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 2ddr_1_D DATA FIRST_RESID 8 DATA SEQUENCE DTLKVMTHNV YMLSTNLYPN WGQTERADLI GAADYIKNQD VVILNEVFDN DATA SEQUENCE SASDRLLGNL KKEYPNQTAV LGRSSGSEWD KTLGNYSSST PEDGGVAIVS DATA SEQUENCE KWPIAEKIQY VFAKGcGPDN LSNKGFVYTK IKKNDRFVHV IGTHLQAEDS DATA SEQUENCE McGKTSPASV RTNQLKEIQD FIKNKNIPNN EYVLIGGDMN VNKINAENNN DATA SEQUENCE DSEYASMFKT LNASVPSYTG HTATWDATTN SIAKYNFPDS PAEYLDYIIA DATA SEQUENCE SKDHANPSYI ENKVLQPKSP QWTVTSWFQK YTYNDYSDHY PVEATISM 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 D HA 0.000 nan 4.640 nan 0.000 0.175 8 D C 0.000 176.273 176.300 -0.044 0.000 2.045 8 D CA 0.000 53.981 54.000 -0.032 0.000 0.868 8 D CB 0.000 40.768 40.800 -0.054 0.000 0.688 9 T N 1.004 115.535 114.554 -0.037 0.000 2.861 9 T HA 0.565 4.915 4.350 0.000 0.000 0.287 9 T C -0.762 173.914 174.700 -0.040 0.000 1.003 9 T CA -0.479 61.602 62.100 -0.032 0.000 0.977 9 T CB 1.409 70.282 68.868 0.007 0.000 0.996 9 T HN 0.278 nan 8.240 nan 0.000 0.448 10 L N 3.238 124.424 121.223 -0.062 0.000 2.313 10 L HA 0.588 4.928 4.340 0.000 0.000 0.283 10 L C -0.791 176.082 176.870 0.005 0.000 1.013 10 L CA -0.339 54.471 54.840 -0.049 0.000 0.816 10 L CB 0.879 42.867 42.059 -0.118 0.000 1.236 10 L HN 0.480 nan 8.230 nan 0.000 0.419 11 K N 4.936 125.368 120.400 0.054 0.000 2.339 11 K HA 0.659 4.979 4.320 0.000 0.000 0.264 11 K C -1.416 175.227 176.600 0.071 0.000 0.986 11 K CA -0.651 55.678 56.287 0.069 0.000 0.866 11 K CB 1.998 34.554 32.500 0.093 0.000 1.103 11 K HN 0.403 nan 8.250 nan 0.000 0.441 12 V N 4.256 124.201 119.914 0.050 0.000 2.604 12 V HA 0.482 4.602 4.120 0.000 0.000 0.305 12 V C -0.498 175.619 176.094 0.038 0.000 1.043 12 V CA -0.911 61.413 62.300 0.040 0.000 0.888 12 V CB 1.819 33.666 31.823 0.039 0.000 0.995 12 V HN 0.804 nan 8.190 nan 0.000 0.429 13 M N 3.315 122.926 119.600 0.018 0.000 2.530 13 M HA 0.715 5.195 4.480 0.000 0.000 0.307 13 M C -0.872 175.444 176.300 0.026 0.000 1.161 13 M CA -0.073 55.243 55.300 0.027 0.000 0.903 13 M CB 2.400 35.015 32.600 0.024 0.000 1.711 13 M HN 0.722 nan 8.290 nan 0.000 0.451 14 T N 2.386 116.969 114.554 0.049 0.000 2.876 14 T HA 0.478 4.828 4.350 0.000 0.000 0.289 14 T C -2.042 172.726 174.700 0.112 0.000 1.014 14 T CA -0.311 61.825 62.100 0.059 0.000 0.986 14 T CB 0.846 69.748 68.868 0.057 0.000 1.021 14 T HN 0.866 nan 8.240 nan 0.000 0.458 15 H N 3.571 122.627 119.070 -0.024 0.000 3.083 15 H HA 0.320 4.876 4.556 -0.000 0.000 0.339 15 H C -0.752 174.515 175.328 -0.101 0.000 1.020 15 H CA -0.678 55.358 56.048 -0.021 0.000 1.360 15 H CB 1.063 30.861 29.762 0.060 0.000 1.811 15 H HN 0.697 nan 8.280 nan 0.000 0.493 16 N N 4.312 122.976 118.700 -0.060 0.000 2.415 16 N HA 0.073 4.813 4.740 0.000 0.000 0.246 16 N C 1.059 176.336 175.510 -0.389 0.000 1.078 16 N CA -0.354 52.485 53.050 -0.352 0.000 0.942 16 N CB 0.933 39.005 38.487 -0.691 0.000 1.140 16 N HN 0.373 nan 8.380 nan 0.000 0.501 17 V N 2.339 122.015 119.914 -0.398 0.000 3.633 17 V HA 0.132 4.252 4.120 0.000 0.000 0.283 17 V C 0.320 176.338 176.094 -0.126 0.000 1.305 17 V CA -0.298 61.778 62.300 -0.373 0.000 1.153 17 V CB -1.786 29.849 31.823 -0.313 0.000 0.950 17 V HN 0.845 nan 8.190 nan 0.000 0.432 18 Y N 1.068 121.210 120.300 -0.264 0.000 2.988 18 Y HA -0.274 4.276 4.550 0.000 0.000 0.193 18 Y C 0.275 176.057 175.900 -0.197 0.000 1.388 18 Y CA 0.439 58.412 58.100 -0.211 0.000 0.904 18 Y CB -1.352 36.969 38.460 -0.233 0.000 1.297 18 Y HN 0.534 nan 8.280 nan 0.000 0.432 19 M N 4.474 123.954 119.600 -0.200 0.000 2.986 19 M HA 0.283 4.763 4.480 0.000 0.000 0.241 19 M C -0.200 176.075 176.300 -0.042 0.000 1.191 19 M CA -0.287 54.907 55.300 -0.177 0.000 1.143 19 M CB 0.185 32.713 32.600 -0.120 0.000 1.242 19 M HN 0.199 nan 8.290 nan 0.000 0.543 20 L N 0.300 121.420 121.223 -0.172 0.000 2.473 20 L HA 0.141 4.481 4.340 0.000 0.000 0.268 20 L C 1.147 178.097 176.870 0.134 0.000 1.215 20 L CA -0.023 54.825 54.840 0.013 0.000 0.823 20 L CB 0.579 42.466 42.059 -0.288 0.000 1.099 20 L HN 0.470 nan 8.230 nan 0.000 0.483 21 S N -0.165 115.654 115.700 0.198 0.000 2.537 21 S HA -0.009 4.461 4.470 0.000 0.000 0.286 21 S C 1.274 175.982 174.600 0.179 0.000 1.299 21 S CA -0.188 58.109 58.200 0.162 0.000 1.067 21 S CB 0.672 63.940 63.200 0.113 0.000 0.864 21 S HN 0.762 nan 8.310 nan 0.000 0.494 22 T N 2.307 116.931 114.554 0.117 0.000 3.072 22 T HA -0.016 4.334 4.350 0.000 0.000 0.266 22 T C 1.198 175.931 174.700 0.056 0.000 1.127 22 T CA 1.133 63.293 62.100 0.100 0.000 1.107 22 T CB -0.626 68.279 68.868 0.062 0.000 0.910 22 T HN 0.747 nan 8.240 nan 0.000 0.513 23 N N 0.566 119.290 118.700 0.040 0.000 2.409 23 N HA 0.195 4.935 4.740 0.000 0.000 0.179 23 N C 1.455 176.940 175.510 -0.042 0.000 1.032 23 N CA 0.610 53.660 53.050 0.000 0.000 0.898 23 N CB -0.071 38.417 38.487 0.001 0.000 0.971 23 N HN 0.376 nan 8.380 nan 0.000 0.441 24 L N -1.423 119.765 121.223 -0.059 0.000 2.500 24 L HA 0.169 4.510 4.340 0.000 0.000 0.219 24 L C -0.377 176.197 176.870 -0.494 0.000 1.057 24 L CA 0.276 54.952 54.840 -0.274 0.000 0.854 24 L CB 0.378 42.245 42.059 -0.319 0.000 1.078 24 L HN 0.106 nan 8.230 nan 0.000 0.480 25 Y N -0.342 120.004 120.300 0.076 0.000 2.748 25 Y HA 0.310 4.860 4.550 0.000 0.000 0.359 25 Y C -1.891 174.051 175.900 0.070 0.000 1.030 25 Y CA -1.963 56.205 58.100 0.114 0.000 1.169 25 Y CB 0.403 39.020 38.460 0.260 0.000 1.127 25 Y HN -0.099 nan 8.280 nan 0.000 0.644 26 P HA -0.124 nan 4.420 nan 0.000 0.218 26 P C -0.244 177.076 177.300 0.033 0.000 1.148 26 P CA 1.523 64.642 63.100 0.032 0.000 0.822 26 P CB 0.265 31.938 31.700 -0.044 0.000 0.784 27 N N -2.037 116.665 118.700 0.004 0.000 2.761 27 N HA 0.168 4.908 4.740 0.000 0.000 0.317 27 N C -0.405 175.084 175.510 -0.035 0.000 1.546 27 N CA -0.259 52.775 53.050 -0.027 0.000 1.015 27 N CB -0.353 38.069 38.487 -0.108 0.000 1.343 27 N HN 0.164 nan 8.380 nan 0.000 0.504 28 W N 0.002 121.345 121.300 0.072 0.000 3.102 28 W HA 0.268 4.928 4.660 0.000 0.000 0.401 28 W C 1.101 177.625 176.519 0.009 0.000 1.070 28 W CA -0.630 56.749 57.345 0.057 0.000 1.921 28 W CB 0.768 30.190 29.460 -0.064 0.000 1.118 28 W HN 0.327 nan 8.180 nan 0.000 0.647 29 G N 1.437 110.383 108.800 0.244 0.000 2.258 29 G HA2 -0.436 3.524 3.960 0.000 0.000 0.274 29 G HA3 -0.436 3.524 3.960 0.000 0.000 0.274 29 G C 0.795 175.578 174.900 -0.195 0.000 1.021 29 G CA 0.835 45.921 45.100 -0.022 0.000 0.798 29 G HN 0.349 nan 8.290 nan 0.000 0.507 30 Q N -0.532 119.232 119.800 -0.061 0.000 2.061 30 Q HA -0.058 4.282 4.340 0.000 0.000 0.204 30 Q C 2.858 178.800 176.000 -0.097 0.000 0.984 30 Q CA 2.523 58.271 55.803 -0.091 0.000 0.846 30 Q CB -0.502 28.218 28.738 -0.029 0.000 0.902 30 Q HN 0.556 nan 8.270 nan 0.000 0.421 31 T N 0.393 114.911 114.554 -0.060 0.000 2.708 31 T HA -0.200 4.151 4.350 0.000 0.000 0.266 31 T C 1.667 176.326 174.700 -0.069 0.000 1.037 31 T CA 1.494 63.565 62.100 -0.048 0.000 1.146 31 T CB -0.253 68.602 68.868 -0.021 0.000 0.865 31 T HN 0.409 nan 8.240 nan 0.000 0.435 32 E N 0.833 120.977 120.200 -0.095 0.000 2.077 32 E HA -0.137 4.213 4.350 0.000 0.000 0.193 32 E C 2.389 178.885 176.600 -0.172 0.000 0.989 32 E CA 0.889 57.225 56.400 -0.107 0.000 0.800 32 E CB 0.026 29.671 29.700 -0.092 0.000 0.746 32 E HN 0.349 nan 8.360 nan 0.000 0.452 33 R N -0.196 120.125 120.500 -0.298 0.000 2.148 33 R HA -0.047 4.293 4.340 0.000 0.000 0.227 33 R C 2.309 178.563 176.300 -0.076 0.000 1.103 33 R CA 0.754 56.698 56.100 -0.259 0.000 0.983 33 R CB -0.152 29.922 30.300 -0.376 0.000 0.874 33 R HN 0.167 nan 8.270 nan 0.000 0.451 34 A N 1.408 124.181 122.820 -0.077 0.000 1.933 34 A HA -0.188 4.132 4.320 0.000 0.000 0.218 34 A C 1.444 179.021 177.584 -0.013 0.000 1.175 34 A CA 1.704 53.717 52.037 -0.040 0.000 0.628 34 A CB -0.234 18.741 19.000 -0.042 0.000 0.814 34 A HN 0.133 nan 8.150 nan 0.000 0.444 35 D N -0.075 120.318 120.400 -0.012 0.000 2.123 35 D HA -0.047 4.593 4.640 0.000 0.000 0.200 35 D C 2.004 178.333 176.300 0.049 0.000 0.976 35 D CA 0.836 54.842 54.000 0.010 0.000 0.831 35 D CB -0.280 40.524 40.800 0.007 0.000 0.974 35 D HN 0.438 nan 8.370 nan 0.000 0.469 36 L N 0.349 121.618 121.223 0.077 0.000 2.027 36 L HA -0.099 4.241 4.340 0.000 0.000 0.206 36 L C 2.496 179.543 176.870 0.295 0.000 1.074 36 L CA 0.784 55.746 54.840 0.204 0.000 0.745 36 L CB -0.333 41.846 42.059 0.199 0.000 0.898 36 L HN 0.012 nan 8.230 nan 0.000 0.433 37 I N -0.010 120.695 120.570 0.226 0.000 2.226 37 I HA -0.201 3.969 4.170 0.000 0.000 0.245 37 I C 2.635 178.712 176.117 -0.066 0.000 1.100 37 I CA 1.401 62.728 61.300 0.044 0.000 1.374 37 I CB -0.846 37.187 38.000 0.054 0.000 1.057 37 I HN 0.280 nan 8.210 nan 0.000 0.413 38 G N 0.417 109.208 108.800 -0.015 0.000 2.450 38 G HA2 -0.215 3.745 3.960 0.000 0.000 0.220 38 G HA3 -0.215 3.745 3.960 0.000 0.000 0.220 38 G C 1.591 176.470 174.900 -0.035 0.000 1.130 38 G CA 0.869 45.951 45.100 -0.029 0.000 0.760 38 G HN 0.518 nan 8.290 nan 0.000 0.557 39 A N -0.287 122.531 122.820 -0.003 0.000 2.348 39 A HA 0.760 5.080 4.320 0.000 0.000 0.224 39 A C 1.429 179.015 177.584 0.002 0.000 1.227 39 A CA 0.809 52.849 52.037 0.005 0.000 0.885 39 A CB -0.054 18.969 19.000 0.039 0.000 0.933 39 A HN 0.719 nan 8.150 nan 0.000 0.506 40 A N 0.303 123.100 122.820 -0.039 0.000 2.483 40 A HA 0.318 4.638 4.320 0.000 0.000 0.238 40 A C 0.609 178.109 177.584 -0.139 0.000 1.070 40 A CA 0.173 52.173 52.037 -0.060 0.000 0.770 40 A CB 0.180 18.998 19.000 -0.304 0.000 1.008 40 A HN 0.282 nan 8.150 nan 0.000 0.497 41 D N 0.276 120.672 120.400 -0.007 0.000 2.149 41 D HA -0.127 4.513 4.640 0.000 0.000 0.201 41 D C 1.619 177.898 176.300 -0.035 0.000 0.972 41 D CA 2.127 56.123 54.000 -0.007 0.000 0.835 41 D CB -0.320 40.517 40.800 0.063 0.000 0.966 41 D HN 0.849 nan 8.370 nan 0.000 0.476 42 Y N 0.386 120.669 120.300 -0.029 0.000 2.256 42 Y HA -0.051 4.499 4.550 0.000 0.000 0.288 42 Y C 1.894 177.769 175.900 -0.042 0.000 1.155 42 Y CA 0.743 58.816 58.100 -0.046 0.000 1.203 42 Y CB -0.666 37.743 38.460 -0.085 0.000 0.980 42 Y HN -0.038 nan 8.280 nan 0.000 0.530 43 I N 0.387 120.451 120.570 -0.843 0.000 3.684 43 I HA 0.038 4.209 4.170 0.000 0.000 0.304 43 I C 0.400 176.455 176.117 -0.103 0.000 1.278 43 I CA 0.065 61.040 61.300 -0.541 0.000 1.272 43 I CB -0.187 37.351 38.000 -0.770 0.000 1.029 43 I HN 0.127 nan 8.210 nan 0.000 0.458 44 K N 1.119 121.475 120.400 -0.072 0.000 2.098 44 K HA 0.223 4.543 4.320 0.000 0.000 0.244 44 K C 0.351 176.990 176.600 0.065 0.000 1.014 44 K CA -0.551 55.746 56.287 0.016 0.000 0.917 44 K CB 0.357 32.829 32.500 -0.047 0.000 1.072 44 K HN 0.062 nan 8.250 nan 0.000 0.477 45 N N 0.907 119.632 118.700 0.042 0.000 2.741 45 N HA -0.163 4.577 4.740 0.000 0.000 0.250 45 N C -0.838 174.747 175.510 0.126 0.000 1.115 45 N CA 1.009 54.090 53.050 0.052 0.000 0.724 45 N CB -0.792 37.714 38.487 0.032 0.000 1.090 45 N HN 0.525 nan 8.380 nan 0.000 0.558 46 Q N -0.028 119.918 119.800 0.243 0.000 2.195 46 Q HA 0.347 4.687 4.340 0.000 0.000 0.250 46 Q C 1.012 177.203 176.000 0.319 0.000 0.988 46 Q CA -0.440 55.499 55.803 0.226 0.000 0.911 46 Q CB 1.042 29.860 28.738 0.135 0.000 1.258 46 Q HN 0.003 nan 8.270 nan 0.000 0.475 47 D N -0.569 119.990 120.400 0.266 0.000 2.262 47 D HA 0.107 4.747 4.640 0.000 0.000 0.212 47 D C 0.027 176.515 176.300 0.312 0.000 0.964 47 D CA 0.830 55.064 54.000 0.389 0.000 0.875 47 D CB 0.989 42.011 40.800 0.371 0.000 0.996 47 D HN 0.122 nan 8.370 nan 0.000 0.497 48 V N 0.979 120.973 119.914 0.133 0.000 2.888 48 V HA 0.382 4.502 4.120 0.000 0.000 0.309 48 V C -0.531 175.497 176.094 -0.110 0.000 1.114 48 V CA -0.842 61.468 62.300 0.016 0.000 0.940 48 V CB 3.039 34.892 31.823 0.050 0.000 1.021 48 V HN -0.265 nan 8.190 nan 0.000 0.426 49 V N 5.038 124.818 119.914 -0.223 0.000 2.531 49 V HA 0.545 4.665 4.120 0.000 0.000 0.301 49 V C -0.474 175.544 176.094 -0.126 0.000 1.034 49 V CA -0.396 61.769 62.300 -0.225 0.000 0.865 49 V CB 1.911 33.472 31.823 -0.436 0.000 0.995 49 V HN 0.707 nan 8.190 nan 0.000 0.424 50 I N 5.695 126.232 120.570 -0.055 0.000 2.336 50 I HA 0.466 4.636 4.170 0.000 0.000 0.292 50 I C -0.561 175.540 176.117 -0.028 0.000 0.991 50 I CA -0.318 60.968 61.300 -0.023 0.000 1.227 50 I CB 1.382 39.390 38.000 0.014 0.000 1.366 50 I HN 0.346 nan 8.210 nan 0.000 0.466 51 L N 6.707 127.901 121.223 -0.049 0.000 2.329 51 L HA 0.521 4.861 4.340 0.000 0.000 0.279 51 L C -0.483 176.309 176.870 -0.131 0.000 1.014 51 L CA -0.486 54.304 54.840 -0.084 0.000 0.814 51 L CB 1.640 43.641 42.059 -0.096 0.000 1.257 51 L HN 0.624 nan 8.230 nan 0.000 0.424 52 N N 1.210 119.781 118.700 -0.214 0.000 2.292 52 N HA 0.303 5.043 4.740 0.000 0.000 0.303 52 N C -0.862 174.380 175.510 -0.448 0.000 1.140 52 N CA -0.817 52.030 53.050 -0.339 0.000 0.788 52 N CB 1.681 39.880 38.487 -0.480 0.000 1.361 52 N HN 0.584 nan 8.380 nan 0.000 0.489 53 E N -0.557 119.259 120.200 -0.640 0.000 2.476 53 E HA -0.162 4.188 4.350 0.000 0.000 0.251 53 E C -0.303 175.855 176.600 -0.737 0.000 1.130 53 E CA 0.170 56.002 56.400 -0.947 0.000 0.736 53 E CB -1.369 28.102 29.700 -0.382 0.000 1.298 53 E HN 0.405 nan 8.360 nan 0.000 0.400 54 V N -2.161 117.396 119.914 -0.594 0.000 2.135 54 V HA 0.213 4.333 4.120 0.000 0.000 0.287 54 V C 1.192 177.155 176.094 -0.218 0.000 1.607 54 V CA -0.077 62.044 62.300 -0.298 0.000 1.585 54 V CB -1.120 30.595 31.823 -0.180 0.000 1.470 54 V HN 0.196 nan 8.190 nan 0.000 0.513 55 F N 0.333 120.275 119.950 -0.014 0.000 2.128 55 F HA 0.084 4.611 4.527 -0.000 0.000 0.295 55 F C 1.651 177.456 175.800 0.009 0.000 1.100 55 F CA 0.630 58.635 58.000 0.008 0.000 1.260 55 F CB 0.028 39.036 39.000 0.014 0.000 1.009 55 F HN 0.443 nan 8.300 nan 0.000 0.476 56 D N 0.688 121.199 120.400 0.185 0.000 2.434 56 D HA -0.042 4.598 4.640 0.000 0.000 0.252 56 D C 0.842 177.184 176.300 0.071 0.000 1.185 56 D CA 0.197 54.262 54.000 0.108 0.000 0.886 56 D CB 0.416 41.256 40.800 0.066 0.000 1.148 56 D HN -0.046 nan 8.370 nan 0.000 0.483 57 N N 1.614 120.356 118.700 0.069 0.000 2.069 57 N HA -0.182 4.558 4.740 0.000 0.000 0.191 57 N C 1.608 177.136 175.510 0.029 0.000 1.031 57 N CA 1.000 54.080 53.050 0.050 0.000 0.852 57 N CB -0.365 38.152 38.487 0.049 0.000 1.018 57 N HN 0.377 nan 8.380 nan 0.000 0.423 58 S N -0.085 115.630 115.700 0.024 0.000 2.355 58 S HA 0.013 4.484 4.470 0.000 0.000 0.222 58 S C 1.925 176.527 174.600 0.003 0.000 1.031 58 S CA 1.267 59.475 58.200 0.012 0.000 0.993 58 S CB -0.380 62.826 63.200 0.011 0.000 0.859 58 S HN 0.391 nan 8.310 nan 0.000 0.453 59 A N 1.161 123.982 122.820 0.002 0.000 1.930 59 A HA -0.021 4.300 4.320 0.000 0.000 0.217 59 A C 2.413 179.984 177.584 -0.022 0.000 1.175 59 A CA 2.033 54.062 52.037 -0.014 0.000 0.627 59 A CB -1.077 17.910 19.000 -0.022 0.000 0.815 59 A HN 0.779 nan 8.150 nan 0.000 0.443 60 S N 0.355 116.045 115.700 -0.016 0.000 2.368 60 S HA -0.177 4.293 4.470 0.000 0.000 0.224 60 S C 1.392 175.980 174.600 -0.021 0.000 1.029 60 S CA 1.433 59.617 58.200 -0.027 0.000 0.988 60 S CB -0.538 62.650 63.200 -0.020 0.000 0.838 60 S HN 0.476 nan 8.310 nan 0.000 0.462 61 D N 1.448 121.842 120.400 -0.009 0.000 2.178 61 D HA -0.032 4.608 4.640 0.000 0.000 0.202 61 D C 2.078 178.369 176.300 -0.014 0.000 0.974 61 D CA 0.862 54.855 54.000 -0.010 0.000 0.841 61 D CB -0.366 40.432 40.800 -0.004 0.000 0.953 61 D HN 0.477 nan 8.370 nan 0.000 0.478 62 R N 0.142 120.634 120.500 -0.014 0.000 2.075 62 R HA -0.108 4.232 4.340 0.000 0.000 0.232 62 R C 2.191 178.480 176.300 -0.019 0.000 1.126 62 R CA 0.724 56.815 56.100 -0.015 0.000 0.963 62 R CB -0.323 29.968 30.300 -0.016 0.000 0.858 62 R HN 0.129 nan 8.270 nan 0.000 0.435 63 L N 1.192 122.400 121.223 -0.024 0.000 2.017 63 L HA -0.118 4.222 4.340 0.000 0.000 0.208 63 L C 2.007 178.864 176.870 -0.023 0.000 1.073 63 L CA 1.646 56.469 54.840 -0.027 0.000 0.745 63 L CB -0.497 41.538 42.059 -0.040 0.000 0.894 63 L HN 0.222 nan 8.230 nan 0.000 0.432 64 L N -0.514 120.694 121.223 -0.025 0.000 2.079 64 L HA -0.149 4.191 4.340 0.000 0.000 0.210 64 L C 2.509 179.372 176.870 -0.012 0.000 1.081 64 L CA 1.297 56.125 54.840 -0.020 0.000 0.752 64 L CB -1.367 40.676 42.059 -0.026 0.000 0.896 64 L HN 0.496 nan 8.230 nan 0.000 0.433 65 G N -0.324 108.466 108.800 -0.016 0.000 2.408 65 G HA2 -0.237 3.723 3.960 0.000 0.000 0.217 65 G HA3 -0.237 3.723 3.960 0.000 0.000 0.217 65 G C 1.360 176.252 174.900 -0.014 0.000 1.150 65 G CA 0.540 45.630 45.100 -0.016 0.000 0.776 65 G HN 0.330 nan 8.290 nan 0.000 0.542 66 N N 0.344 119.037 118.700 -0.012 0.000 2.396 66 N HA 0.026 4.766 4.740 0.000 0.000 0.180 66 N C 1.950 177.457 175.510 -0.005 0.000 1.028 66 N CA 0.463 53.506 53.050 -0.012 0.000 0.893 66 N CB -0.057 38.423 38.487 -0.011 0.000 0.967 66 N HN 0.308 nan 8.380 nan 0.000 0.440 67 L N 0.090 121.323 121.223 0.016 0.000 2.567 67 L HA 0.115 4.455 4.340 0.000 0.000 0.225 67 L C 2.049 178.960 176.870 0.067 0.000 1.119 67 L CA 0.090 54.976 54.840 0.076 0.000 0.871 67 L CB 0.015 42.143 42.059 0.115 0.000 1.036 67 L HN -0.066 nan 8.230 nan 0.000 0.459 68 K N 1.492 121.899 120.400 0.012 0.000 2.063 68 K HA -0.243 4.077 4.320 0.000 0.000 0.208 68 K C 2.061 178.629 176.600 -0.054 0.000 1.048 68 K CA 1.585 57.865 56.287 -0.011 0.000 0.928 68 K CB -0.029 32.457 32.500 -0.024 0.000 0.713 68 K HN -0.079 nan 8.250 nan 0.000 0.442 69 K N 1.104 121.459 120.400 -0.075 0.000 2.001 69 K HA -0.209 4.111 4.320 0.000 0.000 0.214 69 K C 2.065 178.551 176.600 -0.190 0.000 1.050 69 K CA 2.379 58.598 56.287 -0.114 0.000 0.934 69 K CB -0.423 32.015 32.500 -0.104 0.000 0.718 69 K HN 0.409 nan 8.250 nan 0.000 0.443 70 E N -1.852 118.180 120.200 -0.280 0.000 2.170 70 E HA -0.078 4.272 4.350 0.000 0.000 0.191 70 E C -0.280 175.894 176.600 -0.709 0.000 0.981 70 E CA 0.454 56.524 56.400 -0.550 0.000 0.830 70 E CB 0.207 29.451 29.700 -0.760 0.000 0.775 70 E HN 0.360 nan 8.360 nan 0.000 0.470 71 Y N 0.279 120.516 120.300 -0.105 0.000 2.658 71 Y HA 0.285 4.835 4.550 0.000 0.000 0.362 71 Y C -1.999 173.849 175.900 -0.087 0.000 1.017 71 Y CA -2.461 55.579 58.100 -0.099 0.000 1.134 71 Y CB 1.339 39.753 38.460 -0.077 0.000 1.144 71 Y HN 0.100 nan 8.280 nan 0.000 0.655 72 P HA -0.114 nan 4.420 nan 0.000 0.223 72 P C -0.406 176.888 177.300 -0.011 0.000 1.151 72 P CA 0.970 64.055 63.100 -0.025 0.000 0.787 72 P CB 0.508 32.170 31.700 -0.063 0.000 0.788 73 N N 1.674 120.379 118.700 0.009 0.000 2.420 73 N HA 0.171 4.911 4.740 0.000 0.000 0.249 73 N C 0.028 175.540 175.510 0.002 0.000 1.033 73 N CA 0.117 53.171 53.050 0.006 0.000 0.944 73 N CB 1.005 39.511 38.487 0.031 0.000 1.113 73 N HN 0.315 nan 8.380 nan 0.000 0.502 74 Q N 0.252 120.031 119.800 -0.035 0.000 2.389 74 Q HA 0.365 4.705 4.340 0.000 0.000 0.277 74 Q C -0.151 175.776 176.000 -0.121 0.000 1.082 74 Q CA -0.935 54.834 55.803 -0.058 0.000 0.810 74 Q CB 2.193 30.901 28.738 -0.050 0.000 1.374 74 Q HN 0.551 nan 8.270 nan 0.000 0.422 75 T N -1.817 112.655 114.554 -0.136 0.000 2.881 75 T HA 0.762 5.112 4.350 0.000 0.000 0.278 75 T C 0.336 174.870 174.700 -0.276 0.000 0.982 75 T CA -0.496 61.434 62.100 -0.283 0.000 0.989 75 T CB 1.213 69.968 68.868 -0.188 0.000 1.058 75 T HN 0.645 nan 8.240 nan 0.000 0.529 76 A N 0.901 123.418 122.820 -0.506 0.000 2.267 76 A HA 0.608 4.928 4.320 0.000 0.000 0.271 76 A C 0.178 177.816 177.584 0.091 0.000 1.131 76 A CA -0.799 51.100 52.037 -0.230 0.000 0.818 76 A CB -0.005 18.800 19.000 -0.325 0.000 1.118 76 A HN 0.839 nan 8.150 nan 0.000 0.501 77 V N 1.122 121.144 119.914 0.180 0.000 2.461 77 V HA 0.185 4.305 4.120 0.000 0.000 0.275 77 V C 0.352 176.650 176.094 0.340 0.000 1.047 77 V CA -0.435 61.995 62.300 0.216 0.000 0.955 77 V CB 0.768 32.660 31.823 0.114 0.000 0.988 77 V HN 0.774 nan 8.190 nan 0.000 0.471 78 L N 5.736 127.123 121.223 0.274 0.000 2.678 78 L HA 0.302 4.642 4.340 0.000 0.000 0.285 78 L C 1.293 178.217 176.870 0.090 0.000 1.233 78 L CA 1.873 56.764 54.840 0.085 0.000 0.920 78 L CB -0.252 41.794 42.059 -0.022 0.000 1.176 78 L HN 1.053 nan 8.230 nan 0.000 0.495 79 G N 3.562 112.398 108.800 0.059 0.000 2.155 79 G HA2 -0.392 3.568 3.960 0.000 0.000 0.257 79 G HA3 -0.392 3.568 3.960 0.000 0.000 0.257 79 G C 1.209 176.263 174.900 0.257 0.000 0.983 79 G CA 0.756 45.977 45.100 0.202 0.000 0.676 79 G HN 0.845 nan 8.290 nan 0.000 0.528 80 R N 0.275 120.933 120.500 0.263 0.000 2.223 80 R HA 0.369 4.710 4.340 0.000 0.000 0.198 80 R C 1.128 177.578 176.300 0.250 0.000 0.984 80 R CA 1.473 57.705 56.100 0.219 0.000 1.018 80 R CB 0.165 30.574 30.300 0.182 0.000 0.945 80 R HN 0.836 nan 8.270 nan 0.000 0.479 81 S N -1.812 114.078 115.700 0.315 0.000 2.636 81 S HA 0.255 4.725 4.470 0.000 0.000 0.268 81 S C -0.491 174.183 174.600 0.123 0.000 1.159 81 S CA -0.448 57.905 58.200 0.255 0.000 0.815 81 S CB 1.628 64.944 63.200 0.193 0.000 1.130 81 S HN 0.061 nan 8.310 nan 0.000 0.471 82 S N -0.973 114.738 115.700 0.019 0.000 2.949 82 S HA 0.570 5.040 4.470 0.000 0.000 0.246 82 S C 0.540 175.136 174.600 -0.007 0.000 0.899 82 S CA -0.252 57.842 58.200 -0.178 0.000 1.091 82 S CB -0.087 62.728 63.200 -0.642 0.000 1.199 82 S HN 1.323 nan 8.310 nan 0.000 0.507 83 G N 1.880 110.733 108.800 0.089 0.000 2.574 83 G HA2 0.449 4.409 3.960 0.000 0.000 0.248 83 G HA3 0.449 4.409 3.960 0.000 0.000 0.248 83 G C 0.955 175.893 174.900 0.064 0.000 1.422 83 G CA -0.053 45.079 45.100 0.054 0.000 1.051 83 G HN 0.704 nan 8.290 nan 0.000 0.560 84 S N -0.214 115.501 115.700 0.025 0.000 2.537 84 S HA -0.108 4.362 4.470 0.000 0.000 0.240 84 S C 1.670 176.255 174.600 -0.025 0.000 0.981 84 S CA 1.574 59.782 58.200 0.014 0.000 0.948 84 S CB -0.211 62.990 63.200 0.001 0.000 0.759 84 S HN 0.696 nan 8.310 nan 0.000 0.531 85 E N 0.095 120.245 120.200 -0.084 0.000 2.418 85 E HA -0.069 4.281 4.350 0.000 0.000 0.197 85 E C -0.446 175.899 176.600 -0.425 0.000 1.026 85 E CA 0.138 56.382 56.400 -0.260 0.000 0.862 85 E CB -0.320 29.176 29.700 -0.340 0.000 0.799 85 E HN 0.809 nan 8.360 nan 0.000 0.518 86 W N 0.853 122.132 121.300 -0.036 0.000 2.632 86 W HA 0.310 4.970 4.660 0.000 0.000 0.328 86 W C 0.741 177.247 176.519 -0.020 0.000 1.044 86 W CA -0.941 56.383 57.345 -0.036 0.000 1.225 86 W CB 1.597 31.008 29.460 -0.083 0.000 1.396 86 W HN -0.240 nan 8.180 nan 0.000 0.499 87 D N 1.424 121.989 120.400 0.275 0.000 2.183 87 D HA -0.024 4.616 4.640 0.000 0.000 0.203 87 D C 0.093 176.483 176.300 0.150 0.000 0.969 87 D CA 1.345 55.449 54.000 0.174 0.000 0.842 87 D CB 0.485 41.388 40.800 0.170 0.000 0.957 87 D HN 0.302 nan 8.370 nan 0.000 0.484 88 K N -0.587 119.915 120.400 0.170 0.000 2.542 88 K HA 0.350 4.670 4.320 0.000 0.000 0.259 88 K C -1.226 175.339 176.600 -0.058 0.000 0.932 88 K CA -0.446 55.878 56.287 0.061 0.000 0.820 88 K CB 2.650 35.196 32.500 0.076 0.000 1.345 88 K HN -0.296 nan 8.250 nan 0.000 0.432 89 T N 3.169 117.621 114.554 -0.171 0.000 2.842 89 T HA 0.446 4.796 4.350 0.000 0.000 0.308 89 T C -0.459 174.051 174.700 -0.316 0.000 1.041 89 T CA -0.571 61.302 62.100 -0.378 0.000 0.964 89 T CB 0.201 68.772 68.868 -0.496 0.000 0.972 89 T HN 0.254 nan 8.240 nan 0.000 0.460 90 L N 2.154 123.147 121.223 -0.383 0.000 2.313 90 L HA 0.873 5.213 4.340 0.000 0.000 0.268 90 L C 1.098 177.561 176.870 -0.679 0.000 1.010 90 L CA -0.829 53.757 54.840 -0.423 0.000 0.814 90 L CB 1.275 43.142 42.059 -0.320 0.000 1.304 90 L HN 0.852 nan 8.230 nan 0.000 0.441 91 G N 0.762 109.128 108.800 -0.722 0.000 2.632 91 G HA2 -0.300 3.660 3.960 0.000 0.000 0.224 91 G HA3 -0.300 3.660 3.960 0.000 0.000 0.224 91 G C -0.076 174.631 174.900 -0.321 0.000 1.341 91 G CA 0.117 44.783 45.100 -0.723 0.000 0.880 91 G HN 0.861 nan 8.290 nan 0.000 0.566 92 N N 0.145 118.709 118.700 -0.227 0.000 2.652 92 N HA 0.144 4.884 4.740 0.000 0.000 0.259 92 N C 0.276 175.732 175.510 -0.089 0.000 1.240 92 N CA -0.222 52.761 53.050 -0.110 0.000 0.951 92 N CB -0.256 38.194 38.487 -0.062 0.000 1.281 92 N HN 0.542 nan 8.380 nan 0.000 0.507 93 Y N 1.073 121.249 120.300 -0.207 0.000 2.610 93 Y HA 0.028 4.578 4.550 -0.000 0.000 0.332 93 Y C -0.150 175.681 175.900 -0.116 0.000 1.201 93 Y CA 0.418 58.411 58.100 -0.179 0.000 1.465 93 Y CB 0.710 39.041 38.460 -0.215 0.000 1.283 93 Y HN -0.042 nan 8.280 nan 0.000 0.563 94 S N 3.216 118.411 115.700 -0.842 0.000 2.557 94 S HA 0.321 4.791 4.470 0.000 0.000 0.291 94 S C 0.279 174.390 174.600 -0.815 0.000 1.116 94 S CA -0.208 57.638 58.200 -0.591 0.000 0.992 94 S CB 0.975 63.992 63.200 -0.305 0.000 1.028 94 S HN 0.843 nan 8.310 nan 0.000 0.484 95 S N 2.368 117.803 115.700 -0.442 0.000 2.558 95 S HA 0.023 4.493 4.470 0.000 0.000 0.217 95 S C 1.125 175.640 174.600 -0.141 0.000 0.975 95 S CA 0.561 58.621 58.200 -0.234 0.000 0.912 95 S CB -0.279 62.930 63.200 0.014 0.000 0.776 95 S HN 0.876 nan 8.310 nan 0.000 0.526 96 S N 1.512 117.122 115.700 -0.149 0.000 2.582 96 S HA 0.196 4.666 4.470 0.000 0.000 0.234 96 S C 0.639 175.182 174.600 -0.095 0.000 0.961 96 S CA -0.185 57.959 58.200 -0.093 0.000 0.953 96 S CB -0.716 62.443 63.200 -0.068 0.000 0.800 96 S HN 0.611 nan 8.310 nan 0.000 0.471 97 T N -0.197 114.279 114.554 -0.129 0.000 2.868 97 T HA 0.421 4.771 4.350 0.000 0.000 0.292 97 T C -1.923 172.737 174.700 -0.067 0.000 1.028 97 T CA -1.214 60.825 62.100 -0.102 0.000 1.059 97 T CB 0.493 69.286 68.868 -0.125 0.000 0.991 97 T HN -0.034 nan 8.240 nan 0.000 0.531 98 P HA 0.252 nan 4.420 nan 0.000 0.231 98 P C 0.017 177.297 177.300 -0.033 0.000 1.168 98 P CA 0.638 63.714 63.100 -0.039 0.000 0.779 98 P CB 0.259 31.934 31.700 -0.041 0.000 0.844 99 E N -0.359 119.818 120.200 -0.039 0.000 2.433 99 E HA 0.309 4.659 4.350 0.000 0.000 0.278 99 E C -1.428 175.191 176.600 0.031 0.000 0.976 99 E CA -0.948 55.442 56.400 -0.017 0.000 0.793 99 E CB 1.005 30.639 29.700 -0.110 0.000 1.311 99 E HN -0.153 nan 8.360 nan 0.000 0.460 100 D N -0.050 120.429 120.400 0.132 0.000 2.466 100 D HA 0.399 5.039 4.640 0.000 0.000 0.262 100 D C 1.052 177.521 176.300 0.282 0.000 1.177 100 D CA -0.337 53.764 54.000 0.169 0.000 1.035 100 D CB 0.593 41.501 40.800 0.181 0.000 1.105 100 D HN 0.470 nan 8.370 nan 0.000 0.551 101 G N -2.133 106.792 108.800 0.208 0.000 2.650 101 G HA2 0.257 4.217 3.960 0.000 0.000 0.214 101 G HA3 0.257 4.217 3.960 0.000 0.000 0.214 101 G C 1.243 176.273 174.900 0.217 0.000 1.136 101 G CA 0.087 45.320 45.100 0.221 0.000 0.789 101 G HN 1.233 nan 8.290 nan 0.000 0.536 102 G N -1.314 107.533 108.800 0.078 0.000 2.168 102 G HA2 -0.218 3.742 3.960 0.000 0.000 0.257 102 G HA3 -0.218 3.742 3.960 0.000 0.000 0.257 102 G C 0.100 174.856 174.900 -0.241 0.000 0.997 102 G CA 0.400 45.291 45.100 -0.348 0.000 0.708 102 G HN 0.806 nan 8.290 nan 0.000 0.520 103 V N 0.006 119.885 119.914 -0.057 0.000 2.459 103 V HA 0.906 5.026 4.120 0.000 0.000 0.295 103 V C 0.413 176.532 176.094 0.041 0.000 1.029 103 V CA -0.035 62.254 62.300 -0.019 0.000 0.874 103 V CB 1.619 33.464 31.823 0.036 0.000 0.985 103 V HN 1.379 nan 8.190 nan 0.000 0.438 104 A N 5.276 128.108 122.820 0.019 0.000 2.572 104 A HA 0.932 5.252 4.320 0.000 0.000 0.295 104 A C -1.340 176.254 177.584 0.017 0.000 1.072 104 A CA -0.526 51.539 52.037 0.046 0.000 0.691 104 A CB 1.602 20.606 19.000 0.007 0.000 1.291 104 A HN 0.692 nan 8.150 nan 0.000 0.404 105 I N 1.420 122.003 120.570 0.021 0.000 2.498 105 I HA 0.580 4.750 4.170 0.000 0.000 0.290 105 I C -0.538 175.557 176.117 -0.037 0.000 1.032 105 I CA -1.057 60.239 61.300 -0.008 0.000 1.073 105 I CB 2.142 40.156 38.000 0.023 0.000 1.251 105 I HN 0.642 nan 8.210 nan 0.000 0.426 106 V N 1.992 121.858 119.914 -0.080 0.000 2.914 106 V HA 0.901 5.021 4.120 0.000 0.000 0.314 106 V C -0.579 175.473 176.094 -0.070 0.000 1.084 106 V CA -0.392 61.866 62.300 -0.070 0.000 0.963 106 V CB 1.891 33.660 31.823 -0.089 0.000 1.025 106 V HN 0.774 nan 8.190 nan 0.000 0.432 107 S N 1.048 116.786 115.700 0.063 0.000 2.570 107 S HA 0.466 4.936 4.470 0.000 0.000 0.270 107 S C 0.212 174.938 174.600 0.211 0.000 1.149 107 S CA -0.142 58.158 58.200 0.167 0.000 0.837 107 S CB 2.140 65.439 63.200 0.164 0.000 1.124 107 S HN 1.170 nan 8.310 nan 0.000 0.465 108 K N 0.505 120.993 120.400 0.147 0.000 2.426 108 K HA 0.160 4.480 4.320 0.000 0.000 0.193 108 K C -0.436 175.886 176.600 -0.462 0.000 1.028 108 K CA -0.158 55.986 56.287 -0.239 0.000 1.047 108 K CB 0.080 32.302 32.500 -0.464 0.000 0.821 108 K HN 0.485 nan 8.250 nan 0.000 0.513 109 W N 2.069 123.395 121.300 0.043 0.000 2.578 109 W HA 0.368 5.028 4.660 0.000 0.000 0.346 109 W C -2.471 174.054 176.519 0.010 0.000 1.075 109 W CA -2.954 54.398 57.345 0.011 0.000 1.233 109 W CB 0.625 30.086 29.460 0.001 0.000 1.358 109 W HN -0.222 nan 8.180 nan 0.000 0.574 110 P HA 0.022 nan 4.420 nan 0.000 0.265 110 P C -0.426 176.966 177.300 0.153 0.000 1.193 110 P CA 0.461 63.652 63.100 0.152 0.000 0.765 110 P CB 0.424 32.207 31.700 0.138 0.000 0.823 111 I N 2.477 123.107 120.570 0.101 0.000 2.304 111 I HA 0.220 4.390 4.170 0.000 0.000 0.291 111 I C 1.302 177.471 176.117 0.085 0.000 1.018 111 I CA -0.298 61.050 61.300 0.079 0.000 1.260 111 I CB 1.448 39.467 38.000 0.031 0.000 1.390 111 I HN 0.384 nan 8.210 nan 0.000 0.475 112 A N 5.200 128.089 122.820 0.116 0.000 2.021 112 A HA 0.053 4.373 4.320 0.000 0.000 0.216 112 A C 0.786 178.413 177.584 0.072 0.000 1.163 112 A CA 0.903 53.008 52.037 0.113 0.000 0.676 112 A CB 0.084 19.172 19.000 0.148 0.000 0.818 112 A HN 0.771 nan 8.150 nan 0.000 0.453 113 E N -0.602 119.643 120.200 0.075 0.000 2.335 113 E HA 0.477 4.827 4.350 0.000 0.000 0.280 113 E C -1.747 174.950 176.600 0.162 0.000 0.918 113 E CA -0.599 55.886 56.400 0.142 0.000 0.765 113 E CB 1.137 30.976 29.700 0.230 0.000 1.218 113 E HN 0.178 nan 8.360 nan 0.000 0.425 114 K N 4.228 124.758 120.400 0.217 0.000 2.502 114 K HA 0.540 4.860 4.320 0.000 0.000 0.254 114 K C -0.939 175.977 176.600 0.527 0.000 0.947 114 K CA -0.422 56.041 56.287 0.294 0.000 0.834 114 K CB 1.525 34.075 32.500 0.083 0.000 1.112 114 K HN 0.395 nan 8.250 nan 0.000 0.427 115 I N 2.911 123.832 120.570 0.584 0.000 2.582 115 I HA 0.191 4.361 4.170 0.000 0.000 0.292 115 I C -0.584 175.517 176.117 -0.026 0.000 1.066 115 I CA -0.924 60.592 61.300 0.361 0.000 1.053 115 I CB 2.364 40.573 38.000 0.349 0.000 1.241 115 I HN 0.579 nan 8.210 nan 0.000 0.421 116 Q N 5.704 125.156 119.800 -0.579 0.000 2.306 116 Q HA 0.558 4.898 4.340 0.000 0.000 0.265 116 Q C -1.830 173.720 176.000 -0.751 0.000 1.022 116 Q CA -0.822 54.405 55.803 -0.961 0.000 0.853 116 Q CB 2.850 30.529 28.738 -1.765 0.000 1.327 116 Q HN 0.658 nan 8.270 nan 0.000 0.449 117 Y N 1.468 121.132 120.300 -1.061 0.000 2.354 117 Y HA 0.482 5.032 4.550 0.000 0.000 0.330 117 Y C -1.644 173.718 175.900 -0.897 0.000 1.011 117 Y CA -1.037 56.418 58.100 -1.075 0.000 1.099 117 Y CB 1.907 39.249 38.460 -1.864 0.000 1.179 117 Y HN 0.587 nan 8.280 nan 0.000 0.442 118 V N 7.399 126.980 119.914 -0.556 0.000 2.394 118 V HA 0.258 4.378 4.120 0.000 0.000 0.282 118 V C -0.108 175.889 176.094 -0.162 0.000 1.031 118 V CA -0.603 61.484 62.300 -0.354 0.000 0.881 118 V CB 0.688 32.384 31.823 -0.211 0.000 0.982 118 V HN 0.674 nan 8.190 nan 0.000 0.451 119 F N 2.549 122.558 119.950 0.098 0.000 2.595 119 F HA 0.117 4.644 4.527 0.001 0.000 0.359 119 F C 1.683 177.520 175.800 0.061 0.000 1.147 119 F CA 0.296 58.391 58.000 0.159 0.000 1.341 119 F CB 0.664 39.737 39.000 0.123 0.000 1.104 119 F HN 0.630 nan 8.300 nan 0.000 0.603 120 A N 3.250 126.255 122.820 0.308 0.000 1.929 120 A HA -0.000 4.320 4.320 0.000 0.000 0.216 120 A C 0.605 178.251 177.584 0.103 0.000 1.176 120 A CA 1.115 53.238 52.037 0.143 0.000 0.628 120 A CB -0.093 18.983 19.000 0.127 0.000 0.816 120 A HN 0.735 nan 8.150 nan 0.000 0.444 121 K N -2.591 117.875 120.400 0.110 0.000 2.509 121 K HA 0.579 4.899 4.320 0.000 0.000 0.266 121 K C -0.316 176.307 176.600 0.039 0.000 0.987 121 K CA -0.243 56.076 56.287 0.054 0.000 0.868 121 K CB 2.196 34.708 32.500 0.020 0.000 1.421 121 K HN 0.249 nan 8.250 nan 0.000 0.444 122 G N -0.658 108.154 108.800 0.019 0.000 2.827 122 G HA2 0.288 4.248 3.960 0.000 0.000 0.296 122 G HA3 0.288 4.248 3.960 0.000 0.000 0.296 122 G C 0.315 175.209 174.900 -0.010 0.000 1.362 122 G CA -0.556 44.547 45.100 0.003 0.000 0.809 122 G HN 0.664 nan 8.290 nan 0.000 0.522 123 c N -0.158 118.432 118.600 -0.016 0.000 2.429 123 c HA 0.226 4.796 4.570 0.000 0.000 0.277 123 c C 2.071 176.156 174.090 -0.008 0.000 1.262 123 c CA 1.026 57.346 56.329 -0.015 0.000 1.733 123 c CB -1.025 41.475 42.510 -0.016 0.000 2.010 123 c HN 0.819 nan 8.230 nan 0.000 0.483 124 G N 0.549 109.345 108.800 -0.006 0.000 2.572 124 G HA2 0.356 4.316 3.960 0.000 0.000 0.261 124 G HA3 0.356 4.316 3.960 0.000 0.000 0.261 124 G C -0.917 173.980 174.900 -0.004 0.000 1.197 124 G CA -0.335 44.763 45.100 -0.005 0.000 0.870 124 G HN 0.305 nan 8.290 nan 0.000 0.548 125 P HA 0.073 nan 4.420 nan 0.000 0.231 125 P C -0.327 176.968 177.300 -0.008 0.000 1.168 125 P CA 0.676 63.773 63.100 -0.005 0.000 0.779 125 P CB 0.610 32.307 31.700 -0.006 0.000 0.844 126 D N 0.372 120.766 120.400 -0.010 0.000 2.340 126 D HA 0.122 4.762 4.640 0.000 0.000 0.240 126 D C -0.381 175.908 176.300 -0.019 0.000 1.001 126 D CA -0.422 53.568 54.000 -0.017 0.000 0.888 126 D CB 1.039 41.826 40.800 -0.021 0.000 1.310 126 D HN -0.143 nan 8.370 nan 0.000 0.474 127 N N 1.608 120.291 118.700 -0.029 0.000 2.439 127 N HA 0.108 4.848 4.740 0.000 0.000 0.243 127 N C -0.029 175.451 175.510 -0.050 0.000 1.088 127 N CA -0.032 52.997 53.050 -0.035 0.000 0.940 127 N CB 0.201 38.656 38.487 -0.053 0.000 1.180 127 N HN 0.349 nan 8.380 nan 0.000 0.505 128 L N 1.530 122.728 121.223 -0.041 0.000 2.766 128 L HA 0.271 4.611 4.340 0.000 0.000 0.242 128 L C 0.940 177.776 176.870 -0.057 0.000 1.136 128 L CA -0.050 54.760 54.840 -0.050 0.000 0.933 128 L CB 0.262 42.295 42.059 -0.043 0.000 1.241 128 L HN 0.470 nan 8.230 nan 0.000 0.522 129 S N -0.499 115.175 115.700 -0.044 0.000 2.976 129 S HA 0.113 4.583 4.470 0.000 0.000 0.252 129 S C 0.218 174.823 174.600 0.008 0.000 0.940 129 S CA -0.317 57.869 58.200 -0.023 0.000 1.283 129 S CB -0.002 63.180 63.200 -0.031 0.000 1.194 129 S HN 0.388 nan 8.310 nan 0.000 0.662 130 N N 2.191 120.868 118.700 -0.040 0.000 2.716 130 N HA -0.125 4.615 4.740 0.000 0.000 0.250 130 N C -0.713 174.780 175.510 -0.028 0.000 1.033 130 N CA 0.910 53.925 53.050 -0.058 0.000 0.727 130 N CB -0.608 37.832 38.487 -0.078 0.000 0.950 130 N HN 0.432 nan 8.380 nan 0.000 0.541 131 K N 0.483 120.899 120.400 0.027 0.000 2.355 131 K HA 0.520 4.841 4.320 0.000 0.000 0.270 131 K C 1.334 177.817 176.600 -0.196 0.000 1.003 131 K CA 0.621 56.940 56.287 0.053 0.000 0.957 131 K CB 0.772 33.385 32.500 0.188 0.000 0.939 131 K HN 0.461 nan 8.250 nan 0.000 0.482 132 G N 0.663 109.181 108.800 -0.470 0.000 2.512 132 G HA2 0.350 4.310 3.960 0.000 0.000 0.181 132 G HA3 0.350 4.310 3.960 0.000 0.000 0.181 132 G C -1.668 172.846 174.900 -0.644 0.000 1.173 132 G CA -0.530 43.760 45.100 -1.350 0.000 0.988 132 G HN 0.466 nan 8.290 nan 0.000 0.485 133 F N -1.033 118.592 119.950 -0.542 0.000 2.643 133 F HA 0.882 5.410 4.527 0.000 0.000 0.314 133 F C -1.023 174.660 175.800 -0.196 0.000 1.096 133 F CA -1.555 56.292 58.000 -0.255 0.000 0.953 133 F CB 1.829 40.717 39.000 -0.186 0.000 1.345 133 F HN 0.443 nan 8.300 nan 0.000 0.468 134 V N 2.396 122.430 119.914 0.200 0.000 2.448 134 V HA 0.352 4.472 4.120 0.000 0.000 0.295 134 V C -1.418 174.882 176.094 0.343 0.000 1.025 134 V CA -0.737 61.666 62.300 0.172 0.000 0.859 134 V CB 1.431 33.385 31.823 0.218 0.000 0.988 134 V HN 0.838 nan 8.190 nan 0.000 0.431 135 Y N 4.383 124.818 120.300 0.225 0.000 2.360 135 Y HA 0.733 5.283 4.550 0.000 0.000 0.337 135 Y C 0.211 176.270 175.900 0.265 0.000 1.039 135 Y CA -0.371 57.893 58.100 0.273 0.000 1.109 135 Y CB 1.881 40.542 38.460 0.336 0.000 1.201 135 Y HN 0.742 nan 8.280 nan 0.000 0.458 136 T N 3.511 117.698 114.554 -0.612 0.000 2.893 136 T HA 0.404 4.754 4.350 0.000 0.000 0.293 136 T C -1.385 172.879 174.700 -0.727 0.000 1.027 136 T CA -1.186 60.620 62.100 -0.491 0.000 0.988 136 T CB 1.739 70.518 68.868 -0.149 0.000 1.043 136 T HN 0.729 nan 8.240 nan 0.000 0.461 137 K N 3.091 123.239 120.400 -0.420 0.000 2.339 137 K HA 0.641 4.961 4.320 0.000 0.000 0.264 137 K C -1.213 175.335 176.600 -0.088 0.000 0.986 137 K CA -0.890 55.220 56.287 -0.294 0.000 0.866 137 K CB 0.720 33.152 32.500 -0.114 0.000 1.103 137 K HN 0.691 nan 8.250 nan 0.000 0.441 138 I N 3.404 123.943 120.570 -0.052 0.000 2.509 138 I HA 0.242 4.413 4.170 0.000 0.000 0.293 138 I C -0.542 175.635 176.117 0.100 0.000 1.020 138 I CA -1.177 60.163 61.300 0.067 0.000 1.088 138 I CB 1.961 39.982 38.000 0.035 0.000 1.267 138 I HN 0.404 nan 8.210 nan 0.000 0.430 139 K N 5.288 125.739 120.400 0.084 0.000 2.250 139 K HA 0.192 4.512 4.320 0.000 0.000 0.280 139 K C -0.558 175.871 176.600 -0.286 0.000 1.098 139 K CA -0.404 55.761 56.287 -0.203 0.000 0.916 139 K CB 0.233 32.594 32.500 -0.231 0.000 1.209 139 K HN 0.325 nan 8.250 nan 0.000 0.461 140 K N 4.375 124.462 120.400 -0.521 0.000 2.292 140 K HA 0.270 4.590 4.320 0.000 0.000 0.270 140 K C -0.863 175.246 176.600 -0.819 0.000 1.062 140 K CA -0.051 55.606 56.287 -1.051 0.000 0.916 140 K CB 0.100 32.091 32.500 -0.849 0.000 1.166 140 K HN 0.602 nan 8.250 nan 0.000 0.458 141 N N 5.371 123.553 118.700 -0.864 0.000 2.614 141 N HA -0.210 4.530 4.740 0.000 0.000 0.276 141 N C -0.955 174.387 175.510 -0.280 0.000 1.119 141 N CA 1.398 54.203 53.050 -0.409 0.000 0.742 141 N CB -0.716 37.567 38.487 -0.340 0.000 0.900 141 N HN 0.930 nan 8.380 nan 0.000 0.549 142 D N -2.351 117.895 120.400 -0.258 0.000 3.067 142 D HA -0.247 4.393 4.640 0.000 0.000 0.216 142 D C 0.382 176.508 176.300 -0.289 0.000 1.162 142 D CA 1.346 55.200 54.000 -0.243 0.000 0.960 142 D CB -0.336 40.382 40.800 -0.137 0.000 1.129 142 D HN 0.689 nan 8.370 nan 0.000 0.408 143 R N -0.050 120.248 120.500 -0.337 0.000 2.534 143 R HA 0.479 4.819 4.340 0.000 0.000 0.301 143 R C -0.999 175.124 176.300 -0.294 0.000 0.961 143 R CA -0.528 55.429 56.100 -0.239 0.000 0.871 143 R CB 0.884 31.110 30.300 -0.123 0.000 1.170 143 R HN -0.207 nan 8.270 nan 0.000 0.446 144 F N 4.512 124.426 119.950 -0.060 0.000 2.411 144 F HA 0.250 4.777 4.527 -0.000 0.000 0.355 144 F C 0.557 176.262 175.800 -0.158 0.000 1.117 144 F CA -0.553 57.370 58.000 -0.128 0.000 1.139 144 F CB 1.687 40.628 39.000 -0.098 0.000 1.120 144 F HN 0.221 nan 8.300 nan 0.000 0.493 145 V N 0.999 120.886 119.914 -0.044 0.000 2.919 145 V HA 0.576 4.696 4.120 0.000 0.000 0.316 145 V C -0.783 175.138 176.094 -0.290 0.000 1.077 145 V CA -0.759 61.521 62.300 -0.032 0.000 0.977 145 V CB 1.944 33.776 31.823 0.015 0.000 1.039 145 V HN 0.650 nan 8.190 nan 0.000 0.441 146 H N 1.657 120.774 119.070 0.079 0.000 2.547 146 H HA 0.709 5.266 4.556 0.000 0.000 0.342 146 H C -1.300 174.037 175.328 0.014 0.000 1.048 146 H CA -0.478 55.580 56.048 0.016 0.000 1.204 146 H CB 2.190 32.025 29.762 0.121 0.000 1.493 146 H HN 0.608 nan 8.280 nan 0.000 0.511 147 V N 5.672 125.591 119.914 0.009 0.000 2.483 147 V HA 0.317 4.437 4.120 0.000 0.000 0.297 147 V C 0.160 176.289 176.094 0.058 0.000 1.027 147 V CA -0.568 61.758 62.300 0.044 0.000 0.855 147 V CB 1.994 33.829 31.823 0.019 0.000 0.995 147 V HN 0.606 nan 8.190 nan 0.000 0.424 148 I N 3.809 124.449 120.570 0.116 0.000 2.378 148 I HA 0.652 4.822 4.170 0.000 0.000 0.291 148 I C 0.698 176.878 176.117 0.106 0.000 0.992 148 I CA -0.229 61.157 61.300 0.144 0.000 1.154 148 I CB 1.880 39.928 38.000 0.080 0.000 1.315 148 I HN 0.728 nan 8.210 nan 0.000 0.448 149 G N 3.276 112.160 108.800 0.139 0.000 2.415 149 G HA2 0.630 4.590 3.960 0.000 0.000 0.327 149 G HA3 0.630 4.590 3.960 0.000 0.000 0.327 149 G C -0.826 174.170 174.900 0.160 0.000 1.182 149 G CA -0.215 44.956 45.100 0.119 0.000 0.924 149 G HN 0.486 nan 8.290 nan 0.000 0.470 150 T N -0.632 114.017 114.554 0.158 0.000 2.754 150 T HA 0.605 4.955 4.350 0.000 0.000 0.296 150 T C -1.763 173.092 174.700 0.259 0.000 1.205 150 T CA -0.656 61.581 62.100 0.228 0.000 1.009 150 T CB 1.621 70.663 68.868 0.290 0.000 1.368 150 T HN 0.683 nan 8.240 nan 0.000 0.509 151 H N 1.788 120.970 119.070 0.188 0.000 3.224 151 H HA 0.486 5.042 4.556 0.000 0.000 0.331 151 H C -1.107 174.366 175.328 0.242 0.000 1.002 151 H CA -0.679 55.458 56.048 0.148 0.000 1.473 151 H CB 0.676 30.489 29.762 0.086 0.000 1.830 151 H HN 0.401 nan 8.280 nan 0.000 0.485 152 L N 2.458 123.810 121.223 0.215 0.000 2.439 152 L HA 0.191 4.531 4.340 0.000 0.000 0.259 152 L C 0.520 177.344 176.870 -0.077 0.000 1.129 152 L CA -0.892 53.986 54.840 0.064 0.000 0.803 152 L CB 0.821 42.888 42.059 0.012 0.000 1.161 152 L HN 0.597 nan 8.230 nan 0.000 0.462 153 Q N 1.558 121.303 119.800 -0.090 0.000 2.308 153 Q HA 0.130 4.470 4.340 0.000 0.000 0.313 153 Q C -0.454 175.498 176.000 -0.079 0.000 1.075 153 Q CA 0.417 56.166 55.803 -0.091 0.000 0.995 153 Q CB 0.761 29.446 28.738 -0.087 0.000 1.107 153 Q HN 0.586 nan 8.270 nan 0.000 0.380 154 A N 3.992 126.763 122.820 -0.082 0.000 2.271 154 A HA 0.405 4.725 4.320 0.000 0.000 0.288 154 A C -0.371 177.175 177.584 -0.063 0.000 1.094 154 A CA -0.537 51.460 52.037 -0.066 0.000 0.828 154 A CB 0.501 19.466 19.000 -0.057 0.000 1.091 154 A HN 0.819 nan 8.150 nan 0.000 0.493 155 E N 0.114 120.265 120.200 -0.081 0.000 2.417 155 E HA 0.338 4.688 4.350 0.000 0.000 0.261 155 E C -0.931 175.638 176.600 -0.051 0.000 1.000 155 E CA 0.721 57.080 56.400 -0.069 0.000 0.919 155 E CB 0.415 30.058 29.700 -0.096 0.000 0.955 155 E HN 0.586 nan 8.360 nan 0.000 0.455 156 D N 1.575 121.958 120.400 -0.029 0.000 2.837 156 D HA 0.280 4.920 4.640 0.000 0.000 0.220 156 D C -0.104 176.194 176.300 -0.003 0.000 1.236 156 D CA -0.473 53.521 54.000 -0.010 0.000 0.838 156 D CB 1.312 42.108 40.800 -0.007 0.000 1.647 156 D HN 0.222 nan 8.370 nan 0.000 0.486 157 S N 1.333 117.038 115.700 0.009 0.000 2.357 157 S HA -0.035 4.435 4.470 0.000 0.000 0.221 157 S C 1.145 175.749 174.600 0.008 0.000 1.031 157 S CA 0.723 58.930 58.200 0.011 0.000 0.982 157 S CB -0.175 63.037 63.200 0.020 0.000 0.853 157 S HN 0.553 nan 8.310 nan 0.000 0.458 158 M N 1.349 120.955 119.600 0.010 0.000 3.700 158 M HA 0.154 4.634 4.480 0.000 0.000 0.190 158 M C 0.603 176.904 176.300 0.002 0.000 1.422 158 M CA -0.053 55.252 55.300 0.007 0.000 1.646 158 M CB -0.856 31.750 32.600 0.010 0.000 1.154 158 M HN 0.236 nan 8.290 nan 0.000 0.506 159 c N 0.568 119.167 118.600 -0.002 0.000 2.614 159 c HA 0.522 5.092 4.570 0.000 0.000 0.299 159 c C 1.661 175.747 174.090 -0.006 0.000 1.293 159 c CA 0.678 57.003 56.329 -0.007 0.000 1.713 159 c CB -2.195 40.309 42.510 -0.012 0.000 1.890 159 c HN 0.985 nan 8.230 nan 0.000 0.602 160 G N 2.601 111.399 108.800 -0.003 0.000 2.574 160 G HA2 -0.341 3.619 3.960 0.000 0.000 0.286 160 G HA3 -0.341 3.619 3.960 0.000 0.000 0.286 160 G C 1.087 175.985 174.900 -0.003 0.000 1.212 160 G CA 0.710 45.808 45.100 -0.003 0.000 0.979 160 G HN 0.516 nan 8.290 nan 0.000 0.557 161 K N 0.843 121.241 120.400 -0.004 0.000 2.186 161 K HA 0.082 4.402 4.320 0.000 0.000 0.202 161 K C 1.548 178.144 176.600 -0.006 0.000 1.052 161 K CA 2.035 58.319 56.287 -0.004 0.000 0.965 161 K CB -1.206 31.292 32.500 -0.004 0.000 0.746 161 K HN 1.318 nan 8.250 nan 0.000 0.457 162 T N 0.712 115.261 114.554 -0.009 0.000 2.910 162 T HA 0.319 4.669 4.350 0.000 0.000 0.293 162 T C 0.334 175.025 174.700 -0.015 0.000 1.015 162 T CA -0.627 61.465 62.100 -0.013 0.000 1.094 162 T CB 1.267 70.125 68.868 -0.016 0.000 0.968 162 T HN 0.310 nan 8.240 nan 0.000 0.521 163 S N 1.765 117.455 115.700 -0.017 0.000 2.646 163 S HA 0.402 4.872 4.470 0.000 0.000 0.276 163 S C -1.972 172.612 174.600 -0.027 0.000 1.222 163 S CA -1.453 56.736 58.200 -0.018 0.000 1.014 163 S CB 1.032 64.223 63.200 -0.015 0.000 0.991 163 S HN 0.467 nan 8.310 nan 0.000 0.533 164 P HA -0.056 nan 4.420 nan 0.000 0.216 164 P C 1.540 178.813 177.300 -0.045 0.000 1.150 164 P CA 1.891 64.968 63.100 -0.038 0.000 0.837 164 P CB -0.185 31.494 31.700 -0.035 0.000 0.786 165 A N 0.009 122.808 122.820 -0.035 0.000 1.902 165 A HA -0.194 4.126 4.320 0.000 0.000 0.217 165 A C 2.367 179.922 177.584 -0.048 0.000 1.181 165 A CA 2.323 54.338 52.037 -0.036 0.000 0.623 165 A CB -1.616 17.371 19.000 -0.021 0.000 0.818 165 A HN 0.339 nan 8.150 nan 0.000 0.443 166 S N -0.419 115.256 115.700 -0.042 0.000 2.383 166 S HA -0.103 4.367 4.470 0.000 0.000 0.227 166 S C 1.735 176.298 174.600 -0.062 0.000 1.026 166 S CA 1.353 59.527 58.200 -0.045 0.000 0.981 166 S CB -0.864 62.317 63.200 -0.032 0.000 0.818 166 S HN 0.236 nan 8.310 nan 0.000 0.472 167 V N 2.394 122.267 119.914 -0.068 0.000 2.358 167 V HA -0.106 4.014 4.120 0.000 0.000 0.246 167 V C 2.952 178.958 176.094 -0.147 0.000 1.047 167 V CA 1.926 64.170 62.300 -0.092 0.000 1.035 167 V CB -0.776 30.999 31.823 -0.079 0.000 0.658 167 V HN 0.455 nan 8.190 nan 0.000 0.452 168 R N -0.311 120.108 120.500 -0.134 0.000 2.096 168 R HA -0.143 4.197 4.340 0.000 0.000 0.235 168 R C 2.403 178.600 176.300 -0.172 0.000 1.127 168 R CA 1.895 57.895 56.100 -0.167 0.000 0.968 168 R CB -0.681 29.553 30.300 -0.109 0.000 0.861 168 R HN 0.480 nan 8.270 nan 0.000 0.440 169 T N 0.985 115.465 114.554 -0.124 0.000 2.788 169 T HA -0.136 4.214 4.350 0.000 0.000 0.268 169 T C 1.580 176.211 174.700 -0.116 0.000 1.044 169 T CA 1.185 63.219 62.100 -0.110 0.000 1.139 169 T CB -0.292 68.530 68.868 -0.076 0.000 0.867 169 T HN 0.317 nan 8.240 nan 0.000 0.454 170 N N 0.943 119.572 118.700 -0.118 0.000 2.188 170 N HA -0.100 4.640 4.740 0.000 0.000 0.184 170 N C 1.852 177.271 175.510 -0.153 0.000 1.018 170 N CA 1.142 54.131 53.050 -0.100 0.000 0.858 170 N CB 0.008 38.448 38.487 -0.078 0.000 0.989 170 N HN 0.548 nan 8.380 nan 0.000 0.426 171 Q N 0.187 119.800 119.800 -0.312 0.000 2.123 171 Q HA 0.003 4.343 4.340 0.000 0.000 0.199 171 Q C 2.307 178.119 176.000 -0.313 0.000 0.966 171 Q CA 0.793 56.229 55.803 -0.613 0.000 0.845 171 Q CB 0.042 28.026 28.738 -1.257 0.000 0.907 171 Q HN 0.368 nan 8.270 nan 0.000 0.439 172 L N 0.924 122.012 121.223 -0.226 0.000 2.131 172 L HA -0.184 4.156 4.340 0.000 0.000 0.210 172 L C 2.549 179.357 176.870 -0.104 0.000 1.092 172 L CA 1.096 55.848 54.840 -0.147 0.000 0.759 172 L CB -0.333 41.636 42.059 -0.150 0.000 0.903 172 L HN 0.179 nan 8.230 nan 0.000 0.435 173 K N 0.462 120.812 120.400 -0.083 0.000 2.097 173 K HA -0.191 4.130 4.320 0.000 0.000 0.205 173 K C 1.856 178.453 176.600 -0.005 0.000 1.050 173 K CA 1.364 57.626 56.287 -0.041 0.000 0.938 173 K CB 0.054 32.537 32.500 -0.027 0.000 0.718 173 K HN 0.353 nan 8.250 nan 0.000 0.442 174 E N 0.516 120.733 120.200 0.028 0.000 2.110 174 E HA -0.171 4.179 4.350 0.000 0.000 0.193 174 E C 2.085 178.674 176.600 -0.018 0.000 0.988 174 E CA 1.161 57.616 56.400 0.091 0.000 0.804 174 E CB -0.082 29.776 29.700 0.263 0.000 0.745 174 E HN 0.401 nan 8.360 nan 0.000 0.458 175 I N 1.128 121.640 120.570 -0.097 0.000 2.202 175 I HA -0.268 3.902 4.170 0.000 0.000 0.242 175 I C 2.838 178.860 176.117 -0.159 0.000 1.091 175 I CA 0.972 62.053 61.300 -0.365 0.000 1.368 175 I CB -0.272 37.477 38.000 -0.418 0.000 1.058 175 I HN 0.113 nan 8.210 nan 0.000 0.410 176 Q N 0.973 120.720 119.800 -0.090 0.000 2.084 176 Q HA -0.240 4.101 4.340 0.000 0.000 0.202 176 Q C 1.657 177.648 176.000 -0.015 0.000 0.978 176 Q CA 1.850 57.625 55.803 -0.046 0.000 0.844 176 Q CB -0.193 28.520 28.738 -0.042 0.000 0.898 176 Q HN 0.460 nan 8.270 nan 0.000 0.426 177 D N -0.289 120.118 120.400 0.012 0.000 2.144 177 D HA -0.145 4.495 4.640 0.000 0.000 0.199 177 D C 1.640 177.971 176.300 0.052 0.000 0.984 177 D CA 0.825 54.847 54.000 0.037 0.000 0.834 177 D CB -0.475 40.370 40.800 0.075 0.000 0.955 177 D HN 0.273 nan 8.370 nan 0.000 0.465 178 F N 1.277 121.189 119.950 -0.062 0.000 2.113 178 F HA -0.088 4.439 4.527 -0.000 0.000 0.297 178 F C 2.120 177.864 175.800 -0.094 0.000 1.103 178 F CA 1.035 59.010 58.000 -0.042 0.000 1.248 178 F CB -0.277 38.717 39.000 -0.010 0.000 0.999 178 F HN -0.144 nan 8.300 nan 0.000 0.475 179 I N 0.642 121.109 120.570 -0.170 0.000 2.163 179 I HA -0.333 3.837 4.170 0.000 0.000 0.243 179 I C 2.584 178.563 176.117 -0.230 0.000 1.085 179 I CA 1.849 62.993 61.300 -0.260 0.000 1.347 179 I CB -0.649 37.307 38.000 -0.072 0.000 1.044 179 I HN 0.169 nan 8.210 nan 0.000 0.408 180 K N 1.332 121.659 120.400 -0.122 0.000 2.026 180 K HA -0.252 4.068 4.320 0.000 0.000 0.208 180 K C 1.891 178.410 176.600 -0.134 0.000 1.048 180 K CA 2.092 58.329 56.287 -0.084 0.000 0.929 180 K CB -0.264 32.206 32.500 -0.052 0.000 0.713 180 K HN 0.298 nan 8.250 nan 0.000 0.439 181 N N -0.028 118.569 118.700 -0.173 0.000 2.289 181 N HA -0.159 4.581 4.740 0.000 0.000 0.184 181 N C 1.560 176.919 175.510 -0.252 0.000 1.016 181 N CA 0.620 53.568 53.050 -0.171 0.000 0.872 181 N CB 0.099 38.512 38.487 -0.124 0.000 0.973 181 N HN 0.037 nan 8.380 nan 0.000 0.433 182 K N 1.560 121.705 120.400 -0.424 0.000 2.362 182 K HA -0.053 4.267 4.320 0.000 0.000 0.200 182 K C -0.013 176.432 176.600 -0.258 0.000 1.046 182 K CA 0.399 56.411 56.287 -0.459 0.000 0.952 182 K CB -0.299 31.746 32.500 -0.757 0.000 0.753 182 K HN 0.215 nan 8.250 nan 0.000 0.466 183 N N 0.336 118.930 118.700 -0.177 0.000 2.738 183 N HA -0.203 4.537 4.740 0.000 0.000 0.249 183 N C -1.157 174.304 175.510 -0.082 0.000 1.047 183 N CA 0.032 53.024 53.050 -0.097 0.000 0.707 183 N CB -0.970 37.466 38.487 -0.084 0.000 0.937 183 N HN 0.177 nan 8.380 nan 0.000 0.545 184 I N 1.131 121.650 120.570 -0.085 0.000 2.529 184 I HA 0.190 4.360 4.170 0.000 0.000 0.284 184 I C -1.659 174.487 176.117 0.049 0.000 1.082 184 I CA -1.658 59.551 61.300 -0.152 0.000 1.406 184 I CB 0.627 38.300 38.000 -0.544 0.000 1.405 184 I HN 0.097 nan 8.210 nan 0.000 0.548 185 P HA -0.057 nan 4.420 nan 0.000 0.264 185 P C 0.107 177.482 177.300 0.126 0.000 1.179 185 P CA 0.204 63.342 63.100 0.065 0.000 0.763 185 P CB 0.242 31.986 31.700 0.074 0.000 0.806 186 N N 2.126 120.836 118.700 0.016 0.000 2.550 186 N HA -0.135 4.605 4.740 0.000 0.000 0.186 186 N C 0.702 176.182 175.510 -0.050 0.000 1.110 186 N CA 0.012 53.022 53.050 -0.067 0.000 0.912 186 N CB -0.402 37.998 38.487 -0.143 0.000 0.968 186 N HN 0.350 nan 8.380 nan 0.000 0.448 187 N N 0.451 119.133 118.700 -0.030 0.000 2.235 187 N HA 0.043 4.783 4.740 0.000 0.000 0.209 187 N C -0.778 174.653 175.510 -0.132 0.000 1.122 187 N CA -0.105 52.895 53.050 -0.084 0.000 0.845 187 N CB 0.241 38.703 38.487 -0.041 0.000 1.004 187 N HN 0.340 nan 8.380 nan 0.000 0.499 188 E N 0.137 120.303 120.200 -0.057 0.000 2.207 188 E HA 0.249 4.599 4.350 0.000 0.000 0.270 188 E C -1.125 175.430 176.600 -0.074 0.000 0.927 188 E CA -0.840 55.557 56.400 -0.005 0.000 0.799 188 E CB 1.260 31.103 29.700 0.239 0.000 1.172 188 E HN 0.121 nan 8.360 nan 0.000 0.404 189 Y N 0.605 121.009 120.300 0.174 0.000 2.377 189 Y HA 0.216 4.766 4.550 -0.000 0.000 0.330 189 Y C 0.072 176.067 175.900 0.157 0.000 1.108 189 Y CA -0.385 57.797 58.100 0.137 0.000 1.308 189 Y CB 0.779 39.292 38.460 0.088 0.000 1.216 189 Y HN 0.140 nan 8.280 nan 0.000 0.518 190 V N 6.184 126.221 119.914 0.205 0.000 2.376 190 V HA 0.370 4.491 4.120 0.000 0.000 0.287 190 V C -0.395 175.780 176.094 0.136 0.000 1.015 190 V CA -0.871 61.498 62.300 0.114 0.000 0.834 190 V CB 1.090 32.817 31.823 -0.161 0.000 1.001 190 V HN 0.584 nan 8.190 nan 0.000 0.428 191 L N 5.794 127.102 121.223 0.142 0.000 2.334 191 L HA 0.693 5.033 4.340 0.000 0.000 0.276 191 L C -0.989 175.935 176.870 0.090 0.000 1.014 191 L CA -0.724 54.184 54.840 0.113 0.000 0.815 191 L CB 2.141 44.262 42.059 0.103 0.000 1.268 191 L HN 0.446 nan 8.230 nan 0.000 0.428 192 I N 1.588 122.200 120.570 0.070 0.000 2.436 192 I HA 0.740 4.910 4.170 0.000 0.000 0.289 192 I C 0.306 176.465 176.117 0.071 0.000 1.010 192 I CA -0.002 61.324 61.300 0.043 0.000 1.098 192 I CB 1.944 39.938 38.000 -0.010 0.000 1.266 192 I HN 0.600 nan 8.210 nan 0.000 0.434 193 G N 2.595 111.444 108.800 0.082 0.000 2.690 193 G HA2 0.868 4.829 3.960 0.000 0.000 0.291 193 G HA3 0.868 4.829 3.960 0.000 0.000 0.291 193 G C -0.746 174.221 174.900 0.112 0.000 1.403 193 G CA -0.391 44.776 45.100 0.112 0.000 0.864 193 G HN 1.013 nan 8.290 nan 0.000 0.480 194 G N -0.451 108.426 108.800 0.128 0.000 2.340 194 G HA2 0.349 4.309 3.960 0.000 0.000 0.282 194 G HA3 0.349 4.309 3.960 0.000 0.000 0.282 194 G C -1.762 173.211 174.900 0.122 0.000 1.312 194 G CA -0.232 44.927 45.100 0.098 0.000 0.942 194 G HN 0.843 nan 8.290 nan 0.000 0.495 195 D N 0.105 120.545 120.400 0.068 0.000 2.393 195 D HA 0.481 5.121 4.640 0.000 0.000 0.232 195 D C 1.312 177.756 176.300 0.240 0.000 1.192 195 D CA -0.449 53.608 54.000 0.095 0.000 0.882 195 D CB 1.122 41.844 40.800 -0.131 0.000 1.038 195 D HN 0.234 nan 8.370 nan 0.000 0.499 196 M N 2.492 122.253 119.600 0.268 0.000 2.558 196 M HA 0.091 4.571 4.480 0.000 0.000 0.255 196 M C 0.561 176.961 176.300 0.168 0.000 1.113 196 M CA 0.168 55.596 55.300 0.213 0.000 1.097 196 M CB -0.460 32.261 32.600 0.202 0.000 1.426 196 M HN 0.370 nan 8.290 nan 0.000 0.488 197 N N 0.031 118.847 118.700 0.194 0.000 2.725 197 N HA -0.141 4.599 4.740 0.000 0.000 0.249 197 N C -1.265 174.309 175.510 0.107 0.000 1.103 197 N CA 0.446 53.566 53.050 0.116 0.000 0.707 197 N CB -1.261 37.259 38.487 0.055 0.000 1.043 197 N HN 0.174 nan 8.380 nan 0.000 0.553 198 V N 1.142 121.176 119.914 0.199 0.000 2.409 198 V HA 0.280 4.400 4.120 0.000 0.000 0.291 198 V C 0.368 176.657 176.094 0.325 0.000 1.020 198 V CA -0.917 61.496 62.300 0.190 0.000 0.848 198 V CB 1.960 33.846 31.823 0.104 0.000 0.990 198 V HN 0.144 nan 8.190 nan 0.000 0.430 199 N N 3.803 122.636 118.700 0.222 0.000 2.422 199 N HA 0.216 4.956 4.740 0.000 0.000 0.264 199 N C 0.713 176.316 175.510 0.156 0.000 1.063 199 N CA -0.055 53.116 53.050 0.203 0.000 0.959 199 N CB 1.371 39.920 38.487 0.103 0.000 1.087 199 N HN 0.688 nan 8.380 nan 0.000 0.483 200 K N 3.719 124.175 120.400 0.093 0.000 2.262 200 K HA 0.210 4.530 4.320 0.000 0.000 0.200 200 K C 0.235 176.626 176.600 -0.349 0.000 1.049 200 K CA 0.162 56.214 56.287 -0.391 0.000 0.979 200 K CB 0.116 32.202 32.500 -0.690 0.000 0.773 200 K HN 0.597 nan 8.250 nan 0.000 0.474 201 I N 3.582 124.063 120.570 -0.148 0.000 2.742 201 I HA -0.168 4.002 4.170 0.000 0.000 0.287 201 I C -0.168 175.891 176.117 -0.097 0.000 1.186 201 I CA 0.407 61.635 61.300 -0.120 0.000 1.417 201 I CB 0.020 38.001 38.000 -0.032 0.000 1.377 201 I HN 0.468 nan 8.210 nan 0.000 0.556 202 N N 4.055 122.689 118.700 -0.110 0.000 2.800 202 N HA -0.213 4.527 4.740 0.000 0.000 0.250 202 N C 0.340 175.814 175.510 -0.060 0.000 1.078 202 N CA 1.237 54.245 53.050 -0.070 0.000 0.804 202 N CB -0.874 37.593 38.487 -0.034 0.000 1.135 202 N HN 0.822 nan 8.380 nan 0.000 0.565 203 A N -0.649 122.108 122.820 -0.104 0.000 2.600 203 A HA 0.172 4.492 4.320 0.000 0.000 0.252 203 A C 1.569 179.130 177.584 -0.038 0.000 1.200 203 A CA 0.494 52.508 52.037 -0.038 0.000 0.981 203 A CB 0.335 19.348 19.000 0.021 0.000 1.207 203 A HN 0.253 nan 8.150 nan 0.000 0.577 204 E N 0.867 120.951 120.200 -0.193 0.000 2.160 204 E HA -0.186 4.165 4.350 0.000 0.000 0.195 204 E C 0.756 177.401 176.600 0.074 0.000 0.991 204 E CA 1.398 57.710 56.400 -0.146 0.000 0.810 204 E CB 0.012 29.576 29.700 -0.227 0.000 0.742 204 E HN 0.563 nan 8.360 nan 0.000 0.466 205 N N 0.612 119.333 118.700 0.036 0.000 2.203 205 N HA -0.030 4.710 4.740 0.000 0.000 0.207 205 N C -0.379 175.165 175.510 0.057 0.000 1.130 205 N CA 0.008 53.086 53.050 0.047 0.000 0.861 205 N CB 0.325 38.822 38.487 0.018 0.000 1.005 205 N HN 0.019 nan 8.380 nan 0.000 0.507 206 N N 1.592 120.340 118.700 0.080 0.000 2.462 206 N HA 0.129 4.869 4.740 0.000 0.000 0.242 206 N C 0.378 175.945 175.510 0.095 0.000 1.010 206 N CA -0.115 52.979 53.050 0.073 0.000 0.939 206 N CB 0.269 38.795 38.487 0.066 0.000 1.127 206 N HN -0.066 nan 8.380 nan 0.000 0.509 207 N N 2.256 120.993 118.700 0.062 0.000 2.609 207 N HA -0.079 4.661 4.740 0.000 0.000 0.190 207 N C -0.423 175.113 175.510 0.045 0.000 1.157 207 N CA 0.757 53.837 53.050 0.050 0.000 0.918 207 N CB 0.391 38.894 38.487 0.026 0.000 0.978 207 N HN 0.609 nan 8.380 nan 0.000 0.448 208 D N -0.956 119.473 120.400 0.049 0.000 2.398 208 D HA 0.012 4.652 4.640 0.000 0.000 0.210 208 D C 0.439 176.768 176.300 0.049 0.000 1.094 208 D CA -0.049 53.974 54.000 0.038 0.000 0.839 208 D CB 0.375 41.191 40.800 0.028 0.000 0.963 208 D HN 0.083 nan 8.370 nan 0.000 0.506 209 S N -0.117 115.631 115.700 0.080 0.000 2.600 209 S HA 0.037 4.507 4.470 0.000 0.000 0.265 209 S C 1.366 176.022 174.600 0.093 0.000 1.325 209 S CA -0.624 57.636 58.200 0.101 0.000 1.002 209 S CB 1.695 64.992 63.200 0.163 0.000 0.921 209 S HN 0.178 nan 8.310 nan 0.000 0.554 210 E N 0.314 120.565 120.200 0.085 0.000 2.153 210 E HA -0.235 4.115 4.350 0.000 0.000 0.194 210 E C 1.652 178.286 176.600 0.057 0.000 0.988 210 E CA 1.188 57.617 56.400 0.049 0.000 0.811 210 E CB -0.325 29.399 29.700 0.041 0.000 0.746 210 E HN 0.849 nan 8.360 nan 0.000 0.466 211 Y N 0.868 121.178 120.300 0.017 0.000 2.097 211 Y HA -0.246 4.304 4.550 -0.001 0.000 0.282 211 Y C 2.105 178.075 175.900 0.117 0.000 1.152 211 Y CA 2.069 60.190 58.100 0.035 0.000 1.136 211 Y CB -0.762 37.758 38.460 0.100 0.000 0.975 211 Y HN 0.116 nan 8.280 nan 0.000 0.498 212 A N -0.946 121.884 122.820 0.016 0.000 1.933 212 A HA -0.184 4.136 4.320 0.000 0.000 0.218 212 A C 2.502 180.085 177.584 -0.000 0.000 1.175 212 A CA 1.843 53.874 52.037 -0.010 0.000 0.628 212 A CB -1.373 17.670 19.000 0.071 0.000 0.814 212 A HN 0.528 nan 8.150 nan 0.000 0.444 213 S N -1.063 114.620 115.700 -0.028 0.000 2.419 213 S HA -0.173 4.297 4.470 0.000 0.000 0.233 213 S C 2.016 176.545 174.600 -0.119 0.000 1.016 213 S CA 1.545 59.715 58.200 -0.049 0.000 0.974 213 S CB -0.489 62.688 63.200 -0.039 0.000 0.786 213 S HN 0.613 nan 8.310 nan 0.000 0.492 214 M N -0.159 119.297 119.600 -0.239 0.000 2.080 214 M HA -0.109 4.371 4.480 0.000 0.000 0.260 214 M C 1.387 177.424 176.300 -0.439 0.000 1.068 214 M CA 1.878 56.934 55.300 -0.407 0.000 1.109 214 M CB -0.317 31.885 32.600 -0.664 0.000 1.342 214 M HN 0.433 nan 8.290 nan 0.000 0.405 215 F N 0.568 120.370 119.950 -0.247 0.000 2.234 215 F HA -0.117 4.410 4.527 -0.001 0.000 0.299 215 F C 2.244 177.968 175.800 -0.126 0.000 1.087 215 F CA 1.333 59.219 58.000 -0.190 0.000 1.340 215 F CB -0.525 38.343 39.000 -0.219 0.000 1.031 215 F HN 0.107 nan 8.300 nan 0.000 0.500 216 K N -0.347 120.079 120.400 0.042 0.000 2.057 216 K HA -0.091 4.229 4.320 0.000 0.000 0.206 216 K C 1.994 178.580 176.600 -0.024 0.000 1.050 216 K CA 1.818 58.110 56.287 0.009 0.000 0.935 216 K CB -0.598 31.900 32.500 -0.003 0.000 0.715 216 K HN 0.147 nan 8.250 nan 0.000 0.439 217 T N 1.753 116.272 114.554 -0.058 0.000 2.777 217 T HA -0.042 4.309 4.350 0.000 0.000 0.266 217 T C 1.704 176.364 174.700 -0.067 0.000 1.040 217 T CA 0.965 63.025 62.100 -0.067 0.000 1.141 217 T CB -0.029 68.784 68.868 -0.092 0.000 0.868 217 T HN 0.100 nan 8.240 nan 0.000 0.444 218 L N 0.697 121.868 121.223 -0.086 0.000 2.558 218 L HA 0.175 4.516 4.340 0.000 0.000 0.225 218 L C 0.200 177.057 176.870 -0.022 0.000 1.128 218 L CA -0.051 54.746 54.840 -0.072 0.000 0.868 218 L CB -0.373 41.618 42.059 -0.113 0.000 1.006 218 L HN 0.234 nan 8.230 nan 0.000 0.454 219 N N 0.332 119.030 118.700 -0.004 0.000 2.738 219 N HA -0.154 4.586 4.740 0.000 0.000 0.249 219 N C -0.199 175.341 175.510 0.050 0.000 1.047 219 N CA 0.927 53.989 53.050 0.019 0.000 0.707 219 N CB -1.122 37.368 38.487 0.005 0.000 0.937 219 N HN 0.400 nan 8.380 nan 0.000 0.545 220 A N -0.353 122.522 122.820 0.093 0.000 2.350 220 A HA 0.807 5.127 4.320 0.000 0.000 0.318 220 A C 0.527 178.237 177.584 0.209 0.000 1.132 220 A CA -0.074 52.051 52.037 0.147 0.000 0.811 220 A CB 1.175 20.259 19.000 0.139 0.000 1.313 220 A HN 0.368 nan 8.150 nan 0.000 0.454 221 S N -0.236 115.550 115.700 0.143 0.000 2.646 221 S HA 0.593 5.063 4.470 0.000 0.000 0.276 221 S C -0.230 174.340 174.600 -0.050 0.000 1.222 221 S CA -0.618 57.592 58.200 0.016 0.000 1.014 221 S CB 1.159 64.357 63.200 -0.004 0.000 0.991 221 S HN 0.761 nan 8.310 nan 0.000 0.533 222 V N 3.875 123.581 119.914 -0.348 0.000 2.461 222 V HA 0.399 4.519 4.120 0.000 0.000 0.275 222 V C -1.536 174.396 176.094 -0.271 0.000 1.047 222 V CA -1.356 60.642 62.300 -0.503 0.000 0.955 222 V CB 0.547 31.990 31.823 -0.632 0.000 0.988 222 V HN 0.870 nan 8.190 nan 0.000 0.471 223 P HA 0.289 nan 4.420 nan 0.000 0.278 223 P C -0.518 176.403 177.300 -0.632 0.000 1.258 223 P CA -0.455 62.410 63.100 -0.393 0.000 0.811 223 P CB 1.116 32.642 31.700 -0.291 0.000 1.063 224 S N 0.384 115.795 115.700 -0.481 0.000 2.523 224 S HA 0.310 4.780 4.470 0.000 0.000 0.275 224 S C -0.587 173.812 174.600 -0.335 0.000 1.281 224 S CA -0.437 57.563 58.200 -0.332 0.000 1.050 224 S CB -0.354 62.733 63.200 -0.188 0.000 0.937 224 S HN 0.310 nan 8.310 nan 0.000 0.492 225 Y N 1.861 122.177 120.300 0.027 0.000 2.330 225 Y HA 0.554 5.103 4.550 -0.000 0.000 0.336 225 Y C 1.197 177.132 175.900 0.057 0.000 1.036 225 Y CA -0.440 57.689 58.100 0.049 0.000 1.125 225 Y CB 1.839 40.292 38.460 -0.010 0.000 1.194 225 Y HN 0.954 nan 8.280 nan 0.000 0.469 226 T N -0.536 114.159 114.554 0.235 0.000 2.838 226 T HA 0.858 5.208 4.350 0.000 0.000 0.292 226 T C 0.251 175.049 174.700 0.163 0.000 1.113 226 T CA -0.317 61.883 62.100 0.165 0.000 1.008 226 T CB 1.565 70.512 68.868 0.133 0.000 1.259 226 T HN 1.284 nan 8.240 nan 0.000 0.520 227 G N 0.964 109.837 108.800 0.121 0.000 2.542 227 G HA2 -0.100 3.860 3.960 0.000 0.000 0.235 227 G HA3 -0.100 3.860 3.960 0.000 0.000 0.235 227 G C -0.312 174.672 174.900 0.139 0.000 1.286 227 G CA 0.287 45.454 45.100 0.112 0.000 0.904 227 G HN 1.405 nan 8.290 nan 0.000 0.577 228 H N 0.662 119.740 119.070 0.013 0.000 2.836 228 H HA 0.423 4.979 4.556 0.001 0.000 0.368 228 H C 2.159 177.546 175.328 0.098 0.000 1.164 228 H CA 1.554 57.608 56.048 0.010 0.000 1.425 228 H CB 0.800 30.515 29.762 -0.079 0.000 1.414 228 H HN 0.904 nan 8.280 nan 0.000 0.614 229 T N 0.691 114.931 114.554 -0.524 0.000 3.129 229 T HA 0.515 4.865 4.350 0.000 0.000 0.251 229 T C 0.345 174.966 174.700 -0.132 0.000 1.117 229 T CA 0.126 62.065 62.100 -0.267 0.000 1.034 229 T CB -0.074 68.644 68.868 -0.250 0.000 0.968 229 T HN 0.624 nan 8.240 nan 0.000 0.526 230 A N 0.759 123.433 122.820 -0.244 0.000 2.594 230 A HA 0.650 4.970 4.320 0.000 0.000 0.295 230 A C 0.777 178.391 177.584 0.050 0.000 1.071 230 A CA -0.203 51.824 52.037 -0.016 0.000 0.685 230 A CB 1.100 20.094 19.000 -0.010 0.000 1.285 230 A HN 0.225 nan 8.150 nan 0.000 0.405 231 T N -3.175 111.294 114.554 -0.142 0.000 3.014 231 T HA 0.191 4.541 4.350 0.000 0.000 0.250 231 T C -0.045 174.603 174.700 -0.087 0.000 1.060 231 T CA 0.566 62.617 62.100 -0.081 0.000 1.040 231 T CB -0.036 68.666 68.868 -0.277 0.000 0.971 231 T HN 0.870 nan 8.240 nan 0.000 0.497 232 W N 2.403 123.504 121.300 -0.331 0.000 2.521 232 W HA 0.623 5.283 4.660 -0.000 0.000 0.310 232 W C -2.183 174.173 176.519 -0.272 0.000 1.000 232 W CA -1.280 55.767 57.345 -0.497 0.000 1.353 232 W CB 1.224 30.316 29.460 -0.614 0.000 1.276 232 W HN -0.046 nan 8.180 nan 0.000 0.417 233 D N 3.836 123.850 120.400 -0.642 0.000 2.473 233 D HA 0.378 5.018 4.640 0.000 0.000 0.253 233 D C 0.680 176.679 176.300 -0.502 0.000 1.233 233 D CA -0.011 53.729 54.000 -0.433 0.000 0.908 233 D CB 1.760 42.571 40.800 0.018 0.000 1.170 233 D HN 0.375 nan 8.370 nan 0.000 0.558 234 A N 2.480 124.941 122.820 -0.597 0.000 2.209 234 A HA -0.040 4.280 4.320 0.000 0.000 0.212 234 A C 1.774 179.253 177.584 -0.173 0.000 1.158 234 A CA 1.530 53.330 52.037 -0.395 0.000 0.742 234 A CB -0.461 18.322 19.000 -0.362 0.000 0.790 234 A HN 0.580 nan 8.150 nan 0.000 0.472 235 T N -4.097 110.385 114.554 -0.121 0.000 3.100 235 T HA 0.022 4.372 4.350 0.000 0.000 0.253 235 T C 1.255 175.953 174.700 -0.003 0.000 1.118 235 T CA 1.649 63.727 62.100 -0.037 0.000 1.058 235 T CB -0.236 68.629 68.868 -0.005 0.000 0.953 235 T HN 0.567 nan 8.240 nan 0.000 0.515 236 T N -2.612 111.942 114.554 0.001 0.000 3.028 236 T HA 0.267 4.617 4.350 0.000 0.000 0.262 236 T C 0.289 175.029 174.700 0.066 0.000 0.916 236 T CA -0.516 61.609 62.100 0.042 0.000 0.873 236 T CB -0.162 68.740 68.868 0.057 0.000 1.232 236 T HN 0.275 nan 8.240 nan 0.000 0.529 237 N N 2.115 120.799 118.700 -0.027 0.000 2.425 237 N HA 0.238 4.978 4.740 0.000 0.000 0.268 237 N C 1.329 176.823 175.510 -0.026 0.000 0.991 237 N CA 0.486 53.489 53.050 -0.077 0.000 0.931 237 N CB 2.188 40.436 38.487 -0.399 0.000 1.130 237 N HN 0.341 nan 8.380 nan 0.000 0.493 238 S N 4.044 119.791 115.700 0.078 0.000 2.399 238 S HA -0.085 4.385 4.470 0.000 0.000 0.231 238 S C 1.891 176.708 174.600 0.361 0.000 1.022 238 S CA 0.614 58.926 58.200 0.187 0.000 0.983 238 S CB -0.221 63.100 63.200 0.201 0.000 0.803 238 S HN 0.658 nan 8.310 nan 0.000 0.480 239 I N 1.998 122.711 120.570 0.239 0.000 2.277 239 I HA -0.013 4.157 4.170 0.000 0.000 0.243 239 I C 3.081 179.280 176.117 0.138 0.000 1.094 239 I CA 0.947 62.354 61.300 0.178 0.000 1.393 239 I CB -0.669 37.267 38.000 -0.107 0.000 1.078 239 I HN 0.403 nan 8.210 nan 0.000 0.417 240 A N 0.889 123.665 122.820 -0.074 0.000 1.933 240 A HA -0.256 4.064 4.320 0.000 0.000 0.218 240 A C 2.378 179.933 177.584 -0.048 0.000 1.175 240 A CA 1.827 53.754 52.037 -0.184 0.000 0.628 240 A CB -0.523 18.043 19.000 -0.724 0.000 0.814 240 A HN 0.337 nan 8.150 nan 0.000 0.444 241 K N -1.683 118.713 120.400 -0.006 0.000 2.057 241 K HA -0.221 4.099 4.320 0.000 0.000 0.207 241 K C 1.933 178.617 176.600 0.140 0.000 1.049 241 K CA 1.848 58.162 56.287 0.045 0.000 0.931 241 K CB -0.390 32.146 32.500 0.059 0.000 0.714 241 K HN 0.553 nan 8.250 nan 0.000 0.440 242 Y N 1.542 121.947 120.300 0.175 0.000 2.163 242 Y HA -0.169 4.381 4.550 0.000 0.000 0.288 242 Y C 1.538 177.523 175.900 0.143 0.000 1.136 242 Y CA 2.172 60.397 58.100 0.209 0.000 1.147 242 Y CB -0.471 38.231 38.460 0.403 0.000 0.987 242 Y HN 0.213 nan 8.280 nan 0.000 0.509 243 N N -1.318 117.415 118.700 0.056 0.000 2.106 243 N HA -0.126 4.614 4.740 0.000 0.000 0.188 243 N C -0.556 174.678 175.510 -0.459 0.000 1.029 243 N CA 1.121 54.086 53.050 -0.143 0.000 0.848 243 N CB -0.101 38.569 38.487 0.304 0.000 1.007 243 N HN 0.167 nan 8.380 nan 0.000 0.423 244 F N -0.262 119.717 119.950 0.048 0.000 2.710 244 F HA 0.320 4.847 4.527 0.001 0.000 0.345 244 F C -1.886 173.897 175.800 -0.029 0.000 1.362 244 F CA -1.827 56.210 58.000 0.061 0.000 1.175 244 F CB 1.586 40.742 39.000 0.261 0.000 1.561 244 F HN -0.096 nan 8.300 nan 0.000 0.593 245 P HA -0.172 nan 4.420 nan 0.000 0.218 245 P C 0.361 177.681 177.300 0.033 0.000 1.148 245 P CA 1.641 64.755 63.100 0.025 0.000 0.822 245 P CB 0.494 32.198 31.700 0.007 0.000 0.784 246 D N -0.805 119.638 120.400 0.071 0.000 2.368 246 D HA 0.100 4.740 4.640 0.000 0.000 0.218 246 D C 0.155 176.512 176.300 0.095 0.000 1.112 246 D CA 0.195 54.235 54.000 0.067 0.000 0.834 246 D CB 0.227 41.064 40.800 0.062 0.000 0.953 246 D HN 0.091 nan 8.370 nan 0.000 0.505 247 S N 2.024 117.804 115.700 0.133 0.000 2.513 247 S HA 0.329 4.799 4.470 0.000 0.000 0.276 247 S C -2.210 172.430 174.600 0.066 0.000 1.254 247 S CA -0.993 57.302 58.200 0.159 0.000 1.053 247 S CB 1.550 64.946 63.200 0.326 0.000 0.958 247 S HN -0.014 nan 8.310 nan 0.000 0.491 248 P HA 0.191 nan 4.420 nan 0.000 0.269 248 P C -0.658 176.676 177.300 0.058 0.000 1.209 248 P CA -0.236 62.892 63.100 0.047 0.000 0.776 248 P CB 0.356 32.088 31.700 0.053 0.000 0.876 249 A N 2.773 125.595 122.820 0.003 0.000 2.520 249 A HA 0.114 4.434 4.320 0.000 0.000 0.235 249 A C 0.224 177.871 177.584 0.104 0.000 1.065 249 A CA 0.383 52.422 52.037 0.003 0.000 0.764 249 A CB -0.186 18.807 19.000 -0.012 0.000 1.002 249 A HN 0.578 nan 8.150 nan 0.000 0.502 250 E N -0.808 119.503 120.200 0.185 0.000 2.336 250 E HA 0.414 4.764 4.350 0.000 0.000 0.267 250 E C -1.892 174.787 176.600 0.133 0.000 0.906 250 E CA -0.463 56.044 56.400 0.178 0.000 0.781 250 E CB 2.191 32.018 29.700 0.212 0.000 1.261 250 E HN 0.624 nan 8.360 nan 0.000 0.436 251 Y N 2.442 122.740 120.300 -0.003 0.000 2.464 251 Y HA 0.303 4.853 4.550 0.001 0.000 0.326 251 Y C -0.149 175.720 175.900 -0.053 0.000 0.969 251 Y CA -0.157 57.898 58.100 -0.075 0.000 1.270 251 Y CB 0.326 38.688 38.460 -0.163 0.000 1.103 251 Y HN 0.445 nan 8.280 nan 0.000 0.491 252 L N 3.420 124.571 121.223 -0.119 0.000 2.920 252 L HA 0.365 4.705 4.340 0.000 0.000 0.257 252 L C -0.687 176.174 176.870 -0.014 0.000 1.150 252 L CA -0.012 54.869 54.840 0.068 0.000 0.959 252 L CB 0.566 42.703 42.059 0.131 0.000 1.321 252 L HN 0.475 nan 8.230 nan 0.000 0.555 253 D N -0.441 119.748 120.400 -0.351 0.000 2.192 253 D HA 0.567 5.207 4.640 0.000 0.000 0.246 253 D C -1.158 174.917 176.300 -0.376 0.000 1.042 253 D CA 0.028 53.913 54.000 -0.192 0.000 0.847 253 D CB 1.374 42.118 40.800 -0.093 0.000 1.186 253 D HN -0.138 nan 8.370 nan 0.000 0.461 254 Y N 0.337 120.740 120.300 0.171 0.000 2.625 254 Y HA 0.589 5.139 4.550 0.001 0.000 0.338 254 Y C -0.637 175.353 175.900 0.150 0.000 1.123 254 Y CA -1.118 57.121 58.100 0.233 0.000 1.046 254 Y CB 1.596 40.213 38.460 0.261 0.000 1.299 254 Y HN 0.180 nan 8.280 nan 0.000 0.464 255 I N 4.086 124.854 120.570 0.331 0.000 2.531 255 I HA 0.441 4.611 4.170 0.000 0.000 0.283 255 I C -1.111 175.118 176.117 0.187 0.000 1.083 255 I CA -0.420 60.998 61.300 0.197 0.000 1.071 255 I CB 1.125 39.206 38.000 0.134 0.000 1.210 255 I HN 0.509 nan 8.210 nan 0.000 0.450 256 I N 2.184 122.850 120.570 0.160 0.000 2.892 256 I HA 0.976 5.146 4.170 0.000 0.000 0.306 256 I C -0.480 175.708 176.117 0.118 0.000 1.078 256 I CA -0.808 60.585 61.300 0.154 0.000 1.032 256 I CB 2.258 40.377 38.000 0.197 0.000 1.229 256 I HN 0.456 nan 8.210 nan 0.000 0.435 257 A N 2.634 125.527 122.820 0.122 0.000 2.312 257 A HA 0.594 4.914 4.320 0.000 0.000 0.326 257 A C -0.064 177.594 177.584 0.125 0.000 1.172 257 A CA -0.536 51.580 52.037 0.131 0.000 0.821 257 A CB 1.265 20.358 19.000 0.155 0.000 1.166 257 A HN 0.803 nan 8.150 nan 0.000 0.493 258 S N 0.745 116.522 115.700 0.129 0.000 2.531 258 S HA 0.137 4.607 4.470 0.000 0.000 0.279 258 S C 0.916 175.592 174.600 0.128 0.000 1.305 258 S CA -0.222 58.058 58.200 0.133 0.000 1.058 258 S CB 0.298 63.610 63.200 0.187 0.000 0.899 258 S HN 0.628 nan 8.310 nan 0.000 0.493 259 K N 2.615 123.062 120.400 0.079 0.000 2.366 259 K HA 0.012 4.332 4.320 0.000 0.000 0.198 259 K C 0.543 177.135 176.600 -0.013 0.000 1.044 259 K CA 0.637 56.945 56.287 0.036 0.000 0.973 259 K CB 0.065 32.575 32.500 0.017 0.000 0.767 259 K HN 0.614 nan 8.250 nan 0.000 0.475 260 D N 0.084 120.468 120.400 -0.027 0.000 2.363 260 D HA -0.008 4.632 4.640 0.000 0.000 0.226 260 D C 0.396 176.379 176.300 -0.527 0.000 1.020 260 D CA 0.905 54.773 54.000 -0.220 0.000 0.892 260 D CB 0.252 40.917 40.800 -0.225 0.000 0.900 260 D HN 0.297 nan 8.370 nan 0.000 0.531 261 H N -0.693 118.342 119.070 -0.058 0.000 3.971 261 H HA 0.564 5.121 4.556 0.000 0.000 0.370 261 H C -0.243 175.008 175.328 -0.127 0.000 1.647 261 H CA -0.724 55.269 56.048 -0.091 0.000 1.211 261 H CB 0.137 29.847 29.762 -0.088 0.000 1.343 261 H HN -0.178 nan 8.280 nan 0.000 0.748 262 A N 0.811 123.569 122.820 -0.102 0.000 2.515 262 A HA 0.112 4.432 4.320 0.000 0.000 0.263 262 A C -0.565 176.942 177.584 -0.129 0.000 1.096 262 A CA -0.090 51.727 52.037 -0.366 0.000 0.769 262 A CB -1.033 17.256 19.000 -1.184 0.000 1.040 262 A HN 0.565 nan 8.150 nan 0.000 0.505 263 N N 3.581 122.281 118.700 -0.001 0.000 2.406 263 N HA 0.425 5.165 4.740 0.000 0.000 0.251 263 N C -2.731 172.916 175.510 0.229 0.000 1.069 263 N CA -0.878 52.238 53.050 0.111 0.000 0.947 263 N CB 0.652 39.171 38.487 0.054 0.000 1.111 263 N HN 0.404 nan 8.380 nan 0.000 0.497 264 P HA 0.026 nan 4.420 nan 0.000 0.268 264 P C 0.474 177.862 177.300 0.147 0.000 1.204 264 P CA -0.148 63.107 63.100 0.258 0.000 0.768 264 P CB 0.704 32.471 31.700 0.113 0.000 0.842 265 S N 1.897 117.686 115.700 0.149 0.000 2.453 265 S HA -0.084 4.386 4.470 0.000 0.000 0.231 265 S C 0.226 174.931 174.600 0.175 0.000 1.005 265 S CA 0.671 58.949 58.200 0.130 0.000 0.949 265 S CB -0.545 62.725 63.200 0.117 0.000 0.774 265 S HN 0.568 nan 8.310 nan 0.000 0.510 266 Y N -0.352 119.955 120.300 0.012 0.000 2.442 266 Y HA 0.659 5.209 4.550 0.000 0.000 0.330 266 Y C -1.648 174.242 175.900 -0.016 0.000 1.100 266 Y CA -1.438 56.658 58.100 -0.006 0.000 1.034 266 Y CB 1.476 39.930 38.460 -0.010 0.000 1.285 266 Y HN 0.211 nan 8.280 nan 0.000 0.440 267 I N 6.113 126.274 120.570 -0.683 0.000 2.586 267 I HA 0.418 4.588 4.170 0.000 0.000 0.288 267 I C -1.777 173.948 176.117 -0.653 0.000 1.147 267 I CA -0.285 60.725 61.300 -0.483 0.000 1.047 267 I CB 1.423 39.302 38.000 -0.200 0.000 1.244 267 I HN 0.817 nan 8.210 nan 0.000 0.429 268 E N 6.571 126.486 120.200 -0.475 0.000 2.207 268 E HA 0.440 4.790 4.350 0.000 0.000 0.270 268 E C -1.309 175.240 176.600 -0.085 0.000 0.927 268 E CA -0.772 55.456 56.400 -0.287 0.000 0.799 268 E CB 1.755 31.410 29.700 -0.075 0.000 1.172 268 E HN 0.676 nan 8.360 nan 0.000 0.404 269 N N 3.452 122.135 118.700 -0.029 0.000 2.524 269 N HA 0.160 4.900 4.740 0.000 0.000 0.261 269 N C -1.330 174.287 175.510 0.179 0.000 0.998 269 N CA -0.404 52.712 53.050 0.111 0.000 0.915 269 N CB 1.499 40.124 38.487 0.230 0.000 1.187 269 N HN 0.262 nan 8.380 nan 0.000 0.507 270 K N 2.844 123.327 120.400 0.139 0.000 2.265 270 K HA 0.336 4.656 4.320 0.000 0.000 0.267 270 K C -0.934 175.731 176.600 0.107 0.000 0.994 270 K CA -0.525 55.842 56.287 0.134 0.000 0.860 270 K CB 1.196 33.755 32.500 0.098 0.000 1.099 270 K HN 0.136 nan 8.250 nan 0.000 0.448 271 V N 6.465 126.452 119.914 0.121 0.000 2.432 271 V HA 0.239 4.359 4.120 0.000 0.000 0.271 271 V C 0.205 176.297 176.094 -0.004 0.000 1.046 271 V CA -0.616 61.719 62.300 0.060 0.000 0.945 271 V CB 0.692 32.571 31.823 0.094 0.000 0.992 271 V HN 0.691 nan 8.190 nan 0.000 0.471 272 L N 4.702 125.871 121.223 -0.090 0.000 2.375 272 L HA 0.543 4.883 4.340 0.000 0.000 0.268 272 L C 0.326 176.941 176.870 -0.425 0.000 1.058 272 L CA -0.477 54.255 54.840 -0.181 0.000 0.803 272 L CB 1.006 42.976 42.059 -0.147 0.000 1.212 272 L HN 0.575 nan 8.230 nan 0.000 0.451 273 Q N 2.031 121.537 119.800 -0.490 0.000 2.831 273 Q HA 0.269 4.609 4.340 0.000 0.000 0.366 273 Q C -2.358 173.433 176.000 -0.348 0.000 0.899 273 Q CA -1.553 53.760 55.803 -0.816 0.000 0.987 273 Q CB 0.989 29.195 28.738 -0.886 0.000 1.382 273 Q HN 0.385 nan 8.270 nan 0.000 0.403 274 P HA 0.146 nan 4.420 nan 0.000 0.275 274 P C -0.591 176.824 177.300 0.192 0.000 1.227 274 P CA -0.258 62.859 63.100 0.027 0.000 0.781 274 P CB 1.182 32.852 31.700 -0.049 0.000 0.906 275 K N 1.330 121.842 120.400 0.187 0.000 2.164 275 K HA 0.387 4.707 4.320 0.000 0.000 0.258 275 K C 0.523 177.135 176.600 0.019 0.000 0.951 275 K CA -0.494 55.853 56.287 0.101 0.000 0.844 275 K CB 1.968 34.501 32.500 0.055 0.000 1.099 275 K HN 0.606 nan 8.250 nan 0.000 0.435 276 S N 1.630 117.135 115.700 -0.325 0.000 2.693 276 S HA 0.604 5.074 4.470 0.000 0.000 0.276 276 S C -2.461 172.102 174.600 -0.062 0.000 1.192 276 S CA -1.313 56.565 58.200 -0.537 0.000 0.994 276 S CB 1.016 63.623 63.200 -0.989 0.000 1.012 276 S HN 0.200 nan 8.310 nan 0.000 0.550 277 P HA 0.173 nan 4.420 nan 0.000 0.272 277 P C -0.679 176.724 177.300 0.172 0.000 1.223 277 P CA -0.342 62.822 63.100 0.108 0.000 0.784 277 P CB 0.269 32.045 31.700 0.127 0.000 0.923 278 Q N 2.895 122.764 119.800 0.115 0.000 2.330 278 Q HA 0.119 4.459 4.340 0.000 0.000 0.279 278 Q C -0.967 175.156 176.000 0.205 0.000 1.024 278 Q CA 0.149 56.000 55.803 0.080 0.000 0.900 278 Q CB 0.364 29.107 28.738 0.007 0.000 1.221 278 Q HN 0.476 nan 8.270 nan 0.000 0.396 279 W N 2.262 123.609 121.300 0.077 0.000 3.033 279 W HA 0.588 5.248 4.660 -0.000 0.000 0.336 279 W C -1.546 175.056 176.519 0.139 0.000 1.173 279 W CA -0.920 56.484 57.345 0.099 0.000 1.185 279 W CB 0.499 30.025 29.460 0.110 0.000 1.425 279 W HN 0.708 nan 8.180 nan 0.000 0.536 280 T N -0.219 114.515 114.554 0.301 0.000 2.906 280 T HA 0.754 5.104 4.350 0.000 0.000 0.295 280 T C -0.636 174.235 174.700 0.285 0.000 1.061 280 T CA -0.570 61.625 62.100 0.160 0.000 1.000 280 T CB 1.712 70.610 68.868 0.049 0.000 1.103 280 T HN 1.102 nan 8.240 nan 0.000 0.486 281 V N -1.519 118.537 119.914 0.237 0.000 3.159 281 V HA 0.917 5.038 4.120 0.000 0.000 0.308 281 V C -0.703 175.476 176.094 0.142 0.000 1.190 281 V CA -0.922 61.505 62.300 0.211 0.000 1.037 281 V CB 1.709 33.689 31.823 0.262 0.000 1.060 281 V HN 1.087 nan 8.190 nan 0.000 0.437 282 T N 1.809 116.407 114.554 0.074 0.000 2.824 282 T HA 0.695 5.045 4.350 0.000 0.000 0.282 282 T C -0.431 174.277 174.700 0.013 0.000 0.993 282 T CA -0.341 61.788 62.100 0.048 0.000 0.967 282 T CB 1.468 70.312 68.868 -0.041 0.000 0.960 282 T HN 0.885 nan 8.240 nan 0.000 0.441 283 S N 1.778 117.563 115.700 0.142 0.000 2.647 283 S HA 0.371 4.841 4.470 0.000 0.000 0.300 283 S C -1.019 173.734 174.600 0.254 0.000 1.129 283 S CA -0.918 57.333 58.200 0.085 0.000 1.029 283 S CB 0.449 63.710 63.200 0.103 0.000 1.007 283 S HN 0.904 nan 8.310 nan 0.000 0.484 284 W N 3.474 124.828 121.300 0.090 0.000 6.880 284 W HA -0.273 4.387 4.660 0.000 0.000 0.423 284 W C -0.214 176.553 176.519 0.413 0.000 1.695 284 W CA 0.153 57.640 57.345 0.237 0.000 1.126 284 W CB -2.018 27.590 29.460 0.246 0.000 2.925 284 W HN 0.883 nan 8.180 nan 0.000 1.530 285 F N -2.543 117.482 119.950 0.124 0.000 2.973 285 F HA -0.338 4.189 4.527 -0.000 0.000 0.299 285 F C 1.175 176.997 175.800 0.037 0.000 0.737 285 F CA 1.588 59.632 58.000 0.073 0.000 1.151 285 F CB -1.753 37.303 39.000 0.095 0.000 1.440 285 F HN 0.341 nan 8.300 nan 0.000 0.367 286 Q N 0.036 119.935 119.800 0.164 0.000 2.356 286 Q HA 0.482 4.822 4.340 0.000 0.000 0.270 286 Q C -0.244 175.634 176.000 -0.205 0.000 1.058 286 Q CA -1.096 54.680 55.803 -0.045 0.000 0.802 286 Q CB 2.964 31.648 28.738 -0.090 0.000 1.303 286 Q HN 0.205 nan 8.270 nan 0.000 0.444 287 K N 1.994 122.211 120.400 -0.305 0.000 2.143 287 K HA 0.390 4.710 4.320 0.000 0.000 0.272 287 K C -1.517 174.761 176.600 -0.537 0.000 1.001 287 K CA -0.252 55.877 56.287 -0.263 0.000 0.915 287 K CB 0.699 33.108 32.500 -0.151 0.000 1.047 287 K HN 0.503 nan 8.250 nan 0.000 0.458 288 Y N 0.841 121.051 120.300 -0.149 0.000 2.391 288 Y HA 0.276 4.826 4.550 0.000 0.000 0.341 288 Y C -0.231 175.428 175.900 -0.402 0.000 0.965 288 Y CA -0.761 57.160 58.100 -0.298 0.000 1.067 288 Y CB 2.553 40.843 38.460 -0.283 0.000 1.199 288 Y HN 0.452 nan 8.280 nan 0.000 0.450 289 T N 3.338 117.600 114.554 -0.486 0.000 2.823 289 T HA 0.601 4.951 4.350 0.000 0.000 0.279 289 T C -1.311 172.838 174.700 -0.918 0.000 0.998 289 T CA -0.735 61.051 62.100 -0.524 0.000 0.994 289 T CB 0.545 69.221 68.868 -0.320 0.000 0.960 289 T HN 0.383 nan 8.240 nan 0.000 0.448 290 Y N 1.597 121.474 120.300 -0.705 0.000 2.609 290 Y HA 0.481 5.031 4.550 0.000 0.000 0.342 290 Y C 0.701 176.210 175.900 -0.651 0.000 1.058 290 Y CA -1.210 56.445 58.100 -0.742 0.000 1.055 290 Y CB 1.598 39.382 38.460 -1.126 0.000 1.292 290 Y HN 0.648 nan 8.280 nan 0.000 0.476 291 N N -0.397 118.248 118.700 -0.092 0.000 2.475 291 N HA 0.140 4.880 4.740 0.000 0.000 0.272 291 N C -1.503 174.065 175.510 0.098 0.000 1.482 291 N CA -0.171 52.885 53.050 0.009 0.000 0.863 291 N CB 0.521 38.999 38.487 -0.016 0.000 1.400 291 N HN 0.587 nan 8.380 nan 0.000 0.489 292 D N -0.071 120.483 120.400 0.256 0.000 2.527 292 D HA 0.229 4.869 4.640 0.000 0.000 0.233 292 D C 0.164 176.647 176.300 0.306 0.000 1.063 292 D CA -0.440 53.694 54.000 0.222 0.000 0.880 292 D CB 1.674 42.607 40.800 0.222 0.000 1.457 292 D HN -0.026 nan 8.370 nan 0.000 0.475 293 Y N 0.361 120.849 120.300 0.314 0.000 2.457 293 Y HA 0.025 4.574 4.550 -0.000 0.000 0.292 293 Y C 1.483 177.457 175.900 0.123 0.000 1.125 293 Y CA 0.447 58.681 58.100 0.224 0.000 1.254 293 Y CB 0.597 39.223 38.460 0.277 0.000 1.012 293 Y HN 0.192 nan 8.280 nan 0.000 0.555 294 S N -1.165 114.701 115.700 0.276 0.000 2.636 294 S HA 0.099 4.569 4.470 0.000 0.000 0.266 294 S C -0.438 174.175 174.600 0.020 0.000 1.147 294 S CA -0.339 57.933 58.200 0.119 0.000 0.815 294 S CB 0.588 63.794 63.200 0.009 0.000 1.119 294 S HN 0.291 nan 8.310 nan 0.000 0.470 295 D N 0.340 120.654 120.400 -0.143 0.000 2.347 295 D HA 0.028 4.668 4.640 0.000 0.000 0.213 295 D C 0.287 176.479 176.300 -0.179 0.000 0.985 295 D CA 0.721 54.579 54.000 -0.235 0.000 0.879 295 D CB -0.341 40.230 40.800 -0.381 0.000 0.919 295 D HN 0.556 nan 8.370 nan 0.000 0.526 296 H N -0.715 118.300 119.070 -0.092 0.000 2.533 296 H HA 0.268 4.824 4.556 -0.000 0.000 0.343 296 H C -0.616 174.723 175.328 0.018 0.000 1.160 296 H CA -0.642 55.387 56.048 -0.031 0.000 1.218 296 H CB 1.330 31.133 29.762 0.067 0.000 1.566 296 H HN -0.007 nan 8.280 nan 0.000 0.522 297 Y N 1.877 122.265 120.300 0.147 0.000 2.376 297 Y HA 0.180 4.729 4.550 -0.000 0.000 0.325 297 Y C -1.751 174.039 175.900 -0.183 0.000 1.199 297 Y CA -2.114 55.960 58.100 -0.043 0.000 1.206 297 Y CB 1.379 39.793 38.460 -0.078 0.000 1.229 297 Y HN 0.439 nan 8.280 nan 0.000 0.480 298 P HA 0.141 nan 4.420 nan 0.000 0.281 298 P C -1.126 176.089 177.300 -0.142 0.000 1.249 298 P CA -0.215 62.616 63.100 -0.448 0.000 0.810 298 P CB 1.920 33.162 31.700 -0.763 0.000 1.008 299 V N 2.367 122.249 119.914 -0.053 0.000 2.448 299 V HA 0.288 4.408 4.120 0.000 0.000 0.295 299 V C 0.356 176.471 176.094 0.035 0.000 1.025 299 V CA -0.461 61.842 62.300 0.005 0.000 0.859 299 V CB 1.244 33.080 31.823 0.022 0.000 0.988 299 V HN 0.584 nan 8.190 nan 0.000 0.431 300 E N 3.534 123.764 120.200 0.050 0.000 2.113 300 E HA 0.683 5.034 4.350 0.000 0.000 0.273 300 E C -0.483 176.159 176.600 0.069 0.000 0.924 300 E CA -0.531 55.905 56.400 0.061 0.000 0.764 300 E CB 1.472 31.210 29.700 0.064 0.000 1.104 300 E HN 0.837 nan 8.360 nan 0.000 0.406 301 A N 3.656 126.513 122.820 0.063 0.000 2.305 301 A HA 0.521 4.841 4.320 0.000 0.000 0.322 301 A C -0.457 177.155 177.584 0.047 0.000 1.187 301 A CA -0.523 51.545 52.037 0.052 0.000 0.825 301 A CB 1.538 20.568 19.000 0.050 0.000 1.164 301 A HN 0.571 nan 8.150 nan 0.000 0.498 302 T N 2.681 117.262 114.554 0.046 0.000 2.786 302 T HA 0.548 4.898 4.350 0.000 0.000 0.283 302 T C -0.731 173.995 174.700 0.043 0.000 0.992 302 T CA 0.101 62.245 62.100 0.073 0.000 0.954 302 T CB 0.274 69.233 68.868 0.152 0.000 0.934 302 T HN 0.379 nan 8.240 nan 0.000 0.440 303 I N 2.458 123.032 120.570 0.006 0.000 2.418 303 I HA 0.362 4.532 4.170 0.000 0.000 0.287 303 I C 0.418 176.496 176.117 -0.065 0.000 1.008 303 I CA -0.435 60.832 61.300 -0.055 0.000 1.104 303 I CB 1.958 39.873 38.000 -0.140 0.000 1.264 303 I HN 0.480 nan 8.210 nan 0.000 0.438 304 S N 7.298 123.007 115.700 0.015 0.000 2.474 304 S HA 0.638 5.108 4.470 0.000 0.000 0.276 304 S C -0.068 174.465 174.600 -0.111 0.000 1.227 304 S CA -0.392 57.813 58.200 0.007 0.000 1.050 304 S CB 0.139 63.410 63.200 0.119 0.000 0.939 304 S HN 0.495 nan 8.310 nan 0.000 0.490 305 M N 0.000 119.507 119.600 -0.154 0.000 2.572 305 M HA 0.000 4.480 4.480 0.000 0.000 0.227 305 M CA 0.000 55.200 55.300 -0.167 0.000 0.988 305 M CB 0.000 32.414 32.600 -0.311 0.000 1.302 305 M HN 0.000 nan 8.290 nan 0.000 0.411