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 1szp_1_B DATA FIRST_RESID 89 DATA SEQUENCE NGITMADVKK LRESGLHTAE AVAYAPRKDL LEIKGISEAK ADKLLNEAAR DATA SEQUENCE LVPMGFVTAA DFHMRRSELI CLTTGSKNLD TLLGGGVETG SITELFGEFR DATA SEQUENCE TGKSQLCHTL AVTCQIPLDI GGGEGKCLYI DTEGTFRPVR LVSIAQRFGL DATA SEQUENCE DPDDALNNVA YARAYNADHQ LRLLDAAAQM MSESRFSLIV VDSVMALYRX DATA SEQUENCE XXXXXXELSA RQMHLAKFMR ALQRLADQFG VAVVVTNQVX XXXXXXXXXX DATA SEQUENCE XXXXXXXGGN IMAHSSTTRL GFKKGKGCQR LCKVVXXXXX XXXECVFAIY DATA SEQUENCE EDGVGDP 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 89 N HA 0.000 nan 4.740 nan 0.000 0.220 89 N C 0.000 175.504 175.510 -0.010 0.000 1.280 89 N CA 0.000 53.045 53.050 -0.009 0.000 0.885 89 N CB 0.000 38.482 38.487 -0.008 0.000 1.341 90 G N 2.130 110.925 108.800 -0.009 0.000 2.220 90 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.269 90 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.269 90 G C -0.032 174.862 174.900 -0.011 0.000 0.977 90 G CA 0.810 45.904 45.100 -0.009 0.000 0.634 90 G HN 0.497 nan 8.290 nan 0.000 0.539 91 I N 1.665 122.227 120.570 -0.012 0.000 2.412 91 I HA 0.584 4.754 4.170 -0.000 0.000 0.296 91 I C 0.713 176.823 176.117 -0.012 0.000 0.987 91 I CA -0.206 61.086 61.300 -0.014 0.000 1.180 91 I CB 2.057 40.046 38.000 -0.017 0.000 1.340 91 I HN 0.244 nan 8.210 nan 0.000 0.455 92 T N 1.901 116.447 114.554 -0.013 0.000 2.932 92 T HA 0.382 4.732 4.350 -0.000 0.000 0.289 92 T C 0.428 175.121 174.700 -0.011 0.000 1.039 92 T CA -0.849 61.244 62.100 -0.011 0.000 1.024 92 T CB 1.775 70.637 68.868 -0.009 0.000 1.090 92 T HN 0.677 nan 8.240 nan 0.000 0.496 93 M N 1.055 120.649 119.600 -0.009 0.000 2.659 93 M HA 0.215 4.695 4.480 -0.000 0.000 0.243 93 M C 1.822 178.117 176.300 -0.009 0.000 1.111 93 M CA 0.484 55.779 55.300 -0.008 0.000 1.070 93 M CB -0.496 32.102 32.600 -0.004 0.000 1.525 93 M HN 0.906 nan 8.290 nan 0.000 0.517 94 A N -0.222 122.592 122.820 -0.009 0.000 2.072 94 A HA -0.045 4.275 4.320 -0.000 0.000 0.216 94 A C 1.485 179.061 177.584 -0.013 0.000 1.156 94 A CA 1.058 53.090 52.037 -0.009 0.000 0.701 94 A CB -0.154 18.841 19.000 -0.007 0.000 0.816 94 A HN 0.458 nan 8.150 nan 0.000 0.458 95 D N -0.256 120.134 120.400 -0.016 0.000 2.259 95 D HA -0.009 4.631 4.640 -0.000 0.000 0.216 95 D C 2.107 178.390 176.300 -0.029 0.000 0.961 95 D CA 1.038 55.026 54.000 -0.021 0.000 0.878 95 D CB -0.435 40.352 40.800 -0.021 0.000 1.009 95 D HN 0.146 nan 8.370 nan 0.000 0.490 96 V N 2.518 122.415 119.914 -0.029 0.000 2.252 96 V HA -0.371 3.749 4.120 -0.000 0.000 0.255 96 V C 2.336 178.405 176.094 -0.043 0.000 1.071 96 V CA 1.991 64.269 62.300 -0.037 0.000 1.050 96 V CB -0.658 31.150 31.823 -0.026 0.000 0.654 96 V HN 0.225 nan 8.190 nan 0.000 0.448 97 K N 0.219 120.602 120.400 -0.029 0.000 2.001 97 K HA -0.314 4.006 4.320 -0.000 0.000 0.223 97 K C 2.176 178.755 176.600 -0.035 0.000 1.055 97 K CA 2.279 58.552 56.287 -0.025 0.000 0.965 97 K CB -0.479 32.013 32.500 -0.013 0.000 0.730 97 K HN 0.458 nan 8.250 nan 0.000 0.449 98 K N 0.974 121.356 120.400 -0.031 0.000 2.044 98 K HA -0.155 4.165 4.320 -0.000 0.000 0.210 98 K C 2.320 178.891 176.600 -0.048 0.000 1.049 98 K CA 1.531 57.800 56.287 -0.032 0.000 0.927 98 K CB -0.378 32.107 32.500 -0.025 0.000 0.713 98 K HN 0.106 nan 8.250 nan 0.000 0.443 99 L N 0.738 121.925 121.223 -0.060 0.000 1.971 99 L HA -0.282 4.058 4.340 -0.000 0.000 0.215 99 L C 2.613 179.400 176.870 -0.139 0.000 1.072 99 L CA 1.596 56.385 54.840 -0.085 0.000 0.758 99 L CB -0.529 41.480 42.059 -0.083 0.000 0.889 99 L HN 0.202 nan 8.230 nan 0.000 0.433 100 R N 0.179 120.580 120.500 -0.165 0.000 2.103 100 R HA -0.197 4.143 4.340 -0.000 0.000 0.234 100 R C 1.815 178.000 176.300 -0.191 0.000 1.132 100 R CA 1.711 57.645 56.100 -0.277 0.000 0.925 100 R CB -0.466 29.738 30.300 -0.160 0.000 0.842 100 R HN 0.394 nan 8.270 nan 0.000 0.430 101 E N 0.240 120.395 120.200 -0.075 0.000 2.482 101 E HA -0.070 4.280 4.350 -0.000 0.000 0.200 101 E C 1.022 177.606 176.600 -0.026 0.000 1.147 101 E CA 0.104 56.490 56.400 -0.022 0.000 0.912 101 E CB 0.157 29.854 29.700 -0.004 0.000 0.938 101 E HN 0.193 nan 8.360 nan 0.000 0.519 102 S N -1.593 114.072 115.700 -0.058 0.000 2.527 102 S HA 0.187 4.656 4.470 -0.000 0.000 0.227 102 S C 1.306 175.889 174.600 -0.029 0.000 1.059 102 S CA 0.802 58.978 58.200 -0.039 0.000 0.919 102 S CB 0.685 63.856 63.200 -0.049 0.000 0.805 102 S HN 0.412 nan 8.310 nan 0.000 0.500 103 G N 0.390 109.153 108.800 -0.062 0.000 2.672 103 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.197 103 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.197 103 G C -0.149 174.736 174.900 -0.024 0.000 0.995 103 G CA -0.200 44.902 45.100 0.003 0.000 0.754 103 G HN 0.389 nan 8.290 nan 0.000 0.505 104 L N 0.163 121.269 121.223 -0.195 0.000 2.387 104 L HA 0.736 5.076 4.340 -0.000 0.000 0.266 104 L C 1.003 177.619 176.870 -0.422 0.000 1.059 104 L CA -1.017 53.736 54.840 -0.145 0.000 0.801 104 L CB 1.189 43.180 42.059 -0.112 0.000 1.223 104 L HN 0.078 nan 8.230 nan 0.000 0.456 105 H N -1.132 117.946 119.070 0.013 0.000 3.881 105 H HA 0.176 4.732 4.556 -0.000 0.000 0.266 105 H C -0.641 174.701 175.328 0.023 0.000 1.153 105 H CA 0.092 56.168 56.048 0.047 0.000 1.181 105 H CB 1.496 31.329 29.762 0.117 0.000 1.555 105 H HN 0.600 nan 8.280 nan 0.000 0.800 106 T N -0.417 114.155 114.554 0.031 0.000 2.883 106 T HA 0.457 4.807 4.350 -0.000 0.000 0.301 106 T C 1.272 175.897 174.700 -0.125 0.000 1.158 106 T CA 0.088 62.146 62.100 -0.070 0.000 1.007 106 T CB 2.486 71.234 68.868 -0.201 0.000 1.186 106 T HN 0.111 nan 8.240 nan 0.000 0.499 107 A N 1.041 123.779 122.820 -0.136 0.000 1.884 107 A HA -0.193 4.127 4.320 -0.000 0.000 0.219 107 A C 1.977 179.400 177.584 -0.269 0.000 1.197 107 A CA 2.442 54.380 52.037 -0.166 0.000 0.637 107 A CB -0.873 18.037 19.000 -0.149 0.000 0.827 107 A HN 0.903 nan 8.150 nan 0.000 0.450 108 E N -0.260 119.730 120.200 -0.350 0.000 2.086 108 E HA -0.163 4.187 4.350 -0.000 0.000 0.200 108 E C 2.288 178.540 176.600 -0.580 0.000 1.012 108 E CA 1.648 57.661 56.400 -0.645 0.000 0.812 108 E CB -0.505 28.950 29.700 -0.407 0.000 0.743 108 E HN 0.631 nan 8.360 nan 0.000 0.453 109 A N 0.308 122.973 122.820 -0.258 0.000 1.859 109 A HA -0.237 4.083 4.320 -0.000 0.000 0.217 109 A C 2.509 180.018 177.584 -0.126 0.000 1.198 109 A CA 2.042 54.013 52.037 -0.110 0.000 0.629 109 A CB -1.060 17.907 19.000 -0.056 0.000 0.830 109 A HN 0.145 nan 8.150 nan 0.000 0.446 110 V N -0.114 119.711 119.914 -0.147 0.000 2.220 110 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 110 V C 3.015 179.032 176.094 -0.127 0.000 1.049 110 V CA 2.162 64.394 62.300 -0.112 0.000 1.003 110 V CB -1.695 30.065 31.823 -0.106 0.000 0.634 110 V HN 0.723 nan 8.190 nan 0.000 0.444 111 A N 0.024 122.719 122.820 -0.208 0.000 1.879 111 A HA -0.343 3.977 4.320 -0.000 0.000 0.222 111 A C 2.029 179.544 177.584 -0.116 0.000 1.368 111 A CA 2.967 54.872 52.037 -0.219 0.000 0.707 111 A CB -1.398 17.363 19.000 -0.399 0.000 0.846 111 A HN 0.618 nan 8.150 nan 0.000 0.468 112 Y N 0.067 120.335 120.300 -0.053 0.000 2.207 112 Y HA 0.145 4.695 4.550 -0.000 0.000 0.287 112 Y C 1.906 177.779 175.900 -0.046 0.000 1.156 112 Y CA -0.300 57.769 58.100 -0.053 0.000 1.182 112 Y CB -1.691 36.734 38.460 -0.059 0.000 0.979 112 Y HN 0.404 nan 8.280 nan 0.000 0.521 113 A N 2.776 125.642 122.820 0.077 0.000 2.600 113 A HA -0.001 4.319 4.320 -0.000 0.000 0.253 113 A C -2.004 175.590 177.584 0.017 0.000 0.997 113 A CA -0.878 51.176 52.037 0.028 0.000 0.820 113 A CB -0.888 18.107 19.000 -0.009 0.000 0.888 113 A HN 0.154 nan 8.150 nan 0.000 0.508 114 P HA 0.368 nan 4.420 nan 0.000 0.275 114 P C 1.550 178.848 177.300 -0.003 0.000 1.270 114 P CA 0.379 63.481 63.100 0.004 0.000 0.791 114 P CB 0.364 32.064 31.700 -0.001 0.000 1.089 115 R N 0.628 121.125 120.500 -0.005 0.000 2.092 115 R HA -0.102 4.238 4.340 -0.000 0.000 0.226 115 R C 2.436 178.731 176.300 -0.008 0.000 1.140 115 R CA 3.016 59.111 56.100 -0.007 0.000 0.910 115 R CB -2.378 27.918 30.300 -0.006 0.000 0.822 115 R HN 0.518 nan 8.270 nan 0.000 0.433 116 K N 1.183 121.578 120.400 -0.007 0.000 2.056 116 K HA -0.326 3.994 4.320 -0.000 0.000 0.225 116 K C 1.940 178.535 176.600 -0.009 0.000 1.053 116 K CA 2.583 58.865 56.287 -0.008 0.000 0.966 116 K CB -1.770 30.725 32.500 -0.007 0.000 0.735 116 K HN 0.695 nan 8.250 nan 0.000 0.455 117 D N 0.232 120.626 120.400 -0.009 0.000 2.389 117 D HA -0.023 4.617 4.640 -0.000 0.000 0.221 117 D C 1.658 177.949 176.300 -0.014 0.000 0.974 117 D CA 0.961 54.955 54.000 -0.010 0.000 0.923 117 D CB -0.068 40.727 40.800 -0.008 0.000 0.892 117 D HN 0.602 nan 8.370 nan 0.000 0.518 118 L N -0.762 120.452 121.223 -0.015 0.000 2.168 118 L HA 0.043 4.383 4.340 -0.000 0.000 0.203 118 L C 2.278 179.139 176.870 -0.016 0.000 1.078 118 L CA 0.374 55.203 54.840 -0.018 0.000 0.780 118 L CB -0.234 41.814 42.059 -0.018 0.000 0.939 118 L HN 0.015 nan 8.230 nan 0.000 0.451 119 L N 0.413 121.628 121.223 -0.013 0.000 2.044 119 L HA -0.123 4.217 4.340 -0.000 0.000 0.205 119 L C 3.137 180.000 176.870 -0.010 0.000 1.075 119 L CA 1.451 56.285 54.840 -0.011 0.000 0.747 119 L CB -1.148 40.906 42.059 -0.009 0.000 0.903 119 L HN 0.352 nan 8.230 nan 0.000 0.435 120 E N 1.288 121.482 120.200 -0.010 0.000 2.333 120 E HA -0.151 4.199 4.350 -0.000 0.000 0.200 120 E C 1.050 177.644 176.600 -0.010 0.000 1.010 120 E CA 0.854 57.249 56.400 -0.009 0.000 0.841 120 E CB -1.080 28.615 29.700 -0.008 0.000 0.757 120 E HN 0.596 nan 8.360 nan 0.000 0.508 121 I N 1.664 122.226 120.570 -0.013 0.000 2.389 121 I HA 0.312 4.482 4.170 -0.000 0.000 0.295 121 I C 0.977 177.086 176.117 -0.013 0.000 1.117 121 I CA -0.145 61.145 61.300 -0.015 0.000 1.317 121 I CB 0.073 38.060 38.000 -0.021 0.000 1.431 121 I HN 0.242 nan 8.210 nan 0.000 0.521 122 K N 4.904 125.297 120.400 -0.011 0.000 2.511 122 K HA 0.364 4.684 4.320 -0.000 0.000 0.280 122 K C 1.272 177.866 176.600 -0.010 0.000 1.008 122 K CA 0.498 56.780 56.287 -0.009 0.000 1.050 122 K CB -0.247 32.249 32.500 -0.007 0.000 0.889 122 K HN 1.041 nan 8.250 nan 0.000 0.484 123 G N 0.641 109.436 108.800 -0.009 0.000 2.420 123 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.221 123 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.221 123 G C 0.318 175.212 174.900 -0.011 0.000 1.117 123 G CA 0.008 45.102 45.100 -0.010 0.000 0.657 123 G HN 0.959 nan 8.290 nan 0.000 0.512 124 I N 4.037 124.600 120.570 -0.013 0.000 2.691 124 I HA 0.248 4.418 4.170 -0.000 0.000 0.288 124 I C 1.574 177.684 176.117 -0.012 0.000 1.143 124 I CA 0.242 61.533 61.300 -0.015 0.000 1.364 124 I CB -0.886 37.103 38.000 -0.018 0.000 1.435 124 I HN 0.515 nan 8.210 nan 0.000 0.551 125 S N 4.579 120.272 115.700 -0.011 0.000 2.634 125 S HA 0.280 4.750 4.470 -0.000 0.000 0.254 125 S C 0.916 175.510 174.600 -0.010 0.000 1.299 125 S CA -0.050 58.144 58.200 -0.010 0.000 0.974 125 S CB 0.333 63.528 63.200 -0.009 0.000 1.001 125 S HN 0.691 nan 8.310 nan 0.000 0.584 126 E N -1.176 119.019 120.200 -0.008 0.000 2.338 126 E HA 0.588 4.938 4.350 -0.000 0.000 0.231 126 E C 0.579 177.174 176.600 -0.008 0.000 1.231 126 E CA -0.071 56.324 56.400 -0.008 0.000 1.490 126 E CB -0.905 28.791 29.700 -0.007 0.000 1.360 126 E HN 1.065 nan 8.360 nan 0.000 0.435 127 A N -0.563 122.251 122.820 -0.009 0.000 2.260 127 A HA 0.213 4.533 4.320 -0.000 0.000 0.153 127 A C 1.674 179.251 177.584 -0.011 0.000 1.906 127 A CA 0.752 52.783 52.037 -0.009 0.000 1.444 127 A CB -0.041 18.955 19.000 -0.007 0.000 1.615 127 A HN 0.223 nan 8.150 nan 0.000 0.356 128 K N 0.732 121.125 120.400 -0.012 0.000 2.057 128 K HA 0.076 4.396 4.320 -0.000 0.000 0.206 128 K C 1.960 178.550 176.600 -0.017 0.000 1.050 128 K CA 1.576 57.855 56.287 -0.014 0.000 0.935 128 K CB -0.186 32.306 32.500 -0.013 0.000 0.715 128 K HN 0.426 nan 8.250 nan 0.000 0.439 129 A N 1.169 123.979 122.820 -0.017 0.000 1.898 129 A HA -0.089 4.231 4.320 -0.000 0.000 0.214 129 A C 1.481 179.054 177.584 -0.019 0.000 1.183 129 A CA 1.454 53.479 52.037 -0.020 0.000 0.622 129 A CB -0.351 18.638 19.000 -0.018 0.000 0.824 129 A HN 0.360 nan 8.150 nan 0.000 0.444 130 D N 0.063 120.454 120.400 -0.015 0.000 2.311 130 D HA -0.067 4.573 4.640 -0.000 0.000 0.212 130 D C 1.918 178.209 176.300 -0.014 0.000 0.972 130 D CA 1.724 55.716 54.000 -0.013 0.000 0.887 130 D CB -0.069 40.725 40.800 -0.010 0.000 0.915 130 D HN 0.608 nan 8.370 nan 0.000 0.497 131 K N 0.294 120.685 120.400 -0.016 0.000 2.352 131 K HA 0.168 4.488 4.320 -0.000 0.000 0.194 131 K C 2.148 178.735 176.600 -0.022 0.000 1.038 131 K CA -0.002 56.275 56.287 -0.016 0.000 1.023 131 K CB -0.505 31.986 32.500 -0.014 0.000 0.840 131 K HN 0.120 nan 8.250 nan 0.000 0.519 132 L N 0.222 121.430 121.223 -0.026 0.000 2.068 132 L HA 0.004 4.344 4.340 -0.000 0.000 0.204 132 L C 3.262 180.107 176.870 -0.042 0.000 1.076 132 L CA 1.106 55.925 54.840 -0.035 0.000 0.753 132 L CB -0.862 41.174 42.059 -0.038 0.000 0.910 132 L HN 0.351 nan 8.230 nan 0.000 0.439 133 L N -0.207 120.994 121.223 -0.037 0.000 1.990 133 L HA -0.303 4.037 4.340 -0.000 0.000 0.213 133 L C 2.279 179.129 176.870 -0.033 0.000 1.072 133 L CA 2.968 57.786 54.840 -0.038 0.000 0.755 133 L CB -1.913 40.131 42.059 -0.026 0.000 0.889 133 L HN 0.388 nan 8.230 nan 0.000 0.432 134 N N -1.026 117.659 118.700 -0.025 0.000 2.043 134 N HA -0.220 4.520 4.740 -0.000 0.000 0.193 134 N C 2.006 177.502 175.510 -0.024 0.000 1.037 134 N CA 1.655 54.694 53.050 -0.019 0.000 0.851 134 N CB -0.192 38.287 38.487 -0.013 0.000 1.027 134 N HN 0.722 nan 8.380 nan 0.000 0.422 135 E N -0.196 119.988 120.200 -0.027 0.000 2.152 135 E HA 0.090 4.440 4.350 -0.000 0.000 0.192 135 E C 1.651 178.228 176.600 -0.039 0.000 0.983 135 E CA 1.037 57.420 56.400 -0.028 0.000 0.818 135 E CB -0.390 29.294 29.700 -0.026 0.000 0.758 135 E HN 0.412 nan 8.360 nan 0.000 0.467 136 A N 0.982 123.772 122.820 -0.052 0.000 1.855 136 A HA -0.002 4.318 4.320 -0.000 0.000 0.215 136 A C 2.488 180.030 177.584 -0.071 0.000 1.191 136 A CA 1.931 53.923 52.037 -0.074 0.000 0.613 136 A CB -1.225 17.714 19.000 -0.101 0.000 0.829 136 A HN 0.360 nan 8.150 nan 0.000 0.442 137 A N -0.478 122.307 122.820 -0.059 0.000 2.023 137 A HA -0.204 4.115 4.320 -0.000 0.000 0.223 137 A C 2.350 179.915 177.584 -0.031 0.000 1.180 137 A CA 3.079 55.090 52.037 -0.043 0.000 0.659 137 A CB -1.080 17.905 19.000 -0.026 0.000 0.817 137 A HN 0.911 nan 8.150 nan 0.000 0.466 138 R N -0.575 119.908 120.500 -0.028 0.000 2.316 138 R HA 0.352 4.692 4.340 -0.000 0.000 0.202 138 R C 1.682 177.969 176.300 -0.022 0.000 1.029 138 R CA 1.523 57.612 56.100 -0.018 0.000 1.018 138 R CB -1.115 29.176 30.300 -0.015 0.000 0.888 138 R HN 0.678 nan 8.270 nan 0.000 0.471 139 L N -1.968 119.234 121.223 -0.036 0.000 2.694 139 L HA 0.328 4.668 4.340 -0.000 0.000 0.228 139 L C 0.147 176.990 176.870 -0.045 0.000 1.048 139 L CA -0.097 54.720 54.840 -0.038 0.000 0.887 139 L CB 0.602 42.633 42.059 -0.046 0.000 1.265 139 L HN -0.030 nan 8.230 nan 0.000 0.492 140 V N 3.598 123.471 119.914 -0.068 0.000 2.304 140 V HA 0.251 4.371 4.120 -0.000 0.000 0.269 140 V C -2.093 173.983 176.094 -0.031 0.000 1.036 140 V CA -1.588 60.667 62.300 -0.075 0.000 0.840 140 V CB 0.504 32.216 31.823 -0.185 0.000 1.036 140 V HN 0.026 nan 8.190 nan 0.000 0.466 141 P HA 0.020 nan 4.420 nan 0.000 0.256 141 P C -0.005 177.312 177.300 0.029 0.000 1.173 141 P CA 0.454 63.566 63.100 0.021 0.000 0.768 141 P CB 0.623 32.347 31.700 0.040 0.000 0.758 142 M N 2.073 121.678 119.600 0.010 0.000 2.603 142 M HA 0.223 4.703 4.480 -0.000 0.000 0.380 142 M C 0.809 177.080 176.300 -0.049 0.000 1.158 142 M CA 0.053 55.354 55.300 0.002 0.000 0.921 142 M CB 1.109 33.710 32.600 0.001 0.000 1.417 142 M HN 0.322 nan 8.290 nan 0.000 0.523 143 G N -0.378 108.398 108.800 -0.040 0.000 2.887 143 G HA2 0.649 4.609 3.960 -0.000 0.000 0.277 143 G HA3 0.649 4.609 3.960 -0.000 0.000 0.277 143 G C -0.737 174.093 174.900 -0.118 0.000 1.346 143 G CA -0.547 44.515 45.100 -0.063 0.000 1.058 143 G HN 0.081 nan 8.290 nan 0.000 0.535 144 F N -0.732 119.219 119.950 0.001 0.000 2.480 144 F HA 0.431 4.958 4.527 -0.000 0.000 0.319 144 F C 0.878 176.688 175.800 0.016 0.000 1.230 144 F CA 0.349 58.347 58.000 -0.003 0.000 1.285 144 F CB 1.234 40.230 39.000 -0.006 0.000 1.208 144 F HN 0.308 nan 8.300 nan 0.000 0.579 145 V N -2.134 117.921 119.914 0.234 0.000 3.023 145 V HA 0.415 4.535 4.120 -0.000 0.000 0.294 145 V C -0.323 175.865 176.094 0.157 0.000 1.324 145 V CA -1.000 61.399 62.300 0.165 0.000 0.979 145 V CB 0.623 32.541 31.823 0.159 0.000 1.093 145 V HN 0.964 nan 8.190 nan 0.000 0.434 146 T N 1.796 116.426 114.554 0.127 0.000 2.663 146 T HA 0.453 4.803 4.350 -0.000 0.000 0.325 146 T C 1.443 176.227 174.700 0.139 0.000 1.059 146 T CA 1.002 63.167 62.100 0.108 0.000 1.039 146 T CB 1.095 70.013 68.868 0.085 0.000 0.996 146 T HN 2.073 nan 8.240 nan 0.000 0.539 147 A N 1.104 123.998 122.820 0.122 0.000 1.970 147 A HA 0.395 4.715 4.320 -0.000 0.000 0.216 147 A C 2.649 180.361 177.584 0.214 0.000 1.170 147 A CA 1.332 53.462 52.037 0.155 0.000 0.645 147 A CB -1.277 17.784 19.000 0.103 0.000 0.816 147 A HN 1.198 nan 8.150 nan 0.000 0.447 148 A N 0.159 123.079 122.820 0.167 0.000 1.872 148 A HA -0.132 4.188 4.320 -0.000 0.000 0.214 148 A C 1.904 179.595 177.584 0.178 0.000 1.187 148 A CA 1.718 53.869 52.037 0.189 0.000 0.614 148 A CB -0.622 18.457 19.000 0.132 0.000 0.826 148 A HN 0.479 nan 8.150 nan 0.000 0.442 149 D N -0.593 119.891 120.400 0.141 0.000 2.191 149 D HA -0.259 4.381 4.640 -0.000 0.000 0.190 149 D C 1.651 178.045 176.300 0.155 0.000 1.007 149 D CA 1.953 56.024 54.000 0.118 0.000 0.865 149 D CB -0.396 40.473 40.800 0.115 0.000 0.929 149 D HN 0.359 nan 8.370 nan 0.000 0.447 150 F N 0.853 120.846 119.950 0.072 0.000 2.102 150 F HA -0.170 4.357 4.527 -0.000 0.000 0.298 150 F C 2.416 178.271 175.800 0.091 0.000 1.105 150 F CA 2.056 60.098 58.000 0.070 0.000 1.239 150 F CB -1.060 37.981 39.000 0.068 0.000 0.991 150 F HN 0.102 nan 8.300 nan 0.000 0.474 151 H N -0.021 119.042 119.070 -0.011 0.000 2.518 151 H HA -0.109 4.447 4.556 -0.000 0.000 0.289 151 H C 1.960 177.206 175.328 -0.136 0.000 1.051 151 H CA 1.993 57.965 56.048 -0.127 0.000 1.280 151 H CB -0.346 29.423 29.762 0.011 0.000 1.380 151 H HN 0.326 nan 8.280 nan 0.000 0.566 152 M N 0.429 119.891 119.600 -0.230 0.000 2.153 152 M HA -0.004 4.476 4.480 -0.000 0.000 0.257 152 M C 2.595 178.730 176.300 -0.276 0.000 1.107 152 M CA 1.949 57.092 55.300 -0.263 0.000 1.109 152 M CB -1.238 31.295 32.600 -0.111 0.000 1.240 152 M HN 0.410 nan 8.290 nan 0.000 0.436 153 R N 0.516 120.894 120.500 -0.203 0.000 2.234 153 R HA -0.280 4.060 4.340 -0.000 0.000 0.262 153 R C 2.557 178.697 176.300 -0.267 0.000 1.150 153 R CA 3.105 59.085 56.100 -0.200 0.000 0.981 153 R CB -1.203 28.997 30.300 -0.166 0.000 0.899 153 R HN 0.795 nan 8.270 nan 0.000 0.458 154 R N 0.677 120.928 120.500 -0.416 0.000 2.096 154 R HA -0.087 4.252 4.340 -0.000 0.000 0.235 154 R C 2.268 178.436 176.300 -0.221 0.000 1.127 154 R CA 2.067 57.955 56.100 -0.353 0.000 0.968 154 R CB -1.333 28.710 30.300 -0.429 0.000 0.861 154 R HN 0.334 nan 8.270 nan 0.000 0.440 155 S N -0.103 115.444 115.700 -0.255 0.000 2.355 155 S HA -0.042 4.428 4.470 -0.000 0.000 0.222 155 S C 2.579 177.104 174.600 -0.125 0.000 1.031 155 S CA 1.276 59.369 58.200 -0.178 0.000 0.993 155 S CB -0.358 62.710 63.200 -0.220 0.000 0.859 155 S HN 0.864 nan 8.310 nan 0.000 0.453 156 E N 1.693 121.815 120.200 -0.130 0.000 2.208 156 E HA -0.011 4.339 4.350 -0.000 0.000 0.202 156 E C 1.117 177.676 176.600 -0.069 0.000 1.014 156 E CA 1.337 57.684 56.400 -0.087 0.000 0.819 156 E CB -1.856 27.795 29.700 -0.081 0.000 0.735 156 E HN 0.682 nan 8.360 nan 0.000 0.469 157 L N -0.370 120.805 121.223 -0.080 0.000 2.489 157 L HA 0.479 4.819 4.340 -0.000 0.000 0.285 157 L C 0.790 177.638 176.870 -0.036 0.000 1.259 157 L CA 0.406 55.214 54.840 -0.053 0.000 0.828 157 L CB -0.348 41.678 42.059 -0.055 0.000 1.094 157 L HN 0.406 nan 8.230 nan 0.000 0.524 158 I N -0.038 120.519 120.570 -0.021 0.000 2.412 158 I HA 0.617 4.787 4.170 -0.000 0.000 0.296 158 I C 0.037 176.148 176.117 -0.011 0.000 0.987 158 I CA -0.476 60.816 61.300 -0.015 0.000 1.180 158 I CB 1.433 39.428 38.000 -0.008 0.000 1.340 158 I HN 0.690 nan 8.210 nan 0.000 0.455 159 C N 6.419 125.712 119.300 -0.011 0.000 2.396 159 C HA 0.646 5.106 4.460 -0.000 0.000 0.321 159 C C -0.052 174.930 174.990 -0.013 0.000 1.233 159 C CA -0.941 58.071 59.018 -0.009 0.000 1.440 159 C CB 0.660 28.396 27.740 -0.006 0.000 2.110 159 C HN 0.558 nan 8.230 nan 0.000 0.473 160 L N 2.187 123.400 121.223 -0.017 0.000 2.360 160 L HA 0.593 4.933 4.340 -0.000 0.000 0.271 160 L C 0.841 177.692 176.870 -0.032 0.000 1.057 160 L CA 0.040 54.861 54.840 -0.031 0.000 0.803 160 L CB 1.383 43.419 42.059 -0.038 0.000 1.207 160 L HN 0.689 nan 8.230 nan 0.000 0.445 161 T N -1.344 113.183 114.554 -0.045 0.000 2.816 161 T HA 0.211 4.561 4.350 -0.000 0.000 0.282 161 T C 1.025 175.694 174.700 -0.051 0.000 0.993 161 T CA 0.141 62.219 62.100 -0.037 0.000 0.994 161 T CB 1.098 69.951 68.868 -0.024 0.000 1.025 161 T HN 0.841 nan 8.240 nan 0.000 0.529 162 T N -1.213 113.315 114.554 -0.044 0.000 3.023 162 T HA 0.421 4.770 4.350 -0.000 0.000 0.249 162 T C 1.550 176.210 174.700 -0.066 0.000 1.050 162 T CA 0.702 62.758 62.100 -0.074 0.000 1.088 162 T CB 0.052 68.859 68.868 -0.102 0.000 0.946 162 T HN 1.366 nan 8.240 nan 0.000 0.480 163 G N 0.823 109.613 108.800 -0.017 0.000 2.229 163 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.189 163 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.189 163 G C 0.183 175.074 174.900 -0.014 0.000 1.000 163 G CA 0.097 45.221 45.100 0.039 0.000 0.663 163 G HN 1.063 nan 8.290 nan 0.000 0.493 164 S N 0.391 116.072 115.700 -0.031 0.000 2.667 164 S HA 0.572 5.042 4.470 -0.000 0.000 0.304 164 S C 1.369 175.976 174.600 0.012 0.000 1.135 164 S CA 0.248 58.435 58.200 -0.021 0.000 1.125 164 S CB 0.992 64.174 63.200 -0.030 0.000 0.996 164 S HN 0.327 nan 8.310 nan 0.000 0.474 165 K N 3.266 123.676 120.400 0.016 0.000 2.052 165 K HA -0.194 4.125 4.320 -0.000 0.000 0.215 165 K C 1.708 178.329 176.600 0.035 0.000 1.053 165 K CA 2.190 58.492 56.287 0.025 0.000 0.934 165 K CB -0.235 32.279 32.500 0.023 0.000 0.717 165 K HN 0.618 nan 8.250 nan 0.000 0.450 166 N N 0.913 119.640 118.700 0.046 0.000 2.094 166 N HA -0.203 4.537 4.740 -0.000 0.000 0.191 166 N C 1.794 177.351 175.510 0.078 0.000 1.023 166 N CA 1.171 54.258 53.050 0.062 0.000 0.857 166 N CB -0.318 38.214 38.487 0.075 0.000 1.013 166 N HN 0.068 nan 8.380 nan 0.000 0.426 167 L N 1.884 123.159 121.223 0.086 0.000 2.049 167 L HA -0.061 4.279 4.340 -0.000 0.000 0.203 167 L C 1.595 178.501 176.870 0.061 0.000 1.074 167 L CA 1.649 56.547 54.840 0.096 0.000 0.749 167 L CB -0.853 41.246 42.059 0.066 0.000 0.907 167 L HN -0.027 nan 8.230 nan 0.000 0.439 168 D N -0.776 119.644 120.400 0.034 0.000 2.137 168 D HA -0.239 4.401 4.640 -0.000 0.000 0.189 168 D C 1.996 178.316 176.300 0.034 0.000 0.998 168 D CA 2.229 56.244 54.000 0.026 0.000 0.839 168 D CB -0.667 40.144 40.800 0.019 0.000 0.962 168 D HN 0.286 nan 8.370 nan 0.000 0.446 169 T N 0.936 115.511 114.554 0.035 0.000 2.751 169 T HA -0.209 4.141 4.350 -0.000 0.000 0.268 169 T C 1.846 176.569 174.700 0.038 0.000 1.045 169 T CA 0.883 63.003 62.100 0.034 0.000 1.142 169 T CB -0.351 68.538 68.868 0.034 0.000 0.851 169 T HN 0.026 nan 8.240 nan 0.000 0.474 170 L N 0.167 121.419 121.223 0.049 0.000 2.131 170 L HA 0.230 4.570 4.340 -0.000 0.000 0.206 170 L C 1.911 178.809 176.870 0.047 0.000 1.087 170 L CA 1.394 56.266 54.840 0.053 0.000 0.767 170 L CB -0.330 41.774 42.059 0.075 0.000 0.917 170 L HN 0.254 nan 8.230 nan 0.000 0.441 171 L N -0.573 120.678 121.223 0.046 0.000 2.599 171 L HA 0.199 4.539 4.340 -0.000 0.000 0.230 171 L C 1.267 178.153 176.870 0.028 0.000 1.141 171 L CA 0.596 55.459 54.840 0.038 0.000 0.877 171 L CB -0.623 41.459 42.059 0.038 0.000 1.009 171 L HN 0.528 nan 8.230 nan 0.000 0.447 172 G N -0.311 108.505 108.800 0.027 0.000 2.149 172 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.235 172 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.235 172 G C 0.764 175.674 174.900 0.017 0.000 1.018 172 G CA 0.099 45.212 45.100 0.022 0.000 0.728 172 G HN 0.603 nan 8.290 nan 0.000 0.508 173 G N -2.447 106.363 108.800 0.017 0.000 2.316 173 G HA2 0.526 4.486 3.960 -0.000 0.000 0.203 173 G HA3 0.526 4.486 3.960 -0.000 0.000 0.203 173 G C 1.408 176.313 174.900 0.008 0.000 0.999 173 G CA 0.922 46.029 45.100 0.012 0.000 0.649 173 G HN 2.847 nan 8.290 nan 0.000 0.489 174 G N -1.690 107.117 108.800 0.010 0.000 2.369 174 G HA2 0.511 4.471 3.960 -0.000 0.000 0.293 174 G HA3 0.511 4.471 3.960 -0.000 0.000 0.293 174 G C -0.053 174.852 174.900 0.008 0.000 1.301 174 G CA 0.403 45.507 45.100 0.006 0.000 0.913 174 G HN 1.827 nan 8.290 nan 0.000 0.540 175 V N -1.196 118.721 119.914 0.005 0.000 2.540 175 V HA 0.524 4.644 4.120 -0.000 0.000 0.297 175 V C 0.555 176.652 176.094 0.005 0.000 1.024 175 V CA 0.200 62.505 62.300 0.009 0.000 1.105 175 V CB 0.991 32.817 31.823 0.006 0.000 0.938 175 V HN 0.832 nan 8.190 nan 0.000 0.482 176 E N 3.600 123.805 120.200 0.008 0.000 2.366 176 E HA 0.382 4.732 4.350 -0.000 0.000 0.266 176 E C 0.492 177.095 176.600 0.006 0.000 1.051 176 E CA -0.105 56.298 56.400 0.005 0.000 0.884 176 E CB 0.998 30.703 29.700 0.008 0.000 1.006 176 E HN 1.053 nan 8.360 nan 0.000 0.417 177 T N 0.131 114.688 114.554 0.004 0.000 2.902 177 T HA 0.531 4.881 4.350 -0.000 0.000 0.280 177 T C 1.072 175.779 174.700 0.012 0.000 0.992 177 T CA -0.019 62.087 62.100 0.010 0.000 1.015 177 T CB 1.529 70.404 68.868 0.013 0.000 1.044 177 T HN 0.697 nan 8.240 nan 0.000 0.520 178 G N 0.708 109.521 108.800 0.022 0.000 2.253 178 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.251 178 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.251 178 G C 0.235 175.147 174.900 0.020 0.000 0.998 178 G CA 0.423 45.537 45.100 0.024 0.000 0.621 178 G HN 1.841 nan 8.290 nan 0.000 0.524 179 S N -0.157 115.553 115.700 0.016 0.000 2.542 179 S HA 0.800 5.270 4.470 -0.000 0.000 0.293 179 S C 0.023 174.630 174.600 0.011 0.000 1.089 179 S CA -0.991 57.218 58.200 0.015 0.000 0.961 179 S CB 2.404 65.617 63.200 0.021 0.000 1.062 179 S HN 0.571 nan 8.310 nan 0.000 0.483 180 I N 1.847 122.422 120.570 0.008 0.000 2.836 180 I HA 0.242 4.412 4.170 -0.000 0.000 0.285 180 I C 0.105 176.230 176.117 0.014 0.000 1.174 180 I CA 0.147 61.451 61.300 0.007 0.000 1.405 180 I CB 0.982 38.985 38.000 0.006 0.000 1.385 180 I HN 0.684 nan 8.210 nan 0.000 0.594 181 T N 4.456 119.019 114.554 0.016 0.000 3.011 181 T HA 0.193 4.543 4.350 -0.000 0.000 0.303 181 T C -0.701 174.020 174.700 0.035 0.000 0.997 181 T CA -0.605 61.510 62.100 0.025 0.000 1.007 181 T CB 1.400 70.283 68.868 0.025 0.000 1.017 181 T HN 0.571 nan 8.240 nan 0.000 0.443 182 E N 3.924 124.153 120.200 0.049 0.000 2.156 182 E HA 0.496 4.846 4.350 -0.000 0.000 0.279 182 E C -1.034 175.639 176.600 0.122 0.000 0.965 182 E CA -0.641 55.804 56.400 0.076 0.000 0.789 182 E CB 0.739 30.481 29.700 0.069 0.000 1.098 182 E HN 0.495 nan 8.360 nan 0.000 0.397 183 L N 6.980 128.280 121.223 0.129 0.000 2.294 183 L HA 0.483 4.822 4.340 -0.000 0.000 0.283 183 L C -0.766 176.218 176.870 0.190 0.000 1.015 183 L CA -0.853 54.048 54.840 0.102 0.000 0.831 183 L CB 0.320 42.532 42.059 0.255 0.000 1.217 183 L HN 0.526 nan 8.230 nan 0.000 0.420 184 F N 1.105 121.007 119.950 -0.080 0.000 2.588 184 F HA 1.006 5.533 4.527 -0.000 0.000 0.314 184 F C 0.034 175.848 175.800 0.024 0.000 1.069 184 F CA -0.741 57.255 58.000 -0.006 0.000 0.931 184 F CB 2.197 41.175 39.000 -0.038 0.000 1.260 184 F HN 0.451 nan 8.300 nan 0.000 0.465 185 G N 0.823 109.733 108.800 0.183 0.000 2.328 185 G HA2 0.315 4.275 3.960 -0.000 0.000 0.295 185 G HA3 0.315 4.275 3.960 -0.000 0.000 0.295 185 G C -2.061 172.930 174.900 0.153 0.000 1.413 185 G CA -1.095 44.071 45.100 0.109 0.000 0.817 185 G HN 0.775 nan 8.290 nan 0.000 0.546 186 E N -0.801 119.470 120.200 0.118 0.000 2.371 186 E HA 0.458 4.808 4.350 -0.000 0.000 0.257 186 E C 0.941 177.596 176.600 0.091 0.000 1.134 186 E CA 0.129 56.587 56.400 0.097 0.000 0.919 186 E CB 0.605 30.349 29.700 0.073 0.000 1.025 186 E HN 0.841 nan 8.360 nan 0.000 0.438 187 F N 0.930 120.927 119.950 0.077 0.000 2.628 187 F HA -0.016 4.511 4.527 -0.000 0.000 0.362 187 F C 1.354 177.194 175.800 0.067 0.000 1.148 187 F CA 0.436 58.480 58.000 0.073 0.000 1.352 187 F CB -0.894 38.142 39.000 0.060 0.000 1.081 187 F HN 0.688 nan 8.300 nan 0.000 0.605 188 R N 0.625 121.167 120.500 0.069 0.000 3.333 188 R HA -0.152 4.188 4.340 -0.000 0.000 0.256 188 R C 0.695 177.027 176.300 0.054 0.000 1.010 188 R CA 0.882 57.017 56.100 0.059 0.000 0.680 188 R CB -2.404 27.922 30.300 0.043 0.000 1.102 188 R HN 1.091 nan 8.270 nan 0.000 0.440 189 T N -3.391 111.207 114.554 0.072 0.000 3.174 189 T HA 0.402 4.752 4.350 -0.000 0.000 0.269 189 T C 1.108 175.833 174.700 0.042 0.000 1.017 189 T CA 0.214 62.351 62.100 0.062 0.000 0.899 189 T CB 1.361 70.291 68.868 0.103 0.000 1.077 189 T HN 0.679 nan 8.240 nan 0.000 0.552 190 G N 1.756 110.584 108.800 0.047 0.000 2.142 190 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.225 190 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.225 190 G C 0.565 175.420 174.900 -0.075 0.000 1.015 190 G CA 0.324 45.451 45.100 0.045 0.000 0.716 190 G HN 0.546 nan 8.290 nan 0.000 0.508 191 K N 0.010 120.414 120.400 0.007 0.000 2.102 191 K HA 0.230 4.550 4.320 -0.000 0.000 0.208 191 K C 2.584 179.234 176.600 0.084 0.000 1.027 191 K CA 0.750 57.066 56.287 0.048 0.000 0.958 191 K CB -0.595 32.034 32.500 0.216 0.000 0.819 191 K HN 0.196 nan 8.250 nan 0.000 0.453 192 S N 1.327 117.112 115.700 0.143 0.000 2.426 192 S HA -0.290 4.180 4.470 -0.000 0.000 0.259 192 S C 2.080 176.874 174.600 0.324 0.000 1.096 192 S CA 1.945 60.286 58.200 0.235 0.000 1.219 192 S CB -0.378 62.974 63.200 0.253 0.000 1.124 192 S HN 0.234 nan 8.310 nan 0.000 0.436 193 Q N 0.562 120.486 119.800 0.207 0.000 2.133 193 Q HA -0.141 4.199 4.340 -0.000 0.000 0.208 193 Q C 2.289 178.369 176.000 0.134 0.000 0.991 193 Q CA 1.632 57.530 55.803 0.158 0.000 0.867 193 Q CB -0.922 27.838 28.738 0.038 0.000 0.911 193 Q HN 0.673 nan 8.270 nan 0.000 0.417 194 L N -0.061 121.160 121.223 -0.003 0.000 1.976 194 L HA -0.225 4.115 4.340 -0.000 0.000 0.209 194 L C 2.435 179.328 176.870 0.037 0.000 1.071 194 L CA 1.361 56.155 54.840 -0.077 0.000 0.746 194 L CB -0.415 41.509 42.059 -0.225 0.000 0.890 194 L HN 0.254 nan 8.230 nan 0.000 0.432 195 C N -0.047 119.290 119.300 0.062 0.000 2.304 195 C HA -0.335 4.125 4.460 -0.000 0.000 0.269 195 C C 2.418 177.468 174.990 0.101 0.000 1.136 195 C CA 1.640 60.680 59.018 0.036 0.000 1.796 195 C CB -1.720 26.008 27.740 -0.021 0.000 2.017 195 C HN 0.650 nan 8.230 nan 0.000 0.431 196 H N 0.177 119.376 119.070 0.214 0.000 2.261 196 H HA -0.170 4.386 4.556 -0.000 0.000 0.290 196 H C 2.244 177.640 175.328 0.115 0.000 1.081 196 H CA 2.464 58.638 56.048 0.211 0.000 1.196 196 H CB -1.141 28.707 29.762 0.143 0.000 1.350 196 H HN 0.460 nan 8.280 nan 0.000 0.498 197 T N 1.219 115.895 114.554 0.204 0.000 2.493 197 T HA -0.285 4.065 4.350 -0.000 0.000 0.256 197 T C 2.238 176.947 174.700 0.014 0.000 1.195 197 T CA 1.777 63.928 62.100 0.084 0.000 1.183 197 T CB -0.823 68.066 68.868 0.035 0.000 0.863 197 T HN 0.183 nan 8.240 nan 0.000 0.418 198 L N 0.719 121.939 121.223 -0.006 0.000 2.151 198 L HA -0.307 4.033 4.340 -0.000 0.000 0.219 198 L C 2.775 179.640 176.870 -0.007 0.000 1.083 198 L CA 1.557 56.380 54.840 -0.029 0.000 0.782 198 L CB -0.653 41.395 42.059 -0.018 0.000 0.891 198 L HN 0.390 nan 8.230 nan 0.000 0.439 199 A N -1.629 121.224 122.820 0.055 0.000 2.225 199 A HA -0.035 4.284 4.320 -0.000 0.000 0.215 199 A C 1.963 179.577 177.584 0.049 0.000 1.164 199 A CA 1.569 53.661 52.037 0.092 0.000 0.710 199 A CB -0.194 18.916 19.000 0.183 0.000 0.780 199 A HN 0.329 nan 8.150 nan 0.000 0.473 200 V N -1.606 118.305 119.914 -0.005 0.000 3.058 200 V HA -0.069 4.051 4.120 -0.000 0.000 0.233 200 V C 2.303 178.290 176.094 -0.179 0.000 1.255 200 V CA 1.395 63.660 62.300 -0.059 0.000 1.267 200 V CB -0.353 31.448 31.823 -0.035 0.000 1.049 200 V HN 0.623 nan 8.190 nan 0.000 0.486 201 T N -0.515 113.869 114.554 -0.284 0.000 3.118 201 T HA -0.195 4.154 4.350 -0.000 0.000 0.269 201 T C 1.632 176.217 174.700 -0.193 0.000 1.166 201 T CA 1.187 63.064 62.100 -0.372 0.000 1.073 201 T CB -1.321 67.300 68.868 -0.413 0.000 0.884 201 T HN 0.729 nan 8.240 nan 0.000 0.550 202 C N -0.016 119.213 119.300 -0.118 0.000 2.594 202 C HA 0.279 4.739 4.460 -0.000 0.000 0.265 202 C C 2.141 177.090 174.990 -0.068 0.000 1.351 202 C CA -0.424 58.552 59.018 -0.070 0.000 1.744 202 C CB -0.922 26.799 27.740 -0.032 0.000 1.890 202 C HN 0.563 nan 8.230 nan 0.000 0.551 203 Q N 0.655 120.406 119.800 -0.082 0.000 2.356 203 Q HA 0.308 4.648 4.340 -0.000 0.000 0.205 203 Q C 0.290 176.248 176.000 -0.070 0.000 0.901 203 Q CA -0.112 55.647 55.803 -0.073 0.000 0.938 203 Q CB 0.377 29.077 28.738 -0.064 0.000 1.081 203 Q HN 0.521 nan 8.270 nan 0.000 0.517 204 I N 2.397 122.909 120.570 -0.097 0.000 2.836 204 I HA 0.095 4.265 4.170 -0.000 0.000 0.285 204 I C -2.134 173.955 176.117 -0.045 0.000 1.174 204 I CA -2.831 58.422 61.300 -0.078 0.000 1.405 204 I CB -0.235 37.674 38.000 -0.152 0.000 1.385 204 I HN -0.166 nan 8.210 nan 0.000 0.594 205 P HA 0.123 nan 4.420 nan 0.000 0.267 205 P C 0.986 178.280 177.300 -0.010 0.000 1.209 205 P CA -0.095 62.999 63.100 -0.011 0.000 0.763 205 P CB 0.471 32.173 31.700 0.003 0.000 0.816 206 L N 2.472 123.687 121.223 -0.012 0.000 2.151 206 L HA -0.291 4.049 4.340 -0.000 0.000 0.215 206 L C 1.940 178.807 176.870 -0.005 0.000 1.084 206 L CA 1.771 56.604 54.840 -0.011 0.000 0.764 206 L CB -0.830 41.224 42.059 -0.010 0.000 0.891 206 L HN 0.509 nan 8.230 nan 0.000 0.435 207 D N 0.319 120.719 120.400 0.001 0.000 2.144 207 D HA -0.195 4.445 4.640 -0.000 0.000 0.200 207 D C 2.084 178.392 176.300 0.013 0.000 0.978 207 D CA 1.400 55.403 54.000 0.006 0.000 0.833 207 D CB -0.317 40.487 40.800 0.008 0.000 0.961 207 D HN 0.453 nan 8.370 nan 0.000 0.470 208 I N -0.158 120.424 120.570 0.020 0.000 2.406 208 I HA 0.101 4.271 4.170 -0.000 0.000 0.249 208 I C 2.214 178.350 176.117 0.031 0.000 1.122 208 I CA 1.407 62.730 61.300 0.038 0.000 1.431 208 I CB 0.057 38.099 38.000 0.070 0.000 1.087 208 I HN 0.320 nan 8.210 nan 0.000 0.424 209 G N -0.549 108.254 108.800 0.006 0.000 3.845 209 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.198 209 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.198 209 G C 0.671 175.547 174.900 -0.040 0.000 0.890 209 G CA -0.065 45.029 45.100 -0.010 0.000 0.885 209 G HN 0.444 nan 8.290 nan 0.000 0.407 210 G N -0.225 108.542 108.800 -0.056 0.000 2.489 210 G HA2 0.479 4.439 3.960 -0.000 0.000 0.271 210 G HA3 0.479 4.439 3.960 -0.000 0.000 0.271 210 G C 1.060 175.932 174.900 -0.048 0.000 1.427 210 G CA 0.505 45.561 45.100 -0.073 0.000 1.057 210 G HN 1.165 nan 8.290 nan 0.000 0.532 211 G N -2.337 106.434 108.800 -0.048 0.000 3.146 211 G HA2 0.337 4.297 3.960 -0.000 0.000 0.238 211 G HA3 0.337 4.297 3.960 -0.000 0.000 0.238 211 G C 0.439 175.321 174.900 -0.030 0.000 1.022 211 G CA 0.724 45.806 45.100 -0.030 0.000 0.880 211 G HN 0.676 nan 8.290 nan 0.000 0.533 212 E N -1.007 119.168 120.200 -0.041 0.000 3.426 212 E HA -0.187 4.163 4.350 -0.000 0.000 0.291 212 E C 1.031 177.596 176.600 -0.058 0.000 0.898 212 E CA 0.343 56.717 56.400 -0.044 0.000 0.970 212 E CB -1.184 28.497 29.700 -0.031 0.000 1.489 212 E HN 0.530 nan 8.360 nan 0.000 0.461 213 G N 0.022 108.785 108.800 -0.062 0.000 2.509 213 G HA2 0.480 4.440 3.960 -0.000 0.000 0.328 213 G HA3 0.480 4.440 3.960 -0.000 0.000 0.328 213 G C -0.002 174.809 174.900 -0.149 0.000 1.194 213 G CA -0.680 44.361 45.100 -0.097 0.000 0.967 213 G HN -0.099 nan 8.290 nan 0.000 0.488 214 K N -1.557 118.652 120.400 -0.317 0.000 2.614 214 K HA 0.399 4.719 4.320 -0.000 0.000 0.275 214 K C -0.536 175.997 176.600 -0.112 0.000 1.055 214 K CA -0.013 56.038 56.287 -0.395 0.000 0.961 214 K CB 0.572 32.459 32.500 -1.021 0.000 1.220 214 K HN 0.459 nan 8.250 nan 0.000 0.491 215 C N 0.870 120.210 119.300 0.068 0.000 2.752 215 C HA 0.437 4.897 4.460 -0.000 0.000 0.360 215 C C -1.433 173.749 174.990 0.320 0.000 1.081 215 C CA -0.920 58.249 59.018 0.252 0.000 1.272 215 C CB 0.122 27.933 27.740 0.119 0.000 1.754 215 C HN 0.640 nan 8.230 nan 0.000 0.483 216 L N 5.904 127.246 121.223 0.199 0.000 2.264 216 L HA 0.612 4.952 4.340 -0.000 0.000 0.289 216 L C -1.142 175.732 176.870 0.007 0.000 1.044 216 L CA -0.040 54.806 54.840 0.010 0.000 0.807 216 L CB 0.889 42.815 42.059 -0.221 0.000 1.192 216 L HN 0.782 nan 8.230 nan 0.000 0.425 217 Y N 5.889 126.107 120.300 -0.137 0.000 2.326 217 Y HA 0.569 5.119 4.550 0.000 0.000 0.329 217 Y C -0.863 174.868 175.900 -0.282 0.000 0.973 217 Y CA -0.865 57.113 58.100 -0.203 0.000 1.162 217 Y CB 1.143 39.434 38.460 -0.282 0.000 1.147 217 Y HN 0.440 nan 8.280 nan 0.000 0.456 218 I N 5.662 126.120 120.570 -0.187 0.000 2.339 218 I HA 0.229 4.399 4.170 -0.000 0.000 0.290 218 I C -1.076 174.938 176.117 -0.171 0.000 0.994 218 I CA -0.543 60.633 61.300 -0.208 0.000 1.191 218 I CB 1.439 39.335 38.000 -0.172 0.000 1.343 218 I HN 0.589 nan 8.210 nan 0.000 0.458 219 D N 3.646 123.947 120.400 -0.166 0.000 2.492 219 D HA 0.256 4.896 4.640 -0.000 0.000 0.248 219 D C 0.806 177.052 176.300 -0.091 0.000 1.101 219 D CA -0.451 53.543 54.000 -0.010 0.000 0.840 219 D CB 1.586 42.523 40.800 0.230 0.000 1.209 219 D HN 0.608 nan 8.370 nan 0.000 0.524 220 T N 0.832 115.357 114.554 -0.049 0.000 2.953 220 T HA -0.018 4.332 4.350 -0.000 0.000 0.247 220 T C 1.308 175.993 174.700 -0.024 0.000 1.029 220 T CA 0.261 62.322 62.100 -0.064 0.000 1.144 220 T CB -0.127 68.712 68.868 -0.048 0.000 0.870 220 T HN 0.277 nan 8.240 nan 0.000 0.446 221 E N 2.148 122.367 120.200 0.032 0.000 2.001 221 E HA 0.106 4.456 4.350 -0.000 0.000 0.195 221 E C 1.943 178.586 176.600 0.072 0.000 1.002 221 E CA 1.579 58.015 56.400 0.060 0.000 0.819 221 E CB -0.798 28.956 29.700 0.090 0.000 0.769 221 E HN 0.764 nan 8.360 nan 0.000 0.454 222 G N 0.219 109.092 108.800 0.122 0.000 2.276 222 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.177 222 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.177 222 G C 0.655 175.657 174.900 0.170 0.000 1.017 222 G CA 0.470 45.654 45.100 0.140 0.000 0.750 222 G HN 0.297 nan 8.290 nan 0.000 0.506 223 T N -1.607 113.069 114.554 0.203 0.000 3.273 223 T HA 0.539 4.889 4.350 -0.000 0.000 0.254 223 T C 0.118 174.951 174.700 0.223 0.000 1.002 223 T CA -0.499 61.708 62.100 0.179 0.000 0.913 223 T CB -0.163 68.812 68.868 0.179 0.000 1.056 223 T HN 0.573 nan 8.240 nan 0.000 0.576 224 F N 3.237 123.251 119.950 0.106 0.000 2.361 224 F HA 0.615 5.142 4.527 -0.000 0.000 0.364 224 F C -0.528 175.192 175.800 -0.134 0.000 1.117 224 F CA -1.459 56.551 58.000 0.017 0.000 1.071 224 F CB 0.719 39.713 39.000 -0.011 0.000 1.188 224 F HN -0.111 nan 8.300 nan 0.000 0.464 225 R N 7.402 127.412 120.500 -0.817 0.000 2.337 225 R HA 0.327 4.667 4.340 -0.000 0.000 0.319 225 R C -2.234 173.535 176.300 -0.886 0.000 0.954 225 R CA -2.550 53.143 56.100 -0.677 0.000 0.840 225 R CB 0.861 30.958 30.300 -0.339 0.000 1.164 225 R HN 0.384 nan 8.270 nan 0.000 0.472 226 P HA -0.119 nan 4.420 nan 0.000 0.214 226 P C 1.123 178.249 177.300 -0.289 0.000 1.162 226 P CA 0.707 63.512 63.100 -0.492 0.000 0.874 226 P CB 0.213 31.777 31.700 -0.225 0.000 0.784 227 V N 0.203 119.982 119.914 -0.226 0.000 2.310 227 V HA -0.353 3.767 4.120 -0.000 0.000 0.263 227 V C 2.200 178.210 176.094 -0.140 0.000 1.108 227 V CA 2.327 64.536 62.300 -0.151 0.000 1.104 227 V CB -1.550 30.189 31.823 -0.140 0.000 0.736 227 V HN 0.128 nan 8.190 nan 0.000 0.456 228 R N -0.584 119.800 120.500 -0.193 0.000 2.346 228 R HA 0.151 4.491 4.340 -0.000 0.000 0.208 228 R C 1.682 177.918 176.300 -0.106 0.000 1.052 228 R CA 0.296 56.296 56.100 -0.166 0.000 1.116 228 R CB -0.172 29.981 30.300 -0.244 0.000 1.003 228 R HN 0.577 nan 8.270 nan 0.000 0.482 229 L N -1.143 120.042 121.223 -0.062 0.000 2.425 229 L HA -0.013 4.327 4.340 -0.000 0.000 0.215 229 L C 2.175 179.059 176.870 0.023 0.000 1.065 229 L CA 0.183 55.034 54.840 0.020 0.000 0.842 229 L CB -0.157 41.937 42.059 0.058 0.000 1.033 229 L HN 0.079 nan 8.230 nan 0.000 0.474 230 V N -2.251 117.662 119.914 -0.002 0.000 2.220 230 V HA -0.327 3.793 4.120 -0.000 0.000 0.250 230 V C 2.419 178.525 176.094 0.019 0.000 1.056 230 V CA 2.356 64.660 62.300 0.008 0.000 1.016 230 V CB -1.480 30.338 31.823 -0.010 0.000 0.639 230 V HN 0.412 nan 8.190 nan 0.000 0.446 231 S N 1.174 116.876 115.700 0.004 0.000 2.409 231 S HA -0.228 4.242 4.470 -0.000 0.000 0.237 231 S C 1.807 176.428 174.600 0.036 0.000 1.060 231 S CA 2.504 60.709 58.200 0.009 0.000 1.052 231 S CB -0.772 62.424 63.200 -0.006 0.000 0.871 231 S HN 0.701 nan 8.310 nan 0.000 0.465 232 I N 1.298 121.905 120.570 0.061 0.000 2.296 232 I HA -0.051 4.119 4.170 -0.000 0.000 0.242 232 I C 2.820 179.050 176.117 0.188 0.000 1.087 232 I CA 0.790 62.164 61.300 0.124 0.000 1.393 232 I CB -0.740 37.337 38.000 0.128 0.000 1.093 232 I HN 0.283 nan 8.210 nan 0.000 0.421 233 A N 0.668 123.570 122.820 0.136 0.000 1.884 233 A HA -0.327 3.993 4.320 -0.000 0.000 0.219 233 A C 2.258 179.923 177.584 0.136 0.000 1.197 233 A CA 2.081 54.200 52.037 0.137 0.000 0.637 233 A CB -0.920 18.124 19.000 0.074 0.000 0.827 233 A HN 0.476 nan 8.150 nan 0.000 0.450 234 Q N -1.318 118.528 119.800 0.077 0.000 2.077 234 Q HA -0.252 4.088 4.340 -0.000 0.000 0.206 234 Q C 2.376 178.389 176.000 0.020 0.000 0.989 234 Q CA 1.841 57.669 55.803 0.043 0.000 0.853 234 Q CB -0.243 28.506 28.738 0.018 0.000 0.907 234 Q HN 0.678 nan 8.270 nan 0.000 0.418 235 R N -0.345 120.157 120.500 0.002 0.000 2.154 235 R HA -0.175 4.165 4.340 -0.000 0.000 0.248 235 R C 0.806 176.912 176.300 -0.323 0.000 1.155 235 R CA 1.354 57.357 56.100 -0.162 0.000 0.979 235 R CB -0.009 30.168 30.300 -0.205 0.000 0.869 235 R HN 0.217 nan 8.270 nan 0.000 0.452 236 F N -0.538 119.411 119.950 -0.002 0.000 2.639 236 F HA 0.330 4.857 4.527 -0.000 0.000 0.302 236 F C 0.677 176.476 175.800 -0.003 0.000 1.097 236 F CA 0.352 58.350 58.000 -0.003 0.000 1.294 236 F CB 1.185 40.182 39.000 -0.004 0.000 1.027 236 F HN 0.126 nan 8.300 nan 0.000 0.550 237 G N 2.180 111.046 108.800 0.110 0.000 2.587 237 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.245 237 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.245 237 G C -0.965 173.977 174.900 0.069 0.000 0.959 237 G CA -0.429 44.710 45.100 0.065 0.000 1.268 237 G HN 0.295 nan 8.290 nan 0.000 0.448 238 L N 2.078 123.335 121.223 0.056 0.000 2.588 238 L HA 0.272 4.612 4.340 -0.000 0.000 0.263 238 L C -0.556 176.331 176.870 0.027 0.000 0.935 238 L CA -1.230 53.634 54.840 0.041 0.000 0.891 238 L CB 1.868 43.957 42.059 0.051 0.000 1.318 238 L HN 0.338 nan 8.230 nan 0.000 0.409 239 D N 4.670 125.080 120.400 0.016 0.000 2.389 239 D HA 0.031 4.670 4.640 -0.000 0.000 0.263 239 D C -1.698 174.609 176.300 0.012 0.000 1.255 239 D CA -0.872 53.135 54.000 0.011 0.000 0.914 239 D CB 1.430 42.233 40.800 0.005 0.000 1.116 239 D HN 0.225 nan 8.370 nan 0.000 0.502 240 P HA -0.194 nan 4.420 nan 0.000 0.208 240 P C 1.095 178.399 177.300 0.008 0.000 1.189 240 P CA 1.088 64.196 63.100 0.012 0.000 0.931 240 P CB 0.060 31.764 31.700 0.008 0.000 0.783 241 D N -1.135 119.267 120.400 0.003 0.000 2.421 241 D HA -0.223 4.417 4.640 -0.000 0.000 0.223 241 D C 1.193 177.495 176.300 0.003 0.000 0.979 241 D CA 1.073 55.074 54.000 0.002 0.000 0.959 241 D CB -0.674 40.126 40.800 -0.000 0.000 0.874 241 D HN 0.271 nan 8.370 nan 0.000 0.513 242 D N 0.198 120.600 120.400 0.004 0.000 2.463 242 D HA 0.072 4.712 4.640 -0.000 0.000 0.237 242 D C 1.994 178.294 176.300 -0.002 0.000 1.013 242 D CA 0.828 54.828 54.000 -0.000 0.000 0.910 242 D CB 0.194 40.993 40.800 -0.001 0.000 1.080 242 D HN 0.132 nan 8.370 nan 0.000 0.498 243 A N 1.603 124.426 122.820 0.004 0.000 1.902 243 A HA -0.085 4.235 4.320 -0.000 0.000 0.217 243 A C 2.557 180.150 177.584 0.014 0.000 1.181 243 A CA 1.070 53.110 52.037 0.006 0.000 0.623 243 A CB -0.849 18.162 19.000 0.018 0.000 0.818 243 A HN 0.339 nan 8.150 nan 0.000 0.443 244 L N -0.294 120.942 121.223 0.021 0.000 2.012 244 L HA -0.209 4.130 4.340 -0.000 0.000 0.210 244 L C 2.280 179.166 176.870 0.027 0.000 1.073 244 L CA 1.468 56.327 54.840 0.032 0.000 0.748 244 L CB -0.827 41.247 42.059 0.024 0.000 0.891 244 L HN 0.438 nan 8.230 nan 0.000 0.431 245 N N 0.574 119.282 118.700 0.014 0.000 2.651 245 N HA -0.171 4.569 4.740 -0.000 0.000 0.193 245 N C 0.768 176.276 175.510 -0.003 0.000 1.149 245 N CA 0.757 53.812 53.050 0.010 0.000 0.933 245 N CB -0.164 38.324 38.487 0.002 0.000 0.974 245 N HN 0.273 nan 8.380 nan 0.000 0.448 246 N N -0.345 118.350 118.700 -0.007 0.000 2.328 246 N HA 0.163 4.903 4.740 -0.000 0.000 0.247 246 N C -1.622 173.875 175.510 -0.022 0.000 1.165 246 N CA -0.030 52.995 53.050 -0.042 0.000 0.873 246 N CB 0.612 39.069 38.487 -0.050 0.000 1.125 246 N HN -0.211 nan 8.380 nan 0.000 0.513 247 V N 0.545 120.478 119.914 0.031 0.000 2.610 247 V HA 0.605 4.725 4.120 -0.000 0.000 0.298 247 V C -0.687 175.476 176.094 0.115 0.000 1.067 247 V CA -1.310 61.038 62.300 0.081 0.000 0.894 247 V CB 1.512 33.380 31.823 0.074 0.000 1.015 247 V HN 0.170 nan 8.190 nan 0.000 0.432 248 A N 4.765 127.684 122.820 0.165 0.000 2.269 248 A HA 0.700 5.020 4.320 -0.000 0.000 0.302 248 A C -1.088 176.561 177.584 0.107 0.000 1.266 248 A CA -0.181 51.941 52.037 0.140 0.000 0.894 248 A CB 0.141 19.228 19.000 0.146 0.000 1.147 248 A HN 0.913 nan 8.150 nan 0.000 0.537 249 Y N 2.504 122.774 120.300 -0.049 0.000 2.360 249 Y HA 0.581 5.131 4.550 0.000 0.000 0.337 249 Y C -0.045 175.814 175.900 -0.067 0.000 1.039 249 Y CA -0.615 57.413 58.100 -0.120 0.000 1.109 249 Y CB 1.511 39.872 38.460 -0.166 0.000 1.201 249 Y HN 0.853 nan 8.280 nan 0.000 0.458 250 A N 6.002 128.336 122.820 -0.809 0.000 2.381 250 A HA 0.670 4.990 4.320 -0.000 0.000 0.299 250 A C -1.538 175.524 177.584 -0.870 0.000 1.049 250 A CA -0.900 50.749 52.037 -0.647 0.000 0.715 250 A CB 1.069 19.849 19.000 -0.366 0.000 1.222 250 A HN 0.715 nan 8.150 nan 0.000 0.428 251 R N 2.251 122.365 120.500 -0.644 0.000 2.229 251 R HA 0.668 5.008 4.340 -0.000 0.000 0.332 251 R C -0.370 175.642 176.300 -0.480 0.000 0.989 251 R CA 0.174 55.942 56.100 -0.553 0.000 0.842 251 R CB 0.880 30.921 30.300 -0.432 0.000 1.119 251 R HN 0.956 nan 8.270 nan 0.000 0.456 252 A N 4.897 127.468 122.820 -0.416 0.000 2.269 252 A HA 0.324 4.644 4.320 -0.000 0.000 0.302 252 A C -0.610 176.911 177.584 -0.106 0.000 1.266 252 A CA -0.521 51.360 52.037 -0.261 0.000 0.894 252 A CB 0.085 18.945 19.000 -0.235 0.000 1.147 252 A HN 0.926 nan 8.150 nan 0.000 0.537 253 Y N 1.623 122.073 120.300 0.249 0.000 2.510 253 Y HA 0.089 4.639 4.550 -0.000 0.000 0.273 253 Y C 0.882 176.842 175.900 0.101 0.000 1.119 253 Y CA 0.786 58.972 58.100 0.143 0.000 1.286 253 Y CB 0.256 38.787 38.460 0.119 0.000 1.061 253 Y HN 0.865 nan 8.280 nan 0.000 0.542 254 N N -1.602 117.250 118.700 0.254 0.000 2.371 254 N HA 0.402 5.142 4.740 -0.000 0.000 0.280 254 N C 0.239 175.798 175.510 0.081 0.000 1.084 254 N CA -0.094 53.031 53.050 0.125 0.000 0.892 254 N CB 1.132 39.673 38.487 0.091 0.000 1.653 254 N HN -0.056 nan 8.380 nan 0.000 0.480 255 A N 1.032 123.831 122.820 -0.034 0.000 2.009 255 A HA -0.311 4.009 4.320 -0.000 0.000 0.222 255 A C 1.577 179.072 177.584 -0.148 0.000 1.175 255 A CA 2.103 54.051 52.037 -0.149 0.000 0.651 255 A CB -0.936 17.660 19.000 -0.674 0.000 0.815 255 A HN 0.894 nan 8.150 nan 0.000 0.459 256 D N -1.521 118.822 120.400 -0.095 0.000 2.098 256 D HA -0.227 4.413 4.640 -0.000 0.000 0.207 256 D C 1.686 178.087 176.300 0.169 0.000 0.979 256 D CA 1.483 55.502 54.000 0.033 0.000 0.878 256 D CB -0.635 40.190 40.800 0.042 0.000 1.028 256 D HN 0.669 nan 8.370 nan 0.000 0.452 257 H N 0.419 119.524 119.070 0.058 0.000 2.330 257 H HA -0.275 4.281 4.556 -0.000 0.000 0.278 257 H C 2.172 177.559 175.328 0.100 0.000 1.141 257 H CA 2.153 58.248 56.048 0.078 0.000 1.145 257 H CB -0.110 29.706 29.762 0.090 0.000 1.363 257 H HN 0.304 nan 8.280 nan 0.000 0.468 258 Q N -0.314 119.566 119.800 0.134 0.000 2.389 258 Q HA -0.188 4.152 4.340 -0.000 0.000 0.213 258 Q C 1.847 178.003 176.000 0.260 0.000 0.989 258 Q CA 1.446 57.319 55.803 0.116 0.000 0.891 258 Q CB 0.081 28.921 28.738 0.170 0.000 0.923 258 Q HN 0.439 nan 8.270 nan 0.000 0.455 259 L N -1.194 120.176 121.223 0.245 0.000 2.445 259 L HA 0.128 4.468 4.340 -0.000 0.000 0.207 259 L C 1.966 178.899 176.870 0.105 0.000 1.053 259 L CA 0.787 55.745 54.840 0.196 0.000 0.841 259 L CB -0.087 42.143 42.059 0.284 0.000 1.074 259 L HN -0.083 nan 8.230 nan 0.000 0.479 260 R N -0.534 120.051 120.500 0.143 0.000 2.133 260 R HA -0.186 4.154 4.340 -0.000 0.000 0.247 260 R C 2.101 178.448 176.300 0.078 0.000 1.151 260 R CA 1.857 58.033 56.100 0.127 0.000 0.971 260 R CB -0.470 29.949 30.300 0.197 0.000 0.866 260 R HN 0.335 nan 8.270 nan 0.000 0.447 261 L N 0.278 121.521 121.223 0.032 0.000 1.976 261 L HA -0.234 4.106 4.340 -0.000 0.000 0.209 261 L C 2.387 179.208 176.870 -0.082 0.000 1.071 261 L CA 1.326 56.132 54.840 -0.057 0.000 0.746 261 L CB -0.603 41.355 42.059 -0.169 0.000 0.890 261 L HN 0.248 nan 8.230 nan 0.000 0.432 262 L N 0.006 121.173 121.223 -0.094 0.000 2.085 262 L HA -0.362 3.978 4.340 -0.000 0.000 0.218 262 L C 2.239 179.039 176.870 -0.116 0.000 1.080 262 L CA 2.032 56.787 54.840 -0.142 0.000 0.776 262 L CB -0.732 41.209 42.059 -0.197 0.000 0.891 262 L HN 0.481 nan 8.230 nan 0.000 0.437 263 D N -0.159 120.206 120.400 -0.059 0.000 2.095 263 D HA -0.214 4.426 4.640 -0.000 0.000 0.192 263 D C 2.083 178.325 176.300 -0.097 0.000 0.990 263 D CA 1.606 55.589 54.000 -0.028 0.000 0.836 263 D CB -0.060 40.764 40.800 0.040 0.000 0.979 263 D HN 0.237 nan 8.370 nan 0.000 0.447 264 A N -0.133 122.648 122.820 -0.066 0.000 2.159 264 A HA -0.081 4.239 4.320 -0.000 0.000 0.222 264 A C 2.116 179.600 177.584 -0.168 0.000 1.163 264 A CA 2.161 54.145 52.037 -0.088 0.000 0.664 264 A CB -0.945 18.034 19.000 -0.034 0.000 0.803 264 A HN 0.428 nan 8.150 nan 0.000 0.470 265 A N -1.794 120.898 122.820 -0.214 0.000 2.308 265 A HA 0.625 4.945 4.320 -0.000 0.000 0.217 265 A C 1.931 179.273 177.584 -0.404 0.000 1.216 265 A CA 1.024 52.871 52.037 -0.317 0.000 0.864 265 A CB -0.310 18.495 19.000 -0.325 0.000 0.902 265 A HN 0.830 nan 8.150 nan 0.000 0.499 266 A N -0.709 121.899 122.820 -0.355 0.000 1.924 266 A HA 0.067 4.387 4.320 -0.000 0.000 0.211 266 A C 1.972 179.277 177.584 -0.465 0.000 1.198 266 A CA 1.349 53.181 52.037 -0.342 0.000 0.657 266 A CB -0.355 18.544 19.000 -0.167 0.000 0.852 266 A HN 0.407 nan 8.150 nan 0.000 0.454 267 Q N -0.152 119.261 119.800 -0.645 0.000 2.248 267 Q HA -0.151 4.189 4.340 -0.000 0.000 0.208 267 Q C 1.767 177.643 176.000 -0.205 0.000 0.984 267 Q CA 2.191 57.728 55.803 -0.443 0.000 0.875 267 Q CB -0.511 28.096 28.738 -0.219 0.000 0.910 267 Q HN 0.732 nan 8.270 nan 0.000 0.433 268 M N -1.689 117.757 119.600 -0.257 0.000 2.257 268 M HA 0.046 4.526 4.480 -0.000 0.000 0.260 268 M C 1.895 178.102 176.300 -0.155 0.000 1.102 268 M CA 0.925 56.127 55.300 -0.164 0.000 1.169 268 M CB -0.141 32.330 32.600 -0.215 0.000 1.323 268 M HN 0.153 nan 8.290 nan 0.000 0.447 269 M N 0.086 119.379 119.600 -0.511 0.000 2.703 269 M HA -0.146 4.334 4.480 -0.000 0.000 0.253 269 M C 2.092 178.144 176.300 -0.414 0.000 1.060 269 M CA 0.959 55.870 55.300 -0.649 0.000 1.059 269 M CB -0.626 31.025 32.600 -1.582 0.000 1.399 269 M HN 0.354 nan 8.290 nan 0.000 0.526 270 S N 0.668 116.293 115.700 -0.126 0.000 2.355 270 S HA -0.075 4.395 4.470 -0.000 0.000 0.216 270 S C 1.688 176.357 174.600 0.115 0.000 1.037 270 S CA 0.638 58.932 58.200 0.157 0.000 0.955 270 S CB 0.036 63.332 63.200 0.160 0.000 0.877 270 S HN 0.498 nan 8.310 nan 0.000 0.488 271 E N 1.180 121.421 120.200 0.070 0.000 2.005 271 E HA -0.044 4.306 4.350 -0.000 0.000 0.198 271 E C 1.276 177.916 176.600 0.066 0.000 1.010 271 E CA 1.099 57.540 56.400 0.068 0.000 0.825 271 E CB -0.600 29.133 29.700 0.056 0.000 0.769 271 E HN 0.430 nan 8.360 nan 0.000 0.456 272 S N -0.374 115.374 115.700 0.080 0.000 2.766 272 S HA 0.391 4.861 4.470 -0.000 0.000 0.307 272 S C -0.446 174.189 174.600 0.058 0.000 1.121 272 S CA -0.830 57.389 58.200 0.033 0.000 0.980 272 S CB 1.530 64.707 63.200 -0.039 0.000 1.159 272 S HN 0.143 nan 8.310 nan 0.000 0.546 273 R N 1.366 121.842 120.500 -0.041 0.000 2.215 273 R HA 0.426 4.766 4.340 -0.000 0.000 0.336 273 R C -1.644 174.590 176.300 -0.109 0.000 0.996 273 R CA -0.279 55.821 56.100 0.001 0.000 0.847 273 R CB -0.021 30.272 30.300 -0.011 0.000 1.127 273 R HN 0.476 nan 8.270 nan 0.000 0.465 274 F N 2.131 122.024 119.950 -0.095 0.000 2.425 274 F HA 0.380 4.907 4.527 -0.000 0.000 0.331 274 F C 1.467 177.236 175.800 -0.052 0.000 1.085 274 F CA -0.005 57.941 58.000 -0.090 0.000 1.028 274 F CB 2.081 40.996 39.000 -0.142 0.000 1.177 274 F HN 0.747 nan 8.300 nan 0.000 0.487 275 S N 2.114 117.889 115.700 0.125 0.000 2.483 275 S HA 0.444 4.914 4.470 -0.000 0.000 0.221 275 S C 0.054 174.693 174.600 0.063 0.000 1.030 275 S CA 0.256 58.495 58.200 0.065 0.000 0.925 275 S CB 0.153 63.359 63.200 0.010 0.000 0.795 275 S HN 0.582 nan 8.310 nan 0.000 0.511 276 L N -0.041 121.231 121.223 0.082 0.000 2.612 276 L HA 0.671 5.011 4.340 -0.000 0.000 0.256 276 L C -2.196 174.685 176.870 0.018 0.000 0.949 276 L CA -0.804 54.059 54.840 0.038 0.000 0.867 276 L CB 1.699 43.768 42.059 0.016 0.000 1.417 276 L HN 0.119 nan 8.230 nan 0.000 0.414 277 I N 3.584 124.133 120.570 -0.034 0.000 2.648 277 I HA 0.683 4.853 4.170 -0.000 0.000 0.304 277 I C -1.019 175.032 176.117 -0.110 0.000 1.009 277 I CA -1.102 60.148 61.300 -0.083 0.000 1.114 277 I CB 2.202 40.138 38.000 -0.107 0.000 1.293 277 I HN 0.357 nan 8.210 nan 0.000 0.449 278 V N 5.616 125.418 119.914 -0.186 0.000 2.610 278 V HA 0.319 4.439 4.120 -0.000 0.000 0.298 278 V C -0.618 175.261 176.094 -0.357 0.000 1.067 278 V CA -0.569 61.553 62.300 -0.297 0.000 0.894 278 V CB 2.229 33.754 31.823 -0.497 0.000 1.015 278 V HN 0.374 nan 8.190 nan 0.000 0.432 279 V N 3.640 123.423 119.914 -0.219 0.000 2.448 279 V HA 0.627 4.747 4.120 -0.000 0.000 0.295 279 V C -0.767 175.218 176.094 -0.182 0.000 1.025 279 V CA -0.413 61.786 62.300 -0.168 0.000 0.859 279 V CB 1.943 33.745 31.823 -0.035 0.000 0.988 279 V HN 1.016 nan 8.190 nan 0.000 0.431 280 D N 3.016 123.300 120.400 -0.194 0.000 2.476 280 D HA 0.429 5.069 4.640 -0.000 0.000 0.251 280 D C -0.885 175.389 176.300 -0.043 0.000 1.291 280 D CA -0.029 53.903 54.000 -0.114 0.000 0.939 280 D CB 1.909 42.639 40.800 -0.115 0.000 1.221 280 D HN 0.489 nan 8.370 nan 0.000 0.567 281 S N 2.925 118.599 115.700 -0.044 0.000 2.482 281 S HA 0.346 4.816 4.470 -0.000 0.000 0.303 281 S C 1.056 175.565 174.600 -0.151 0.000 1.091 281 S CA -0.772 57.385 58.200 -0.071 0.000 1.057 281 S CB 1.616 64.802 63.200 -0.024 0.000 1.031 281 S HN 0.289 nan 8.310 nan 0.000 0.485 282 V N 4.375 124.162 119.914 -0.212 0.000 2.287 282 V HA -0.251 3.869 4.120 -0.000 0.000 0.248 282 V C 3.030 178.814 176.094 -0.517 0.000 1.053 282 V CA 3.138 65.189 62.300 -0.414 0.000 1.027 282 V CB -1.016 30.572 31.823 -0.391 0.000 0.646 282 V HN 0.975 nan 8.190 nan 0.000 0.447 283 M N -0.901 118.490 119.600 -0.348 0.000 2.123 283 M HA 0.153 4.633 4.480 -0.000 0.000 0.263 283 M C 2.305 178.512 176.300 -0.155 0.000 1.069 283 M CA 2.368 57.474 55.300 -0.323 0.000 1.133 283 M CB -1.862 30.627 32.600 -0.185 0.000 1.356 283 M HN 0.486 nan 8.290 nan 0.000 0.415 284 A N -0.057 122.714 122.820 -0.081 0.000 2.076 284 A HA 0.089 4.408 4.320 -0.000 0.000 0.220 284 A C 2.152 179.763 177.584 0.045 0.000 1.160 284 A CA 1.666 53.701 52.037 -0.003 0.000 0.653 284 A CB -0.849 18.155 19.000 0.006 0.000 0.801 284 A HN 0.951 nan 8.150 nan 0.000 0.455 285 L N -1.832 119.423 121.223 0.053 0.000 2.549 285 L HA -0.007 4.332 4.340 -0.000 0.000 0.229 285 L C 1.366 178.388 176.870 0.253 0.000 1.158 285 L CA 1.342 56.261 54.840 0.132 0.000 0.842 285 L CB -0.591 41.528 42.059 0.100 0.000 0.952 285 L HN 0.451 nan 8.230 nan 0.000 0.452 286 Y N -0.582 119.659 120.300 -0.098 0.000 2.478 286 Y HA 0.346 4.896 4.550 -0.000 0.000 0.261 286 Y C 1.893 177.761 175.900 -0.053 0.000 1.127 286 Y CA 0.226 58.272 58.100 -0.091 0.000 1.288 286 Y CB -0.807 37.591 38.460 -0.104 0.000 1.084 286 Y HN 0.155 nan 8.280 nan 0.000 0.530 296 L N 0.678 121.908 121.223 0.012 0.000 4.388 296 L HA -0.444 3.896 4.340 -0.000 0.000 0.053 296 L C 2.341 179.230 176.870 0.033 0.000 3.298 296 L CA 4.979 59.833 54.840 0.022 0.000 1.541 296 L CB -2.074 39.997 42.059 0.020 0.000 2.928 296 L HN 1.831 nan 8.230 nan 0.000 0.783 297 S N -1.324 114.395 115.700 0.032 0.000 2.231 297 S HA -0.448 4.022 4.470 -0.000 0.000 0.510 297 S C 1.766 176.396 174.600 0.050 0.000 0.966 297 S CA 3.870 62.092 58.200 0.036 0.000 3.134 297 S CB -1.987 61.229 63.200 0.026 0.000 2.216 297 S HN 1.932 nan 8.310 nan 0.000 0.542 298 A N 2.910 125.756 122.820 0.043 0.000 1.882 298 A HA -0.129 4.191 4.320 -0.000 0.000 0.220 298 A C 2.612 180.252 177.584 0.094 0.000 1.253 298 A CA 4.595 56.665 52.037 0.055 0.000 0.664 298 A CB -1.955 17.065 19.000 0.033 0.000 0.838 298 A HN 1.437 nan 8.150 nan 0.000 0.460 299 R N -2.130 118.405 120.500 0.058 0.000 2.122 299 R HA -0.170 4.170 4.340 -0.000 0.000 0.236 299 R C 2.668 179.100 176.300 0.220 0.000 1.129 299 R CA 3.489 59.632 56.100 0.072 0.000 0.925 299 R CB -2.048 28.267 30.300 0.026 0.000 0.850 299 R HN 1.262 nan 8.270 nan 0.000 0.431 300 Q N -0.971 118.921 119.800 0.154 0.000 2.522 300 Q HA 0.182 4.522 4.340 -0.000 0.000 0.216 300 Q C 2.492 178.566 176.000 0.122 0.000 0.986 300 Q CA 3.429 59.310 55.803 0.131 0.000 0.901 300 Q CB -1.177 27.607 28.738 0.077 0.000 0.954 300 Q HN 1.010 nan 8.270 nan 0.000 0.502 301 M N -1.626 118.055 119.600 0.134 0.000 2.384 301 M HA 0.109 4.589 4.480 -0.000 0.000 0.258 301 M C 2.216 178.610 176.300 0.157 0.000 1.130 301 M CA 1.516 56.876 55.300 0.101 0.000 1.187 301 M CB -1.086 31.549 32.600 0.059 0.000 1.307 301 M HN 0.731 nan 8.290 nan 0.000 0.468 302 H N 0.548 119.696 119.070 0.130 0.000 2.292 302 H HA -0.197 4.359 4.556 -0.000 0.000 0.292 302 H C 2.051 177.597 175.328 0.363 0.000 1.100 302 H CA 2.659 58.831 56.048 0.206 0.000 1.238 302 H CB -0.523 29.306 29.762 0.112 0.000 1.355 302 H HN 0.440 nan 8.280 nan 0.000 0.484 303 L N 0.571 122.189 121.223 0.659 0.000 2.447 303 L HA -0.111 4.229 4.340 -0.000 0.000 0.225 303 L C 2.375 179.311 176.870 0.110 0.000 1.148 303 L CA 1.498 56.465 54.840 0.212 0.000 0.808 303 L CB -0.618 41.421 42.059 -0.034 0.000 0.928 303 L HN 0.346 nan 8.230 nan 0.000 0.448 304 A N -0.968 121.933 122.820 0.136 0.000 1.862 304 A HA -0.127 4.193 4.320 -0.000 0.000 0.211 304 A C 2.293 179.925 177.584 0.079 0.000 1.220 304 A CA 0.985 53.056 52.037 0.056 0.000 0.616 304 A CB -0.478 18.518 19.000 -0.006 0.000 0.878 304 A HN 0.325 nan 8.150 nan 0.000 0.453 305 K N -1.335 119.109 120.400 0.072 0.000 2.242 305 K HA -0.231 4.089 4.320 -0.000 0.000 0.206 305 K C 1.521 178.185 176.600 0.107 0.000 1.045 305 K CA 2.048 58.350 56.287 0.025 0.000 0.930 305 K CB -0.342 32.090 32.500 -0.114 0.000 0.726 305 K HN 0.513 nan 8.250 nan 0.000 0.462 306 F N 0.002 119.991 119.950 0.066 0.000 2.092 306 F HA -0.090 4.436 4.527 -0.000 0.000 0.286 306 F C 1.920 177.715 175.800 -0.008 0.000 1.116 306 F CA 0.784 58.822 58.000 0.063 0.000 1.185 306 F CB -0.092 38.968 39.000 0.100 0.000 1.034 306 F HN -0.102 nan 8.300 nan 0.000 0.479 307 M N 0.712 120.534 119.600 0.371 0.000 2.327 307 M HA -0.253 4.227 4.480 -0.000 0.000 0.258 307 M C 1.954 178.264 176.300 0.017 0.000 1.079 307 M CA 1.487 56.891 55.300 0.172 0.000 1.056 307 M CB -1.365 31.285 32.600 0.083 0.000 1.387 307 M HN 0.288 nan 8.290 nan 0.000 0.423 308 R N -0.406 120.089 120.500 -0.009 0.000 2.051 308 R HA 0.019 4.359 4.340 -0.000 0.000 0.225 308 R C 2.369 178.614 176.300 -0.091 0.000 1.155 308 R CA 1.263 57.328 56.100 -0.058 0.000 0.945 308 R CB -0.630 29.636 30.300 -0.057 0.000 0.840 308 R HN 0.377 nan 8.270 nan 0.000 0.432 309 A N 1.958 124.706 122.820 -0.120 0.000 1.894 309 A HA -0.258 4.062 4.320 -0.000 0.000 0.220 309 A C 2.264 179.736 177.584 -0.187 0.000 1.237 309 A CA 1.817 53.755 52.037 -0.165 0.000 0.660 309 A CB -1.123 17.727 19.000 -0.250 0.000 0.835 309 A HN 0.252 nan 8.150 nan 0.000 0.461 310 L N -1.346 119.706 121.223 -0.285 0.000 1.978 310 L HA -0.338 4.002 4.340 -0.000 0.000 0.218 310 L C 2.943 179.752 176.870 -0.101 0.000 1.075 310 L CA 2.165 56.878 54.840 -0.212 0.000 0.767 310 L CB -0.700 41.263 42.059 -0.160 0.000 0.890 310 L HN 0.589 nan 8.230 nan 0.000 0.434 311 Q N 0.434 120.186 119.800 -0.080 0.000 2.077 311 Q HA -0.249 4.091 4.340 -0.000 0.000 0.206 311 Q C 2.108 178.071 176.000 -0.062 0.000 0.989 311 Q CA 1.830 57.599 55.803 -0.057 0.000 0.853 311 Q CB -0.270 28.432 28.738 -0.060 0.000 0.907 311 Q HN 0.239 nan 8.270 nan 0.000 0.418 312 R N -0.552 119.902 120.500 -0.075 0.000 2.132 312 R HA -0.158 4.182 4.340 -0.000 0.000 0.233 312 R C 2.427 178.715 176.300 -0.020 0.000 1.125 312 R CA 2.138 58.198 56.100 -0.067 0.000 0.914 312 R CB -0.731 29.540 30.300 -0.047 0.000 0.845 312 R HN 0.396 nan 8.270 nan 0.000 0.431 313 L N 0.064 121.293 121.223 0.009 0.000 2.230 313 L HA -0.299 4.041 4.340 -0.000 0.000 0.217 313 L C 2.560 179.511 176.870 0.135 0.000 1.090 313 L CA 1.436 56.342 54.840 0.110 0.000 0.771 313 L CB -0.691 41.412 42.059 0.074 0.000 0.892 313 L HN 0.432 nan 8.230 nan 0.000 0.438 314 A N -0.401 122.449 122.820 0.051 0.000 1.897 314 A HA -0.174 4.146 4.320 -0.000 0.000 0.215 314 A C 1.990 179.601 177.584 0.045 0.000 1.181 314 A CA 1.611 53.680 52.037 0.053 0.000 0.620 314 A CB -0.330 18.681 19.000 0.018 0.000 0.821 314 A HN 0.369 nan 8.150 nan 0.000 0.443 315 D N -0.695 119.710 120.400 0.008 0.000 2.077 315 D HA -0.193 4.447 4.640 -0.000 0.000 0.196 315 D C 2.056 178.378 176.300 0.037 0.000 0.986 315 D CA 1.668 55.672 54.000 0.006 0.000 0.829 315 D CB -0.538 40.202 40.800 -0.101 0.000 0.983 315 D HN 0.621 nan 8.370 nan 0.000 0.453 316 Q N -0.777 119.027 119.800 0.006 0.000 2.156 316 Q HA -0.206 4.134 4.340 -0.000 0.000 0.211 316 Q C 1.117 176.807 176.000 -0.517 0.000 0.995 316 Q CA 1.708 57.367 55.803 -0.240 0.000 0.877 316 Q CB -0.017 28.539 28.738 -0.303 0.000 0.920 316 Q HN 0.246 nan 8.270 nan 0.000 0.416 317 F N -3.094 116.881 119.950 0.043 0.000 2.817 317 F HA 0.352 4.879 4.527 0.000 0.000 0.333 317 F C 1.288 177.108 175.800 0.033 0.000 1.085 317 F CA 0.411 58.430 58.000 0.032 0.000 1.170 317 F CB 1.361 40.370 39.000 0.014 0.000 1.066 317 F HN 0.191 nan 8.300 nan 0.000 0.564 318 G N 0.744 109.642 108.800 0.163 0.000 2.225 318 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.254 318 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.254 318 G C 0.655 175.616 174.900 0.102 0.000 0.988 318 G CA 0.236 45.401 45.100 0.109 0.000 0.625 318 G HN 0.540 nan 8.290 nan 0.000 0.527 319 V N -0.705 119.291 119.914 0.137 0.000 4.122 319 V HA 0.518 4.638 4.120 -0.000 0.000 0.297 319 V C 0.769 176.894 176.094 0.051 0.000 1.052 319 V CA 0.812 63.166 62.300 0.090 0.000 1.130 319 V CB 0.710 32.575 31.823 0.070 0.000 1.165 319 V HN 2.161 nan 8.190 nan 0.000 0.472 320 A N 0.575 123.413 122.820 0.031 0.000 2.335 320 A HA 0.755 5.075 4.320 -0.000 0.000 0.304 320 A C -0.765 176.819 177.584 -0.001 0.000 1.118 320 A CA -0.540 51.505 52.037 0.013 0.000 0.757 320 A CB 1.487 20.492 19.000 0.008 0.000 1.188 320 A HN 1.232 nan 8.150 nan 0.000 0.460 321 V N 2.649 122.560 119.914 -0.005 0.000 2.459 321 V HA 0.575 4.695 4.120 -0.000 0.000 0.295 321 V C -0.460 175.626 176.094 -0.014 0.000 1.029 321 V CA -0.484 61.805 62.300 -0.019 0.000 0.874 321 V CB 1.662 33.475 31.823 -0.018 0.000 0.985 321 V HN 0.656 nan 8.190 nan 0.000 0.438 322 V N 5.466 125.361 119.914 -0.031 0.000 2.482 322 V HA 0.536 4.656 4.120 -0.000 0.000 0.295 322 V C -0.644 175.424 176.094 -0.044 0.000 1.026 322 V CA -0.396 61.888 62.300 -0.026 0.000 0.856 322 V CB 2.159 33.963 31.823 -0.032 0.000 1.001 322 V HN 0.622 nan 8.190 nan 0.000 0.424 323 V N 4.135 124.042 119.914 -0.011 0.000 2.588 323 V HA 0.624 4.744 4.120 -0.000 0.000 0.304 323 V C 0.196 176.299 176.094 0.015 0.000 1.042 323 V CA -0.552 61.738 62.300 -0.017 0.000 0.877 323 V CB 2.480 34.300 31.823 -0.005 0.000 0.996 323 V HN 0.950 nan 8.190 nan 0.000 0.425 324 T N 1.130 115.689 114.554 0.009 0.000 2.929 324 T HA 0.546 4.896 4.350 -0.000 0.000 0.284 324 T C -0.456 174.270 174.700 0.044 0.000 1.014 324 T CA -0.726 61.414 62.100 0.067 0.000 1.051 324 T CB 1.574 70.491 68.868 0.081 0.000 1.028 324 T HN 0.719 nan 8.240 nan 0.000 0.485 325 N N 1.488 120.248 118.700 0.100 0.000 2.430 325 N HA 0.204 4.944 4.740 -0.000 0.000 0.290 325 N C -1.387 174.200 175.510 0.129 0.000 1.063 325 N CA -0.469 52.622 53.050 0.069 0.000 0.883 325 N CB 1.779 40.290 38.487 0.040 0.000 1.465 325 N HN 0.616 nan 8.380 nan 0.000 0.493 326 Q N 2.227 122.079 119.800 0.085 0.000 2.290 326 Q HA 0.364 4.704 4.340 -0.000 0.000 0.259 326 Q C -0.023 176.028 176.000 0.085 0.000 0.941 326 Q CA -0.766 55.098 55.803 0.102 0.000 0.912 326 Q CB 2.419 31.205 28.738 0.080 0.000 1.244 326 Q HN 0.388 nan 8.270 nan 0.000 0.441 347 G N 1.070 109.848 108.800 -0.037 0.000 2.430 347 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.216 347 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.216 347 G C 1.468 176.335 174.900 -0.056 0.000 1.146 347 G CA 0.997 46.056 45.100 -0.069 0.000 0.793 347 G HN 0.481 nan 8.290 nan 0.000 0.537 348 N N 0.943 119.628 118.700 -0.026 0.000 2.205 348 N HA -0.112 4.628 4.740 -0.000 0.000 0.186 348 N C 1.991 177.528 175.510 0.046 0.000 1.015 348 N CA 1.095 54.143 53.050 -0.003 0.000 0.862 348 N CB -0.138 38.351 38.487 0.003 0.000 0.986 348 N HN 0.315 nan 8.380 nan 0.000 0.429 349 I N 0.751 121.344 120.570 0.040 0.000 2.406 349 I HA -0.123 4.047 4.170 -0.000 0.000 0.249 349 I C 2.356 178.480 176.117 0.011 0.000 1.122 349 I CA 0.655 61.985 61.300 0.049 0.000 1.431 349 I CB -0.197 37.821 38.000 0.030 0.000 1.087 349 I HN -0.010 nan 8.210 nan 0.000 0.424 350 M N 0.635 120.221 119.600 -0.022 0.000 2.218 350 M HA -0.125 4.355 4.480 -0.000 0.000 0.262 350 M C 2.715 179.002 176.300 -0.021 0.000 1.081 350 M CA 2.063 57.333 55.300 -0.050 0.000 1.100 350 M CB -1.644 30.898 32.600 -0.097 0.000 1.258 350 M HN 0.276 nan 8.290 nan 0.000 0.438 351 A N -0.418 122.379 122.820 -0.038 0.000 1.944 351 A HA -0.308 4.012 4.320 -0.000 0.000 0.222 351 A C 2.117 179.728 177.584 0.044 0.000 1.237 351 A CA 2.678 54.696 52.037 -0.032 0.000 0.668 351 A CB -1.748 17.226 19.000 -0.044 0.000 0.830 351 A HN 0.755 nan 8.150 nan 0.000 0.471 352 H N -0.106 118.935 119.070 -0.048 0.000 2.253 352 H HA -0.163 4.393 4.556 -0.000 0.000 0.296 352 H C 2.577 177.889 175.328 -0.026 0.000 1.067 352 H CA 2.079 58.107 56.048 -0.032 0.000 1.245 352 H CB 0.084 29.831 29.762 -0.026 0.000 1.364 352 H HN 0.636 nan 8.280 nan 0.000 0.494 353 S N 0.362 116.031 115.700 -0.050 0.000 2.371 353 S HA -0.057 4.413 4.470 -0.000 0.000 0.224 353 S C 1.149 175.731 174.600 -0.031 0.000 1.029 353 S CA 0.490 58.637 58.200 -0.088 0.000 0.978 353 S CB -0.172 62.971 63.200 -0.094 0.000 0.833 353 S HN 0.241 nan 8.310 nan 0.000 0.466 354 S N 2.377 118.065 115.700 -0.021 0.000 2.544 354 S HA 0.255 4.725 4.470 -0.000 0.000 0.290 354 S C 0.991 175.591 174.600 0.000 0.000 1.276 354 S CA 0.155 58.347 58.200 -0.014 0.000 1.075 354 S CB 0.942 64.121 63.200 -0.036 0.000 0.849 354 S HN 0.696 nan 8.310 nan 0.000 0.494 355 T N 2.045 116.603 114.554 0.007 0.000 3.178 355 T HA 0.118 4.468 4.350 -0.000 0.000 0.184 355 T C 0.638 175.350 174.700 0.020 0.000 0.752 355 T CA 0.074 62.183 62.100 0.016 0.000 2.066 355 T CB -0.567 68.311 68.868 0.018 0.000 2.261 355 T HN 0.467 nan 8.240 nan 0.000 0.422 356 T N 2.739 117.307 114.554 0.024 0.000 2.867 356 T HA 0.340 4.690 4.350 -0.000 0.000 0.297 356 T C -0.006 174.719 174.700 0.040 0.000 0.989 356 T CA 0.266 62.384 62.100 0.029 0.000 1.159 356 T CB -0.044 68.841 68.868 0.027 0.000 0.928 356 T HN 0.307 nan 8.240 nan 0.000 0.538 357 R N 2.784 123.317 120.500 0.056 0.000 2.711 357 R HA 0.689 5.029 4.340 -0.000 0.000 0.284 357 R C -1.043 175.322 176.300 0.108 0.000 0.968 357 R CA -0.831 55.342 56.100 0.122 0.000 0.924 357 R CB 1.440 31.826 30.300 0.143 0.000 1.162 357 R HN 0.486 nan 8.270 nan 0.000 0.465 358 L N 1.593 122.854 121.223 0.064 0.000 2.528 358 L HA 0.472 4.812 4.340 -0.000 0.000 0.267 358 L C -0.440 175.714 176.870 -1.194 0.000 0.961 358 L CA -0.749 53.833 54.840 -0.431 0.000 0.866 358 L CB 2.325 44.109 42.059 -0.459 0.000 1.248 358 L HN 0.783 nan 8.230 nan 0.000 0.404 359 G N 2.681 110.612 108.800 -1.448 0.000 2.470 359 G HA2 0.713 4.673 3.960 -0.000 0.000 0.320 359 G HA3 0.713 4.673 3.960 -0.000 0.000 0.320 359 G C -1.413 172.921 174.900 -0.943 0.000 1.245 359 G CA -0.260 43.646 45.100 -1.991 0.000 0.935 359 G HN 0.323 nan 8.290 nan 0.000 0.476 360 F N 0.703 120.390 119.950 -0.439 0.000 2.532 360 F HA 0.620 5.147 4.527 0.000 0.000 0.321 360 F C 0.438 176.163 175.800 -0.125 0.000 1.089 360 F CA -0.930 56.966 58.000 -0.174 0.000 0.926 360 F CB 2.908 41.884 39.000 -0.041 0.000 1.168 360 F HN 0.069 nan 8.300 nan 0.000 0.459 361 K N 1.897 122.362 120.400 0.108 0.000 2.498 361 K HA 0.257 4.577 4.320 -0.000 0.000 0.254 361 K C -1.296 175.287 176.600 -0.030 0.000 0.933 361 K CA -1.157 55.143 56.287 0.021 0.000 0.806 361 K CB 2.897 35.395 32.500 -0.003 0.000 1.301 361 K HN 0.462 nan 8.250 nan 0.000 0.432 362 K N 1.387 121.774 120.400 -0.023 0.000 2.349 362 K HA 0.230 4.550 4.320 -0.000 0.000 0.288 362 K C 0.006 176.571 176.600 -0.058 0.000 1.058 362 K CA -0.207 56.054 56.287 -0.042 0.000 0.953 362 K CB 0.677 33.168 32.500 -0.014 0.000 0.997 362 K HN 0.760 nan 8.250 nan 0.000 0.477 363 G N 1.838 110.584 108.800 -0.089 0.000 2.535 363 G HA2 0.395 4.355 3.960 -0.000 0.000 0.303 363 G HA3 0.395 4.355 3.960 -0.000 0.000 0.303 363 G C -0.851 174.017 174.900 -0.053 0.000 1.237 363 G CA -0.739 44.308 45.100 -0.088 0.000 0.986 363 G HN 0.733 nan 8.290 nan 0.000 0.494 364 K N -0.427 119.947 120.400 -0.043 0.000 2.338 364 K HA 0.599 4.919 4.320 -0.000 0.000 0.290 364 K C 1.135 177.719 176.600 -0.026 0.000 1.069 364 K CA 0.697 56.967 56.287 -0.028 0.000 0.941 364 K CB 0.001 32.488 32.500 -0.022 0.000 1.023 364 K HN 2.393 nan 8.250 nan 0.000 0.477 365 G N 0.084 108.871 108.800 -0.021 0.000 2.979 365 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.238 365 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.238 365 G C 1.229 176.122 174.900 -0.013 0.000 1.805 365 G CA 0.858 45.948 45.100 -0.017 0.000 1.389 365 G HN 1.950 nan 8.290 nan 0.000 0.517 366 C N 0.405 119.702 119.300 -0.006 0.000 3.772 366 C HA 0.845 5.305 4.460 -0.000 0.000 0.293 366 C C 1.078 176.070 174.990 0.004 0.000 1.659 366 C CA 1.083 60.107 59.018 0.009 0.000 1.810 366 C CB -0.483 27.277 27.740 0.033 0.000 3.059 366 C HN 1.627 nan 8.230 nan 0.000 0.617 367 Q N 1.384 121.168 119.800 -0.028 0.000 2.500 367 Q HA 0.810 5.150 4.340 -0.000 0.000 0.215 367 Q C 0.012 175.897 176.000 -0.191 0.000 1.062 367 Q CA 0.387 56.148 55.803 -0.070 0.000 0.996 367 Q CB 0.450 29.156 28.738 -0.054 0.000 1.239 367 Q HN 0.750 nan 8.270 nan 0.000 0.578 368 R N -1.100 119.162 120.500 -0.397 0.000 2.690 368 R HA 0.688 5.028 4.340 -0.000 0.000 0.269 368 R C -1.637 174.220 176.300 -0.739 0.000 1.037 368 R CA -0.715 55.016 56.100 -0.616 0.000 0.877 368 R CB 1.254 30.971 30.300 -0.971 0.000 1.255 368 R HN 0.713 nan 8.270 nan 0.000 0.467 369 L N 0.073 121.015 121.223 -0.468 0.000 2.393 369 L HA 0.677 5.017 4.340 -0.000 0.000 0.260 369 L C -1.343 175.578 176.870 0.085 0.000 1.002 369 L CA -0.608 54.103 54.840 -0.216 0.000 0.818 369 L CB 2.383 44.379 42.059 -0.106 0.000 1.369 369 L HN 0.732 nan 8.230 nan 0.000 0.412 370 C N 3.138 122.556 119.300 0.196 0.000 2.698 370 C HA 0.555 5.015 4.460 -0.000 0.000 0.309 370 C C -0.874 174.133 174.990 0.028 0.000 1.186 370 C CA -0.747 58.410 59.018 0.230 0.000 1.474 370 C CB 1.751 29.844 27.740 0.588 0.000 2.020 370 C HN 0.855 nan 8.230 nan 0.000 0.474 371 K N 2.978 123.313 120.400 -0.108 0.000 2.292 371 K HA 0.539 4.859 4.320 -0.000 0.000 0.257 371 K C 0.116 176.661 176.600 -0.091 0.000 0.940 371 K CA -0.491 55.756 56.287 -0.067 0.000 0.811 371 K CB 1.583 34.057 32.500 -0.043 0.000 1.120 371 K HN 0.692 nan 8.250 nan 0.000 0.428 372 V N 2.850 122.747 119.914 -0.029 0.000 2.085 372 V HA 0.094 4.213 4.120 -0.000 0.000 0.282 372 V C 0.308 176.418 176.094 0.026 0.000 1.787 372 V CA -0.359 61.936 62.300 -0.008 0.000 1.715 372 V CB -0.573 31.257 31.823 0.011 0.000 1.501 372 V HN 0.429 nan 8.190 nan 0.000 0.506 383 C N 1.049 120.382 119.300 0.054 0.000 3.268 383 C HA 0.671 5.131 4.460 -0.000 0.000 0.374 383 C C -1.378 173.655 174.990 0.071 0.000 1.126 383 C CA -0.066 58.991 59.018 0.065 0.000 1.162 383 C CB 0.747 28.541 27.740 0.089 0.000 1.503 383 C HN 1.160 nan 8.230 nan 0.000 0.538 384 V N 5.167 125.105 119.914 0.040 0.000 2.483 384 V HA 0.793 4.913 4.120 -0.000 0.000 0.295 384 V C -0.183 175.947 176.094 0.060 0.000 1.035 384 V CA -0.068 62.217 62.300 -0.025 0.000 0.896 384 V CB 1.404 33.202 31.823 -0.043 0.000 0.986 384 V HN 0.742 nan 8.190 nan 0.000 0.447 385 F N 3.076 123.028 119.950 0.004 0.000 2.664 385 F HA 1.010 5.537 4.527 -0.000 0.000 0.329 385 F C -0.266 175.521 175.800 -0.022 0.000 1.090 385 F CA -1.515 56.472 58.000 -0.021 0.000 0.978 385 F CB 1.474 40.444 39.000 -0.049 0.000 1.378 385 F HN 0.575 nan 8.300 nan 0.000 0.495 386 A N 1.246 124.302 122.820 0.394 0.000 2.423 386 A HA 0.825 5.145 4.320 -0.000 0.000 0.304 386 A C -1.331 176.419 177.584 0.277 0.000 1.104 386 A CA -0.904 51.299 52.037 0.276 0.000 0.757 386 A CB 1.197 20.355 19.000 0.263 0.000 1.313 386 A HN 0.771 nan 8.150 nan 0.000 0.423 387 I N 1.866 122.601 120.570 0.276 0.000 2.354 387 I HA 0.423 4.593 4.170 -0.000 0.000 0.292 387 I C -0.964 175.400 176.117 0.411 0.000 0.989 387 I CA -0.360 61.077 61.300 0.227 0.000 1.188 387 I CB 0.973 39.068 38.000 0.159 0.000 1.342 387 I HN 0.584 nan 8.210 nan 0.000 0.457 388 Y N 2.614 122.924 120.300 0.017 0.000 2.805 388 Y HA 0.223 4.773 4.550 -0.000 0.000 0.321 388 Y C 1.230 177.122 175.900 -0.014 0.000 1.203 388 Y CA -1.508 56.593 58.100 0.000 0.000 1.165 388 Y CB 0.475 38.935 38.460 -0.001 0.000 1.371 388 Y HN 0.508 nan 8.280 nan 0.000 0.564 389 E N 0.214 120.509 120.200 0.159 0.000 2.515 389 E HA -0.110 4.240 4.350 -0.000 0.000 0.201 389 E C -0.749 175.881 176.600 0.050 0.000 1.071 389 E CA 1.018 57.454 56.400 0.059 0.000 0.880 389 E CB -0.139 29.573 29.700 0.022 0.000 0.828 389 E HN 0.649 nan 8.360 nan 0.000 0.540 390 D N -1.682 118.769 120.400 0.085 0.000 2.914 390 D HA 0.284 4.924 4.640 -0.000 0.000 0.349 390 D C 0.226 176.559 176.300 0.054 0.000 1.540 390 D CA 0.110 54.143 54.000 0.056 0.000 0.778 390 D CB 0.396 41.227 40.800 0.051 0.000 1.213 390 D HN 0.183 nan 8.370 nan 0.000 0.451 391 G N -0.864 107.958 108.800 0.038 0.000 2.422 391 G HA2 0.060 4.019 3.960 -0.000 0.000 0.607 391 G HA3 0.060 4.019 3.960 -0.000 0.000 0.607 391 G C -0.530 174.345 174.900 -0.042 0.000 1.270 391 G CA -0.577 44.535 45.100 0.020 0.000 0.992 391 G HN 0.491 nan 8.290 nan 0.000 0.499 392 V N 0.544 120.409 119.914 -0.081 0.000 3.178 392 V HA 0.537 4.657 4.120 -0.000 0.000 0.306 392 V C 1.483 177.436 176.094 -0.234 0.000 1.107 392 V CA 1.325 63.523 62.300 -0.170 0.000 1.195 392 V CB 0.660 32.324 31.823 -0.264 0.000 0.993 392 V HN 2.293 nan 8.190 nan 0.000 0.493 393 G N 1.204 109.840 108.800 -0.273 0.000 2.550 393 G HA2 0.421 4.381 3.960 -0.000 0.000 0.293 393 G HA3 0.421 4.381 3.960 -0.000 0.000 0.293 393 G C -1.945 172.855 174.900 -0.166 0.000 1.402 393 G CA -0.760 44.125 45.100 -0.358 0.000 0.784 393 G HN 0.543 nan 8.290 nan 0.000 0.482 394 D N 1.928 122.248 120.400 -0.134 0.000 2.249 394 D HA 0.375 5.015 4.640 -0.000 0.000 0.246 394 D C -1.405 174.942 176.300 0.079 0.000 1.114 394 D CA -0.547 53.453 54.000 0.000 0.000 0.854 394 D CB 1.922 42.728 40.800 0.010 0.000 1.132 394 D HN 0.208 nan 8.370 nan 0.000 0.461 395 P HA 0.000 nan 4.420 nan 0.000 0.216 395 P CA 0.000 63.198 63.100 0.163 0.000 0.800 395 P CB 0.000 31.762 31.700 0.104 0.000 0.726