 33.220 31.823 0.081 0.000 0.990 159 V HN 0.793 nan 8.190 nan 0.000 0.444 160 A N 4.040 126.759 122.820 -0.168 0.000 2.291 160 A HA 0.641 4.960 4.320 -0.000 0.000 0.311 160 A C -0.211 177.232 177.584 -0.236 0.000 1.224 160 A CA -0.552 51.312 52.037 -0.288 0.000 0.821 160 A CB 0.691 19.531 19.000 -0.266 0.000 1.172 160 A HN 0.831 nan 8.150 nan 0.000 0.494 161 E N 1.911 121.901 120.200 -0.350 0.000 2.343 161 E HA 0.599 4.949 4.350 -0.000 0.000 0.269 161 E C -1.267 174.994 176.600 -0.565 0.000 1.047 161 E CA -0.084 56.130 56.400 -0.310 0.000 0.874 161 E CB 0.604 30.170 29.700 -0.224 0.000 1.033 161 E HN 0.516 nan 8.360 nan 0.000 0.409 162 F N 0.896 120.621 119.950 -0.373 0.000 2.691 162 F HA 0.217 4.744 4.527 -0.000 0.000 0.334 162 F C 0.746 176.435 175.800 -0.185 0.000 1.107 162 F CA -0.595 57.210 58.000 -0.325 0.000 0.991 162 F CB 1.093 39.765 39.000 -0.546 0.000 1.400 162 F HN 0.462 nan 8.300 nan 0.000 0.503 163 D N -0.827 119.659 120.400 0.144 0.000 2.103 163 D HA -0.086 4.554 4.640 -0.000 0.000 0.199 163 D C 1.819 178.196 176.300 0.128 0.000 0.978 163 D CA 1.427 55.487 54.000 0.100 0.000 0.829 163 D CB -0.134 40.730 40.800 0.106 0.000 0.981 163 D HN 0.290 nan 8.370 nan 0.000 0.464 164 S N -1.535 114.300 115.700 0.226 0.000 2.470 164 S HA 0.190 4.660 4.470 -0.000 0.000 0.222 164 S C 0.041 174.853 174.600 0.353 0.000 1.024 164 S CA 0.011 58.366 58.200 0.259 0.000 0.931 164 S CB 0.019 63.376 63.200 0.262 0.000 0.791 164 S HN 0.309 nan 8.310 nan 0.000 0.513 165 F N -1.177 118.805 119.950 0.053 0.000 3.129 165 F HA 0.750 5.277 4.527 -0.000 0.000 0.326 165 F C -1.611 174.244 175.800 0.092 0.000 1.202 165 F CA -1.563 56.458 58.000 0.035 0.000 0.929 165 F CB 0.924 39.915 39.000 -0.016 0.000 1.473 165 F HN -0.346 nan 8.300 nan 0.000 0.512 166 V N 2.421 122.321 119.914 -0.023 0.000 2.447 166 V HA 0.485 4.605 4.120 -0.000 0.000 0.292 166 V C -1.285 174.820 176.094 0.017 0.000 1.021 166 V CA -0.456 61.785 62.300 -0.099 0.000 0.850 166 V CB 1.174 32.977 31.823 -0.032 0.000 1.005 166 V HN 0.758 nan 8.190 nan 0.000 0.426 167 L N 7.089 128.282 121.223 -0.049 0.000 2.264 167 L HA 0.702 5.042 4.340 -0.000 0.000 0.289 167 L C -0.440 176.502 176.870 0.120 0.000 1.044 167 L CA 0.119 55.045 54.840 0.144 0.000 0.807 167 L CB 1.521 43.701 42.059 0.201 0.000 1.192 167 L HN 0.440 nan 8.230 nan 0.000 0.425 168 V N 4.331 124.337 119.914 0.153 0.000 2.407 168 V HA 0.450 4.570 4.120 -0.000 0.000 0.291 168 V C 0.116 176.321 176.094 0.185 0.000 1.018 168 V CA -0.526 61.870 62.300 0.159 0.000 0.842 168 V CB 1.503 33.433 31.823 0.178 0.000 0.996 168 V HN 0.834 nan 8.190 nan 0.000 0.426 169 T N 3.894 118.542 114.554 0.156 0.000 2.859 169 T HA 0.850 5.199 4.350 -0.000 0.000 0.281 169 T C -0.307 174.492 174.700 0.165 0.000 1.005 169 T CA 0.211 62.394 62.100 0.139 0.000 1.025 169 T CB 1.315 70.236 68.868 0.088 0.000 0.977 169 T HN 1.127 nan 8.240 nan 0.000 0.458 170 A N 3.409 126.331 122.820 0.169 0.000 2.587 170 A HA 0.667 4.987 4.320 -0.000 0.000 0.293 170 A C -2.036 175.630 177.584 0.136 0.000 1.087 170 A CA -0.681 51.455 52.037 0.166 0.000 0.692 170 A CB 1.464 20.602 19.000 0.230 0.000 1.291 170 A HN 0.853 nan 8.150 nan 0.000 0.407 171 Y N 2.032 122.276 120.300 -0.093 0.000 2.805 171 Y HA 0.502 5.052 4.550 -0.000 0.000 0.339 171 Y C -0.588 175.114 175.900 -0.330 0.000 1.012 171 Y CA -1.197 56.787 58.100 -0.193 0.000 1.262 171 Y CB 0.535 38.866 38.460 -0.215 0.000 1.100 171 Y HN 0.473 nan 8.280 nan 0.000 0.559 172 V N 7.753 127.347 119.914 -0.532 0.000 2.599 172 V HA 0.099 4.219 4.120 -0.000 0.000 0.300 172 V C -1.859 173.618 176.094 -1.028 0.000 1.034 172 V CA -1.245 60.573 62.300 -0.803 0.000 1.115 172 V CB 0.258 31.881 31.823 -0.333 0.000 0.934 172 V HN 0.645 nan 8.190 nan 0.000 0.485 173 P HA -0.036 nan 4.420 nan 0.000 0.263 173 P C -0.226 176.774 177.300 -0.500 0.000 1.175 173 P CA 0.301 62.930 63.100 -0.785 0.000 0.761 173 P CB 0.267 31.561 31.700 -0.677 0.000 0.794 174 N N 2.341 120.825 118.700 -0.359 0.000 2.499 174 N HA 0.171 4.911 4.740 -0.000 0.000 0.281 174 N C 0.863 176.300 175.510 -0.123 0.000 1.098 174 N CA -0.161 52.754 53.050 -0.226 0.000 0.979 174 N CB 1.128 39.512 38.487 -0.172 0.000 1.121 174 N HN 0.267 nan 8.380 nan 0.000 0.466 175 A N 2.470 125.235 122.820 -0.092 0.000 2.167 175 A HA 0.258 4.578 4.320 -0.000 0.000 0.214 175 A C 1.001 178.574 177.584 -0.017 0.000 1.151 175 A CA 0.877 52.894 52.037 -0.032 0.000 0.735 175 A CB -0.929 18.061 19.000 -0.017 0.000 0.802 175 A HN 1.011 nan 8.150 nan 0.000 0.467 176 G N -0.582 108.196 108.800 -0.036 0.000 2.785 176 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.685 176 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.685 176 G C -0.503 174.390 174.900 -0.011 0.000 1.480 176 G CA -0.624 44.463 45.100 -0.022 0.000 0.915 176 G HN 0.505 nan 8.290 nan 0.000 0.576 177 R N 0.779 121.276 120.500 -0.005 0.000 2.538 177 R HA 0.409 4.749 4.340 -0.000 0.000 0.282 177 R C 1.685 177.993 176.300 0.015 0.000 1.009 177 R CA 1.036 57.141 56.100 0.008 0.000 1.063 177 R CB 0.034 30.341 30.300 0.013 0.000 0.945 177 R HN 2.437 nan 8.270 nan 0.000 0.414 178 G N 1.850 110.665 108.800 0.024 0.000 2.162 178 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.260 178 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.260 178 G C 0.487 175.402 174.900 0.025 0.000 0.976 178 G CA 0.161 45.276 45.100 0.026 0.000 0.655 178 G HN 0.663 nan 8.290 nan 0.000 0.533 179 L N -2.012 119.225 121.223 0.024 0.000 3.839 179 L HA -0.331 4.009 4.340 -0.000 0.000 0.416 179 L C 2.247 179.132 176.870 0.026 0.000 1.195 179 L CA 0.893 55.748 54.840 0.025 0.000 0.946 179 L CB -2.483 39.595 42.059 0.032 0.000 1.891 179 L HN 1.001 nan 8.230 nan 0.000 0.963 180 V N -2.517 117.409 119.914 0.020 0.000 2.794 180 V HA -0.215 3.905 4.120 -0.000 0.000 0.260 180 V C 1.961 178.073 176.094 0.030 0.000 1.103 180 V CA 2.175 64.486 62.300 0.019 0.000 1.125 180 V CB -0.562 31.265 31.823 0.006 0.000 0.702 180 V HN 0.671 nan 8.190 nan 0.000 0.494 181 R N -0.784 119.741 120.500 0.041 0.000 2.629 181 R HA 0.354 4.693 4.340 -0.000 0.000 0.386 181 R C 1.482 177.848 176.300 0.110 0.000 1.071 181 R CA -0.313 55.838 56.100 0.085 0.000 1.104 181 R CB 0.286 30.629 30.300 0.072 0.000 1.370 181 R HN 0.393 nan 8.270 nan 0.000 0.574 182 L N 1.283 122.547 121.223 0.068 0.000 2.027 182 L HA -0.109 4.231 4.340 -0.000 0.000 0.206 182 L C 1.871 178.779 176.870 0.063 0.000 1.074 182 L CA 2.023 56.894 54.840 0.051 0.000 0.745 182 L CB -0.725 41.356 42.059 0.037 0.000 0.898 182 L HN 0.392 nan 8.230 nan 0.000 0.433 183 E N -1.316 118.931 120.200 0.078 0.000 2.147 183 E HA -0.333 4.017 4.350 -0.000 0.000 0.199 183 E C 2.188 178.857 176.600 0.115 0.000 1.005 183 E CA 1.921 58.371 56.400 0.083 0.000 0.810 183 E CB -0.291 29.460 29.700 0.085 0.000 0.736 183 E HN 0.555 nan 8.360 nan 0.000 0.460 184 Y N 0.916 121.245 120.300 0.047 0.000 2.184 184 Y HA -0.106 4.444 4.550 -0.000 0.000 0.290 184 Y C 2.327 178.287 175.900 0.099 0.000 1.129 184 Y CA 1.872 60.018 58.100 0.078 0.000 1.144 184 Y CB -0.336 38.162 38.460 0.063 0.000 0.995 184 Y HN -0.072 nan 8.280 nan 0.000 0.513 185 R N 1.007 121.420 120.500 -0.143 0.000 2.127 185 R HA -0.182 4.158 4.340 -0.000 0.000 0.238 185 R C 1.953 178.194 176.300 -0.099 0.000 1.134 185 R CA 2.135 58.117 56.100 -0.196 0.000 0.975 185 R CB -0.636 29.616 30.300 -0.079 0.000 0.865 185 R HN 0.557 nan 8.270 nan 0.000 0.447 186 Q N -0.715 119.053 119.800 -0.054 0.000 2.364 186 Q HA -0.056 4.284 4.340 -0.000 0.000 0.207 186 Q C 1.989 177.967 176.000 -0.037 0.000 0.970 186 Q CA 1.078 56.870 55.803 -0.017 0.000 0.888 186 Q CB 0.031 28.772 28.738 0.004 0.000 0.951 186 Q HN 0.350 nan 8.270 nan 0.000 0.469 187 R N -0.255 120.192 120.500 -0.087 0.000 2.112 187 R HA -0.057 4.283 4.340 -0.000 0.000 0.216 187 R C 1.990 178.201 176.300 -0.148 0.000 1.080 187 R CA 0.611 56.673 56.100 -0.064 0.000 0.996 187 R CB -0.113 30.193 30.300 0.009 0.000 0.902 187 R HN 0.409 nan 8.270 nan 0.000 0.449 188 W N 2.725 123.710 121.300 -0.526 0.000 2.352 188 W HA -0.232 4.428 4.660 -0.000 0.000 0.322 188 W C 0.792 177.138 176.519 -0.288 0.000 1.208 188 W CA 1.607 58.571 57.345 -0.634 0.000 1.286 188 W CB -0.618 28.416 29.460 -0.709 0.000 1.167 188 W HN 0.034 nan 8.180 nan 0.000 0.469 189 D N 0.379 120.801 120.400 0.036 0.000 2.191 189 D HA -0.302 4.338 4.640 -0.000 0.000 0.190 189 D C 1.932 178.178 176.300 -0.089 0.000 1.007 189 D CA 2.431 56.463 54.000 0.053 0.000 0.865 189 D CB -0.771 40.100 40.800 0.117 0.000 0.929 189 D HN 0.464 nan 8.370 nan 0.000 0.447 190 E N 0.187 120.329 120.200 -0.096 0.000 2.017 190 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 190 E C 2.082 178.611 176.600 -0.119 0.000 0.997 190 E CA 1.161 57.508 56.400 -0.088 0.000 0.804 190 E CB -0.097 29.572 29.700 -0.052 0.000 0.757 190 E HN 0.188 nan 8.360 nan 0.000 0.448 191 A N 0.493 123.219 122.820 -0.157 0.000 1.940 191 A HA -0.204 4.115 4.320 -0.000 0.000 0.219 191 A C 2.013 179.495 177.584 -0.170 0.000 1.176 191 A CA 1.385 53.338 52.037 -0.141 0.000 0.631 191 A CB -0.828 18.097 19.000 -0.125 0.000 0.814 191 A HN 0.497 nan 8.150 nan 0.000 0.446 192 F N 1.527 121.122 119.950 -0.591 0.000 2.113 192 F HA -0.147 4.380 4.527 -0.000 0.000 0.297 192 F C 2.525 178.187 175.800 -0.230 0.000 1.103 192 F CA 1.514 59.164 58.000 -0.583 0.000 1.248 192 F CB -0.520 37.912 39.000 -0.947 0.000 0.999 192 F HN 0.412 nan 8.300 nan 0.000 0.475 193 R N 0.394 120.739 120.500 -0.258 0.000 2.075 193 R HA -0.120 4.220 4.340 -0.000 0.000 0.232 193 R C 2.050 178.224 176.300 -0.210 0.000 1.126 193 R CA 1.569 57.488 56.100 -0.303 0.000 0.963 193 R CB -0.846 29.322 30.300 -0.219 0.000 0.858 193 R HN 0.178 nan 8.270 nan 0.000 0.435 194 K N 0.116 120.443 120.400 -0.122 0.000 2.063 194 K HA -0.179 4.141 4.320 -0.000 0.000 0.208 194 K C 1.921 178.492 176.600 -0.048 0.000 1.048 194 K CA 1.807 58.050 56.287 -0.073 0.000 0.928 194 K CB -0.322 32.160 32.500 -0.031 0.000 0.713 194 K HN 0.143 nan 8.250 nan 0.000 0.442 195 F N 1.797 121.648 119.950 -0.165 0.000 2.084 195 F HA -0.119 4.408 4.527 -0.000 0.000 0.296 195 F C 1.819 177.518 175.800 -0.169 0.000 1.111 195 F CA 1.204 59.123 58.000 -0.134 0.000 1.224 195 F CB -0.344 38.600 39.000 -0.094 0.000 0.991 195 F HN -0.133 nan 8.300 nan 0.000 0.471 196 L N 0.397 121.397 121.223 -0.371 0.000 2.079 196 L HA -0.262 4.078 4.340 -0.000 0.000 0.210 196 L C 2.582 179.224 176.870 -0.380 0.000 1.081 196 L CA 1.846 56.406 54.840 -0.467 0.000 0.752 196 L CB -0.806 40.964 42.059 -0.481 0.000 0.896 196 L HN 0.161 nan 8.230 nan 0.000 0.433 197 K N 0.307 120.530 120.400 -0.296 0.000 2.063 197 K HA -0.167 4.153 4.320 -0.000 0.000 0.208 197 K C 2.031 178.497 176.600 -0.224 0.000 1.048 197 K CA 1.511 57.665 56.287 -0.221 0.000 0.928 197 K CB -0.350 32.046 32.500 -0.172 0.000 0.713 197 K HN 0.343 nan 8.250 nan 0.000 0.442 198 G N 0.724 109.364 108.800 -0.267 0.000 2.471 198 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.219 198 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.219 198 G C 1.381 176.101 174.900 -0.299 0.000 1.125 198 G CA 0.514 45.463 45.100 -0.251 0.000 0.775 198 G HN 0.193 nan 8.290 nan 0.000 0.548 199 L N 0.179 121.154 121.223 -0.414 0.000 2.102 199 L HA 0.126 4.466 4.340 -0.000 0.000 0.202 199 L C 3.366 180.112 176.870 -0.206 0.000 1.076 199 L CA 0.785 55.419 54.840 -0.344 0.000 0.761 199 L CB -0.528 41.276 42.059 -0.425 0.000 0.921 199 L HN 0.246 nan 8.230 nan 0.000 0.444 200 A N 0.858 123.561 122.820 -0.195 0.000 1.892 200 A HA -0.272 4.048 4.320 -0.000 0.000 0.218 200 A C 2.494 180.017 177.584 -0.103 0.000 1.188 200 A CA 2.407 54.368 52.037 -0.127 0.000 0.631 200 A CB -0.966 17.957 19.000 -0.128 0.000 0.822 200 A HN 0.538 nan 8.150 nan 0.000 0.447 201 S N -0.444 115.186 115.700 -0.117 0.000 2.440 201 S HA -0.226 4.244 4.470 -0.000 0.000 0.240 201 S C 1.873 176.427 174.600 -0.076 0.000 1.014 201 S CA 1.488 59.633 58.200 -0.092 0.000 0.980 201 S CB -0.374 62.769 63.200 -0.096 0.000 0.775 201 S HN 0.715 nan 8.310 nan 0.000 0.499 202 R N 1.520 121.970 120.500 -0.083 0.000 2.206 202 R HA 0.316 4.656 4.340 -0.000 0.000 0.198 202 R C 0.353 176.624 176.300 -0.049 0.000 0.986 202 R CA 0.462 56.523 56.100 -0.065 0.000 1.029 202 R CB 0.262 30.517 30.300 -0.076 0.000 0.966 202 R HN 0.409 nan 8.270 nan 0.000 0.487 203 K N 0.361 120.731 120.400 -0.049 0.000 2.598 203 K HA 0.316 4.636 4.320 -0.000 0.000 0.271 203 K C -2.931 173.663 176.600 -0.011 0.000 0.947 203 K CA -1.860 54.414 56.287 -0.021 0.000 0.854 203 K CB 2.201 34.690 32.500 -0.018 0.000 1.401 203 K HN -0.217 nan 8.250 nan 0.000 0.415 204 P HA -0.035 nan 4.420 nan 0.000 0.266 204 P C -1.118 176.223 177.300 0.069 0.000 1.186 204 P CA -0.056 63.069 63.100 0.041 0.000 0.767 204 P CB 0.402 32.142 31.700 0.067 0.000 0.820 205 L N 3.541 124.794 121.223 0.051 0.000 2.319 205 L HA 0.668 5.008 4.340 -0.000 0.000 0.267 205 L C -1.220 175.716 176.870 0.111 0.000 1.011 205 L CA -0.674 54.206 54.840 0.067 0.000 0.818 205 L CB 2.185 44.234 42.059 -0.017 0.000 1.316 205 L HN 0.044 nan 8.230 nan 0.000 0.432 206 V N 4.165 124.181 119.914 0.170 0.000 2.668 206 V HA 0.486 4.606 4.120 -0.000 0.000 0.304 206 V C -1.138 175.079 176.094 0.205 0.000 1.071 206 V CA -0.493 61.926 62.300 0.198 0.000 0.894 206 V CB 1.776 33.766 31.823 0.279 0.000 1.008 206 V HN 0.601 nan 8.190 nan 0.000 0.425 207 L N 6.538 127.881 121.223 0.199 0.000 2.362 207 L HA 0.977 5.317 4.340 -0.000 0.000 0.275 207 L C -0.371 176.623 176.870 0.206 0.000 0.998 207 L CA 0.064 55.013 54.840 0.183 0.000 0.820 207 L CB 1.515 43.637 42.059 0.105 0.000 1.270 207 L HN 0.993 nan 8.230 nan 0.000 0.415 208 C N 2.080 121.461 119.300 0.135 0.000 3.090 208 C HA 1.075 5.535 4.460 -0.000 0.000 0.305 208 C C 0.099 175.069 174.990 -0.033 0.000 1.292 208 C CA 0.035 58.996 59.018 -0.096 0.000 1.482 208 C CB 0.962 28.545 27.740 -0.262 0.000 1.897 208 C HN 1.663 nan 8.230 nan 0.000 0.469 209 G N 1.191 109.923 108.800 -0.113 0.000 2.371 209 G HA2 0.278 4.238 3.960 -0.000 0.000 0.663 209 G HA3 0.278 4.238 3.960 -0.000 0.000 0.663 209 G C -1.526 173.411 174.900 0.062 0.000 1.311 209 G CA -0.134 44.959 45.100 -0.010 0.000 0.985 209 G HN 1.158 nan 8.290 nan 0.000 0.566 210 D N 0.586 121.023 120.400 0.061 0.000 2.367 210 D HA 0.320 4.960 4.640 -0.000 0.000 0.255 210 D C 1.778 178.141 176.300 0.105 0.000 1.300 210 D CA -0.162 53.887 54.000 0.081 0.000 0.959 210 D CB 0.063 40.881 40.800 0.029 0.000 1.064 210 D HN 0.397 nan 8.370 nan 0.000 0.509 211 L N 2.991 124.326 121.223 0.186 0.000 2.599 211 L HA 0.063 4.403 4.340 -0.000 0.000 0.230 211 L C 1.094 178.011 176.870 0.078 0.000 1.141 211 L CA -0.175 54.769 54.840 0.173 0.000 0.877 211 L CB -0.495 41.718 42.059 0.257 0.000 1.009 211 L HN 0.532 nan 8.230 nan 0.000 0.447 212 N N 1.155 119.882 118.700 0.045 0.000 2.696 212 N HA -0.195 4.545 4.740 -0.000 0.000 0.256 212 N C -0.964 174.551 175.510 0.009 0.000 1.031 212 N CA 0.709 53.732 53.050 -0.045 0.000 0.730 212 N CB -0.427 37.944 38.487 -0.193 0.000 0.894 212 N HN 0.180 nan 8.380 nan 0.000 0.544 213 V N -0.171 119.807 119.914 0.106 0.000 2.971 213 V HA 0.609 4.728 4.120 -0.000 0.000 0.281 213 V C -1.356 174.852 176.094 0.190 0.000 1.470 213 V CA -0.145 62.231 62.300 0.127 0.000 0.966 213 V CB 1.703 33.544 31.823 0.031 0.000 1.156 213 V HN 0.371 nan 8.190 nan 0.000 0.441 214 A N 4.550 127.567 122.820 0.329 0.000 2.341 214 A HA 0.487 4.807 4.320 -0.000 0.000 0.326 214 A C 0.658 178.436 177.584 0.323 0.000 1.402 214 A CA 0.259 52.496 52.037 0.333 0.000 0.957 214 A CB -0.196 18.985 19.000 0.301 0.000 1.151 214 A HN 1.224 nan 8.150 nan 0.000 0.533 215 H N 2.133 121.166 119.070 -0.061 0.000 2.472 215 H HA -0.121 4.435 4.556 -0.000 0.000 0.295 215 H C 1.091 176.492 175.328 0.122 0.000 1.051 215 H CA 1.824 57.807 56.048 -0.108 0.000 1.138 215 H CB 0.319 29.968 29.762 -0.189 0.000 1.404 215 H HN 0.722 nan 8.280 nan 0.000 0.603 216 E N 0.744 120.972 120.200 0.045 0.000 2.280 216 E HA 0.096 4.446 4.350 -0.000 0.000 0.261 216 E C 0.765 177.486 176.600 0.201 0.000 1.088 216 E CA 0.014 56.415 56.400 0.002 0.000 0.915 216 E CB 0.187 29.822 29.700 -0.109 0.000 1.141 216 E HN 0.673 nan 8.360 nan 0.000 0.433 217 E N -0.448 119.864 120.200 0.187 0.000 2.455 217 E HA -0.101 4.249 4.350 -0.000 0.000 0.202 217 E C 1.625 178.191 176.600 -0.057 0.000 1.045 217 E CA 0.626 57.089 56.400 0.105 0.000 0.872 217 E CB -0.122 29.635 29.700 0.095 0.000 0.792 217 E HN 0.673 nan 8.360 nan 0.000 0.542 218 I N 0.789 121.349 120.570 -0.017 0.000 3.030 218 I HA -0.118 4.052 4.170 -0.000 0.000 0.270 218 I C 0.602 176.728 176.117 0.015 0.000 1.211 218 I CA 0.611 61.885 61.300 -0.042 0.000 1.479 218 I CB 0.337 38.319 38.000 -0.030 0.000 1.105 218 I HN -0.110 nan 8.210 nan 0.000 0.447 219 D N 2.688 123.103 120.400 0.026 0.000 2.332 219 D HA 0.146 4.786 4.640 -0.000 0.000 0.244 219 D C 0.248 176.495 176.300 -0.088 0.000 1.136 219 D CA 0.481 54.513 54.000 0.052 0.000 0.884 219 D CB -0.026 40.824 40.800 0.084 0.000 0.906 219 D HN 0.395 nan 8.370 nan 0.000 0.520 220 L N -4.054 117.020 121.223 -0.249 0.000 2.794 220 L HA 0.495 4.835 4.340 -0.000 0.000 0.261 220 L C 0.549 177.024 176.870 -0.658 0.000 0.989 220 L CA -1.053 53.250 54.840 -0.896 0.000 0.900 220 L CB 2.011 43.280 42.059 -1.317 0.000 1.473 220 L HN -0.447 nan 8.230 nan 0.000 0.414 221 R N 1.093 121.087 120.500 -0.843 0.000 2.061 221 R HA 0.161 4.501 4.340 -0.000 0.000 0.230 221 R C 0.303 176.445 176.300 -0.264 0.000 1.140 221 R CA 1.714 57.648 56.100 -0.278 0.000 0.940 221 R CB -0.087 30.081 30.300 -0.220 0.000 0.839 221 R HN 0.800 nan 8.270 nan 0.000 0.429 222 N N 0.730 119.180 118.700 -0.418 0.000 2.949 222 N HA 0.165 4.905 4.740 -0.000 0.000 0.243 222 N C -2.307 172.936 175.510 -0.446 0.000 1.113 222 N CA -1.396 51.467 53.050 -0.313 0.000 0.980 222 N CB 1.362 39.726 38.487 -0.205 0.000 1.256 222 N HN 0.132 nan 8.380 nan 0.000 0.508 223 P HA -0.126 nan 4.420 nan 0.000 0.213 223 P C 1.615 178.847 177.300 -0.112 0.000 1.170 223 P CA 1.844 64.647 63.100 -0.496 0.000 0.889 223 P CB 0.401 31.946 31.700 -0.258 0.000 0.782 224 K N -0.050 120.329 120.400 -0.035 0.000 2.152 224 K HA -0.064 4.256 4.320 -0.000 0.000 0.206 224 K C 2.355 178.973 176.600 0.029 0.000 1.048 224 K CA 1.944 58.251 56.287 0.033 0.000 0.933 224 K CB -2.104 30.407 32.500 0.018 0.000 0.721 224 K HN 0.302 nan 8.250 nan 0.000 0.447 225 G N 0.848 109.635 108.800 -0.021 0.000 2.404 225 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.214 225 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.214 225 G C 1.309 176.235 174.900 0.044 0.000 1.189 225 G CA 0.744 45.845 45.100 0.001 0.000 0.789 225 G HN 0.676 nan 8.290 nan 0.000 0.533 226 N N 0.670 119.378 118.700 0.012 0.000 2.416 226 N HA 0.124 4.864 4.740 -0.000 0.000 0.215 226 N C 1.589 177.285 175.510 0.309 0.000 1.208 226 N CA -0.175 52.961 53.050 0.143 0.000 0.834 226 N CB 0.447 38.986 38.487 0.085 0.000 1.072 226 N HN 0.077 nan 8.380 nan 0.000 0.472 227 K N 0.553 121.112 120.400 0.266 0.000 2.147 227 K HA -0.036 4.283 4.320 -0.000 0.000 0.205 227 K C 1.206 177.908 176.600 0.170 0.000 1.049 227 K CA 1.034 57.477 56.287 0.259 0.000 0.936 227 K CB 0.218 32.810 32.500 0.155 0.000 0.722 227 K HN 0.207 nan 8.250 nan 0.000 0.446 228 K N 0.326 120.817 120.400 0.152 0.000 2.352 228 K HA 0.084 4.404 4.320 -0.000 0.000 0.194 228 K C 0.698 177.379 176.600 0.135 0.000 1.038 228 K CA -0.110 56.246 56.287 0.115 0.000 1.023 228 K CB 0.093 32.644 32.500 0.085 0.000 0.840 228 K HN 0.102 nan 8.250 nan 0.000 0.519 229 N N 1.417 120.234 118.700 0.194 0.000 2.508 229 N HA 0.088 4.828 4.740 -0.000 0.000 0.264 229 N C -0.585 175.055 175.510 0.217 0.000 1.216 229 N CA 0.134 53.308 53.050 0.207 0.000 0.943 229 N CB 1.054 39.727 38.487 0.310 0.000 1.113 229 N HN 0.025 nan 8.380 nan 0.000 0.447 230 A N 0.931 123.814 122.820 0.105 0.000 2.445 230 A HA 0.438 4.758 4.320 -0.000 0.000 0.242 230 A C 1.274 178.885 177.584 0.046 0.000 1.075 230 A CA 0.654 52.722 52.037 0.051 0.000 0.777 230 A CB -0.148 18.834 19.000 -0.031 0.000 1.013 230 A HN 0.920 nan 8.150 nan 0.000 0.493 231 G N -0.481 108.375 108.800 0.093 0.000 2.213 231 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.236 231 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.236 231 G C 0.208 175.413 174.900 0.509 0.000 0.991 231 G CA 0.744 45.944 45.100 0.166 0.000 0.629 231 G HN 1.559 nan 8.290 nan 0.000 0.517 232 F N 2.612 122.752 119.950 0.316 0.000 2.856 232 F HA 0.394 4.921 4.527 -0.000 0.000 0.333 232 F C 1.095 176.969 175.800 0.123 0.000 1.200 232 F CA 0.600 58.731 58.000 0.219 0.000 1.128 232 F CB 0.267 39.365 39.000 0.162 0.000 1.172 232 F HN 0.297 nan 8.300 nan 0.000 0.511 233 T N -1.525 113.052 114.554 0.039 0.000 2.899 233 T HA 0.267 4.617 4.350 -0.000 0.000 0.295 233 T C -1.681 172.946 174.700 -0.122 0.000 1.033 233 T CA -1.429 60.653 62.100 -0.030 0.000 1.084 233 T CB 1.470 70.354 68.868 0.027 0.000 0.979 233 T HN -0.114 nan 8.240 nan 0.000 0.532 234 P HA -0.157 nan 4.420 nan 0.000 0.214 234 P C 1.646 178.918 177.300 -0.046 0.000 1.163 234 P CA 1.230 64.270 63.100 -0.100 0.000 0.889 234 P CB -0.024 31.641 31.700 -0.059 0.000 0.790 235 Q N -0.133 119.656 119.800 -0.018 0.000 2.112 235 Q HA -0.215 4.125 4.340 -0.000 0.000 0.206 235 Q C 2.052 178.064 176.000 0.020 0.000 0.987 235 Q CA 1.790 57.596 55.803 0.005 0.000 0.858 235 Q CB -1.011 27.733 28.738 0.010 0.000 0.905 235 Q HN 0.456 nan 8.270 nan 0.000 0.420 236 E N 0.112 120.324 120.200 0.020 0.000 2.028 236 E HA -0.096 4.254 4.350 -0.000 0.000 0.190 236 E C 2.123 178.773 176.600 0.083 0.000 0.984 236 E CA 0.697 57.128 56.400 0.052 0.000 0.800 236 E CB -0.089 29.642 29.700 0.051 0.000 0.758 236 E HN 0.249 nan 8.360 nan 0.000 0.448 237 R N 0.911 121.432 120.500 0.036 0.000 2.096 237 R HA -0.217 4.123 4.340 -0.000 0.000 0.240 237 R C 2.460 178.872 176.300 0.185 0.000 1.139 237 R CA 1.746 57.909 56.100 0.105 0.000 0.952 237 R CB -0.309 29.954 30.300 -0.061 0.000 0.854 237 R HN 0.250 nan 8.270 nan 0.000 0.436 238 Q N -0.489 119.367 119.800 0.093 0.000 2.050 238 Q HA -0.108 4.232 4.340 -0.000 0.000 0.202 238 Q C 2.344 178.391 176.000 0.077 0.000 0.980 238 Q CA 1.473 57.327 55.803 0.085 0.000 0.840 238 Q CB -0.332 28.429 28.738 0.039 0.000 0.898 238 Q HN 0.533 nan 8.270 nan 0.000 0.424 239 G N 0.322 109.165 108.800 0.071 0.000 2.469 239 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.220 239 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.220 239 G C 1.159 176.089 174.900 0.051 0.000 1.136 239 G CA 0.659 45.793 45.100 0.057 0.000 0.759 239 G HN 0.302 nan 8.290 nan 0.000 0.562 240 F N 2.082 121.985 119.950 -0.077 0.000 2.146 240 F HA 0.106 4.633 4.527 -0.000 0.000 0.298 240 F C 2.598 178.241 175.800 -0.261 0.000 1.096 240 F CA 1.482 59.361 58.000 -0.203 0.000 1.275 240 F CB -0.334 38.484 39.000 -0.304 0.000 1.008 240 F HN 0.116 nan 8.300 nan 0.000 0.480 241 G N -0.400 108.369 108.800 -0.051 0.000 2.448 241 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.218 241 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.218 241 G C 1.520 176.365 174.900 -0.091 0.000 1.135 241 G CA 0.582 45.659 45.100 -0.039 0.000 0.784 241 G HN 0.317 nan 8.290 nan 0.000 0.543 242 E N 0.258 120.411 120.200 -0.078 0.000 2.072 242 E HA -0.097 4.253 4.350 -0.000 0.000 0.191 242 E C 2.474 178.986 176.600 -0.148 0.000 0.985 242 E CA 0.674 57.024 56.400 -0.084 0.000 0.801 242 E CB -0.470 29.197 29.700 -0.055 0.000 0.750 242 E HN 0.423 nan 8.360 nan 0.000 0.452 243 L N 1.174 122.268 121.223 -0.215 0.000 2.012 243 L HA -0.158 4.182 4.340 -0.000 0.000 0.210 243 L C 2.309 178.997 176.870 -0.304 0.000 1.073 243 L CA 1.471 56.142 54.840 -0.282 0.000 0.748 243 L CB -0.562 41.280 42.059 -0.362 0.000 0.891 243 L HN 0.043 nan 8.230 nan 0.000 0.431 244 L N -0.826 120.177 121.223 -0.367 0.000 2.012 244 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 244 L C 2.779 179.559 176.870 -0.151 0.000 1.073 244 L CA 1.265 55.942 54.840 -0.272 0.000 0.748 244 L CB -0.721 41.169 42.059 -0.280 0.000 0.891 244 L HN 0.407 nan 8.230 nan 0.000 0.431 245 Q N -0.440 119.282 119.800 -0.131 0.000 2.083 245 Q HA -0.103 4.237 4.340 -0.000 0.000 0.198 245 Q C 2.414 178.339 176.000 -0.125 0.000 0.969 245 Q CA 1.532 57.271 55.803 -0.106 0.000 0.838 245 Q CB -0.329 28.365 28.738 -0.072 0.000 0.900 245 Q HN 0.522 nan 8.270 nan 0.000 0.436 246 A N 0.747 123.487 122.820 -0.133 0.000 1.877 246 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 246 A C 2.468 179.963 177.584 -0.147 0.000 1.186 246 A CA 1.716 53.673 52.037 -0.133 0.000 0.620 246 A CB -0.835 18.082 19.000 -0.138 0.000 0.822 246 A HN 0.183 nan 8.150 nan 0.000 0.443 247 V N 0.809 120.621 119.914 -0.169 0.000 2.220 247 V HA -0.085 4.035 4.120 -0.000 0.000 0.246 247 V C -0.935 175.073 176.094 -0.144 0.000 1.049 247 V CA 2.029 64.228 62.300 -0.168 0.000 1.003 247 V CB -1.709 30.004 31.823 -0.184 0.000 0.634 247 V HN 0.561 nan 8.190 nan 0.000 0.444 248 P HA 0.527 nan 4.420 nan 0.000 0.285 248 P C -1.219 176.063 177.300 -0.030 0.000 1.280 248 P CA -0.316 62.700 63.100 -0.140 0.000 0.862 248 P CB 2.140 33.677 31.700 -0.272 0.000 1.153 249 L N 0.034 121.273 121.223 0.026 0.000 2.350 249 L HA 0.784 5.124 4.340 -0.000 0.000 0.260 249 L C -0.265 176.671 176.870 0.111 0.000 1.015 249 L CA -1.074 53.799 54.840 0.056 0.000 0.821 249 L CB 2.197 44.210 42.059 -0.076 0.000 1.370 249 L HN 0.412 nan 8.230 nan 0.000 0.416 250 A N 0.118 122.918 122.820 -0.033 0.000 2.355 250 A HA 0.475 4.795 4.320 -0.000 0.000 0.317 250 A C -1.132 176.459 177.584 0.012 0.000 1.094 250 A CA -0.452 51.505 52.037 -0.134 0.000 0.764 250 A CB 1.278 19.967 19.000 -0.519 0.000 1.230 250 A HN 0.656 nan 8.150 nan 0.000 0.448 251 D N 2.381 122.858 120.400 0.128 0.000 2.416 251 D HA 0.134 4.774 4.640 -0.000 0.000 0.240 251 D C 1.639 178.090 176.300 0.252 0.000 1.250 251 D CA 0.805 54.983 54.000 0.296 0.000 0.967 251 D CB 0.435 41.498 40.800 0.438 0.000 1.059 251 D HN 0.517 nan 8.370 nan 0.000 0.512 252 S N 3.395 119.222 115.700 0.211 0.000 2.389 252 S HA -0.295 4.175 4.470 -0.000 0.000 0.231 252 S C 1.899 176.599 174.600 0.167 0.000 1.052 252 S CA 0.781 59.060 58.200 0.132 0.000 1.053 252 S CB -0.687 62.592 63.200 0.130 0.000 0.886 252 S HN 0.543 nan 8.310 nan 0.000 0.456 253 F N 2.733 122.767 119.950 0.140 0.000 2.074 253 F HA 0.146 4.673 4.527 -0.000 0.000 0.293 253 F C 2.737 178.573 175.800 0.059 0.000 1.116 253 F CA 1.502 59.563 58.000 0.102 0.000 1.212 253 F CB -0.454 38.664 39.000 0.198 0.000 0.998 253 F HN 0.116 nan 8.300 nan 0.000 0.471 254 R N -0.165 120.557 120.500 0.370 0.000 2.117 254 R HA -0.242 4.098 4.340 -0.000 0.000 0.243 254 R C 2.193 178.530 176.300 0.062 0.000 1.143 254 R CA 2.125 58.367 56.100 0.238 0.000 0.968 254 R CB -1.280 29.224 30.300 0.341 0.000 0.863 254 R HN 0.573 nan 8.270 nan 0.000 0.444 255 H N -0.507 118.544 119.070 -0.032 0.000 2.319 255 H HA -0.057 4.499 4.556 -0.000 0.000 0.299 255 H C 1.752 176.951 175.328 -0.215 0.000 1.092 255 H CA 2.416 58.405 56.048 -0.098 0.000 1.302 255 H CB -0.145 29.552 29.762 -0.109 0.000 1.373 255 H HN 0.210 nan 8.280 nan 0.000 0.497 256 L N -0.824 120.204 121.223 -0.324 0.000 2.005 256 L HA -0.127 4.213 4.340 -0.000 0.000 0.207 256 L C 0.403 176.865 176.870 -0.681 0.000 1.072 256 L CA 0.794 55.240 54.840 -0.657 0.000 0.744 256 L CB -0.121 41.259 42.059 -1.132 0.000 0.895 256 L HN 0.305 nan 8.230 nan 0.000 0.433 257 Y N -1.135 118.962 120.300 -0.338 0.000 2.944 257 Y HA 0.301 4.851 4.550 -0.000 0.000 0.335 257 Y C -1.825 173.974 175.900 -0.167 0.000 1.075 257 Y CA -3.282 54.633 58.100 -0.309 0.000 1.240 257 Y CB -0.351 37.791 38.460 -0.531 0.000 1.167 257 Y HN -0.026 nan 8.280 nan 0.000 0.555 258 P HA -0.062 nan 4.420 nan 0.000 0.219 258 P C 0.487 177.805 177.300 0.030 0.000 1.150 258 P CA 1.412 64.515 63.100 0.005 0.000 0.814 258 P CB 0.522 32.197 31.700 -0.042 0.000 0.787 259 N N -2.227 116.488 118.700 0.026 0.000 2.234 259 N HA 0.068 4.808 4.740 -0.000 0.000 0.227 259 N C -0.351 175.166 175.510 0.012 0.000 1.151 259 N CA 0.277 53.334 53.050 0.012 0.000 0.865 259 N CB -0.116 38.371 38.487 0.000 0.000 1.066 259 N HN -0.005 nan 8.380 nan 0.000 0.515 260 T N 4.107 118.691 114.554 0.050 0.000 2.739 260 T HA 0.241 4.591 4.350 -0.000 0.000 0.298 260 T C -2.176 172.533 174.700 0.015 0.000 0.929 260 T CA -0.867 61.271 62.100 0.063 0.000 1.014 260 T CB 1.526 70.464 68.868 0.116 0.000 0.914 260 T HN 0.151 nan 8.240 nan 0.000 0.509 261 P HA 0.300 nan 4.420 nan 0.000 0.283 261 P C -0.619 176.394 177.300 -0.478 0.000 1.278 261 P CA -0.661 62.175 63.100 -0.440 0.000 0.834 261 P CB 0.638 31.876 31.700 -0.770 0.000 1.150 262 Y N -3.137 116.906 120.300 -0.428 0.000 4.668 262 Y HA -0.211 4.339 4.550 -0.000 0.000 0.234 262 Y C 0.731 175.841 175.900 -1.315 0.000 1.056 262 Y CA 0.388 57.917 58.100 -0.952 0.000 2.025 262 Y CB -2.989 35.293 38.460 -0.296 0.000 1.613 262 Y HN 0.491 nan 8.280 nan 0.000 0.653 263 A N 0.293 122.484 122.820 -1.049 0.000 2.666 263 A HA 0.610 4.930 4.320 -0.000 0.000 0.312 263 A C -0.513 176.591 177.584 -0.799 0.000 1.471 263 A CA -0.180 51.174 52.037 -1.137 0.000 1.134 263 A CB -0.416 18.247 19.000 -0.562 0.000 1.129 263 A HN 0.217 nan 8.150 nan 0.000 0.539 264 Y N 0.062 120.069 120.300 -0.488 0.000 2.528 264 Y HA 0.539 5.089 4.550 -0.000 0.000 0.335 264 Y C 1.557 177.045 175.900 -0.686 0.000 1.093 264 Y CA -0.634 57.139 58.100 -0.545 0.000 1.134 264 Y CB 1.738 39.844 38.460 -0.590 0.000 1.253 264 Y HN 0.582 nan 8.280 nan 0.000 0.478 265 T N -2.549 111.660 114.554 -0.576 0.000 2.959 265 T HA 0.266 4.616 4.350 -0.000 0.000 0.254 265 T C -0.364 173.919 174.700 -0.694 0.000 1.003 265 T CA 0.082 61.872 62.100 -0.517 0.000 0.950 265 T CB -0.087 68.635 68.868 -0.243 0.000 1.090 265 T HN 0.340 nan 8.240 nan 0.000 0.503 266 F N 1.057 120.335 119.950 -1.120 0.000 2.565 266 F HA 0.671 5.198 4.527 -0.000 0.000 0.313 266 F C -2.232 173.056 175.800 -0.854 0.000 1.091 266 F CA -1.689 55.737 58.000 -0.957 0.000 0.915 266 F CB 1.572 39.893 39.000 -1.131 0.000 1.208 266 F HN 0.081 nan 8.300 nan 0.000 0.453 267 W N 4.414 124.953 121.300 -1.267 0.000 2.998 267 W HA 0.286 4.946 4.660 -0.000 0.000 0.335 267 W C -0.578 175.148 176.519 -1.323 0.000 1.110 267 W CA -1.037 55.721 57.345 -0.978 0.000 1.230 267 W CB 1.932 31.139 29.460 -0.422 0.000 1.405 267 W HN 0.541 nan 8.180 nan 0.000 0.493 268 T N 1.350 115.492 114.554 -0.687 0.000 2.919 268 T HA 0.026 4.376 4.350 -0.000 0.000 0.302 268 T C 0.859 175.474 174.700 -0.143 0.000 1.031 268 T CA 0.427 62.294 62.100 -0.388 0.000 1.127 268 T CB 0.486 69.315 68.868 -0.065 0.000 0.952 268 T HN 0.272 nan 8.240 nan 0.000 0.540 269 Y N 2.836 123.121 120.300 -0.025 0.000 2.403 269 Y HA 0.054 4.604 4.550 -0.000 0.000 0.291 269 Y C 1.684 177.587 175.900 0.006 0.000 1.143 269 Y CA 0.610 58.712 58.100 0.002 0.000 1.257 269 Y CB -0.605 37.875 38.460 0.033 0.000 0.984 269 Y HN 0.541 nan 8.280 nan 0.000 0.550 270 M N 0.008 119.706 119.600 0.163 0.000 2.245 270 M HA -0.005 4.475 4.480 -0.000 0.000 0.330 270 M C 0.713 177.057 176.300 0.073 0.000 1.098 270 M CA 0.209 55.572 55.300 0.105 0.000 1.172 270 M CB 0.201 32.855 32.600 0.090 0.000 1.467 270 M HN 0.184 nan 8.290 nan 0.000 0.454 271 M N 1.491 121.125 119.600 0.057 0.000 2.140 271 M HA -0.278 4.202 4.480 -0.000 0.000 0.191 271 M C -0.269 176.051 176.300 0.033 0.000 0.454 271 M CA 0.398 55.722 55.300 0.041 0.000 0.403 271 M CB -2.295 30.329 32.600 0.040 0.000 1.031 271 M HN 0.787 nan 8.290 nan 0.000 0.937 272 N N -1.258 117.462 118.700 0.032 0.000 2.702 272 N HA -0.228 4.512 4.740 -0.000 0.000 0.255 272 N C 0.974 176.485 175.510 0.001 0.000 0.983 272 N CA 0.666 53.724 53.050 0.013 0.000 0.768 272 N CB -0.387 38.100 38.487 -0.000 0.000 0.918 272 N HN 0.768 nan 8.380 nan 0.000 0.540 273 A N 0.381 123.212 122.820 0.019 0.000 1.877 273 A HA -0.165 4.155 4.320 -0.000 0.000 0.216 273 A C 2.111 179.697 177.584 0.004 0.000 1.186 273 A CA 1.773 53.838 52.037 0.047 0.000 0.620 273 A CB -0.330 18.718 19.000 0.080 0.000 0.822 273 A HN 0.499 nan 8.150 nan 0.000 0.443 274 R N 0.313 120.724 120.500 -0.149 0.000 2.120 274 R HA -0.124 4.216 4.340 -0.000 0.000 0.234 274 R C 2.155 178.193 176.300 -0.437 0.000 1.123 274 R CA 1.722 57.449 56.100 -0.622 0.000 0.975 274 R CB -0.222 29.680 30.300 -0.663 0.000 0.866 274 R HN 0.673 nan 8.270 nan 0.000 0.446 275 S N -0.685 114.890 115.700 -0.209 0.000 2.561 275 S HA 0.037 4.507 4.470 -0.000 0.000 0.225 275 S C 1.256 175.804 174.600 -0.087 0.000 0.977 275 S CA 0.386 58.503 58.200 -0.139 0.000 0.926 275 S CB 0.279 63.429 63.200 -0.084 0.000 0.769 275 S HN 0.301 nan 8.310 nan 0.000 0.533 276 K N 0.527 120.891 120.400 -0.060 0.000 2.402 276 K HA 0.257 4.577 4.320 -0.000 0.000 0.203 276 K C -0.124 176.500 176.600 0.040 0.000 1.077 276 K CA 0.040 56.320 56.287 -0.011 0.000 1.051 276 K CB 0.118 32.622 32.500 0.006 0.000 0.907 276 K HN 0.325 nan 8.250 nan 0.000 0.554 277 N N 1.054 119.796 118.700 0.070 0.000 2.756 277 N HA -0.145 4.595 4.740 -0.000 0.000 0.248 277 N C -1.306 174.472 175.510 0.447 0.000 1.062 277 N CA 0.185 53.429 53.050 0.323 0.000 0.696 277 N CB -0.869 37.780 38.487 0.269 0.000 0.946 277 N HN -0.104 nan 8.380 nan 0.000 0.548 278 V N 0.714 120.847 119.914 0.365 0.000 2.184 278 V HA 0.638 4.758 4.120 -0.000 0.000 0.262 278 V C 1.277 177.423 176.094 0.088 0.000 1.209 278 V CA 0.202 62.597 62.300 0.159 0.000 1.070 278 V CB 0.608 32.479 31.823 0.081 0.000 1.244 278 V HN 0.441 nan 8.190 nan 0.000 0.477 279 G N 1.249 109.922 108.800 -0.211 0.000 2.788 279 G HA2 0.674 4.634 3.960 -0.000 0.000 0.293 279 G HA3 0.674 4.634 3.960 -0.000 0.000 0.293 279 G C -1.887 172.371 174.900 -1.071 0.000 1.305 279 G CA -0.677 44.006 45.100 -0.695 0.000 1.005 279 G HN 0.362 nan 8.290 nan 0.000 0.496 280 W N -0.853 119.963 121.300 -0.807 0.000 2.706 280 W HA 0.667 5.327 4.660 -0.000 0.000 0.346 280 W C 0.451 176.733 176.519 -0.396 0.000 1.071 280 W CA -1.009 56.022 57.345 -0.523 0.000 1.206 280 W CB 1.627 30.974 29.460 -0.188 0.000 1.413 280 W HN 0.375 nan 8.180 nan 0.000 0.542 281 R N 2.948 123.425 120.500 -0.038 0.000 2.666 281 R HA 0.337 4.677 4.340 -0.000 0.000 0.275 281 R C 0.034 176.218 176.300 -0.193 0.000 1.266 281 R CA -0.055 55.940 56.100 -0.175 0.000 1.401 281 R CB -0.189 29.994 30.300 -0.195 0.000 1.145 281 R HN 0.745 nan 8.270 nan 0.000 0.581 282 L N 0.955 122.125 121.223 -0.088 0.000 2.408 282 L HA 0.215 4.555 4.340 -0.000 0.000 0.215 282 L C -0.150 176.785 176.870 0.108 0.000 1.081 282 L CA 0.247 55.137 54.840 0.084 0.000 0.840 282 L CB 0.107 42.222 42.059 0.093 0.000 1.002 282 L HN 0.444 nan 8.230 nan 0.000 0.468 283 D N -0.184 120.181 120.400 -0.058 0.000 2.295 283 D HA 0.352 4.992 4.640 -0.000 0.000 0.248 283 D C -0.792 175.394 176.300 -0.189 0.000 1.154 283 D CA 0.262 54.244 54.000 -0.030 0.000 0.857 283 D CB 0.663 41.446 40.800 -0.029 0.000 1.117 283 D HN -0.096 nan 8.370 nan 0.000 0.468 284 Y N 0.875 121.142 120.300 -0.055 0.000 2.686 284 Y HA 0.658 5.208 4.550 -0.000 0.000 0.330 284 Y C -0.622 175.179 175.900 -0.165 0.000 1.082 284 Y CA -1.257 56.846 58.100 0.005 0.000 1.158 284 Y CB 1.124 39.697 38.460 0.188 0.000 1.333 284 Y HN 0.201 nan 8.280 nan 0.000 0.519 285 F N 1.661 121.820 119.950 0.349 0.000 2.745 285 F HA 0.476 5.003 4.527 -0.000 0.000 0.343 285 F C -1.216 174.703 175.800 0.197 0.000 1.196 285 F CA -0.843 57.286 58.000 0.215 0.000 1.021 285 F CB 0.974 40.068 39.000 0.157 0.000 1.297 285 F HN 0.086 nan 8.300 nan 0.000 0.486 286 L N 5.443 126.855 121.223 0.315 0.000 2.325 286 L HA 0.797 5.137 4.340 -0.000 0.000 0.278 286 L C -0.996 175.943 176.870 0.115 0.000 1.023 286 L CA -1.227 53.712 54.840 0.166 0.000 0.811 286 L CB 1.869 43.959 42.059 0.052 0.000 1.249 286 L HN 0.463 nan 8.230 nan 0.000 0.431 287 L N -0.560 120.688 121.223 0.042 0.000 2.465 287 L HA 0.572 4.912 4.340 -0.000 0.000 0.257 287 L C -0.229 176.638 176.870 -0.004 0.000 0.988 287 L CA -0.618 54.230 54.840 0.013 0.000 0.827 287 L CB 1.646 43.699 42.059 -0.010 0.000 1.397 287 L HN 0.270 nan 8.230 nan 0.000 0.410 288 S N 0.279 115.990 115.700 0.018 0.000 2.546 288 S HA 0.074 4.544 4.470 -0.000 0.000 0.290 288 S C 0.913 175.550 174.600 0.060 0.000 1.290 288 S CA 0.002 58.239 58.200 0.062 0.000 1.069 288 S CB -0.004 63.212 63.200 0.027 0.000 0.846 288 S HN 0.801 nan 8.310 nan 0.000 0.495 289 H N 2.361 121.382 119.070 -0.081 0.000 2.431 289 H HA -0.131 4.424 4.556 -0.000 0.000 0.297 289 H C 2.331 177.608 175.328 -0.085 0.000 1.115 289 H CA 1.995 57.987 56.048 -0.093 0.000 1.277 289 H CB -0.470 29.249 29.762 -0.071 0.000 1.372 289 H HN 0.665 nan 8.280 nan 0.000 0.516 290 S N -0.371 115.362 115.700 0.055 0.000 2.507 290 S HA -0.057 4.413 4.470 -0.000 0.000 0.235 290 S C 1.919 176.502 174.600 -0.028 0.000 0.988 290 S CA 0.756 58.960 58.200 0.008 0.000 0.944 290 S CB -0.265 62.939 63.200 0.006 0.000 0.762 290 S HN 0.356 nan 8.310 nan 0.000 0.526 291 L N 0.261 121.454 121.223 -0.049 0.000 2.477 291 L HA 0.273 4.612 4.340 -0.000 0.000 0.220 291 L C 2.130 178.926 176.870 -0.124 0.000 1.106 291 L CA 0.141 54.930 54.840 -0.084 0.000 0.851 291 L CB -0.326 41.679 42.059 -0.090 0.000 0.994 291 L HN 0.293 nan 8.230 nan 0.000 0.462 292 L N 0.970 122.099 121.223 -0.158 0.000 2.089 292 L HA -0.181 4.159 4.340 -0.000 0.000 0.213 292 L C -0.262 176.522 176.870 -0.144 0.000 1.079 292 L CA 1.469 56.177 54.840 -0.220 0.000 0.758 292 L CB -1.633 40.218 42.059 -0.346 0.000 0.891 292 L HN 0.284 nan 8.230 nan 0.000 0.433 293 P HA -0.085 nan 4.420 nan 0.000 0.234 293 P C 0.872 178.133 177.300 -0.065 0.000 1.167 293 P CA 1.305 64.366 63.100 -0.064 0.000 0.763 293 P CB 0.198 31.872 31.700 -0.043 0.000 0.835 294 A N -0.598 122.171 122.820 -0.085 0.000 2.220 294 A HA 0.144 4.464 4.320 -0.000 0.000 0.211 294 A C 0.953 178.479 177.584 -0.097 0.000 1.176 294 A CA -0.131 51.853 52.037 -0.089 0.000 0.834 294 A CB -0.637 18.296 19.000 -0.113 0.000 0.868 294 A HN 0.168 nan 8.150 nan 0.000 0.488 295 L N 0.532 121.689 121.223 -0.110 0.000 2.530 295 L HA 0.169 4.509 4.340 -0.000 0.000 0.273 295 L C 0.706 177.532 176.870 -0.075 0.000 1.141 295 L CA 0.103 54.878 54.840 -0.108 0.000 0.905 295 L CB 0.263 42.238 42.059 -0.140 0.000 1.202 295 L HN 0.320 nan 8.230 nan 0.000 0.473 296 C N 2.944 122.229 119.300 -0.024 0.000 2.558 296 C HA 0.379 4.839 4.460 -0.000 0.000 0.288 296 C C 0.372 175.374 174.990 0.022 0.000 1.338 296 C CA -0.046 58.983 59.018 0.018 0.000 1.760 296 C CB -0.650 27.127 27.740 0.061 0.000 2.159 296 C HN 0.942 nan 8.230 nan 0.000 0.518 297 D N -1.598 118.851 120.400 0.082 0.000 2.842 297 D HA 0.143 4.783 4.640 -0.000 0.000 0.248 297 D C -1.531 174.887 176.300 0.198 0.000 1.140 297 D CA 0.124 54.207 54.000 0.138 0.000 0.728 297 D CB 0.980 41.913 40.800 0.222 0.000 1.595 297 D HN -0.046 nan 8.370 nan 0.000 0.450 298 S N 2.297 118.125 115.700 0.212 0.000 2.669 298 S HA 0.530 5.000 4.470 -0.000 0.000 0.315 298 S C -0.872 174.060 174.600 0.553 0.000 1.106 298 S CA -0.716 57.658 58.200 0.290 0.000 1.107 298 S CB 0.271 63.656 63.200 0.309 0.000 0.990 298 S HN 0.241 nan 8.310 nan 0.000 0.471 299 K N 3.818 124.488 120.400 0.451 0.000 2.118 299 K HA 0.527 4.847 4.320 -0.000 0.000 0.254 299 K C -0.587 176.218 176.600 0.342 0.000 0.961 299 K CA -0.694 55.874 56.287 0.468 0.000 0.876 299 K CB 1.583 34.321 32.500 0.397 0.000 1.077 299 K HN 0.607 nan 8.250 nan 0.000 0.440 300 I N 3.440 124.186 120.570 0.294 0.000 2.428 300 I HA 0.173 4.343 4.170 -0.000 0.000 0.279 300 I C 0.173 176.393 176.117 0.172 0.000 1.040 300 I CA -0.855 60.518 61.300 0.121 0.000 1.171 300 I CB 0.885 38.855 38.000 -0.051 0.000 1.312 300 I HN 0.148 nan 8.210 nan 0.000 0.470 301 R N 3.905 124.469 120.500 0.106 0.000 4.113 301 R HA 0.100 4.440 4.340 -0.000 0.000 0.179 301 R C 1.128 177.449 176.300 0.034 0.000 1.781 301 R CA -0.084 56.069 56.100 0.089 0.000 1.402 301 R CB -0.766 29.553 30.300 0.031 0.000 1.375 301 R HN 0.522 nan 8.270 nan 0.000 0.786 302 S N 0.978 116.772 115.700 0.158 0.000 2.441 302 S HA -0.167 4.302 4.470 -0.000 0.000 0.242 302 S C 1.333 175.956 174.600 0.037 0.000 1.018 302 S CA 1.389 59.706 58.200 0.195 0.000 0.988 302 S CB 0.091 63.473 63.200 0.304 0.000 0.778 302 S HN 0.482 nan 8.310 nan 0.000 0.498 303 K N 0.881 121.295 120.400 0.024 0.000 2.356 303 K HA 0.252 4.572 4.320 -0.000 0.000 0.195 303 K C 0.586 177.147 176.600 -0.066 0.000 1.037 303 K CA 0.203 56.486 56.287 -0.006 0.000 1.014 303 K CB 0.160 32.700 32.500 0.067 0.000 0.815 303 K HN 0.231 nan 8.250 nan 0.000 0.507 304 A N 2.254 124.940 122.820 -0.225 0.000 2.444 304 A HA 0.238 4.558 4.320 -0.000 0.000 0.287 304 A C -0.032 177.497 177.584 -0.092 0.000 1.195 304 A CA -0.128 51.642 52.037 -0.445 0.000 0.858 304 A CB -0.363 17.805 19.000 -1.386 0.000 1.117 304 A HN 0.153 nan 8.150 nan 0.000 0.521 305 L N 1.719 122.978 121.223 0.061 0.000 2.448 305 L HA 0.718 5.058 4.340 -0.000 0.000 0.258 305 L C 1.384 178.449 176.870 0.325 0.000 1.104 305 L CA 0.250 55.193 54.840 0.172 0.000 0.800 305 L CB 0.782 42.897 42.059 0.094 0.000 1.241 305 L HN 0.984 nan 8.230 nan 0.000 0.472 306 G N -0.113 108.863 108.800 0.293 0.000 2.145 306 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.145 306 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.145 306 G C -0.140 174.965 174.900 0.340 0.000 1.017 306 G CA 0.066 45.339 45.100 0.288 0.000 0.682 306 G HN 0.828 nan 8.290 nan 0.000 0.504 307 S N -1.098 114.830 115.700 0.379 0.000 2.645 307 S HA 0.478 4.948 4.470 -0.000 0.000 0.268 307 S C 0.239 175.025 174.600 0.310 0.000 1.110 307 S CA 0.774 59.189 58.200 0.358 0.000 0.823 307 S CB 0.618 63.974 63.200 0.260 0.000 1.091 307 S HN 0.524 nan 8.310 nan 0.000 0.466 308 D N 0.367 120.839 120.400 0.119 0.000 2.347 308 D HA 0.112 4.752 4.640 -0.000 0.000 0.213 308 D C 0.399 176.808 176.300 0.182 0.000 0.985 308 D CA 0.777 54.642 54.000 -0.225 0.000 0.879 308 D CB -0.320 40.136 40.800 -0.573 0.000 0.919 308 D HN 0.545 nan 8.370 nan 0.000 0.526 309 H N -0.522 118.744 119.070 0.327 0.000 2.621 309 H HA 0.457 5.013 4.556 -0.000 0.000 0.360 309 H C -0.061 175.573 175.328 0.510 0.000 1.163 309 H CA -0.953 55.334 56.048 0.397 0.000 1.194 309 H CB 2.286 32.232 29.762 0.307 0.000 1.649 309 H HN 0.188 nan 8.280 nan 0.000 0.532 310 C N 1.607 121.154 119.300 0.412 0.000 2.595 310 C HA 0.645 5.105 4.460 -0.000 0.000 0.338 310 C C -2.479 172.226 174.990 -0.475 0.000 1.219 310 C CA -2.296 56.721 59.018 -0.001 0.000 1.811 310 C CB 2.223 30.042 27.740 0.132 0.000 2.313 310 C HN 0.526 nan 8.230 nan 0.000 0.499 311 P HA 0.531 nan 4.420 nan 0.000 0.276 311 P C -0.950 176.195 177.300 -0.257 0.000 1.252 311 P CA -0.071 62.538 63.100 -0.817 0.000 0.802 311 P CB 0.931 31.910 31.700 -1.202 0.000 1.035 312 I N -3.126 117.428 120.570 -0.028 0.000 2.619 312 I HA 0.556 4.726 4.170 -0.000 0.000 0.292 312 I C -0.977 175.387 176.117 0.412 0.000 1.100 312 I CA -0.661 60.742 61.300 0.172 0.000 1.043 312 I CB 2.408 40.481 38.000 0.122 0.000 1.239 312 I HN 0.026 nan 8.210 nan 0.000 0.420 313 T N 6.310 121.083 114.554 0.364 0.000 2.824 313 T HA 0.579 4.929 4.350 -0.000 0.000 0.282 313 T C -0.768 173.847 174.700 -0.141 0.000 0.993 313 T CA -0.395 61.803 62.100 0.164 0.000 0.967 313 T CB 1.769 70.658 68.868 0.034 0.000 0.960 313 T HN 0.496 nan 8.240 nan 0.000 0.441 314 L N 3.670 124.556 121.223 -0.562 0.000 2.322 314 L HA 0.621 4.961 4.340 -0.000 0.000 0.279 314 L C -1.656 174.882 176.870 -0.553 0.000 1.036 314 L CA -0.624 53.754 54.840 -0.769 0.000 0.807 314 L CB 0.681 41.883 42.059 -1.428 0.000 1.226 314 L HN 0.589 nan 8.230 nan 0.000 0.433 315 Y N 5.344 125.512 120.300 -0.219 0.000 2.328 315 Y HA 0.604 5.154 4.550 -0.000 0.000 0.333 315 Y C -0.609 175.190 175.900 -0.167 0.000 0.958 315 Y CA -0.437 57.580 58.100 -0.138 0.000 1.167 315 Y CB 1.480 39.909 38.460 -0.052 0.000 1.151 315 Y HN 0.406 nan 8.280 nan 0.000 0.470 316 L N 3.019 124.220 121.223 -0.037 0.000 2.346 316 L HA 0.802 5.142 4.340 -0.000 0.000 0.274 316 L C -0.248 176.577 176.870 -0.074 0.000 1.007 316 L CA -1.234 53.533 54.840 -0.122 0.000 0.818 316 L CB 2.054 43.941 42.059 -0.286 0.000 1.284 316 L HN 0.666 nan 8.230 nan 0.000 0.424 317 A N 3.758 126.533 122.820 -0.075 0.000 2.690 317 A HA 0.596 4.916 4.320 -0.000 0.000 0.342 317 A C -0.607 176.937 177.584 -0.067 0.000 1.410 317 A CA -0.272 51.736 52.037 -0.049 0.000 0.958 317 A CB -0.051 18.931 19.000 -0.031 0.000 1.153 317 A HN 0.422 nan 8.150 nan 0.000 0.497 318 L N 0.000 121.179 121.223 -0.073 0.000 2.949 318 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 318 L CA 0.000 54.803 54.840 -0.062 0.000 0.813 318 L CB 0.000 42.003 42.059 -0.094 0.000 0.961 318 L HN 0.000 nan 8.230 nan 0.000 0.502