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 1v3u_1_A DATA FIRST_RESID -1 DATA SEQUENCE FXMVKAKSWT LKKXXXXXPT QSDFELKTVE LPPLKNGEVL LEALFLSVDP DATA SEQUENCE YMRIASKRLK EGAVMMGQQV ARVVESKNSA FPAGSIVLAQ SGWTTHFISD DATA SEQUENCE GKGLEKLLXX WPDKLPLSLA LGTIGMPGLT AYFGLLEVCG VKGGETVLVS DATA SEQUENCE AAAGAVGSVV GQIAKLKGCK VVGAAGSDEK IAYLKQIGFD AAFNYKTVNS DATA SEQUENCE LEEALKKASP DGYDCYFDNV GGEFLNTVLS QMKDFGKIAI CGAISXXXXX DATA SEQUENCE XXLPPGPSPE SIIYKQLRIE GFIVYRWQGD VREKALRDLM KWVLEGKIQY DATA SEQUENCE HEHVTKGFEN MPAAFIEMLN GANLGKAVVT A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 F HA 0.000 nan 4.527 nan 0.000 0.279 -1 F C 0.000 175.768 175.800 -0.053 0.000 0.967 -1 F CA 0.000 57.975 58.000 -0.041 0.000 1.383 -1 F CB 0.000 38.977 39.000 -0.039 0.000 1.145 2 V N 0.021 119.884 119.914 -0.086 0.000 2.481 2 V HA 0.703 4.823 4.120 0.000 0.000 0.286 2 V C -0.328 175.638 176.094 -0.213 0.000 1.042 2 V CA -0.537 61.643 62.300 -0.200 0.000 0.928 2 V CB 1.481 33.147 31.823 -0.262 0.000 0.986 2 V HN 0.785 nan 8.190 nan 0.000 0.462 3 K N 3.957 124.191 120.400 -0.276 0.000 2.339 3 K HA 0.751 5.071 4.320 0.000 0.000 0.264 3 K C -0.346 176.122 176.600 -0.220 0.000 0.986 3 K CA -0.386 55.787 56.287 -0.190 0.000 0.866 3 K CB 2.054 34.480 32.500 -0.123 0.000 1.103 3 K HN 0.998 nan 8.250 nan 0.000 0.441 4 A N 3.983 126.734 122.820 -0.115 0.000 2.276 4 A HA 0.255 4.576 4.320 0.000 0.000 0.300 4 A C -0.486 177.071 177.584 -0.045 0.000 1.235 4 A CA -0.553 51.470 52.037 -0.024 0.000 0.867 4 A CB 0.240 19.262 19.000 0.037 0.000 1.137 4 A HN 0.651 nan 8.150 nan 0.000 0.527 5 K N 1.910 122.255 120.400 -0.092 0.000 2.211 5 K HA 0.563 4.883 4.320 0.000 0.000 0.275 5 K C -0.725 175.833 176.600 -0.069 0.000 1.024 5 K CA -0.124 56.101 56.287 -0.105 0.000 0.887 5 K CB 1.499 33.934 32.500 -0.109 0.000 1.084 5 K HN 0.627 nan 8.250 nan 0.000 0.463 6 S N 1.618 117.332 115.700 0.023 0.000 2.536 6 S HA 0.351 4.821 4.470 0.000 0.000 0.287 6 S C -1.336 173.304 174.600 0.067 0.000 1.101 6 S CA -0.913 57.385 58.200 0.163 0.000 0.950 6 S CB 0.846 64.109 63.200 0.105 0.000 1.056 6 S HN 0.460 nan 8.310 nan 0.000 0.481 7 W N 2.788 124.281 121.300 0.323 0.000 2.342 7 W HA 0.404 5.064 4.660 -0.000 0.000 0.310 7 W C 0.759 177.296 176.519 0.029 0.000 1.128 7 W CA -0.438 56.995 57.345 0.147 0.000 1.322 7 W CB 0.977 30.514 29.460 0.128 0.000 1.251 7 W HN 0.646 nan 8.180 nan 0.000 0.439 8 T N 1.133 115.865 114.554 0.296 0.000 2.929 8 T HA 0.484 4.834 4.350 0.000 0.000 0.284 8 T C -0.782 174.003 174.700 0.141 0.000 1.014 8 T CA -1.048 61.134 62.100 0.136 0.000 1.051 8 T CB 1.585 70.499 68.868 0.076 0.000 1.028 8 T HN 0.231 nan 8.240 nan 0.000 0.485 9 L N 2.504 123.724 121.223 -0.005 0.000 2.385 9 L HA 0.393 4.733 4.340 0.000 0.000 0.281 9 L C 1.299 178.114 176.870 -0.091 0.000 1.106 9 L CA 0.197 54.966 54.840 -0.119 0.000 0.856 9 L CB 0.183 42.140 42.059 -0.170 0.000 1.186 9 L HN 0.922 nan 8.230 nan 0.000 0.453 10 K N 3.664 124.001 120.400 -0.106 0.000 2.021 10 K HA 0.048 4.369 4.320 0.000 0.000 0.205 10 K C 0.289 176.838 176.600 -0.085 0.000 1.047 10 K CA 1.080 57.332 56.287 -0.058 0.000 0.943 10 K CB 0.322 32.812 32.500 -0.018 0.000 0.725 10 K HN 0.634 nan 8.250 nan 0.000 0.439 18 T N -0.916 113.669 114.554 0.052 0.000 2.896 18 T HA 0.290 4.640 4.350 0.000 0.000 0.297 18 T C 0.747 175.544 174.700 0.162 0.000 1.108 18 T CA -0.052 62.093 62.100 0.075 0.000 1.004 18 T CB 2.104 70.985 68.868 0.021 0.000 1.159 18 T HN 0.537 nan 8.240 nan 0.000 0.499 19 Q N 1.953 121.847 119.800 0.158 0.000 2.133 19 Q HA -0.119 4.222 4.340 0.000 0.000 0.208 19 Q C 2.117 178.231 176.000 0.189 0.000 0.991 19 Q CA 3.065 58.982 55.803 0.191 0.000 0.867 19 Q CB -0.638 28.148 28.738 0.081 0.000 0.911 19 Q HN 0.779 nan 8.270 nan 0.000 0.417 20 S N -0.859 114.899 115.700 0.097 0.000 2.469 20 S HA -0.125 4.345 4.470 0.000 0.000 0.238 20 S C 0.858 175.466 174.600 0.013 0.000 0.998 20 S CA 1.241 59.480 58.200 0.064 0.000 0.957 20 S CB -0.234 62.985 63.200 0.032 0.000 0.764 20 S HN 0.374 nan 8.310 nan 0.000 0.514 21 D N 0.414 120.763 120.400 -0.085 0.000 2.319 21 D HA 0.335 4.975 4.640 0.000 0.000 0.230 21 D C -0.860 175.143 176.300 -0.494 0.000 1.094 21 D CA 0.159 53.984 54.000 -0.292 0.000 0.856 21 D CB -0.090 40.466 40.800 -0.407 0.000 0.915 21 D HN 0.386 nan 8.370 nan 0.000 0.517 22 F N 0.379 120.350 119.950 0.034 0.000 2.540 22 F HA 0.379 4.906 4.527 0.001 0.000 0.317 22 F C 0.189 176.159 175.800 0.282 0.000 1.104 22 F CA -1.155 56.900 58.000 0.091 0.000 0.913 22 F CB 2.014 40.958 39.000 -0.092 0.000 1.170 22 F HN -0.364 nan 8.300 nan 0.000 0.450 23 E N 3.078 123.605 120.200 0.545 0.000 2.241 23 E HA 0.437 4.787 4.350 0.000 0.000 0.263 23 E C -1.841 174.904 176.600 0.242 0.000 0.882 23 E CA -0.984 55.644 56.400 0.380 0.000 0.769 23 E CB 1.816 31.621 29.700 0.175 0.000 1.185 23 E HN 0.607 nan 8.360 nan 0.000 0.415 24 L N 5.125 126.292 121.223 -0.093 0.000 2.319 24 L HA 0.306 4.647 4.340 0.000 0.000 0.280 24 L C -0.611 176.127 176.870 -0.220 0.000 1.099 24 L CA 0.360 54.862 54.840 -0.564 0.000 0.828 24 L CB 0.379 41.841 42.059 -0.995 0.000 1.150 24 L HN 0.493 nan 8.230 nan 0.000 0.442 25 K N 2.521 122.823 120.400 -0.162 0.000 2.318 25 K HA 0.742 5.062 4.320 0.000 0.000 0.249 25 K C -1.213 175.342 176.600 -0.074 0.000 0.942 25 K CA -0.664 55.576 56.287 -0.077 0.000 0.808 25 K CB 1.772 34.254 32.500 -0.030 0.000 1.189 25 K HN 0.491 nan 8.250 nan 0.000 0.428 26 T N 1.643 116.164 114.554 -0.054 0.000 2.848 26 T HA 0.449 4.799 4.350 0.000 0.000 0.285 26 T C -1.478 173.200 174.700 -0.036 0.000 0.995 26 T CA -0.713 61.358 62.100 -0.049 0.000 0.970 26 T CB 1.646 70.484 68.868 -0.051 0.000 0.976 26 T HN 0.430 nan 8.240 nan 0.000 0.441 27 V N 2.220 122.113 119.914 -0.036 0.000 2.971 27 V HA 0.456 4.576 4.120 0.000 0.000 0.309 27 V C -0.829 175.241 176.094 -0.040 0.000 1.130 27 V CA -0.943 61.339 62.300 -0.029 0.000 0.964 27 V CB 2.269 34.082 31.823 -0.017 0.000 1.029 27 V HN 0.951 nan 8.190 nan 0.000 0.427 28 E N 4.470 124.647 120.200 -0.038 0.000 2.152 28 E HA 0.409 4.759 4.350 0.000 0.000 0.285 28 E C -0.869 175.708 176.600 -0.039 0.000 1.043 28 E CA -0.417 55.956 56.400 -0.046 0.000 0.839 28 E CB 0.827 30.503 29.700 -0.040 0.000 1.069 28 E HN 0.567 nan 8.360 nan 0.000 0.399 29 L N 7.149 128.343 121.223 -0.047 0.000 2.426 29 L HA 0.290 4.630 4.340 0.000 0.000 0.271 29 L C -1.608 175.243 176.870 -0.032 0.000 1.169 29 L CA -1.694 53.126 54.840 -0.033 0.000 0.836 29 L CB 0.269 42.308 42.059 -0.035 0.000 1.112 29 L HN 0.545 nan 8.230 nan 0.000 0.465 30 P HA 0.303 nan 4.420 nan 0.000 0.276 30 P C -2.613 174.673 177.300 -0.024 0.000 1.261 30 P CA -1.447 61.639 63.100 -0.022 0.000 0.800 30 P CB -0.146 31.544 31.700 -0.016 0.000 1.066 31 P HA 0.162 nan 4.420 nan 0.000 0.269 31 P C -0.162 177.126 177.300 -0.020 0.000 1.215 31 P CA 0.003 63.090 63.100 -0.022 0.000 0.780 31 P CB 0.278 31.966 31.700 -0.020 0.000 0.898 32 L N 1.968 123.178 121.223 -0.021 0.000 2.426 32 L HA 0.170 4.510 4.340 0.000 0.000 0.271 32 L C 1.008 177.870 176.870 -0.014 0.000 1.169 32 L CA 0.150 54.977 54.840 -0.021 0.000 0.836 32 L CB 0.067 42.111 42.059 -0.024 0.000 1.112 32 L HN 0.320 nan 8.230 nan 0.000 0.465 33 K N 2.058 122.451 120.400 -0.011 0.000 2.139 33 K HA 0.303 4.623 4.320 0.000 0.000 0.243 33 K C -0.401 176.197 176.600 -0.002 0.000 0.983 33 K CA -0.857 55.426 56.287 -0.006 0.000 0.890 33 K CB 0.960 33.457 32.500 -0.004 0.000 1.090 33 K HN 0.514 nan 8.250 nan 0.000 0.445 34 N N 0.094 118.795 118.700 0.002 0.000 2.412 34 N HA -0.032 4.708 4.740 0.000 0.000 0.254 34 N C 0.742 176.259 175.510 0.012 0.000 1.232 34 N CA 0.892 53.946 53.050 0.007 0.000 0.880 34 N CB 0.323 38.814 38.487 0.007 0.000 1.076 34 N HN 0.847 nan 8.380 nan 0.000 0.458 35 G N 0.837 109.649 108.800 0.021 0.000 2.176 35 G HA2 -0.265 3.695 3.960 0.000 0.000 0.253 35 G HA3 -0.265 3.695 3.960 0.000 0.000 0.253 35 G C -0.117 174.802 174.900 0.032 0.000 0.979 35 G CA -0.045 45.075 45.100 0.034 0.000 0.641 35 G HN 0.609 nan 8.290 nan 0.000 0.530 36 E N -0.828 119.378 120.200 0.010 0.000 2.232 36 E HA 0.712 5.062 4.350 0.000 0.000 0.265 36 E C -0.537 176.044 176.600 -0.032 0.000 1.001 36 E CA -0.855 55.535 56.400 -0.017 0.000 0.870 36 E CB 2.613 32.298 29.700 -0.026 0.000 1.175 36 E HN 0.153 nan 8.360 nan 0.000 0.407 37 V N 1.743 121.603 119.914 -0.089 0.000 2.841 37 V HA 0.242 4.362 4.120 0.000 0.000 0.310 37 V C -1.219 174.753 176.094 -0.204 0.000 1.090 37 V CA -0.925 61.301 62.300 -0.123 0.000 0.930 37 V CB 2.015 33.750 31.823 -0.148 0.000 1.014 37 V HN 0.433 nan 8.190 nan 0.000 0.425 38 L N 5.275 126.391 121.223 -0.178 0.000 2.272 38 L HA 0.712 5.052 4.340 0.000 0.000 0.289 38 L C -0.948 175.756 176.870 -0.277 0.000 1.032 38 L CA 0.262 54.979 54.840 -0.206 0.000 0.810 38 L CB 0.867 42.864 42.059 -0.103 0.000 1.205 38 L HN 0.542 nan 8.230 nan 0.000 0.422 39 L N 4.500 125.431 121.223 -0.486 0.000 2.334 39 L HA 0.609 4.949 4.340 0.000 0.000 0.273 39 L C -0.246 176.439 176.870 -0.308 0.000 1.013 39 L CA -0.339 54.202 54.840 -0.499 0.000 0.816 39 L CB 1.792 43.295 42.059 -0.927 0.000 1.278 39 L HN 0.602 nan 8.230 nan 0.000 0.431 40 E N 1.895 121.957 120.200 -0.231 0.000 2.191 40 E HA 0.624 4.974 4.350 0.000 0.000 0.263 40 E C -0.910 175.541 176.600 -0.248 0.000 0.881 40 E CA -0.957 55.235 56.400 -0.347 0.000 0.757 40 E CB 1.688 31.217 29.700 -0.285 0.000 1.147 40 E HN 0.716 nan 8.360 nan 0.000 0.414 41 A N 4.969 127.637 122.820 -0.253 0.000 2.540 41 A HA 0.117 4.437 4.320 0.000 0.000 0.239 41 A C 0.516 177.961 177.584 -0.231 0.000 1.061 41 A CA 0.201 52.146 52.037 -0.154 0.000 0.758 41 A CB 0.256 19.171 19.000 -0.141 0.000 0.991 41 A HN 0.877 nan 8.150 nan 0.000 0.502 42 L N 0.763 121.840 121.223 -0.242 0.000 2.433 42 L HA 0.324 4.664 4.340 0.000 0.000 0.200 42 L C -0.521 175.900 176.870 -0.748 0.000 1.059 42 L CA 0.496 55.025 54.840 -0.517 0.000 0.835 42 L CB 0.118 41.857 42.059 -0.533 0.000 1.076 42 L HN 0.670 nan 8.230 nan 0.000 0.481 43 F N 0.352 120.272 119.950 -0.050 0.000 2.557 43 F HA 0.536 5.063 4.527 0.000 0.000 0.316 43 F C -0.738 175.030 175.800 -0.053 0.000 1.141 43 F CA -0.713 57.257 58.000 -0.050 0.000 0.922 43 F CB 1.542 40.507 39.000 -0.060 0.000 1.194 43 F HN -0.283 nan 8.300 nan 0.000 0.443 44 L N 1.896 123.180 121.223 0.101 0.000 2.346 44 L HA 0.657 4.997 4.340 0.000 0.000 0.274 44 L C 0.145 176.969 176.870 -0.076 0.000 1.007 44 L CA -0.480 54.356 54.840 -0.007 0.000 0.818 44 L CB 1.981 44.008 42.059 -0.053 0.000 1.284 44 L HN 0.579 nan 8.230 nan 0.000 0.424 45 S N 1.194 116.839 115.700 -0.092 0.000 2.578 45 S HA 0.835 5.305 4.470 0.000 0.000 0.283 45 S C -0.775 173.697 174.600 -0.213 0.000 1.195 45 S CA -0.600 57.547 58.200 -0.088 0.000 1.050 45 S CB 1.194 64.411 63.200 0.028 0.000 1.012 45 S HN 0.531 nan 8.310 nan 0.000 0.511 46 V N 1.545 121.364 119.914 -0.158 0.000 2.577 46 V HA 0.777 4.897 4.120 0.000 0.000 0.303 46 V C -1.421 174.715 176.094 0.070 0.000 1.042 46 V CA -0.826 61.383 62.300 -0.150 0.000 0.872 46 V CB 1.334 33.034 31.823 -0.205 0.000 0.998 46 V HN 0.820 nan 8.190 nan 0.000 0.423 47 D N 4.533 125.008 120.400 0.126 0.000 2.547 47 D HA 0.587 5.227 4.640 0.000 0.000 0.231 47 D C -2.319 174.103 176.300 0.203 0.000 1.099 47 D CA -1.459 52.660 54.000 0.197 0.000 0.901 47 D CB 2.692 43.725 40.800 0.388 0.000 1.478 47 D HN 0.250 nan 8.370 nan 0.000 0.471 48 P HA -0.162 nan 4.420 nan 0.000 0.217 48 P C 1.084 178.486 177.300 0.169 0.000 1.150 48 P CA 0.983 64.186 63.100 0.171 0.000 0.832 48 P CB -0.081 31.702 31.700 0.140 0.000 0.787 49 Y N -1.419 118.981 120.300 0.167 0.000 2.384 49 Y HA -0.146 4.404 4.550 0.000 0.000 0.289 49 Y C 1.924 177.927 175.900 0.173 0.000 1.152 49 Y CA 0.984 59.170 58.100 0.145 0.000 1.258 49 Y CB -1.567 36.973 38.460 0.132 0.000 0.979 49 Y HN -0.117 nan 8.280 nan 0.000 0.549 50 M N 0.530 119.790 119.600 -0.567 0.000 2.117 50 M HA -0.165 4.315 4.480 0.000 0.000 0.262 50 M C 2.516 178.837 176.300 0.036 0.000 1.065 50 M CA 2.003 57.070 55.300 -0.388 0.000 1.114 50 M CB -0.400 31.970 32.600 -0.383 0.000 1.361 50 M HN 0.281 nan 8.290 nan 0.000 0.408 51 R N 0.795 121.443 120.500 0.247 0.000 2.133 51 R HA -0.205 4.135 4.340 0.000 0.000 0.247 51 R C 1.659 178.026 176.300 0.111 0.000 1.151 51 R CA 1.794 58.035 56.100 0.234 0.000 0.971 51 R CB -0.229 30.158 30.300 0.144 0.000 0.866 51 R HN 0.273 nan 8.270 nan 0.000 0.447 52 I N 0.196 120.825 120.570 0.098 0.000 2.339 52 I HA -0.021 4.149 4.170 0.000 0.000 0.245 52 I C 2.382 178.545 176.117 0.077 0.000 1.096 52 I CA 1.229 62.578 61.300 0.083 0.000 1.408 52 I CB -0.526 37.534 38.000 0.100 0.000 1.092 52 I HN 0.146 nan 8.210 nan 0.000 0.423 53 A N -0.104 122.776 122.820 0.101 0.000 2.131 53 A HA -0.172 4.148 4.320 0.000 0.000 0.220 53 A C 2.364 179.967 177.584 0.031 0.000 1.158 53 A CA 1.833 53.928 52.037 0.096 0.000 0.665 53 A CB -0.900 18.204 19.000 0.173 0.000 0.795 53 A HN 0.414 nan 8.150 nan 0.000 0.460 54 S N -0.381 115.322 115.700 0.005 0.000 2.500 54 S HA -0.104 4.366 4.470 0.000 0.000 0.239 54 S C 1.774 176.358 174.600 -0.026 0.000 0.989 54 S CA 1.421 59.601 58.200 -0.033 0.000 0.951 54 S CB -0.131 63.050 63.200 -0.032 0.000 0.759 54 S HN 0.565 nan 8.310 nan 0.000 0.523 55 K N 2.065 122.464 120.400 -0.002 0.000 1.977 55 K HA -0.006 4.314 4.320 0.000 0.000 0.218 55 K C 1.892 178.486 176.600 -0.010 0.000 1.051 55 K CA 1.349 57.634 56.287 -0.003 0.000 0.953 55 K CB -0.245 32.262 32.500 0.011 0.000 0.727 55 K HN 0.108 nan 8.250 nan 0.000 0.445 56 R N 0.409 120.908 120.500 -0.002 0.000 2.340 56 R HA 0.054 4.394 4.340 0.000 0.000 0.215 56 R C -0.553 175.738 176.300 -0.015 0.000 1.017 56 R CA -0.080 56.016 56.100 -0.006 0.000 1.111 56 R CB -0.280 30.021 30.300 0.002 0.000 1.049 56 R HN -0.023 nan 8.270 nan 0.000 0.490 57 L N 2.167 123.374 121.223 -0.026 0.000 2.302 57 L HA 0.176 4.516 4.340 0.000 0.000 0.285 57 L C -0.566 176.278 176.870 -0.043 0.000 1.090 57 L CA 0.044 54.860 54.840 -0.040 0.000 0.866 57 L CB 0.689 42.711 42.059 -0.063 0.000 1.244 57 L HN -0.106 nan 8.230 nan 0.000 0.435 58 K N 3.587 123.967 120.400 -0.033 0.000 2.447 58 K HA 0.044 4.364 4.320 0.000 0.000 0.281 58 K C 0.110 176.687 176.600 -0.038 0.000 1.031 58 K CA -0.112 56.156 56.287 -0.031 0.000 1.019 58 K CB 0.375 32.862 32.500 -0.023 0.000 0.918 58 K HN 0.520 nan 8.250 nan 0.000 0.476 59 E N 0.428 120.603 120.200 -0.041 0.000 2.534 59 E HA -0.060 4.290 4.350 0.000 0.000 0.264 59 E C 1.214 177.796 176.600 -0.030 0.000 0.981 59 E CA 1.528 57.901 56.400 -0.045 0.000 0.948 59 E CB 0.194 29.867 29.700 -0.044 0.000 0.934 59 E HN 0.803 nan 8.360 nan 0.000 0.459 60 G N 0.863 109.647 108.800 -0.026 0.000 2.232 60 G HA2 -0.245 3.715 3.960 0.000 0.000 0.226 60 G HA3 -0.245 3.715 3.960 0.000 0.000 0.226 60 G C 0.407 175.301 174.900 -0.009 0.000 0.996 60 G CA -0.163 44.931 45.100 -0.010 0.000 0.626 60 G HN 0.877 nan 8.290 nan 0.000 0.509 61 A N 0.446 123.253 122.820 -0.023 0.000 2.371 61 A HA 0.702 5.023 4.320 0.000 0.000 0.257 61 A C 0.773 178.336 177.584 -0.035 0.000 1.089 61 A CA 0.305 52.326 52.037 -0.027 0.000 0.794 61 A CB 0.899 19.876 19.000 -0.037 0.000 1.029 61 A HN 1.187 nan 8.150 nan 0.000 0.488 62 V N 4.282 124.180 119.914 -0.026 0.000 2.637 62 V HA 0.031 4.151 4.120 0.000 0.000 0.296 62 V C 0.815 176.833 176.094 -0.125 0.000 1.046 62 V CA -0.284 61.999 62.300 -0.028 0.000 1.066 62 V CB 0.496 32.327 31.823 0.013 0.000 0.968 62 V HN 0.851 nan 8.190 nan 0.000 0.483 63 M N 6.054 125.482 119.600 -0.286 0.000 2.252 63 M HA 0.146 4.626 4.480 0.000 0.000 0.329 63 M C 0.162 176.223 176.300 -0.398 0.000 1.101 63 M CA 0.245 55.181 55.300 -0.607 0.000 1.117 63 M CB 0.612 32.249 32.600 -1.606 0.000 1.563 63 M HN 0.735 nan 8.290 nan 0.000 0.445 64 M N 1.513 120.967 119.600 -0.245 0.000 2.241 64 M HA 0.727 5.208 4.480 0.000 0.000 0.335 64 M C -0.040 176.378 176.300 0.196 0.000 1.122 64 M CA -0.191 55.107 55.300 -0.003 0.000 1.164 64 M CB 0.244 32.876 32.600 0.053 0.000 1.459 64 M HN 0.669 nan 8.290 nan 0.000 0.461 65 G N 1.551 110.505 108.800 0.258 0.000 2.355 65 G HA2 0.291 4.252 3.960 0.000 0.000 0.296 65 G HA3 0.291 4.252 3.960 0.000 0.000 0.296 65 G C -2.337 172.671 174.900 0.179 0.000 1.507 65 G CA -0.831 44.459 45.100 0.316 0.000 0.823 65 G HN 1.016 nan 8.290 nan 0.000 0.569 66 Q N -0.561 119.335 119.800 0.159 0.000 2.257 66 Q HA 0.710 5.050 4.340 0.000 0.000 0.262 66 Q C -0.323 175.706 176.000 0.050 0.000 0.997 66 Q CA -0.665 55.191 55.803 0.088 0.000 0.873 66 Q CB 1.554 30.361 28.738 0.115 0.000 1.312 66 Q HN 0.743 nan 8.270 nan 0.000 0.450 67 Q N -0.187 119.630 119.800 0.028 0.000 2.482 67 Q HA 0.595 4.935 4.340 0.000 0.000 0.286 67 Q C -1.658 174.374 176.000 0.053 0.000 1.007 67 Q CA -0.991 54.834 55.803 0.037 0.000 0.801 67 Q CB 1.663 30.411 28.738 0.017 0.000 1.455 67 Q HN 0.369 nan 8.270 nan 0.000 0.398 68 V N 1.075 121.035 119.914 0.078 0.000 2.370 68 V HA 0.821 4.941 4.120 0.000 0.000 0.279 68 V C -0.489 175.636 176.094 0.052 0.000 1.029 68 V CA 0.025 62.364 62.300 0.066 0.000 0.870 68 V CB 0.738 32.630 31.823 0.114 0.000 0.984 68 V HN 0.855 nan 8.190 nan 0.000 0.451 69 A N 5.516 128.359 122.820 0.038 0.000 2.469 69 A HA 0.879 5.199 4.320 0.000 0.000 0.299 69 A C -0.560 177.004 177.584 -0.034 0.000 1.098 69 A CA -0.913 51.128 52.037 0.007 0.000 0.737 69 A CB 1.654 20.720 19.000 0.110 0.000 1.312 69 A HN 0.766 nan 8.150 nan 0.000 0.414 70 R N 0.986 121.441 120.500 -0.076 0.000 2.474 70 R HA 0.589 4.929 4.340 0.000 0.000 0.295 70 R C -1.363 174.884 176.300 -0.089 0.000 0.980 70 R CA -0.442 55.616 56.100 -0.069 0.000 0.934 70 R CB 1.318 31.573 30.300 -0.075 0.000 1.101 70 R HN 0.476 nan 8.270 nan 0.000 0.469 71 V N 5.808 125.686 119.914 -0.060 0.000 2.439 71 V HA 0.014 4.134 4.120 0.000 0.000 0.271 71 V C 1.076 177.138 176.094 -0.055 0.000 1.040 71 V CA -0.010 62.248 62.300 -0.070 0.000 1.002 71 V CB 1.230 33.047 31.823 -0.010 0.000 1.000 71 V HN 0.754 nan 8.190 nan 0.000 0.477 72 V N 3.999 123.872 119.914 -0.069 0.000 2.426 72 V HA 0.114 4.234 4.120 0.000 0.000 0.242 72 V C 0.838 176.914 176.094 -0.031 0.000 1.036 72 V CA 1.149 63.424 62.300 -0.042 0.000 1.044 72 V CB -0.096 31.709 31.823 -0.029 0.000 0.688 72 V HN 0.872 nan 8.190 nan 0.000 0.462 73 E N -0.756 119.421 120.200 -0.039 0.000 2.340 73 E HA 0.627 4.978 4.350 0.000 0.000 0.273 73 E C -1.129 175.454 176.600 -0.029 0.000 0.891 73 E CA -0.155 56.229 56.400 -0.026 0.000 0.757 73 E CB 2.489 32.174 29.700 -0.025 0.000 1.231 73 E HN 0.176 nan 8.360 nan 0.000 0.439 74 S N 1.152 116.846 115.700 -0.010 0.000 2.536 74 S HA 0.366 4.837 4.470 0.000 0.000 0.271 74 S C -0.996 173.611 174.600 0.012 0.000 1.134 74 S CA -0.644 57.559 58.200 0.004 0.000 0.897 74 S CB 0.929 64.149 63.200 0.032 0.000 1.094 74 S HN 0.488 nan 8.310 nan 0.000 0.473 75 K N 2.408 122.818 120.400 0.017 0.000 2.676 75 K HA 0.275 4.595 4.320 0.000 0.000 0.205 75 K C -0.526 176.097 176.600 0.037 0.000 1.084 75 K CA -0.318 55.980 56.287 0.019 0.000 1.057 75 K CB 0.424 32.928 32.500 0.008 0.000 0.791 75 K HN 0.434 nan 8.250 nan 0.000 0.484 76 N N 0.991 119.730 118.700 0.066 0.000 2.504 76 N HA 0.019 4.759 4.740 0.000 0.000 0.280 76 N C 0.558 176.123 175.510 0.091 0.000 1.052 76 N CA -0.035 53.080 53.050 0.109 0.000 0.887 76 N CB 1.741 40.353 38.487 0.208 0.000 1.323 76 N HN 0.054 nan 8.380 nan 0.000 0.509 77 S N 2.161 117.882 115.700 0.036 0.000 2.469 77 S HA -0.113 4.357 4.470 0.000 0.000 0.238 77 S C 1.629 176.183 174.600 -0.076 0.000 0.998 77 S CA 0.982 59.176 58.200 -0.010 0.000 0.957 77 S CB -0.037 63.153 63.200 -0.017 0.000 0.764 77 S HN 0.532 nan 8.310 nan 0.000 0.514 78 A N 0.348 123.085 122.820 -0.137 0.000 2.067 78 A HA 0.403 4.723 4.320 0.000 0.000 0.217 78 A C 0.487 177.629 177.584 -0.737 0.000 1.156 78 A CA 0.212 51.977 52.037 -0.455 0.000 0.683 78 A CB -0.334 18.296 19.000 -0.616 0.000 0.808 78 A HN 0.553 nan 8.150 nan 0.000 0.455 79 F N 0.080 120.022 119.950 -0.012 0.000 2.531 79 F HA 0.363 4.890 4.527 0.000 0.000 0.333 79 F C -2.769 173.015 175.800 -0.026 0.000 1.292 79 F CA -2.899 55.089 58.000 -0.020 0.000 1.184 79 F CB 0.818 39.801 39.000 -0.027 0.000 1.426 79 F HN -0.068 nan 8.300 nan 0.000 0.559 80 P HA 0.106 nan 4.420 nan 0.000 0.269 80 P C -0.074 177.252 177.300 0.044 0.000 1.215 80 P CA -0.201 62.924 63.100 0.040 0.000 0.780 80 P CB 0.739 32.444 31.700 0.008 0.000 0.898 81 A N 2.302 125.136 122.820 0.024 0.000 2.540 81 A HA 0.391 4.711 4.320 0.000 0.000 0.239 81 A C 1.558 179.146 177.584 0.008 0.000 1.061 81 A CA 0.972 53.015 52.037 0.010 0.000 0.758 81 A CB -1.497 17.503 19.000 0.001 0.000 0.991 81 A HN 0.871 nan 8.150 nan 0.000 0.502 82 G N 1.544 110.345 108.800 0.001 0.000 2.234 82 G HA2 -0.216 3.744 3.960 0.000 0.000 0.235 82 G HA3 -0.216 3.744 3.960 0.000 0.000 0.235 82 G C 0.651 175.556 174.900 0.008 0.000 0.997 82 G CA 0.369 45.469 45.100 -0.000 0.000 0.623 82 G HN 1.226 nan 8.290 nan 0.000 0.514 83 S N 0.999 116.714 115.700 0.026 0.000 2.573 83 S HA 0.528 4.998 4.470 0.000 0.000 0.277 83 S C 0.461 175.080 174.600 0.031 0.000 1.346 83 S CA 0.161 58.388 58.200 0.045 0.000 1.034 83 S CB 0.732 63.995 63.200 0.105 0.000 0.879 83 S HN 0.354 nan 8.310 nan 0.000 0.528 84 I N 3.082 123.667 120.570 0.025 0.000 2.404 84 I HA 0.498 4.669 4.170 0.000 0.000 0.293 84 I C 0.083 176.211 176.117 0.019 0.000 0.992 84 I CA -0.603 60.693 61.300 -0.007 0.000 1.149 84 I CB 1.071 39.036 38.000 -0.058 0.000 1.315 84 I HN 0.450 nan 8.210 nan 0.000 0.446 85 V N 4.651 124.578 119.914 0.022 0.000 3.130 85 V HA 0.640 4.760 4.120 0.000 0.000 0.310 85 V C -0.951 175.162 176.094 0.032 0.000 1.158 85 V CA -0.952 61.380 62.300 0.054 0.000 1.029 85 V CB 2.672 34.543 31.823 0.079 0.000 1.057 85 V HN 0.514 nan 8.190 nan 0.000 0.436 86 L N 2.515 123.764 121.223 0.043 0.000 2.282 86 L HA 0.898 5.238 4.340 0.000 0.000 0.288 86 L C 0.238 177.145 176.870 0.061 0.000 1.033 86 L CA -0.248 54.615 54.840 0.039 0.000 0.807 86 L CB 1.460 43.539 42.059 0.034 0.000 1.209 86 L HN 1.117 nan 8.230 nan 0.000 0.423 87 A N 2.870 125.727 122.820 0.061 0.000 2.498 87 A HA 0.557 4.877 4.320 0.000 0.000 0.298 87 A C -0.692 176.876 177.584 -0.027 0.000 1.075 87 A CA -0.510 51.555 52.037 0.047 0.000 0.714 87 A CB 1.834 20.941 19.000 0.178 0.000 1.299 87 A HN 0.559 nan 8.150 nan 0.000 0.407 88 Q N 0.724 120.493 119.800 -0.052 0.000 2.526 88 Q HA 0.212 4.552 4.340 0.000 0.000 0.353 88 Q C 0.919 176.837 176.000 -0.136 0.000 0.977 88 Q CA 0.637 56.408 55.803 -0.053 0.000 1.027 88 Q CB -0.223 28.498 28.738 -0.029 0.000 1.272 88 Q HN 0.843 nan 8.270 nan 0.000 0.420 89 S N -2.056 113.449 115.700 -0.325 0.000 2.522 89 S HA 0.352 4.822 4.470 0.000 0.000 0.227 89 S C 1.071 175.501 174.600 -0.282 0.000 0.986 89 S CA 0.157 58.024 58.200 -0.556 0.000 0.929 89 S CB -0.198 61.999 63.200 -1.671 0.000 0.769 89 S HN 0.623 nan 8.310 nan 0.000 0.529 90 G N 0.592 109.346 108.800 -0.077 0.000 2.698 90 G HA2 -0.188 3.772 3.960 0.000 0.000 0.225 90 G HA3 -0.188 3.772 3.960 0.000 0.000 0.225 90 G C -0.962 174.125 174.900 0.312 0.000 1.345 90 G CA -0.490 44.692 45.100 0.138 0.000 0.871 90 G HN 0.391 nan 8.290 nan 0.000 0.540 91 W N 1.088 122.425 121.300 0.062 0.000 2.351 91 W HA 0.603 5.263 4.660 0.000 0.000 0.421 91 W C 0.898 177.657 176.519 0.400 0.000 1.000 91 W CA -0.063 57.433 57.345 0.251 0.000 1.610 91 W CB -0.259 29.338 29.460 0.229 0.000 1.700 91 W HN 0.742 nan 8.180 nan 0.000 0.351 92 T N -0.114 114.672 114.554 0.387 0.000 2.923 92 T HA 0.283 4.634 4.350 0.000 0.000 0.311 92 T C 1.134 175.671 174.700 -0.271 0.000 1.183 92 T CA 0.011 62.139 62.100 0.045 0.000 1.020 92 T CB 1.252 70.148 68.868 0.047 0.000 1.165 92 T HN 0.239 nan 8.240 nan 0.000 0.482 93 T N 0.707 114.927 114.554 -0.558 0.000 3.014 93 T HA 0.218 4.568 4.350 0.000 0.000 0.263 93 T C 0.372 174.806 174.700 -0.443 0.000 1.078 93 T CA 0.830 62.605 62.100 -0.542 0.000 1.135 93 T CB -0.274 68.291 68.868 -0.506 0.000 0.895 93 T HN 0.712 nan 8.240 nan 0.000 0.480 94 H N 0.154 119.195 119.070 -0.047 0.000 2.996 94 H HA 0.622 5.178 4.556 0.000 0.000 0.368 94 H C -1.154 174.298 175.328 0.207 0.000 1.185 94 H CA -1.391 54.682 56.048 0.043 0.000 1.160 94 H CB 1.674 31.403 29.762 -0.054 0.000 1.820 94 H HN 0.401 nan 8.280 nan 0.000 0.547 95 F N -0.722 119.247 119.950 0.031 0.000 2.703 95 F HA 0.630 5.157 4.527 0.000 0.000 0.308 95 F C -2.016 173.774 175.800 -0.017 0.000 1.126 95 F CA -1.137 56.862 58.000 -0.001 0.000 0.959 95 F CB 1.144 40.133 39.000 -0.018 0.000 1.297 95 F HN 0.328 nan 8.300 nan 0.000 0.441 96 I N 2.358 122.939 120.570 0.018 0.000 2.392 96 I HA 0.595 4.765 4.170 0.000 0.000 0.295 96 I C -0.341 175.766 176.117 -0.016 0.000 0.985 96 I CA -0.687 60.559 61.300 -0.091 0.000 1.221 96 I CB 1.899 39.880 38.000 -0.031 0.000 1.366 96 I HN 0.755 nan 8.210 nan 0.000 0.467 97 S N 3.164 118.798 115.700 -0.110 0.000 2.546 97 S HA 0.252 4.722 4.470 0.000 0.000 0.274 97 S C -0.206 174.346 174.600 -0.081 0.000 1.121 97 S CA -0.779 57.393 58.200 -0.046 0.000 0.887 97 S CB 1.479 64.655 63.200 -0.040 0.000 1.094 97 S HN 0.730 nan 8.310 nan 0.000 0.474 98 D N 1.937 122.315 120.400 -0.036 0.000 2.325 98 D HA 0.237 4.877 4.640 0.000 0.000 0.225 98 D C 1.279 177.573 176.300 -0.009 0.000 1.096 98 D CA 0.645 54.636 54.000 -0.016 0.000 0.844 98 D CB -0.246 40.560 40.800 0.009 0.000 0.925 98 D HN 1.183 nan 8.370 nan 0.000 0.513 99 G N 0.838 109.575 108.800 -0.105 0.000 2.176 99 G HA2 -0.335 3.625 3.960 0.000 0.000 0.232 99 G HA3 -0.335 3.625 3.960 0.000 0.000 0.232 99 G C 1.079 175.962 174.900 -0.028 0.000 0.986 99 G CA 0.311 45.321 45.100 -0.150 0.000 0.643 99 G HN 0.328 nan 8.290 nan 0.000 0.522 100 K N 0.923 121.319 120.400 -0.006 0.000 1.988 100 K HA -0.085 4.235 4.320 0.000 0.000 0.221 100 K C 1.995 178.607 176.600 0.020 0.000 1.053 100 K CA 2.104 58.404 56.287 0.021 0.000 0.959 100 K CB -0.981 31.529 32.500 0.016 0.000 0.728 100 K HN 0.708 nan 8.250 nan 0.000 0.447 101 G N 1.521 110.326 108.800 0.008 0.000 4.084 101 G HA2 0.369 4.330 3.960 0.000 0.000 0.293 101 G HA3 0.369 4.330 3.960 0.000 0.000 0.293 101 G C -0.203 174.705 174.900 0.013 0.000 1.303 101 G CA -0.373 44.733 45.100 0.011 0.000 1.289 101 G HN 0.083 nan 8.290 nan 0.000 0.609 102 L N -0.174 121.050 121.223 0.001 0.000 2.342 102 L HA 0.611 4.951 4.340 0.000 0.000 0.271 102 L C -0.331 176.621 176.870 0.137 0.000 1.008 102 L CA -0.847 53.989 54.840 -0.007 0.000 0.818 102 L CB 2.413 44.270 42.059 -0.336 0.000 1.296 102 L HN 0.119 nan 8.230 nan 0.000 0.427 103 E N 2.130 122.418 120.200 0.146 0.000 2.248 103 E HA 0.368 4.718 4.350 0.000 0.000 0.267 103 E C -1.028 175.677 176.600 0.176 0.000 0.877 103 E CA -1.020 55.477 56.400 0.161 0.000 0.759 103 E CB 2.762 32.525 29.700 0.104 0.000 1.182 103 E HN 0.302 nan 8.360 nan 0.000 0.418 104 K N 2.043 122.544 120.400 0.168 0.000 2.180 104 K HA 0.359 4.679 4.320 0.000 0.000 0.251 104 K C 0.263 176.908 176.600 0.075 0.000 1.014 104 K CA 0.195 56.557 56.287 0.125 0.000 0.913 104 K CB 0.754 33.295 32.500 0.067 0.000 1.008 104 K HN 0.508 nan 8.250 nan 0.000 0.490 105 L N -0.232 121.022 121.223 0.052 0.000 3.647 105 L HA 0.235 4.575 4.340 0.000 0.000 0.218 105 L C 0.642 177.559 176.870 0.079 0.000 1.339 105 L CA -0.583 54.273 54.840 0.027 0.000 1.749 105 L CB -0.269 41.700 42.059 -0.149 0.000 1.942 105 L HN 0.376 nan 8.230 nan 0.000 0.740 110 P HA 0.149 nan 4.420 nan 0.000 0.271 110 P C 0.664 177.982 177.300 0.031 0.000 1.220 110 P CA 0.330 63.356 63.100 -0.124 0.000 0.768 110 P CB 0.999 32.565 31.700 -0.222 0.000 0.848 111 D N 2.352 122.812 120.400 0.100 0.000 2.221 111 D HA -0.180 4.460 4.640 0.000 0.000 0.204 111 D C 1.588 177.962 176.300 0.123 0.000 0.982 111 D CA 1.254 55.341 54.000 0.145 0.000 0.857 111 D CB -0.001 40.858 40.800 0.099 0.000 0.934 111 D HN 0.596 nan 8.370 nan 0.000 0.475 112 K N 0.301 120.740 120.400 0.065 0.000 2.362 112 K HA -0.061 4.259 4.320 0.000 0.000 0.200 112 K C 0.641 177.291 176.600 0.082 0.000 1.046 112 K CA 0.530 56.856 56.287 0.065 0.000 0.952 112 K CB -0.038 32.485 32.500 0.038 0.000 0.753 112 K HN 0.111 nan 8.250 nan 0.000 0.466 113 L N 3.530 124.787 121.223 0.055 0.000 2.264 113 L HA 0.357 4.697 4.340 0.000 0.000 0.289 113 L C -2.236 174.802 176.870 0.281 0.000 1.044 113 L CA -2.731 52.141 54.840 0.053 0.000 0.807 113 L CB 0.984 42.898 42.059 -0.241 0.000 1.192 113 L HN -0.022 nan 8.230 nan 0.000 0.425 114 P HA 0.013 nan 4.420 nan 0.000 0.265 114 P C 0.906 178.236 177.300 0.050 0.000 1.193 114 P CA -0.072 63.058 63.100 0.050 0.000 0.765 114 P CB 0.951 32.595 31.700 -0.093 0.000 0.823 115 L N 2.278 123.438 121.223 -0.104 0.000 2.187 115 L HA -0.229 4.111 4.340 0.000 0.000 0.213 115 L C 2.417 179.026 176.870 -0.435 0.000 1.100 115 L CA 2.084 56.691 54.840 -0.389 0.000 0.765 115 L CB -0.973 40.963 42.059 -0.204 0.000 0.904 115 L HN 0.436 nan 8.230 nan 0.000 0.437 116 S N -0.341 114.984 115.700 -0.625 0.000 2.500 116 S HA -0.101 4.369 4.470 0.000 0.000 0.239 116 S C 1.812 176.262 174.600 -0.250 0.000 0.989 116 S CA 0.651 58.514 58.200 -0.562 0.000 0.951 116 S CB -0.531 62.102 63.200 -0.945 0.000 0.759 116 S HN 0.415 nan 8.310 nan 0.000 0.523 117 L N 0.835 121.976 121.223 -0.136 0.000 2.265 117 L HA 0.000 4.340 4.340 0.000 0.000 0.215 117 L C 2.854 179.791 176.870 0.112 0.000 1.117 117 L CA 0.965 55.800 54.840 -0.008 0.000 0.782 117 L CB -0.778 41.296 42.059 0.025 0.000 0.914 117 L HN 0.477 nan 8.230 nan 0.000 0.441 118 A N -0.253 122.594 122.820 0.045 0.000 2.216 118 A HA -0.013 4.307 4.320 0.000 0.000 0.214 118 A C 1.975 179.571 177.584 0.019 0.000 1.160 118 A CA 0.879 52.928 52.037 0.020 0.000 0.725 118 A CB -0.312 18.519 19.000 -0.282 0.000 0.784 118 A HN 0.448 nan 8.150 nan 0.000 0.472 119 L N -2.254 118.969 121.223 -0.000 0.000 2.640 119 L HA 0.299 4.639 4.340 0.000 0.000 0.230 119 L C 1.614 178.515 176.870 0.053 0.000 1.123 119 L CA 0.314 55.172 54.840 0.030 0.000 0.900 119 L CB 0.358 42.423 42.059 0.010 0.000 1.146 119 L HN 0.433 nan 8.230 nan 0.000 0.484 120 G N -1.142 107.687 108.800 0.049 0.000 3.009 120 G HA2 0.040 4.000 3.960 0.000 0.000 0.193 120 G HA3 0.040 4.000 3.960 0.000 0.000 0.193 120 G C 0.830 175.777 174.900 0.079 0.000 1.636 120 G CA 0.583 45.723 45.100 0.065 0.000 0.832 120 G HN -0.115 nan 8.290 nan 0.000 0.795 121 T N 1.468 116.068 114.554 0.076 0.000 2.737 121 T HA -0.053 4.297 4.350 0.000 0.000 0.269 121 T C 1.460 176.202 174.700 0.071 0.000 1.040 121 T CA 1.064 63.217 62.100 0.087 0.000 1.142 121 T CB -0.217 68.717 68.868 0.109 0.000 0.861 121 T HN 0.186 nan 8.240 nan 0.000 0.456 122 I N 1.346 121.960 120.570 0.073 0.000 3.478 122 I HA 0.450 4.620 4.170 0.000 0.000 0.347 122 I C 0.901 177.096 176.117 0.130 0.000 1.443 122 I CA -0.562 60.789 61.300 0.085 0.000 1.097 122 I CB 0.093 38.150 38.000 0.096 0.000 1.598 122 I HN 0.199 nan 8.210 nan 0.000 0.474 123 G N 0.477 109.333 108.800 0.094 0.000 2.753 123 G HA2 0.183 4.143 3.960 0.000 0.000 0.303 123 G HA3 0.183 4.143 3.960 0.000 0.000 0.303 123 G C 0.340 175.298 174.900 0.098 0.000 1.242 123 G CA -0.399 44.761 45.100 0.100 0.000 0.810 123 G HN -0.072 nan 8.290 nan 0.000 0.515 124 M N 0.515 120.181 119.600 0.111 0.000 2.088 124 M HA -0.062 4.418 4.480 0.000 0.000 0.256 124 M C -0.551 175.805 176.300 0.094 0.000 1.071 124 M CA 2.411 57.773 55.300 0.103 0.000 1.097 124 M CB -1.523 31.142 32.600 0.107 0.000 1.315 124 M HN 0.223 nan 8.290 nan 0.000 0.406 125 P HA -0.060 nan 4.420 nan 0.000 0.216 125 P C 1.455 178.823 177.300 0.112 0.000 1.153 125 P CA 2.076 65.245 63.100 0.115 0.000 0.848 125 P CB -0.587 31.182 31.700 0.115 0.000 0.787 126 G N -0.217 108.641 108.800 0.096 0.000 2.418 126 G HA2 -0.226 3.735 3.960 0.000 0.000 0.217 126 G HA3 -0.226 3.735 3.960 0.000 0.000 0.217 126 G C 1.474 176.420 174.900 0.076 0.000 1.158 126 G CA 0.578 45.730 45.100 0.087 0.000 0.771 126 G HN 0.222 nan 8.290 nan 0.000 0.545 127 L N 0.438 121.700 121.223 0.066 0.000 2.093 127 L HA -0.053 4.288 4.340 0.000 0.000 0.208 127 L C 3.177 180.159 176.870 0.187 0.000 1.085 127 L CA 1.387 56.258 54.840 0.052 0.000 0.755 127 L CB -0.662 41.489 42.059 0.154 0.000 0.904 127 L HN 0.161 nan 8.230 nan 0.000 0.435 128 T N -0.013 114.683 114.554 0.237 0.000 2.708 128 T HA -0.189 4.161 4.350 0.000 0.000 0.266 128 T C 2.051 177.028 174.700 0.462 0.000 1.037 128 T CA 1.384 63.724 62.100 0.400 0.000 1.146 128 T CB -0.278 68.779 68.868 0.316 0.000 0.865 128 T HN 0.441 nan 8.240 nan 0.000 0.435 129 A N 0.406 123.377 122.820 0.252 0.000 1.902 129 A HA -0.108 4.212 4.320 0.000 0.000 0.217 129 A C 2.081 179.689 177.584 0.040 0.000 1.181 129 A CA 1.609 53.677 52.037 0.051 0.000 0.623 129 A CB -1.078 17.874 19.000 -0.080 0.000 0.818 129 A HN 0.599 nan 8.150 nan 0.000 0.443 130 Y N -0.677 119.535 120.300 -0.148 0.000 2.070 130 Y HA -0.242 4.308 4.550 0.000 0.000 0.279 130 Y C 2.045 177.662 175.900 -0.472 0.000 1.134 130 Y CA 2.434 60.334 58.100 -0.333 0.000 1.113 130 Y CB -0.414 37.715 38.460 -0.553 0.000 0.981 130 Y HN 0.282 nan 8.280 nan 0.000 0.487 131 F N -0.080 119.801 119.950 -0.115 0.000 2.234 131 F HA 0.007 4.534 4.527 0.000 0.000 0.299 131 F C 2.555 177.967 175.800 -0.646 0.000 1.087 131 F CA 1.147 58.747 58.000 -0.667 0.000 1.340 131 F CB -1.272 36.724 39.000 -1.673 0.000 1.031 131 F HN 0.134 nan 8.300 nan 0.000 0.500 132 G N -0.002 108.624 108.800 -0.290 0.000 2.418 132 G HA2 -0.234 3.727 3.960 0.000 0.000 0.217 132 G HA3 -0.234 3.727 3.960 0.000 0.000 0.217 132 G C 1.650 176.517 174.900 -0.054 0.000 1.158 132 G CA 1.061 45.882 45.100 -0.466 0.000 0.771 132 G HN 0.334 nan 8.290 nan 0.000 0.545 133 L N -0.049 121.240 121.223 0.109 0.000 2.102 133 L HA 0.333 4.673 4.340 0.000 0.000 0.202 133 L C 2.589 179.395 176.870 -0.105 0.000 1.076 133 L CA 1.063 55.925 54.840 0.036 0.000 0.761 133 L CB -0.224 41.802 42.059 -0.054 0.000 0.921 133 L HN 0.154 nan 8.230 nan 0.000 0.444 134 L N -0.904 120.180 121.223 -0.232 0.000 2.240 134 L HA -0.019 4.321 4.340 0.000 0.000 0.211 134 L C 2.236 179.025 176.870 -0.135 0.000 1.106 134 L CA 0.844 55.533 54.840 -0.251 0.000 0.793 134 L CB -0.289 41.475 42.059 -0.492 0.000 0.927 134 L HN 0.337 nan 8.230 nan 0.000 0.446 135 E N -0.200 119.932 120.200 -0.113 0.000 2.207 135 E HA -0.030 4.320 4.350 0.000 0.000 0.197 135 E C 2.001 178.618 176.600 0.028 0.000 0.914 135 E CA 0.588 57.000 56.400 0.021 0.000 0.914 135 E CB 0.025 29.818 29.700 0.155 0.000 0.893 135 E HN 0.030 nan 8.360 nan 0.000 0.479 136 V N 0.274 120.143 119.914 -0.073 0.000 2.270 136 V HA -0.246 3.874 4.120 0.000 0.000 0.245 136 V C 2.506 178.580 176.094 -0.033 0.000 1.043 136 V CA 1.786 64.042 62.300 -0.074 0.000 1.014 136 V CB -0.583 31.068 31.823 -0.287 0.000 0.645 136 V HN 0.415 nan 8.190 nan 0.000 0.447 137 C N 0.252 119.526 119.300 -0.044 0.000 2.450 137 C HA 0.239 4.699 4.460 0.000 0.000 0.279 137 C C 2.055 177.055 174.990 0.016 0.000 1.335 137 C CA 0.711 59.736 59.018 0.013 0.000 1.749 137 C CB -1.259 26.510 27.740 0.048 0.000 1.963 137 C HN 0.953 nan 8.230 nan 0.000 0.501 138 G N 0.684 109.479 108.800 -0.008 0.000 2.221 138 G HA2 -0.192 3.768 3.960 0.000 0.000 0.265 138 G HA3 -0.192 3.768 3.960 0.000 0.000 0.265 138 G C 0.128 175.020 174.900 -0.014 0.000 1.041 138 G CA 0.438 45.535 45.100 -0.006 0.000 0.807 138 G HN 1.198 nan 8.290 nan 0.000 0.502 139 V N -2.705 117.191 119.914 -0.030 0.000 2.673 139 V HA 0.577 4.697 4.120 0.000 0.000 0.303 139 V C 0.986 177.052 176.094 -0.048 0.000 1.046 139 V CA 0.442 62.721 62.300 -0.035 0.000 1.126 139 V CB 1.352 33.143 31.823 -0.053 0.000 0.934 139 V HN 0.186 nan 8.190 nan 0.000 0.487 140 K N 2.928 123.307 120.400 -0.035 0.000 2.438 140 K HA 0.414 4.734 4.320 0.000 0.000 0.206 140 K C 0.585 177.161 176.600 -0.039 0.000 1.081 140 K CA 0.632 56.898 56.287 -0.035 0.000 1.053 140 K CB 1.086 33.574 32.500 -0.020 0.000 0.908 140 K HN 1.528 nan 8.250 nan 0.000 0.556 141 G N -0.406 108.367 108.800 -0.044 0.000 2.841 141 G HA2 0.237 4.198 3.960 0.000 0.000 0.684 141 G HA3 0.237 4.198 3.960 0.000 0.000 0.684 141 G C 0.394 175.273 174.900 -0.034 0.000 1.273 141 G CA -0.060 45.011 45.100 -0.048 0.000 0.811 141 G HN 0.313 nan 8.290 nan 0.000 0.631 142 G N 0.292 109.070 108.800 -0.038 0.000 2.199 142 G HA2 -0.112 3.848 3.960 0.000 0.000 0.254 142 G HA3 -0.112 3.848 3.960 0.000 0.000 0.254 142 G C 0.356 175.245 174.900 -0.018 0.000 0.982 142 G CA 1.316 46.399 45.100 -0.028 0.000 0.632 142 G HN 1.333 nan 8.290 nan 0.000 0.529 143 E N 0.528 120.721 120.200 -0.013 0.000 2.342 143 E HA 0.596 4.947 4.350 0.000 0.000 0.257 143 E C 0.118 176.726 176.600 0.014 0.000 1.150 143 E CA 0.210 56.615 56.400 0.009 0.000 0.926 143 E CB 0.593 30.308 29.700 0.025 0.000 1.074 143 E HN 0.100 nan 8.360 nan 0.000 0.449 144 T N 0.918 115.498 114.554 0.044 0.000 2.756 144 T HA 0.423 4.774 4.350 0.000 0.000 0.290 144 T C -0.800 174.014 174.700 0.191 0.000 0.985 144 T CA -0.663 61.482 62.100 0.074 0.000 0.955 144 T CB 0.563 69.428 68.868 -0.005 0.000 0.930 144 T HN 0.106 nan 8.240 nan 0.000 0.451 145 V N 4.831 124.853 119.914 0.181 0.000 2.459 145 V HA 0.516 4.636 4.120 0.000 0.000 0.295 145 V C -0.345 175.905 176.094 0.259 0.000 1.029 145 V CA -0.949 61.473 62.300 0.203 0.000 0.874 145 V CB 1.599 33.466 31.823 0.072 0.000 0.985 145 V HN 0.656 nan 8.190 nan 0.000 0.438 146 L N 6.521 127.914 121.223 0.284 0.000 2.309 146 L HA 0.798 5.138 4.340 0.000 0.000 0.282 146 L C -0.572 176.519 176.870 0.368 0.000 1.036 146 L CA 0.054 55.025 54.840 0.219 0.000 0.806 146 L CB 1.808 43.769 42.059 -0.164 0.000 1.220 146 L HN 0.459 nan 8.230 nan 0.000 0.429 147 V N 3.642 123.746 119.914 0.317 0.000 2.525 147 V HA 0.574 4.694 4.120 0.000 0.000 0.299 147 V C -0.184 176.029 176.094 0.198 0.000 1.034 147 V CA -0.524 61.944 62.300 0.281 0.000 0.863 147 V CB 1.688 33.624 31.823 0.190 0.000 0.999 147 V HN 0.912 nan 8.190 nan 0.000 0.423 148 S N 2.853 118.637 115.700 0.140 0.000 2.646 148 S HA 0.729 5.199 4.470 0.000 0.000 0.276 148 S C 0.852 175.357 174.600 -0.158 0.000 1.222 148 S CA -0.008 58.071 58.200 -0.203 0.000 1.014 148 S CB 1.585 64.511 63.200 -0.456 0.000 0.991 148 S HN 2.449 nan 8.310 nan 0.000 0.533 149 A N -0.298 122.371 122.820 -0.251 0.000 2.745 149 A HA -0.123 4.197 4.320 0.000 0.000 0.296 149 A C 1.566 179.124 177.584 -0.043 0.000 1.500 149 A CA 0.866 52.839 52.037 -0.108 0.000 0.766 149 A CB -2.236 16.722 19.000 -0.069 0.000 1.030 149 A HN 1.981 nan 8.150 nan 0.000 0.489 150 A N -0.967 121.812 122.820 -0.068 0.000 2.076 150 A HA 0.215 4.535 4.320 0.000 0.000 0.220 150 A C 2.172 179.707 177.584 -0.083 0.000 1.160 150 A CA 1.965 53.974 52.037 -0.047 0.000 0.653 150 A CB -0.510 18.422 19.000 -0.112 0.000 0.801 150 A HN 2.207 nan 8.150 nan 0.000 0.455 151 A N -0.726 122.062 122.820 -0.054 0.000 2.275 151 A HA 0.504 4.824 4.320 0.000 0.000 0.212 151 A C 1.303 178.942 177.584 0.091 0.000 1.201 151 A CA 0.613 52.679 52.037 0.048 0.000 0.843 151 A CB -0.637 18.389 19.000 0.043 0.000 0.873 151 A HN 0.643 nan 8.150 nan 0.000 0.492 152 G N -2.163 106.676 108.800 0.065 0.000 2.588 152 G HA2 0.427 4.387 3.960 0.000 0.000 0.281 152 G HA3 0.427 4.387 3.960 0.000 0.000 0.281 152 G C 1.186 176.148 174.900 0.104 0.000 1.236 152 G CA 0.089 45.236 45.100 0.078 0.000 0.969 152 G HN 0.486 nan 8.290 nan 0.000 0.504 153 A N -1.041 121.843 122.820 0.106 0.000 1.883 153 A HA -0.039 4.281 4.320 0.000 0.000 0.217 153 A C 2.496 180.140 177.584 0.100 0.000 1.186 153 A CA 2.250 54.355 52.037 0.114 0.000 0.624 153 A CB -0.694 18.373 19.000 0.112 0.000 0.822 153 A HN 0.509 nan 8.150 nan 0.000 0.444 154 V N -0.333 119.634 119.914 0.089 0.000 2.302 154 V HA -0.080 4.040 4.120 0.000 0.000 0.243 154 V C 2.873 178.937 176.094 -0.050 0.000 1.036 154 V CA 1.729 64.060 62.300 0.052 0.000 1.020 154 V CB -1.626 30.274 31.823 0.129 0.000 0.657 154 V HN 0.591 nan 8.190 nan 0.000 0.453 155 G N 0.088 108.878 108.800 -0.017 0.000 2.513 155 G HA2 -0.297 3.664 3.960 0.000 0.000 0.219 155 G HA3 -0.297 3.664 3.960 0.000 0.000 0.219 155 G C 1.828 176.775 174.900 0.078 0.000 1.160 155 G CA 1.464 46.551 45.100 -0.022 0.000 0.767 155 G HN 0.511 nan 8.290 nan 0.000 0.571 156 S N -0.087 115.687 115.700 0.123 0.000 2.383 156 S HA -0.120 4.350 4.470 0.000 0.000 0.229 156 S C 2.458 177.142 174.600 0.139 0.000 1.030 156 S CA 1.283 59.598 58.200 0.192 0.000 1.002 156 S CB -0.222 63.116 63.200 0.229 0.000 0.829 156 S HN 0.219 nan 8.310 nan 0.000 0.467 157 V N 1.221 121.171 119.914 0.060 0.000 2.379 157 V HA -0.084 4.036 4.120 0.000 0.000 0.245 157 V C 2.301 178.337 176.094 -0.097 0.000 1.044 157 V CA 1.062 63.371 62.300 0.014 0.000 1.036 157 V CB -0.749 31.098 31.823 0.040 0.000 0.664 157 V HN 0.326 nan 8.190 nan 0.000 0.453 158 V N 1.342 121.134 119.914 -0.204 0.000 2.255 158 V HA -0.243 3.877 4.120 0.000 0.000 0.247 158 V C 2.690 178.604 176.094 -0.301 0.000 1.051 158 V CA 2.444 64.532 62.300 -0.353 0.000 1.018 158 V CB -1.539 29.874 31.823 -0.684 0.000 0.641 158 V HN 0.601 nan 8.190 nan 0.000 0.445 159 G N -1.183 107.453 108.800 -0.274 0.000 2.440 159 G HA2 -0.272 3.688 3.960 0.000 0.000 0.218 159 G HA3 -0.272 3.688 3.960 0.000 0.000 0.218 159 G C 1.499 176.082 174.900 -0.527 0.000 1.154 159 G CA 0.856 45.561 45.100 -0.658 0.000 0.767 159 G HN 0.579 nan 8.290 nan 0.000 0.552 160 Q N -0.336 119.297 119.800 -0.278 0.000 2.172 160 Q HA 0.090 4.431 4.340 0.000 0.000 0.200 160 Q C 2.592 178.402 176.000 -0.316 0.000 0.964 160 Q CA 0.672 56.333 55.803 -0.236 0.000 0.855 160 Q CB -0.098 28.576 28.738 -0.108 0.000 0.918 160 Q HN 0.525 nan 8.270 nan 0.000 0.444 161 I N 0.635 121.010 120.570 -0.326 0.000 2.286 161 I HA -0.219 3.951 4.170 0.000 0.000 0.245 161 I C 2.429 178.302 176.117 -0.405 0.000 1.104 161 I CA 0.745 61.772 61.300 -0.455 0.000 1.397 161 I CB -0.393 37.386 38.000 -0.367 0.000 1.072 161 I HN 0.135 nan 8.210 nan 0.000 0.417 162 A N 0.888 123.510 122.820 -0.330 0.000 1.908 162 A HA -0.215 4.105 4.320 0.000 0.000 0.218 162 A C 2.314 179.738 177.584 -0.267 0.000 1.181 162 A CA 1.564 53.437 52.037 -0.273 0.000 0.627 162 A CB -0.354 18.491 19.000 -0.258 0.000 0.818 162 A HN 0.197 nan 8.150 nan 0.000 0.445 163 K N -0.174 120.046 120.400 -0.301 0.000 2.026 163 K HA -0.141 4.179 4.320 0.000 0.000 0.208 163 K C 1.914 178.370 176.600 -0.239 0.000 1.048 163 K CA 1.686 57.822 56.287 -0.252 0.000 0.929 163 K CB -0.885 31.465 32.500 -0.251 0.000 0.713 163 K HN 0.664 nan 8.250 nan 0.000 0.439 164 L N -0.573 120.463 121.223 -0.313 0.000 2.275 164 L HA 0.042 4.382 4.340 0.000 0.000 0.215 164 L C 1.475 178.178 176.870 -0.279 0.000 1.119 164 L CA 1.548 56.191 54.840 -0.329 0.000 0.790 164 L CB -0.354 41.394 42.059 -0.518 0.000 0.919 164 L HN -0.195 nan 8.230 nan 0.000 0.443 165 K N 1.038 121.275 120.400 -0.271 0.000 2.458 165 K HA 0.297 4.617 4.320 0.000 0.000 0.194 165 K C 1.219 177.737 176.600 -0.137 0.000 1.024 165 K CA 0.601 56.770 56.287 -0.195 0.000 1.108 165 K CB -0.092 32.288 32.500 -0.200 0.000 0.846 165 K HN 0.572 nan 8.250 nan 0.000 0.518 166 G N 1.369 110.087 108.800 -0.137 0.000 2.160 166 G HA2 -0.259 3.701 3.960 0.000 0.000 0.244 166 G HA3 -0.259 3.701 3.960 0.000 0.000 0.244 166 G C 0.294 175.141 174.900 -0.088 0.000 1.022 166 G CA 0.181 45.221 45.100 -0.101 0.000 0.741 166 G HN 0.292 nan 8.290 nan 0.000 0.508 167 C N -0.422 118.815 119.300 -0.105 0.000 2.325 167 C HA 0.766 5.227 4.460 0.000 0.000 0.370 167 C C 0.849 175.790 174.990 -0.081 0.000 1.217 167 C CA -0.836 58.133 59.018 -0.082 0.000 2.254 167 C CB 1.616 29.304 27.740 -0.086 0.000 2.282 167 C HN 0.641 nan 8.230 nan 0.000 0.564 168 K N 0.855 121.226 120.400 -0.049 0.000 2.201 168 K HA 0.611 4.931 4.320 0.000 0.000 0.278 168 K C -1.435 175.148 176.600 -0.029 0.000 1.027 168 K CA -0.172 56.094 56.287 -0.035 0.000 0.909 168 K CB 0.633 33.126 32.500 -0.013 0.000 1.062 168 K HN 0.552 nan 8.250 nan 0.000 0.465 169 V N 4.734 124.611 119.914 -0.063 0.000 2.487 169 V HA 0.349 4.469 4.120 0.000 0.000 0.298 169 V C -0.729 175.384 176.094 0.032 0.000 1.028 169 V CA -0.980 61.255 62.300 -0.110 0.000 0.860 169 V CB 1.650 33.227 31.823 -0.410 0.000 0.991 169 V HN 0.542 nan 8.190 nan 0.000 0.427 170 V N 3.428 123.449 119.914 0.177 0.000 2.448 170 V HA 0.854 4.974 4.120 0.000 0.000 0.295 170 V C 0.586 176.913 176.094 0.389 0.000 1.025 170 V CA -0.284 62.218 62.300 0.337 0.000 0.859 170 V CB 1.797 33.892 31.823 0.454 0.000 0.988 170 V HN 0.977 nan 8.190 nan 0.000 0.431 171 G N 2.699 111.776 108.800 0.461 0.000 2.495 171 G HA2 0.726 4.686 3.960 0.000 0.000 0.318 171 G HA3 0.726 4.686 3.960 0.000 0.000 0.318 171 G C -0.792 174.023 174.900 -0.141 0.000 1.257 171 G CA -0.508 44.760 45.100 0.280 0.000 0.962 171 G HN 1.081 nan 8.290 nan 0.000 0.483 172 A N 0.661 123.326 122.820 -0.258 0.000 2.304 172 A HA 0.913 5.233 4.320 0.000 0.000 0.314 172 A C 0.194 177.627 177.584 -0.252 0.000 1.187 172 A CA 0.015 51.717 52.037 -0.559 0.000 0.810 172 A CB 1.108 19.800 19.000 -0.513 0.000 1.183 172 A HN 1.778 nan 8.150 nan 0.000 0.487 173 A N 1.284 124.031 122.820 -0.121 0.000 2.437 173 A HA 0.784 5.104 4.320 0.000 0.000 0.292 173 A C 0.785 178.441 177.584 0.120 0.000 1.173 173 A CA -0.136 51.916 52.037 0.025 0.000 0.785 173 A CB 0.928 19.880 19.000 -0.081 0.000 1.351 173 A HN 1.549 nan 8.150 nan 0.000 0.431 174 G N -0.433 108.409 108.800 0.069 0.000 3.284 174 G HA2 0.438 4.398 3.960 0.000 0.000 0.236 174 G HA3 0.438 4.398 3.960 0.000 0.000 0.236 174 G C 0.292 175.099 174.900 -0.154 0.000 1.158 174 G CA 0.929 45.946 45.100 -0.139 0.000 0.774 174 G HN 1.664 nan 8.290 nan 0.000 0.545 175 S N -1.627 114.013 115.700 -0.100 0.000 2.567 175 S HA 0.303 4.773 4.470 0.000 0.000 0.270 175 S C -0.365 174.200 174.600 -0.058 0.000 1.152 175 S CA -0.593 57.558 58.200 -0.081 0.000 0.835 175 S CB 1.473 64.632 63.200 -0.068 0.000 1.115 175 S HN -0.144 nan 8.310 nan 0.000 0.459 176 D N 1.083 121.456 120.400 -0.045 0.000 2.178 176 D HA -0.041 4.599 4.640 0.000 0.000 0.202 176 D C 1.588 177.870 176.300 -0.031 0.000 0.974 176 D CA 1.431 55.414 54.000 -0.028 0.000 0.841 176 D CB -0.124 40.664 40.800 -0.020 0.000 0.953 176 D HN 0.801 nan 8.370 nan 0.000 0.478 177 E N 1.036 121.209 120.200 -0.044 0.000 2.077 177 E HA -0.203 4.147 4.350 0.000 0.000 0.193 177 E C 1.677 178.253 176.600 -0.040 0.000 0.989 177 E CA 1.027 57.395 56.400 -0.053 0.000 0.800 177 E CB 0.165 29.818 29.700 -0.080 0.000 0.746 177 E HN 0.143 nan 8.360 nan 0.000 0.452 178 K N 0.115 120.490 120.400 -0.043 0.000 2.097 178 K HA -0.123 4.198 4.320 0.000 0.000 0.206 178 K C 2.130 178.726 176.600 -0.007 0.000 1.049 178 K CA 1.076 57.358 56.287 -0.008 0.000 0.933 178 K CB -0.032 32.449 32.500 -0.032 0.000 0.717 178 K HN 0.214 nan 8.250 nan 0.000 0.442 179 I N 1.272 121.818 120.570 -0.040 0.000 2.226 179 I HA -0.230 3.940 4.170 0.000 0.000 0.245 179 I C 2.480 178.569 176.117 -0.047 0.000 1.100 179 I CA 1.339 62.605 61.300 -0.057 0.000 1.374 179 I CB -1.566 36.424 38.000 -0.017 0.000 1.057 179 I HN 0.088 nan 8.210 nan 0.000 0.413 180 A N 0.317 123.128 122.820 -0.015 0.000 1.877 180 A HA -0.284 4.036 4.320 0.000 0.000 0.216 180 A C 2.396 179.978 177.584 -0.003 0.000 1.186 180 A CA 1.645 53.677 52.037 -0.008 0.000 0.620 180 A CB -1.216 17.783 19.000 -0.003 0.000 0.822 180 A HN 0.471 nan 8.150 nan 0.000 0.443 181 Y N 0.724 120.949 120.300 -0.125 0.000 2.128 181 Y HA -0.216 4.334 4.550 0.000 0.000 0.284 181 Y C 1.941 177.753 175.900 -0.147 0.000 1.154 181 Y CA 1.877 59.890 58.100 -0.144 0.000 1.149 181 Y CB -0.540 37.812 38.460 -0.179 0.000 0.976 181 Y HN 0.220 nan 8.280 nan 0.000 0.505 182 L N 0.073 121.061 121.223 -0.392 0.000 2.042 182 L HA -0.264 4.076 4.340 0.000 0.000 0.210 182 L C 2.515 179.220 176.870 -0.275 0.000 1.076 182 L CA 1.590 56.060 54.840 -0.618 0.000 0.749 182 L CB -0.597 40.981 42.059 -0.801 0.000 0.893 182 L HN 0.130 nan 8.230 nan 0.000 0.432 183 K N -0.255 120.059 120.400 -0.143 0.000 2.148 183 K HA -0.139 4.181 4.320 0.000 0.000 0.204 183 K C 2.101 178.669 176.600 -0.053 0.000 1.050 183 K CA 0.953 57.220 56.287 -0.034 0.000 0.942 183 K CB -0.219 32.272 32.500 -0.015 0.000 0.724 183 K HN 0.367 nan 8.250 nan 0.000 0.446 184 Q N 0.517 120.251 119.800 -0.111 0.000 2.172 184 Q HA -0.042 4.298 4.340 0.000 0.000 0.200 184 Q C 2.032 177.956 176.000 -0.126 0.000 0.964 184 Q CA 0.903 56.646 55.803 -0.099 0.000 0.855 184 Q CB -0.088 28.606 28.738 -0.073 0.000 0.918 184 Q HN 0.552 nan 8.270 nan 0.000 0.444 185 I N -4.293 116.147 120.570 -0.215 0.000 3.812 185 I HA 0.378 4.548 4.170 0.000 0.000 0.320 185 I C 0.877 176.980 176.117 -0.023 0.000 1.276 185 I CA 0.675 61.883 61.300 -0.153 0.000 1.164 185 I CB 0.068 37.901 38.000 -0.279 0.000 1.009 185 I HN 0.133 nan 8.210 nan 0.000 0.431 186 G N 1.032 109.841 108.800 0.014 0.000 2.184 186 G HA2 -0.227 3.733 3.960 0.000 0.000 0.206 186 G HA3 -0.227 3.733 3.960 0.000 0.000 0.206 186 G C 0.008 174.942 174.900 0.057 0.000 0.995 186 G CA -0.548 44.561 45.100 0.015 0.000 0.651 186 G HN 0.366 nan 8.290 nan 0.000 0.511 187 F N 1.880 121.768 119.950 -0.104 0.000 2.529 187 F HA 0.224 4.751 4.527 0.000 0.000 0.365 187 F C 1.634 177.416 175.800 -0.030 0.000 1.102 187 F CA 0.120 58.083 58.000 -0.063 0.000 1.271 187 F CB 0.660 39.624 39.000 -0.061 0.000 1.120 187 F HN 0.010 nan 8.300 nan 0.000 0.579 188 D N 2.262 122.722 120.400 0.100 0.000 2.183 188 D HA 0.034 4.674 4.640 0.000 0.000 0.203 188 D C 0.435 176.808 176.300 0.122 0.000 0.969 188 D CA 0.903 54.949 54.000 0.076 0.000 0.842 188 D CB 0.243 41.063 40.800 0.033 0.000 0.957 188 D HN 0.424 nan 8.370 nan 0.000 0.484 189 A N -0.164 122.771 122.820 0.193 0.000 2.549 189 A HA 0.708 5.028 4.320 0.000 0.000 0.297 189 A C -1.505 176.244 177.584 0.276 0.000 1.061 189 A CA -0.284 51.882 52.037 0.215 0.000 0.690 189 A CB 2.207 21.341 19.000 0.224 0.000 1.287 189 A HN 0.073 nan 8.150 nan 0.000 0.402 190 A N 0.926 123.887 122.820 0.236 0.000 2.517 190 A HA 0.875 5.195 4.320 0.000 0.000 0.297 190 A C -1.053 176.671 177.584 0.234 0.000 1.050 190 A CA -0.381 51.750 52.037 0.156 0.000 0.694 190 A CB 0.759 19.756 19.000 -0.006 0.000 1.277 190 A HN 2.106 nan 8.150 nan 0.000 0.400 191 F N 0.442 120.449 119.950 0.095 0.000 2.631 191 F HA 0.705 5.232 4.527 0.000 0.000 0.308 191 F C -0.687 175.179 175.800 0.109 0.000 1.097 191 F CA -1.197 56.858 58.000 0.092 0.000 0.952 191 F CB 1.496 40.563 39.000 0.112 0.000 1.307 191 F HN 0.409 nan 8.300 nan 0.000 0.450 192 N N 2.257 121.095 118.700 0.231 0.000 2.402 192 N HA 0.046 4.786 4.740 0.000 0.000 0.252 192 N C 0.400 176.045 175.510 0.226 0.000 1.118 192 N CA -0.410 52.688 53.050 0.080 0.000 0.945 192 N CB 0.324 38.822 38.487 0.018 0.000 1.147 192 N HN 0.848 nan 8.380 nan 0.000 0.495 193 Y N 3.058 123.462 120.300 0.173 0.000 2.497 193 Y HA 0.119 4.670 4.550 0.000 0.000 0.292 193 Y C 1.211 177.254 175.900 0.238 0.000 1.137 193 Y CA 0.855 59.168 58.100 0.356 0.000 1.285 193 Y CB -0.001 38.664 38.460 0.342 0.000 0.991 193 Y HN 0.351 nan 8.280 nan 0.000 0.556 194 K N 0.359 120.472 120.400 -0.478 0.000 2.305 194 K HA 0.013 4.333 4.320 0.000 0.000 0.199 194 K C 1.434 177.985 176.600 -0.082 0.000 1.047 194 K CA 1.386 57.483 56.287 -0.316 0.000 0.976 194 K CB -0.038 32.198 32.500 -0.439 0.000 0.765 194 K HN 0.523 nan 8.250 nan 0.000 0.474 195 T N -1.383 113.153 114.554 -0.031 0.000 3.092 195 T HA 0.140 4.490 4.350 0.000 0.000 0.258 195 T C 0.656 175.386 174.700 0.051 0.000 1.031 195 T CA -0.576 61.530 62.100 0.010 0.000 0.925 195 T CB -0.534 68.334 68.868 0.001 0.000 1.036 195 T HN -0.035 nan 8.240 nan 0.000 0.544 196 V N 0.984 120.956 119.914 0.098 0.000 2.872 196 V HA 0.326 4.446 4.120 0.000 0.000 0.307 196 V C 1.501 177.614 176.094 0.031 0.000 1.072 196 V CA -0.179 62.166 62.300 0.074 0.000 1.148 196 V CB 0.279 32.164 31.823 0.103 0.000 0.954 196 V HN 0.286 nan 8.190 nan 0.000 0.490 197 N N 2.278 120.978 118.700 -0.001 0.000 2.173 197 N HA -0.044 4.696 4.740 0.000 0.000 0.184 197 N C 0.728 176.231 175.510 -0.011 0.000 1.025 197 N CA 1.378 54.425 53.050 -0.006 0.000 0.852 197 N CB 0.219 38.695 38.487 -0.017 0.000 0.998 197 N HN 0.949 nan 8.380 nan 0.000 0.427 198 S N -0.500 115.180 115.700 -0.032 0.000 2.736 198 S HA 0.301 4.771 4.470 0.000 0.000 0.285 198 S C 0.349 174.905 174.600 -0.074 0.000 1.163 198 S CA -0.743 57.431 58.200 -0.042 0.000 1.025 198 S CB 0.580 63.749 63.200 -0.051 0.000 1.030 198 S HN 0.216 nan 8.310 nan 0.000 0.486 199 L N 5.234 126.426 121.223 -0.052 0.000 2.083 199 L HA 0.076 4.416 4.340 0.000 0.000 0.209 199 L C 2.251 179.025 176.870 -0.161 0.000 1.083 199 L CA 2.510 57.298 54.840 -0.087 0.000 0.752 199 L CB -0.751 41.272 42.059 -0.059 0.000 0.899 199 L HN 0.957 nan 8.230 nan 0.000 0.433 200 E N -0.825 119.301 120.200 -0.123 0.000 2.058 200 E HA -0.253 4.097 4.350 0.000 0.000 0.194 200 E C 1.872 178.409 176.600 -0.105 0.000 0.997 200 E CA 1.492 57.826 56.400 -0.110 0.000 0.801 200 E CB -0.034 29.619 29.700 -0.079 0.000 0.746 200 E HN 0.504 nan 8.360 nan 0.000 0.450 201 E N 0.186 120.323 120.200 -0.105 0.000 2.106 201 E HA -0.128 4.222 4.350 0.000 0.000 0.192 201 E C 1.920 178.430 176.600 -0.149 0.000 0.984 201 E CA 0.947 57.286 56.400 -0.101 0.000 0.806 201 E CB -0.297 29.354 29.700 -0.082 0.000 0.750 201 E HN 0.397 nan 8.360 nan 0.000 0.458 202 A N 1.177 123.851 122.820 -0.243 0.000 1.902 202 A HA -0.135 4.186 4.320 0.000 0.000 0.217 202 A C 2.379 179.722 177.584 -0.403 0.000 1.181 202 A CA 1.077 52.849 52.037 -0.441 0.000 0.623 202 A CB -0.702 17.823 19.000 -0.792 0.000 0.818 202 A HN 0.188 nan 8.150 nan 0.000 0.443 203 L N -0.829 120.233 121.223 -0.268 0.000 2.093 203 L HA -0.192 4.148 4.340 0.000 0.000 0.208 203 L C 2.600 179.527 176.870 0.094 0.000 1.085 203 L CA 1.616 56.460 54.840 0.008 0.000 0.755 203 L CB -0.399 41.667 42.059 0.012 0.000 0.904 203 L HN 0.368 nan 8.230 nan 0.000 0.435 204 K N 0.070 120.464 120.400 -0.010 0.000 2.025 204 K HA -0.214 4.106 4.320 0.000 0.000 0.207 204 K C 2.165 178.743 176.600 -0.037 0.000 1.049 204 K CA 1.229 57.502 56.287 -0.024 0.000 0.933 204 K CB -0.110 32.365 32.500 -0.042 0.000 0.714 204 K HN 0.162 nan 8.250 nan 0.000 0.438 205 K N 1.090 121.457 120.400 -0.055 0.000 2.009 205 K HA -0.163 4.157 4.320 0.000 0.000 0.210 205 K C 2.191 178.784 176.600 -0.011 0.000 1.049 205 K CA 1.409 57.669 56.287 -0.045 0.000 0.929 205 K CB -0.172 32.287 32.500 -0.068 0.000 0.714 205 K HN 0.117 nan 8.250 nan 0.000 0.440 206 A N 0.190 123.023 122.820 0.022 0.000 1.917 206 A HA -0.105 4.216 4.320 0.000 0.000 0.219 206 A C 1.281 178.907 177.584 0.070 0.000 1.182 206 A CA 1.854 53.964 52.037 0.122 0.000 0.633 206 A CB -0.237 18.936 19.000 0.288 0.000 0.819 206 A HN 0.317 nan 8.150 nan 0.000 0.448 207 S N -1.746 113.944 115.700 -0.017 0.000 2.673 207 S HA 0.507 4.977 4.470 0.000 0.000 0.256 207 S C -2.432 172.041 174.600 -0.212 0.000 1.141 207 S CA -1.078 56.995 58.200 -0.212 0.000 1.109 207 S CB 1.324 64.146 63.200 -0.631 0.000 1.101 207 S HN 0.007 nan 8.310 nan 0.000 0.471 208 P HA -0.037 nan 4.420 nan 0.000 0.216 208 P C 0.479 177.712 177.300 -0.111 0.000 1.150 208 P CA 0.973 64.014 63.100 -0.097 0.000 0.837 208 P CB 0.163 31.823 31.700 -0.067 0.000 0.786 209 D N -1.155 119.163 120.400 -0.136 0.000 2.328 209 D HA 0.162 4.802 4.640 0.000 0.000 0.226 209 D C 1.320 177.526 176.300 -0.156 0.000 1.066 209 D CA 0.840 54.769 54.000 -0.118 0.000 0.861 209 D CB 0.031 40.776 40.800 -0.092 0.000 0.912 209 D HN 0.110 nan 8.370 nan 0.000 0.521 210 G N 0.386 109.022 108.800 -0.274 0.000 2.660 210 G HA2 -0.224 3.736 3.960 0.000 0.000 0.215 210 G HA3 -0.224 3.736 3.960 0.000 0.000 0.215 210 G C -1.178 173.393 174.900 -0.548 0.000 1.345 210 G CA -0.879 44.037 45.100 -0.307 0.000 0.877 210 G HN 0.193 nan 8.290 nan 0.000 0.549 211 Y N -0.059 120.263 120.300 0.038 0.000 2.442 211 Y HA 0.554 5.104 4.550 0.000 0.000 0.344 211 Y C 0.857 176.803 175.900 0.077 0.000 0.976 211 Y CA -0.391 57.747 58.100 0.064 0.000 1.040 211 Y CB 2.262 40.772 38.460 0.084 0.000 1.228 211 Y HN 0.515 nan 8.280 nan 0.000 0.451 212 D N 0.362 120.891 120.400 0.214 0.000 2.183 212 D HA 0.077 4.717 4.640 0.000 0.000 0.205 212 D C -0.455 175.957 176.300 0.186 0.000 0.962 212 D CA 1.331 55.429 54.000 0.163 0.000 0.849 212 D CB 0.296 41.163 40.800 0.111 0.000 0.978 212 D HN 0.334 nan 8.370 nan 0.000 0.488 213 C N -0.128 119.307 119.300 0.225 0.000 2.783 213 C HA 0.471 4.931 4.460 0.000 0.000 0.312 213 C C -1.377 173.795 174.990 0.304 0.000 1.182 213 C CA -1.141 58.009 59.018 0.219 0.000 1.432 213 C CB 0.801 28.636 27.740 0.159 0.000 1.933 213 C HN 0.221 nan 8.230 nan 0.000 0.473 214 Y N 2.028 122.406 120.300 0.130 0.000 2.326 214 Y HA 0.590 5.140 4.550 0.000 0.000 0.329 214 Y C -1.203 174.794 175.900 0.161 0.000 0.973 214 Y CA -1.787 56.388 58.100 0.124 0.000 1.162 214 Y CB 0.690 39.199 38.460 0.081 0.000 1.147 214 Y HN 0.702 nan 8.280 nan 0.000 0.456 215 F N 6.674 126.480 119.950 -0.239 0.000 2.375 215 F HA 0.297 4.825 4.527 0.000 0.000 0.362 215 F C -0.252 175.156 175.800 -0.652 0.000 1.129 215 F CA -0.422 57.410 58.000 -0.280 0.000 1.154 215 F CB 0.255 39.215 39.000 -0.066 0.000 1.205 215 F HN 0.531 nan 8.300 nan 0.000 0.513 216 D N 4.492 124.412 120.400 -0.799 0.000 2.274 216 D HA 0.211 4.851 4.640 0.000 0.000 0.239 216 D C -0.028 176.130 176.300 -0.236 0.000 1.104 216 D CA -0.041 53.550 54.000 -0.682 0.000 0.840 216 D CB 0.735 41.183 40.800 -0.586 0.000 1.100 216 D HN 0.499 nan 8.370 nan 0.000 0.477 217 N N 2.536 121.179 118.700 -0.095 0.000 2.159 217 N HA 0.057 4.797 4.740 0.000 0.000 0.217 217 N C 0.761 176.232 175.510 -0.066 0.000 1.223 217 N CA 0.121 53.153 53.050 -0.030 0.000 0.896 217 N CB 1.370 39.883 38.487 0.043 0.000 1.064 217 N HN 0.233 nan 8.380 nan 0.000 0.518 218 V N -0.382 119.477 119.914 -0.091 0.000 2.911 218 V HA 0.353 4.473 4.120 0.000 0.000 0.237 218 V C 1.299 177.394 176.094 0.002 0.000 1.156 218 V CA 0.875 63.114 62.300 -0.101 0.000 1.180 218 V CB -0.175 31.465 31.823 -0.305 0.000 0.932 218 V HN 0.358 nan 8.190 nan 0.000 0.483 219 G N -0.166 108.685 108.800 0.084 0.000 2.645 219 G HA2 0.239 4.199 3.960 0.000 0.000 0.239 219 G HA3 0.239 4.199 3.960 0.000 0.000 0.239 219 G C 0.702 175.686 174.900 0.141 0.000 1.331 219 G CA -0.270 44.900 45.100 0.116 0.000 0.890 219 G HN 1.734 nan 8.290 nan 0.000 0.572 220 G N -1.155 107.709 108.800 0.107 0.000 2.594 220 G HA2 -0.268 3.692 3.960 0.000 0.000 0.297 220 G HA3 -0.268 3.692 3.960 0.000 0.000 0.297 220 G C 1.058 176.026 174.900 0.113 0.000 1.273 220 G CA 1.421 46.580 45.100 0.098 0.000 0.974 220 G HN 1.580 nan 8.290 nan 0.000 0.552 221 E N -0.811 119.453 120.200 0.108 0.000 2.086 221 E HA -0.179 4.171 4.350 0.000 0.000 0.200 221 E C 2.278 178.929 176.600 0.085 0.000 1.012 221 E CA 1.786 58.239 56.400 0.088 0.000 0.812 221 E CB -0.149 29.609 29.700 0.096 0.000 0.743 221 E HN 0.408 nan 8.360 nan 0.000 0.453 222 F N 1.179 121.141 119.950 0.019 0.000 2.046 222 F HA -0.264 4.263 4.527 0.000 0.000 0.297 222 F C 2.306 178.086 175.800 -0.033 0.000 1.123 222 F CA 1.498 59.492 58.000 -0.009 0.000 1.199 222 F CB -0.341 38.633 39.000 -0.042 0.000 0.972 222 F HN 0.025 nan 8.300 nan 0.000 0.474 223 L N 1.136 122.530 121.223 0.285 0.000 2.013 223 L HA -0.292 4.048 4.340 0.000 0.000 0.212 223 L C 2.016 178.916 176.870 0.049 0.000 1.073 223 L CA 2.092 57.071 54.840 0.233 0.000 0.753 223 L CB -1.319 40.910 42.059 0.283 0.000 0.890 223 L HN 0.100 nan 8.230 nan 0.000 0.432 224 N N -0.707 118.016 118.700 0.039 0.000 2.094 224 N HA -0.173 4.567 4.740 0.000 0.000 0.191 224 N C 1.741 177.219 175.510 -0.053 0.000 1.023 224 N CA 2.035 55.088 53.050 0.004 0.000 0.857 224 N CB -0.822 37.673 38.487 0.014 0.000 1.013 224 N HN 0.470 nan 8.380 nan 0.000 0.426 225 T N 0.491 114.975 114.554 -0.117 0.000 2.857 225 T HA 0.003 4.353 4.350 0.000 0.000 0.266 225 T C 2.124 176.698 174.700 -0.211 0.000 1.048 225 T CA 0.519 62.518 62.100 -0.168 0.000 1.139 225 T CB -0.221 68.509 68.868 -0.231 0.000 0.874 225 T HN -0.022 nan 8.240 nan 0.000 0.455 226 V N 1.905 121.635 119.914 -0.307 0.000 2.407 226 V HA -0.133 3.987 4.120 0.000 0.000 0.248 226 V C 2.479 178.488 176.094 -0.141 0.000 1.055 226 V CA 1.342 63.435 62.300 -0.345 0.000 1.049 226 V CB -0.776 30.664 31.823 -0.638 0.000 0.662 226 V HN 0.475 nan 8.190 nan 0.000 0.455 227 L N 1.034 122.217 121.223 -0.068 0.000 2.051 227 L HA -0.244 4.097 4.340 0.000 0.000 0.214 227 L C 2.639 179.510 176.870 0.002 0.000 1.076 227 L CA 2.144 56.984 54.840 0.000 0.000 0.758 227 L CB -1.002 41.067 42.059 0.017 0.000 0.890 227 L HN 0.597 nan 8.230 nan 0.000 0.433 228 S N -1.230 114.458 115.700 -0.021 0.000 2.474 228 S HA -0.181 4.289 4.470 0.000 0.000 0.235 228 S C 1.569 176.171 174.600 0.004 0.000 0.997 228 S CA 0.734 58.925 58.200 -0.015 0.000 0.949 228 S CB -0.151 63.029 63.200 -0.033 0.000 0.766 228 S HN 0.553 nan 8.310 nan 0.000 0.517 229 Q N -0.028 119.788 119.800 0.027 0.000 2.179 229 Q HA 0.353 4.693 4.340 0.000 0.000 0.213 229 Q C -0.510 175.591 176.000 0.169 0.000 0.833 229 Q CA -0.301 55.559 55.803 0.095 0.000 0.990 229 Q CB 0.375 29.206 28.738 0.154 0.000 1.132 229 Q HN 0.466 nan 8.270 nan 0.000 0.493 230 M N 1.148 120.819 119.600 0.119 0.000 2.250 230 M HA 0.224 4.704 4.480 0.000 0.000 0.344 230 M C 0.188 176.542 176.300 0.089 0.000 1.150 230 M CA 0.231 55.617 55.300 0.142 0.000 1.147 230 M CB 0.591 33.260 32.600 0.115 0.000 1.498 230 M HN -0.062 nan 8.290 nan 0.000 0.461 231 K N 0.837 121.294 120.400 0.095 0.000 2.138 231 K HA 0.140 4.460 4.320 0.000 0.000 0.251 231 K C -0.581 176.043 176.600 0.039 0.000 1.015 231 K CA -0.675 55.646 56.287 0.057 0.000 0.917 231 K CB 0.372 32.914 32.500 0.070 0.000 1.021 231 K HN 0.467 nan 8.250 nan 0.000 0.485 232 D N 0.533 120.927 120.400 -0.010 0.000 2.472 232 D HA -0.031 4.609 4.640 0.000 0.000 0.237 232 D C -0.019 176.259 176.300 -0.036 0.000 1.141 232 D CA 0.603 54.500 54.000 -0.172 0.000 0.875 232 D CB -0.049 40.573 40.800 -0.297 0.000 1.192 232 D HN 0.433 nan 8.370 nan 0.000 0.450 233 F N -1.442 118.536 119.950 0.047 0.000 3.034 233 F HA -0.174 4.353 4.527 0.000 0.000 0.286 233 F C 1.358 177.191 175.800 0.055 0.000 0.804 233 F CA 0.613 58.639 58.000 0.044 0.000 1.161 233 F CB -2.011 37.009 39.000 0.033 0.000 1.317 233 F HN 0.379 nan 8.300 nan 0.000 0.453 234 G N 0.515 109.415 108.800 0.167 0.000 2.594 234 G HA2 0.381 4.341 3.960 0.000 0.000 0.243 234 G HA3 0.381 4.341 3.960 0.000 0.000 0.243 234 G C -0.288 174.703 174.900 0.152 0.000 1.229 234 G CA -0.349 44.846 45.100 0.158 0.000 0.843 234 G HN 0.243 nan 8.290 nan 0.000 0.578 235 K N 0.119 120.608 120.400 0.149 0.000 2.376 235 K HA 0.547 4.867 4.320 0.000 0.000 0.257 235 K C -1.120 175.561 176.600 0.136 0.000 0.939 235 K CA -0.619 55.745 56.287 0.128 0.000 0.809 235 K CB 1.191 33.753 32.500 0.103 0.000 1.121 235 K HN 0.203 nan 8.250 nan 0.000 0.425 236 I N 3.458 124.100 120.570 0.121 0.000 2.362 236 I HA 0.442 4.612 4.170 0.000 0.000 0.289 236 I C -0.486 175.644 176.117 0.022 0.000 0.994 236 I CA -0.419 60.945 61.300 0.107 0.000 1.158 236 I CB 1.908 40.008 38.000 0.166 0.000 1.315 236 I HN 0.723 nan 8.210 nan 0.000 0.451 237 A N 7.567 130.339 122.820 -0.080 0.000 2.280 237 A HA 0.625 4.945 4.320 0.000 0.000 0.320 237 A C -0.255 177.239 177.584 -0.151 0.000 1.366 237 A CA -0.499 51.489 52.037 -0.081 0.000 0.938 237 A CB -0.013 18.853 19.000 -0.224 0.000 1.157 237 A HN 0.540 nan 8.150 nan 0.000 0.536 238 I N 3.244 123.794 120.570 -0.034 0.000 2.347 238 I HA 0.039 4.209 4.170 0.000 0.000 0.294 238 I C 1.133 177.079 176.117 -0.286 0.000 1.090 238 I CA 0.137 61.358 61.300 -0.132 0.000 1.314 238 I CB 0.361 38.325 38.000 -0.060 0.000 1.423 238 I HN 0.836 nan 8.210 nan 0.000 0.503 239 C N 5.204 124.267 119.300 -0.396 0.000 2.513 239 C HA 0.517 4.977 4.460 0.000 0.000 0.292 239 C C 1.122 175.934 174.990 -0.296 0.000 1.359 239 C CA 0.777 59.464 59.018 -0.551 0.000 1.778 239 C CB 0.037 27.546 27.740 -0.385 0.000 2.180 239 C HN 0.872 nan 8.230 nan 0.000 0.509 240 G N -1.182 107.523 108.800 -0.158 0.000 2.663 240 G HA2 0.616 4.576 3.960 0.000 0.000 0.299 240 G HA3 0.616 4.576 3.960 0.000 0.000 0.299 240 G C -1.665 173.206 174.900 -0.048 0.000 1.372 240 G CA 0.306 45.362 45.100 -0.074 0.000 0.781 240 G HN 1.023 nan 8.290 nan 0.000 0.491 241 A N 0.152 122.962 122.820 -0.017 0.000 3.158 241 A HA 0.475 4.795 4.320 0.000 0.000 0.302 241 A C 0.824 178.410 177.584 0.004 0.000 1.162 241 A CA 0.096 52.130 52.037 -0.005 0.000 0.824 241 A CB -0.404 18.599 19.000 0.006 0.000 1.322 241 A HN 1.521 nan 8.150 nan 0.000 0.510 242 I N -0.078 120.487 120.570 -0.008 0.000 2.439 242 I HA -0.001 4.169 4.170 0.000 0.000 0.251 242 I C 1.346 177.469 176.117 0.011 0.000 1.139 242 I CA 1.136 62.436 61.300 0.000 0.000 1.438 242 I CB -0.331 37.664 38.000 -0.008 0.000 1.085 242 I HN 0.475 nan 8.210 nan 0.000 0.427 252 P HA 0.422 nan 4.420 nan 0.000 0.275 252 P C -2.641 174.681 177.300 0.036 0.000 1.228 252 P CA -0.902 62.221 63.100 0.040 0.000 0.786 252 P CB -0.015 31.711 31.700 0.044 0.000 0.927 253 P HA 0.200 nan 4.420 nan 0.000 0.269 253 P C 0.376 177.695 177.300 0.031 0.000 1.215 253 P CA -0.046 63.073 63.100 0.031 0.000 0.780 253 P CB 0.245 31.964 31.700 0.032 0.000 0.898 254 G N 2.368 111.183 108.800 0.025 0.000 2.441 254 G HA2 0.377 4.337 3.960 0.000 0.000 0.243 254 G HA3 0.377 4.337 3.960 0.000 0.000 0.243 254 G C -2.411 172.504 174.900 0.025 0.000 1.281 254 G CA -0.665 44.451 45.100 0.025 0.000 0.854 254 G HN 0.328 nan 8.290 nan 0.000 0.560 255 P HA 0.258 nan 4.420 nan 0.000 0.276 255 P C -0.113 177.202 177.300 0.025 0.000 1.244 255 P CA -0.481 62.637 63.100 0.030 0.000 0.801 255 P CB 1.245 32.969 31.700 0.040 0.000 1.006 256 S N 1.790 117.502 115.700 0.020 0.000 2.474 256 S HA 0.259 4.729 4.470 0.000 0.000 0.276 256 S C -1.624 172.995 174.600 0.032 0.000 1.227 256 S CA -1.351 56.859 58.200 0.016 0.000 1.050 256 S CB -0.099 63.102 63.200 0.002 0.000 0.939 256 S HN 0.193 nan 8.310 nan 0.000 0.490 257 P HA -0.051 nan 4.420 nan 0.000 0.218 257 P C 1.213 178.571 177.300 0.097 0.000 1.149 257 P CA 0.674 63.810 63.100 0.061 0.000 0.817 257 P CB 0.173 31.908 31.700 0.059 0.000 0.785 258 E N -0.290 119.956 120.200 0.076 0.000 2.070 258 E HA -0.174 4.176 4.350 0.000 0.000 0.197 258 E C 1.812 178.487 176.600 0.125 0.000 1.004 258 E CA 1.690 58.136 56.400 0.077 0.000 0.805 258 E CB -0.250 29.401 29.700 -0.082 0.000 0.744 258 E HN 0.122 nan 8.360 nan 0.000 0.451 259 S N 0.214 115.949 115.700 0.059 0.000 2.355 259 S HA -0.110 4.360 4.470 0.000 0.000 0.222 259 S C 1.983 176.627 174.600 0.072 0.000 1.031 259 S CA 1.026 59.258 58.200 0.054 0.000 0.993 259 S CB -0.207 63.007 63.200 0.024 0.000 0.859 259 S HN 0.270 nan 8.310 nan 0.000 0.453 260 I N 1.327 121.938 120.570 0.068 0.000 2.179 260 I HA -0.201 3.969 4.170 0.000 0.000 0.242 260 I C 2.059 178.204 176.117 0.046 0.000 1.088 260 I CA 1.293 62.627 61.300 0.055 0.000 1.357 260 I CB -0.448 37.584 38.000 0.054 0.000 1.051 260 I HN 0.241 nan 8.210 nan 0.000 0.409 261 I N -0.466 120.151 120.570 0.079 0.000 2.162 261 I HA -0.289 3.881 4.170 0.000 0.000 0.238 261 I C 2.443 178.525 176.117 -0.058 0.000 1.076 261 I CA 1.698 63.006 61.300 0.014 0.000 1.353 261 I CB -0.583 37.432 38.000 0.025 0.000 1.063 261 I HN 0.082 nan 8.210 nan 0.000 0.408 262 Y N 1.059 121.329 120.300 -0.050 0.000 2.274 262 Y HA -0.161 4.389 4.550 0.000 0.000 0.290 262 Y C 2.255 178.082 175.900 -0.122 0.000 1.145 262 Y CA 1.143 59.201 58.100 -0.070 0.000 1.203 262 Y CB -0.220 38.210 38.460 -0.050 0.000 0.984 262 Y HN 0.069 nan 8.280 nan 0.000 0.533 263 K N 0.073 120.480 120.400 0.011 0.000 2.393 263 K HA 0.012 4.332 4.320 0.000 0.000 0.193 263 K C -0.062 176.389 176.600 -0.249 0.000 1.026 263 K CA 0.255 56.475 56.287 -0.113 0.000 1.064 263 K CB 0.163 32.636 32.500 -0.044 0.000 0.833 263 K HN 0.273 nan 8.250 nan 0.000 0.521 264 Q N 1.181 120.874 119.800 -0.177 0.000 2.452 264 Q HA -0.183 4.157 4.340 0.000 0.000 0.318 264 Q C -0.828 175.141 176.000 -0.051 0.000 1.386 264 Q CA 0.260 55.972 55.803 -0.151 0.000 0.872 264 Q CB -1.922 26.643 28.738 -0.288 0.000 1.151 264 Q HN 0.374 nan 8.270 nan 0.000 0.417 265 L N 0.281 121.504 121.223 -0.000 0.000 2.436 265 L HA 0.378 4.718 4.340 0.000 0.000 0.265 265 L C 0.781 177.700 176.870 0.081 0.000 1.168 265 L CA -0.061 54.812 54.840 0.055 0.000 0.815 265 L CB 0.592 42.687 42.059 0.060 0.000 1.109 265 L HN 0.158 nan 8.230 nan 0.000 0.462 266 R N 2.803 123.364 120.500 0.102 0.000 2.393 266 R HA 0.629 4.969 4.340 0.000 0.000 0.315 266 R C -1.099 175.255 176.300 0.090 0.000 0.952 266 R CA -0.434 55.724 56.100 0.095 0.000 0.842 266 R CB 1.661 32.023 30.300 0.104 0.000 1.163 266 R HN 0.501 nan 8.270 nan 0.000 0.450 267 I N 2.020 122.638 120.570 0.079 0.000 2.418 267 I HA 0.298 4.468 4.170 0.000 0.000 0.287 267 I C -0.421 175.737 176.117 0.069 0.000 1.008 267 I CA -0.480 60.865 61.300 0.076 0.000 1.104 267 I CB 1.997 40.041 38.000 0.073 0.000 1.264 267 I HN 0.575 nan 8.210 nan 0.000 0.438 268 E N 4.971 125.217 120.200 0.076 0.000 2.263 268 E HA 0.574 4.924 4.350 0.000 0.000 0.268 268 E C -0.720 175.963 176.600 0.138 0.000 0.884 268 E CA -0.639 55.817 56.400 0.094 0.000 0.766 268 E CB 1.928 31.688 29.700 0.099 0.000 1.196 268 E HN 0.726 nan 8.360 nan 0.000 0.416 269 G N 3.175 112.040 108.800 0.109 0.000 2.448 269 G HA2 0.560 4.520 3.960 0.000 0.000 0.285 269 G HA3 0.560 4.520 3.960 0.000 0.000 0.285 269 G C -0.845 174.169 174.900 0.190 0.000 1.176 269 G CA -0.427 44.723 45.100 0.083 0.000 0.852 269 G HN 0.483 nan 8.290 nan 0.000 0.530 270 F N -0.703 119.249 119.950 0.004 0.000 2.678 270 F HA 0.738 5.265 4.527 0.000 0.000 0.308 270 F C -1.344 174.497 175.800 0.068 0.000 1.118 270 F CA -1.639 56.394 58.000 0.055 0.000 0.959 270 F CB 1.412 40.529 39.000 0.196 0.000 1.305 270 F HN 0.370 nan 8.300 nan 0.000 0.443 271 I N 3.163 123.787 120.570 0.089 0.000 2.465 271 I HA 0.268 4.438 4.170 0.000 0.000 0.291 271 I C 0.698 176.945 176.117 0.216 0.000 1.014 271 I CA -1.156 60.137 61.300 -0.013 0.000 1.093 271 I CB 2.166 40.163 38.000 -0.006 0.000 1.267 271 I HN 0.839 nan 8.210 nan 0.000 0.431 272 V N 6.976 126.955 119.914 0.108 0.000 2.546 272 V HA -0.303 3.817 4.120 0.000 0.000 0.254 272 V C 1.679 177.865 176.094 0.153 0.000 1.076 272 V CA 2.146 64.596 62.300 0.251 0.000 1.087 272 V CB -0.525 31.299 31.823 0.001 0.000 0.674 272 V HN 0.724 nan 8.190 nan 0.000 0.470 273 Y N 0.346 120.762 120.300 0.194 0.000 2.651 273 Y HA -0.074 4.476 4.550 0.000 0.000 0.296 273 Y C 2.498 178.406 175.900 0.013 0.000 1.150 273 Y CA 1.179 59.333 58.100 0.090 0.000 1.348 273 Y CB -0.835 37.641 38.460 0.026 0.000 0.983 273 Y HN 0.272 nan 8.280 nan 0.000 0.555 274 R N -0.323 120.192 120.500 0.025 0.000 2.120 274 R HA -0.122 4.218 4.340 0.000 0.000 0.234 274 R C -0.139 175.902 176.300 -0.432 0.000 1.123 274 R CA 0.683 56.586 56.100 -0.328 0.000 0.975 274 R CB -0.063 29.763 30.300 -0.790 0.000 0.866 274 R HN 0.223 nan 8.270 nan 0.000 0.446 275 W N 2.103 123.270 121.300 -0.221 0.000 2.335 275 W HA 0.316 4.976 4.660 0.000 0.000 0.307 275 W C -0.091 176.331 176.519 -0.162 0.000 1.117 275 W CA -0.570 56.553 57.345 -0.371 0.000 1.228 275 W CB 1.180 29.972 29.460 -1.112 0.000 1.240 275 W HN 0.148 nan 8.180 nan 0.000 0.468 276 Q N 0.731 120.583 119.800 0.087 0.000 2.683 276 Q HA 0.590 4.930 4.340 0.000 0.000 0.302 276 Q C 0.515 176.568 176.000 0.088 0.000 1.042 276 Q CA -0.422 55.439 55.803 0.096 0.000 0.773 276 Q CB 1.775 30.552 28.738 0.064 0.000 1.508 276 Q HN 0.639 nan 8.270 nan 0.000 0.459 277 G N 1.286 110.133 108.800 0.078 0.000 2.547 277 G HA2 -0.332 3.628 3.960 0.000 0.000 0.271 277 G HA3 -0.332 3.628 3.960 0.000 0.000 0.271 277 G C 0.314 175.258 174.900 0.075 0.000 1.209 277 G CA 0.615 45.755 45.100 0.066 0.000 0.959 277 G HN 0.615 nan 8.290 nan 0.000 0.563 278 D N -0.110 120.330 120.400 0.067 0.000 2.123 278 D HA -0.051 4.589 4.640 0.000 0.000 0.196 278 D C 2.726 179.079 176.300 0.088 0.000 0.992 278 D CA 1.713 55.752 54.000 0.064 0.000 0.833 278 D CB -0.581 40.251 40.800 0.054 0.000 0.954 278 D HN 0.346 nan 8.370 nan 0.000 0.455 279 V N 0.791 120.783 119.914 0.130 0.000 2.407 279 V HA -0.229 3.892 4.120 0.000 0.000 0.248 279 V C 2.527 178.774 176.094 0.255 0.000 1.055 279 V CA 1.618 64.041 62.300 0.204 0.000 1.049 279 V CB -0.434 31.550 31.823 0.268 0.000 0.662 279 V HN 0.149 nan 8.190 nan 0.000 0.455 280 R N 0.138 120.775 120.500 0.227 0.000 2.062 280 R HA -0.214 4.126 4.340 0.000 0.000 0.231 280 R C 2.394 178.746 176.300 0.087 0.000 1.136 280 R CA 1.956 58.203 56.100 0.245 0.000 0.948 280 R CB -0.235 30.185 30.300 0.200 0.000 0.845 280 R HN 0.505 nan 8.270 nan 0.000 0.430 281 E N 0.850 121.085 120.200 0.059 0.000 2.118 281 E HA -0.209 4.141 4.350 0.000 0.000 0.195 281 E C 1.828 178.396 176.600 -0.054 0.000 0.992 281 E CA 1.403 57.809 56.400 0.009 0.000 0.804 281 E CB -0.029 29.684 29.700 0.022 0.000 0.741 281 E HN 0.059 nan 8.360 nan 0.000 0.458 282 K N 0.008 120.381 120.400 -0.046 0.000 2.057 282 K HA -0.028 4.292 4.320 0.000 0.000 0.206 282 K C 1.925 178.371 176.600 -0.257 0.000 1.050 282 K CA 1.238 57.465 56.287 -0.099 0.000 0.935 282 K CB -0.427 32.060 32.500 -0.023 0.000 0.715 282 K HN 0.195 nan 8.250 nan 0.000 0.439 283 A N 1.096 123.683 122.820 -0.389 0.000 1.930 283 A HA -0.091 4.230 4.320 0.000 0.000 0.217 283 A C 2.335 179.496 177.584 -0.705 0.000 1.175 283 A CA 1.064 52.495 52.037 -1.010 0.000 0.627 283 A CB -0.446 17.666 19.000 -1.479 0.000 0.815 283 A HN 0.288 nan 8.150 nan 0.000 0.443 284 L N -1.179 119.826 121.223 -0.364 0.000 2.141 284 L HA -0.138 4.202 4.340 0.000 0.000 0.209 284 L C 2.828 179.555 176.870 -0.239 0.000 1.094 284 L CA 1.107 55.812 54.840 -0.225 0.000 0.763 284 L CB -0.360 41.651 42.059 -0.079 0.000 0.908 284 L HN 0.349 nan 8.230 nan 0.000 0.437 285 R N -0.272 120.080 120.500 -0.248 0.000 2.092 285 R HA -0.133 4.207 4.340 0.000 0.000 0.231 285 R C 1.843 177.916 176.300 -0.379 0.000 1.119 285 R CA 1.313 57.264 56.100 -0.248 0.000 0.970 285 R CB -0.303 29.883 30.300 -0.190 0.000 0.864 285 R HN 0.311 nan 8.270 nan 0.000 0.440 286 D N 0.868 120.952 120.400 -0.526 0.000 2.097 286 D HA -0.125 4.515 4.640 0.000 0.000 0.195 286 D C 2.008 177.708 176.300 -1.001 0.000 0.989 286 D CA 1.055 54.489 54.000 -0.943 0.000 0.827 286 D CB -0.193 39.999 40.800 -1.014 0.000 0.966 286 D HN 0.124 nan 8.370 nan 0.000 0.456 287 L N 0.220 121.124 121.223 -0.532 0.000 2.012 287 L HA -0.170 4.170 4.340 0.000 0.000 0.210 287 L C 2.608 179.408 176.870 -0.116 0.000 1.073 287 L CA 1.010 55.766 54.840 -0.141 0.000 0.748 287 L CB -0.355 41.653 42.059 -0.085 0.000 0.891 287 L HN 0.078 nan 8.230 nan 0.000 0.431 288 M N -0.146 119.326 119.600 -0.214 0.000 2.117 288 M HA -0.255 4.225 4.480 0.000 0.000 0.262 288 M C 2.411 178.601 176.300 -0.183 0.000 1.065 288 M CA 1.770 56.933 55.300 -0.229 0.000 1.114 288 M CB -0.081 32.336 32.600 -0.304 0.000 1.361 288 M HN 0.091 nan 8.290 nan 0.000 0.408 289 K N -0.306 119.952 120.400 -0.236 0.000 2.032 289 K HA -0.214 4.106 4.320 0.000 0.000 0.209 289 K C 1.751 178.344 176.600 -0.012 0.000 1.048 289 K CA 1.880 58.059 56.287 -0.180 0.000 0.927 289 K CB -0.234 32.093 32.500 -0.289 0.000 0.712 289 K HN 0.465 nan 8.250 nan 0.000 0.441 290 W N 0.676 121.955 121.300 -0.034 0.000 2.363 290 W HA -0.117 4.543 4.660 0.000 0.000 0.296 290 W C 2.038 178.555 176.519 -0.005 0.000 1.212 290 W CA 0.395 57.730 57.345 -0.017 0.000 1.260 290 W CB -0.963 28.491 29.460 -0.009 0.000 1.131 290 W HN -0.054 nan 8.180 nan 0.000 0.530 291 V N 0.578 120.614 119.914 0.204 0.000 2.358 291 V HA -0.268 3.853 4.120 0.000 0.000 0.246 291 V C 2.306 178.466 176.094 0.111 0.000 1.047 291 V CA 1.381 63.776 62.300 0.159 0.000 1.035 291 V CB -0.961 30.915 31.823 0.088 0.000 0.658 291 V HN 0.060 nan 8.190 nan 0.000 0.452 292 L N -0.306 120.940 121.223 0.038 0.000 2.201 292 L HA -0.134 4.206 4.340 0.000 0.000 0.212 292 L C 2.269 179.164 176.870 0.042 0.000 1.105 292 L CA 1.383 56.231 54.840 0.014 0.000 0.775 292 L CB -0.453 41.580 42.059 -0.044 0.000 0.913 292 L HN 0.407 nan 8.230 nan 0.000 0.440 293 E N -0.351 119.894 120.200 0.075 0.000 2.489 293 E HA 0.046 4.397 4.350 0.000 0.000 0.193 293 E C 1.385 178.024 176.600 0.064 0.000 1.057 293 E CA 0.463 56.907 56.400 0.074 0.000 0.866 293 E CB 0.242 30.010 29.700 0.113 0.000 0.916 293 E HN 0.508 nan 8.360 nan 0.000 0.500 294 G N 1.988 110.832 108.800 0.073 0.000 2.162 294 G HA2 -0.358 3.602 3.960 0.000 0.000 0.260 294 G HA3 -0.358 3.602 3.960 0.000 0.000 0.260 294 G C 0.906 175.827 174.900 0.035 0.000 0.976 294 G CA 0.707 45.837 45.100 0.049 0.000 0.655 294 G HN 0.248 nan 8.290 nan 0.000 0.533 295 K N -0.673 119.758 120.400 0.052 0.000 2.228 295 K HA 0.248 4.568 4.320 0.000 0.000 0.202 295 K C 0.899 177.486 176.600 -0.022 0.000 1.051 295 K CA 0.741 57.018 56.287 -0.016 0.000 0.960 295 K CB 0.402 32.863 32.500 -0.064 0.000 0.743 295 K HN 0.495 nan 8.250 nan 0.000 0.458 296 I N 2.099 122.712 120.570 0.072 0.000 2.448 296 I HA 0.109 4.279 4.170 0.000 0.000 0.281 296 I C -0.435 175.767 176.117 0.142 0.000 1.027 296 I CA -0.519 60.836 61.300 0.093 0.000 1.111 296 I CB 1.688 39.786 38.000 0.162 0.000 1.236 296 I HN 0.007 nan 8.210 nan 0.000 0.452 297 Q N 5.193 125.045 119.800 0.086 0.000 2.306 297 Q HA 0.398 4.738 4.340 0.000 0.000 0.241 297 Q C -1.306 174.794 176.000 0.167 0.000 0.948 297 Q CA -0.416 55.418 55.803 0.051 0.000 0.886 297 Q CB 1.737 30.465 28.738 -0.016 0.000 1.227 297 Q HN 0.556 nan 8.270 nan 0.000 0.457 298 Y N -1.749 118.632 120.300 0.136 0.000 2.536 298 Y HA 0.700 5.250 4.550 0.000 0.000 0.347 298 Y C -1.137 174.885 175.900 0.203 0.000 1.000 298 Y CA -1.311 56.883 58.100 0.157 0.000 1.051 298 Y CB 1.406 39.923 38.460 0.096 0.000 1.259 298 Y HN 0.689 nan 8.280 nan 0.000 0.468 299 H N -0.071 119.155 119.070 0.259 0.000 2.947 299 H HA 0.494 5.050 4.556 0.000 0.000 0.354 299 H C -1.890 173.509 175.328 0.118 0.000 1.085 299 H CA -0.693 55.426 56.048 0.117 0.000 1.253 299 H CB 1.942 31.678 29.762 -0.042 0.000 1.757 299 H HN 0.869 nan 8.280 nan 0.000 0.523 300 E N 2.937 122.840 120.200 -0.496 0.000 2.187 300 E HA 0.119 4.469 4.350 0.000 0.000 0.268 300 E C -1.031 175.382 176.600 -0.312 0.000 0.896 300 E CA -0.766 55.478 56.400 -0.260 0.000 0.766 300 E CB 1.736 31.358 29.700 -0.131 0.000 1.142 300 E HN 0.559 nan 8.360 nan 0.000 0.408 301 H N 3.472 122.435 119.070 -0.177 0.000 2.872 301 H HA 0.248 4.804 4.556 0.000 0.000 0.273 301 H C -0.813 174.475 175.328 -0.067 0.000 1.205 301 H CA -0.781 55.218 56.048 -0.082 0.000 1.342 301 H CB 0.345 30.101 29.762 -0.011 0.000 1.469 301 H HN 0.166 nan 8.280 nan 0.000 0.487 302 V N 5.334 125.313 119.914 0.109 0.000 2.498 302 V HA 0.120 4.240 4.120 0.000 0.000 0.279 302 V C 0.388 176.482 176.094 -0.000 0.000 1.048 302 V CA -0.273 62.042 62.300 0.024 0.000 0.967 302 V CB 1.503 33.352 31.823 0.043 0.000 0.988 302 V HN 0.780 nan 8.190 nan 0.000 0.473 303 T N 5.366 119.880 114.554 -0.066 0.000 2.786 303 T HA 0.357 4.707 4.350 0.000 0.000 0.283 303 T C -0.247 174.438 174.700 -0.025 0.000 0.992 303 T CA -0.600 61.456 62.100 -0.074 0.000 0.954 303 T CB 1.095 69.870 68.868 -0.156 0.000 0.934 303 T HN 0.641 nan 8.240 nan 0.000 0.440 304 K N 2.209 122.611 120.400 0.004 0.000 2.234 304 K HA 0.560 4.880 4.320 0.000 0.000 0.282 304 K C 0.311 176.925 176.600 0.024 0.000 1.039 304 K CA 0.128 56.429 56.287 0.023 0.000 0.928 304 K CB 0.416 32.936 32.500 0.033 0.000 1.039 304 K HN 0.943 nan 8.250 nan 0.000 0.470 305 G N 3.816 112.644 108.800 0.046 0.000 3.355 305 G HA2 -0.211 3.749 3.960 0.000 0.000 0.686 305 G HA3 -0.211 3.749 3.960 0.000 0.000 0.686 305 G C -0.309 174.666 174.900 0.125 0.000 1.097 305 G CA -0.430 44.722 45.100 0.086 0.000 0.881 305 G HN 0.647 nan 8.290 nan 0.000 0.550 306 F N 1.709 121.690 119.950 0.052 0.000 2.269 306 F HA -0.059 4.468 4.527 0.000 0.000 0.301 306 F C 2.475 178.452 175.800 0.295 0.000 1.082 306 F CA 2.338 60.410 58.000 0.121 0.000 1.360 306 F CB 0.151 39.210 39.000 0.097 0.000 1.041 306 F HN 0.760 nan 8.300 nan 0.000 0.512 307 E N -0.941 119.401 120.200 0.237 0.000 2.265 307 E HA -0.210 4.140 4.350 0.000 0.000 0.196 307 E C 0.962 177.638 176.600 0.127 0.000 0.996 307 E CA 1.325 57.885 56.400 0.267 0.000 0.832 307 E CB -0.585 29.239 29.700 0.206 0.000 0.756 307 E HN 0.388 nan 8.360 nan 0.000 0.491 308 N N 0.094 118.785 118.700 -0.015 0.000 2.268 308 N HA 0.122 4.862 4.740 0.000 0.000 0.204 308 N C 1.037 176.377 175.510 -0.284 0.000 1.124 308 N CA 0.079 53.053 53.050 -0.126 0.000 0.838 308 N CB 0.286 38.728 38.487 -0.074 0.000 0.994 308 N HN 0.274 nan 8.380 nan 0.000 0.489 309 M N 1.057 120.395 119.600 -0.436 0.000 2.086 309 M HA -0.045 4.436 4.480 0.000 0.000 0.261 309 M C -0.950 174.921 176.300 -0.715 0.000 1.067 309 M CA 1.926 56.835 55.300 -0.652 0.000 1.116 309 M CB -0.644 31.461 32.600 -0.826 0.000 1.348 309 M HN -0.082 nan 8.290 nan 0.000 0.407 310 P HA -0.089 nan 4.420 nan 0.000 0.216 310 P C 0.946 178.037 177.300 -0.348 0.000 1.153 310 P CA 1.998 64.615 63.100 -0.806 0.000 0.848 310 P CB -0.187 30.788 31.700 -1.208 0.000 0.787 311 A N 0.012 122.644 122.820 -0.313 0.000 1.902 311 A HA -0.120 4.200 4.320 0.000 0.000 0.217 311 A C 2.308 179.795 177.584 -0.160 0.000 1.181 311 A CA 2.074 54.007 52.037 -0.174 0.000 0.623 311 A CB -1.625 17.290 19.000 -0.142 0.000 0.818 311 A HN 0.184 nan 8.150 nan 0.000 0.443 312 A N -1.146 121.546 122.820 -0.214 0.000 1.902 312 A HA -0.041 4.279 4.320 0.000 0.000 0.217 312 A C 2.025 179.528 177.584 -0.134 0.000 1.181 312 A CA 1.671 53.578 52.037 -0.216 0.000 0.623 312 A CB -0.696 18.139 19.000 -0.276 0.000 0.818 312 A HN 0.656 nan 8.150 nan 0.000 0.443 313 F N 0.734 120.502 119.950 -0.304 0.000 2.102 313 F HA -0.125 4.402 4.527 0.000 0.000 0.298 313 F C 1.951 177.705 175.800 -0.077 0.000 1.105 313 F CA 1.262 59.154 58.000 -0.179 0.000 1.239 313 F CB -0.447 38.502 39.000 -0.085 0.000 0.991 313 F HN 0.187 nan 8.300 nan 0.000 0.474 314 I N 0.336 120.812 120.570 -0.157 0.000 2.142 314 I HA -0.312 3.858 4.170 0.000 0.000 0.240 314 I C 2.535 178.551 176.117 -0.168 0.000 1.078 314 I CA 1.954 63.129 61.300 -0.208 0.000 1.343 314 I CB -0.727 37.223 38.000 -0.082 0.000 1.046 314 I HN 0.224 nan 8.210 nan 0.000 0.405 315 E N 0.928 121.058 120.200 -0.117 0.000 2.130 315 E HA -0.302 4.048 4.350 0.000 0.000 0.196 315 E C 2.302 178.862 176.600 -0.066 0.000 0.998 315 E CA 1.451 57.804 56.400 -0.078 0.000 0.806 315 E CB -0.079 29.574 29.700 -0.079 0.000 0.738 315 E HN 0.344 nan 8.360 nan 0.000 0.459 316 M N 0.696 120.238 119.600 -0.096 0.000 2.098 316 M HA -0.113 4.367 4.480 0.000 0.000 0.262 316 M C 2.182 178.438 176.300 -0.073 0.000 1.072 316 M CA 1.331 56.598 55.300 -0.056 0.000 1.133 316 M CB -0.493 32.088 32.600 -0.032 0.000 1.344 316 M HN 0.279 nan 8.290 nan 0.000 0.414 317 L N 1.370 122.488 121.223 -0.175 0.000 2.129 317 L HA -0.257 4.083 4.340 0.000 0.000 0.212 317 L C 1.602 178.415 176.870 -0.096 0.000 1.087 317 L CA 1.866 56.598 54.840 -0.179 0.000 0.757 317 L CB -1.024 40.828 42.059 -0.345 0.000 0.896 317 L HN 0.539 nan 8.230 nan 0.000 0.434 318 N N -0.528 118.123 118.700 -0.082 0.000 2.398 318 N HA 0.052 4.792 4.740 0.000 0.000 0.188 318 N C 1.113 176.615 175.510 -0.013 0.000 1.122 318 N CA 0.712 53.736 53.050 -0.042 0.000 0.866 318 N CB 0.344 38.804 38.487 -0.044 0.000 0.970 318 N HN 0.174 nan 8.380 nan 0.000 0.462 319 G N -1.298 107.499 108.800 -0.004 0.000 2.136 319 G HA2 -0.260 3.700 3.960 0.000 0.000 0.242 319 G HA3 -0.260 3.700 3.960 0.000 0.000 0.242 319 G C 0.765 175.676 174.900 0.019 0.000 0.989 319 G CA 0.148 45.258 45.100 0.017 0.000 0.682 319 G HN 0.773 nan 8.290 nan 0.000 0.522 320 A N 0.004 122.842 122.820 0.030 0.000 2.238 320 A HA 0.329 4.649 4.320 0.000 0.000 0.208 320 A C 1.132 178.788 177.584 0.120 0.000 1.177 320 A CA 0.927 52.995 52.037 0.051 0.000 0.804 320 A CB -0.241 18.797 19.000 0.063 0.000 0.823 320 A HN 1.003 nan 8.150 nan 0.000 0.482 321 N N 0.355 119.142 118.700 0.144 0.000 2.419 321 N HA 0.317 5.057 4.740 0.000 0.000 0.277 321 N C -1.089 174.467 175.510 0.076 0.000 1.006 321 N CA -0.368 52.846 53.050 0.272 0.000 0.923 321 N CB 1.715 40.354 38.487 0.253 0.000 1.140 321 N HN 0.190 nan 8.380 nan 0.000 0.488 322 L N 2.812 124.020 121.223 -0.025 0.000 2.264 322 L HA 0.485 4.825 4.340 0.000 0.000 0.287 322 L C 0.679 177.540 176.870 -0.015 0.000 1.039 322 L CA 0.371 55.123 54.840 -0.147 0.000 0.829 322 L CB -0.242 41.584 42.059 -0.388 0.000 1.211 322 L HN 1.034 nan 8.230 nan 0.000 0.427 323 G N 3.601 112.422 108.800 0.035 0.000 2.568 323 G HA2 -0.279 3.681 3.960 0.000 0.000 0.222 323 G HA3 -0.279 3.681 3.960 0.000 0.000 0.222 323 G C -0.856 174.117 174.900 0.123 0.000 1.321 323 G CA -0.316 44.858 45.100 0.124 0.000 0.893 323 G HN 0.773 nan 8.290 nan 0.000 0.569 324 K N 0.938 121.405 120.400 0.111 0.000 2.339 324 K HA 0.647 4.967 4.320 0.000 0.000 0.286 324 K C 0.654 177.286 176.600 0.053 0.000 1.050 324 K CA 0.750 57.085 56.287 0.079 0.000 0.956 324 K CB 0.576 33.115 32.500 0.064 0.000 0.990 324 K HN 1.481 nan 8.250 nan 0.000 0.475 325 A N 4.219 127.061 122.820 0.035 0.000 2.396 325 A HA 0.425 4.745 4.320 0.000 0.000 0.279 325 A C -0.796 176.754 177.584 -0.056 0.000 1.165 325 A CA -0.507 51.511 52.037 -0.033 0.000 0.824 325 A CB 0.212 19.179 19.000 -0.054 0.000 1.100 325 A HN 0.475 nan 8.150 nan 0.000 0.516 326 V N 3.796 123.667 119.914 -0.073 0.000 2.638 326 V HA 0.422 4.543 4.120 0.000 0.000 0.306 326 V C -0.400 175.667 176.094 -0.045 0.000 1.052 326 V CA -0.567 61.704 62.300 -0.049 0.000 0.885 326 V CB 1.935 33.733 31.823 -0.040 0.000 0.999 326 V HN 0.621 nan 8.190 nan 0.000 0.424 327 V N 3.321 123.213 119.914 -0.035 0.000 2.417 327 V HA 0.508 4.628 4.120 0.000 0.000 0.291 327 V C 0.420 176.557 176.094 0.072 0.000 1.024 327 V CA -0.510 61.770 62.300 -0.033 0.000 0.861 327 V CB 1.993 33.734 31.823 -0.138 0.000 0.985 327 V HN 1.030 nan 8.190 nan 0.000 0.436 328 T N 2.465 117.071 114.554 0.087 0.000 2.889 328 T HA 0.744 5.094 4.350 0.000 0.000 0.291 328 T C 0.511 175.211 174.700 0.001 0.000 0.995 328 T CA -0.006 62.121 62.100 0.045 0.000 1.092 328 T CB 1.532 70.435 68.868 0.059 0.000 0.954 328 T HN 1.059 nan 8.240 nan 0.000 0.506 329 A N 0.000 122.775 122.820 -0.075 0.000 2.254 329 A HA 0.000 4.320 4.320 0.000 0.000 0.244 329 A CA 0.000 52.025 52.037 -0.020 0.000 0.836 329 A CB 0.000 18.916 19.000 -0.141 0.000 0.831 329 A HN 0.000 nan 8.150 nan 0.000 0.486