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 3kcp_1_A DATA FIRST_RESID 8 DATA SEQUENCE KLTLKIGRAE GRPGDTVEIP VNLYGVPQKG IASGDFVVSY DPNVLEIIEI DATA SEQUENCE EPGELIVDPN PTKSFDTAVY PDRKMIVFLF AEDSGTGAYA ITEDGVFATI DATA SEQUENCE VAKVKEGAPE GFSAIEISEF GAFADNDLVE VETDLINGGV LVTNKPVIEG DATA SEQUENCE YKVSGYILPD FSFDATVAPL VKAGFKVEIV GTELYAVTDA NGYFEITGVP DATA SEQUENCE ANASGYTLKI SRATYLDRVI ANVVVTGDTS VSTSQAPIMM WVGDIVKDNS DATA SEQUENCE INLLDVAEVI RCFNATKGSA NYVEELDINR NGAINMQDIM IVHKHFGATS DATA SEQUENCE SDY 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 8 K HA 0.000 nan 4.320 nan 0.000 0.191 8 K C 0.000 176.588 176.600 -0.021 0.000 0.988 8 K CA 0.000 56.276 56.287 -0.018 0.000 0.838 8 K CB 0.000 32.485 32.500 -0.025 0.000 1.064 9 L N 3.446 124.652 121.223 -0.028 0.000 2.534 9 L HA 0.366 4.706 4.340 -0.000 0.000 0.271 9 L C -0.989 175.843 176.870 -0.062 0.000 1.178 9 L CA 1.508 56.312 54.840 -0.059 0.000 0.907 9 L CB 0.194 42.212 42.059 -0.069 0.000 1.164 9 L HN 0.723 nan 8.230 nan 0.000 0.482 10 T N 6.165 120.686 114.554 -0.055 0.000 2.881 10 T HA 0.499 4.849 4.350 -0.000 0.000 0.290 10 T C -1.092 173.569 174.700 -0.065 0.000 1.000 10 T CA -0.422 61.659 62.100 -0.031 0.000 0.978 10 T CB 1.475 70.382 68.868 0.066 0.000 0.997 10 T HN 0.483 nan 8.240 nan 0.000 0.443 11 L N 3.457 124.609 121.223 -0.117 0.000 2.298 11 L HA 0.660 5.000 4.340 -0.000 0.000 0.284 11 L C -0.392 176.405 176.870 -0.122 0.000 1.013 11 L CA -0.371 54.362 54.840 -0.179 0.000 0.824 11 L CB 0.843 42.760 42.059 -0.236 0.000 1.221 11 L HN 0.542 nan 8.230 nan 0.000 0.418 12 K N 5.953 126.323 120.400 -0.050 0.000 2.358 12 K HA 0.493 4.813 4.320 -0.000 0.000 0.260 12 K C -0.993 175.618 176.600 0.017 0.000 0.956 12 K CA -0.736 55.570 56.287 0.032 0.000 0.834 12 K CB 0.944 33.567 32.500 0.204 0.000 1.102 12 K HN 0.539 nan 8.250 nan 0.000 0.431 13 I N 4.065 124.649 120.570 0.023 0.000 2.471 13 I HA 0.135 4.305 4.170 -0.000 0.000 0.286 13 I C 1.260 177.433 176.117 0.094 0.000 1.079 13 I CA 0.058 61.396 61.300 0.064 0.000 1.398 13 I CB 0.213 38.262 38.000 0.082 0.000 1.403 13 I HN 0.804 nan 8.210 nan 0.000 0.530 14 G N 7.124 115.982 108.800 0.097 0.000 2.516 14 G HA2 0.466 4.426 3.960 -0.000 0.000 0.276 14 G HA3 0.466 4.426 3.960 -0.000 0.000 0.276 14 G C -0.106 174.868 174.900 0.122 0.000 1.390 14 G CA -0.574 44.589 45.100 0.105 0.000 1.050 14 G HN 0.573 nan 8.290 nan 0.000 0.519 15 R N -1.621 118.952 120.500 0.122 0.000 2.750 15 R HA 0.676 5.016 4.340 -0.000 0.000 0.281 15 R C -0.463 175.897 176.300 0.099 0.000 0.972 15 R CA -0.323 55.867 56.100 0.150 0.000 0.912 15 R CB 2.247 32.667 30.300 0.200 0.000 1.187 15 R HN 0.769 nan 8.270 nan 0.000 0.464 16 A N 1.142 124.010 122.820 0.081 0.000 2.569 16 A HA 0.625 4.945 4.320 -0.000 0.000 0.290 16 A C -1.621 175.994 177.584 0.053 0.000 1.136 16 A CA -0.611 51.458 52.037 0.053 0.000 0.710 16 A CB 2.084 21.099 19.000 0.026 0.000 1.303 16 A HN 0.692 nan 8.150 nan 0.000 0.413 17 E N -0.241 119.983 120.200 0.041 0.000 2.290 17 E HA 0.578 4.928 4.350 -0.000 0.000 0.274 17 E C -0.442 176.172 176.600 0.023 0.000 0.889 17 E CA -0.393 56.033 56.400 0.042 0.000 0.760 17 E CB 2.011 31.744 29.700 0.055 0.000 1.206 17 E HN 1.248 nan 8.360 nan 0.000 0.419 18 G N 2.844 111.655 108.800 0.018 0.000 2.682 18 G HA2 0.514 4.474 3.960 -0.000 0.000 0.290 18 G HA3 0.514 4.474 3.960 -0.000 0.000 0.290 18 G C -1.222 173.685 174.900 0.011 0.000 1.425 18 G CA -0.781 44.325 45.100 0.010 0.000 0.807 18 G HN 0.401 nan 8.290 nan 0.000 0.482 19 R N -0.231 120.273 120.500 0.008 0.000 2.828 19 R HA 0.480 4.820 4.340 -0.000 0.000 0.264 19 R C -2.646 173.658 176.300 0.007 0.000 1.022 19 R CA -1.725 54.381 56.100 0.009 0.000 1.021 19 R CB 1.938 32.243 30.300 0.007 0.000 1.163 19 R HN 0.243 nan 8.270 nan 0.000 0.494 20 P HA -0.055 nan 4.420 nan 0.000 0.262 20 P C 0.621 177.925 177.300 0.006 0.000 1.182 20 P CA 1.144 64.249 63.100 0.007 0.000 0.761 20 P CB 0.418 32.123 31.700 0.009 0.000 0.795 21 G N 2.062 110.865 108.800 0.005 0.000 2.268 21 G HA2 -0.204 3.755 3.960 -0.000 0.000 0.240 21 G HA3 -0.204 3.755 3.960 -0.000 0.000 0.240 21 G C 0.015 174.915 174.900 0.001 0.000 1.010 21 G CA -0.198 44.904 45.100 0.003 0.000 0.618 21 G HN 0.506 nan 8.290 nan 0.000 0.516 22 D N 1.517 121.918 120.400 0.001 0.000 2.372 22 D HA 0.509 5.149 4.640 -0.000 0.000 0.243 22 D C 0.552 176.850 176.300 -0.002 0.000 1.121 22 D CA 0.677 54.677 54.000 -0.001 0.000 0.898 22 D CB 0.968 41.768 40.800 0.000 0.000 1.202 22 D HN 0.119 nan 8.370 nan 0.000 0.428 23 T N 1.015 115.566 114.554 -0.004 0.000 2.799 23 T HA 0.502 4.851 4.350 -0.000 0.000 0.286 23 T C 0.046 174.742 174.700 -0.005 0.000 0.973 23 T CA -0.705 61.391 62.100 -0.006 0.000 1.035 23 T CB 0.880 69.743 68.868 -0.008 0.000 0.932 23 T HN 0.220 nan 8.240 nan 0.000 0.469 24 V N 0.859 120.769 119.914 -0.006 0.000 2.914 24 V HA 0.734 4.854 4.120 -0.000 0.000 0.314 24 V C -0.805 175.288 176.094 -0.002 0.000 1.084 24 V CA -1.127 61.171 62.300 -0.002 0.000 0.963 24 V CB 2.202 34.023 31.823 -0.003 0.000 1.025 24 V HN 0.828 nan 8.190 nan 0.000 0.432 25 E N 2.559 122.762 120.200 0.006 0.000 2.199 25 E HA 0.653 5.002 4.350 -0.000 0.000 0.265 25 E C -1.556 175.059 176.600 0.024 0.000 0.882 25 E CA -0.568 55.839 56.400 0.012 0.000 0.759 25 E CB 2.439 32.145 29.700 0.009 0.000 1.148 25 E HN 0.704 nan 8.360 nan 0.000 0.412 26 I N 5.110 125.701 120.570 0.035 0.000 2.382 26 I HA 0.267 4.437 4.170 -0.000 0.000 0.285 26 I C -2.329 173.832 176.117 0.074 0.000 1.007 26 I CA -2.216 59.116 61.300 0.053 0.000 1.142 26 I CB 1.236 39.268 38.000 0.052 0.000 1.289 26 I HN 0.240 nan 8.210 nan 0.000 0.453 27 P HA 0.233 nan 4.420 nan 0.000 0.277 27 P C -0.779 176.573 177.300 0.086 0.000 1.240 27 P CA -0.331 62.809 63.100 0.066 0.000 0.798 27 P CB 1.327 33.052 31.700 0.043 0.000 0.979 28 V N 3.422 123.400 119.914 0.106 0.000 2.378 28 V HA 0.329 4.448 4.120 -0.000 0.000 0.288 28 V C 0.208 176.343 176.094 0.068 0.000 1.016 28 V CA -0.542 61.829 62.300 0.118 0.000 0.840 28 V CB 0.926 32.894 31.823 0.241 0.000 0.994 28 V HN 0.519 nan 8.190 nan 0.000 0.431 29 N N 4.205 122.874 118.700 -0.051 0.000 2.417 29 N HA 0.674 5.413 4.740 -0.000 0.000 0.300 29 N C -1.245 174.038 175.510 -0.377 0.000 1.102 29 N CA -0.566 52.332 53.050 -0.254 0.000 0.886 29 N CB 2.793 41.036 38.487 -0.406 0.000 1.203 29 N HN 0.455 nan 8.380 nan 0.000 0.496 30 L N 2.410 123.334 121.223 -0.498 0.000 2.346 30 L HA 0.489 4.829 4.340 -0.000 0.000 0.276 30 L C -1.231 175.256 176.870 -0.638 0.000 1.006 30 L CA -0.723 53.816 54.840 -0.502 0.000 0.817 30 L CB 0.977 42.768 42.059 -0.446 0.000 1.272 30 L HN 0.467 nan 8.230 nan 0.000 0.421 31 Y N -0.235 119.974 120.300 -0.152 0.000 2.570 31 Y HA 0.532 5.082 4.550 -0.000 0.000 0.345 31 Y C 0.958 176.784 175.900 -0.123 0.000 1.014 31 Y CA -0.712 57.321 58.100 -0.113 0.000 1.063 31 Y CB 2.037 40.443 38.460 -0.089 0.000 1.272 31 Y HN 0.695 nan 8.280 nan 0.000 0.477 32 G N 0.696 109.547 108.800 0.086 0.000 2.273 32 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.280 32 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.280 32 G C -0.471 174.407 174.900 -0.037 0.000 1.047 32 G CA 0.052 45.161 45.100 0.015 0.000 0.869 32 G HN 0.499 nan 8.290 nan 0.000 0.502 33 V N 2.220 122.096 119.914 -0.064 0.000 2.529 33 V HA 0.246 4.366 4.120 -0.000 0.000 0.292 33 V C -0.508 175.558 176.094 -0.046 0.000 1.028 33 V CA -0.725 61.517 62.300 -0.096 0.000 1.074 33 V CB 0.784 32.538 31.823 -0.115 0.000 0.958 33 V HN 0.411 nan 8.190 nan 0.000 0.481 34 P HA 0.086 nan 4.420 nan 0.000 0.269 34 P C 0.378 177.680 177.300 0.002 0.000 1.215 34 P CA -0.305 62.791 63.100 -0.006 0.000 0.780 34 P CB 0.684 32.389 31.700 0.008 0.000 0.898 35 Q N 1.614 121.419 119.800 0.008 0.000 2.112 35 Q HA -0.195 4.145 4.340 -0.000 0.000 0.206 35 Q C 1.768 177.780 176.000 0.020 0.000 0.987 35 Q CA 1.816 57.626 55.803 0.012 0.000 0.858 35 Q CB -0.787 27.958 28.738 0.012 0.000 0.905 35 Q HN 0.491 nan 8.270 nan 0.000 0.420 36 K N 0.178 120.593 120.400 0.025 0.000 2.442 36 K HA 0.002 4.322 4.320 -0.000 0.000 0.198 36 K C 0.354 176.982 176.600 0.046 0.000 1.044 36 K CA 0.708 57.016 56.287 0.034 0.000 0.948 36 K CB -0.290 32.232 32.500 0.037 0.000 0.762 36 K HN 0.411 nan 8.250 nan 0.000 0.472 37 G N -0.062 108.763 108.800 0.042 0.000 2.787 37 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.685 37 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.685 37 G C -0.869 174.081 174.900 0.084 0.000 1.437 37 G CA -0.566 44.570 45.100 0.059 0.000 0.872 37 G HN 0.049 nan 8.290 nan 0.000 0.566 38 I N 1.315 121.953 120.570 0.114 0.000 2.378 38 I HA 0.565 4.735 4.170 -0.000 0.000 0.291 38 I C 1.210 177.560 176.117 0.389 0.000 0.992 38 I CA 0.113 61.529 61.300 0.193 0.000 1.154 38 I CB 0.892 38.932 38.000 0.067 0.000 1.315 38 I HN 1.038 nan 8.210 nan 0.000 0.448 39 A N 4.895 127.929 122.820 0.356 0.000 2.140 39 A HA 0.306 4.626 4.320 -0.000 0.000 0.209 39 A C 0.725 178.446 177.584 0.228 0.000 1.181 39 A CA 0.451 52.665 52.037 0.295 0.000 0.824 39 A CB 0.225 19.308 19.000 0.138 0.000 0.879 39 A HN 0.726 nan 8.150 nan 0.000 0.480 40 S N -2.260 113.675 115.700 0.391 0.000 2.570 40 S HA 0.730 5.200 4.470 -0.000 0.000 0.270 40 S C -0.477 174.435 174.600 0.519 0.000 1.149 40 S CA -0.069 58.335 58.200 0.339 0.000 0.837 40 S CB 1.320 64.588 63.200 0.113 0.000 1.124 40 S HN 1.453 nan 8.310 nan 0.000 0.465 41 G N 0.598 109.631 108.800 0.389 0.000 2.667 41 G HA2 0.605 4.565 3.960 -0.000 0.000 0.294 41 G HA3 0.605 4.565 3.960 -0.000 0.000 0.294 41 G C -2.549 172.308 174.900 -0.071 0.000 1.467 41 G CA -0.584 44.483 45.100 -0.055 0.000 0.852 41 G HN 1.057 nan 8.290 nan 0.000 0.521 42 D N -0.812 119.397 120.400 -0.317 0.000 2.990 42 D HA 0.673 5.313 4.640 -0.000 0.000 0.227 42 D C -0.899 175.289 176.300 -0.186 0.000 1.249 42 D CA -0.560 53.332 54.000 -0.180 0.000 0.891 42 D CB 2.242 42.952 40.800 -0.150 0.000 1.647 42 D HN 0.709 nan 8.370 nan 0.000 0.530 43 F N -1.214 118.666 119.950 -0.116 0.000 2.779 43 F HA 0.742 5.269 4.527 -0.000 0.000 0.316 43 F C -2.105 173.789 175.800 0.157 0.000 1.164 43 F CA -1.070 56.904 58.000 -0.044 0.000 0.924 43 F CB 1.358 40.366 39.000 0.015 0.000 1.348 43 F HN 0.152 nan 8.300 nan 0.000 0.467 44 V N 2.014 122.132 119.914 0.339 0.000 2.638 44 V HA 0.660 4.780 4.120 -0.000 0.000 0.306 44 V C -0.853 175.478 176.094 0.394 0.000 1.052 44 V CA -0.839 61.636 62.300 0.291 0.000 0.885 44 V CB 1.649 33.590 31.823 0.196 0.000 0.999 44 V HN 0.789 nan 8.190 nan 0.000 0.424 45 V N 3.622 123.792 119.914 0.426 0.000 2.547 45 V HA 0.669 4.789 4.120 -0.000 0.000 0.299 45 V C 0.254 176.565 176.094 0.361 0.000 1.040 45 V CA -0.303 62.237 62.300 0.400 0.000 0.913 45 V CB 2.296 34.402 31.823 0.472 0.000 0.992 45 V HN 1.043 nan 8.190 nan 0.000 0.449 46 S N 4.478 120.358 115.700 0.300 0.000 2.537 46 S HA 0.886 5.356 4.470 -0.000 0.000 0.301 46 S C -0.929 173.867 174.600 0.327 0.000 1.092 46 S CA -0.577 57.784 58.200 0.269 0.000 1.048 46 S CB 1.691 64.980 63.200 0.147 0.000 1.053 46 S HN 0.842 nan 8.310 nan 0.000 0.501 47 Y N -1.055 119.296 120.300 0.086 0.000 2.728 47 Y HA 0.742 5.292 4.550 -0.000 0.000 0.330 47 Y C -1.448 174.475 175.900 0.039 0.000 1.234 47 Y CA -1.266 56.868 58.100 0.057 0.000 1.070 47 Y CB 0.863 39.358 38.460 0.059 0.000 1.300 47 Y HN 0.541 nan 8.280 nan 0.000 0.467 48 D N 1.656 122.074 120.400 0.030 0.000 2.427 48 D HA 0.401 5.041 4.640 -0.000 0.000 0.226 48 D C -2.263 174.019 176.300 -0.030 0.000 1.076 48 D CA -2.833 51.124 54.000 -0.072 0.000 0.849 48 D CB 1.740 42.536 40.800 -0.006 0.000 1.052 48 D HN 0.325 nan 8.370 nan 0.000 0.515 49 P HA 0.058 nan 4.420 nan 0.000 0.245 49 P C 0.810 178.120 177.300 0.016 0.000 1.212 49 P CA 0.165 63.245 63.100 -0.034 0.000 0.774 49 P CB 0.446 32.053 31.700 -0.156 0.000 0.999 50 N N -0.464 118.232 118.700 -0.007 0.000 2.216 50 N HA -0.061 4.679 4.740 -0.000 0.000 0.183 50 N C 1.550 177.075 175.510 0.024 0.000 1.017 50 N CA 1.050 54.104 53.050 0.007 0.000 0.861 50 N CB -0.567 37.919 38.487 -0.002 0.000 0.986 50 N HN 0.050 nan 8.380 nan 0.000 0.428 51 V N 0.365 120.301 119.914 0.035 0.000 2.492 51 V HA 0.132 4.251 4.120 -0.000 0.000 0.241 51 V C 0.887 177.015 176.094 0.057 0.000 1.041 51 V CA 0.726 63.048 62.300 0.036 0.000 1.057 51 V CB 0.126 31.961 31.823 0.019 0.000 0.711 51 V HN 0.054 nan 8.190 nan 0.000 0.468 52 L N 0.744 122.037 121.223 0.116 0.000 2.346 52 L HA 0.537 4.877 4.340 -0.000 0.000 0.276 52 L C -0.320 176.649 176.870 0.166 0.000 1.006 52 L CA -0.188 54.727 54.840 0.125 0.000 0.817 52 L CB 2.070 44.204 42.059 0.125 0.000 1.272 52 L HN 0.151 nan 8.230 nan 0.000 0.421 53 E N 3.800 124.050 120.200 0.083 0.000 2.109 53 E HA 0.312 4.661 4.350 -0.000 0.000 0.278 53 E C -0.712 175.887 176.600 -0.003 0.000 0.954 53 E CA -0.831 55.612 56.400 0.071 0.000 0.779 53 E CB 0.963 30.688 29.700 0.041 0.000 1.093 53 E HN 0.355 nan 8.360 nan 0.000 0.401 54 I N 6.378 126.915 120.570 -0.055 0.000 2.533 54 I HA -0.053 4.117 4.170 -0.000 0.000 0.284 54 I C 1.139 177.205 176.117 -0.084 0.000 1.109 54 I CA 0.048 61.260 61.300 -0.147 0.000 1.412 54 I CB 0.251 38.074 38.000 -0.295 0.000 1.396 54 I HN 0.735 nan 8.210 nan 0.000 0.543 55 I N 4.543 125.069 120.570 -0.073 0.000 2.512 55 I HA 0.061 4.231 4.170 -0.000 0.000 0.247 55 I C 0.957 177.034 176.117 -0.066 0.000 1.094 55 I CA 1.100 62.367 61.300 -0.055 0.000 1.427 55 I CB -0.474 37.503 38.000 -0.039 0.000 1.149 55 I HN 0.732 nan 8.210 nan 0.000 0.438 56 E N 0.098 120.256 120.200 -0.069 0.000 2.429 56 E HA 0.500 4.849 4.350 -0.000 0.000 0.280 56 E C -1.534 175.030 176.600 -0.061 0.000 1.068 56 E CA -0.708 55.647 56.400 -0.074 0.000 0.837 56 E CB 1.657 31.325 29.700 -0.053 0.000 1.357 56 E HN -0.072 nan 8.360 nan 0.000 0.455 57 I N 1.554 122.088 120.570 -0.060 0.000 2.382 57 I HA 0.223 4.393 4.170 -0.000 0.000 0.286 57 I C -0.479 175.683 176.117 0.075 0.000 1.002 57 I CA -0.297 61.008 61.300 0.008 0.000 1.135 57 I CB 1.635 39.598 38.000 -0.062 0.000 1.288 57 I HN 0.405 nan 8.210 nan 0.000 0.448 58 E N 7.990 128.220 120.200 0.050 0.000 2.259 58 E HA 0.271 4.621 4.350 -0.000 0.000 0.281 58 E C -2.266 174.274 176.600 -0.100 0.000 1.027 58 E CA -1.847 54.553 56.400 -0.001 0.000 0.838 58 E CB 0.491 30.170 29.700 -0.035 0.000 1.066 58 E HN 0.276 nan 8.360 nan 0.000 0.401 59 P HA -0.015 nan 4.420 nan 0.000 0.268 59 P C 0.003 177.017 177.300 -0.476 0.000 1.204 59 P CA -0.003 62.672 63.100 -0.709 0.000 0.768 59 P CB 0.763 32.172 31.700 -0.485 0.000 0.842 60 G N 2.381 110.840 108.800 -0.569 0.000 2.621 60 G HA2 0.079 4.038 3.960 -0.000 0.000 0.271 60 G HA3 0.079 4.038 3.960 -0.000 0.000 0.271 60 G C 0.994 175.745 174.900 -0.249 0.000 1.236 60 G CA -0.428 44.482 45.100 -0.316 0.000 0.958 60 G HN 0.591 nan 8.290 nan 0.000 0.512 61 E N -0.686 119.419 120.200 -0.157 0.000 2.160 61 E HA -0.163 4.187 4.350 -0.000 0.000 0.195 61 E C 1.975 178.509 176.600 -0.109 0.000 0.991 61 E CA 0.770 57.102 56.400 -0.114 0.000 0.810 61 E CB -0.264 29.388 29.700 -0.080 0.000 0.742 61 E HN 0.408 nan 8.360 nan 0.000 0.466 62 L N 0.847 121.995 121.223 -0.124 0.000 2.456 62 L HA -0.005 4.335 4.340 -0.000 0.000 0.224 62 L C 0.830 177.641 176.870 -0.100 0.000 1.148 62 L CA 0.217 54.999 54.840 -0.096 0.000 0.825 62 L CB -0.251 41.762 42.059 -0.076 0.000 0.937 62 L HN 0.210 nan 8.230 nan 0.000 0.450 63 I N 1.387 121.855 120.570 -0.169 0.000 2.281 63 I HA 0.019 4.189 4.170 -0.000 0.000 0.293 63 I C 1.097 177.166 176.117 -0.080 0.000 1.085 63 I CA 0.204 61.428 61.300 -0.125 0.000 1.257 63 I CB 1.188 39.011 38.000 -0.294 0.000 1.430 63 I HN -0.103 nan 8.210 nan 0.000 0.489 64 V N 1.335 121.237 119.914 -0.019 0.000 3.578 64 V HA 0.227 4.347 4.120 -0.000 0.000 0.290 64 V C 0.762 176.688 176.094 -0.279 0.000 1.376 64 V CA -0.229 62.030 62.300 -0.068 0.000 1.083 64 V CB 0.085 31.930 31.823 0.037 0.000 0.911 64 V HN 0.581 nan 8.190 nan 0.000 0.433 65 D N 2.467 122.610 120.400 -0.428 0.000 2.434 65 D HA 0.125 4.765 4.640 -0.000 0.000 0.252 65 D C -1.351 174.683 176.300 -0.444 0.000 1.185 65 D CA -1.426 52.060 54.000 -0.857 0.000 0.886 65 D CB 1.873 42.404 40.800 -0.449 0.000 1.148 65 D HN 0.168 nan 8.370 nan 0.000 0.483 66 P HA -0.103 nan 4.420 nan 0.000 0.217 66 P C -0.299 176.929 177.300 -0.119 0.000 1.148 66 P CA 0.967 63.961 63.100 -0.176 0.000 0.828 66 P CB 0.243 31.881 31.700 -0.104 0.000 0.783 67 N N -0.623 118.006 118.700 -0.119 0.000 2.817 67 N HA 0.122 4.861 4.740 -0.000 0.000 0.234 67 N C -1.764 173.715 175.510 -0.053 0.000 1.066 67 N CA -1.858 51.156 53.050 -0.059 0.000 0.926 67 N CB 0.620 39.093 38.487 -0.023 0.000 1.176 67 N HN 0.173 nan 8.380 nan 0.000 0.506 68 P HA -0.153 nan 4.420 nan 0.000 0.218 68 P C 1.351 178.712 177.300 0.101 0.000 1.148 68 P CA 1.183 64.286 63.100 0.006 0.000 0.822 68 P CB 0.391 32.081 31.700 -0.016 0.000 0.784 69 T N -0.551 114.044 114.554 0.068 0.000 2.881 69 T HA -0.092 4.258 4.350 -0.000 0.000 0.270 69 T C 1.670 176.395 174.700 0.042 0.000 1.068 69 T CA 1.179 63.315 62.100 0.060 0.000 1.131 69 T CB -0.423 68.453 68.868 0.014 0.000 0.871 69 T HN 0.016 nan 8.240 nan 0.000 0.479 70 K N 0.742 121.166 120.400 0.039 0.000 2.211 70 K HA 0.124 4.444 4.320 -0.000 0.000 0.203 70 K C 2.314 178.946 176.600 0.053 0.000 1.050 70 K CA 0.853 57.163 56.287 0.038 0.000 0.945 70 K CB -0.172 32.356 32.500 0.046 0.000 0.732 70 K HN 0.285 nan 8.250 nan 0.000 0.451 71 S N -0.461 115.297 115.700 0.097 0.000 2.514 71 S HA 0.134 4.603 4.470 -0.000 0.000 0.223 71 S C -0.087 174.655 174.600 0.237 0.000 1.046 71 S CA -0.431 57.831 58.200 0.103 0.000 0.914 71 S CB 0.273 63.586 63.200 0.189 0.000 0.807 71 S HN 0.255 nan 8.310 nan 0.000 0.497 72 F N 2.245 122.266 119.950 0.119 0.000 2.539 72 F HA 0.615 5.142 4.527 -0.000 0.000 0.328 72 F C -1.430 174.383 175.800 0.020 0.000 1.148 72 F CA -0.721 57.372 58.000 0.155 0.000 0.940 72 F CB 1.246 40.312 39.000 0.110 0.000 1.194 72 F HN -0.167 nan 8.300 nan 0.000 0.438 73 D N 2.652 122.711 120.400 -0.568 0.000 2.596 73 D HA 0.509 5.149 4.640 -0.000 0.000 0.234 73 D C -1.128 174.723 176.300 -0.749 0.000 1.181 73 D CA -0.012 53.626 54.000 -0.605 0.000 0.856 73 D CB 2.730 43.363 40.800 -0.278 0.000 1.498 73 D HN 0.574 nan 8.370 nan 0.000 0.446 74 T N -1.620 112.533 114.554 -0.668 0.000 2.916 74 T HA 0.880 5.230 4.350 -0.000 0.000 0.292 74 T C -0.925 173.497 174.700 -0.463 0.000 1.055 74 T CA -0.906 60.779 62.100 -0.692 0.000 1.009 74 T CB 1.834 70.175 68.868 -0.879 0.000 1.118 74 T HN 0.383 nan 8.240 nan 0.000 0.497 75 A N 1.730 124.288 122.820 -0.436 0.000 2.385 75 A HA 0.669 4.989 4.320 -0.000 0.000 0.290 75 A C -0.642 176.583 177.584 -0.599 0.000 1.094 75 A CA -0.752 50.990 52.037 -0.491 0.000 0.729 75 A CB 1.178 19.948 19.000 -0.382 0.000 1.194 75 A HN 0.866 nan 8.150 nan 0.000 0.442 76 V N 2.864 122.440 119.914 -0.563 0.000 2.432 76 V HA 0.326 4.446 4.120 -0.000 0.000 0.275 76 V C -1.038 174.784 176.094 -0.453 0.000 1.043 76 V CA -0.044 62.039 62.300 -0.362 0.000 0.925 76 V CB 0.374 32.065 31.823 -0.219 0.000 0.985 76 V HN 0.726 nan 8.190 nan 0.000 0.466 77 Y N 5.830 126.178 120.300 0.081 0.000 2.787 77 Y HA 0.351 4.901 4.550 -0.000 0.000 0.352 77 Y C -1.906 174.047 175.900 0.088 0.000 1.027 77 Y CA -2.369 55.768 58.100 0.061 0.000 1.219 77 Y CB 1.153 39.632 38.460 0.032 0.000 1.110 77 Y HN 0.499 nan 8.280 nan 0.000 0.614 78 P HA -0.187 nan 4.420 nan 0.000 0.216 78 P C 1.183 178.502 177.300 0.032 0.000 1.150 78 P CA 1.874 65.058 63.100 0.140 0.000 0.837 78 P CB 0.375 32.150 31.700 0.125 0.000 0.786 79 D N -0.296 120.141 120.400 0.062 0.000 2.219 79 D HA -0.167 4.473 4.640 -0.000 0.000 0.205 79 D C 1.524 177.826 176.300 0.003 0.000 0.970 79 D CA 1.066 55.080 54.000 0.024 0.000 0.851 79 D CB -0.735 40.087 40.800 0.035 0.000 0.943 79 D HN 0.252 nan 8.370 nan 0.000 0.488 80 R N 0.328 120.850 120.500 0.035 0.000 2.300 80 R HA 0.139 4.479 4.340 -0.000 0.000 0.199 80 R C 0.349 176.636 176.300 -0.022 0.000 0.920 80 R CA -0.127 55.976 56.100 0.005 0.000 1.046 80 R CB 0.121 30.418 30.300 -0.005 0.000 0.984 80 R HN 0.064 nan 8.270 nan 0.000 0.493 81 K N 0.492 120.835 120.400 -0.095 0.000 3.117 81 K HA -0.188 4.132 4.320 -0.000 0.000 0.269 81 K C -0.638 175.885 176.600 -0.127 0.000 1.098 81 K CA 0.875 56.964 56.287 -0.331 0.000 0.785 81 K CB -1.404 30.932 32.500 -0.273 0.000 1.242 81 K HN 0.248 nan 8.250 nan 0.000 0.491 82 M N 0.519 120.231 119.600 0.187 0.000 2.433 82 M HA 0.504 4.983 4.480 -0.000 0.000 0.290 82 M C -0.798 175.771 176.300 0.447 0.000 1.173 82 M CA -0.691 54.815 55.300 0.345 0.000 0.905 82 M CB 2.401 35.142 32.600 0.236 0.000 1.692 82 M HN 0.032 nan 8.290 nan 0.000 0.462 83 I N 2.436 123.228 120.570 0.370 0.000 2.418 83 I HA 0.419 4.589 4.170 -0.000 0.000 0.287 83 I C -0.708 175.506 176.117 0.163 0.000 1.008 83 I CA -1.064 60.340 61.300 0.174 0.000 1.104 83 I CB 1.868 39.909 38.000 0.069 0.000 1.264 83 I HN 0.293 nan 8.210 nan 0.000 0.438 84 V N 6.873 126.811 119.914 0.041 0.000 2.406 84 V HA 0.293 4.413 4.120 -0.000 0.000 0.272 84 V C -0.303 175.653 176.094 -0.230 0.000 1.043 84 V CA -0.149 62.160 62.300 0.015 0.000 0.915 84 V CB 0.557 32.442 31.823 0.103 0.000 0.988 84 V HN 0.384 nan 8.190 nan 0.000 0.466 85 F N 5.597 125.303 119.950 -0.407 0.000 2.436 85 F HA 0.672 5.199 4.527 -0.000 0.000 0.340 85 F C 0.011 175.586 175.800 -0.376 0.000 1.113 85 F CA -0.512 57.175 58.000 -0.521 0.000 1.022 85 F CB 1.481 39.896 39.000 -0.975 0.000 1.128 85 F HN 0.222 nan 8.300 nan 0.000 0.466 86 L N 4.481 125.637 121.223 -0.113 0.000 2.410 86 L HA 0.487 4.826 4.340 -0.000 0.000 0.270 86 L C -1.365 175.620 176.870 0.193 0.000 0.983 86 L CA -0.757 54.088 54.840 0.009 0.000 0.822 86 L CB 2.198 44.219 42.059 -0.063 0.000 1.285 86 L HN 0.465 nan 8.230 nan 0.000 0.409 87 F N 3.178 123.254 119.950 0.211 0.000 2.529 87 F HA 0.830 5.357 4.527 -0.000 0.000 0.320 87 F C -0.763 175.177 175.800 0.235 0.000 1.118 87 F CA -0.727 57.487 58.000 0.357 0.000 0.915 87 F CB 1.857 41.270 39.000 0.689 0.000 1.161 87 F HN 0.413 nan 8.300 nan 0.000 0.445 88 A N 5.620 128.084 122.820 -0.594 0.000 2.547 88 A HA 0.357 4.677 4.320 -0.000 0.000 0.279 88 A C -0.805 176.433 177.584 -0.577 0.000 1.088 88 A CA -0.709 51.020 52.037 -0.513 0.000 0.796 88 A CB 0.600 19.490 19.000 -0.184 0.000 1.308 88 A HN 0.748 nan 8.150 nan 0.000 0.415 89 E N 2.301 122.106 120.200 -0.657 0.000 2.868 89 E HA -0.155 4.195 4.350 -0.000 0.000 0.246 89 E C -0.355 176.225 176.600 -0.034 0.000 0.962 89 E CA 0.765 57.048 56.400 -0.195 0.000 0.955 89 E CB 0.477 30.189 29.700 0.019 0.000 0.903 89 E HN 0.574 nan 8.360 nan 0.000 0.524 90 D N 2.794 123.277 120.400 0.139 0.000 2.340 90 D HA -0.051 4.589 4.640 -0.000 0.000 0.220 90 D C 1.643 177.977 176.300 0.056 0.000 1.039 90 D CA 0.986 55.049 54.000 0.104 0.000 0.866 90 D CB 0.277 41.167 40.800 0.150 0.000 0.913 90 D HN 0.465 nan 8.370 nan 0.000 0.523 91 S N -1.322 114.325 115.700 -0.088 0.000 2.414 91 S HA 0.124 4.594 4.470 -0.000 0.000 0.227 91 S C 2.009 176.510 174.600 -0.165 0.000 1.022 91 S CA 0.892 58.908 58.200 -0.307 0.000 0.958 91 S CB -0.107 62.612 63.200 -0.802 0.000 0.797 91 S HN 0.323 nan 8.310 nan 0.000 0.493 92 G N 0.578 109.307 108.800 -0.117 0.000 2.175 92 G HA2 -0.265 3.694 3.960 -0.000 0.000 0.244 92 G HA3 -0.265 3.694 3.960 -0.000 0.000 0.244 92 G C 0.720 175.577 174.900 -0.072 0.000 0.982 92 G CA 0.949 46.005 45.100 -0.073 0.000 0.641 92 G HN 1.423 nan 8.290 nan 0.000 0.527 93 T N -3.497 110.995 114.554 -0.104 0.000 3.087 93 T HA 0.521 4.871 4.350 -0.000 0.000 0.283 93 T C 2.061 176.720 174.700 -0.068 0.000 0.956 93 T CA 1.550 63.602 62.100 -0.080 0.000 0.894 93 T CB 0.805 69.617 68.868 -0.094 0.000 1.160 93 T HN 2.128 nan 8.240 nan 0.000 0.532 94 G N 0.992 109.751 108.800 -0.070 0.000 2.175 94 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.244 94 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.244 94 G C 1.189 176.073 174.900 -0.026 0.000 0.982 94 G CA 0.223 45.310 45.100 -0.021 0.000 0.641 94 G HN 1.108 nan 8.290 nan 0.000 0.527 95 A N -0.527 122.206 122.820 -0.144 0.000 2.015 95 A HA 0.317 4.637 4.320 -0.000 0.000 0.219 95 A C 1.587 179.200 177.584 0.048 0.000 1.163 95 A CA 2.015 53.961 52.037 -0.151 0.000 0.646 95 A CB -0.310 18.471 19.000 -0.366 0.000 0.806 95 A HN 0.789 nan 8.150 nan 0.000 0.448 96 Y N -0.695 119.657 120.300 0.087 0.000 2.681 96 Y HA 0.591 5.141 4.550 -0.000 0.000 0.267 96 Y C 1.110 177.150 175.900 0.232 0.000 1.166 96 Y CA -1.206 56.974 58.100 0.133 0.000 1.209 96 Y CB -1.173 37.359 38.460 0.121 0.000 1.161 96 Y HN 0.273 nan 8.280 nan 0.000 0.534 97 A N 0.698 123.706 122.820 0.313 0.000 2.483 97 A HA 0.324 4.644 4.320 -0.000 0.000 0.238 97 A C 0.265 178.024 177.584 0.292 0.000 1.070 97 A CA -0.306 51.934 52.037 0.338 0.000 0.770 97 A CB -0.113 19.011 19.000 0.207 0.000 1.008 97 A HN 0.356 nan 8.150 nan 0.000 0.497 98 I N 1.964 122.700 120.570 0.277 0.000 2.452 98 I HA 0.120 4.290 4.170 -0.000 0.000 0.287 98 I C 1.391 177.540 176.117 0.052 0.000 1.079 98 I CA 0.604 61.958 61.300 0.090 0.000 1.387 98 I CB 1.053 39.018 38.000 -0.060 0.000 1.404 98 I HN 0.871 nan 8.210 nan 0.000 0.522 99 T N 0.622 115.196 114.554 0.033 0.000 3.004 99 T HA 0.337 4.687 4.350 -0.000 0.000 0.266 99 T C 0.400 175.098 174.700 -0.004 0.000 0.986 99 T CA -0.256 61.858 62.100 0.023 0.000 0.902 99 T CB 0.211 69.103 68.868 0.040 0.000 1.118 99 T HN 0.530 nan 8.240 nan 0.000 0.522 100 E N 1.128 121.314 120.200 -0.023 0.000 2.343 100 E HA 0.456 4.806 4.350 -0.000 0.000 0.270 100 E C -1.494 175.064 176.600 -0.070 0.000 0.895 100 E CA -1.056 55.323 56.400 -0.034 0.000 0.767 100 E CB 1.455 31.140 29.700 -0.024 0.000 1.248 100 E HN 0.123 nan 8.360 nan 0.000 0.440 101 D N 0.622 120.980 120.400 -0.070 0.000 2.423 101 D HA 0.458 5.097 4.640 -0.000 0.000 0.238 101 D C 0.399 176.619 176.300 -0.133 0.000 1.142 101 D CA 0.815 54.745 54.000 -0.117 0.000 0.884 101 D CB 1.141 41.913 40.800 -0.048 0.000 1.199 101 D HN 0.633 nan 8.370 nan 0.000 0.438 102 G N -0.853 107.811 108.800 -0.227 0.000 2.350 102 G HA2 0.121 4.081 3.960 -0.000 0.000 0.276 102 G HA3 0.121 4.081 3.960 -0.000 0.000 0.276 102 G C -1.412 173.372 174.900 -0.192 0.000 1.313 102 G CA -0.802 44.188 45.100 -0.183 0.000 0.903 102 G HN 0.388 nan 8.290 nan 0.000 0.490 103 V N 1.738 121.582 119.914 -0.117 0.000 2.415 103 V HA 0.304 4.424 4.120 -0.000 0.000 0.267 103 V C 1.245 177.308 176.094 -0.050 0.000 1.042 103 V CA 0.385 62.639 62.300 -0.077 0.000 1.000 103 V CB 0.650 32.436 31.823 -0.062 0.000 1.015 103 V HN 0.685 nan 8.190 nan 0.000 0.478 104 F N 4.819 124.667 119.950 -0.169 0.000 2.270 104 F HA 0.485 5.012 4.527 -0.000 0.000 0.295 104 F C 0.965 176.648 175.800 -0.194 0.000 1.087 104 F CA 0.709 58.604 58.000 -0.175 0.000 1.365 104 F CB 0.276 39.230 39.000 -0.077 0.000 1.056 104 F HN 0.534 nan 8.300 nan 0.000 0.506 105 A N -0.956 121.814 122.820 -0.083 0.000 2.601 105 A HA 0.590 4.910 4.320 -0.000 0.000 0.291 105 A C -1.047 176.573 177.584 0.061 0.000 1.075 105 A CA -0.441 51.519 52.037 -0.129 0.000 0.671 105 A CB 0.606 19.702 19.000 0.159 0.000 1.277 105 A HN -0.029 nan 8.150 nan 0.000 0.417 106 T N 1.680 116.266 114.554 0.053 0.000 2.815 106 T HA 0.497 4.847 4.350 -0.000 0.000 0.289 106 T C -0.356 174.404 174.700 0.100 0.000 1.000 106 T CA 0.000 62.142 62.100 0.069 0.000 0.958 106 T CB 0.342 69.218 68.868 0.013 0.000 0.944 106 T HN 0.444 nan 8.240 nan 0.000 0.442 107 I N 3.548 124.194 120.570 0.126 0.000 2.379 107 I HA 0.198 4.367 4.170 -0.000 0.000 0.290 107 I C -0.007 176.123 176.117 0.023 0.000 1.063 107 I CA -0.429 60.922 61.300 0.085 0.000 1.351 107 I CB 0.642 38.705 38.000 0.106 0.000 1.410 107 I HN 0.258 nan 8.210 nan 0.000 0.505 108 V N 6.822 126.732 119.914 -0.006 0.000 2.364 108 V HA 0.703 4.823 4.120 -0.000 0.000 0.272 108 V C 0.358 176.427 176.094 -0.040 0.000 1.036 108 V CA -0.336 61.952 62.300 -0.019 0.000 0.880 108 V CB 1.002 32.813 31.823 -0.020 0.000 0.991 108 V HN 0.836 nan 8.190 nan 0.000 0.460 109 A N 4.785 127.584 122.820 -0.035 0.000 2.475 109 A HA 0.764 5.084 4.320 -0.000 0.000 0.301 109 A C -0.686 176.885 177.584 -0.022 0.000 1.059 109 A CA -0.887 51.123 52.037 -0.044 0.000 0.710 109 A CB 1.631 20.595 19.000 -0.060 0.000 1.288 109 A HN 0.704 nan 8.150 nan 0.000 0.408 110 K N 1.669 122.060 120.400 -0.014 0.000 2.211 110 K HA 0.535 4.855 4.320 -0.000 0.000 0.275 110 K C -0.744 175.860 176.600 0.005 0.000 1.024 110 K CA -0.432 55.853 56.287 -0.004 0.000 0.887 110 K CB 1.023 33.522 32.500 -0.002 0.000 1.084 110 K HN 0.503 nan 8.250 nan 0.000 0.463 111 V N 4.944 124.860 119.914 0.004 0.000 2.521 111 V HA 0.049 4.169 4.120 -0.000 0.000 0.286 111 V C 0.403 176.505 176.094 0.012 0.000 1.034 111 V CA -0.178 62.128 62.300 0.009 0.000 1.045 111 V CB 0.572 32.397 31.823 0.004 0.000 0.974 111 V HN 0.745 nan 8.190 nan 0.000 0.480 112 K N 3.278 123.689 120.400 0.019 0.000 2.295 112 K HA 0.128 4.448 4.320 -0.000 0.000 0.270 112 K C 1.073 177.680 176.600 0.013 0.000 1.011 112 K CA -0.178 56.120 56.287 0.018 0.000 0.953 112 K CB 0.891 33.405 32.500 0.024 0.000 0.956 112 K HN 0.661 nan 8.250 nan 0.000 0.477 113 E N 0.711 120.917 120.200 0.011 0.000 2.097 113 E HA -0.165 4.185 4.350 -0.000 0.000 0.196 113 E C 0.740 177.345 176.600 0.009 0.000 1.000 113 E CA 1.519 57.924 56.400 0.008 0.000 0.804 113 E CB 0.069 29.773 29.700 0.007 0.000 0.740 113 E HN 0.730 nan 8.360 nan 0.000 0.454 114 G N -0.792 108.014 108.800 0.010 0.000 5.001 114 G HA2 0.549 4.509 3.960 -0.000 0.000 0.304 114 G HA3 0.549 4.509 3.960 -0.000 0.000 0.304 114 G C -0.720 174.186 174.900 0.011 0.000 1.400 114 G CA 0.041 45.146 45.100 0.010 0.000 1.029 114 G HN 0.259 nan 8.290 nan 0.000 0.584 115 A N 1.844 124.671 122.820 0.012 0.000 2.316 115 A HA 0.836 5.156 4.320 -0.000 0.000 0.284 115 A C -1.772 175.820 177.584 0.013 0.000 1.115 115 A CA -1.245 50.800 52.037 0.013 0.000 0.812 115 A CB 0.612 19.620 19.000 0.015 0.000 1.064 115 A HN 0.335 nan 8.150 nan 0.000 0.489 116 P HA 0.129 nan 4.420 nan 0.000 0.268 116 P C -0.279 177.032 177.300 0.018 0.000 1.208 116 P CA 0.133 63.242 63.100 0.016 0.000 0.777 116 P CB 0.569 32.279 31.700 0.017 0.000 0.875 117 E N 0.004 120.217 120.200 0.023 0.000 2.359 117 E HA 0.538 4.888 4.350 -0.000 0.000 0.255 117 E C 0.367 176.992 176.600 0.042 0.000 1.191 117 E CA -0.400 56.017 56.400 0.029 0.000 0.952 117 E CB 0.386 30.103 29.700 0.029 0.000 1.152 117 E HN 0.775 nan 8.360 nan 0.000 0.496 118 G N 0.162 108.998 108.800 0.059 0.000 2.555 118 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.686 118 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.686 118 G C -1.212 173.762 174.900 0.123 0.000 1.275 118 G CA -0.878 44.280 45.100 0.097 0.000 0.871 118 G HN 0.365 nan 8.290 nan 0.000 0.603 119 F N 1.514 121.480 119.950 0.027 0.000 2.502 119 F HA 0.547 5.074 4.527 -0.000 0.000 0.371 119 F C 0.958 176.782 175.800 0.040 0.000 1.083 119 F CA 0.535 58.555 58.000 0.032 0.000 1.174 119 F CB 1.118 40.135 39.000 0.029 0.000 1.096 119 F HN 0.552 nan 8.300 nan 0.000 0.545 120 S N 5.963 121.373 115.700 -0.482 0.000 2.423 120 S HA 0.691 5.161 4.470 -0.000 0.000 0.317 120 S C -0.117 174.202 174.600 -0.470 0.000 1.065 120 S CA -0.715 57.304 58.200 -0.302 0.000 1.111 120 S CB -0.132 62.968 63.200 -0.165 0.000 0.968 120 S HN 0.908 nan 8.310 nan 0.000 0.474 121 A N 5.398 128.115 122.820 -0.171 0.000 2.477 121 A HA 0.525 4.845 4.320 -0.000 0.000 0.246 121 A C -0.101 177.504 177.584 0.034 0.000 1.078 121 A CA -0.141 51.895 52.037 -0.002 0.000 0.770 121 A CB -0.060 19.067 19.000 0.212 0.000 1.011 121 A HN 0.879 nan 8.150 nan 0.000 0.494 122 I N 2.300 122.913 120.570 0.071 0.000 2.382 122 I HA 0.296 4.466 4.170 -0.000 0.000 0.285 122 I C -0.264 175.946 176.117 0.156 0.000 1.007 122 I CA 0.042 61.423 61.300 0.135 0.000 1.142 122 I CB 1.466 39.532 38.000 0.112 0.000 1.289 122 I HN 0.720 nan 8.210 nan 0.000 0.453 123 E N 6.259 126.562 120.200 0.170 0.000 2.222 123 E HA 0.490 4.840 4.350 -0.000 0.000 0.267 123 E C -0.861 175.841 176.600 0.170 0.000 0.884 123 E CA -0.897 55.592 56.400 0.149 0.000 0.764 123 E CB 2.968 32.746 29.700 0.130 0.000 1.169 123 E HN 0.450 nan 8.360 nan 0.000 0.413 124 I N 2.870 123.523 120.570 0.139 0.000 2.471 124 I HA -0.074 4.095 4.170 -0.000 0.000 0.294 124 I C 1.301 177.520 176.117 0.169 0.000 1.123 124 I CA 0.385 61.792 61.300 0.179 0.000 1.336 124 I CB 0.200 38.251 38.000 0.085 0.000 1.430 124 I HN 0.542 nan 8.210 nan 0.000 0.533 125 S N 3.492 119.311 115.700 0.197 0.000 2.486 125 S HA 0.121 4.591 4.470 -0.000 0.000 0.220 125 S C 0.522 175.214 174.600 0.153 0.000 1.011 125 S CA -0.153 58.138 58.200 0.152 0.000 0.921 125 S CB 0.196 63.480 63.200 0.140 0.000 0.785 125 S HN 0.711 nan 8.310 nan 0.000 0.517 126 E N -0.593 119.729 120.200 0.203 0.000 2.321 126 E HA 0.547 4.896 4.350 -0.000 0.000 0.278 126 E C -2.219 174.551 176.600 0.284 0.000 0.902 126 E CA -0.844 55.670 56.400 0.190 0.000 0.758 126 E CB 1.668 31.446 29.700 0.130 0.000 1.213 126 E HN 0.229 nan 8.360 nan 0.000 0.426 127 F N 3.242 123.239 119.950 0.078 0.000 2.557 127 F HA 0.607 5.133 4.527 -0.000 0.000 0.316 127 F C 0.245 176.060 175.800 0.024 0.000 1.141 127 F CA -0.271 57.765 58.000 0.061 0.000 0.922 127 F CB 1.823 40.826 39.000 0.005 0.000 1.194 127 F HN 0.562 nan 8.300 nan 0.000 0.443 128 G N 3.153 111.553 108.800 -0.666 0.000 2.558 128 G HA2 0.581 4.541 3.960 -0.000 0.000 0.218 128 G HA3 0.581 4.541 3.960 -0.000 0.000 0.218 128 G C -0.587 173.962 174.900 -0.584 0.000 1.567 128 G CA 0.369 45.201 45.100 -0.447 0.000 0.950 128 G HN 1.118 nan 8.290 nan 0.000 0.517 129 A N -1.862 120.508 122.820 -0.750 0.000 2.608 129 A HA 0.653 4.973 4.320 -0.000 0.000 0.292 129 A C -1.900 175.429 177.584 -0.425 0.000 1.066 129 A CA -0.697 51.091 52.037 -0.415 0.000 0.676 129 A CB 0.573 19.526 19.000 -0.077 0.000 1.277 129 A HN 0.269 nan 8.150 nan 0.000 0.413 130 F N 0.692 120.703 119.950 0.101 0.000 2.421 130 F HA 0.665 5.192 4.527 -0.000 0.000 0.337 130 F C 0.775 176.643 175.800 0.114 0.000 1.105 130 F CA 0.194 58.275 58.000 0.134 0.000 1.049 130 F CB 2.169 41.275 39.000 0.176 0.000 1.139 130 F HN 0.840 nan 8.300 nan 0.000 0.479 131 A N 2.553 125.566 122.820 0.321 0.000 2.414 131 A HA 0.569 4.889 4.320 -0.000 0.000 0.306 131 A C -1.170 176.533 177.584 0.197 0.000 1.054 131 A CA -0.870 51.288 52.037 0.202 0.000 0.724 131 A CB 1.009 20.087 19.000 0.131 0.000 1.267 131 A HN 0.705 nan 8.150 nan 0.000 0.418 132 D N 0.500 120.985 120.400 0.142 0.000 2.414 132 D HA 0.049 4.689 4.640 -0.000 0.000 0.259 132 D C 0.577 176.940 176.300 0.104 0.000 1.269 132 D CA -0.198 53.875 54.000 0.122 0.000 1.028 132 D CB 0.078 40.929 40.800 0.086 0.000 1.093 132 D HN 0.499 nan 8.370 nan 0.000 0.545 133 N N -1.152 117.601 118.700 0.088 0.000 2.430 133 N HA -0.125 4.615 4.740 -0.000 0.000 0.186 133 N C 0.047 175.585 175.510 0.046 0.000 1.032 133 N CA 0.817 53.907 53.050 0.066 0.000 0.893 133 N CB 0.037 38.557 38.487 0.054 0.000 0.957 133 N HN 0.355 nan 8.380 nan 0.000 0.442 134 D N -0.143 120.286 120.400 0.047 0.000 2.363 134 D HA 0.121 4.760 4.640 -0.000 0.000 0.214 134 D C 0.309 176.632 176.300 0.039 0.000 1.093 134 D CA 0.011 54.033 54.000 0.036 0.000 0.837 134 D CB 0.482 41.302 40.800 0.033 0.000 0.948 134 D HN -0.031 nan 8.370 nan 0.000 0.507 135 L N -0.860 120.393 121.223 0.050 0.000 4.759 135 L HA -0.195 4.145 4.340 -0.000 0.000 0.419 135 L C -0.113 176.790 176.870 0.055 0.000 1.093 135 L CA 0.437 55.307 54.840 0.051 0.000 1.037 135 L CB -2.310 39.770 42.059 0.035 0.000 2.095 135 L HN -0.089 nan 8.230 nan 0.000 0.739 136 V N 0.807 120.756 119.914 0.059 0.000 2.470 136 V HA 0.109 4.229 4.120 -0.000 0.000 0.276 136 V C 1.299 177.442 176.094 0.083 0.000 1.040 136 V CA -0.583 61.753 62.300 0.060 0.000 1.008 136 V CB 0.938 32.792 31.823 0.052 0.000 0.990 136 V HN 0.201 nan 8.190 nan 0.000 0.477 137 E N 3.175 123.425 120.200 0.084 0.000 2.414 137 E HA 0.210 4.560 4.350 -0.000 0.000 0.263 137 E C -0.721 175.950 176.600 0.118 0.000 1.000 137 E CA -0.175 56.292 56.400 0.111 0.000 0.914 137 E CB 1.175 30.935 29.700 0.099 0.000 0.948 137 E HN 0.490 nan 8.360 nan 0.000 0.444 138 V N 4.407 124.418 119.914 0.162 0.000 2.435 138 V HA 0.065 4.185 4.120 -0.000 0.000 0.290 138 V C 0.176 176.372 176.094 0.171 0.000 1.030 138 V CA -0.883 61.504 62.300 0.144 0.000 0.881 138 V CB 1.467 33.373 31.823 0.139 0.000 0.983 138 V HN 0.605 nan 8.190 nan 0.000 0.445 139 E N 2.619 122.884 120.200 0.108 0.000 2.344 139 E HA 0.334 4.684 4.350 -0.000 0.000 0.270 139 E C -0.073 176.562 176.600 0.058 0.000 1.021 139 E CA -0.252 56.198 56.400 0.084 0.000 0.887 139 E CB 1.350 31.077 29.700 0.045 0.000 0.997 139 E HN 0.687 nan 8.360 nan 0.000 0.429 140 T N 0.958 115.523 114.554 0.018 0.000 2.912 140 T HA 0.299 4.649 4.350 -0.000 0.000 0.299 140 T C -1.079 173.497 174.700 -0.207 0.000 1.052 140 T CA -0.979 61.082 62.100 -0.065 0.000 0.996 140 T CB 1.519 70.424 68.868 0.062 0.000 1.070 140 T HN 0.197 nan 8.240 nan 0.000 0.465 141 D N 2.822 123.125 120.400 -0.162 0.000 2.255 141 D HA 0.485 5.124 4.640 -0.000 0.000 0.249 141 D C -0.160 176.011 176.300 -0.215 0.000 1.078 141 D CA -0.162 53.737 54.000 -0.168 0.000 0.896 141 D CB 1.249 41.988 40.800 -0.102 0.000 1.194 141 D HN 0.522 nan 8.370 nan 0.000 0.429 142 L N 2.264 123.355 121.223 -0.219 0.000 2.322 142 L HA 0.560 4.900 4.340 -0.000 0.000 0.281 142 L C -0.204 176.599 176.870 -0.111 0.000 1.014 142 L CA -0.767 53.948 54.840 -0.209 0.000 0.815 142 L CB 1.404 43.316 42.059 -0.245 0.000 1.247 142 L HN 0.152 nan 8.230 nan 0.000 0.421 143 I N 2.914 123.437 120.570 -0.078 0.000 2.439 143 I HA 0.285 4.455 4.170 -0.000 0.000 0.285 143 I C -0.379 175.739 176.117 0.003 0.000 1.021 143 I CA -0.568 60.715 61.300 -0.028 0.000 1.091 143 I CB 1.645 39.639 38.000 -0.009 0.000 1.242 143 I HN 0.572 nan 8.210 nan 0.000 0.439 144 N N 3.679 122.397 118.700 0.030 0.000 2.399 144 N HA 0.550 5.290 4.740 -0.000 0.000 0.250 144 N C 0.251 175.837 175.510 0.127 0.000 1.272 144 N CA -0.034 53.064 53.050 0.080 0.000 0.928 144 N CB 1.379 39.924 38.487 0.097 0.000 1.158 144 N HN 0.812 nan 8.380 nan 0.000 0.463 145 G N -2.374 106.535 108.800 0.183 0.000 3.003 145 G HA2 0.749 4.709 3.960 -0.000 0.000 0.243 145 G HA3 0.749 4.709 3.960 -0.000 0.000 0.243 145 G C -0.624 174.454 174.900 0.297 0.000 1.176 145 G CA -0.014 45.241 45.100 0.258 0.000 0.812 145 G HN 0.803 nan 8.290 nan 0.000 0.584 146 G N -2.576 106.306 108.800 0.137 0.000 2.356 146 G HA2 0.509 4.469 3.960 -0.000 0.000 0.288 146 G HA3 0.509 4.469 3.960 -0.000 0.000 0.288 146 G C -2.061 172.624 174.900 -0.358 0.000 1.302 146 G CA 0.177 45.102 45.100 -0.293 0.000 0.887 146 G HN 1.384 nan 8.290 nan 0.000 0.521 147 V N 0.504 120.060 119.914 -0.596 0.000 2.483 147 V HA 0.561 4.681 4.120 -0.000 0.000 0.297 147 V C -0.371 175.534 176.094 -0.315 0.000 1.027 147 V CA -0.659 61.470 62.300 -0.284 0.000 0.855 147 V CB 1.497 33.228 31.823 -0.152 0.000 0.995 147 V HN 0.848 nan 8.190 nan 0.000 0.424 148 L N 7.076 128.289 121.223 -0.016 0.000 2.363 148 L HA 0.413 4.753 4.340 -0.000 0.000 0.286 148 L C -0.149 176.754 176.870 0.055 0.000 1.106 148 L CA 0.450 55.370 54.840 0.134 0.000 0.859 148 L CB 0.895 43.100 42.059 0.245 0.000 1.223 148 L HN 0.475 nan 8.230 nan 0.000 0.446 149 V N 5.233 125.164 119.914 0.028 0.000 2.353 149 V HA 0.487 4.606 4.120 -0.000 0.000 0.264 149 V C 0.653 176.770 176.094 0.037 0.000 1.049 149 V CA 0.035 62.348 62.300 0.020 0.000 0.896 149 V CB 0.621 32.446 31.823 0.002 0.000 1.025 149 V HN 0.913 nan 8.190 nan 0.000 0.475 150 T N 1.045 115.619 114.554 0.034 0.000 2.773 150 T HA 0.407 4.757 4.350 -0.000 0.000 0.278 150 T C 0.246 174.960 174.700 0.023 0.000 1.011 150 T CA -0.686 61.434 62.100 0.033 0.000 1.014 150 T CB 1.850 70.740 68.868 0.037 0.000 1.293 150 T HN 0.315 nan 8.240 nan 0.000 0.554 151 N N -0.841 117.871 118.700 0.020 0.000 2.275 151 N HA 0.249 4.989 4.740 -0.000 0.000 0.236 151 N C -0.686 174.832 175.510 0.013 0.000 1.154 151 N CA -0.326 52.733 53.050 0.015 0.000 0.866 151 N CB 0.064 38.559 38.487 0.013 0.000 1.093 151 N HN 0.377 nan 8.380 nan 0.000 0.515 152 K N 1.923 122.333 120.400 0.016 0.000 2.276 152 K HA 0.323 4.643 4.320 -0.000 0.000 0.285 152 K C -2.366 174.240 176.600 0.011 0.000 1.062 152 K CA -2.342 53.953 56.287 0.014 0.000 0.918 152 K CB 0.674 33.184 32.500 0.017 0.000 1.055 152 K HN 0.129 nan 8.250 nan 0.000 0.477 153 P HA 0.017 nan 4.420 nan 0.000 0.268 153 P C -0.850 176.451 177.300 0.002 0.000 1.205 153 P CA -0.295 62.806 63.100 0.002 0.000 0.771 153 P CB 0.832 32.531 31.700 -0.001 0.000 0.858 154 V N 4.846 124.758 119.914 -0.003 0.000 2.444 154 V HA 0.358 4.478 4.120 -0.000 0.000 0.294 154 V C 0.413 176.496 176.094 -0.019 0.000 1.022 154 V CA -0.566 61.730 62.300 -0.006 0.000 0.850 154 V CB 1.490 33.312 31.823 -0.003 0.000 0.992 154 V HN 0.390 nan 8.190 nan 0.000 0.426 155 I N 3.933 124.488 120.570 -0.026 0.000 2.377 155 I HA 0.440 4.609 4.170 -0.000 0.000 0.293 155 I C 0.131 176.206 176.117 -0.071 0.000 0.987 155 I CA -0.691 60.583 61.300 -0.043 0.000 1.185 155 I CB 1.604 39.581 38.000 -0.038 0.000 1.341 155 I HN 0.458 nan 8.210 nan 0.000 0.455 156 E N 4.032 124.181 120.200 -0.086 0.000 2.354 156 E HA 0.519 4.869 4.350 -0.000 0.000 0.269 156 E C 0.475 176.958 176.600 -0.195 0.000 1.036 156 E CA 0.364 56.682 56.400 -0.137 0.000 0.876 156 E CB 1.216 30.853 29.700 -0.105 0.000 1.009 156 E HN 0.852 nan 8.360 nan 0.000 0.416 157 G N 1.310 109.888 108.800 -0.370 0.000 2.728 157 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.294 157 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.294 157 G C -1.273 173.345 174.900 -0.470 0.000 1.342 157 G CA -0.662 44.141 45.100 -0.496 0.000 0.866 157 G HN 0.316 nan 8.290 nan 0.000 0.534 158 Y N -0.154 120.152 120.300 0.009 0.000 2.587 158 Y HA 0.741 5.291 4.550 -0.000 0.000 0.337 158 Y C 0.724 176.614 175.900 -0.016 0.000 1.065 158 Y CA -0.798 57.305 58.100 0.005 0.000 1.126 158 Y CB 1.868 40.342 38.460 0.024 0.000 1.279 158 Y HN 0.678 nan 8.280 nan 0.000 0.489 159 K N 1.122 121.628 120.400 0.177 0.000 2.213 159 K HA 0.666 4.985 4.320 -0.000 0.000 0.270 159 K C -1.819 174.800 176.600 0.032 0.000 1.002 159 K CA -0.425 55.898 56.287 0.060 0.000 0.868 159 K CB 0.839 33.363 32.500 0.040 0.000 1.093 159 K HN 0.502 nan 8.250 nan 0.000 0.454 160 V N 4.171 124.079 119.914 -0.010 0.000 2.384 160 V HA 0.412 4.532 4.120 -0.000 0.000 0.287 160 V C -0.556 175.458 176.094 -0.135 0.000 1.020 160 V CA -0.400 61.888 62.300 -0.020 0.000 0.850 160 V CB 1.147 32.980 31.823 0.017 0.000 0.987 160 V HN 0.994 nan 8.190 nan 0.000 0.436 161 S N 3.288 118.810 115.700 -0.295 0.000 2.638 161 S HA 1.033 5.502 4.470 -0.000 0.000 0.274 161 S C -0.367 173.664 174.600 -0.949 0.000 1.157 161 S CA -0.096 57.612 58.200 -0.820 0.000 0.826 161 S CB 2.400 65.327 63.200 -0.454 0.000 1.139 161 S HN 1.533 nan 8.310 nan 0.000 0.474 162 G N -0.426 107.495 108.800 -1.465 0.000 2.323 162 G HA2 0.482 4.441 3.960 -0.000 0.000 0.291 162 G HA3 0.482 4.441 3.960 -0.000 0.000 0.291 162 G C -2.595 171.931 174.900 -0.624 0.000 1.278 162 G CA -0.709 43.988 45.100 -0.673 0.000 0.860 162 G HN 0.720 nan 8.290 nan 0.000 0.504 163 Y N -0.920 119.389 120.300 0.015 0.000 2.512 163 Y HA 0.795 5.345 4.550 -0.000 0.000 0.348 163 Y C 0.308 176.258 175.900 0.084 0.000 0.990 163 Y CA -0.710 57.452 58.100 0.104 0.000 1.033 163 Y CB 2.502 41.014 38.460 0.087 0.000 1.259 163 Y HN 0.487 nan 8.280 nan 0.000 0.461 164 I N 3.243 123.914 120.570 0.168 0.000 2.730 164 I HA 0.471 4.641 4.170 -0.000 0.000 0.298 164 I C -1.668 174.406 176.117 -0.071 0.000 1.089 164 I CA -1.044 60.201 61.300 -0.092 0.000 1.041 164 I CB 2.530 40.308 38.000 -0.369 0.000 1.235 164 I HN 0.347 nan 8.210 nan 0.000 0.423 165 L N 7.724 128.867 121.223 -0.132 0.000 2.464 165 L HA 0.647 4.986 4.340 -0.000 0.000 0.266 165 L C -2.710 174.169 176.870 0.014 0.000 0.965 165 L CA -1.644 53.206 54.840 0.017 0.000 0.833 165 L CB 2.251 44.371 42.059 0.103 0.000 1.296 165 L HN 0.173 nan 8.230 nan 0.000 0.405 166 P HA 0.144 nan 4.420 nan 0.000 0.271 166 P C -1.105 176.330 177.300 0.225 0.000 1.218 166 P CA -0.074 63.182 63.100 0.259 0.000 0.780 166 P CB 0.517 32.291 31.700 0.123 0.000 0.901 167 D N 3.136 123.806 120.400 0.450 0.000 2.563 167 D HA 0.306 4.946 4.640 -0.000 0.000 0.222 167 D C -0.884 175.724 176.300 0.514 0.000 1.145 167 D CA -0.118 54.148 54.000 0.444 0.000 1.001 167 D CB -1.121 40.039 40.800 0.600 0.000 1.049 167 D HN 0.222 nan 8.370 nan 0.000 0.515 168 F N -1.345 118.824 119.950 0.365 0.000 2.877 168 F HA 0.538 5.064 4.527 -0.000 0.000 0.319 168 F C -0.831 175.106 175.800 0.228 0.000 1.174 168 F CA -1.323 56.840 58.000 0.271 0.000 0.903 168 F CB 0.446 39.608 39.000 0.270 0.000 1.357 168 F HN -0.224 nan 8.300 nan 0.000 0.472 169 S N 1.187 117.143 115.700 0.428 0.000 2.525 169 S HA 0.792 5.262 4.470 -0.000 0.000 0.278 169 S C -1.092 173.701 174.600 0.321 0.000 1.234 169 S CA -0.439 57.845 58.200 0.141 0.000 1.058 169 S CB 0.566 63.819 63.200 0.087 0.000 0.983 169 S HN 0.678 nan 8.310 nan 0.000 0.495 170 F N -0.500 119.551 119.950 0.167 0.000 2.713 170 F HA 0.728 5.255 4.527 -0.000 0.000 0.311 170 F C -0.906 174.955 175.800 0.103 0.000 1.141 170 F CA -1.506 56.599 58.000 0.174 0.000 0.939 170 F CB 0.617 39.746 39.000 0.215 0.000 1.325 170 F HN 0.488 nan 8.300 nan 0.000 0.453 171 D N 0.677 121.266 120.400 0.315 0.000 2.569 171 D HA 0.600 5.240 4.640 -0.000 0.000 0.266 171 D C 1.002 177.462 176.300 0.267 0.000 1.164 171 D CA -0.369 53.749 54.000 0.196 0.000 1.071 171 D CB 0.954 41.825 40.800 0.119 0.000 1.183 171 D HN 0.799 nan 8.370 nan 0.000 0.613 172 A N -0.601 122.320 122.820 0.168 0.000 2.032 172 A HA -0.164 4.156 4.320 -0.000 0.000 0.221 172 A C 1.980 179.641 177.584 0.129 0.000 1.165 172 A CA 2.576 54.700 52.037 0.146 0.000 0.645 172 A CB -1.619 17.437 19.000 0.093 0.000 0.807 172 A HN 0.750 nan 8.150 nan 0.000 0.453 173 T N -2.472 112.154 114.554 0.121 0.000 2.962 173 T HA -0.022 4.328 4.350 -0.000 0.000 0.270 173 T C 1.356 176.116 174.700 0.100 0.000 1.088 173 T CA 1.613 63.770 62.100 0.095 0.000 1.127 173 T CB -0.412 68.504 68.868 0.081 0.000 0.883 173 T HN 0.971 nan 8.240 nan 0.000 0.493 174 V N -2.769 117.226 119.914 0.136 0.000 3.548 174 V HA 0.719 4.839 4.120 -0.000 0.000 0.279 174 V C 2.559 178.674 176.094 0.035 0.000 1.446 174 V CA 0.191 62.551 62.300 0.100 0.000 1.023 174 V CB -0.655 31.245 31.823 0.129 0.000 0.820 174 V HN 0.383 nan 8.190 nan 0.000 0.438 175 A N 1.809 124.701 122.820 0.120 0.000 1.903 175 A HA -0.102 4.218 4.320 -0.000 0.000 0.219 175 A C 0.553 178.121 177.584 -0.026 0.000 1.191 175 A CA 2.733 54.798 52.037 0.046 0.000 0.638 175 A CB -2.024 17.177 19.000 0.335 0.000 0.823 175 A HN 0.625 nan 8.150 nan 0.000 0.451 176 P HA -0.123 nan 4.420 nan 0.000 0.216 176 P C 1.405 178.703 177.300 -0.003 0.000 1.150 176 P CA 0.937 64.055 63.100 0.030 0.000 0.837 176 P CB -0.181 31.545 31.700 0.043 0.000 0.786 177 L N -0.848 120.365 121.223 -0.016 0.000 2.056 177 L HA -0.110 4.230 4.340 -0.000 0.000 0.207 177 L C 2.452 179.286 176.870 -0.059 0.000 1.078 177 L CA 1.445 56.272 54.840 -0.022 0.000 0.749 177 L CB -1.367 40.696 42.059 0.007 0.000 0.901 177 L HN -0.054 nan 8.230 nan 0.000 0.433 178 V N -3.359 116.479 119.914 -0.128 0.000 2.788 178 V HA -0.046 4.073 4.120 -0.000 0.000 0.251 178 V C 2.166 178.189 176.094 -0.118 0.000 1.068 178 V CA 0.952 63.166 62.300 -0.144 0.000 1.090 178 V CB -0.419 31.222 31.823 -0.303 0.000 0.710 178 V HN 0.322 nan 8.190 nan 0.000 0.467 179 K N 1.343 121.681 120.400 -0.103 0.000 2.186 179 K HA 0.393 4.712 4.320 -0.000 0.000 0.202 179 K C 1.197 177.879 176.600 0.136 0.000 1.052 179 K CA 0.797 57.135 56.287 0.086 0.000 0.965 179 K CB -0.070 32.489 32.500 0.098 0.000 0.746 179 K HN 0.617 nan 8.250 nan 0.000 0.457 180 A N 0.178 123.011 122.820 0.022 0.000 2.322 180 A HA 0.507 4.827 4.320 -0.000 0.000 0.269 180 A C 0.950 178.457 177.584 -0.128 0.000 1.094 180 A CA 0.384 52.425 52.037 0.007 0.000 0.807 180 A CB 0.218 19.221 19.000 0.005 0.000 1.047 180 A HN 0.430 nan 8.150 nan 0.000 0.487 181 G N -0.515 108.221 108.800 -0.106 0.000 2.179 181 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.220 181 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.220 181 G C -0.122 174.594 174.900 -0.306 0.000 0.990 181 G CA -0.061 44.922 45.100 -0.196 0.000 0.646 181 G HN 0.587 nan 8.290 nan 0.000 0.517 182 F N 1.703 121.570 119.950 -0.138 0.000 2.467 182 F HA 0.467 4.994 4.527 -0.000 0.000 0.362 182 F C 0.946 176.642 175.800 -0.173 0.000 1.090 182 F CA 0.019 57.901 58.000 -0.197 0.000 1.202 182 F CB 1.085 39.933 39.000 -0.253 0.000 1.113 182 F HN 0.053 nan 8.300 nan 0.000 0.541 183 K N 3.311 123.712 120.400 0.002 0.000 2.227 183 K HA 0.572 4.892 4.320 -0.000 0.000 0.280 183 K C -1.420 175.108 176.600 -0.121 0.000 1.041 183 K CA -0.433 55.831 56.287 -0.038 0.000 0.905 183 K CB 0.901 33.366 32.500 -0.060 0.000 1.068 183 K HN 0.480 nan 8.250 nan 0.000 0.470 184 V N 4.348 124.141 119.914 -0.202 0.000 2.448 184 V HA 0.305 4.425 4.120 -0.000 0.000 0.295 184 V C -0.644 175.353 176.094 -0.161 0.000 1.025 184 V CA -0.744 61.349 62.300 -0.346 0.000 0.859 184 V CB 1.471 32.769 31.823 -0.876 0.000 0.988 184 V HN 0.852 nan 8.190 nan 0.000 0.431 185 E N 3.988 124.117 120.200 -0.120 0.000 2.222 185 E HA 0.559 4.908 4.350 -0.000 0.000 0.267 185 E C -1.068 175.492 176.600 -0.066 0.000 0.884 185 E CA -0.720 55.656 56.400 -0.040 0.000 0.764 185 E CB 2.650 32.324 29.700 -0.043 0.000 1.169 185 E HN 0.577 nan 8.360 nan 0.000 0.413 186 I N 3.349 123.883 120.570 -0.061 0.000 2.301 186 I HA 0.115 4.285 4.170 -0.000 0.000 0.292 186 I C -0.028 176.080 176.117 -0.016 0.000 1.046 186 I CA -0.656 60.590 61.300 -0.090 0.000 1.282 186 I CB 0.754 38.597 38.000 -0.263 0.000 1.409 186 I HN 0.187 nan 8.210 nan 0.000 0.484 187 V N 6.206 126.135 119.914 0.024 0.000 2.673 187 V HA 0.135 4.255 4.120 -0.000 0.000 0.303 187 V C 1.366 177.502 176.094 0.069 0.000 1.046 187 V CA 1.045 63.367 62.300 0.037 0.000 1.126 187 V CB 0.611 32.455 31.823 0.034 0.000 0.934 187 V HN 1.150 nan 8.190 nan 0.000 0.487 188 G N 3.349 112.178 108.800 0.048 0.000 2.148 188 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.254 188 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.254 188 G C 0.275 175.214 174.900 0.065 0.000 0.981 188 G CA 0.638 45.771 45.100 0.056 0.000 0.670 188 G HN 1.349 nan 8.290 nan 0.000 0.528 189 T N -3.787 110.798 114.554 0.052 0.000 2.864 189 T HA 0.693 5.043 4.350 -0.000 0.000 0.289 189 T C 0.414 175.133 174.700 0.033 0.000 1.082 189 T CA 0.049 62.174 62.100 0.042 0.000 1.009 189 T CB 1.888 70.772 68.868 0.027 0.000 1.234 189 T HN 0.038 nan 8.240 nan 0.000 0.526 190 E N 0.172 120.395 120.200 0.039 0.000 2.444 190 E HA 0.278 4.628 4.350 -0.000 0.000 0.191 190 E C -0.170 176.509 176.600 0.131 0.000 1.041 190 E CA -0.140 56.301 56.400 0.070 0.000 0.883 190 E CB 0.033 29.768 29.700 0.059 0.000 1.024 190 E HN 0.425 nan 8.360 nan 0.000 0.470 191 L N 1.825 123.088 121.223 0.066 0.000 2.305 191 L HA 0.359 4.698 4.340 -0.000 0.000 0.281 191 L C -0.348 176.574 176.870 0.086 0.000 1.085 191 L CA -0.710 54.141 54.840 0.018 0.000 0.813 191 L CB 0.115 42.124 42.059 -0.084 0.000 1.157 191 L HN 0.096 nan 8.230 nan 0.000 0.436 192 Y N 1.929 122.183 120.300 -0.076 0.000 2.713 192 Y HA 0.851 5.401 4.550 -0.000 0.000 0.335 192 Y C -1.343 174.517 175.900 -0.066 0.000 1.222 192 Y CA -1.176 56.872 58.100 -0.087 0.000 1.061 192 Y CB 1.409 39.820 38.460 -0.082 0.000 1.314 192 Y HN 0.589 nan 8.280 nan 0.000 0.453 193 A N 0.904 123.692 122.820 -0.054 0.000 2.594 193 A HA 0.838 5.158 4.320 -0.000 0.000 0.291 193 A C -2.136 175.483 177.584 0.058 0.000 1.105 193 A CA -0.798 51.189 52.037 -0.083 0.000 0.694 193 A CB 1.724 20.727 19.000 0.006 0.000 1.291 193 A HN 0.981 nan 8.150 nan 0.000 0.410 194 V N 1.351 121.299 119.914 0.057 0.000 2.540 194 V HA 0.567 4.686 4.120 -0.000 0.000 0.302 194 V C 0.567 176.696 176.094 0.058 0.000 1.035 194 V CA -0.145 62.193 62.300 0.063 0.000 0.873 194 V CB 1.893 33.766 31.823 0.084 0.000 0.992 194 V HN 1.180 nan 8.190 nan 0.000 0.428 195 T N 0.698 115.301 114.554 0.081 0.000 2.926 195 T HA 0.296 4.645 4.350 -0.000 0.000 0.307 195 T C -0.098 174.661 174.700 0.098 0.000 1.059 195 T CA -0.601 61.572 62.100 0.121 0.000 1.122 195 T CB 0.779 69.772 68.868 0.210 0.000 0.972 195 T HN 0.818 nan 8.240 nan 0.000 0.545 196 D N 1.490 121.956 120.400 0.111 0.000 2.478 196 D HA 0.413 5.053 4.640 -0.000 0.000 0.274 196 D C 1.572 177.940 176.300 0.113 0.000 1.234 196 D CA -0.427 53.636 54.000 0.106 0.000 1.069 196 D CB -0.001 40.874 40.800 0.126 0.000 1.113 196 D HN 0.578 nan 8.370 nan 0.000 0.571 197 A N -0.511 122.367 122.820 0.096 0.000 2.076 197 A HA -0.204 4.116 4.320 -0.000 0.000 0.220 197 A C 1.456 179.115 177.584 0.124 0.000 1.160 197 A CA 1.450 53.541 52.037 0.089 0.000 0.653 197 A CB -1.110 17.933 19.000 0.072 0.000 0.801 197 A HN 0.644 nan 8.150 nan 0.000 0.455 198 N N -1.338 117.460 118.700 0.164 0.000 2.336 198 N HA 0.338 5.078 4.740 -0.000 0.000 0.189 198 N C 0.956 176.648 175.510 0.304 0.000 1.113 198 N CA 0.670 53.854 53.050 0.223 0.000 0.858 198 N CB 0.429 39.058 38.487 0.236 0.000 0.970 198 N HN 0.535 nan 8.380 nan 0.000 0.471 199 G N 0.169 109.120 108.800 0.251 0.000 2.159 199 G HA2 -0.334 3.625 3.960 -0.000 0.000 0.256 199 G HA3 -0.334 3.625 3.960 -0.000 0.000 0.256 199 G C -0.301 174.718 174.900 0.198 0.000 0.977 199 G CA -0.070 45.184 45.100 0.256 0.000 0.652 199 G HN 0.454 nan 8.290 nan 0.000 0.531 200 Y N 1.085 121.356 120.300 -0.049 0.000 2.299 200 Y HA 0.619 5.169 4.550 -0.000 0.000 0.326 200 Y C 0.183 176.000 175.900 -0.138 0.000 1.164 200 Y CA -1.444 56.400 58.100 -0.428 0.000 1.234 200 Y CB 0.441 38.609 38.460 -0.488 0.000 1.219 200 Y HN 0.530 nan 8.280 nan 0.000 0.497 201 F N 2.604 121.882 119.950 -1.119 0.000 2.599 201 F HA 0.737 5.263 4.527 -0.000 0.000 0.311 201 F C -1.708 173.449 175.800 -1.071 0.000 1.076 201 F CA -1.125 56.386 58.000 -0.815 0.000 0.937 201 F CB 1.787 40.538 39.000 -0.415 0.000 1.282 201 F HN 0.539 nan 8.300 nan 0.000 0.460 202 E N 2.698 122.564 120.200 -0.556 0.000 2.304 202 E HA 0.611 4.961 4.350 -0.000 0.000 0.277 202 E C -1.962 174.566 176.600 -0.119 0.000 0.898 202 E CA -0.886 55.275 56.400 -0.397 0.000 0.764 202 E CB 2.582 32.105 29.700 -0.294 0.000 1.216 202 E HN 0.749 nan 8.360 nan 0.000 0.419 203 I N 2.862 123.396 120.570 -0.060 0.000 2.362 203 I HA 0.313 4.482 4.170 -0.000 0.000 0.289 203 I C 0.149 176.226 176.117 -0.066 0.000 0.994 203 I CA -0.637 60.620 61.300 -0.071 0.000 1.158 203 I CB 1.815 39.782 38.000 -0.056 0.000 1.315 203 I HN 0.697 nan 8.210 nan 0.000 0.451 204 T N 1.068 115.579 114.554 -0.072 0.000 2.936 204 T HA 0.599 4.949 4.350 -0.000 0.000 0.282 204 T C 0.940 175.607 174.700 -0.056 0.000 1.003 204 T CA -0.104 61.968 62.100 -0.047 0.000 1.005 204 T CB 1.637 70.480 68.868 -0.041 0.000 1.097 204 T HN 1.029 nan 8.240 nan 0.000 0.532 205 G N 0.028 108.798 108.800 -0.050 0.000 2.221 205 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.265 205 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.265 205 G C -0.043 174.824 174.900 -0.054 0.000 1.041 205 G CA -0.011 45.050 45.100 -0.065 0.000 0.807 205 G HN 1.054 nan 8.290 nan 0.000 0.502 206 V N 1.304 121.201 119.914 -0.028 0.000 2.432 206 V HA 0.343 4.463 4.120 -0.000 0.000 0.271 206 V C -1.263 174.880 176.094 0.081 0.000 1.046 206 V CA -1.386 60.906 62.300 -0.014 0.000 0.945 206 V CB 1.388 33.192 31.823 -0.032 0.000 0.992 206 V HN 0.173 nan 8.190 nan 0.000 0.471 207 P HA 0.167 nan 4.420 nan 0.000 0.269 207 P C -0.223 177.262 177.300 0.308 0.000 1.209 207 P CA -0.073 63.124 63.100 0.161 0.000 0.776 207 P CB 0.483 32.279 31.700 0.161 0.000 0.876 208 A N 2.977 125.957 122.820 0.267 0.000 2.567 208 A HA 0.130 4.449 4.320 -0.000 0.000 0.240 208 A C 0.477 178.155 177.584 0.156 0.000 1.053 208 A CA 0.714 52.939 52.037 0.312 0.000 0.755 208 A CB -0.753 18.417 19.000 0.284 0.000 0.978 208 A HN 0.606 nan 8.150 nan 0.000 0.507 209 N N 1.332 120.078 118.700 0.077 0.000 2.747 209 N HA 0.328 5.068 4.740 -0.000 0.000 0.262 209 N C 0.087 175.518 175.510 -0.131 0.000 1.261 209 N CA 0.269 53.237 53.050 -0.138 0.000 0.809 209 N CB 1.386 39.527 38.487 -0.576 0.000 1.450 209 N HN 0.595 nan 8.380 nan 0.000 0.560 210 A N 1.376 124.148 122.820 -0.079 0.000 2.169 210 A HA 0.062 4.382 4.320 -0.000 0.000 0.212 210 A C 1.722 179.260 177.584 -0.077 0.000 1.153 210 A CA 0.882 52.882 52.037 -0.062 0.000 0.756 210 A CB 0.064 19.042 19.000 -0.037 0.000 0.813 210 A HN 0.522 nan 8.150 nan 0.000 0.471 211 S N -0.693 114.942 115.700 -0.107 0.000 2.423 211 S HA 0.330 4.800 4.470 -0.000 0.000 0.231 211 S C 1.068 175.596 174.600 -0.119 0.000 1.014 211 S CA 0.893 59.031 58.200 -0.104 0.000 0.965 211 S CB -0.338 62.796 63.200 -0.111 0.000 0.785 211 S HN 1.730 nan 8.310 nan 0.000 0.495 212 G N 0.139 108.827 108.800 -0.186 0.000 2.770 212 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.686 212 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.686 212 G C -1.088 173.695 174.900 -0.196 0.000 1.180 212 G CA -1.077 43.939 45.100 -0.140 0.000 0.767 212 G HN 0.165 nan 8.290 nan 0.000 0.646 213 Y N 0.383 120.686 120.300 0.004 0.000 2.376 213 Y HA 0.690 5.239 4.550 -0.000 0.000 0.325 213 Y C 1.391 177.287 175.900 -0.007 0.000 1.199 213 Y CA -0.084 58.018 58.100 0.003 0.000 1.206 213 Y CB 1.949 40.415 38.460 0.010 0.000 1.229 213 Y HN 0.591 nan 8.280 nan 0.000 0.480 214 T N 4.160 118.821 114.554 0.178 0.000 2.795 214 T HA 0.532 4.882 4.350 -0.000 0.000 0.282 214 T C -0.456 174.274 174.700 0.050 0.000 0.980 214 T CA -0.706 61.442 62.100 0.080 0.000 1.012 214 T CB 0.315 69.208 68.868 0.042 0.000 0.936 214 T HN 0.302 nan 8.240 nan 0.000 0.457 215 L N 3.018 124.240 121.223 -0.001 0.000 2.317 215 L HA 0.561 4.901 4.340 -0.000 0.000 0.281 215 L C 0.242 177.058 176.870 -0.091 0.000 1.024 215 L CA -0.870 53.935 54.840 -0.059 0.000 0.810 215 L CB 1.599 43.607 42.059 -0.085 0.000 1.240 215 L HN 0.463 nan 8.230 nan 0.000 0.427 216 K N 4.342 124.680 120.400 -0.103 0.000 2.307 216 K HA 0.570 4.890 4.320 -0.000 0.000 0.263 216 K C -1.127 175.384 176.600 -0.148 0.000 0.973 216 K CA -0.518 55.705 56.287 -0.107 0.000 0.846 216 K CB 1.267 33.727 32.500 -0.066 0.000 1.100 216 K HN 0.521 nan 8.250 nan 0.000 0.438 217 I N 3.661 124.124 120.570 -0.179 0.000 2.321 217 I HA 0.198 4.368 4.170 -0.000 0.000 0.291 217 I C -0.213 175.855 176.117 -0.083 0.000 0.998 217 I CA -0.472 60.712 61.300 -0.193 0.000 1.227 217 I CB 1.689 39.503 38.000 -0.310 0.000 1.368 217 I HN 0.620 nan 8.210 nan 0.000 0.466 218 S N 6.817 122.505 115.700 -0.019 0.000 2.549 218 S HA 0.817 5.287 4.470 -0.000 0.000 0.280 218 S C -0.754 173.887 174.600 0.067 0.000 1.109 218 S CA -0.920 57.304 58.200 0.040 0.000 0.905 218 S CB 2.787 65.988 63.200 0.000 0.000 1.081 218 S HN 0.744 nan 8.310 nan 0.000 0.477 219 R N 0.766 121.327 120.500 0.101 0.000 2.594 219 R HA 0.606 4.946 4.340 -0.000 0.000 0.265 219 R C -0.776 175.608 176.300 0.139 0.000 1.070 219 R CA -0.569 55.531 56.100 -0.001 0.000 0.909 219 R CB 1.640 31.729 30.300 -0.352 0.000 1.243 219 R HN 1.180 nan 8.270 nan 0.000 0.455 220 A N 2.184 125.046 122.820 0.069 0.000 2.591 220 A HA 0.116 4.435 4.320 -0.000 0.000 0.244 220 A C 1.133 178.809 177.584 0.154 0.000 1.031 220 A CA 1.689 53.774 52.037 0.080 0.000 0.767 220 A CB -0.511 18.504 19.000 0.024 0.000 0.942 220 A HN 1.521 nan 8.150 nan 0.000 0.514 221 T N -1.420 113.193 114.554 0.098 0.000 6.424 221 T HA -0.254 4.096 4.350 -0.000 0.000 0.279 221 T C 0.063 174.743 174.700 -0.032 0.000 2.176 221 T CA 1.597 63.702 62.100 0.009 0.000 3.628 221 T CB -2.747 66.072 68.868 -0.082 0.000 1.165 221 T HN 1.109 nan 8.240 nan 0.000 1.080 222 Y N 0.632 121.010 120.300 0.130 0.000 2.419 222 Y HA 0.686 5.235 4.550 -0.000 0.000 0.328 222 Y C 0.535 176.552 175.900 0.195 0.000 1.162 222 Y CA -1.510 56.723 58.100 0.221 0.000 1.174 222 Y CB 0.985 39.635 38.460 0.316 0.000 1.228 222 Y HN 0.288 nan 8.280 nan 0.000 0.473 223 L N 3.842 125.302 121.223 0.394 0.000 2.369 223 L HA 0.183 4.523 4.340 -0.000 0.000 0.279 223 L C -0.513 176.559 176.870 0.337 0.000 1.108 223 L CA -0.362 54.660 54.840 0.303 0.000 0.852 223 L CB -0.435 41.786 42.059 0.270 0.000 1.169 223 L HN 0.514 nan 8.230 nan 0.000 0.452 224 D N 4.551 125.078 120.400 0.212 0.000 2.571 224 D HA -0.014 4.626 4.640 -0.000 0.000 0.231 224 D C 0.123 176.485 176.300 0.104 0.000 1.133 224 D CA 0.709 54.781 54.000 0.120 0.000 0.862 224 D CB 0.372 41.212 40.800 0.067 0.000 1.179 224 D HN 0.442 nan 8.370 nan 0.000 0.474 225 R N 1.222 121.652 120.500 -0.117 0.000 2.562 225 R HA 0.558 4.897 4.340 -0.000 0.000 0.298 225 R C -1.508 174.652 176.300 -0.233 0.000 0.961 225 R CA -0.784 55.092 56.100 -0.372 0.000 0.881 225 R CB 1.213 30.963 30.300 -0.917 0.000 1.159 225 R HN 0.174 nan 8.270 nan 0.000 0.450 226 V N 6.295 126.109 119.914 -0.167 0.000 2.448 226 V HA 0.444 4.564 4.120 -0.000 0.000 0.295 226 V C -0.250 175.775 176.094 -0.114 0.000 1.025 226 V CA -0.654 61.580 62.300 -0.110 0.000 0.859 226 V CB 1.763 33.558 31.823 -0.047 0.000 0.988 226 V HN 0.671 nan 8.190 nan 0.000 0.431 227 I N 4.464 124.972 120.570 -0.104 0.000 2.382 227 I HA 0.682 4.852 4.170 -0.000 0.000 0.285 227 I C 0.502 176.601 176.117 -0.029 0.000 1.007 227 I CA -0.305 60.949 61.300 -0.077 0.000 1.142 227 I CB 1.570 39.516 38.000 -0.091 0.000 1.289 227 I HN 0.685 nan 8.210 nan 0.000 0.453 228 A N 4.806 127.617 122.820 -0.016 0.000 2.252 228 A HA 0.521 4.841 4.320 -0.000 0.000 0.305 228 A C 0.660 178.250 177.584 0.011 0.000 1.097 228 A CA -0.457 51.582 52.037 0.003 0.000 0.849 228 A CB 0.308 19.308 19.000 0.000 0.000 1.142 228 A HN 0.829 nan 8.150 nan 0.000 0.499 229 N N -1.360 117.349 118.700 0.015 0.000 2.740 229 N HA -0.129 4.611 4.740 -0.000 0.000 0.248 229 N C -0.558 174.965 175.510 0.023 0.000 1.062 229 N CA 0.961 54.017 53.050 0.009 0.000 0.704 229 N CB -1.554 36.933 38.487 0.001 0.000 0.968 229 N HN 0.429 nan 8.380 nan 0.000 0.547 230 V N 1.193 121.141 119.914 0.056 0.000 2.356 230 V HA 0.146 4.266 4.120 -0.000 0.000 0.258 230 V C 0.919 177.071 176.094 0.097 0.000 1.065 230 V CA -0.510 61.838 62.300 0.080 0.000 0.935 230 V CB 1.278 33.167 31.823 0.109 0.000 1.061 230 V HN 0.028 nan 8.190 nan 0.000 0.484 231 V N 6.327 126.268 119.914 0.045 0.000 2.488 231 V HA 0.205 4.324 4.120 -0.000 0.000 0.277 231 V C 0.226 176.343 176.094 0.038 0.000 1.046 231 V CA -0.180 62.130 62.300 0.017 0.000 0.986 231 V CB 1.537 33.353 31.823 -0.012 0.000 0.989 231 V HN 0.584 nan 8.190 nan 0.000 0.475 232 V N 5.093 125.044 119.914 0.062 0.000 2.304 232 V HA 0.295 4.415 4.120 -0.000 0.000 0.278 232 V C 0.871 176.951 176.094 -0.024 0.000 1.018 232 V CA 0.158 62.499 62.300 0.068 0.000 0.814 232 V CB 1.115 33.111 31.823 0.287 0.000 1.021 232 V HN 1.053 nan 8.190 nan 0.000 0.440 233 T N -0.081 114.377 114.554 -0.159 0.000 3.040 233 T HA 0.555 4.905 4.350 -0.000 0.000 0.266 233 T C 0.635 174.990 174.700 -0.575 0.000 1.005 233 T CA 0.424 62.396 62.100 -0.213 0.000 0.906 233 T CB 0.827 69.623 68.868 -0.120 0.000 1.082 233 T HN 0.904 nan 8.240 nan 0.000 0.531 234 G N 0.179 108.488 108.800 -0.818 0.000 2.554 234 G HA2 0.470 4.430 3.960 -0.000 0.000 0.306 234 G HA3 0.470 4.430 3.960 -0.000 0.000 0.306 234 G C -2.125 172.396 174.900 -0.633 0.000 1.320 234 G CA -0.901 43.509 45.100 -1.151 0.000 0.800 234 G HN 0.033 nan 8.290 nan 0.000 0.481 235 D N 0.991 121.246 120.400 -0.243 0.000 2.586 235 D HA 0.385 5.024 4.640 -0.000 0.000 0.234 235 D C 0.096 176.361 176.300 -0.058 0.000 1.132 235 D CA 1.103 55.090 54.000 -0.023 0.000 0.860 235 D CB 0.662 41.483 40.800 0.035 0.000 1.159 235 D HN 0.274 nan 8.370 nan 0.000 0.490 236 T N 1.279 115.818 114.554 -0.026 0.000 2.840 236 T HA 0.329 4.679 4.350 -0.000 0.000 0.287 236 T C -0.197 174.490 174.700 -0.021 0.000 0.991 236 T CA -0.712 61.374 62.100 -0.023 0.000 0.964 236 T CB 1.366 70.232 68.868 -0.002 0.000 0.954 236 T HN 0.142 nan 8.240 nan 0.000 0.438 237 S N 2.085 117.775 115.700 -0.017 0.000 2.429 237 S HA 0.357 4.827 4.470 -0.000 0.000 0.302 237 S C 1.306 175.907 174.600 0.001 0.000 1.115 237 S CA -0.795 57.392 58.200 -0.022 0.000 1.095 237 S CB 0.462 63.666 63.200 0.007 0.000 0.987 237 S HN 0.634 nan 8.310 nan 0.000 0.474 238 V N 2.639 122.557 119.914 0.007 0.000 3.608 238 V HA 0.405 4.525 4.120 -0.000 0.000 0.269 238 V C 0.366 176.492 176.094 0.053 0.000 1.245 238 V CA 0.599 62.927 62.300 0.045 0.000 1.138 238 V CB -1.242 30.637 31.823 0.092 0.000 0.841 238 V HN 0.873 nan 8.190 nan 0.000 0.451 239 S N -0.438 115.302 115.700 0.065 0.000 2.627 239 S HA 0.587 5.057 4.470 -0.000 0.000 0.268 239 S C -0.458 174.240 174.600 0.163 0.000 1.130 239 S CA -0.010 58.248 58.200 0.096 0.000 0.819 239 S CB 1.417 64.684 63.200 0.113 0.000 1.100 239 S HN 1.096 nan 8.310 nan 0.000 0.465 240 T N -1.472 113.161 114.554 0.132 0.000 2.930 240 T HA 0.672 5.022 4.350 -0.000 0.000 0.290 240 T C 1.289 175.921 174.700 -0.112 0.000 1.052 240 T CA -0.068 62.075 62.100 0.072 0.000 1.017 240 T CB 1.299 70.159 68.868 -0.013 0.000 1.137 240 T HN 1.395 nan 8.240 nan 0.000 0.511 241 S N 0.607 115.938 115.700 -0.614 0.000 2.419 241 S HA -0.160 4.310 4.470 -0.000 0.000 0.233 241 S C 1.667 176.091 174.600 -0.293 0.000 1.016 241 S CA 0.778 58.495 58.200 -0.806 0.000 0.974 241 S CB -0.632 61.881 63.200 -1.146 0.000 0.786 241 S HN 0.737 nan 8.310 nan 0.000 0.492 242 Q N 1.338 121.024 119.800 -0.191 0.000 2.269 242 Q HA 0.439 4.779 4.340 -0.000 0.000 0.201 242 Q C 0.911 176.884 176.000 -0.044 0.000 0.946 242 Q CA 1.096 56.842 55.803 -0.095 0.000 0.877 242 Q CB -0.020 28.673 28.738 -0.075 0.000 0.963 242 Q HN 0.682 nan 8.270 nan 0.000 0.472 243 A N 1.351 124.153 122.820 -0.030 0.000 3.258 243 A HA 0.383 4.703 4.320 -0.000 0.000 0.318 243 A C -2.564 175.038 177.584 0.030 0.000 0.990 243 A CA -1.291 50.751 52.037 0.008 0.000 0.885 243 A CB 0.205 19.212 19.000 0.011 0.000 1.090 243 A HN -0.017 nan 8.150 nan 0.000 0.479 244 P HA 0.285 nan 4.420 nan 0.000 0.274 244 P C -0.105 177.218 177.300 0.037 0.000 1.246 244 P CA -0.174 62.973 63.100 0.078 0.000 0.795 244 P CB 0.888 32.648 31.700 0.099 0.000 1.006 245 I N 1.652 122.228 120.570 0.009 0.000 2.517 245 I HA 0.032 4.202 4.170 -0.000 0.000 0.285 245 I C 1.111 177.143 176.117 -0.142 0.000 1.106 245 I CA 0.087 61.334 61.300 -0.089 0.000 1.402 245 I CB -0.037 37.877 38.000 -0.144 0.000 1.399 245 I HN 0.105 nan 8.210 nan 0.000 0.535 246 M N 7.272 126.813 119.600 -0.099 0.000 2.250 246 M HA 0.413 4.893 4.480 -0.000 0.000 0.344 246 M C -0.249 175.950 176.300 -0.167 0.000 1.150 246 M CA -0.049 55.246 55.300 -0.008 0.000 1.147 246 M CB 1.188 33.925 32.600 0.228 0.000 1.498 246 M HN 0.419 nan 8.290 nan 0.000 0.461 247 M N 1.949 121.547 119.600 -0.004 0.000 2.393 247 M HA 0.385 4.865 4.480 -0.000 0.000 0.299 247 M C -1.554 175.128 176.300 0.636 0.000 1.103 247 M CA -0.430 54.910 55.300 0.066 0.000 0.910 247 M CB 2.154 34.606 32.600 -0.245 0.000 1.659 247 M HN 0.549 nan 8.290 nan 0.000 0.445 248 W N 2.362 123.990 121.300 0.547 0.000 2.429 248 W HA 0.619 5.278 4.660 -0.000 0.000 0.314 248 W C -0.158 176.557 176.519 0.326 0.000 1.062 248 W CA -1.073 56.467 57.345 0.324 0.000 1.211 248 W CB 0.757 30.133 29.460 -0.141 0.000 1.305 248 W HN 0.332 nan 8.180 nan 0.000 0.476 249 V N 3.136 123.269 119.914 0.364 0.000 2.743 249 V HA 0.783 4.903 4.120 -0.000 0.000 0.301 249 V C 0.703 176.793 176.094 -0.007 0.000 1.057 249 V CA 0.779 62.948 62.300 -0.218 0.000 1.006 249 V CB 1.560 33.121 31.823 -0.436 0.000 1.024 249 V HN 0.903 nan 8.190 nan 0.000 0.473 250 G N 3.947 112.701 108.800 -0.076 0.000 2.425 250 G HA2 -0.149 3.810 3.960 -0.000 0.000 0.177 250 G HA3 -0.149 3.810 3.960 -0.000 0.000 0.177 250 G C 0.089 175.010 174.900 0.035 0.000 0.999 250 G CA 0.130 45.237 45.100 0.012 0.000 0.723 250 G HN 0.765 nan 8.290 nan 0.000 0.491 251 D N 1.134 121.561 120.400 0.046 0.000 2.608 251 D HA 0.462 5.101 4.640 -0.000 0.000 0.224 251 D C 1.703 178.023 176.300 0.033 0.000 1.123 251 D CA -0.250 53.781 54.000 0.052 0.000 1.030 251 D CB -0.435 40.418 40.800 0.089 0.000 1.093 251 D HN 0.392 nan 8.370 nan 0.000 0.497 252 I N 0.176 120.754 120.570 0.014 0.000 2.339 252 I HA -0.049 4.121 4.170 -0.000 0.000 0.245 252 I C 0.684 176.806 176.117 0.009 0.000 1.096 252 I CA 0.385 61.687 61.300 0.002 0.000 1.408 252 I CB 0.336 38.330 38.000 -0.009 0.000 1.092 252 I HN 0.018 nan 8.210 nan 0.000 0.423 253 V N 3.693 123.615 119.914 0.013 0.000 2.353 253 V HA 0.127 4.246 4.120 -0.000 0.000 0.264 253 V C 0.264 176.367 176.094 0.015 0.000 1.049 253 V CA -0.676 61.631 62.300 0.012 0.000 0.896 253 V CB 0.609 32.440 31.823 0.013 0.000 1.025 253 V HN 0.118 nan 8.190 nan 0.000 0.475 254 K N 4.833 125.243 120.400 0.017 0.000 2.237 254 K HA 0.121 4.441 4.320 -0.000 0.000 0.283 254 K C 0.155 176.766 176.600 0.018 0.000 1.080 254 K CA 0.156 56.456 56.287 0.023 0.000 0.965 254 K CB 0.301 32.814 32.500 0.023 0.000 1.098 254 K HN 0.886 nan 8.250 nan 0.000 0.434 255 D N 0.304 120.714 120.400 0.018 0.000 2.602 255 D HA 0.004 4.643 4.640 -0.000 0.000 0.265 255 D C -0.362 175.946 176.300 0.014 0.000 1.454 255 D CA -0.583 53.424 54.000 0.011 0.000 0.795 255 D CB -0.596 40.205 40.800 0.002 0.000 1.140 255 D HN 0.321 nan 8.370 nan 0.000 0.486 256 N N -0.204 118.513 118.700 0.028 0.000 2.716 256 N HA -0.216 4.524 4.740 -0.000 0.000 0.250 256 N C -1.166 174.358 175.510 0.023 0.000 1.033 256 N CA 1.292 54.365 53.050 0.039 0.000 0.727 256 N CB -0.845 37.667 38.487 0.042 0.000 0.950 256 N HN 0.339 nan 8.380 nan 0.000 0.541 257 S N -0.356 115.348 115.700 0.007 0.000 2.533 257 S HA 0.596 5.066 4.470 -0.000 0.000 0.271 257 S C -1.083 173.487 174.600 -0.049 0.000 1.143 257 S CA -0.849 57.334 58.200 -0.029 0.000 0.891 257 S CB 1.019 64.187 63.200 -0.053 0.000 1.105 257 S HN 0.229 nan 8.310 nan 0.000 0.468 258 I N 5.115 125.631 120.570 -0.092 0.000 2.291 258 I HA 0.369 4.539 4.170 -0.000 0.000 0.290 258 I C -0.013 175.852 176.117 -0.421 0.000 1.050 258 I CA -0.377 60.849 61.300 -0.124 0.000 1.245 258 I CB 0.319 38.307 38.000 -0.021 0.000 1.405 258 I HN 0.763 nan 8.210 nan 0.000 0.478 259 N N 5.223 123.745 118.700 -0.297 0.000 3.479 259 N HA 0.413 5.153 4.740 -0.000 0.000 0.336 259 N C 0.174 175.736 175.510 0.087 0.000 1.623 259 N CA -0.943 51.866 53.050 -0.402 0.000 0.759 259 N CB 0.795 39.153 38.487 -0.215 0.000 2.016 259 N HN 0.232 nan 8.380 nan 0.000 0.637 260 L N -0.191 121.154 121.223 0.203 0.000 2.217 260 L HA 0.128 4.467 4.340 -0.000 0.000 0.211 260 L C 1.772 178.728 176.870 0.143 0.000 1.107 260 L CA 0.734 55.736 54.840 0.269 0.000 0.783 260 L CB -0.540 41.641 42.059 0.204 0.000 0.919 260 L HN 0.461 nan 8.230 nan 0.000 0.442 261 L N -0.608 120.664 121.223 0.083 0.000 2.131 261 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 261 L C 2.136 179.040 176.870 0.057 0.000 1.092 261 L CA 0.940 55.812 54.840 0.053 0.000 0.759 261 L CB -0.605 41.471 42.059 0.029 0.000 0.903 261 L HN 0.314 nan 8.230 nan 0.000 0.435 262 D N -0.054 120.389 120.400 0.071 0.000 2.084 262 D HA -0.133 4.507 4.640 -0.000 0.000 0.196 262 D C 2.359 178.709 176.300 0.082 0.000 0.985 262 D CA 1.240 55.279 54.000 0.066 0.000 0.826 262 D CB -0.134 40.710 40.800 0.073 0.000 0.978 262 D HN 0.135 nan 8.370 nan 0.000 0.456 263 V N 1.989 121.990 119.914 0.144 0.000 2.332 263 V HA -0.249 3.871 4.120 -0.000 0.000 0.248 263 V C 2.652 178.788 176.094 0.070 0.000 1.055 263 V CA 1.789 64.164 62.300 0.125 0.000 1.038 263 V CB -0.875 31.073 31.823 0.208 0.000 0.651 263 V HN 0.166 nan 8.190 nan 0.000 0.450 264 A N -0.130 122.729 122.820 0.066 0.000 1.940 264 A HA -0.296 4.024 4.320 -0.000 0.000 0.219 264 A C 2.198 179.799 177.584 0.028 0.000 1.176 264 A CA 2.230 54.288 52.037 0.036 0.000 0.631 264 A CB -0.503 18.517 19.000 0.033 0.000 0.814 264 A HN 0.572 nan 8.150 nan 0.000 0.446 265 E N -0.255 119.962 120.200 0.029 0.000 2.106 265 E HA -0.095 4.255 4.350 -0.000 0.000 0.192 265 E C 1.839 178.448 176.600 0.016 0.000 0.984 265 E CA 1.353 57.763 56.400 0.017 0.000 0.806 265 E CB -0.279 29.425 29.700 0.008 0.000 0.750 265 E HN 0.293 nan 8.360 nan 0.000 0.458 266 V N 0.879 120.806 119.914 0.022 0.000 2.295 266 V HA -0.259 3.861 4.120 -0.000 0.000 0.246 266 V C 2.346 178.497 176.094 0.095 0.000 1.049 266 V CA 1.836 64.155 62.300 0.031 0.000 1.024 266 V CB -0.536 31.299 31.823 0.020 0.000 0.648 266 V HN 0.328 nan 8.190 nan 0.000 0.447 267 I N -0.210 120.414 120.570 0.091 0.000 2.315 267 I HA -0.304 3.865 4.170 -0.000 0.000 0.251 267 I C 2.689 178.867 176.117 0.101 0.000 1.125 267 I CA 1.623 62.977 61.300 0.089 0.000 1.392 267 I CB -0.503 37.476 38.000 -0.035 0.000 1.065 267 I HN 0.248 nan 8.210 nan 0.000 0.424 268 R N -0.387 120.150 120.500 0.061 0.000 2.241 268 R HA -0.088 4.251 4.340 -0.000 0.000 0.224 268 R C 1.452 177.790 176.300 0.064 0.000 1.101 268 R CA 0.937 57.066 56.100 0.049 0.000 0.995 268 R CB -0.212 30.103 30.300 0.026 0.000 0.870 268 R HN 0.394 nan 8.270 nan 0.000 0.463 269 C N -0.080 119.266 119.300 0.076 0.000 2.881 269 C HA 0.260 4.720 4.460 -0.000 0.000 0.290 269 C C 0.090 175.137 174.990 0.096 0.000 1.362 269 C CA -1.217 57.837 59.018 0.060 0.000 1.757 269 C CB -1.325 26.412 27.740 -0.007 0.000 2.265 269 C HN 0.252 nan 8.230 nan 0.000 0.600 270 F N 2.618 122.564 119.950 -0.007 0.000 2.608 270 F HA 0.098 4.625 4.527 -0.000 0.000 0.380 270 F C 1.132 176.938 175.800 0.010 0.000 1.083 270 F CA 1.272 59.269 58.000 -0.005 0.000 1.266 270 F CB -0.107 38.887 39.000 -0.009 0.000 1.076 270 F HN 0.510 nan 8.300 nan 0.000 0.574 271 N N 1.118 119.479 118.700 -0.565 0.000 2.778 271 N HA -0.258 4.481 4.740 -0.000 0.000 0.249 271 N C -0.360 175.088 175.510 -0.104 0.000 1.069 271 N CA 0.153 53.002 53.050 -0.335 0.000 0.831 271 N CB -0.899 37.481 38.487 -0.178 0.000 1.142 271 N HN 0.664 nan 8.380 nan 0.000 0.573 272 A N 0.705 123.508 122.820 -0.027 0.000 2.445 272 A HA 0.477 4.797 4.320 -0.000 0.000 0.242 272 A C 0.857 178.517 177.584 0.126 0.000 1.075 272 A CA 0.868 52.951 52.037 0.076 0.000 0.777 272 A CB 0.343 19.424 19.000 0.135 0.000 1.013 272 A HN 0.309 nan 8.150 nan 0.000 0.493 273 T N -0.253 114.337 114.554 0.059 0.000 2.907 273 T HA 0.549 4.899 4.350 -0.000 0.000 0.292 273 T C -0.332 174.100 174.700 -0.447 0.000 1.043 273 T CA -0.972 61.062 62.100 -0.110 0.000 1.003 273 T CB 1.153 69.954 68.868 -0.111 0.000 1.084 273 T HN 0.698 nan 8.240 nan 0.000 0.483 274 K N 0.405 120.256 120.400 -0.915 0.000 2.484 274 K HA 0.351 4.671 4.320 -0.000 0.000 0.280 274 K C 1.424 177.722 176.600 -0.504 0.000 1.013 274 K CA 1.526 57.047 56.287 -1.277 0.000 1.029 274 K CB -0.551 31.464 32.500 -0.807 0.000 0.902 274 K HN 1.124 nan 8.250 nan 0.000 0.481 275 G N 2.050 110.659 108.800 -0.317 0.000 2.213 275 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.236 275 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.236 275 G C -0.048 174.821 174.900 -0.053 0.000 0.991 275 G CA 0.256 45.282 45.100 -0.124 0.000 0.629 275 G HN 0.840 nan 8.290 nan 0.000 0.517 276 S N -0.013 115.667 115.700 -0.034 0.000 2.687 276 S HA 0.819 5.289 4.470 -0.000 0.000 0.283 276 S C 1.700 176.339 174.600 0.064 0.000 1.170 276 S CA 0.421 58.631 58.200 0.016 0.000 1.008 276 S CB 1.837 65.046 63.200 0.015 0.000 1.026 276 S HN 1.655 nan 8.310 nan 0.000 0.541 277 A N 1.658 124.507 122.820 0.048 0.000 1.917 277 A HA -0.129 4.191 4.320 -0.000 0.000 0.219 277 A C 1.783 179.406 177.584 0.064 0.000 1.182 277 A CA 1.901 53.967 52.037 0.049 0.000 0.633 277 A CB -1.103 17.917 19.000 0.033 0.000 0.819 277 A HN 0.797 nan 8.150 nan 0.000 0.448 278 N N -2.015 116.729 118.700 0.073 0.000 2.322 278 N HA 0.102 4.841 4.740 -0.000 0.000 0.194 278 N C -0.388 175.174 175.510 0.086 0.000 1.126 278 N CA -0.136 52.953 53.050 0.064 0.000 0.845 278 N CB -0.180 38.340 38.487 0.055 0.000 0.976 278 N HN 0.568 nan 8.380 nan 0.000 0.475 279 Y N 0.937 121.231 120.300 -0.010 0.000 2.402 279 Y HA 0.241 4.790 4.550 -0.000 0.000 0.333 279 Y C -0.327 175.566 175.900 -0.011 0.000 1.076 279 Y CA -0.171 57.920 58.100 -0.016 0.000 1.299 279 Y CB 0.564 39.013 38.460 -0.019 0.000 1.197 279 Y HN -0.285 nan 8.280 nan 0.000 0.517 280 V N 7.985 127.606 119.914 -0.487 0.000 2.376 280 V HA 0.091 4.211 4.120 -0.000 0.000 0.287 280 V C 0.891 176.603 176.094 -0.637 0.000 1.015 280 V CA -0.679 61.397 62.300 -0.373 0.000 0.834 280 V CB 1.323 33.026 31.823 -0.199 0.000 1.001 280 V HN 0.956 nan 8.190 nan 0.000 0.428 281 E N 3.184 123.091 120.200 -0.489 0.000 2.097 281 E HA -0.258 4.092 4.350 -0.000 0.000 0.196 281 E C 1.638 178.096 176.600 -0.237 0.000 1.000 281 E CA 2.062 58.241 56.400 -0.368 0.000 0.804 281 E CB 0.291 29.972 29.700 -0.032 0.000 0.740 281 E HN 0.849 nan 8.360 nan 0.000 0.454 282 E N -0.018 120.080 120.200 -0.169 0.000 2.160 282 E HA -0.176 4.174 4.350 -0.000 0.000 0.195 282 E C 2.100 178.617 176.600 -0.138 0.000 0.991 282 E CA 1.012 57.346 56.400 -0.110 0.000 0.810 282 E CB -0.007 29.647 29.700 -0.076 0.000 0.742 282 E HN 0.370 nan 8.360 nan 0.000 0.466 283 L N 0.579 121.689 121.223 -0.188 0.000 2.395 283 L HA -0.032 4.307 4.340 -0.000 0.000 0.218 283 L C 1.116 177.875 176.870 -0.186 0.000 1.130 283 L CA 0.130 54.866 54.840 -0.172 0.000 0.826 283 L CB -0.108 41.857 42.059 -0.157 0.000 0.941 283 L HN -0.006 nan 8.230 nan 0.000 0.451 284 D N 1.109 121.368 120.400 -0.234 0.000 2.551 284 D HA 0.029 4.668 4.640 -0.000 0.000 0.223 284 D C 1.410 177.645 176.300 -0.109 0.000 1.144 284 D CA -0.053 53.865 54.000 -0.137 0.000 1.025 284 D CB 0.358 41.125 40.800 -0.055 0.000 1.085 284 D HN -0.051 nan 8.370 nan 0.000 0.506 285 I N 2.499 122.966 120.570 -0.171 0.000 2.087 285 I HA -0.315 3.854 4.170 -0.000 0.000 0.240 285 I C 1.910 177.822 176.117 -0.340 0.000 1.054 285 I CA 1.235 62.360 61.300 -0.291 0.000 1.311 285 I CB -1.346 36.416 38.000 -0.396 0.000 1.024 285 I HN 0.459 nan 8.210 nan 0.000 0.402 286 N N 1.527 120.074 118.700 -0.255 0.000 2.449 286 N HA -0.149 4.591 4.740 -0.000 0.000 0.191 286 N C 0.463 176.048 175.510 0.126 0.000 1.161 286 N CA 0.072 53.107 53.050 -0.026 0.000 0.863 286 N CB -0.223 38.293 38.487 0.048 0.000 0.980 286 N HN 0.206 nan 8.380 nan 0.000 0.458 287 R N 0.134 120.682 120.500 0.079 0.000 3.722 287 R HA -0.182 4.158 4.340 -0.000 0.000 0.284 287 R C 0.019 176.390 176.300 0.119 0.000 1.165 287 R CA 1.043 57.213 56.100 0.116 0.000 0.779 287 R CB -2.964 27.406 30.300 0.117 0.000 1.179 287 R HN 0.733 nan 8.270 nan 0.000 0.491 288 N N -0.279 118.482 118.700 0.102 0.000 2.461 288 N HA 0.031 4.771 4.740 -0.000 0.000 0.188 288 N C 1.172 176.713 175.510 0.052 0.000 1.134 288 N CA 1.039 54.136 53.050 0.079 0.000 0.878 288 N CB 0.318 38.846 38.487 0.068 0.000 0.972 288 N HN 0.485 nan 8.380 nan 0.000 0.456 289 G N -1.920 106.927 108.800 0.079 0.000 2.176 289 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.232 289 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.232 289 G C -0.052 174.835 174.900 -0.020 0.000 0.986 289 G CA 0.064 45.153 45.100 -0.020 0.000 0.643 289 G HN 0.877 nan 8.290 nan 0.000 0.522 290 A N -0.347 122.525 122.820 0.087 0.000 2.449 290 A HA 0.826 5.146 4.320 -0.000 0.000 0.302 290 A C -0.538 177.079 177.584 0.055 0.000 1.048 290 A CA -0.615 51.457 52.037 0.058 0.000 0.708 290 A CB 1.255 20.236 19.000 -0.031 0.000 1.274 290 A HN 0.694 nan 8.150 nan 0.000 0.410 291 I N 3.391 123.968 120.570 0.011 0.000 2.312 291 I HA 0.365 4.535 4.170 -0.000 0.000 0.290 291 I C -0.145 175.795 176.117 -0.295 0.000 1.008 291 I CA -0.217 61.025 61.300 -0.096 0.000 1.226 291 I CB 0.937 38.889 38.000 -0.079 0.000 1.371 291 I HN 0.879 nan 8.210 nan 0.000 0.468 292 N N 4.794 123.319 118.700 -0.291 0.000 3.449 292 N HA 0.244 4.983 4.740 -0.000 0.000 0.312 292 N C 0.202 175.644 175.510 -0.112 0.000 1.582 292 N CA -0.904 51.845 53.050 -0.502 0.000 0.850 292 N CB 0.177 38.439 38.487 -0.374 0.000 1.822 292 N HN 0.311 nan 8.380 nan 0.000 0.577 293 M N -0.076 119.560 119.600 0.060 0.000 2.279 293 M HA -0.000 4.480 4.480 -0.000 0.000 0.264 293 M C 1.832 178.134 176.300 0.003 0.000 1.062 293 M CA 1.694 57.086 55.300 0.153 0.000 1.099 293 M CB -0.740 31.965 32.600 0.176 0.000 1.394 293 M HN 0.726 nan 8.290 nan 0.000 0.426 294 Q N -0.198 119.588 119.800 -0.023 0.000 2.096 294 Q HA -0.225 4.115 4.340 -0.000 0.000 0.204 294 Q C 1.310 177.263 176.000 -0.079 0.000 0.982 294 Q CA 2.100 57.879 55.803 -0.040 0.000 0.850 294 Q CB -0.206 28.516 28.738 -0.027 0.000 0.901 294 Q HN 0.561 nan 8.270 nan 0.000 0.422 295 D N 0.366 120.709 120.400 -0.095 0.000 2.117 295 D HA -0.140 4.500 4.640 -0.000 0.000 0.197 295 D C 1.990 178.192 176.300 -0.162 0.000 0.987 295 D CA 1.134 55.050 54.000 -0.140 0.000 0.829 295 D CB -0.126 40.597 40.800 -0.127 0.000 0.961 295 D HN 0.398 nan 8.370 nan 0.000 0.460 296 I N 0.803 121.281 120.570 -0.154 0.000 2.226 296 I HA -0.232 3.938 4.170 -0.000 0.000 0.245 296 I C 2.415 178.221 176.117 -0.519 0.000 1.100 296 I CA 0.690 61.812 61.300 -0.296 0.000 1.374 296 I CB -0.128 37.732 38.000 -0.233 0.000 1.057 296 I HN -0.044 nan 8.210 nan 0.000 0.413 297 M N 0.053 119.458 119.600 -0.326 0.000 2.213 297 M HA -0.148 4.331 4.480 -0.000 0.000 0.263 297 M C 2.378 178.611 176.300 -0.113 0.000 1.062 297 M CA 1.749 56.920 55.300 -0.215 0.000 1.105 297 M CB -0.846 31.708 32.600 -0.076 0.000 1.385 297 M HN 0.227 nan 8.290 nan 0.000 0.417 298 I N -0.594 119.908 120.570 -0.114 0.000 2.179 298 I HA -0.259 3.911 4.170 -0.000 0.000 0.242 298 I C 2.326 178.432 176.117 -0.019 0.000 1.088 298 I CA 0.872 62.136 61.300 -0.060 0.000 1.357 298 I CB -0.443 37.462 38.000 -0.158 0.000 1.051 298 I HN -0.004 nan 8.210 nan 0.000 0.409 299 V N 0.476 120.355 119.914 -0.058 0.000 2.324 299 V HA -0.371 3.749 4.120 -0.000 0.000 0.250 299 V C 2.267 178.482 176.094 0.202 0.000 1.060 299 V CA 2.240 64.573 62.300 0.055 0.000 1.042 299 V CB -1.183 30.663 31.823 0.039 0.000 0.650 299 V HN 0.503 nan 8.190 nan 0.000 0.450 300 H N -0.222 118.869 119.070 0.034 0.000 2.456 300 H HA -0.135 4.421 4.556 -0.000 0.000 0.296 300 H C 2.354 177.654 175.328 -0.046 0.000 1.079 300 H CA 0.981 57.038 56.048 0.015 0.000 1.322 300 H CB 0.002 29.707 29.762 -0.094 0.000 1.388 300 H HN 0.439 nan 8.280 nan 0.000 0.538 301 K N 0.200 120.589 120.400 -0.018 0.000 2.144 301 K HA -0.174 4.146 4.320 -0.000 0.000 0.209 301 K C 0.597 176.786 176.600 -0.685 0.000 1.047 301 K CA 1.277 57.369 56.287 -0.324 0.000 0.927 301 K CB 0.029 32.309 32.500 -0.367 0.000 0.716 301 K HN 0.525 nan 8.250 nan 0.000 0.454 302 H N -1.464 117.541 119.070 -0.109 0.000 2.492 302 H HA 0.100 4.656 4.556 -0.000 0.000 0.264 302 H C -0.721 174.580 175.328 -0.046 0.000 1.150 302 H CA -0.705 55.204 56.048 -0.232 0.000 0.962 302 H CB -0.380 29.112 29.762 -0.449 0.000 1.766 302 H HN 0.014 nan 8.280 nan 0.000 0.589 303 F N 1.784 121.707 119.950 -0.046 0.000 2.608 303 F HA 0.252 4.779 4.527 -0.000 0.000 0.380 303 F C 1.579 177.368 175.800 -0.018 0.000 1.083 303 F CA 1.844 59.834 58.000 -0.017 0.000 1.266 303 F CB 0.585 39.537 39.000 -0.080 0.000 1.076 303 F HN 0.515 nan 8.300 nan 0.000 0.574 304 G N 3.312 111.745 108.800 -0.613 0.000 2.179 304 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.260 304 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.260 304 G C 0.105 174.916 174.900 -0.149 0.000 0.977 304 G CA -0.006 44.875 45.100 -0.366 0.000 0.641 304 G HN 1.240 nan 8.290 nan 0.000 0.533 305 A N 0.033 122.803 122.820 -0.082 0.000 2.322 305 A HA 0.861 5.181 4.320 -0.000 0.000 0.269 305 A C 0.730 178.322 177.584 0.014 0.000 1.094 305 A CA 1.073 53.126 52.037 0.027 0.000 0.807 305 A CB 0.666 19.750 19.000 0.139 0.000 1.047 305 A HN 1.788 nan 8.150 nan 0.000 0.487 306 T N -1.768 112.802 114.554 0.027 0.000 2.916 306 T HA 0.470 4.820 4.350 -0.000 0.000 0.292 306 T C 1.030 175.731 174.700 0.002 0.000 1.064 306 T CA 0.077 62.186 62.100 0.015 0.000 1.011 306 T CB 1.134 70.009 68.868 0.012 0.000 1.152 306 T HN 0.465 nan 8.240 nan 0.000 0.510 307 S N 1.041 116.762 115.700 0.036 0.000 2.400 307 S HA -0.170 4.300 4.470 -0.000 0.000 0.234 307 S C 2.183 176.842 174.600 0.098 0.000 1.049 307 S CA 1.893 60.153 58.200 0.100 0.000 1.039 307 S CB -0.816 62.456 63.200 0.119 0.000 0.856 307 S HN 0.794 nan 8.310 nan 0.000 0.465 308 S N 1.579 117.312 115.700 0.055 0.000 2.419 308 S HA -0.102 4.368 4.470 -0.000 0.000 0.233 308 S C 1.321 175.957 174.600 0.060 0.000 1.016 308 S CA 0.956 59.189 58.200 0.055 0.000 0.974 308 S CB -0.337 62.888 63.200 0.042 0.000 0.786 308 S HN 0.494 nan 8.310 nan 0.000 0.492 309 D N 0.118 120.545 120.400 0.045 0.000 2.269 309 D HA 0.025 4.665 4.640 -0.000 0.000 0.208 309 D C 0.405 176.766 176.300 0.102 0.000 0.963 309 D CA 0.496 54.561 54.000 0.108 0.000 0.864 309 D CB -0.104 40.817 40.800 0.202 0.000 0.936 309 D HN 0.345 nan 8.370 nan 0.000 0.505 310 Y N 0.000 120.206 120.300 -0.156 0.000 2.660 310 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 310 Y CA 0.000 57.872 58.100 -0.380 0.000 1.940 310 Y CB 0.000 38.154 38.460 -0.510 0.000 1.050 310 Y HN 0.000 nan 8.280 nan 0.000 0.758