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 1yl7_1_F DATA FIRST_RESID 1 DATA SEQUENCE ARVGVLGAKG KVGATMVRAV AAADDLTLSA ELDAGDPLSL LTDGNTEVVI DATA SEQUENCE DFTHPDVVMG NLEFLIDNGI HAVVGTTGFT AERFQQVESW LVAKPNTSVL DATA SEQUENCE IAPNFAIGAV LSMHFAKQAA RFFDSAEVIE LHHPHKADAP SGTAARTAKL DATA SEQUENCE IAEARKGLPP NPDATSTSLP GARGADVDGI PVHAVRLAGL VAHQEVLFGT DATA SEQUENCE EGETLTIRHD SLDRTSFVPG VLLAVRRIAE RPGLTVGLEP LLDLH 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.606 177.584 0.037 0.000 1.274 1 A CA 0.000 52.060 52.037 0.039 0.000 0.836 1 A CB 0.000 19.029 19.000 0.048 0.000 0.831 2 R N 1.072 121.595 120.500 0.038 0.000 2.216 2 R HA 0.529 4.869 4.340 -0.000 0.000 0.332 2 R C -0.997 175.327 176.300 0.040 0.000 1.056 2 R CA -0.346 55.774 56.100 0.033 0.000 0.901 2 R CB 1.310 31.626 30.300 0.027 0.000 1.039 2 R HN 0.389 nan 8.270 nan 0.000 0.456 3 V N 2.496 122.433 119.914 0.039 0.000 2.483 3 V HA 0.445 4.565 4.120 -0.000 0.000 0.297 3 V C 0.453 176.571 176.094 0.041 0.000 1.027 3 V CA -0.833 61.494 62.300 0.045 0.000 0.855 3 V CB 1.924 33.775 31.823 0.047 0.000 0.995 3 V HN 0.942 nan 8.190 nan 0.000 0.424 4 G N 3.087 111.914 108.800 0.045 0.000 2.410 4 G HA2 0.622 4.582 3.960 -0.000 0.000 0.330 4 G HA3 0.622 4.582 3.960 -0.000 0.000 0.330 4 G C -1.071 173.856 174.900 0.046 0.000 1.142 4 G CA -0.508 44.617 45.100 0.041 0.000 0.902 4 G HN 0.539 nan 8.290 nan 0.000 0.491 5 V N 2.211 122.150 119.914 0.041 0.000 2.409 5 V HA 0.364 4.484 4.120 -0.000 0.000 0.291 5 V C 0.041 176.160 176.094 0.042 0.000 1.020 5 V CA -0.547 61.783 62.300 0.050 0.000 0.848 5 V CB 1.323 33.173 31.823 0.047 0.000 0.990 5 V HN 0.570 nan 8.190 nan 0.000 0.430 6 L N 3.851 125.106 121.223 0.052 0.000 2.334 6 L HA 0.677 5.017 4.340 -0.000 0.000 0.277 6 L C 1.168 178.075 176.870 0.062 0.000 1.075 6 L CA 0.277 55.142 54.840 0.041 0.000 0.804 6 L CB 1.358 43.437 42.059 0.034 0.000 1.174 6 L HN 0.941 nan 8.230 nan 0.000 0.438 7 G N 2.132 110.958 108.800 0.043 0.000 2.212 7 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.255 7 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.255 7 G C 0.866 175.789 174.900 0.039 0.000 1.062 7 G CA 0.298 45.428 45.100 0.050 0.000 0.815 7 G HN 0.910 nan 8.290 nan 0.000 0.497 8 A N -0.126 122.709 122.820 0.024 0.000 1.940 8 A HA 0.023 4.343 4.320 -0.000 0.000 0.219 8 A C 2.154 179.744 177.584 0.009 0.000 1.176 8 A CA 2.009 54.056 52.037 0.017 0.000 0.631 8 A CB -0.245 18.761 19.000 0.011 0.000 0.814 8 A HN 0.567 nan 8.150 nan 0.000 0.446 9 K N -0.090 120.313 120.400 0.006 0.000 2.444 9 K HA 0.133 4.453 4.320 -0.000 0.000 0.193 9 K C 0.988 177.590 176.600 0.003 0.000 1.024 9 K CA 0.174 56.462 56.287 0.001 0.000 1.077 9 K CB 0.049 32.547 32.500 -0.003 0.000 0.833 9 K HN 0.415 nan 8.250 nan 0.000 0.517 10 G N 1.290 110.096 108.800 0.009 0.000 2.634 10 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.255 10 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.255 10 G C 0.602 175.502 174.900 -0.000 0.000 1.205 10 G CA -0.492 44.615 45.100 0.011 0.000 0.884 10 G HN -0.037 nan 8.290 nan 0.000 0.549 11 K N -0.178 120.221 120.400 -0.002 0.000 2.001 11 K HA -0.149 4.171 4.320 -0.000 0.000 0.214 11 K C 2.578 179.165 176.600 -0.022 0.000 1.050 11 K CA 1.460 57.744 56.287 -0.005 0.000 0.934 11 K CB -0.617 31.885 32.500 0.003 0.000 0.718 11 K HN 0.278 nan 8.250 nan 0.000 0.443 12 V N 0.719 120.558 119.914 -0.125 0.000 2.323 12 V HA -0.133 3.987 4.120 -0.000 0.000 0.244 12 V C 2.518 178.492 176.094 -0.201 0.000 1.041 12 V CA 2.014 64.115 62.300 -0.332 0.000 1.025 12 V CB -1.127 30.089 31.823 -1.012 0.000 0.656 12 V HN 0.484 nan 8.190 nan 0.000 0.451 13 G N 0.236 108.975 108.800 -0.102 0.000 2.553 13 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.218 13 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.218 13 G C 1.787 176.685 174.900 -0.004 0.000 1.195 13 G CA 1.491 46.581 45.100 -0.016 0.000 0.779 13 G HN 0.624 nan 8.290 nan 0.000 0.577 14 A N -0.124 122.695 122.820 -0.001 0.000 1.908 14 A HA -0.049 4.271 4.320 -0.000 0.000 0.218 14 A C 2.539 180.127 177.584 0.007 0.000 1.181 14 A CA 2.600 54.639 52.037 0.004 0.000 0.627 14 A CB -1.069 17.932 19.000 0.001 0.000 0.818 14 A HN 0.339 nan 8.150 nan 0.000 0.445 15 T N 0.006 114.573 114.554 0.022 0.000 2.684 15 T HA -0.181 4.169 4.350 -0.000 0.000 0.267 15 T C 1.952 176.667 174.700 0.025 0.000 1.036 15 T CA 1.829 63.948 62.100 0.031 0.000 1.148 15 T CB -0.269 68.668 68.868 0.115 0.000 0.863 15 T HN 0.295 nan 8.240 nan 0.000 0.436 16 M N 0.719 120.342 119.600 0.038 0.000 2.132 16 M HA 0.010 4.490 4.480 -0.000 0.000 0.263 16 M C 2.536 178.848 176.300 0.021 0.000 1.065 16 M CA 0.844 56.163 55.300 0.031 0.000 1.122 16 M CB -1.605 31.008 32.600 0.021 0.000 1.365 16 M HN 0.109 nan 8.290 nan 0.000 0.411 17 V N 0.535 120.459 119.914 0.017 0.000 2.250 17 V HA -0.360 3.760 4.120 -0.000 0.000 0.250 17 V C 2.566 178.664 176.094 0.007 0.000 1.060 17 V CA 2.041 64.349 62.300 0.013 0.000 1.030 17 V CB -0.726 31.103 31.823 0.010 0.000 0.643 17 V HN 0.451 nan 8.190 nan 0.000 0.445 18 R N -0.258 120.242 120.500 0.001 0.000 2.080 18 R HA -0.190 4.150 4.340 -0.000 0.000 0.236 18 R C 2.447 178.743 176.300 -0.007 0.000 1.137 18 R CA 1.681 57.777 56.100 -0.007 0.000 0.943 18 R CB -0.723 29.568 30.300 -0.016 0.000 0.846 18 R HN 0.567 nan 8.270 nan 0.000 0.431 19 A N 0.618 123.433 122.820 -0.008 0.000 1.902 19 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 19 A C 2.365 179.951 177.584 0.004 0.000 1.181 19 A CA 1.512 53.544 52.037 -0.008 0.000 0.623 19 A CB -0.539 18.454 19.000 -0.011 0.000 0.818 19 A HN 0.144 nan 8.150 nan 0.000 0.443 20 V N -0.281 119.640 119.914 0.013 0.000 2.490 20 V HA -0.215 3.905 4.120 -0.000 0.000 0.250 20 V C 2.910 179.011 176.094 0.013 0.000 1.061 20 V CA 1.816 64.127 62.300 0.018 0.000 1.064 20 V CB -1.082 30.756 31.823 0.024 0.000 0.670 20 V HN 0.610 nan 8.190 nan 0.000 0.461 21 A N -0.408 122.417 122.820 0.008 0.000 2.016 21 A HA 0.189 4.509 4.320 -0.000 0.000 0.217 21 A C 2.266 179.852 177.584 0.003 0.000 1.162 21 A CA 1.461 53.501 52.037 0.005 0.000 0.662 21 A CB -0.339 18.663 19.000 0.003 0.000 0.812 21 A HN 0.533 nan 8.150 nan 0.000 0.450 22 A N -0.464 122.357 122.820 0.000 0.000 2.095 22 A HA 0.601 4.921 4.320 -0.000 0.000 0.212 22 A C 1.411 178.996 177.584 0.001 0.000 1.162 22 A CA 0.694 52.730 52.037 -0.002 0.000 0.753 22 A CB -0.607 18.388 19.000 -0.008 0.000 0.840 22 A HN 0.893 nan 8.150 nan 0.000 0.468 23 A N 1.335 124.157 122.820 0.004 0.000 2.488 23 A HA 0.401 4.721 4.320 -0.000 0.000 0.249 23 A C 0.265 177.855 177.584 0.009 0.000 1.083 23 A CA 0.286 52.328 52.037 0.008 0.000 0.768 23 A CB 0.084 19.092 19.000 0.014 0.000 1.017 23 A HN 0.426 nan 8.150 nan 0.000 0.496 24 D N 1.193 121.599 120.400 0.009 0.000 2.395 24 D HA -0.008 4.632 4.640 -0.000 0.000 0.213 24 D C 0.250 176.557 176.300 0.011 0.000 1.110 24 D CA 0.462 54.468 54.000 0.009 0.000 0.835 24 D CB 0.259 41.063 40.800 0.007 0.000 0.965 24 D HN 0.596 nan 8.370 nan 0.000 0.505 25 D N 0.366 120.774 120.400 0.014 0.000 2.398 25 D HA 0.062 4.702 4.640 -0.000 0.000 0.210 25 D C 0.359 176.671 176.300 0.020 0.000 1.094 25 D CA -0.188 53.822 54.000 0.016 0.000 0.839 25 D CB 0.567 41.377 40.800 0.016 0.000 0.963 25 D HN 0.200 nan 8.370 nan 0.000 0.506 26 L N -0.100 121.135 121.223 0.020 0.000 2.333 26 L HA 0.528 4.868 4.340 -0.000 0.000 0.263 26 L C -0.609 176.274 176.870 0.021 0.000 1.014 26 L CA -0.706 54.148 54.840 0.024 0.000 0.820 26 L CB 2.488 44.563 42.059 0.027 0.000 1.352 26 L HN -0.282 nan 8.230 nan 0.000 0.421 27 T N 2.257 116.825 114.554 0.023 0.000 2.890 27 T HA 0.350 4.700 4.350 -0.000 0.000 0.295 27 T C -0.679 174.034 174.700 0.021 0.000 0.993 27 T CA -0.399 61.712 62.100 0.020 0.000 0.979 27 T CB 1.573 70.452 68.868 0.018 0.000 0.967 27 T HN 0.242 nan 8.240 nan 0.000 0.441 28 L N 4.218 125.452 121.223 0.019 0.000 2.418 28 L HA 0.353 4.693 4.340 -0.000 0.000 0.274 28 L C 1.172 178.053 176.870 0.018 0.000 1.135 28 L CA 0.791 55.643 54.840 0.019 0.000 0.870 28 L CB 0.603 42.671 42.059 0.016 0.000 1.154 28 L HN 0.774 nan 8.230 nan 0.000 0.462 29 S N 2.924 118.637 115.700 0.021 0.000 2.559 29 S HA 0.686 5.156 4.470 -0.000 0.000 0.226 29 S C 0.312 174.923 174.600 0.019 0.000 1.030 29 S CA 0.165 58.377 58.200 0.020 0.000 0.956 29 S CB 0.372 63.586 63.200 0.023 0.000 0.900 29 S HN 0.939 nan 8.310 nan 0.000 0.510 30 A N 0.944 123.776 122.820 0.019 0.000 2.512 30 A HA 0.592 4.912 4.320 -0.000 0.000 0.294 30 A C -1.312 176.280 177.584 0.013 0.000 1.054 30 A CA -0.576 51.470 52.037 0.014 0.000 0.756 30 A CB 1.012 20.021 19.000 0.015 0.000 1.293 30 A HN 0.233 nan 8.150 nan 0.000 0.395 31 E N 2.373 122.578 120.200 0.007 0.000 2.055 31 E HA 0.508 4.858 4.350 -0.000 0.000 0.274 31 E C -1.048 175.552 176.600 -0.001 0.000 0.949 31 E CA -0.213 56.191 56.400 0.006 0.000 0.775 31 E CB 1.075 30.777 29.700 0.003 0.000 1.097 31 E HN 0.562 nan 8.360 nan 0.000 0.404 32 L N 2.600 123.822 121.223 -0.001 0.000 2.365 32 L HA 0.536 4.876 4.340 -0.000 0.000 0.273 32 L C -0.257 176.608 176.870 -0.008 0.000 1.000 32 L CA -0.808 54.024 54.840 -0.013 0.000 0.819 32 L CB 1.789 43.831 42.059 -0.028 0.000 1.284 32 L HN 0.439 nan 8.230 nan 0.000 0.418 33 D N 0.519 120.910 120.400 -0.015 0.000 2.712 33 D HA 0.651 5.291 4.640 -0.000 0.000 0.252 33 D C -0.435 175.851 176.300 -0.023 0.000 1.123 33 D CA -0.322 53.671 54.000 -0.012 0.000 1.109 33 D CB 1.654 42.448 40.800 -0.009 0.000 1.313 33 D HN 0.643 nan 8.370 nan 0.000 0.629 34 A N -0.886 121.921 122.820 -0.022 0.000 2.520 34 A HA 0.487 4.807 4.320 -0.000 0.000 0.245 34 A C 1.117 178.680 177.584 -0.034 0.000 1.072 34 A CA 0.811 52.830 52.037 -0.030 0.000 0.761 34 A CB -0.542 18.439 19.000 -0.032 0.000 1.004 34 A HN 1.001 nan 8.150 nan 0.000 0.499 35 G N 1.985 110.761 108.800 -0.040 0.000 2.213 35 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.236 35 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.236 35 G C -0.247 174.626 174.900 -0.045 0.000 0.991 35 G CA 0.267 45.343 45.100 -0.040 0.000 0.629 35 G HN 0.804 nan 8.290 nan 0.000 0.517 36 D N 2.394 122.763 120.400 -0.052 0.000 2.225 36 D HA 0.541 5.181 4.640 -0.000 0.000 0.248 36 D C -1.807 174.439 176.300 -0.091 0.000 1.096 36 D CA -1.149 52.815 54.000 -0.060 0.000 0.863 36 D CB 1.603 42.373 40.800 -0.050 0.000 1.156 36 D HN 0.201 nan 8.370 nan 0.000 0.450 37 P HA 0.135 nan 4.420 nan 0.000 0.276 37 P C 0.809 177.981 177.300 -0.213 0.000 1.230 37 P CA -0.387 62.628 63.100 -0.142 0.000 0.776 37 P CB 1.086 32.726 31.700 -0.099 0.000 0.888 38 L N 1.574 122.564 121.223 -0.389 0.000 2.349 38 L HA -0.185 4.155 4.340 -0.000 0.000 0.220 38 L C 2.173 178.746 176.870 -0.495 0.000 1.130 38 L CA 1.296 55.716 54.840 -0.699 0.000 0.791 38 L CB -0.834 40.282 42.059 -1.571 0.000 0.918 38 L HN 0.358 nan 8.230 nan 0.000 0.444 39 S N 0.012 115.574 115.700 -0.231 0.000 2.469 39 S HA -0.086 4.384 4.470 -0.000 0.000 0.238 39 S C 1.889 176.501 174.600 0.020 0.000 0.998 39 S CA 0.926 59.129 58.200 0.005 0.000 0.957 39 S CB -0.259 62.946 63.200 0.008 0.000 0.764 39 S HN 0.394 nan 8.310 nan 0.000 0.514 40 L N 0.638 121.842 121.223 -0.032 0.000 2.201 40 L HA -0.023 4.317 4.340 -0.000 0.000 0.212 40 L C 2.024 178.904 176.870 0.017 0.000 1.105 40 L CA 0.754 55.588 54.840 -0.011 0.000 0.775 40 L CB -0.595 41.446 42.059 -0.030 0.000 0.913 40 L HN 0.297 nan 8.230 nan 0.000 0.440 41 L N -0.595 120.649 121.223 0.035 0.000 2.056 41 L HA -0.152 4.188 4.340 -0.000 0.000 0.207 41 L C 2.813 179.738 176.870 0.093 0.000 1.078 41 L CA 1.770 56.656 54.840 0.076 0.000 0.749 41 L CB -1.024 41.113 42.059 0.131 0.000 0.901 41 L HN 0.387 nan 8.230 nan 0.000 0.433 42 T N -3.876 110.757 114.554 0.132 0.000 2.857 42 T HA -0.128 4.222 4.350 -0.000 0.000 0.266 42 T C 1.471 176.201 174.700 0.050 0.000 1.048 42 T CA 1.063 63.217 62.100 0.091 0.000 1.139 42 T CB -0.367 68.571 68.868 0.117 0.000 0.874 42 T HN 0.174 nan 8.240 nan 0.000 0.455 43 D N 2.195 122.622 120.400 0.046 0.000 2.092 43 D HA -0.024 4.616 4.640 -0.000 0.000 0.193 43 D C 2.367 178.680 176.300 0.021 0.000 0.994 43 D CA 1.546 55.562 54.000 0.026 0.000 0.828 43 D CB -1.039 39.772 40.800 0.019 0.000 0.963 43 D HN 0.578 nan 8.370 nan 0.000 0.450 44 G N 0.268 109.082 108.800 0.024 0.000 2.708 44 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.210 44 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.210 44 G C 0.699 175.611 174.900 0.020 0.000 1.141 44 G CA 0.663 45.776 45.100 0.020 0.000 0.788 44 G HN 0.264 nan 8.290 nan 0.000 0.531 45 N N -0.476 118.236 118.700 0.020 0.000 2.741 45 N HA -0.175 4.565 4.740 -0.000 0.000 0.250 45 N C 0.267 175.785 175.510 0.013 0.000 1.115 45 N CA 1.037 54.094 53.050 0.013 0.000 0.724 45 N CB -2.001 36.492 38.487 0.009 0.000 1.090 45 N HN 0.255 nan 8.380 nan 0.000 0.558 46 T N 0.237 114.804 114.554 0.022 0.000 2.946 46 T HA 0.020 4.370 4.350 -0.000 0.000 0.311 46 T C 1.402 176.106 174.700 0.007 0.000 1.063 46 T CA 0.458 62.573 62.100 0.024 0.000 1.139 46 T CB 0.811 69.704 68.868 0.040 0.000 0.994 46 T HN 0.253 nan 8.240 nan 0.000 0.547 47 E N 0.642 120.852 120.200 0.017 0.000 2.290 47 E HA 0.191 4.541 4.350 -0.000 0.000 0.199 47 E C -0.103 176.515 176.600 0.029 0.000 0.912 47 E CA 0.167 56.571 56.400 0.006 0.000 0.924 47 E CB 0.711 30.438 29.700 0.045 0.000 0.901 47 E HN 0.338 nan 8.360 nan 0.000 0.487 48 V N 1.447 121.403 119.914 0.070 0.000 2.841 48 V HA 0.360 4.480 4.120 -0.000 0.000 0.310 48 V C -0.611 175.531 176.094 0.080 0.000 1.090 48 V CA -0.951 61.413 62.300 0.107 0.000 0.930 48 V CB 2.314 34.214 31.823 0.129 0.000 1.014 48 V HN -0.169 nan 8.190 nan 0.000 0.425 49 V N 4.770 124.735 119.914 0.085 0.000 2.604 49 V HA 0.538 4.658 4.120 -0.000 0.000 0.305 49 V C -0.358 175.777 176.094 0.068 0.000 1.043 49 V CA -0.482 61.862 62.300 0.073 0.000 0.888 49 V CB 2.070 33.937 31.823 0.074 0.000 0.995 49 V HN 0.721 nan 8.190 nan 0.000 0.429 50 I N 4.117 124.726 120.570 0.066 0.000 2.331 50 I HA 0.373 4.543 4.170 -0.000 0.000 0.292 50 I C -0.379 175.782 176.117 0.073 0.000 0.998 50 I CA -0.002 61.339 61.300 0.069 0.000 1.267 50 I CB 1.140 39.206 38.000 0.110 0.000 1.386 50 I HN 0.527 nan 8.210 nan 0.000 0.476 51 D N 7.508 127.905 120.400 -0.006 0.000 2.454 51 D HA 0.283 4.923 4.640 -0.000 0.000 0.247 51 D C -1.294 174.897 176.300 -0.181 0.000 1.129 51 D CA -0.335 53.653 54.000 -0.019 0.000 0.877 51 D CB 0.821 41.619 40.800 -0.004 0.000 1.082 51 D HN 0.228 nan 8.370 nan 0.000 0.537 52 F N 2.809 122.741 119.950 -0.031 0.000 2.449 52 F HA 0.189 4.716 4.527 -0.000 0.000 0.344 52 F C 1.321 177.116 175.800 -0.009 0.000 1.180 52 F CA -0.369 57.606 58.000 -0.042 0.000 1.209 52 F CB 1.285 40.210 39.000 -0.124 0.000 1.440 52 F HN 0.188 nan 8.300 nan 0.000 0.526 53 T N -2.747 111.876 114.554 0.116 0.000 1.944 53 T HA 0.328 4.678 4.350 -0.000 0.000 0.177 53 T C -0.525 174.262 174.700 0.146 0.000 0.694 53 T CA -0.254 61.912 62.100 0.109 0.000 1.337 53 T CB 0.711 69.624 68.868 0.074 0.000 3.196 53 T HN 0.307 nan 8.240 nan 0.000 0.405 54 H N 1.046 120.110 119.070 -0.009 0.000 2.954 54 H HA 0.298 4.854 4.556 -0.000 0.000 0.361 54 H C -2.321 172.964 175.328 -0.072 0.000 1.122 54 H CA -1.874 54.156 56.048 -0.030 0.000 1.217 54 H CB 2.460 32.208 29.762 -0.024 0.000 1.776 54 H HN 0.106 nan 8.280 nan 0.000 0.533 55 P HA -0.231 nan 4.420 nan 0.000 0.222 55 P C 0.594 177.738 177.300 -0.259 0.000 1.157 55 P CA 1.634 64.447 63.100 -0.478 0.000 0.905 55 P CB 0.357 31.711 31.700 -0.576 0.000 0.792 56 D N -1.678 118.675 120.400 -0.077 0.000 2.312 56 D HA -0.070 4.570 4.640 -0.000 0.000 0.211 56 D C 1.721 178.058 176.300 0.062 0.000 0.964 56 D CA 0.819 54.867 54.000 0.080 0.000 0.877 56 D CB -0.236 40.711 40.800 0.246 0.000 0.924 56 D HN 0.236 nan 8.370 nan 0.000 0.515 57 V N -3.075 116.877 119.914 0.062 0.000 3.570 57 V HA 0.154 4.274 4.120 -0.000 0.000 0.257 57 V C 1.977 178.079 176.094 0.014 0.000 1.272 57 V CA -0.087 62.234 62.300 0.035 0.000 1.079 57 V CB -0.024 31.824 31.823 0.042 0.000 0.829 57 V HN 0.008 nan 8.190 nan 0.000 0.454 58 V N 0.910 120.815 119.914 -0.014 0.000 2.392 58 V HA -0.227 3.893 4.120 -0.000 0.000 0.249 58 V C 2.647 178.783 176.094 0.070 0.000 1.059 58 V CA 2.837 65.141 62.300 0.007 0.000 1.051 58 V CB -0.170 31.622 31.823 -0.052 0.000 0.658 58 V HN 0.477 nan 8.190 nan 0.000 0.455 59 M N 0.211 119.846 119.600 0.059 0.000 2.080 59 M HA -0.087 4.393 4.480 -0.000 0.000 0.260 59 M C 2.326 178.721 176.300 0.158 0.000 1.068 59 M CA 2.059 57.490 55.300 0.218 0.000 1.109 59 M CB -2.160 30.575 32.600 0.224 0.000 1.342 59 M HN 0.454 nan 8.290 nan 0.000 0.405 60 G N 0.177 109.019 108.800 0.070 0.000 2.422 60 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.218 60 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.218 60 G C 1.457 176.342 174.900 -0.026 0.000 1.146 60 G CA 0.976 46.074 45.100 -0.004 0.000 0.769 60 G HN 0.393 nan 8.290 nan 0.000 0.547 61 N N 0.557 119.262 118.700 0.007 0.000 2.025 61 N HA -0.064 4.676 4.740 -0.000 0.000 0.194 61 N C 2.241 177.782 175.510 0.052 0.000 1.044 61 N CA 0.849 53.915 53.050 0.027 0.000 0.851 61 N CB -0.627 37.882 38.487 0.036 0.000 1.036 61 N HN 0.280 nan 8.380 nan 0.000 0.422 62 L N 1.057 122.314 121.223 0.058 0.000 2.012 62 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 62 L C 2.400 179.162 176.870 -0.181 0.000 1.073 62 L CA 1.350 56.224 54.840 0.057 0.000 0.748 62 L CB -0.411 41.797 42.059 0.249 0.000 0.891 62 L HN 0.341 nan 8.230 nan 0.000 0.431 63 E N -0.197 119.664 120.200 -0.566 0.000 2.070 63 E HA -0.309 4.041 4.350 -0.000 0.000 0.197 63 E C 2.126 178.428 176.600 -0.497 0.000 1.004 63 E CA 1.797 57.525 56.400 -1.121 0.000 0.805 63 E CB -0.174 28.776 29.700 -1.252 0.000 0.744 63 E HN 0.412 nan 8.360 nan 0.000 0.451 64 F N 0.927 120.669 119.950 -0.347 0.000 2.113 64 F HA -0.140 4.387 4.527 -0.000 0.000 0.297 64 F C 1.946 177.649 175.800 -0.162 0.000 1.103 64 F CA 1.291 59.163 58.000 -0.213 0.000 1.248 64 F CB -0.118 38.798 39.000 -0.140 0.000 0.999 64 F HN -0.009 nan 8.300 nan 0.000 0.475 65 L N -0.092 121.133 121.223 0.005 0.000 2.083 65 L HA -0.220 4.120 4.340 -0.000 0.000 0.209 65 L C 2.414 179.194 176.870 -0.150 0.000 1.083 65 L CA 1.292 56.107 54.840 -0.041 0.000 0.752 65 L CB -0.647 41.451 42.059 0.065 0.000 0.899 65 L HN 0.212 nan 8.230 nan 0.000 0.433 66 I N -0.177 120.309 120.570 -0.140 0.000 2.163 66 I HA -0.292 3.878 4.170 -0.000 0.000 0.240 66 I C 2.263 178.283 176.117 -0.163 0.000 1.081 66 I CA 1.406 62.645 61.300 -0.101 0.000 1.353 66 I CB -0.354 37.634 38.000 -0.020 0.000 1.054 66 I HN 0.245 nan 8.210 nan 0.000 0.407 67 D N 1.129 121.376 120.400 -0.255 0.000 2.190 67 D HA -0.210 4.430 4.640 -0.000 0.000 0.200 67 D C 1.682 177.813 176.300 -0.281 0.000 0.992 67 D CA 1.424 55.270 54.000 -0.258 0.000 0.854 67 D CB -0.146 40.465 40.800 -0.314 0.000 0.936 67 D HN 0.292 nan 8.370 nan 0.000 0.462 68 N N -0.906 117.564 118.700 -0.384 0.000 2.336 68 N HA 0.091 4.831 4.740 -0.000 0.000 0.189 68 N C 0.947 176.320 175.510 -0.228 0.000 1.113 68 N CA 0.667 53.512 53.050 -0.342 0.000 0.858 68 N CB 0.777 38.962 38.487 -0.502 0.000 0.970 68 N HN 0.274 nan 8.380 nan 0.000 0.471 69 G N 1.865 110.546 108.800 -0.198 0.000 2.221 69 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.265 69 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.265 69 G C -0.078 174.651 174.900 -0.285 0.000 1.041 69 G CA -0.064 44.922 45.100 -0.190 0.000 0.807 69 G HN 0.311 nan 8.290 nan 0.000 0.502 70 I N 1.927 122.364 120.570 -0.221 0.000 2.315 70 I HA 0.299 4.469 4.170 -0.000 0.000 0.291 70 I C 0.810 176.848 176.117 -0.131 0.000 1.006 70 I CA -1.176 60.004 61.300 -0.200 0.000 1.265 70 I CB 0.641 38.598 38.000 -0.071 0.000 1.387 70 I HN 0.073 nan 8.210 nan 0.000 0.475 71 H N 4.927 124.007 119.070 0.018 0.000 2.871 71 H HA 0.427 4.983 4.556 0.000 0.000 0.355 71 H C -0.012 175.339 175.328 0.037 0.000 1.092 71 H CA -0.254 55.810 56.048 0.027 0.000 1.420 71 H CB 0.864 30.642 29.762 0.027 0.000 1.400 71 H HN 0.695 nan 8.280 nan 0.000 0.604 72 A N 2.599 125.521 122.820 0.170 0.000 2.393 72 A HA 0.508 4.828 4.320 -0.000 0.000 0.306 72 A C -0.776 176.866 177.584 0.097 0.000 1.050 72 A CA -0.668 51.436 52.037 0.112 0.000 0.724 72 A CB 1.326 20.384 19.000 0.096 0.000 1.248 72 A HN 0.414 nan 8.150 nan 0.000 0.424 73 V N 3.078 123.039 119.914 0.079 0.000 2.326 73 V HA 0.426 4.546 4.120 -0.000 0.000 0.281 73 V C -0.523 175.568 176.094 -0.005 0.000 1.015 73 V CA -0.436 61.916 62.300 0.086 0.000 0.823 73 V CB 1.190 33.067 31.823 0.089 0.000 1.009 73 V HN 0.649 nan 8.190 nan 0.000 0.436 74 V N 3.772 123.701 119.914 0.025 0.000 2.384 74 V HA 0.606 4.726 4.120 -0.000 0.000 0.287 74 V C 1.050 177.068 176.094 -0.127 0.000 1.020 74 V CA 0.125 62.368 62.300 -0.095 0.000 0.850 74 V CB 1.374 33.200 31.823 0.004 0.000 0.987 74 V HN 0.841 nan 8.190 nan 0.000 0.436 75 G N 2.392 110.753 108.800 -0.731 0.000 2.939 75 G HA2 0.065 4.025 3.960 -0.000 0.000 0.216 75 G HA3 0.065 4.025 3.960 -0.000 0.000 0.216 75 G C 0.592 175.284 174.900 -0.345 0.000 1.125 75 G CA 0.083 44.741 45.100 -0.738 0.000 0.766 75 G HN 0.611 nan 8.290 nan 0.000 0.541 76 T N 2.216 116.604 114.554 -0.276 0.000 2.946 76 T HA 0.341 4.691 4.350 -0.000 0.000 0.312 76 T C 1.095 175.860 174.700 0.109 0.000 1.066 76 T CA 0.680 62.764 62.100 -0.026 0.000 1.138 76 T CB 1.151 70.013 68.868 -0.010 0.000 1.014 76 T HN 0.374 nan 8.240 nan 0.000 0.544 77 T N -0.822 113.745 114.554 0.022 0.000 2.891 77 T HA 0.600 4.950 4.350 -0.000 0.000 0.294 77 T C 1.292 175.869 174.700 -0.205 0.000 1.065 77 T CA -0.195 61.921 62.100 0.026 0.000 0.936 77 T CB 0.501 69.382 68.868 0.023 0.000 1.415 77 T HN 1.293 nan 8.240 nan 0.000 0.572 78 G N -0.330 108.360 108.800 -0.183 0.000 2.137 78 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.237 78 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.237 78 G C -0.162 174.481 174.900 -0.429 0.000 1.002 78 G CA -0.337 44.582 45.100 -0.302 0.000 0.702 78 G HN 0.648 nan 8.290 nan 0.000 0.515 79 F N 2.742 122.554 119.950 -0.230 0.000 2.377 79 F HA 0.451 4.978 4.527 -0.000 0.000 0.360 79 F C 1.498 177.004 175.800 -0.490 0.000 1.147 79 F CA 0.353 58.066 58.000 -0.477 0.000 1.170 79 F CB 0.817 39.421 39.000 -0.661 0.000 1.339 79 F HN 0.218 nan 8.300 nan 0.000 0.552 80 T N -0.430 113.974 114.554 -0.250 0.000 2.881 80 T HA 0.521 4.871 4.350 -0.000 0.000 0.278 80 T C 1.336 176.009 174.700 -0.046 0.000 0.982 80 T CA -0.365 61.671 62.100 -0.106 0.000 0.989 80 T CB 1.655 70.472 68.868 -0.084 0.000 1.058 80 T HN 0.493 nan 8.240 nan 0.000 0.529 81 A N 0.832 123.721 122.820 0.115 0.000 1.917 81 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 81 A C 2.210 179.868 177.584 0.123 0.000 1.182 81 A CA 2.099 54.258 52.037 0.204 0.000 0.633 81 A CB -1.207 17.868 19.000 0.125 0.000 0.819 81 A HN 1.049 nan 8.150 nan 0.000 0.448 82 E N -0.463 119.753 120.200 0.027 0.000 2.152 82 E HA -0.144 4.206 4.350 -0.000 0.000 0.192 82 E C 2.046 178.615 176.600 -0.052 0.000 0.983 82 E CA 0.886 57.276 56.400 -0.016 0.000 0.818 82 E CB -0.289 29.388 29.700 -0.038 0.000 0.758 82 E HN 0.575 nan 8.360 nan 0.000 0.467 83 R N 0.089 120.541 120.500 -0.080 0.000 2.073 83 R HA -0.065 4.275 4.340 -0.000 0.000 0.234 83 R C 2.218 178.514 176.300 -0.007 0.000 1.134 83 R CA 1.795 57.842 56.100 -0.089 0.000 0.952 83 R CB -0.546 29.663 30.300 -0.153 0.000 0.850 83 R HN 0.259 nan 8.270 nan 0.000 0.433 84 F N 1.503 121.520 119.950 0.111 0.000 2.095 84 F HA -0.266 4.261 4.527 -0.000 0.000 0.298 84 F C 2.832 178.613 175.800 -0.032 0.000 1.104 84 F CA 1.245 59.264 58.000 0.031 0.000 1.232 84 F CB -0.295 38.708 39.000 0.005 0.000 0.987 84 F HN 0.096 nan 8.300 nan 0.000 0.475 85 Q N -0.137 119.747 119.800 0.140 0.000 2.062 85 Q HA -0.345 3.995 4.340 -0.000 0.000 0.209 85 Q C 2.173 178.113 176.000 -0.101 0.000 0.996 85 Q CA 2.130 57.941 55.803 0.012 0.000 0.859 85 Q CB -0.398 28.330 28.738 -0.017 0.000 0.920 85 Q HN 0.313 nan 8.270 nan 0.000 0.415 86 Q N 0.311 119.990 119.800 -0.201 0.000 2.096 86 Q HA -0.136 4.204 4.340 -0.000 0.000 0.204 86 Q C 1.909 177.542 176.000 -0.612 0.000 0.982 86 Q CA 1.540 57.030 55.803 -0.522 0.000 0.850 86 Q CB -0.233 28.126 28.738 -0.632 0.000 0.901 86 Q HN 0.236 nan 8.270 nan 0.000 0.422 87 V N 0.868 120.667 119.914 -0.191 0.000 2.295 87 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 87 V C 2.131 178.298 176.094 0.122 0.000 1.049 87 V CA 2.227 64.601 62.300 0.125 0.000 1.024 87 V CB -0.591 31.375 31.823 0.239 0.000 0.648 87 V HN 0.450 nan 8.190 nan 0.000 0.447 88 E N -0.138 120.096 120.200 0.056 0.000 2.118 88 E HA -0.226 4.124 4.350 -0.000 0.000 0.195 88 E C 2.403 179.017 176.600 0.024 0.000 0.992 88 E CA 1.557 57.983 56.400 0.044 0.000 0.804 88 E CB -0.243 29.471 29.700 0.023 0.000 0.741 88 E HN 0.547 nan 8.360 nan 0.000 0.458 89 S N -0.086 115.579 115.700 -0.058 0.000 2.383 89 S HA -0.123 4.347 4.470 -0.000 0.000 0.227 89 S C 1.553 176.169 174.600 0.028 0.000 1.026 89 S CA 0.641 58.796 58.200 -0.075 0.000 0.981 89 S CB -0.172 62.912 63.200 -0.193 0.000 0.818 89 S HN 0.381 nan 8.310 nan 0.000 0.472 90 W N 1.406 122.727 121.300 0.036 0.000 2.402 90 W HA 0.133 4.793 4.660 0.000 0.000 0.286 90 W C 1.952 178.484 176.519 0.021 0.000 1.221 90 W CA 0.186 57.548 57.345 0.028 0.000 1.257 90 W CB -1.082 28.400 29.460 0.036 0.000 1.120 90 W HN 0.357 nan 8.180 nan 0.000 0.551 91 L N -0.556 120.810 121.223 0.237 0.000 2.395 91 L HA -0.126 4.214 4.340 -0.000 0.000 0.218 91 L C 2.157 179.085 176.870 0.097 0.000 1.130 91 L CA 0.182 55.112 54.840 0.149 0.000 0.826 91 L CB -0.691 41.442 42.059 0.123 0.000 0.941 91 L HN -0.275 nan 8.230 nan 0.000 0.451 92 V N 0.207 120.173 119.914 0.086 0.000 2.407 92 V HA -0.293 3.827 4.120 -0.000 0.000 0.248 92 V C 2.671 178.800 176.094 0.059 0.000 1.055 92 V CA 1.888 64.223 62.300 0.058 0.000 1.049 92 V CB -0.694 31.155 31.823 0.044 0.000 0.662 92 V HN 0.509 nan 8.190 nan 0.000 0.455 93 A N -1.101 121.767 122.820 0.079 0.000 2.014 93 A HA -0.050 4.270 4.320 -0.000 0.000 0.218 93 A C 1.365 178.975 177.584 0.044 0.000 1.163 93 A CA 1.015 53.090 52.037 0.063 0.000 0.652 93 A CB -0.021 19.028 19.000 0.081 0.000 0.808 93 A HN 0.439 nan 8.150 nan 0.000 0.449 94 K N -0.441 119.991 120.400 0.052 0.000 2.762 94 K HA 0.258 4.578 4.320 -0.000 0.000 0.180 94 K C -2.525 174.102 176.600 0.045 0.000 1.067 94 K CA -1.470 54.837 56.287 0.034 0.000 0.973 94 K CB 1.271 33.784 32.500 0.022 0.000 1.290 94 K HN 0.095 nan 8.250 nan 0.000 0.604 95 P HA -0.112 nan 4.420 nan 0.000 0.218 95 P C 0.737 178.067 177.300 0.051 0.000 1.149 95 P CA 1.144 64.269 63.100 0.041 0.000 0.817 95 P CB 0.311 32.029 31.700 0.030 0.000 0.785 96 N N -1.771 116.962 118.700 0.055 0.000 2.314 96 N HA 0.024 4.764 4.740 -0.000 0.000 0.200 96 N C -0.450 175.157 175.510 0.162 0.000 1.135 96 N CA 0.239 53.340 53.050 0.085 0.000 0.835 96 N CB -0.230 38.298 38.487 0.069 0.000 0.989 96 N HN -0.032 nan 8.380 nan 0.000 0.478 97 T N -0.325 114.310 114.554 0.135 0.000 2.845 97 T HA 0.330 4.680 4.350 -0.000 0.000 0.288 97 T C -0.244 174.599 174.700 0.239 0.000 0.980 97 T CA -0.300 61.922 62.100 0.204 0.000 1.071 97 T CB 1.342 70.257 68.868 0.079 0.000 0.941 97 T HN -0.121 nan 8.240 nan 0.000 0.487 98 S N 2.132 118.077 115.700 0.408 0.000 2.437 98 S HA 0.563 5.033 4.470 -0.000 0.000 0.305 98 S C -0.424 174.259 174.600 0.139 0.000 1.109 98 S CA -0.692 57.585 58.200 0.128 0.000 1.099 98 S CB 0.920 64.035 63.200 -0.143 0.000 1.004 98 S HN 0.477 nan 8.310 nan 0.000 0.475 99 V N 4.702 124.666 119.914 0.083 0.000 2.487 99 V HA 0.497 4.617 4.120 -0.000 0.000 0.298 99 V C -0.586 175.525 176.094 0.028 0.000 1.028 99 V CA -0.683 61.660 62.300 0.071 0.000 0.860 99 V CB 1.569 33.443 31.823 0.084 0.000 0.991 99 V HN 0.753 nan 8.190 nan 0.000 0.427 100 L N 6.469 127.711 121.223 0.032 0.000 2.305 100 L HA 0.687 5.027 4.340 -0.000 0.000 0.284 100 L C -0.883 175.989 176.870 0.003 0.000 1.013 100 L CA -0.032 54.815 54.840 0.012 0.000 0.819 100 L CB 1.210 43.301 42.059 0.054 0.000 1.227 100 L HN 0.574 nan 8.230 nan 0.000 0.417 101 I N 5.331 125.858 120.570 -0.072 0.000 2.410 101 I HA 0.669 4.839 4.170 -0.000 0.000 0.286 101 I C -0.439 175.607 176.117 -0.120 0.000 1.009 101 I CA -0.316 60.902 61.300 -0.135 0.000 1.111 101 I CB 1.802 39.583 38.000 -0.365 0.000 1.262 101 I HN 0.697 nan 8.210 nan 0.000 0.443 102 A N 8.029 130.770 122.820 -0.131 0.000 2.393 102 A HA 0.779 5.099 4.320 -0.000 0.000 0.306 102 A C -2.279 175.220 177.584 -0.141 0.000 1.050 102 A CA -1.327 50.534 52.037 -0.294 0.000 0.724 102 A CB 1.342 19.860 19.000 -0.805 0.000 1.248 102 A HN 0.513 nan 8.150 nan 0.000 0.424 103 P HA 0.061 nan 4.420 nan 0.000 0.245 103 P C -0.330 176.998 177.300 0.047 0.000 1.212 103 P CA 0.592 63.713 63.100 0.035 0.000 0.774 103 P CB 0.160 31.887 31.700 0.045 0.000 0.999 104 N N -0.678 117.978 118.700 -0.073 0.000 2.666 104 N HA 0.125 4.865 4.740 -0.000 0.000 0.260 104 N C -1.086 174.328 175.510 -0.159 0.000 1.077 104 N CA -0.362 52.693 53.050 0.008 0.000 1.026 104 N CB 0.325 38.815 38.487 0.004 0.000 1.653 104 N HN -0.290 nan 8.380 nan 0.000 0.533 105 F N 0.573 120.620 119.950 0.162 0.000 2.682 105 F HA 0.436 4.963 4.527 0.000 0.000 0.308 105 F C 1.324 177.224 175.800 0.166 0.000 1.093 105 F CA -0.174 57.934 58.000 0.180 0.000 1.244 105 F CB 0.690 39.860 39.000 0.284 0.000 1.052 105 F HN 0.480 nan 8.300 nan 0.000 0.573 106 A N 0.945 123.928 122.820 0.272 0.000 2.395 106 A HA 0.300 4.620 4.320 -0.000 0.000 0.286 106 A C 1.383 178.980 177.584 0.023 0.000 1.193 106 A CA -0.176 51.967 52.037 0.177 0.000 0.852 106 A CB -0.316 18.812 19.000 0.213 0.000 1.118 106 A HN 0.446 nan 8.150 nan 0.000 0.524 107 I N 3.017 123.604 120.570 0.029 0.000 2.208 107 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 107 I C 2.607 178.635 176.117 -0.148 0.000 1.097 107 I CA 1.845 63.119 61.300 -0.043 0.000 1.363 107 I CB -0.292 37.707 38.000 -0.002 0.000 1.051 107 I HN 0.740 nan 8.210 nan 0.000 0.413 108 G N 0.322 109.024 108.800 -0.163 0.000 2.422 108 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.218 108 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.218 108 G C 1.849 176.311 174.900 -0.731 0.000 1.146 108 G CA 0.840 45.750 45.100 -0.317 0.000 0.769 108 G HN 0.506 nan 8.290 nan 0.000 0.547 109 A N 0.110 122.358 122.820 -0.953 0.000 1.898 109 A HA 0.105 4.425 4.320 -0.000 0.000 0.216 109 A C 2.607 180.016 177.584 -0.291 0.000 1.181 109 A CA 1.767 53.443 52.037 -0.603 0.000 0.620 109 A CB -0.610 18.231 19.000 -0.264 0.000 0.819 109 A HN 0.248 nan 8.150 nan 0.000 0.442 110 V N 0.111 119.881 119.914 -0.241 0.000 2.295 110 V HA -0.261 3.859 4.120 -0.000 0.000 0.246 110 V C 2.576 178.517 176.094 -0.255 0.000 1.049 110 V CA 1.970 64.155 62.300 -0.193 0.000 1.024 110 V CB -0.803 30.919 31.823 -0.168 0.000 0.648 110 V HN 0.557 nan 8.190 nan 0.000 0.447 111 L N 0.229 121.233 121.223 -0.365 0.000 2.017 111 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 111 L C 2.786 179.110 176.870 -0.911 0.000 1.073 111 L CA 1.970 56.401 54.840 -0.682 0.000 0.745 111 L CB -0.709 40.981 42.059 -0.615 0.000 0.894 111 L HN 0.474 nan 8.230 nan 0.000 0.432 112 S N -0.208 115.215 115.700 -0.462 0.000 2.370 112 S HA -0.293 4.177 4.470 -0.000 0.000 0.226 112 S C 2.040 176.616 174.600 -0.039 0.000 1.033 112 S CA 1.804 59.911 58.200 -0.155 0.000 1.011 112 S CB -0.217 62.962 63.200 -0.035 0.000 0.852 112 S HN 0.303 nan 8.310 nan 0.000 0.457 113 M N 0.879 120.435 119.600 -0.074 0.000 2.132 113 M HA -0.027 4.453 4.480 -0.000 0.000 0.263 113 M C 1.906 178.237 176.300 0.053 0.000 1.065 113 M CA 2.421 57.726 55.300 0.008 0.000 1.122 113 M CB -0.886 31.705 32.600 -0.016 0.000 1.365 113 M HN 0.663 nan 8.290 nan 0.000 0.411 114 H N -0.713 118.291 119.070 -0.109 0.000 2.389 114 H HA -0.077 4.479 4.556 0.000 0.000 0.299 114 H C 1.609 177.033 175.328 0.160 0.000 1.081 114 H CA 2.267 58.297 56.048 -0.030 0.000 1.345 114 H CB -0.360 29.331 29.762 -0.117 0.000 1.393 114 H HN 0.500 nan 8.280 nan 0.000 0.520 115 F N 0.106 120.121 119.950 0.110 0.000 2.134 115 F HA -0.160 4.367 4.527 0.000 0.000 0.299 115 F C 2.852 178.699 175.800 0.078 0.000 1.097 115 F CA 0.172 58.215 58.000 0.071 0.000 1.264 115 F CB -0.319 38.756 39.000 0.125 0.000 1.001 115 F HN 0.373 nan 8.300 nan 0.000 0.479 116 A N 0.361 123.387 122.820 0.344 0.000 1.877 116 A HA -0.238 4.082 4.320 -0.000 0.000 0.216 116 A C 2.131 179.874 177.584 0.265 0.000 1.186 116 A CA 1.827 54.114 52.037 0.416 0.000 0.620 116 A CB -0.772 18.435 19.000 0.345 0.000 0.822 116 A HN 0.307 nan 8.150 nan 0.000 0.443 117 K N -0.636 119.843 120.400 0.132 0.000 2.044 117 K HA -0.245 4.075 4.320 -0.000 0.000 0.210 117 K C 2.327 178.928 176.600 0.001 0.000 1.049 117 K CA 1.957 58.272 56.287 0.047 0.000 0.927 117 K CB -0.219 32.271 32.500 -0.016 0.000 0.713 117 K HN 0.617 nan 8.250 nan 0.000 0.443 118 Q N -0.759 119.016 119.800 -0.041 0.000 2.079 118 Q HA -0.112 4.228 4.340 -0.000 0.000 0.200 118 Q C 2.058 178.101 176.000 0.071 0.000 0.974 118 Q CA 1.360 57.152 55.803 -0.018 0.000 0.840 118 Q CB -0.032 28.677 28.738 -0.049 0.000 0.898 118 Q HN 0.429 nan 8.270 nan 0.000 0.430 119 A N 0.837 123.654 122.820 -0.005 0.000 2.014 119 A HA 0.004 4.324 4.320 -0.000 0.000 0.218 119 A C 2.269 179.744 177.584 -0.182 0.000 1.163 119 A CA 1.183 53.160 52.037 -0.101 0.000 0.652 119 A CB -0.492 18.197 19.000 -0.518 0.000 0.808 119 A HN 0.378 nan 8.150 nan 0.000 0.449 120 A N 1.469 124.169 122.820 -0.199 0.000 1.903 120 A HA -0.265 4.055 4.320 -0.000 0.000 0.219 120 A C 2.167 179.756 177.584 0.008 0.000 1.191 120 A CA 2.063 54.088 52.037 -0.019 0.000 0.638 120 A CB -0.634 18.454 19.000 0.148 0.000 0.823 120 A HN 0.734 nan 8.150 nan 0.000 0.451 121 R N -1.870 118.542 120.500 -0.147 0.000 2.328 121 R HA 0.047 4.387 4.340 -0.000 0.000 0.207 121 R C 1.044 177.098 176.300 -0.411 0.000 1.056 121 R CA 1.475 57.397 56.100 -0.297 0.000 1.016 121 R CB -0.594 29.432 30.300 -0.456 0.000 0.872 121 R HN 0.464 nan 8.270 nan 0.000 0.471 122 F N -0.307 119.559 119.950 -0.141 0.000 2.776 122 F HA 0.333 4.860 4.527 -0.000 0.000 0.300 122 F C 0.040 175.472 175.800 -0.613 0.000 1.116 122 F CA -0.271 57.501 58.000 -0.380 0.000 1.375 122 F CB 0.460 39.156 39.000 -0.508 0.000 1.109 122 F HN -0.143 nan 8.300 nan 0.000 0.585 123 F N -0.264 119.728 119.950 0.071 0.000 2.551 123 F HA 0.270 4.797 4.527 -0.000 0.000 0.316 123 F C 0.835 176.700 175.800 0.108 0.000 1.089 123 F CA -1.139 56.927 58.000 0.111 0.000 0.915 123 F CB 1.175 40.284 39.000 0.182 0.000 1.186 123 F HN -0.264 nan 8.300 nan 0.000 0.456 124 D N 0.519 121.082 120.400 0.272 0.000 2.144 124 D HA -0.043 4.597 4.640 -0.000 0.000 0.200 124 D C 0.147 176.563 176.300 0.193 0.000 0.978 124 D CA 1.256 55.362 54.000 0.177 0.000 0.833 124 D CB 0.198 41.075 40.800 0.130 0.000 0.961 124 D HN 0.236 nan 8.370 nan 0.000 0.470 125 S N -0.577 115.272 115.700 0.247 0.000 2.500 125 S HA 0.729 5.199 4.470 -0.000 0.000 0.301 125 S C -0.582 174.136 174.600 0.198 0.000 1.092 125 S CA -0.817 57.490 58.200 0.179 0.000 1.030 125 S CB 2.631 65.904 63.200 0.123 0.000 1.031 125 S HN 0.214 nan 8.310 nan 0.000 0.483 126 A N 2.657 125.536 122.820 0.098 0.000 2.398 126 A HA 0.784 5.104 4.320 -0.000 0.000 0.301 126 A C -0.838 176.673 177.584 -0.121 0.000 1.041 126 A CA -0.703 51.283 52.037 -0.085 0.000 0.711 126 A CB 1.213 20.218 19.000 0.008 0.000 1.240 126 A HN 0.731 nan 8.150 nan 0.000 0.420 127 E N 0.652 120.728 120.200 -0.207 0.000 2.393 127 E HA 0.585 4.935 4.350 -0.000 0.000 0.273 127 E C -1.448 175.080 176.600 -0.120 0.000 0.918 127 E CA -0.897 55.447 56.400 -0.093 0.000 0.773 127 E CB 2.643 32.353 29.700 0.017 0.000 1.275 127 E HN 0.385 nan 8.360 nan 0.000 0.451 128 V N 2.553 122.445 119.914 -0.038 0.000 2.495 128 V HA 0.470 4.590 4.120 -0.000 0.000 0.298 128 V C -0.321 175.822 176.094 0.081 0.000 1.031 128 V CA -0.619 61.672 62.300 -0.015 0.000 0.871 128 V CB 1.356 33.168 31.823 -0.018 0.000 0.988 128 V HN 0.512 nan 8.190 nan 0.000 0.432 129 I N 4.525 125.138 120.570 0.072 0.000 2.382 129 I HA 0.484 4.654 4.170 -0.000 0.000 0.286 129 I C -0.306 175.863 176.117 0.087 0.000 1.002 129 I CA -0.542 60.820 61.300 0.103 0.000 1.135 129 I CB 1.861 39.894 38.000 0.054 0.000 1.288 129 I HN 0.798 nan 8.210 nan 0.000 0.448 130 E N 7.294 127.563 120.200 0.116 0.000 2.202 130 E HA 0.778 5.128 4.350 -0.000 0.000 0.272 130 E C -1.504 175.187 176.600 0.151 0.000 0.951 130 E CA -0.718 55.770 56.400 0.147 0.000 0.813 130 E CB 1.825 31.661 29.700 0.226 0.000 1.151 130 E HN 0.373 nan 8.360 nan 0.000 0.398 131 L N 2.557 123.835 121.223 0.091 0.000 2.439 131 L HA 0.551 4.891 4.340 -0.000 0.000 0.270 131 L C -0.956 175.907 176.870 -0.012 0.000 0.972 131 L CA -0.546 54.337 54.840 0.072 0.000 0.836 131 L CB 1.581 43.636 42.059 -0.006 0.000 1.255 131 L HN 0.639 nan 8.230 nan 0.000 0.404 132 H N -1.306 117.820 119.070 0.094 0.000 2.946 132 H HA 0.521 5.077 4.556 -0.000 0.000 0.365 132 H C -0.709 174.631 175.328 0.021 0.000 1.197 132 H CA -0.960 55.131 56.048 0.072 0.000 1.131 132 H CB 1.240 30.947 29.762 -0.091 0.000 1.849 132 H HN 0.744 nan 8.280 nan 0.000 0.555 133 H N 0.175 119.396 119.070 0.252 0.000 3.058 133 H HA 0.022 4.578 4.556 0.000 0.000 0.347 133 H C -2.043 173.364 175.328 0.132 0.000 1.087 133 H CA -1.287 54.877 56.048 0.192 0.000 1.375 133 H CB 0.245 30.152 29.762 0.242 0.000 1.312 133 H HN 0.375 nan 8.280 nan 0.000 0.607 134 P HA -0.014 nan 4.420 nan 0.000 0.255 134 P C -0.229 176.926 177.300 -0.241 0.000 1.427 134 P CA 0.597 63.611 63.100 -0.143 0.000 0.863 134 P CB 0.025 31.629 31.700 -0.160 0.000 1.444 135 H N -1.156 118.028 119.070 0.189 0.000 2.594 135 H HA 0.211 4.767 4.556 0.000 0.000 0.279 135 H C 0.584 176.001 175.328 0.148 0.000 1.042 135 H CA -0.290 55.893 56.048 0.226 0.000 1.177 135 H CB 0.839 30.793 29.762 0.319 0.000 1.524 135 H HN 0.217 nan 8.280 nan 0.000 0.537 136 K N 1.283 121.653 120.400 -0.050 0.000 2.258 136 K HA 0.356 4.676 4.320 -0.000 0.000 0.284 136 K C 0.939 177.512 176.600 -0.044 0.000 1.051 136 K CA -0.102 56.127 56.287 -0.096 0.000 0.923 136 K CB 1.189 33.451 32.500 -0.396 0.000 1.046 136 K HN 0.051 nan 8.250 nan 0.000 0.474 137 A N 4.015 126.838 122.820 0.004 0.000 1.968 137 A HA -0.074 4.246 4.320 -0.000 0.000 0.217 137 A C 0.230 177.799 177.584 -0.024 0.000 1.169 137 A CA 1.323 53.361 52.037 0.002 0.000 0.638 137 A CB -0.282 18.732 19.000 0.023 0.000 0.812 137 A HN 0.903 nan 8.150 nan 0.000 0.446 138 D N -1.220 119.151 120.400 -0.049 0.000 2.248 138 D HA 0.594 5.234 4.640 -0.000 0.000 0.246 138 D C -0.764 175.489 176.300 -0.079 0.000 1.027 138 D CA -0.091 53.878 54.000 -0.052 0.000 0.853 138 D CB 1.825 42.601 40.800 -0.039 0.000 1.243 138 D HN 0.191 nan 8.370 nan 0.000 0.462 139 A N 2.528 125.317 122.820 -0.052 0.000 2.381 139 A HA 0.636 4.956 4.320 -0.000 0.000 0.299 139 A C -2.534 175.032 177.584 -0.030 0.000 1.049 139 A CA -1.015 50.995 52.037 -0.045 0.000 0.715 139 A CB 1.192 20.173 19.000 -0.032 0.000 1.222 139 A HN 0.582 nan 8.150 nan 0.000 0.428 140 P HA 0.449 nan 4.420 nan 0.000 0.279 140 P C 0.346 177.623 177.300 -0.039 0.000 1.276 140 P CA -0.265 62.823 63.100 -0.020 0.000 0.801 140 P CB 0.750 32.448 31.700 -0.004 0.000 1.127 141 S N -1.166 114.504 115.700 -0.050 0.000 2.569 141 S HA 0.131 4.601 4.470 -0.000 0.000 0.274 141 S C 1.647 176.249 174.600 0.003 0.000 1.353 141 S CA 0.079 58.240 58.200 -0.066 0.000 1.023 141 S CB -0.096 63.087 63.200 -0.028 0.000 0.876 141 S HN 0.678 nan 8.310 nan 0.000 0.540 142 G N 0.908 109.716 108.800 0.013 0.000 2.442 142 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.219 142 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.219 142 G C 1.246 176.178 174.900 0.053 0.000 1.141 142 G CA 1.147 46.267 45.100 0.033 0.000 0.763 142 G HN 0.764 nan 8.290 nan 0.000 0.554 143 T N 1.467 116.068 114.554 0.078 0.000 2.777 143 T HA 0.061 4.411 4.350 -0.000 0.000 0.266 143 T C 2.824 177.572 174.700 0.079 0.000 1.040 143 T CA 1.406 63.561 62.100 0.091 0.000 1.141 143 T CB -0.301 68.646 68.868 0.132 0.000 0.868 143 T HN 0.370 nan 8.240 nan 0.000 0.444 144 A N 1.445 124.316 122.820 0.085 0.000 1.898 144 A HA 0.206 4.526 4.320 -0.000 0.000 0.216 144 A C 2.642 180.248 177.584 0.036 0.000 1.181 144 A CA 1.747 53.823 52.037 0.066 0.000 0.620 144 A CB -1.105 17.940 19.000 0.074 0.000 0.819 144 A HN 0.491 nan 8.150 nan 0.000 0.442 145 A N -0.269 122.569 122.820 0.029 0.000 1.877 145 A HA -0.194 4.126 4.320 -0.000 0.000 0.216 145 A C 2.243 179.842 177.584 0.024 0.000 1.186 145 A CA 1.845 53.892 52.037 0.018 0.000 0.620 145 A CB -0.556 18.452 19.000 0.014 0.000 0.822 145 A HN 0.536 nan 8.150 nan 0.000 0.443 146 R N -0.938 119.582 120.500 0.034 0.000 2.096 146 R HA -0.148 4.192 4.340 -0.000 0.000 0.240 146 R C 2.257 178.579 176.300 0.036 0.000 1.139 146 R CA 2.228 58.350 56.100 0.036 0.000 0.952 146 R CB -0.613 29.712 30.300 0.042 0.000 0.854 146 R HN 0.553 nan 8.270 nan 0.000 0.436 147 T N 0.337 114.914 114.554 0.039 0.000 2.674 147 T HA -0.135 4.215 4.350 -0.000 0.000 0.265 147 T C 1.816 176.538 174.700 0.036 0.000 1.039 147 T CA 1.406 63.530 62.100 0.041 0.000 1.150 147 T CB -0.381 68.513 68.868 0.042 0.000 0.864 147 T HN 0.465 nan 8.240 nan 0.000 0.427 148 A N 1.852 124.685 122.820 0.021 0.000 1.908 148 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 148 A C 2.254 179.852 177.584 0.023 0.000 1.181 148 A CA 1.731 53.776 52.037 0.012 0.000 0.627 148 A CB -0.474 18.523 19.000 -0.005 0.000 0.818 148 A HN 0.499 nan 8.150 nan 0.000 0.445 149 K N -0.466 119.949 120.400 0.024 0.000 2.057 149 K HA -0.027 4.293 4.320 -0.000 0.000 0.207 149 K C 1.891 178.510 176.600 0.032 0.000 1.049 149 K CA 1.360 57.662 56.287 0.025 0.000 0.931 149 K CB -0.396 32.118 32.500 0.024 0.000 0.714 149 K HN 0.445 nan 8.250 nan 0.000 0.440 150 L N 0.892 122.137 121.223 0.038 0.000 2.046 150 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 150 L C 2.371 179.277 176.870 0.060 0.000 1.077 150 L CA 1.163 56.029 54.840 0.043 0.000 0.747 150 L CB -0.378 41.708 42.059 0.045 0.000 0.896 150 L HN 0.172 nan 8.230 nan 0.000 0.432 151 I N -0.278 120.341 120.570 0.082 0.000 2.163 151 I HA -0.319 3.851 4.170 -0.000 0.000 0.243 151 I C 2.794 178.966 176.117 0.092 0.000 1.085 151 I CA 1.315 62.689 61.300 0.123 0.000 1.347 151 I CB -0.505 37.586 38.000 0.152 0.000 1.044 151 I HN 0.210 nan 8.210 nan 0.000 0.408 152 A N 0.389 123.246 122.820 0.062 0.000 1.908 152 A HA -0.290 4.030 4.320 -0.000 0.000 0.218 152 A C 2.202 179.806 177.584 0.034 0.000 1.181 152 A CA 2.201 54.265 52.037 0.045 0.000 0.627 152 A CB -0.616 18.402 19.000 0.030 0.000 0.818 152 A HN 0.469 nan 8.150 nan 0.000 0.445 153 E N 0.477 120.695 120.200 0.029 0.000 2.038 153 E HA -0.102 4.248 4.350 -0.000 0.000 0.195 153 E C 1.951 178.559 176.600 0.013 0.000 1.000 153 E CA 1.845 58.256 56.400 0.018 0.000 0.803 153 E CB -0.579 29.131 29.700 0.017 0.000 0.750 153 E HN 0.458 nan 8.360 nan 0.000 0.448 154 A N 0.321 123.154 122.820 0.022 0.000 2.076 154 A HA -0.120 4.200 4.320 -0.000 0.000 0.220 154 A C 1.835 179.417 177.584 -0.004 0.000 1.160 154 A CA 1.475 53.516 52.037 0.007 0.000 0.653 154 A CB -0.379 18.635 19.000 0.024 0.000 0.801 154 A HN 0.210 nan 8.150 nan 0.000 0.455 155 R N -0.469 120.041 120.500 0.018 0.000 2.515 155 R HA 0.132 4.472 4.340 -0.000 0.000 0.294 155 R C 0.165 176.466 176.300 0.002 0.000 1.021 155 R CA -0.269 55.837 56.100 0.011 0.000 1.081 155 R CB 0.116 30.444 30.300 0.047 0.000 1.263 155 R HN 0.328 nan 8.270 nan 0.000 0.557 156 K N 0.882 121.280 120.400 -0.004 0.000 2.491 156 K HA -0.066 4.254 4.320 -0.000 0.000 0.279 156 K C 0.692 177.283 176.600 -0.014 0.000 1.026 156 K CA 1.231 57.514 56.287 -0.006 0.000 1.070 156 K CB 0.264 32.758 32.500 -0.008 0.000 0.887 156 K HN 0.450 nan 8.250 nan 0.000 0.481 157 G N 3.355 112.149 108.800 -0.010 0.000 2.148 157 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.254 157 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.254 157 G C -0.030 174.860 174.900 -0.017 0.000 0.981 157 G CA 0.341 45.433 45.100 -0.014 0.000 0.670 157 G HN 0.513 nan 8.290 nan 0.000 0.528 158 L N 0.312 121.527 121.223 -0.014 0.000 2.358 158 L HA 0.563 4.903 4.340 -0.000 0.000 0.268 158 L C -1.451 175.422 176.870 0.005 0.000 1.032 158 L CA -2.401 52.433 54.840 -0.011 0.000 0.805 158 L CB 0.887 42.937 42.059 -0.016 0.000 1.253 158 L HN -0.108 nan 8.230 nan 0.000 0.452 159 P HA 0.122 nan 4.420 nan 0.000 0.269 159 P C -2.470 174.846 177.300 0.027 0.000 1.217 159 P CA -0.690 62.420 63.100 0.017 0.000 0.783 159 P CB -0.395 31.317 31.700 0.019 0.000 0.898 160 P HA 0.102 nan 4.420 nan 0.000 0.274 160 P C -0.543 176.782 177.300 0.042 0.000 1.246 160 P CA -0.331 62.788 63.100 0.032 0.000 0.795 160 P CB 0.384 32.098 31.700 0.023 0.000 1.006 161 N N 1.648 120.377 118.700 0.048 0.000 2.294 161 N HA 0.031 4.771 4.740 -0.000 0.000 0.263 161 N C -1.891 173.646 175.510 0.045 0.000 1.281 161 N CA -0.318 52.766 53.050 0.056 0.000 0.846 161 N CB -1.053 37.465 38.487 0.051 0.000 1.061 161 N HN 0.350 nan 8.380 nan 0.000 0.478 162 P HA 0.116 nan 4.420 nan 0.000 0.268 162 P C -0.678 176.645 177.300 0.037 0.000 1.204 162 P CA 0.268 63.392 63.100 0.040 0.000 0.768 162 P CB 0.646 32.372 31.700 0.044 0.000 0.842 163 D N 1.642 122.060 120.400 0.030 0.000 2.548 163 D HA 0.332 4.972 4.640 -0.000 0.000 0.214 163 D C -0.277 176.036 176.300 0.023 0.000 1.345 163 D CA -0.527 53.490 54.000 0.028 0.000 0.945 163 D CB 0.944 41.761 40.800 0.028 0.000 1.499 163 D HN 0.216 nan 8.370 nan 0.000 0.579 164 A N 2.711 125.543 122.820 0.021 0.000 2.370 164 A HA 0.244 4.564 4.320 -0.000 0.000 0.238 164 A C 0.716 178.310 177.584 0.016 0.000 1.289 164 A CA -0.076 51.971 52.037 0.018 0.000 0.885 164 A CB -0.240 18.770 19.000 0.017 0.000 0.961 164 A HN 0.409 nan 8.150 nan 0.000 0.499 165 T N 1.728 116.293 114.554 0.018 0.000 2.831 165 T HA 0.176 4.526 4.350 -0.000 0.000 0.291 165 T C 1.408 176.116 174.700 0.013 0.000 0.981 165 T CA 0.979 63.088 62.100 0.016 0.000 1.174 165 T CB 0.501 69.380 68.868 0.020 0.000 0.929 165 T HN 0.601 nan 8.240 nan 0.000 0.532 166 S N 1.038 116.745 115.700 0.011 0.000 2.549 166 S HA 0.162 4.632 4.470 -0.000 0.000 0.225 166 S C 0.836 175.442 174.600 0.009 0.000 1.039 166 S CA -0.370 57.836 58.200 0.010 0.000 0.942 166 S CB 0.314 63.519 63.200 0.009 0.000 0.881 166 S HN 0.760 nan 8.310 nan 0.000 0.503 167 T N -0.339 114.221 114.554 0.009 0.000 2.861 167 T HA 0.747 5.097 4.350 -0.000 0.000 0.287 167 T C -0.812 173.894 174.700 0.010 0.000 1.003 167 T CA -0.533 61.573 62.100 0.009 0.000 0.977 167 T CB 1.862 70.735 68.868 0.007 0.000 0.996 167 T HN 0.099 nan 8.240 nan 0.000 0.448 168 S N 2.244 117.950 115.700 0.010 0.000 2.546 168 S HA 0.653 5.123 4.470 -0.000 0.000 0.274 168 S C -0.866 173.741 174.600 0.011 0.000 1.121 168 S CA -0.934 57.274 58.200 0.013 0.000 0.887 168 S CB 0.877 64.086 63.200 0.016 0.000 1.094 168 S HN 0.780 nan 8.310 nan 0.000 0.474 169 L N 3.968 125.198 121.223 0.012 0.000 2.395 169 L HA 0.435 4.775 4.340 -0.000 0.000 0.269 169 L C -1.884 174.993 176.870 0.013 0.000 1.133 169 L CA -1.981 52.866 54.840 0.011 0.000 0.812 169 L CB 0.364 42.428 42.059 0.009 0.000 1.125 169 L HN 0.519 nan 8.230 nan 0.000 0.452 170 P HA 0.050 nan 4.420 nan 0.000 0.262 170 P C 0.715 178.023 177.300 0.014 0.000 1.199 170 P CA 0.578 63.683 63.100 0.010 0.000 0.763 170 P CB 0.880 32.583 31.700 0.006 0.000 0.790 171 G N 3.050 111.860 108.800 0.016 0.000 2.194 171 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.236 171 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.236 171 G C 1.113 176.041 174.900 0.048 0.000 0.987 171 G CA 0.423 45.536 45.100 0.023 0.000 0.635 171 G HN 0.668 nan 8.290 nan 0.000 0.520 172 A N 0.227 123.076 122.820 0.048 0.000 1.940 172 A HA 0.037 4.357 4.320 -0.000 0.000 0.219 172 A C 2.135 179.796 177.584 0.129 0.000 1.176 172 A CA 1.990 54.067 52.037 0.067 0.000 0.631 172 A CB -0.298 18.726 19.000 0.040 0.000 0.814 172 A HN 0.340 nan 8.150 nan 0.000 0.446 173 R N -0.365 120.199 120.500 0.107 0.000 2.335 173 R HA 0.240 4.580 4.340 -0.000 0.000 0.223 173 R C 1.034 177.361 176.300 0.044 0.000 0.940 173 R CA 0.659 56.843 56.100 0.139 0.000 1.086 173 R CB -1.171 29.168 30.300 0.064 0.000 1.073 173 R HN 0.738 nan 8.270 nan 0.000 0.504 174 G N 0.356 109.157 108.800 0.001 0.000 2.725 174 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.220 174 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.220 174 G C -0.643 174.155 174.900 -0.170 0.000 1.357 174 G CA -0.435 44.514 45.100 -0.252 0.000 0.866 174 G HN 0.420 nan 8.290 nan 0.000 0.548 175 A N -0.216 122.493 122.820 -0.185 0.000 2.331 175 A HA 0.612 4.932 4.320 -0.000 0.000 0.283 175 A C 0.168 177.683 177.584 -0.115 0.000 1.142 175 A CA 0.801 52.772 52.037 -0.110 0.000 0.812 175 A CB 0.786 19.738 19.000 -0.080 0.000 1.074 175 A HN 1.282 nan 8.150 nan 0.000 0.497 176 D N 1.952 122.309 120.400 -0.072 0.000 2.347 176 D HA 0.399 5.039 4.640 -0.000 0.000 0.235 176 D C -0.853 175.423 176.300 -0.040 0.000 1.149 176 D CA -0.036 53.931 54.000 -0.055 0.000 0.850 176 D CB 0.769 41.548 40.800 -0.035 0.000 1.061 176 D HN 0.146 nan 8.370 nan 0.000 0.487 177 V N 4.876 124.767 119.914 -0.038 0.000 2.293 177 V HA 0.195 4.315 4.120 -0.000 0.000 0.275 177 V C -0.330 175.758 176.094 -0.011 0.000 1.021 177 V CA -0.768 61.519 62.300 -0.022 0.000 0.815 177 V CB 1.116 32.926 31.823 -0.021 0.000 1.025 177 V HN 0.736 nan 8.190 nan 0.000 0.448 178 D N 4.344 124.741 120.400 -0.005 0.000 2.708 178 D HA -0.200 4.440 4.640 -0.000 0.000 0.236 178 D C 1.367 177.669 176.300 0.004 0.000 1.146 178 D CA 1.737 55.738 54.000 0.002 0.000 0.662 178 D CB -1.162 39.643 40.800 0.008 0.000 1.059 178 D HN 1.302 nan 8.370 nan 0.000 0.428 179 G N -1.304 107.496 108.800 -0.001 0.000 2.176 179 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.253 179 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.253 179 G C 0.194 175.094 174.900 0.000 0.000 0.979 179 G CA 0.231 45.332 45.100 0.002 0.000 0.641 179 G HN 0.470 nan 8.290 nan 0.000 0.530 180 I N 1.742 122.307 120.570 -0.009 0.000 2.330 180 I HA 0.334 4.504 4.170 -0.000 0.000 0.289 180 I C -2.288 173.796 176.117 -0.054 0.000 1.001 180 I CA -2.970 58.318 61.300 -0.019 0.000 1.193 180 I CB 1.180 39.173 38.000 -0.011 0.000 1.345 180 I HN -0.175 nan 8.210 nan 0.000 0.461 181 P HA 0.147 nan 4.420 nan 0.000 0.267 181 P C -0.551 176.606 177.300 -0.239 0.000 1.205 181 P CA 0.018 63.016 63.100 -0.169 0.000 0.765 181 P CB 0.764 32.390 31.700 -0.123 0.000 0.828 182 V N 4.833 124.555 119.914 -0.320 0.000 2.540 182 V HA 0.344 4.464 4.120 -0.000 0.000 0.302 182 V C -0.072 175.800 176.094 -0.371 0.000 1.035 182 V CA -0.567 61.590 62.300 -0.238 0.000 0.873 182 V CB 1.422 33.186 31.823 -0.098 0.000 0.992 182 V HN 0.584 nan 8.190 nan 0.000 0.428 183 H N 2.872 121.942 119.070 0.000 0.000 2.524 183 H HA 0.767 5.323 4.556 -0.000 0.000 0.353 183 H C -0.268 175.071 175.328 0.019 0.000 1.136 183 H CA -0.535 55.515 56.048 0.004 0.000 1.193 183 H CB 2.398 32.158 29.762 -0.004 0.000 1.558 183 H HN 0.753 nan 8.280 nan 0.000 0.515 184 A N 3.311 126.207 122.820 0.126 0.000 2.311 184 A HA 0.473 4.793 4.320 -0.000 0.000 0.306 184 A C -0.454 177.179 177.584 0.081 0.000 1.189 184 A CA -0.626 51.469 52.037 0.096 0.000 0.791 184 A CB 0.628 19.659 19.000 0.052 0.000 1.172 184 A HN 0.400 nan 8.150 nan 0.000 0.481 185 V N 3.956 123.922 119.914 0.086 0.000 2.394 185 V HA 0.471 4.591 4.120 -0.000 0.000 0.282 185 V C -0.164 175.963 176.094 0.056 0.000 1.031 185 V CA -0.659 61.672 62.300 0.051 0.000 0.881 185 V CB 1.332 33.170 31.823 0.026 0.000 0.982 185 V HN 0.799 nan 8.190 nan 0.000 0.451 186 R N 4.577 125.091 120.500 0.023 0.000 2.320 186 R HA 0.621 4.961 4.340 -0.000 0.000 0.319 186 R C -1.346 174.954 176.300 -0.001 0.000 0.969 186 R CA -0.568 55.536 56.100 0.006 0.000 0.857 186 R CB 1.330 31.613 30.300 -0.027 0.000 1.160 186 R HN 0.569 nan 8.270 nan 0.000 0.491 187 L N 1.477 122.710 121.223 0.017 0.000 2.438 187 L HA 0.543 4.883 4.340 -0.000 0.000 0.270 187 L C -0.317 176.576 176.870 0.039 0.000 0.972 187 L CA -0.454 54.393 54.840 0.011 0.000 0.831 187 L CB 1.992 44.048 42.059 -0.005 0.000 1.273 187 L HN 0.743 nan 8.230 nan 0.000 0.405 188 A N 3.188 126.025 122.820 0.027 0.000 2.587 188 A HA 0.428 4.748 4.320 -0.000 0.000 0.235 188 A C 1.385 179.005 177.584 0.060 0.000 1.044 188 A CA 1.053 53.121 52.037 0.052 0.000 0.754 188 A CB -0.491 18.528 19.000 0.031 0.000 0.968 188 A HN 1.831 nan 8.150 nan 0.000 0.509 189 G N 1.011 109.866 108.800 0.091 0.000 2.284 189 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.230 189 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.230 189 G C 0.286 175.245 174.900 0.099 0.000 1.021 189 G CA 0.219 45.363 45.100 0.073 0.000 0.619 189 G HN 0.821 nan 8.290 nan 0.000 0.510 190 L N 0.369 121.668 121.223 0.126 0.000 2.468 190 L HA 0.601 4.941 4.340 -0.000 0.000 0.254 190 L C 1.710 178.766 176.870 0.310 0.000 1.171 190 L CA -0.495 54.478 54.840 0.222 0.000 0.809 190 L CB 1.151 43.292 42.059 0.136 0.000 1.155 190 L HN 0.046 nan 8.230 nan 0.000 0.473 191 V N -0.408 119.735 119.914 0.380 0.000 3.949 191 V HA 0.452 4.572 4.120 -0.000 0.000 0.195 191 V C -0.036 176.090 176.094 0.052 0.000 1.114 191 V CA 0.292 62.685 62.300 0.154 0.000 1.384 191 V CB 0.612 32.424 31.823 -0.018 0.000 1.685 191 V HN 0.759 nan 8.190 nan 0.000 0.492 192 A N 0.410 122.956 122.820 -0.457 0.000 2.476 192 A HA 0.750 5.070 4.320 -0.000 0.000 0.280 192 A C -1.029 176.032 177.584 -0.871 0.000 1.081 192 A CA -0.364 51.305 52.037 -0.613 0.000 0.753 192 A CB 0.586 19.506 19.000 -0.132 0.000 1.248 192 A HN 0.657 nan 8.150 nan 0.000 0.424 193 H N 0.874 119.669 119.070 -0.459 0.000 2.895 193 H HA 0.626 5.182 4.556 0.000 0.000 0.373 193 H C -1.100 174.145 175.328 -0.139 0.000 1.174 193 H CA -0.532 55.377 56.048 -0.232 0.000 1.144 193 H CB 2.285 31.947 29.762 -0.167 0.000 1.793 193 H HN 0.754 nan 8.280 nan 0.000 0.551 194 Q N 1.387 121.241 119.800 0.090 0.000 2.309 194 Q HA 0.296 4.636 4.340 -0.000 0.000 0.273 194 Q C -1.636 174.423 176.000 0.097 0.000 1.040 194 Q CA -0.562 55.303 55.803 0.103 0.000 0.834 194 Q CB 3.206 32.022 28.738 0.130 0.000 1.345 194 Q HN 0.726 nan 8.270 nan 0.000 0.414 195 E N 2.119 122.356 120.200 0.062 0.000 2.210 195 E HA 0.507 4.857 4.350 -0.000 0.000 0.266 195 E C -1.565 175.030 176.600 -0.008 0.000 0.883 195 E CA -0.714 55.706 56.400 0.034 0.000 0.761 195 E CB 1.989 31.696 29.700 0.012 0.000 1.156 195 E HN 0.401 nan 8.360 nan 0.000 0.412 196 V N 5.160 125.053 119.914 -0.035 0.000 2.398 196 V HA 0.387 4.507 4.120 -0.000 0.000 0.286 196 V C -0.681 175.248 176.094 -0.275 0.000 1.026 196 V CA -0.787 61.409 62.300 -0.174 0.000 0.868 196 V CB 1.093 32.824 31.823 -0.154 0.000 0.982 196 V HN 0.539 nan 8.190 nan 0.000 0.443 197 L N 5.652 126.633 121.223 -0.404 0.000 2.313 197 L HA 0.636 4.976 4.340 -0.000 0.000 0.283 197 L C -0.673 175.844 176.870 -0.590 0.000 1.013 197 L CA 0.164 54.798 54.840 -0.344 0.000 0.816 197 L CB 1.293 43.245 42.059 -0.177 0.000 1.236 197 L HN 0.422 nan 8.230 nan 0.000 0.419 198 F N 0.759 120.542 119.950 -0.279 0.000 2.532 198 F HA 0.824 5.351 4.527 -0.000 0.000 0.321 198 F C 0.640 176.189 175.800 -0.418 0.000 1.089 198 F CA -0.689 57.021 58.000 -0.483 0.000 0.926 198 F CB 2.523 40.835 39.000 -1.147 0.000 1.168 198 F HN 0.474 nan 8.300 nan 0.000 0.459 199 G N 0.923 109.784 108.800 0.102 0.000 2.682 199 G HA2 0.560 4.520 3.960 -0.000 0.000 0.300 199 G HA3 0.560 4.520 3.960 -0.000 0.000 0.300 199 G C -1.618 173.550 174.900 0.446 0.000 1.391 199 G CA -0.539 44.708 45.100 0.246 0.000 0.990 199 G HN 0.653 nan 8.290 nan 0.000 0.501 200 T N -0.325 114.499 114.554 0.449 0.000 2.696 200 T HA 0.442 4.792 4.350 -0.000 0.000 0.291 200 T C -0.995 173.805 174.700 0.166 0.000 1.095 200 T CA -0.564 61.697 62.100 0.268 0.000 1.026 200 T CB 1.706 70.681 68.868 0.179 0.000 1.390 200 T HN 0.399 nan 8.240 nan 0.000 0.513 201 E N 0.385 120.643 120.200 0.097 0.000 2.493 201 E HA 0.272 4.622 4.350 -0.000 0.000 0.255 201 E C 1.068 177.707 176.600 0.066 0.000 0.999 201 E CA 1.421 57.862 56.400 0.068 0.000 0.934 201 E CB 0.235 29.960 29.700 0.042 0.000 0.940 201 E HN 1.030 nan 8.360 nan 0.000 0.473 202 G N 3.967 112.805 108.800 0.064 0.000 2.184 202 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.264 202 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.264 202 G C -0.024 174.919 174.900 0.072 0.000 0.975 202 G CA 0.866 45.999 45.100 0.055 0.000 0.642 202 G HN 0.613 nan 8.290 nan 0.000 0.536 203 E N -1.162 119.106 120.200 0.112 0.000 2.375 203 E HA 0.653 5.003 4.350 -0.000 0.000 0.280 203 E C -0.545 176.181 176.600 0.210 0.000 0.972 203 E CA -0.447 56.041 56.400 0.146 0.000 0.782 203 E CB 1.295 31.087 29.700 0.152 0.000 1.229 203 E HN 0.639 nan 8.360 nan 0.000 0.439 204 T N 0.116 114.761 114.554 0.151 0.000 2.907 204 T HA 0.695 5.045 4.350 -0.000 0.000 0.292 204 T C -1.092 173.631 174.700 0.039 0.000 1.043 204 T CA -0.949 61.204 62.100 0.087 0.000 1.003 204 T CB 1.576 70.465 68.868 0.035 0.000 1.084 204 T HN 0.466 nan 8.240 nan 0.000 0.483 205 L N 1.421 122.584 121.223 -0.102 0.000 2.409 205 L HA 0.752 5.092 4.340 -0.000 0.000 0.272 205 L C -0.882 175.976 176.870 -0.019 0.000 0.980 205 L CA -0.010 54.794 54.840 -0.059 0.000 0.826 205 L CB 2.256 44.245 42.059 -0.117 0.000 1.268 205 L HN 1.013 nan 8.230 nan 0.000 0.407 206 T N 5.867 120.433 114.554 0.020 0.000 2.861 206 T HA 0.687 5.037 4.350 -0.000 0.000 0.287 206 T C -0.585 174.158 174.700 0.072 0.000 1.003 206 T CA -0.169 61.944 62.100 0.021 0.000 0.977 206 T CB 1.365 70.233 68.868 -0.001 0.000 0.996 206 T HN 0.411 nan 8.240 nan 0.000 0.448 207 I N 2.473 123.100 120.570 0.095 0.000 2.411 207 I HA 0.484 4.654 4.170 -0.000 0.000 0.284 207 I C 0.024 176.217 176.117 0.126 0.000 1.012 207 I CA -0.676 60.714 61.300 0.150 0.000 1.119 207 I CB 1.609 39.755 38.000 0.243 0.000 1.261 207 I HN 0.303 nan 8.210 nan 0.000 0.448 208 R N 5.463 126.040 120.500 0.127 0.000 2.387 208 R HA 0.404 4.744 4.340 -0.000 0.000 0.314 208 R C -0.993 175.414 176.300 0.179 0.000 0.958 208 R CA -0.518 55.656 56.100 0.123 0.000 0.846 208 R CB 0.969 31.316 30.300 0.078 0.000 1.147 208 R HN 0.659 nan 8.270 nan 0.000 0.447 209 H N 3.667 122.781 119.070 0.074 0.000 2.469 209 H HA 0.290 4.846 4.556 -0.000 0.000 0.342 209 H C -1.352 174.011 175.328 0.058 0.000 1.115 209 H CA -0.686 55.398 56.048 0.061 0.000 1.204 209 H CB 1.581 31.368 29.762 0.043 0.000 1.492 209 H HN 0.631 nan 8.280 nan 0.000 0.499 210 D N 3.687 123.778 120.400 -0.515 0.000 2.549 210 D HA 0.145 4.785 4.640 -0.000 0.000 0.251 210 D C -0.735 175.179 176.300 -0.644 0.000 1.153 210 D CA -0.497 53.254 54.000 -0.416 0.000 0.861 210 D CB 2.087 42.887 40.800 0.001 0.000 1.207 210 D HN 0.381 nan 8.370 nan 0.000 0.543 211 S N 1.974 117.281 115.700 -0.655 0.000 2.438 211 S HA 0.264 4.734 4.470 -0.000 0.000 0.293 211 S C 1.552 175.984 174.600 -0.279 0.000 1.141 211 S CA -0.564 57.425 58.200 -0.351 0.000 1.080 211 S CB 1.308 64.403 63.200 -0.176 0.000 0.978 211 S HN 0.349 nan 8.310 nan 0.000 0.479 212 L N 1.760 122.892 121.223 -0.153 0.000 2.416 212 L HA 0.267 4.607 4.340 -0.000 0.000 0.216 212 L C 0.686 177.515 176.870 -0.069 0.000 1.098 212 L CA 0.310 55.096 54.840 -0.089 0.000 0.840 212 L CB -0.002 42.029 42.059 -0.046 0.000 0.981 212 L HN 0.654 nan 8.230 nan 0.000 0.462 213 D N -2.167 118.185 120.400 -0.080 0.000 2.623 213 D HA 0.106 4.746 4.640 -0.000 0.000 0.241 213 D C 0.329 176.579 176.300 -0.083 0.000 1.241 213 D CA -0.708 53.248 54.000 -0.074 0.000 0.788 213 D CB 1.154 41.910 40.800 -0.074 0.000 1.413 213 D HN -0.240 nan 8.370 nan 0.000 0.429 214 R N -0.269 120.194 120.500 -0.063 0.000 2.185 214 R HA -0.092 4.248 4.340 -0.000 0.000 0.247 214 R C 1.307 177.501 176.300 -0.176 0.000 1.159 214 R CA 1.792 57.879 56.100 -0.022 0.000 0.988 214 R CB -0.341 29.968 30.300 0.014 0.000 0.871 214 R HN 0.457 nan 8.270 nan 0.000 0.458 215 T N 0.196 114.560 114.554 -0.316 0.000 3.361 215 T HA -0.020 4.330 4.350 -0.000 0.000 0.251 215 T C 1.505 175.826 174.700 -0.632 0.000 1.131 215 T CA 0.754 62.480 62.100 -0.622 0.000 1.001 215 T CB -0.032 68.622 68.868 -0.356 0.000 1.003 215 T HN 0.393 nan 8.240 nan 0.000 0.558 216 S N 1.205 116.669 115.700 -0.393 0.000 2.447 216 S HA -0.103 4.367 4.470 -0.000 0.000 0.233 216 S C 1.791 176.344 174.600 -0.078 0.000 1.006 216 S CA 0.563 58.670 58.200 -0.155 0.000 0.957 216 S CB -0.753 62.449 63.200 0.004 0.000 0.773 216 S HN 0.692 nan 8.310 nan 0.000 0.507 217 F N 1.421 121.403 119.950 0.053 0.000 2.456 217 F HA 0.286 4.813 4.527 -0.000 0.000 0.298 217 F C 1.936 177.770 175.800 0.057 0.000 1.104 217 F CA -0.159 57.898 58.000 0.094 0.000 1.435 217 F CB -1.230 37.820 39.000 0.083 0.000 1.078 217 F HN 0.019 nan 8.300 nan 0.000 0.546 218 V N 2.139 121.891 119.914 -0.271 0.000 2.250 218 V HA -0.285 3.835 4.120 -0.000 0.000 0.250 218 V C 0.049 176.170 176.094 0.045 0.000 1.060 218 V CA 2.681 64.927 62.300 -0.090 0.000 1.030 218 V CB -1.929 29.756 31.823 -0.231 0.000 0.643 218 V HN 0.258 nan 8.190 nan 0.000 0.445 219 P HA -0.102 nan 4.420 nan 0.000 0.218 219 P C 1.622 178.995 177.300 0.121 0.000 1.148 219 P CA 1.814 64.950 63.100 0.060 0.000 0.822 219 P CB -0.309 31.416 31.700 0.041 0.000 0.784 220 G N -0.539 108.379 108.800 0.196 0.000 2.403 220 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.216 220 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.216 220 G C 1.538 176.676 174.900 0.396 0.000 1.154 220 G CA 0.489 45.761 45.100 0.286 0.000 0.784 220 G HN 0.146 nan 8.290 nan 0.000 0.538 221 V N 1.055 121.167 119.914 0.330 0.000 2.358 221 V HA -0.086 4.034 4.120 -0.000 0.000 0.246 221 V C 2.877 179.049 176.094 0.131 0.000 1.047 221 V CA 1.198 63.581 62.300 0.138 0.000 1.035 221 V CB -0.532 31.267 31.823 -0.039 0.000 0.658 221 V HN 0.308 nan 8.190 nan 0.000 0.452 222 L N -0.594 120.696 121.223 0.112 0.000 2.012 222 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 222 L C 2.510 179.433 176.870 0.088 0.000 1.073 222 L CA 1.667 56.557 54.840 0.082 0.000 0.748 222 L CB -0.634 41.460 42.059 0.058 0.000 0.891 222 L HN 0.325 nan 8.230 nan 0.000 0.431 223 L N 0.005 121.290 121.223 0.103 0.000 2.013 223 L HA -0.258 4.082 4.340 -0.000 0.000 0.212 223 L C 2.688 179.616 176.870 0.096 0.000 1.073 223 L CA 1.985 56.879 54.840 0.089 0.000 0.753 223 L CB -0.427 41.686 42.059 0.089 0.000 0.890 223 L HN 0.201 nan 8.230 nan 0.000 0.432 224 A N -1.092 121.820 122.820 0.153 0.000 1.858 224 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 224 A C 2.251 179.900 177.584 0.109 0.000 1.190 224 A CA 2.033 54.166 52.037 0.160 0.000 0.617 224 A CB -1.219 17.971 19.000 0.318 0.000 0.827 224 A HN 0.314 nan 8.150 nan 0.000 0.443 225 V N 0.203 120.180 119.914 0.106 0.000 2.250 225 V HA -0.351 3.769 4.120 -0.000 0.000 0.250 225 V C 2.669 178.797 176.094 0.057 0.000 1.060 225 V CA 2.539 64.886 62.300 0.078 0.000 1.030 225 V CB -0.823 31.043 31.823 0.072 0.000 0.643 225 V HN 0.557 nan 8.190 nan 0.000 0.445 226 R N -0.870 119.661 120.500 0.051 0.000 2.152 226 R HA -0.123 4.217 4.340 -0.000 0.000 0.232 226 R C 2.302 178.613 176.300 0.018 0.000 1.117 226 R CA 1.326 57.447 56.100 0.035 0.000 0.981 226 R CB -0.168 30.153 30.300 0.034 0.000 0.870 226 R HN 0.349 nan 8.270 nan 0.000 0.451 227 R N -0.309 120.201 120.500 0.017 0.000 2.437 227 R HA 0.110 4.450 4.340 -0.000 0.000 0.257 227 R C 1.616 177.896 176.300 -0.034 0.000 0.927 227 R CA -0.128 55.970 56.100 -0.004 0.000 1.078 227 R CB 0.155 30.458 30.300 0.005 0.000 1.161 227 R HN 0.011 nan 8.270 nan 0.000 0.529 228 I N 0.750 121.299 120.570 -0.036 0.000 2.236 228 I HA -0.277 3.893 4.170 -0.000 0.000 0.249 228 I C 1.708 177.700 176.117 -0.209 0.000 1.102 228 I CA 1.889 63.140 61.300 -0.082 0.000 1.365 228 I CB -0.069 37.906 38.000 -0.043 0.000 1.051 228 I HN 0.231 nan 8.210 nan 0.000 0.420 229 A N -0.967 121.692 122.820 -0.268 0.000 2.169 229 A HA -0.068 4.252 4.320 -0.000 0.000 0.212 229 A C 2.074 179.557 177.584 -0.168 0.000 1.153 229 A CA 0.850 52.670 52.037 -0.362 0.000 0.756 229 A CB -0.625 18.183 19.000 -0.321 0.000 0.813 229 A HN 0.536 nan 8.150 nan 0.000 0.471 230 E N -0.294 119.844 120.200 -0.104 0.000 2.204 230 E HA -0.105 4.245 4.350 -0.000 0.000 0.195 230 E C 0.404 176.970 176.600 -0.056 0.000 0.990 230 E CA 0.677 57.041 56.400 -0.061 0.000 0.821 230 E CB 0.008 29.682 29.700 -0.042 0.000 0.750 230 E HN 0.421 nan 8.360 nan 0.000 0.477 231 R N 1.245 121.703 120.500 -0.069 0.000 2.358 231 R HA 0.224 4.564 4.340 -0.000 0.000 0.309 231 R C -2.532 173.739 176.300 -0.049 0.000 1.026 231 R CA -1.904 54.166 56.100 -0.050 0.000 0.909 231 R CB 1.413 31.686 30.300 -0.045 0.000 1.153 231 R HN -0.006 nan 8.270 nan 0.000 0.515 232 P HA 0.163 nan 4.420 nan 0.000 0.275 232 P C 0.421 177.728 177.300 0.011 0.000 1.228 232 P CA 0.423 63.523 63.100 -0.000 0.000 0.786 232 P CB 1.337 33.044 31.700 0.012 0.000 0.927 233 G N 1.759 110.581 108.800 0.036 0.000 2.593 233 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.237 233 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.237 233 G C -1.147 173.767 174.900 0.023 0.000 1.312 233 G CA -0.181 44.941 45.100 0.038 0.000 0.896 233 G HN 0.718 nan 8.290 nan 0.000 0.574 234 L N 0.928 122.158 121.223 0.011 0.000 2.290 234 L HA 0.701 5.041 4.340 -0.000 0.000 0.284 234 L C 0.577 177.415 176.870 -0.055 0.000 1.078 234 L CA 0.243 55.077 54.840 -0.010 0.000 0.815 234 L CB 1.235 43.292 42.059 -0.002 0.000 1.162 234 L HN 0.749 nan 8.230 nan 0.000 0.435 235 T N 4.635 119.151 114.554 -0.064 0.000 2.792 235 T HA 0.537 4.887 4.350 -0.000 0.000 0.280 235 T C -0.710 173.913 174.700 -0.130 0.000 0.990 235 T CA -0.403 61.641 62.100 -0.093 0.000 0.960 235 T CB 1.482 70.309 68.868 -0.068 0.000 0.939 235 T HN 0.317 nan 8.240 nan 0.000 0.439 236 V N 3.302 123.105 119.914 -0.185 0.000 2.347 236 V HA 0.800 4.920 4.120 -0.000 0.000 0.280 236 V C 0.664 176.651 176.094 -0.179 0.000 1.021 236 V CA -0.039 62.122 62.300 -0.232 0.000 0.847 236 V CB 0.530 32.095 31.823 -0.429 0.000 0.990 236 V HN 1.301 nan 8.190 nan 0.000 0.444 237 G N 3.614 112.311 108.800 -0.172 0.000 2.712 237 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.686 237 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.686 237 G C -0.177 174.605 174.900 -0.196 0.000 1.321 237 G CA -0.086 44.903 45.100 -0.185 0.000 0.813 237 G HN 0.856 nan 8.290 nan 0.000 0.599 238 L N 0.792 121.870 121.223 -0.241 0.000 2.270 238 L HA 0.229 4.569 4.340 -0.000 0.000 0.210 238 L C 2.532 179.318 176.870 -0.140 0.000 1.104 238 L CA 2.469 57.186 54.840 -0.204 0.000 0.804 238 L CB -0.526 41.378 42.059 -0.258 0.000 0.937 238 L HN 0.781 nan 8.230 nan 0.000 0.450 239 E N 0.418 120.533 120.200 -0.143 0.000 2.113 239 E HA -0.270 4.080 4.350 -0.000 0.000 0.210 239 E C -0.485 176.039 176.600 -0.128 0.000 1.040 239 E CA 2.241 58.552 56.400 -0.147 0.000 0.847 239 E CB -2.339 27.291 29.700 -0.117 0.000 0.755 239 E HN 0.401 nan 8.360 nan 0.000 0.459 240 P HA -0.147 nan 4.420 nan 0.000 0.216 240 P C 0.795 178.055 177.300 -0.066 0.000 1.150 240 P CA 1.137 64.192 63.100 -0.075 0.000 0.843 240 P CB -0.008 31.652 31.700 -0.068 0.000 0.787 241 L N -1.745 119.440 121.223 -0.063 0.000 2.650 241 L HA 0.045 4.385 4.340 -0.000 0.000 0.235 241 L C 1.317 178.162 176.870 -0.042 0.000 1.149 241 L CA 0.601 55.416 54.840 -0.042 0.000 0.887 241 L CB -0.651 41.395 42.059 -0.022 0.000 1.021 241 L HN 0.064 nan 8.230 nan 0.000 0.441 242 L N -1.027 120.156 121.223 -0.068 0.000 2.910 242 L HA 0.199 4.539 4.340 -0.000 0.000 0.252 242 L C -0.100 176.731 176.870 -0.065 0.000 1.195 242 L CA -0.317 54.481 54.840 -0.070 0.000 1.003 242 L CB -0.073 41.922 42.059 -0.107 0.000 1.328 242 L HN 0.063 nan 8.230 nan 0.000 0.540 243 D N 1.660 122.028 120.400 -0.053 0.000 2.692 243 D HA -0.182 4.458 4.640 -0.000 0.000 0.233 243 D C -0.040 176.238 176.300 -0.035 0.000 1.172 243 D CA 1.041 55.020 54.000 -0.036 0.000 0.636 243 D CB -0.868 39.922 40.800 -0.017 0.000 1.028 243 D HN 0.268 nan 8.370 nan 0.000 0.419 244 L N -0.760 120.421 121.223 -0.071 0.000 2.431 244 L HA 0.746 5.086 4.340 -0.000 0.000 0.260 244 L C 1.260 178.137 176.870 0.011 0.000 1.098 244 L CA -0.073 54.728 54.840 -0.066 0.000 0.800 244 L CB 1.106 43.002 42.059 -0.272 0.000 1.210 244 L HN 0.458 nan 8.230 nan 0.000 0.465 245 H N 0.000 119.121 119.070 0.084 0.000 2.539 245 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 245 H CA 0.000 nan 56.048 nan 0.000 1.023 245 H CB 0.000 nan 29.762 nan 0.000 1.292 245 H HN 0.000 nan 8.280 nan 0.000 0.496