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 2eqa_1_A DATA FIRST_RESID 2 DATA SEQUENCE TQIIKIDPLN PEIDKIKIAA DVIRNGGTVA FPTETVYGLG ANAFDGNACL DATA SEQUENCE KIFQAKNRPV DNPLIVHIAD FNQLFEVAKD IPDKVLEIAQ IVWPGPLTFV DATA SEQUENCE LKKTERVPKE VTAGLDTVAV RXPAHPIALQ LIRESGVPIA APSANLATRP DATA SEQUENCE SPTKAEDVIV DLNGRVDVII DGGHTFFGVE STIINVTVEX PVLLRPGPFT DATA SEQUENCE IEELKKLFGE IVIXXXXXXX XXXXXXXXXX XXYKHYAPNT RLLLVENRNI DATA SEQUENCE FKDVVSLLSK KYKVALLIPK ELSKEFEGLQ QIILGSDENL YEVARNLFDS DATA SEQUENCE FRELDKLNVD LGIXIGFPER GIGFAIXNRA RKASGFSIIK AISDVYKYVN 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.697 174.700 -0.004 0.000 1.109 2 T CA 0.000 62.096 62.100 -0.006 0.000 1.349 2 T CB 0.000 68.861 68.868 -0.012 0.000 0.612 3 Q N 3.146 122.945 119.800 -0.001 0.000 2.296 3 Q HA 0.581 4.955 4.340 0.056 0.000 0.257 3 Q C -0.860 175.142 176.000 0.004 0.000 0.942 3 Q CA -0.540 55.264 55.803 0.001 0.000 0.939 3 Q CB 0.529 29.269 28.738 0.003 0.000 1.198 3 Q HN 0.615 nan 8.270 nan 0.000 0.429 4 I N 6.075 126.647 120.570 0.003 0.000 2.315 4 I HA 0.295 4.499 4.170 0.056 0.000 0.291 4 I C -0.350 175.775 176.117 0.014 0.000 1.006 4 I CA -0.497 60.807 61.300 0.006 0.000 1.265 4 I CB 0.943 38.942 38.000 -0.001 0.000 1.387 4 I HN 0.555 nan 8.210 nan 0.000 0.475 5 I N 6.707 127.291 120.570 0.023 0.000 2.382 5 I HA 0.282 4.486 4.170 0.056 0.000 0.286 5 I C 0.047 176.186 176.117 0.037 0.000 1.002 5 I CA -0.754 60.561 61.300 0.025 0.000 1.135 5 I CB 1.539 39.552 38.000 0.023 0.000 1.288 5 I HN 0.506 nan 8.210 nan 0.000 0.448 6 K N 7.718 128.138 120.400 0.034 0.000 2.316 6 K HA 0.545 4.899 4.320 0.056 0.000 0.289 6 K C -1.048 175.579 176.600 0.045 0.000 1.070 6 K CA -0.118 56.195 56.287 0.043 0.000 0.928 6 K CB 0.586 33.107 32.500 0.036 0.000 1.039 6 K HN 0.566 nan 8.250 nan 0.000 0.480 7 I N 2.970 123.575 120.570 0.058 0.000 2.545 7 I HA 0.102 4.306 4.170 0.056 0.000 0.292 7 I C -0.355 175.806 176.117 0.074 0.000 1.040 7 I CA -1.102 60.232 61.300 0.057 0.000 1.068 7 I CB 1.843 39.874 38.000 0.053 0.000 1.251 7 I HN 0.624 nan 8.210 nan 0.000 0.424 8 D N 8.501 128.940 120.400 0.064 0.000 2.382 8 D HA 0.058 4.732 4.640 0.056 0.000 0.259 8 D C -1.494 174.863 176.300 0.096 0.000 1.224 8 D CA -1.531 52.511 54.000 0.070 0.000 0.894 8 D CB 1.546 42.374 40.800 0.047 0.000 1.127 8 D HN 0.276 nan 8.370 nan 0.000 0.487 9 P HA -0.093 nan 4.420 nan 0.000 0.221 9 P C 1.482 178.826 177.300 0.074 0.000 1.150 9 P CA 0.714 63.933 63.100 0.197 0.000 0.800 9 P CB 0.454 32.323 31.700 0.281 0.000 0.787 10 L N -1.810 119.439 121.223 0.044 0.000 2.463 10 L HA 0.205 4.579 4.340 0.056 0.000 0.219 10 L C 0.982 177.853 176.870 0.002 0.000 1.088 10 L CA 0.469 55.307 54.840 -0.004 0.000 0.849 10 L CB -0.329 41.712 42.059 -0.029 0.000 1.012 10 L HN -0.028 nan 8.230 nan 0.000 0.468 11 N N 0.340 119.051 118.700 0.019 0.000 2.697 11 N HA 0.170 4.944 4.740 0.056 0.000 0.253 11 N C -2.720 172.806 175.510 0.027 0.000 1.604 11 N CA -1.589 51.471 53.050 0.017 0.000 0.772 11 N CB 0.968 39.460 38.487 0.009 0.000 1.267 11 N HN -0.164 nan 8.380 nan 0.000 0.510 12 P HA 0.072 nan 4.420 nan 0.000 0.265 12 P C -0.716 176.598 177.300 0.024 0.000 1.193 12 P CA 0.134 63.257 63.100 0.038 0.000 0.765 12 P CB 0.764 32.493 31.700 0.048 0.000 0.823 13 E N 2.780 122.993 120.200 0.023 0.000 2.159 13 E HA 0.045 4.428 4.350 0.056 0.000 0.272 13 E C 1.363 177.969 176.600 0.010 0.000 1.138 13 E CA -0.226 56.184 56.400 0.015 0.000 0.915 13 E CB -0.169 29.540 29.700 0.016 0.000 1.028 13 E HN 0.291 nan 8.360 nan 0.000 0.423 14 I N 2.497 123.072 120.570 0.007 0.000 2.315 14 I HA -0.259 3.945 4.170 0.056 0.000 0.251 14 I C 1.127 177.244 176.117 -0.001 0.000 1.125 14 I CA 1.263 62.565 61.300 0.002 0.000 1.392 14 I CB -0.598 37.403 38.000 0.001 0.000 1.065 14 I HN 0.514 nan 8.210 nan 0.000 0.424 15 D N 0.930 121.331 120.400 0.002 0.000 2.178 15 D HA -0.134 4.540 4.640 0.056 0.000 0.202 15 D C 2.191 178.491 176.300 0.000 0.000 0.974 15 D CA 0.947 54.948 54.000 0.001 0.000 0.841 15 D CB 0.032 40.834 40.800 0.003 0.000 0.953 15 D HN 0.409 nan 8.370 nan 0.000 0.478 16 K N 0.235 120.636 120.400 0.003 0.000 2.062 16 K HA -0.008 4.346 4.320 0.056 0.000 0.205 16 K C 2.115 178.713 176.600 -0.002 0.000 1.051 16 K CA 0.301 56.590 56.287 0.004 0.000 0.941 16 K CB 0.265 32.772 32.500 0.011 0.000 0.719 16 K HN 0.063 nan 8.250 nan 0.000 0.440 17 I N 2.191 122.757 120.570 -0.006 0.000 2.208 17 I HA -0.280 3.924 4.170 0.056 0.000 0.245 17 I C 1.948 178.048 176.117 -0.028 0.000 1.097 17 I CA 1.625 62.913 61.300 -0.021 0.000 1.363 17 I CB -0.752 37.234 38.000 -0.023 0.000 1.051 17 I HN 0.186 nan 8.210 nan 0.000 0.413 18 K N 0.507 120.895 120.400 -0.020 0.000 2.152 18 K HA -0.149 4.205 4.320 0.056 0.000 0.206 18 K C 2.086 178.675 176.600 -0.018 0.000 1.048 18 K CA 1.204 57.479 56.287 -0.020 0.000 0.933 18 K CB -0.132 32.361 32.500 -0.012 0.000 0.721 18 K HN 0.318 nan 8.250 nan 0.000 0.447 19 I N 0.792 121.354 120.570 -0.013 0.000 2.226 19 I HA -0.277 3.927 4.170 0.056 0.000 0.245 19 I C 2.494 178.602 176.117 -0.015 0.000 1.100 19 I CA 1.163 62.457 61.300 -0.010 0.000 1.374 19 I CB -0.389 37.609 38.000 -0.004 0.000 1.057 19 I HN 0.155 nan 8.210 nan 0.000 0.413 20 A N 0.635 123.442 122.820 -0.021 0.000 1.929 20 A HA -0.048 4.306 4.320 0.056 0.000 0.216 20 A C 2.536 180.091 177.584 -0.048 0.000 1.176 20 A CA 1.508 53.527 52.037 -0.030 0.000 0.628 20 A CB -0.671 18.308 19.000 -0.035 0.000 0.816 20 A HN 0.414 nan 8.150 nan 0.000 0.444 21 A N 0.282 123.069 122.820 -0.054 0.000 1.933 21 A HA -0.182 4.172 4.320 0.056 0.000 0.218 21 A C 1.719 179.279 177.584 -0.040 0.000 1.175 21 A CA 1.748 53.748 52.037 -0.062 0.000 0.628 21 A CB -0.536 18.430 19.000 -0.058 0.000 0.814 21 A HN 0.486 nan 8.150 nan 0.000 0.444 22 D N -0.132 120.253 120.400 -0.026 0.000 2.144 22 D HA -0.111 4.563 4.640 0.056 0.000 0.199 22 D C 2.050 178.342 176.300 -0.013 0.000 0.984 22 D CA 1.450 55.441 54.000 -0.015 0.000 0.834 22 D CB -0.355 40.439 40.800 -0.010 0.000 0.955 22 D HN 0.257 nan 8.370 nan 0.000 0.465 23 V N 1.744 121.648 119.914 -0.017 0.000 2.307 23 V HA -0.206 3.948 4.120 0.056 0.000 0.245 23 V C 2.540 178.625 176.094 -0.015 0.000 1.045 23 V CA 0.900 63.193 62.300 -0.012 0.000 1.024 23 V CB -0.202 31.615 31.823 -0.011 0.000 0.651 23 V HN 0.157 nan 8.190 nan 0.000 0.449 24 I N 0.217 120.769 120.570 -0.030 0.000 2.127 24 I HA -0.230 3.974 4.170 0.056 0.000 0.241 24 I C 2.619 178.726 176.117 -0.017 0.000 1.075 24 I CA 1.800 63.079 61.300 -0.036 0.000 1.334 24 I CB -1.204 36.752 38.000 -0.073 0.000 1.040 24 I HN 0.337 nan 8.210 nan 0.000 0.405 25 R N 0.345 120.837 120.500 -0.013 0.000 2.241 25 R HA -0.168 4.206 4.340 0.056 0.000 0.224 25 R C 1.343 177.649 176.300 0.011 0.000 1.101 25 R CA 1.030 57.133 56.100 0.004 0.000 0.995 25 R CB -0.428 29.874 30.300 0.003 0.000 0.870 25 R HN 0.337 nan 8.270 nan 0.000 0.463 26 N N -0.426 118.278 118.700 0.006 0.000 2.270 26 N HA 0.029 4.803 4.740 0.056 0.000 0.198 26 N C 0.339 175.857 175.510 0.013 0.000 1.117 26 N CA 0.651 53.706 53.050 0.009 0.000 0.845 26 N CB 0.811 39.301 38.487 0.005 0.000 0.980 26 N HN 0.284 nan 8.380 nan 0.000 0.486 27 G N -1.402 107.406 108.800 0.015 0.000 2.136 27 G HA2 -0.181 3.813 3.960 0.056 0.000 0.242 27 G HA3 -0.181 3.813 3.960 0.056 0.000 0.242 27 G C 0.390 175.300 174.900 0.016 0.000 0.989 27 G CA 0.049 45.160 45.100 0.020 0.000 0.682 27 G HN 0.605 nan 8.290 nan 0.000 0.522 28 G N -0.924 107.881 108.800 0.008 0.000 2.531 28 G HA2 0.821 4.815 3.960 0.056 0.000 0.313 28 G HA3 0.821 4.815 3.960 0.056 0.000 0.313 28 G C 0.214 175.118 174.900 0.006 0.000 1.238 28 G CA 0.466 45.571 45.100 0.007 0.000 0.994 28 G HN 1.265 nan 8.290 nan 0.000 0.493 29 T N -2.586 111.972 114.554 0.007 0.000 2.823 29 T HA 0.630 5.013 4.350 0.056 0.000 0.279 29 T C -0.785 173.925 174.700 0.017 0.000 0.998 29 T CA -0.696 61.410 62.100 0.010 0.000 0.994 29 T CB 1.796 70.668 68.868 0.006 0.000 0.960 29 T HN 0.447 nan 8.240 nan 0.000 0.448 30 V N 1.871 121.809 119.914 0.039 0.000 2.525 30 V HA 0.721 4.874 4.120 0.056 0.000 0.299 30 V C 0.221 176.414 176.094 0.165 0.000 1.034 30 V CA -1.156 61.188 62.300 0.072 0.000 0.863 30 V CB 1.451 33.298 31.823 0.039 0.000 0.999 30 V HN 1.306 nan 8.190 nan 0.000 0.423 31 A N 5.760 128.650 122.820 0.116 0.000 2.328 31 A HA 0.932 5.286 4.320 0.056 0.000 0.284 31 A C -0.700 177.000 177.584 0.193 0.000 1.160 31 A CA -0.191 51.897 52.037 0.086 0.000 0.818 31 A CB 0.217 19.230 19.000 0.021 0.000 1.087 31 A HN 1.150 nan 8.150 nan 0.000 0.504 32 F N 1.294 121.217 119.950 -0.045 0.000 2.613 32 F HA 0.821 5.384 4.527 0.060 0.000 0.310 32 F C -3.044 172.429 175.800 -0.544 0.000 1.085 32 F CA -2.842 55.039 58.000 -0.197 0.000 0.945 32 F CB 1.711 40.564 39.000 -0.244 0.000 1.298 32 F HN 0.332 nan 8.300 nan 0.000 0.455 33 P HA 0.356 nan 4.420 nan 0.000 0.276 33 P C -0.825 175.826 177.300 -1.083 0.000 1.244 33 P CA 0.001 62.172 63.100 -1.548 0.000 0.801 33 P CB 2.040 32.875 31.700 -1.442 0.000 1.006 34 T N -2.802 111.214 114.554 -0.896 0.000 2.696 34 T HA 0.246 4.629 4.350 0.056 0.000 0.291 34 T C 1.047 175.505 174.700 -0.404 0.000 1.095 34 T CA -0.593 61.206 62.100 -0.501 0.000 1.026 34 T CB 1.031 69.778 68.868 -0.201 0.000 1.390 34 T HN 0.421 nan 8.240 nan 0.000 0.513 35 E N 0.478 120.568 120.200 -0.183 0.000 2.418 35 E HA -0.054 4.330 4.350 0.056 0.000 0.197 35 E C 1.330 178.036 176.600 0.178 0.000 1.026 35 E CA 1.684 57.985 56.400 -0.165 0.000 0.862 35 E CB -0.695 29.161 29.700 0.260 0.000 0.799 35 E HN 0.812 nan 8.360 nan 0.000 0.518 36 T N -0.749 113.893 114.554 0.147 0.000 3.401 36 T HA 0.266 4.650 4.350 0.056 0.000 0.225 36 T C 1.223 176.000 174.700 0.128 0.000 0.961 36 T CA 0.905 63.137 62.100 0.221 0.000 1.429 36 T CB -0.402 68.567 68.868 0.170 0.000 1.213 36 T HN 0.142 nan 8.240 nan 0.000 0.440 37 V N -2.086 117.845 119.914 0.029 0.000 3.160 37 V HA 0.702 4.855 4.120 0.056 0.000 0.310 37 V C -1.116 174.900 176.094 -0.130 0.000 1.181 37 V CA -1.924 60.383 62.300 0.012 0.000 1.047 37 V CB 1.035 32.887 31.823 0.048 0.000 1.068 37 V HN 0.454 nan 8.190 nan 0.000 0.441 38 Y N 0.914 121.053 120.300 -0.268 0.000 2.480 38 Y HA 0.601 5.186 4.550 0.058 0.000 0.338 38 Y C 1.163 176.764 175.900 -0.498 0.000 1.220 38 Y CA 1.674 59.531 58.100 -0.406 0.000 1.430 38 Y CB 0.984 39.248 38.460 -0.327 0.000 1.311 38 Y HN 1.095 nan 8.280 nan 0.000 0.575 39 G N 1.953 110.309 108.800 -0.739 0.000 2.498 39 G HA2 0.530 4.524 3.960 0.056 0.000 0.312 39 G HA3 0.530 4.524 3.960 0.056 0.000 0.312 39 G C -2.168 172.358 174.900 -0.622 0.000 1.230 39 G CA -0.765 43.879 45.100 -0.759 0.000 0.968 39 G HN 0.485 nan 8.290 nan 0.000 0.481 40 L N 1.663 122.700 121.223 -0.309 0.000 2.316 40 L HA 0.782 5.156 4.340 0.056 0.000 0.280 40 L C 0.392 177.244 176.870 -0.031 0.000 1.006 40 L CA -0.433 54.329 54.840 -0.131 0.000 0.836 40 L CB 0.993 42.977 42.059 -0.125 0.000 1.221 40 L HN 0.687 nan 8.230 nan 0.000 0.418 41 G N 3.067 111.948 108.800 0.134 0.000 2.568 41 G HA2 0.910 4.904 3.960 0.056 0.000 0.313 41 G HA3 0.910 4.904 3.960 0.056 0.000 0.313 41 G C -1.604 173.317 174.900 0.035 0.000 1.227 41 G CA -0.179 44.994 45.100 0.121 0.000 0.979 41 G HN 0.995 nan 8.290 nan 0.000 0.486 42 A N 0.012 122.831 122.820 -0.000 0.000 2.602 42 A HA 0.654 5.008 4.320 0.056 0.000 0.290 42 A C -0.532 177.029 177.584 -0.039 0.000 1.114 42 A CA -0.804 51.225 52.037 -0.013 0.000 0.683 42 A CB 1.318 20.325 19.000 0.012 0.000 1.281 42 A HN 0.755 nan 8.150 nan 0.000 0.416 43 N N 0.909 119.589 118.700 -0.033 0.000 2.386 43 N HA 0.149 4.923 4.740 0.056 0.000 0.273 43 N C 1.221 176.688 175.510 -0.071 0.000 1.331 43 N CA 0.709 53.728 53.050 -0.051 0.000 0.891 43 N CB 1.062 39.558 38.487 0.015 0.000 1.139 43 N HN 0.820 nan 8.380 nan 0.000 0.487 44 A N 4.211 126.910 122.820 -0.203 0.000 2.131 44 A HA -0.112 4.241 4.320 0.056 0.000 0.220 44 A C 1.242 178.725 177.584 -0.167 0.000 1.158 44 A CA 0.967 52.866 52.037 -0.230 0.000 0.665 44 A CB -0.499 18.281 19.000 -0.366 0.000 0.795 44 A HN 0.653 nan 8.150 nan 0.000 0.460 45 F N -0.283 119.680 119.950 0.021 0.000 2.776 45 F HA 0.173 4.729 4.527 0.050 0.000 0.300 45 F C 0.590 176.403 175.800 0.022 0.000 1.116 45 F CA -0.639 57.374 58.000 0.021 0.000 1.375 45 F CB 0.143 39.152 39.000 0.015 0.000 1.109 45 F HN 0.085 nan 8.300 nan 0.000 0.585 46 D N 0.057 120.560 120.400 0.170 0.000 2.467 46 D HA 0.215 4.889 4.640 0.056 0.000 0.220 46 D C 1.465 177.819 176.300 0.089 0.000 1.103 46 D CA 0.053 54.122 54.000 0.114 0.000 0.886 46 D CB 1.253 42.105 40.800 0.086 0.000 1.025 46 D HN 0.238 nan 8.370 nan 0.000 0.514 47 G N 3.715 112.565 108.800 0.084 0.000 2.446 47 G HA2 -0.310 3.684 3.960 0.056 0.000 0.217 47 G HA3 -0.310 3.684 3.960 0.056 0.000 0.217 47 G C 1.354 176.292 174.900 0.064 0.000 1.168 47 G CA 0.458 45.600 45.100 0.071 0.000 0.771 47 G HN 0.535 nan 8.290 nan 0.000 0.551 48 N N 0.823 119.554 118.700 0.052 0.000 2.166 48 N HA -0.041 4.732 4.740 0.056 0.000 0.186 48 N C 2.557 178.100 175.510 0.057 0.000 1.019 48 N CA 0.757 53.834 53.050 0.045 0.000 0.856 48 N CB -0.148 38.360 38.487 0.034 0.000 0.993 48 N HN 0.371 nan 8.380 nan 0.000 0.426 49 A N 0.695 123.550 122.820 0.057 0.000 1.898 49 A HA -0.129 4.225 4.320 0.056 0.000 0.216 49 A C 2.413 180.041 177.584 0.073 0.000 1.181 49 A CA 0.959 53.028 52.037 0.054 0.000 0.620 49 A CB -0.871 18.155 19.000 0.044 0.000 0.819 49 A HN 0.451 nan 8.150 nan 0.000 0.442 50 C N -1.199 118.157 119.300 0.094 0.000 2.422 50 C HA -0.046 4.448 4.460 0.056 0.000 0.279 50 C C 2.474 177.618 174.990 0.256 0.000 1.305 50 C CA 1.046 60.150 59.018 0.143 0.000 1.757 50 C CB -1.434 26.403 27.740 0.162 0.000 1.962 50 C HN 0.661 nan 8.230 nan 0.000 0.499 51 L N 1.444 122.793 121.223 0.210 0.000 2.191 51 L HA -0.097 4.277 4.340 0.056 0.000 0.212 51 L C 2.305 179.311 176.870 0.228 0.000 1.103 51 L CA 1.790 56.775 54.840 0.241 0.000 0.769 51 L CB -0.640 41.468 42.059 0.081 0.000 0.908 51 L HN 0.274 nan 8.230 nan 0.000 0.438 52 K N -0.557 119.924 120.400 0.134 0.000 2.209 52 K HA -0.124 4.230 4.320 0.056 0.000 0.204 52 K C 2.014 178.655 176.600 0.067 0.000 1.048 52 K CA 1.542 57.880 56.287 0.084 0.000 0.940 52 K CB -0.229 32.301 32.500 0.050 0.000 0.729 52 K HN 0.397 nan 8.250 nan 0.000 0.451 53 I N 0.052 120.657 120.570 0.058 0.000 2.202 53 I HA -0.255 3.949 4.170 0.056 0.000 0.242 53 I C 1.841 177.887 176.117 -0.119 0.000 1.091 53 I CA 1.381 62.639 61.300 -0.070 0.000 1.368 53 I CB -0.264 37.632 38.000 -0.174 0.000 1.058 53 I HN 0.027 nan 8.210 nan 0.000 0.410 54 F N 1.093 121.038 119.950 -0.008 0.000 2.134 54 F HA -0.229 4.332 4.527 0.056 0.000 0.299 54 F C 2.728 178.519 175.800 -0.014 0.000 1.097 54 F CA 1.409 59.403 58.000 -0.011 0.000 1.264 54 F CB -0.607 38.389 39.000 -0.007 0.000 1.001 54 F HN 0.079 nan 8.300 nan 0.000 0.479 55 Q N 0.006 119.909 119.800 0.173 0.000 2.084 55 Q HA -0.162 4.212 4.340 0.056 0.000 0.202 55 Q C 2.534 178.557 176.000 0.038 0.000 0.978 55 Q CA 1.416 57.272 55.803 0.088 0.000 0.844 55 Q CB -0.528 28.251 28.738 0.070 0.000 0.898 55 Q HN 0.452 nan 8.270 nan 0.000 0.426 56 A N 1.453 124.282 122.820 0.015 0.000 1.930 56 A HA -0.170 4.183 4.320 0.056 0.000 0.217 56 A C 1.827 179.393 177.584 -0.031 0.000 1.175 56 A CA 1.400 53.429 52.037 -0.014 0.000 0.627 56 A CB -0.130 18.854 19.000 -0.028 0.000 0.815 56 A HN 0.161 nan 8.150 nan 0.000 0.443 57 K N -1.758 118.616 120.400 -0.044 0.000 2.356 57 K HA 0.035 4.389 4.320 0.056 0.000 0.195 57 K C 0.296 176.879 176.600 -0.028 0.000 1.037 57 K CA 0.376 56.627 56.287 -0.060 0.000 1.014 57 K CB 0.212 32.646 32.500 -0.109 0.000 0.815 57 K HN 0.405 nan 8.250 nan 0.000 0.507 58 N N 1.811 120.516 118.700 0.009 0.000 2.756 58 N HA -0.191 4.583 4.740 0.056 0.000 0.248 58 N C -0.972 174.565 175.510 0.044 0.000 1.062 58 N CA 0.381 53.450 53.050 0.031 0.000 0.696 58 N CB -0.875 37.617 38.487 0.007 0.000 0.946 58 N HN 0.227 nan 8.380 nan 0.000 0.548 59 R N 0.601 121.154 120.500 0.088 0.000 2.357 59 R HA 0.463 4.837 4.340 0.056 0.000 0.296 59 R C -2.227 174.218 176.300 0.241 0.000 1.052 59 R CA -1.493 54.678 56.100 0.119 0.000 0.988 59 R CB 0.665 30.977 30.300 0.021 0.000 1.025 59 R HN 0.040 nan 8.270 nan 0.000 0.469 60 P HA -0.051 nan 4.420 nan 0.000 0.264 60 P C 0.471 177.871 177.300 0.168 0.000 1.193 60 P CA -0.097 63.071 63.100 0.113 0.000 0.763 60 P CB 0.853 32.590 31.700 0.061 0.000 0.810 61 V N 2.108 122.021 119.914 -0.002 0.000 2.828 61 V HA -0.199 3.955 4.120 0.056 0.000 0.260 61 V C 1.114 177.097 176.094 -0.184 0.000 1.101 61 V CA 1.820 63.943 62.300 -0.295 0.000 1.123 61 V CB -0.822 30.805 31.823 -0.326 0.000 0.704 61 V HN 0.569 nan 8.190 nan 0.000 0.493 62 D N -0.342 120.045 120.400 -0.021 0.000 2.328 62 D HA 0.059 4.733 4.640 0.056 0.000 0.221 62 D C 0.582 176.932 176.300 0.083 0.000 1.072 62 D CA 0.149 54.156 54.000 0.012 0.000 0.850 62 D CB -0.170 40.633 40.800 0.004 0.000 0.922 62 D HN 0.338 nan 8.370 nan 0.000 0.516 63 N N 2.385 121.189 118.700 0.173 0.000 2.500 63 N HA 0.131 4.905 4.740 0.056 0.000 0.236 63 N C -2.532 173.125 175.510 0.246 0.000 1.022 63 N CA -1.774 51.378 53.050 0.171 0.000 0.935 63 N CB 1.318 39.890 38.487 0.142 0.000 1.147 63 N HN -0.070 nan 8.380 nan 0.000 0.512 64 P HA 0.027 nan 4.420 nan 0.000 0.269 64 P C -0.294 177.077 177.300 0.118 0.000 1.217 64 P CA 0.024 63.225 63.100 0.168 0.000 0.783 64 P CB 1.296 33.058 31.700 0.103 0.000 0.898 65 L N 0.907 122.196 121.223 0.111 0.000 2.365 65 L HA 0.535 4.909 4.340 0.056 0.000 0.267 65 L C 0.748 177.644 176.870 0.042 0.000 1.033 65 L CA -1.260 53.609 54.840 0.048 0.000 0.802 65 L CB 0.736 42.821 42.059 0.043 0.000 1.267 65 L HN 0.243 nan 8.230 nan 0.000 0.457 66 I N 0.862 121.457 120.570 0.042 0.000 2.377 66 I HA 0.256 4.460 4.170 0.056 0.000 0.293 66 I C -0.506 175.601 176.117 -0.017 0.000 0.987 66 I CA -0.730 60.553 61.300 -0.027 0.000 1.185 66 I CB 2.114 40.051 38.000 -0.105 0.000 1.341 66 I HN 0.164 nan 8.210 nan 0.000 0.455 67 V N 6.202 126.064 119.914 -0.086 0.000 2.432 67 V HA 0.153 4.306 4.120 0.056 0.000 0.271 67 V C -0.423 175.550 176.094 -0.203 0.000 1.046 67 V CA -0.471 61.788 62.300 -0.068 0.000 0.945 67 V CB 0.420 32.187 31.823 -0.093 0.000 0.992 67 V HN 0.535 nan 8.190 nan 0.000 0.471 68 H N 4.896 123.877 119.070 -0.148 0.000 2.488 68 H HA 0.661 5.250 4.556 0.054 0.000 0.322 68 H C 0.150 175.320 175.328 -0.263 0.000 1.078 68 H CA -0.418 55.512 56.048 -0.196 0.000 1.260 68 H CB 1.063 30.762 29.762 -0.106 0.000 1.425 68 H HN 0.710 nan 8.280 nan 0.000 0.471 69 I N -1.138 119.265 120.570 -0.278 0.000 2.910 69 I HA 0.758 4.962 4.170 0.056 0.000 0.310 69 I C 0.203 176.140 176.117 -0.301 0.000 1.043 69 I CA -1.279 59.842 61.300 -0.297 0.000 1.053 69 I CB 2.496 40.271 38.000 -0.376 0.000 1.242 69 I HN 0.551 nan 8.210 nan 0.000 0.452 70 A N 1.708 124.391 122.820 -0.228 0.000 2.358 70 A HA 0.373 4.727 4.320 0.056 0.000 0.223 70 A C -0.148 177.345 177.584 -0.150 0.000 1.218 70 A CA 0.557 52.490 52.037 -0.174 0.000 0.942 70 A CB -0.444 18.488 19.000 -0.112 0.000 1.005 70 A HN 0.941 nan 8.150 nan 0.000 0.514 71 D N -4.169 116.122 120.400 -0.181 0.000 2.639 71 D HA 0.392 5.066 4.640 0.056 0.000 0.271 71 D C -0.170 176.019 176.300 -0.185 0.000 1.254 71 D CA -0.614 53.322 54.000 -0.106 0.000 0.810 71 D CB -0.154 40.666 40.800 0.033 0.000 1.351 71 D HN -0.173 nan 8.370 nan 0.000 0.427 72 F N -0.121 119.871 119.950 0.071 0.000 2.407 72 F HA 0.042 4.589 4.527 0.034 0.000 0.299 72 F C 2.172 178.043 175.800 0.117 0.000 1.097 72 F CA 0.855 58.895 58.000 0.067 0.000 1.422 72 F CB -0.423 38.660 39.000 0.138 0.000 1.067 72 F HN 0.451 nan 8.300 nan 0.000 0.539 73 N N 0.492 119.368 118.700 0.295 0.000 2.166 73 N HA -0.206 4.567 4.740 0.056 0.000 0.186 73 N C 1.663 177.304 175.510 0.219 0.000 1.019 73 N CA 1.533 54.763 53.050 0.300 0.000 0.856 73 N CB -0.168 38.438 38.487 0.199 0.000 0.993 73 N HN 0.339 nan 8.380 nan 0.000 0.426 74 Q N -0.627 119.228 119.800 0.092 0.000 2.167 74 Q HA -0.098 4.276 4.340 0.056 0.000 0.202 74 Q C 1.930 177.924 176.000 -0.011 0.000 0.970 74 Q CA 0.879 56.709 55.803 0.044 0.000 0.855 74 Q CB -0.158 28.553 28.738 -0.045 0.000 0.911 74 Q HN 0.389 nan 8.270 nan 0.000 0.438 75 L N 0.090 121.234 121.223 -0.132 0.000 2.013 75 L HA -0.184 4.189 4.340 0.056 0.000 0.212 75 L C 1.632 178.383 176.870 -0.199 0.000 1.073 75 L CA 1.823 56.517 54.840 -0.242 0.000 0.753 75 L CB -0.471 41.348 42.059 -0.400 0.000 0.890 75 L HN 0.087 nan 8.230 nan 0.000 0.432 76 F N -0.001 120.027 119.950 0.130 0.000 2.699 76 F HA -0.017 4.534 4.527 0.040 0.000 0.298 76 F C 2.260 178.126 175.800 0.110 0.000 1.154 76 F CA 0.700 58.769 58.000 0.114 0.000 1.457 76 F CB -0.614 38.450 39.000 0.107 0.000 1.106 76 F HN 0.274 nan 8.300 nan 0.000 0.585 77 E N -0.220 120.131 120.200 0.252 0.000 2.230 77 E HA -0.052 4.332 4.350 0.056 0.000 0.192 77 E C 2.122 178.883 176.600 0.269 0.000 0.987 77 E CA 1.261 57.817 56.400 0.261 0.000 0.841 77 E CB 0.054 29.966 29.700 0.354 0.000 0.783 77 E HN 0.404 nan 8.360 nan 0.000 0.481 78 V N -2.775 117.254 119.914 0.191 0.000 3.621 78 V HA 0.468 4.622 4.120 0.056 0.000 0.263 78 V C 0.588 176.746 176.094 0.107 0.000 1.272 78 V CA 0.069 62.459 62.300 0.149 0.000 1.080 78 V CB 0.530 32.386 31.823 0.055 0.000 0.816 78 V HN 0.066 nan 8.190 nan 0.000 0.451 79 A N 1.139 124.017 122.820 0.096 0.000 2.423 79 A HA 0.904 5.257 4.320 0.056 0.000 0.304 79 A C -0.519 177.150 177.584 0.142 0.000 1.104 79 A CA -0.596 51.495 52.037 0.090 0.000 0.757 79 A CB 1.846 20.874 19.000 0.047 0.000 1.313 79 A HN 0.627 nan 8.150 nan 0.000 0.423 80 K N -0.215 120.263 120.400 0.130 0.000 2.499 80 K HA 0.596 4.950 4.320 0.056 0.000 0.277 80 K C -1.338 175.332 176.600 0.117 0.000 1.025 80 K CA -0.643 55.737 56.287 0.155 0.000 0.900 80 K CB 1.097 33.670 32.500 0.122 0.000 1.494 80 K HN 0.360 nan 8.250 nan 0.000 0.442 81 D N 0.522 120.988 120.400 0.111 0.000 2.708 81 D HA -0.164 4.510 4.640 0.056 0.000 0.236 81 D C -0.527 175.818 176.300 0.075 0.000 1.146 81 D CA 0.991 55.038 54.000 0.079 0.000 0.662 81 D CB -1.176 39.659 40.800 0.057 0.000 1.059 81 D HN 0.479 nan 8.370 nan 0.000 0.428 82 I N 0.714 121.347 120.570 0.105 0.000 2.396 82 I HA 0.143 4.347 4.170 0.056 0.000 0.289 82 I C -1.542 174.607 176.117 0.054 0.000 1.056 82 I CA -1.585 59.757 61.300 0.069 0.000 1.365 82 I CB 0.451 38.502 38.000 0.084 0.000 1.407 82 I HN -0.278 nan 8.210 nan 0.000 0.509 83 P HA 0.013 nan 4.420 nan 0.000 0.266 83 P C 0.179 177.489 177.300 0.017 0.000 1.195 83 P CA -0.136 62.980 63.100 0.027 0.000 0.768 83 P CB 0.562 32.282 31.700 0.034 0.000 0.838 84 D N 2.022 122.432 120.400 0.017 0.000 2.158 84 D HA -0.194 4.480 4.640 0.056 0.000 0.197 84 D C 1.580 177.870 176.300 -0.016 0.000 0.995 84 D CA 1.429 55.431 54.000 0.003 0.000 0.846 84 D CB -0.015 40.784 40.800 -0.001 0.000 0.941 84 D HN 0.497 nan 8.370 nan 0.000 0.456 85 K N 0.879 121.276 120.400 -0.004 0.000 2.097 85 K HA -0.100 4.254 4.320 0.056 0.000 0.206 85 K C 2.040 178.627 176.600 -0.022 0.000 1.049 85 K CA 0.705 56.983 56.287 -0.015 0.000 0.933 85 K CB 0.098 32.608 32.500 0.017 0.000 0.717 85 K HN -0.073 nan 8.250 nan 0.000 0.442 86 V N 1.593 121.508 119.914 0.001 0.000 2.343 86 V HA -0.238 3.915 4.120 0.056 0.000 0.247 86 V C 2.274 178.219 176.094 -0.249 0.000 1.051 86 V CA 1.410 63.657 62.300 -0.088 0.000 1.036 86 V CB -0.429 31.306 31.823 -0.147 0.000 0.654 86 V HN 0.344 nan 8.190 nan 0.000 0.451 87 L N 0.121 121.253 121.223 -0.152 0.000 2.046 87 L HA -0.118 4.255 4.340 0.056 0.000 0.208 87 L C 2.515 179.289 176.870 -0.160 0.000 1.077 87 L CA 1.894 56.655 54.840 -0.132 0.000 0.747 87 L CB -0.798 41.257 42.059 -0.006 0.000 0.896 87 L HN 0.281 nan 8.230 nan 0.000 0.432 88 E N -0.181 119.946 120.200 -0.123 0.000 2.077 88 E HA -0.220 4.164 4.350 0.056 0.000 0.193 88 E C 2.340 178.865 176.600 -0.125 0.000 0.989 88 E CA 1.849 58.178 56.400 -0.119 0.000 0.800 88 E CB -0.274 29.372 29.700 -0.089 0.000 0.746 88 E HN 0.589 nan 8.360 nan 0.000 0.452 89 I N 0.941 121.430 120.570 -0.136 0.000 2.353 89 I HA -0.200 4.004 4.170 0.056 0.000 0.248 89 I C 2.506 178.544 176.117 -0.131 0.000 1.119 89 I CA 0.807 62.039 61.300 -0.113 0.000 1.417 89 I CB -0.307 37.631 38.000 -0.103 0.000 1.078 89 I HN -0.016 nan 8.210 nan 0.000 0.421 90 A N 0.290 122.928 122.820 -0.302 0.000 1.940 90 A HA -0.265 4.089 4.320 0.056 0.000 0.219 90 A C 2.193 179.778 177.584 0.002 0.000 1.176 90 A CA 1.556 53.297 52.037 -0.493 0.000 0.631 90 A CB -0.602 17.952 19.000 -0.743 0.000 0.814 90 A HN 0.492 nan 8.150 nan 0.000 0.446 91 Q N -0.767 119.032 119.800 -0.001 0.000 2.437 91 Q HA -0.016 4.358 4.340 0.056 0.000 0.210 91 Q C 1.756 177.825 176.000 0.115 0.000 0.972 91 Q CA 1.278 57.096 55.803 0.024 0.000 0.903 91 Q CB -0.270 28.293 28.738 -0.291 0.000 0.967 91 Q HN 1.000 nan 8.270 nan 0.000 0.486 92 I N -3.843 116.776 120.570 0.081 0.000 4.035 92 I HA 0.068 4.272 4.170 0.056 0.000 0.321 92 I C 1.552 177.772 176.117 0.172 0.000 1.289 92 I CA 0.034 61.400 61.300 0.109 0.000 1.236 92 I CB 0.426 38.463 38.000 0.062 0.000 1.076 92 I HN -0.049 nan 8.210 nan 0.000 0.418 93 V N -3.342 116.666 119.914 0.157 0.000 3.644 93 V HA 0.288 4.442 4.120 0.056 0.000 0.267 93 V C 0.423 176.733 176.094 0.359 0.000 1.277 93 V CA -0.250 62.179 62.300 0.214 0.000 1.096 93 V CB -0.536 31.279 31.823 -0.013 0.000 0.828 93 V HN 0.312 nan 8.190 nan 0.000 0.446 94 W N 1.631 123.061 121.300 0.216 0.000 2.551 94 W HA 0.692 5.381 4.660 0.048 0.000 0.330 94 W C -2.498 174.122 176.519 0.167 0.000 1.063 94 W CA -3.145 54.300 57.345 0.168 0.000 1.222 94 W CB 0.347 29.876 29.460 0.114 0.000 1.349 94 W HN 0.073 nan 8.180 nan 0.000 0.536 95 P HA 0.506 nan 4.420 nan 0.000 0.271 95 P C -0.090 177.409 177.300 0.330 0.000 1.216 95 P CA 0.203 63.437 63.100 0.223 0.000 0.776 95 P CB 0.883 32.660 31.700 0.129 0.000 0.881 96 G N 2.207 111.217 108.800 0.349 0.000 2.489 96 G HA2 0.358 4.352 3.960 0.056 0.000 0.291 96 G HA3 0.358 4.352 3.960 0.056 0.000 0.291 96 G C -3.042 172.052 174.900 0.324 0.000 1.487 96 G CA -0.845 44.489 45.100 0.391 0.000 0.795 96 G HN 0.263 nan 8.290 nan 0.000 0.513 97 P HA 0.252 nan 4.420 nan 0.000 0.237 97 P C -0.601 176.773 177.300 0.123 0.000 1.723 97 P CA -0.003 63.208 63.100 0.185 0.000 0.882 97 P CB 0.071 31.829 31.700 0.097 0.000 1.810 98 L N 0.102 121.385 121.223 0.100 0.000 2.376 98 L HA 0.531 4.904 4.340 0.056 0.000 0.275 98 L C -0.717 176.137 176.870 -0.026 0.000 0.987 98 L CA -0.207 54.550 54.840 -0.138 0.000 0.828 98 L CB 2.186 43.882 42.059 -0.604 0.000 1.249 98 L HN -0.266 nan 8.230 nan 0.000 0.409 99 T N 5.230 119.695 114.554 -0.148 0.000 2.824 99 T HA 0.579 4.963 4.350 0.056 0.000 0.280 99 T C -0.798 173.780 174.700 -0.204 0.000 0.995 99 T CA 0.080 62.154 62.100 -0.042 0.000 1.009 99 T CB 0.473 69.317 68.868 -0.041 0.000 0.955 99 T HN 0.257 nan 8.240 nan 0.000 0.452 100 F N 1.775 121.787 119.950 0.102 0.000 2.436 100 F HA 0.494 5.056 4.527 0.058 0.000 0.340 100 F C 0.156 175.964 175.800 0.013 0.000 1.113 100 F CA -0.970 57.034 58.000 0.007 0.000 1.022 100 F CB 1.376 40.370 39.000 -0.009 0.000 1.128 100 F HN 0.170 nan 8.300 nan 0.000 0.466 101 V N 5.779 125.784 119.914 0.152 0.000 2.385 101 V HA 0.407 4.560 4.120 0.056 0.000 0.269 101 V C 0.030 176.184 176.094 0.101 0.000 1.043 101 V CA -0.344 62.013 62.300 0.096 0.000 0.906 101 V CB 0.741 32.590 31.823 0.044 0.000 0.995 101 V HN 0.564 nan 8.190 nan 0.000 0.467 102 L N 4.306 125.583 121.223 0.091 0.000 2.230 102 L HA 0.682 5.055 4.340 0.056 0.000 0.255 102 L C -0.212 176.693 176.870 0.058 0.000 1.039 102 L CA -1.338 53.544 54.840 0.069 0.000 0.846 102 L CB 1.521 43.620 42.059 0.067 0.000 1.419 102 L HN 0.286 nan 8.230 nan 0.000 0.435 103 K N 2.062 122.494 120.400 0.054 0.000 2.322 103 K HA 0.208 4.562 4.320 0.056 0.000 0.283 103 K C -0.487 176.151 176.600 0.063 0.000 1.042 103 K CA -0.257 56.063 56.287 0.054 0.000 0.958 103 K CB 0.930 33.462 32.500 0.052 0.000 0.984 103 K HN 0.492 nan 8.250 nan 0.000 0.473 104 K N 0.045 120.482 120.400 0.062 0.000 2.107 104 K HA 0.271 4.624 4.320 0.056 0.000 0.251 104 K C 0.203 176.849 176.600 0.077 0.000 1.012 104 K CA -0.611 55.719 56.287 0.071 0.000 0.920 104 K CB 0.530 33.069 32.500 0.067 0.000 1.033 104 K HN 0.579 nan 8.250 nan 0.000 0.478 105 T N -1.500 113.109 114.554 0.092 0.000 2.936 105 T HA 0.184 4.568 4.350 0.056 0.000 0.282 105 T C 0.742 175.492 174.700 0.083 0.000 1.003 105 T CA -0.854 61.301 62.100 0.091 0.000 1.005 105 T CB 1.258 70.194 68.868 0.114 0.000 1.097 105 T HN 0.587 nan 8.240 nan 0.000 0.532 106 E N 0.055 120.294 120.200 0.065 0.000 2.409 106 E HA -0.031 4.353 4.350 0.056 0.000 0.198 106 E C 1.904 178.540 176.600 0.060 0.000 1.024 106 E CA 0.472 56.904 56.400 0.052 0.000 0.861 106 E CB -0.091 29.628 29.700 0.032 0.000 0.788 106 E HN 0.585 nan 8.360 nan 0.000 0.521 107 R N 0.217 120.766 120.500 0.083 0.000 2.275 107 R HA 0.066 4.439 4.340 0.056 0.000 0.199 107 R C 0.418 176.857 176.300 0.232 0.000 0.989 107 R CA 0.096 56.258 56.100 0.103 0.000 1.016 107 R CB 0.407 30.735 30.300 0.047 0.000 0.918 107 R HN -0.098 nan 8.270 nan 0.000 0.473 108 V N 3.721 123.747 119.914 0.187 0.000 2.408 108 V HA 0.163 4.317 4.120 0.056 0.000 0.267 108 V C -2.039 174.125 176.094 0.118 0.000 1.047 108 V CA -1.912 60.488 62.300 0.167 0.000 0.937 108 V CB 0.936 32.829 31.823 0.117 0.000 0.999 108 V HN -0.008 nan 8.190 nan 0.000 0.472 109 P HA 0.088 nan 4.420 nan 0.000 0.269 109 P C 0.822 178.159 177.300 0.062 0.000 1.215 109 P CA -0.306 62.845 63.100 0.084 0.000 0.780 109 P CB 0.744 32.499 31.700 0.091 0.000 0.898 110 K N 1.644 122.067 120.400 0.038 0.000 2.147 110 K HA -0.210 4.144 4.320 0.056 0.000 0.205 110 K C 1.181 177.786 176.600 0.008 0.000 1.049 110 K CA 1.571 57.869 56.287 0.018 0.000 0.936 110 K CB -0.030 32.469 32.500 -0.003 0.000 0.722 110 K HN 0.293 nan 8.250 nan 0.000 0.446 111 E N 0.205 120.411 120.200 0.009 0.000 2.160 111 E HA -0.146 4.238 4.350 0.056 0.000 0.195 111 E C 1.814 178.495 176.600 0.136 0.000 0.991 111 E CA 1.080 57.479 56.400 -0.001 0.000 0.810 111 E CB -0.028 29.697 29.700 0.042 0.000 0.742 111 E HN 0.093 nan 8.360 nan 0.000 0.466 112 V N 0.277 120.269 119.914 0.130 0.000 2.535 112 V HA -0.134 4.020 4.120 0.056 0.000 0.246 112 V C 2.153 178.322 176.094 0.125 0.000 1.045 112 V CA 1.938 64.325 62.300 0.146 0.000 1.058 112 V CB -0.481 31.397 31.823 0.091 0.000 0.689 112 V HN 0.478 nan 8.190 nan 0.000 0.461 113 T N -2.597 112.009 114.554 0.087 0.000 3.086 113 T HA 0.452 4.836 4.350 0.056 0.000 0.250 113 T C 1.110 175.846 174.700 0.060 0.000 1.074 113 T CA 0.587 62.729 62.100 0.071 0.000 0.988 113 T CB 0.374 69.276 68.868 0.056 0.000 0.988 113 T HN 1.050 nan 8.240 nan 0.000 0.530 114 A N 0.388 123.239 122.820 0.052 0.000 2.832 114 A HA 0.106 4.459 4.320 0.056 0.000 0.280 114 A C 1.913 179.502 177.584 0.008 0.000 1.464 114 A CA 1.187 53.235 52.037 0.018 0.000 0.804 114 A CB -2.312 16.715 19.000 0.045 0.000 1.020 114 A HN 2.128 nan 8.150 nan 0.000 0.563 115 G N -2.810 105.996 108.800 0.010 0.000 2.212 115 G HA2 -0.267 3.726 3.960 0.056 0.000 0.266 115 G HA3 -0.267 3.726 3.960 0.056 0.000 0.266 115 G C 0.333 175.245 174.900 0.019 0.000 0.978 115 G CA 0.638 45.743 45.100 0.010 0.000 0.632 115 G HN 1.506 nan 8.290 nan 0.000 0.537 116 L N 0.743 121.982 121.223 0.026 0.000 2.473 116 L HA 0.242 4.616 4.340 0.056 0.000 0.268 116 L C 1.210 178.099 176.870 0.032 0.000 1.215 116 L CA -0.128 54.730 54.840 0.029 0.000 0.823 116 L CB 0.295 42.375 42.059 0.034 0.000 1.099 116 L HN -0.011 nan 8.230 nan 0.000 0.483 117 D N -0.267 120.152 120.400 0.031 0.000 2.349 117 D HA -0.009 4.665 4.640 0.056 0.000 0.224 117 D C 0.733 177.057 176.300 0.040 0.000 1.029 117 D CA 0.518 54.538 54.000 0.034 0.000 0.879 117 D CB 0.145 40.963 40.800 0.030 0.000 0.906 117 D HN 0.698 nan 8.370 nan 0.000 0.528 118 T N -2.327 112.252 114.554 0.041 0.000 2.942 118 T HA 0.595 4.979 4.350 0.056 0.000 0.289 118 T C -0.326 174.403 174.700 0.049 0.000 1.044 118 T CA -0.909 61.218 62.100 0.045 0.000 1.023 118 T CB 2.774 71.667 68.868 0.042 0.000 1.123 118 T HN -0.184 nan 8.240 nan 0.000 0.512 119 V N 0.225 120.171 119.914 0.053 0.000 2.841 119 V HA 0.785 4.939 4.120 0.056 0.000 0.310 119 V C -0.696 175.431 176.094 0.054 0.000 1.090 119 V CA -0.843 61.488 62.300 0.051 0.000 0.930 119 V CB 1.573 33.425 31.823 0.050 0.000 1.014 119 V HN 1.450 nan 8.190 nan 0.000 0.425 120 A N 5.861 128.705 122.820 0.041 0.000 2.274 120 A HA 0.828 5.182 4.320 0.056 0.000 0.309 120 A C -0.841 176.750 177.584 0.011 0.000 1.226 120 A CA -0.366 51.694 52.037 0.039 0.000 0.853 120 A CB 1.047 20.057 19.000 0.017 0.000 1.146 120 A HN 1.118 nan 8.150 nan 0.000 0.518 121 V N 3.188 123.142 119.914 0.065 0.000 2.876 121 V HA 0.843 4.997 4.120 0.056 0.000 0.312 121 V C 0.049 176.171 176.094 0.046 0.000 1.085 121 V CA -0.684 61.617 62.300 0.003 0.000 0.945 121 V CB 1.838 33.703 31.823 0.070 0.000 1.017 121 V HN 1.241 nan 8.190 nan 0.000 0.428 125 A N 2.652 125.568 122.820 0.160 0.000 3.091 125 A HA 0.416 4.770 4.320 0.056 0.000 0.264 125 A C -0.077 177.650 177.584 0.238 0.000 1.673 125 A CA 0.096 52.257 52.037 0.206 0.000 1.362 125 A CB -0.637 18.531 19.000 0.279 0.000 1.137 125 A HN 0.616 nan 8.150 nan 0.000 0.617 126 H N 1.221 120.333 119.070 0.069 0.000 3.083 126 H HA 0.275 4.864 4.556 0.055 0.000 0.339 126 H C -2.708 172.636 175.328 0.027 0.000 1.020 126 H CA -1.403 54.654 56.048 0.015 0.000 1.360 126 H CB 2.390 32.023 29.762 -0.215 0.000 1.811 126 H HN 0.144 nan 8.280 nan 0.000 0.493 127 P HA -0.126 nan 4.420 nan 0.000 0.216 127 P C 1.712 179.109 177.300 0.161 0.000 1.153 127 P CA 1.268 64.426 63.100 0.096 0.000 0.858 127 P CB 0.478 32.195 31.700 0.029 0.000 0.789 128 I N -0.987 119.787 120.570 0.340 0.000 2.202 128 I HA -0.247 3.956 4.170 0.056 0.000 0.242 128 I C 2.334 178.457 176.117 0.010 0.000 1.091 128 I CA 1.471 62.861 61.300 0.149 0.000 1.368 128 I CB -0.772 37.294 38.000 0.110 0.000 1.058 128 I HN -0.080 nan 8.210 nan 0.000 0.410 129 A N 0.614 123.448 122.820 0.024 0.000 1.877 129 A HA -0.220 4.133 4.320 0.056 0.000 0.216 129 A C 2.234 179.730 177.584 -0.146 0.000 1.186 129 A CA 1.515 53.486 52.037 -0.111 0.000 0.620 129 A CB -0.873 18.161 19.000 0.056 0.000 0.822 129 A HN 0.332 nan 8.150 nan 0.000 0.443 130 L N -0.571 120.631 121.223 -0.034 0.000 2.017 130 L HA -0.191 4.183 4.340 0.056 0.000 0.208 130 L C 2.575 179.402 176.870 -0.071 0.000 1.073 130 L CA 2.006 56.815 54.840 -0.052 0.000 0.745 130 L CB -0.555 41.503 42.059 -0.002 0.000 0.894 130 L HN 0.356 nan 8.230 nan 0.000 0.432 131 Q N -1.066 118.707 119.800 -0.046 0.000 2.119 131 Q HA -0.169 4.205 4.340 0.056 0.000 0.201 131 Q C 2.238 178.183 176.000 -0.092 0.000 0.972 131 Q CA 1.400 57.174 55.803 -0.049 0.000 0.847 131 Q CB -0.633 28.093 28.738 -0.020 0.000 0.903 131 Q HN 0.451 nan 8.270 nan 0.000 0.433 132 L N 0.501 121.635 121.223 -0.148 0.000 2.046 132 L HA -0.134 4.240 4.340 0.056 0.000 0.208 132 L C 2.057 178.794 176.870 -0.221 0.000 1.077 132 L CA 1.480 56.193 54.840 -0.211 0.000 0.747 132 L CB -0.512 41.332 42.059 -0.359 0.000 0.896 132 L HN 0.107 nan 8.230 nan 0.000 0.432 133 I N -0.817 119.607 120.570 -0.244 0.000 2.179 133 I HA -0.285 3.919 4.170 0.056 0.000 0.242 133 I C 2.658 178.699 176.117 -0.127 0.000 1.088 133 I CA 1.252 62.429 61.300 -0.206 0.000 1.357 133 I CB -0.370 37.508 38.000 -0.202 0.000 1.051 133 I HN 0.227 nan 8.210 nan 0.000 0.409 134 R N 0.537 120.978 120.500 -0.098 0.000 2.080 134 R HA -0.167 4.207 4.340 0.056 0.000 0.236 134 R C 2.204 178.476 176.300 -0.046 0.000 1.137 134 R CA 1.314 57.379 56.100 -0.057 0.000 0.943 134 R CB -0.343 29.933 30.300 -0.040 0.000 0.846 134 R HN 0.326 nan 8.270 nan 0.000 0.431 135 E N 0.310 120.477 120.200 -0.054 0.000 2.204 135 E HA -0.062 4.322 4.350 0.056 0.000 0.194 135 E C 1.963 178.537 176.600 -0.044 0.000 0.989 135 E CA 0.894 57.269 56.400 -0.042 0.000 0.824 135 E CB 0.011 29.684 29.700 -0.044 0.000 0.756 135 E HN 0.194 nan 8.360 nan 0.000 0.477 136 S N -0.786 114.874 115.700 -0.066 0.000 2.406 136 S HA 0.023 4.527 4.470 0.056 0.000 0.228 136 S C 1.551 176.134 174.600 -0.028 0.000 1.020 136 S CA 0.891 59.056 58.200 -0.059 0.000 0.965 136 S CB 0.083 63.224 63.200 -0.099 0.000 0.798 136 S HN 0.493 nan 8.310 nan 0.000 0.488 137 G N 0.927 109.712 108.800 -0.024 0.000 2.148 137 G HA2 -0.243 3.750 3.960 0.056 0.000 0.254 137 G HA3 -0.243 3.750 3.960 0.056 0.000 0.254 137 G C 0.132 175.057 174.900 0.042 0.000 0.981 137 G CA 0.448 45.554 45.100 0.010 0.000 0.670 137 G HN 1.231 nan 8.290 nan 0.000 0.528 138 V N -4.321 115.593 119.914 -0.001 0.000 3.087 138 V HA 0.876 5.030 4.120 0.056 0.000 0.306 138 V C -2.711 173.289 176.094 -0.158 0.000 1.187 138 V CA -2.727 59.567 62.300 -0.010 0.000 0.999 138 V CB 2.159 33.999 31.823 0.028 0.000 1.049 138 V HN 0.015 nan 8.190 nan 0.000 0.431 139 P HA 0.453 nan 4.420 nan 0.000 0.269 139 P C -0.734 176.401 177.300 -0.274 0.000 1.215 139 P CA 0.070 62.995 63.100 -0.293 0.000 0.780 139 P CB 0.445 31.912 31.700 -0.387 0.000 0.898 140 I N 1.175 121.637 120.570 -0.179 0.000 2.389 140 I HA 0.434 4.638 4.170 0.056 0.000 0.288 140 I C 0.151 176.265 176.117 -0.004 0.000 0.999 140 I CA -0.934 60.282 61.300 -0.140 0.000 1.129 140 I CB 1.647 39.502 38.000 -0.242 0.000 1.288 140 I HN 0.291 nan 8.210 nan 0.000 0.444 141 A N 5.614 128.428 122.820 -0.009 0.000 2.366 141 A HA 0.859 5.213 4.320 0.056 0.000 0.272 141 A C -0.148 177.482 177.584 0.076 0.000 1.135 141 A CA -0.170 51.904 52.037 0.062 0.000 0.804 141 A CB 0.581 19.595 19.000 0.023 0.000 1.064 141 A HN 0.882 nan 8.150 nan 0.000 0.499 142 A N 4.165 127.068 122.820 0.137 0.000 2.555 142 A HA 0.801 5.154 4.320 0.056 0.000 0.297 142 A C -3.233 174.376 177.584 0.042 0.000 1.060 142 A CA -1.013 51.045 52.037 0.035 0.000 0.710 142 A CB 1.508 20.485 19.000 -0.038 0.000 1.282 142 A HN 0.611 nan 8.150 nan 0.000 0.399 143 P HA 0.518 nan 4.420 nan 0.000 0.307 143 P C 0.078 177.299 177.300 -0.131 0.000 1.307 143 P CA -0.381 62.663 63.100 -0.092 0.000 0.814 143 P CB 1.282 32.879 31.700 -0.173 0.000 1.311 144 S N -1.281 114.346 115.700 -0.122 0.000 2.573 144 S HA 0.261 4.765 4.470 0.056 0.000 0.277 144 S C 0.924 175.423 174.600 -0.168 0.000 1.346 144 S CA -0.213 57.898 58.200 -0.147 0.000 1.034 144 S CB -0.331 62.785 63.200 -0.140 0.000 0.879 144 S HN 0.576 nan 8.310 nan 0.000 0.528 145 A N 2.348 125.065 122.820 -0.171 0.000 2.929 145 A HA 0.238 4.592 4.320 0.056 0.000 0.279 145 A C 0.598 178.094 177.584 -0.148 0.000 1.418 145 A CA -0.878 51.063 52.037 -0.159 0.000 1.035 145 A CB -1.164 17.745 19.000 -0.151 0.000 1.047 145 A HN 0.847 nan 8.150 nan 0.000 0.609 146 N N -0.192 118.421 118.700 -0.145 0.000 2.443 146 N HA 0.424 5.197 4.740 0.056 0.000 0.293 146 N C -0.606 174.839 175.510 -0.109 0.000 1.159 146 N CA -0.739 52.232 53.050 -0.131 0.000 0.904 146 N CB 1.034 39.434 38.487 -0.144 0.000 1.214 146 N HN 0.157 nan 8.380 nan 0.000 0.513 147 L N 0.937 122.106 121.223 -0.089 0.000 2.461 147 L HA 0.077 4.450 4.340 0.056 0.000 0.272 147 L C 1.895 178.725 176.870 -0.068 0.000 1.197 147 L CA -0.194 54.604 54.840 -0.070 0.000 0.836 147 L CB 0.636 42.662 42.059 -0.056 0.000 1.105 147 L HN 0.857 nan 8.230 nan 0.000 0.477 148 A N 2.222 125.006 122.820 -0.060 0.000 1.916 148 A HA -0.304 4.050 4.320 0.056 0.000 0.224 148 A C 1.706 179.256 177.584 -0.058 0.000 1.366 148 A CA 2.830 54.833 52.037 -0.057 0.000 0.692 148 A CB -1.227 17.748 19.000 -0.041 0.000 0.841 148 A HN 0.868 nan 8.150 nan 0.000 0.480 149 T N -2.731 111.796 114.554 -0.044 0.000 3.244 149 T HA 0.462 4.846 4.350 0.056 0.000 0.254 149 T C 0.434 175.131 174.700 -0.005 0.000 1.024 149 T CA -0.366 61.719 62.100 -0.025 0.000 0.920 149 T CB -0.262 68.587 68.868 -0.033 0.000 1.042 149 T HN 0.482 nan 8.240 nan 0.000 0.572 150 R N 0.876 121.361 120.500 -0.025 0.000 2.892 150 R HA 0.564 4.938 4.340 0.056 0.000 0.265 150 R C -3.071 173.205 176.300 -0.039 0.000 1.025 150 R CA -2.586 53.506 56.100 -0.014 0.000 0.982 150 R CB 0.876 31.158 30.300 -0.029 0.000 1.185 150 R HN 0.073 nan 8.270 nan 0.000 0.484 151 P HA 0.028 nan 4.420 nan 0.000 0.269 151 P C -0.662 176.465 177.300 -0.288 0.000 1.209 151 P CA 0.033 63.074 63.100 -0.099 0.000 0.776 151 P CB 0.582 32.371 31.700 0.149 0.000 0.876 152 S N 4.078 119.376 115.700 -0.671 0.000 2.552 152 S HA 0.098 4.602 4.470 0.056 0.000 0.289 152 S C -1.910 172.524 174.600 -0.276 0.000 1.304 152 S CA -0.466 57.422 58.200 -0.521 0.000 1.063 152 S CB -0.654 62.121 63.200 -0.709 0.000 0.848 152 S HN 0.412 nan 8.310 nan 0.000 0.499 153 P HA 0.164 nan 4.420 nan 0.000 0.276 153 P C 0.277 177.548 177.300 -0.049 0.000 1.235 153 P CA -0.289 62.730 63.100 -0.134 0.000 0.772 153 P CB 0.932 32.502 31.700 -0.215 0.000 0.871 154 T N -0.560 113.937 114.554 -0.094 0.000 3.043 154 T HA 0.201 4.584 4.350 0.056 0.000 0.272 154 T C 0.436 174.909 174.700 -0.379 0.000 0.990 154 T CA -0.140 61.866 62.100 -0.157 0.000 0.897 154 T CB -0.020 68.736 68.868 -0.186 0.000 1.111 154 T HN 0.541 nan 8.240 nan 0.000 0.529 155 K N -0.428 119.773 120.400 -0.333 0.000 2.512 155 K HA 0.847 5.201 4.320 0.056 0.000 0.263 155 K C 1.017 177.301 176.600 -0.526 0.000 0.966 155 K CA -0.611 55.514 56.287 -0.270 0.000 0.851 155 K CB 1.332 33.743 32.500 -0.148 0.000 1.395 155 K HN -0.182 nan 8.250 nan 0.000 0.440 156 A N 0.992 123.571 122.820 -0.400 0.000 1.917 156 A HA -0.248 4.106 4.320 0.056 0.000 0.219 156 A C 2.018 179.414 177.584 -0.314 0.000 1.182 156 A CA 2.277 54.048 52.037 -0.442 0.000 0.633 156 A CB -0.885 18.043 19.000 -0.120 0.000 0.819 156 A HN 0.946 nan 8.150 nan 0.000 0.448 157 E N 0.610 120.696 120.200 -0.190 0.000 2.118 157 E HA -0.193 4.191 4.350 0.056 0.000 0.195 157 E C 1.376 177.883 176.600 -0.156 0.000 0.992 157 E CA 1.696 58.017 56.400 -0.131 0.000 0.804 157 E CB -0.323 29.333 29.700 -0.073 0.000 0.741 157 E HN 0.588 nan 8.360 nan 0.000 0.458 158 D N -0.636 119.643 120.400 -0.202 0.000 2.117 158 D HA -0.129 4.545 4.640 0.056 0.000 0.197 158 D C 1.994 178.168 176.300 -0.209 0.000 0.987 158 D CA 1.440 55.330 54.000 -0.183 0.000 0.829 158 D CB -0.248 40.433 40.800 -0.199 0.000 0.961 158 D HN 0.155 nan 8.370 nan 0.000 0.460 159 V N 1.183 120.908 119.914 -0.316 0.000 2.427 159 V HA -0.178 3.976 4.120 0.056 0.000 0.248 159 V C 2.527 178.515 176.094 -0.178 0.000 1.051 159 V CA 0.953 63.086 62.300 -0.278 0.000 1.048 159 V CB -0.323 31.258 31.823 -0.403 0.000 0.666 159 V HN 0.174 nan 8.190 nan 0.000 0.456 160 I N -0.192 120.279 120.570 -0.165 0.000 2.179 160 I HA -0.195 4.009 4.170 0.056 0.000 0.242 160 I C 2.411 178.479 176.117 -0.082 0.000 1.088 160 I CA 1.270 62.507 61.300 -0.105 0.000 1.357 160 I CB -0.434 37.513 38.000 -0.089 0.000 1.051 160 I HN 0.139 nan 8.210 nan 0.000 0.409 161 V N 0.853 120.717 119.914 -0.084 0.000 2.407 161 V HA -0.297 3.857 4.120 0.056 0.000 0.248 161 V C 1.937 177.995 176.094 -0.061 0.000 1.055 161 V CA 2.053 64.316 62.300 -0.062 0.000 1.049 161 V CB -0.658 31.132 31.823 -0.056 0.000 0.662 161 V HN 0.395 nan 8.190 nan 0.000 0.455 162 D N -0.325 120.028 120.400 -0.078 0.000 2.120 162 D HA 0.027 4.701 4.640 0.056 0.000 0.202 162 D C 1.773 178.033 176.300 -0.067 0.000 0.972 162 D CA 1.174 55.130 54.000 -0.073 0.000 0.837 162 D CB 0.038 40.783 40.800 -0.092 0.000 0.989 162 D HN 0.345 nan 8.370 nan 0.000 0.469 163 L N -0.251 120.927 121.223 -0.074 0.000 2.766 163 L HA 0.204 4.578 4.340 0.056 0.000 0.242 163 L C 0.403 177.244 176.870 -0.048 0.000 1.136 163 L CA -0.427 54.376 54.840 -0.061 0.000 0.933 163 L CB -0.021 41.996 42.059 -0.069 0.000 1.241 163 L HN -0.133 nan 8.230 nan 0.000 0.522 164 N N 1.599 120.269 118.700 -0.048 0.000 2.411 164 N HA 0.121 4.894 4.740 0.056 0.000 0.261 164 N C 1.178 176.672 175.510 -0.027 0.000 1.248 164 N CA 1.576 54.604 53.050 -0.037 0.000 0.885 164 N CB 0.717 39.182 38.487 -0.036 0.000 1.062 164 N HN 0.351 nan 8.380 nan 0.000 0.471 165 G N 3.485 112.272 108.800 -0.021 0.000 2.195 165 G HA2 -0.274 3.720 3.960 0.056 0.000 0.246 165 G HA3 -0.274 3.720 3.960 0.056 0.000 0.246 165 G C 0.925 175.816 174.900 -0.015 0.000 0.984 165 G CA 0.408 45.499 45.100 -0.016 0.000 0.633 165 G HN 0.652 nan 8.290 nan 0.000 0.525 166 R N -0.416 120.073 120.500 -0.019 0.000 2.404 166 R HA 0.471 4.845 4.340 0.056 0.000 0.237 166 R C 0.700 176.991 176.300 -0.014 0.000 0.907 166 R CA 0.857 56.947 56.100 -0.016 0.000 1.063 166 R CB 1.219 31.506 30.300 -0.022 0.000 1.134 166 R HN 0.783 nan 8.270 nan 0.000 0.529 167 V N -3.045 116.859 119.914 -0.015 0.000 3.102 167 V HA 0.376 4.530 4.120 0.056 0.000 0.312 167 V C 0.039 176.130 176.094 -0.005 0.000 1.135 167 V CA -0.963 61.331 62.300 -0.011 0.000 1.022 167 V CB 2.442 34.256 31.823 -0.015 0.000 1.056 167 V HN -0.176 nan 8.190 nan 0.000 0.436 168 D N 0.555 120.955 120.400 -0.000 0.000 2.123 168 D HA 0.097 4.771 4.640 0.056 0.000 0.200 168 D C 0.424 176.726 176.300 0.003 0.000 0.976 168 D CA 1.619 55.620 54.000 0.001 0.000 0.831 168 D CB 0.690 41.491 40.800 0.003 0.000 0.974 168 D HN 0.408 nan 8.370 nan 0.000 0.469 169 V N 0.932 120.850 119.914 0.007 0.000 2.888 169 V HA 0.385 4.539 4.120 0.056 0.000 0.309 169 V C -0.591 175.516 176.094 0.022 0.000 1.114 169 V CA -0.718 61.590 62.300 0.013 0.000 0.940 169 V CB 3.089 34.920 31.823 0.014 0.000 1.021 169 V HN -0.100 nan 8.190 nan 0.000 0.426 170 I N 4.570 125.154 120.570 0.022 0.000 2.439 170 I HA 0.475 4.679 4.170 0.056 0.000 0.285 170 I C -0.721 175.429 176.117 0.056 0.000 1.021 170 I CA -0.372 60.947 61.300 0.032 0.000 1.091 170 I CB 1.951 39.946 38.000 -0.008 0.000 1.242 170 I HN 0.434 nan 8.210 nan 0.000 0.439 171 I N 5.268 125.901 120.570 0.105 0.000 2.312 171 I HA 0.097 4.300 4.170 0.056 0.000 0.291 171 I C 0.073 176.291 176.117 0.167 0.000 1.031 171 I CA -0.154 61.212 61.300 0.110 0.000 1.293 171 I CB 0.762 38.823 38.000 0.102 0.000 1.403 171 I HN 0.507 nan 8.210 nan 0.000 0.484 172 D N 6.412 126.880 120.400 0.114 0.000 2.422 172 D HA 0.182 4.856 4.640 0.056 0.000 0.227 172 D C 0.651 177.041 176.300 0.150 0.000 1.190 172 D CA -0.138 53.938 54.000 0.125 0.000 0.905 172 D CB 1.040 41.878 40.800 0.063 0.000 1.034 172 D HN 0.705 nan 8.370 nan 0.000 0.507 173 G N 2.309 111.243 108.800 0.224 0.000 4.044 173 G HA2 0.518 4.511 3.960 0.056 0.000 0.297 173 G HA3 0.518 4.511 3.960 0.056 0.000 0.297 173 G C 0.736 175.757 174.900 0.202 0.000 1.101 173 G CA 0.080 45.274 45.100 0.158 0.000 0.884 173 G HN 0.828 nan 8.290 nan 0.000 0.538 174 G N 0.122 109.060 108.800 0.229 0.000 2.693 174 G HA2 -0.232 3.762 3.960 0.056 0.000 0.226 174 G HA3 -0.232 3.762 3.960 0.056 0.000 0.226 174 G C -0.401 174.678 174.900 0.298 0.000 1.354 174 G CA -0.446 44.794 45.100 0.234 0.000 0.873 174 G HN 0.635 nan 8.290 nan 0.000 0.562 175 H N 1.206 120.397 119.070 0.202 0.000 2.582 175 H HA 0.544 5.133 4.556 0.056 0.000 0.345 175 H C 1.315 176.763 175.328 0.200 0.000 1.104 175 H CA 0.792 56.961 56.048 0.202 0.000 1.390 175 H CB 0.599 30.444 29.762 0.138 0.000 1.461 175 H HN 0.961 nan 8.280 nan 0.000 0.551 176 T N 1.820 116.480 114.554 0.177 0.000 2.898 176 T HA 0.028 4.412 4.350 0.056 0.000 0.301 176 T C 1.528 176.455 174.700 0.378 0.000 1.049 176 T CA -0.633 61.525 62.100 0.096 0.000 1.095 176 T CB 0.352 69.198 68.868 -0.036 0.000 0.976 176 T HN 0.352 nan 8.240 nan 0.000 0.539 177 F N 0.113 120.104 119.950 0.069 0.000 2.075 177 F HA 0.127 4.687 4.527 0.054 0.000 0.297 177 F C 1.925 177.585 175.800 -0.232 0.000 1.113 177 F CA 0.573 58.465 58.000 -0.180 0.000 1.218 177 F CB -1.415 37.310 39.000 -0.457 0.000 0.984 177 F HN 0.526 nan 8.300 nan 0.000 0.472 178 F N -0.973 119.172 119.950 0.326 0.000 2.437 178 F HA 0.369 4.929 4.527 0.055 0.000 0.288 178 F C 2.287 178.194 175.800 0.180 0.000 1.085 178 F CA 0.767 58.916 58.000 0.248 0.000 1.430 178 F CB -0.752 38.388 39.000 0.233 0.000 1.120 178 F HN 0.138 nan 8.300 nan 0.000 0.556 179 G N 0.319 109.333 108.800 0.357 0.000 2.217 179 G HA2 -0.213 3.781 3.960 0.056 0.000 0.246 179 G HA3 -0.213 3.781 3.960 0.056 0.000 0.246 179 G C 0.048 175.071 174.900 0.205 0.000 0.990 179 G CA 0.195 45.448 45.100 0.255 0.000 0.627 179 G HN 0.628 nan 8.290 nan 0.000 0.522 180 V N -2.209 117.834 119.914 0.215 0.000 2.962 180 V HA 0.887 5.040 4.120 0.056 0.000 0.313 180 V C 0.070 176.299 176.094 0.225 0.000 1.099 180 V CA -1.466 60.964 62.300 0.217 0.000 0.971 180 V CB 1.820 33.650 31.823 0.011 0.000 1.028 180 V HN 0.234 nan 8.190 nan 0.000 0.430 181 E N 1.985 122.327 120.200 0.237 0.000 2.418 181 E HA 0.334 4.718 4.350 0.056 0.000 0.261 181 E C 0.675 177.332 176.600 0.096 0.000 1.070 181 E CA 0.392 56.879 56.400 0.145 0.000 0.931 181 E CB 0.294 30.065 29.700 0.118 0.000 0.954 181 E HN 1.069 nan 8.360 nan 0.000 0.439 182 S N 1.169 116.914 115.700 0.075 0.000 2.563 182 S HA 0.026 4.530 4.470 0.056 0.000 0.284 182 S C 0.124 174.741 174.600 0.029 0.000 1.331 182 S CA -0.731 57.499 58.200 0.049 0.000 1.047 182 S CB 0.389 63.612 63.200 0.038 0.000 0.859 182 S HN 0.399 nan 8.310 nan 0.000 0.514 183 T N 2.956 117.523 114.554 0.022 0.000 2.916 183 T HA 0.335 4.719 4.350 0.056 0.000 0.303 183 T C 0.124 174.786 174.700 -0.063 0.000 1.025 183 T CA 0.001 62.107 62.100 0.010 0.000 1.142 183 T CB -0.251 68.648 68.868 0.052 0.000 0.947 183 T HN 0.554 nan 8.240 nan 0.000 0.544 184 I N 3.662 124.198 120.570 -0.057 0.000 2.406 184 I HA 0.527 4.731 4.170 0.056 0.000 0.290 184 I C -0.360 175.681 176.117 -0.126 0.000 0.999 184 I CA -0.746 60.497 61.300 -0.095 0.000 1.124 184 I CB 1.657 39.635 38.000 -0.037 0.000 1.289 184 I HN 0.497 nan 8.210 nan 0.000 0.441 185 I N 6.153 126.592 120.570 -0.219 0.000 2.498 185 I HA 0.384 4.588 4.170 0.056 0.000 0.290 185 I C -0.948 175.075 176.117 -0.157 0.000 1.032 185 I CA -0.546 60.617 61.300 -0.228 0.000 1.073 185 I CB 1.763 39.526 38.000 -0.396 0.000 1.251 185 I HN 0.523 nan 8.210 nan 0.000 0.426 186 N N 6.660 125.297 118.700 -0.105 0.000 2.414 186 N HA 0.201 4.974 4.740 0.056 0.000 0.256 186 N C 0.114 175.582 175.510 -0.069 0.000 1.029 186 N CA -0.296 52.724 53.050 -0.049 0.000 0.948 186 N CB 1.566 40.037 38.487 -0.027 0.000 1.102 186 N HN 0.508 nan 8.380 nan 0.000 0.496 187 V N 1.183 121.084 119.914 -0.021 0.000 3.121 187 V HA 0.202 4.356 4.120 0.056 0.000 0.344 187 V C 1.289 177.382 176.094 -0.001 0.000 1.390 187 V CA 0.386 62.663 62.300 -0.038 0.000 1.177 187 V CB -0.603 31.213 31.823 -0.011 0.000 1.163 187 V HN 0.682 nan 8.190 nan 0.000 0.484 188 T N -0.961 113.597 114.554 0.008 0.000 3.107 188 T HA 0.327 4.710 4.350 0.056 0.000 0.249 188 T C 0.548 175.255 174.700 0.012 0.000 1.096 188 T CA 0.607 62.717 62.100 0.017 0.000 1.012 188 T CB 0.150 69.032 68.868 0.024 0.000 0.977 188 T HN 0.877 nan 8.240 nan 0.000 0.527 189 V N -3.428 116.488 119.914 0.003 0.000 3.074 189 V HA 1.039 5.193 4.120 0.056 0.000 0.314 189 V C -0.501 175.595 176.094 0.003 0.000 1.117 189 V CA -0.748 61.555 62.300 0.005 0.000 1.014 189 V CB 1.197 33.021 31.823 0.002 0.000 1.057 189 V HN 0.491 nan 8.190 nan 0.000 0.438 193 V N 1.110 120.977 119.914 -0.079 0.000 2.656 193 V HA 0.361 4.515 4.120 0.056 0.000 0.307 193 V C -0.072 175.988 176.094 -0.055 0.000 1.051 193 V CA -0.783 61.490 62.300 -0.045 0.000 0.893 193 V CB 1.981 33.793 31.823 -0.018 0.000 0.999 193 V HN 0.618 nan 8.190 nan 0.000 0.426 194 L N 4.970 126.177 121.223 -0.027 0.000 2.325 194 L HA 0.359 4.732 4.340 0.056 0.000 0.284 194 L C 0.654 177.534 176.870 0.016 0.000 1.089 194 L CA 0.657 55.490 54.840 -0.012 0.000 0.836 194 L CB 0.301 42.376 42.059 0.028 0.000 1.184 194 L HN 0.638 nan 8.230 nan 0.000 0.444 195 L N 4.135 125.359 121.223 0.002 0.000 2.307 195 L HA 0.264 4.638 4.340 0.056 0.000 0.211 195 L C 0.859 177.752 176.870 0.039 0.000 1.099 195 L CA 0.184 55.036 54.840 0.020 0.000 0.816 195 L CB -0.110 41.954 42.059 0.009 0.000 0.952 195 L HN 0.638 nan 8.230 nan 0.000 0.455 196 R N 0.721 121.245 120.500 0.039 0.000 2.522 196 R HA 0.288 4.662 4.340 0.056 0.000 0.273 196 R C -2.906 173.438 176.300 0.074 0.000 1.133 196 R CA -1.432 54.699 56.100 0.052 0.000 0.969 196 R CB 2.327 32.651 30.300 0.040 0.000 1.235 196 R HN -0.284 nan 8.270 nan 0.000 0.433 197 P HA 0.318 nan 4.420 nan 0.000 0.274 197 P C -0.673 176.686 177.300 0.100 0.000 1.231 197 P CA 0.033 63.242 63.100 0.183 0.000 0.790 197 P CB 1.879 33.793 31.700 0.356 0.000 0.951 198 G N 1.212 110.068 108.800 0.094 0.000 2.753 198 G HA2 0.404 4.398 3.960 0.056 0.000 0.303 198 G HA3 0.404 4.398 3.960 0.056 0.000 0.303 198 G C -2.496 172.400 174.900 -0.007 0.000 1.242 198 G CA -0.790 44.333 45.100 0.039 0.000 0.810 198 G HN 0.066 nan 8.290 nan 0.000 0.515 199 P HA 0.016 nan 4.420 nan 0.000 0.218 199 P C 0.408 177.603 177.300 -0.174 0.000 1.149 199 P CA 0.551 63.463 63.100 -0.314 0.000 0.817 199 P CB 0.128 31.283 31.700 -0.908 0.000 0.785 200 F N 1.865 121.721 119.950 -0.157 0.000 2.439 200 F HA 0.118 4.679 4.527 0.057 0.000 0.356 200 F C 1.058 176.831 175.800 -0.045 0.000 1.161 200 F CA -0.640 57.316 58.000 -0.074 0.000 1.151 200 F CB -0.251 38.720 39.000 -0.048 0.000 1.222 200 F HN -0.170 nan 8.300 nan 0.000 0.558 201 T N 2.669 117.128 114.554 -0.158 0.000 2.906 201 T HA -0.025 4.359 4.350 0.056 0.000 0.320 201 T C 1.261 175.941 174.700 -0.033 0.000 1.088 201 T CA -0.547 61.503 62.100 -0.084 0.000 1.120 201 T CB 0.894 69.688 68.868 -0.124 0.000 1.000 201 T HN 0.630 nan 8.240 nan 0.000 0.550 202 I N 0.939 121.473 120.570 -0.060 0.000 2.493 202 I HA 0.020 4.224 4.170 0.056 0.000 0.254 202 I C 2.132 178.210 176.117 -0.065 0.000 1.160 202 I CA 1.266 62.521 61.300 -0.074 0.000 1.445 202 I CB -0.735 37.112 38.000 -0.256 0.000 1.086 202 I HN 0.813 nan 8.210 nan 0.000 0.433 203 E N 0.423 120.567 120.200 -0.094 0.000 2.058 203 E HA -0.287 4.097 4.350 0.056 0.000 0.194 203 E C 2.147 178.713 176.600 -0.057 0.000 0.997 203 E CA 1.781 58.135 56.400 -0.077 0.000 0.801 203 E CB -0.274 29.377 29.700 -0.081 0.000 0.746 203 E HN 0.645 nan 8.360 nan 0.000 0.450 204 E N 0.165 120.304 120.200 -0.101 0.000 2.107 204 E HA -0.124 4.260 4.350 0.056 0.000 0.191 204 E C 1.988 178.646 176.600 0.096 0.000 0.982 204 E CA 0.464 56.802 56.400 -0.105 0.000 0.809 204 E CB -0.017 29.431 29.700 -0.420 0.000 0.756 204 E HN 0.200 nan 8.360 nan 0.000 0.459 205 L N 0.762 122.110 121.223 0.208 0.000 2.017 205 L HA -0.195 4.179 4.340 0.056 0.000 0.208 205 L C 2.508 179.518 176.870 0.234 0.000 1.073 205 L CA 1.404 56.454 54.840 0.350 0.000 0.745 205 L CB -0.248 41.991 42.059 0.301 0.000 0.894 205 L HN 0.104 nan 8.230 nan 0.000 0.432 206 K N -0.381 120.091 120.400 0.120 0.000 2.281 206 K HA -0.160 4.193 4.320 0.056 0.000 0.203 206 K C 1.936 178.569 176.600 0.055 0.000 1.046 206 K CA 0.825 57.161 56.287 0.082 0.000 0.938 206 K CB 0.059 32.574 32.500 0.024 0.000 0.737 206 K HN 0.202 nan 8.250 nan 0.000 0.458 207 K N 0.508 120.930 120.400 0.037 0.000 2.228 207 K HA -0.003 4.351 4.320 0.056 0.000 0.202 207 K C 1.938 178.515 176.600 -0.039 0.000 1.051 207 K CA 0.816 57.103 56.287 0.000 0.000 0.960 207 K CB 0.136 32.633 32.500 -0.006 0.000 0.743 207 K HN 0.205 nan 8.250 nan 0.000 0.458 208 L N -1.244 119.946 121.223 -0.055 0.000 2.316 208 L HA 0.146 4.519 4.340 0.056 0.000 0.207 208 L C 0.222 176.769 176.870 -0.539 0.000 1.070 208 L CA 0.346 55.010 54.840 -0.293 0.000 0.820 208 L CB 0.189 42.062 42.059 -0.309 0.000 0.992 208 L HN -0.091 nan 8.230 nan 0.000 0.466 209 F N -0.155 119.823 119.950 0.048 0.000 2.531 209 F HA 0.364 4.924 4.527 0.054 0.000 0.333 209 F C 1.361 177.174 175.800 0.022 0.000 1.292 209 F CA -0.760 57.261 58.000 0.035 0.000 1.184 209 F CB 0.441 39.464 39.000 0.039 0.000 1.426 209 F HN -0.173 nan 8.300 nan 0.000 0.559 210 G N 0.650 109.518 108.800 0.115 0.000 2.485 210 G HA2 -0.264 3.730 3.960 0.056 0.000 0.221 210 G HA3 -0.264 3.730 3.960 0.056 0.000 0.221 210 G C 1.448 176.396 174.900 0.080 0.000 1.115 210 G CA 1.116 46.262 45.100 0.075 0.000 0.751 210 G HN 0.502 nan 8.290 nan 0.000 0.567 211 E N 0.271 120.534 120.200 0.105 0.000 2.463 211 E HA 0.109 4.493 4.350 0.056 0.000 0.193 211 E C 0.926 177.569 176.600 0.072 0.000 1.041 211 E CA -0.809 55.637 56.400 0.077 0.000 0.879 211 E CB -0.544 29.200 29.700 0.073 0.000 0.997 211 E HN 0.429 nan 8.360 nan 0.000 0.478 212 I N 1.886 122.513 120.570 0.096 0.000 2.752 212 I HA -0.082 4.122 4.170 0.056 0.000 0.289 212 I C -0.443 175.690 176.117 0.025 0.000 1.197 212 I CA -0.040 61.291 61.300 0.053 0.000 1.432 212 I CB 0.672 38.713 38.000 0.068 0.000 1.359 212 I HN -0.191 nan 8.210 nan 0.000 0.571 213 V N 8.980 128.900 119.914 0.010 0.000 2.432 213 V HA 0.312 4.465 4.120 0.056 0.000 0.275 213 V C 0.566 176.669 176.094 0.015 0.000 1.043 213 V CA -0.205 62.103 62.300 0.013 0.000 0.925 213 V CB 1.091 32.921 31.823 0.012 0.000 0.985 213 V HN 0.536 nan 8.190 nan 0.000 0.466 235 K N 2.110 122.522 120.400 0.020 0.000 2.326 235 K HA 0.320 4.674 4.320 0.056 0.000 0.275 235 K C -0.165 176.379 176.600 -0.093 0.000 1.018 235 K CA -0.118 56.115 56.287 -0.091 0.000 0.962 235 K CB 0.330 32.678 32.500 -0.254 0.000 0.953 235 K HN 0.628 nan 8.250 nan 0.000 0.475 236 H N 3.920 122.872 119.070 -0.197 0.000 2.517 236 H HA 0.171 4.761 4.556 0.056 0.000 0.317 236 H C -1.429 173.755 175.328 -0.240 0.000 1.080 236 H CA -0.375 55.603 56.048 -0.117 0.000 1.301 236 H CB 0.359 30.084 29.762 -0.062 0.000 1.425 236 H HN 0.555 nan 8.280 nan 0.000 0.471 237 Y N 2.371 122.444 120.300 -0.379 0.000 2.342 237 Y HA 0.405 4.988 4.550 0.056 0.000 0.334 237 Y C 0.770 176.484 175.900 -0.310 0.000 1.067 237 Y CA -0.374 57.586 58.100 -0.234 0.000 1.128 237 Y CB 1.369 39.700 38.460 -0.213 0.000 1.200 237 Y HN 0.744 nan 8.280 nan 0.000 0.464 238 A N 5.785 128.642 122.820 0.062 0.000 2.448 238 A HA 0.302 4.655 4.320 0.056 0.000 0.239 238 A C -2.239 175.256 177.584 -0.148 0.000 1.080 238 A CA -1.130 50.941 52.037 0.056 0.000 0.779 238 A CB -0.489 18.571 19.000 0.099 0.000 1.026 238 A HN 0.511 nan 8.150 nan 0.000 0.499 239 P HA 0.138 nan 4.420 nan 0.000 0.274 239 P C -0.231 177.117 177.300 0.079 0.000 1.246 239 P CA -0.301 62.787 63.100 -0.019 0.000 0.795 239 P CB 0.649 32.327 31.700 -0.037 0.000 1.006 240 N N -1.365 117.405 118.700 0.116 0.000 2.376 240 N HA -0.015 4.759 4.740 0.056 0.000 0.177 240 N C 0.227 175.784 175.510 0.077 0.000 1.024 240 N CA 0.539 53.668 53.050 0.131 0.000 0.893 240 N CB -0.188 38.317 38.487 0.030 0.000 0.980 240 N HN 0.409 nan 8.380 nan 0.000 0.439 241 T N 1.354 115.930 114.554 0.036 0.000 2.919 241 T HA 0.020 4.404 4.350 0.056 0.000 0.302 241 T C 0.398 175.090 174.700 -0.012 0.000 1.031 241 T CA -0.284 61.822 62.100 0.011 0.000 1.127 241 T CB 1.038 69.911 68.868 0.009 0.000 0.952 241 T HN 0.144 nan 8.240 nan 0.000 0.540 242 R N 1.788 122.273 120.500 -0.024 0.000 2.583 242 R HA 0.181 4.555 4.340 0.056 0.000 0.274 242 R C -0.881 175.368 176.300 -0.085 0.000 0.998 242 R CA -0.155 55.913 56.100 -0.052 0.000 1.081 242 R CB -0.007 30.252 30.300 -0.068 0.000 0.940 242 R HN 0.396 nan 8.270 nan 0.000 0.413 243 L N 5.976 127.127 121.223 -0.121 0.000 2.439 243 L HA 0.403 4.777 4.340 0.056 0.000 0.270 243 L C -1.577 175.189 176.870 -0.173 0.000 0.972 243 L CA -0.388 54.367 54.840 -0.142 0.000 0.836 243 L CB 1.785 43.724 42.059 -0.199 0.000 1.255 243 L HN 0.557 nan 8.230 nan 0.000 0.404 244 L N 5.165 126.304 121.223 -0.139 0.000 2.309 244 L HA 0.530 4.904 4.340 0.056 0.000 0.282 244 L C -0.872 175.934 176.870 -0.108 0.000 1.036 244 L CA -0.858 53.883 54.840 -0.165 0.000 0.806 244 L CB 1.805 43.791 42.059 -0.121 0.000 1.220 244 L HN 0.521 nan 8.230 nan 0.000 0.429 245 L N 4.298 125.440 121.223 -0.135 0.000 2.294 245 L HA 0.394 4.768 4.340 0.056 0.000 0.283 245 L C -0.501 176.350 176.870 -0.031 0.000 1.015 245 L CA -0.210 54.588 54.840 -0.070 0.000 0.831 245 L CB 1.517 43.509 42.059 -0.110 0.000 1.217 245 L HN 0.262 nan 8.230 nan 0.000 0.420 246 V N 5.928 125.868 119.914 0.044 0.000 2.322 246 V HA 0.206 4.359 4.120 0.056 0.000 0.258 246 V C 1.125 177.234 176.094 0.025 0.000 1.074 246 V CA -0.170 62.180 62.300 0.083 0.000 0.909 246 V CB 0.354 32.339 31.823 0.269 0.000 1.090 246 V HN 0.826 nan 8.190 nan 0.000 0.486 247 E N 2.500 122.701 120.200 0.001 0.000 2.274 247 E HA -0.080 4.304 4.350 0.056 0.000 0.194 247 E C 0.919 177.506 176.600 -0.020 0.000 0.996 247 E CA 0.319 56.706 56.400 -0.021 0.000 0.840 247 E CB 0.175 29.870 29.700 -0.008 0.000 0.772 247 E HN 0.630 nan 8.360 nan 0.000 0.491 248 N N 1.110 119.816 118.700 0.009 0.000 2.500 248 N HA 0.050 4.824 4.740 0.056 0.000 0.236 248 N C 0.276 175.803 175.510 0.029 0.000 1.022 248 N CA -0.009 53.049 53.050 0.013 0.000 0.935 248 N CB 0.387 38.889 38.487 0.025 0.000 1.147 248 N HN -0.034 nan 8.380 nan 0.000 0.512 249 R N 2.439 122.931 120.500 -0.014 0.000 2.241 249 R HA -0.077 4.296 4.340 0.056 0.000 0.224 249 R C 0.392 176.731 176.300 0.064 0.000 1.101 249 R CA 1.062 57.156 56.100 -0.010 0.000 0.995 249 R CB -0.031 30.213 30.300 -0.093 0.000 0.870 249 R HN 0.582 nan 8.270 nan 0.000 0.463 250 N N 0.792 119.520 118.700 0.047 0.000 2.512 250 N HA -0.053 4.721 4.740 0.056 0.000 0.183 250 N C 1.462 177.015 175.510 0.071 0.000 1.073 250 N CA 0.747 53.828 53.050 0.051 0.000 0.911 250 N CB 0.167 38.670 38.487 0.028 0.000 0.964 250 N HN 0.404 nan 8.380 nan 0.000 0.447 251 I N -4.407 116.218 120.570 0.092 0.000 4.147 251 I HA 0.314 4.518 4.170 0.056 0.000 0.329 251 I C 0.869 177.051 176.117 0.108 0.000 1.424 251 I CA -0.410 60.936 61.300 0.076 0.000 1.127 251 I CB -0.027 37.996 38.000 0.038 0.000 1.128 251 I HN -0.190 nan 8.210 nan 0.000 0.417 252 F N 2.784 122.750 119.950 0.026 0.000 2.102 252 F HA -0.143 4.418 4.527 0.057 0.000 0.298 252 F C 2.439 178.308 175.800 0.115 0.000 1.105 252 F CA 2.182 60.204 58.000 0.035 0.000 1.239 252 F CB -0.028 38.992 39.000 0.033 0.000 0.991 252 F HN 0.042 nan 8.300 nan 0.000 0.474 253 K N -0.020 120.535 120.400 0.257 0.000 2.063 253 K HA -0.205 4.149 4.320 0.056 0.000 0.208 253 K C 1.683 178.330 176.600 0.078 0.000 1.048 253 K CA 2.009 58.463 56.287 0.277 0.000 0.928 253 K CB -0.291 32.332 32.500 0.205 0.000 0.713 253 K HN 0.222 nan 8.250 nan 0.000 0.442 254 D N 0.055 120.471 120.400 0.028 0.000 2.183 254 D HA -0.098 4.575 4.640 0.056 0.000 0.203 254 D C 1.901 178.168 176.300 -0.055 0.000 0.969 254 D CA 0.711 54.708 54.000 -0.005 0.000 0.842 254 D CB 0.052 40.853 40.800 0.002 0.000 0.957 254 D HN 0.045 nan 8.370 nan 0.000 0.484 255 V N 0.650 120.494 119.914 -0.117 0.000 2.358 255 V HA -0.174 3.980 4.120 0.056 0.000 0.246 255 V C 2.618 178.590 176.094 -0.203 0.000 1.047 255 V CA 0.889 63.097 62.300 -0.154 0.000 1.035 255 V CB -0.269 31.442 31.823 -0.188 0.000 0.658 255 V HN 0.049 nan 8.190 nan 0.000 0.452 256 V N -0.179 119.533 119.914 -0.337 0.000 2.295 256 V HA -0.236 3.918 4.120 0.056 0.000 0.246 256 V C 2.563 178.595 176.094 -0.102 0.000 1.049 256 V CA 2.333 64.441 62.300 -0.320 0.000 1.024 256 V CB -0.721 30.796 31.823 -0.511 0.000 0.648 256 V HN 0.552 nan 8.190 nan 0.000 0.447 257 S N 0.076 115.758 115.700 -0.030 0.000 2.370 257 S HA -0.194 4.309 4.470 0.056 0.000 0.226 257 S C 1.886 176.490 174.600 0.007 0.000 1.033 257 S CA 1.758 59.967 58.200 0.014 0.000 1.011 257 S CB -0.439 62.777 63.200 0.027 0.000 0.852 257 S HN 0.433 nan 8.310 nan 0.000 0.457 258 L N 1.280 122.501 121.223 -0.004 0.000 2.083 258 L HA 0.045 4.419 4.340 0.056 0.000 0.209 258 L C 1.841 178.741 176.870 0.050 0.000 1.083 258 L CA 1.597 56.448 54.840 0.018 0.000 0.752 258 L CB -0.367 41.697 42.059 0.008 0.000 0.899 258 L HN 0.285 nan 8.230 nan 0.000 0.433 259 L N -1.527 119.722 121.223 0.044 0.000 2.168 259 L HA -0.006 4.367 4.340 0.056 0.000 0.203 259 L C 2.448 179.401 176.870 0.138 0.000 1.078 259 L CA 0.920 55.838 54.840 0.131 0.000 0.780 259 L CB -0.682 41.420 42.059 0.071 0.000 0.939 259 L HN 0.357 nan 8.230 nan 0.000 0.451 260 S N -0.404 115.327 115.700 0.053 0.000 2.537 260 S HA -0.176 4.328 4.470 0.056 0.000 0.240 260 S C 1.813 176.434 174.600 0.035 0.000 0.981 260 S CA 0.962 59.191 58.200 0.048 0.000 0.948 260 S CB -0.172 63.040 63.200 0.021 0.000 0.759 260 S HN 0.190 nan 8.310 nan 0.000 0.531 261 K N 1.286 121.700 120.400 0.023 0.000 2.186 261 K HA 0.207 4.561 4.320 0.056 0.000 0.202 261 K C 1.591 178.154 176.600 -0.060 0.000 1.052 261 K CA 0.817 57.100 56.287 -0.008 0.000 0.965 261 K CB 0.136 32.634 32.500 -0.002 0.000 0.746 261 K HN 0.139 nan 8.250 nan 0.000 0.457 262 K N -0.861 119.473 120.400 -0.109 0.000 2.373 262 K HA 0.175 4.529 4.320 0.056 0.000 0.200 262 K C -0.564 175.655 176.600 -0.636 0.000 1.054 262 K CA 0.136 56.205 56.287 -0.364 0.000 1.065 262 K CB 0.835 33.052 32.500 -0.471 0.000 0.886 262 K HN 0.006 nan 8.250 nan 0.000 0.546 263 Y N 0.215 120.517 120.300 0.004 0.000 2.615 263 Y HA 0.329 4.913 4.550 0.057 0.000 0.341 263 Y C -0.156 175.744 175.900 0.000 0.000 1.089 263 Y CA -1.297 56.805 58.100 0.003 0.000 1.049 263 Y CB 1.487 39.949 38.460 0.003 0.000 1.296 263 Y HN -0.336 nan 8.280 nan 0.000 0.470 264 K N 2.679 123.188 120.400 0.183 0.000 2.267 264 K HA 0.576 4.930 4.320 0.056 0.000 0.282 264 K C -0.951 175.703 176.600 0.090 0.000 1.078 264 K CA -0.382 55.965 56.287 0.100 0.000 0.903 264 K CB 0.304 32.849 32.500 0.076 0.000 1.111 264 K HN 0.585 nan 8.250 nan 0.000 0.475 265 V N 0.497 120.447 119.914 0.060 0.000 3.096 265 V HA 0.929 5.083 4.120 0.056 0.000 0.319 265 V C -0.740 175.363 176.094 0.015 0.000 1.103 265 V CA -0.963 61.352 62.300 0.026 0.000 1.016 265 V CB 1.572 33.393 31.823 -0.004 0.000 1.090 265 V HN 0.772 nan 8.190 nan 0.000 0.449 266 A N 2.882 125.705 122.820 0.006 0.000 2.359 266 A HA 0.834 5.188 4.320 0.056 0.000 0.303 266 A C -0.906 176.685 177.584 0.010 0.000 1.066 266 A CA -0.703 51.345 52.037 0.018 0.000 0.730 266 A CB 1.166 20.186 19.000 0.034 0.000 1.211 266 A HN 0.979 nan 8.150 nan 0.000 0.439 267 L N 2.651 123.881 121.223 0.012 0.000 2.282 267 L HA 0.439 4.813 4.340 0.056 0.000 0.288 267 L C -1.112 175.800 176.870 0.070 0.000 1.033 267 L CA -0.758 54.099 54.840 0.028 0.000 0.807 267 L CB 1.291 43.325 42.059 -0.043 0.000 1.209 267 L HN 0.534 nan 8.230 nan 0.000 0.423 268 L N 6.084 127.365 121.223 0.097 0.000 2.270 268 L HA 0.512 4.886 4.340 0.056 0.000 0.286 268 L C 0.042 176.960 176.870 0.081 0.000 1.059 268 L CA 0.257 55.156 54.840 0.099 0.000 0.839 268 L CB 0.392 42.532 42.059 0.135 0.000 1.221 268 L HN 0.470 nan 8.230 nan 0.000 0.431 269 I N 0.478 121.092 120.570 0.073 0.000 3.174 269 I HA 0.776 4.980 4.170 0.056 0.000 0.313 269 I C -2.744 173.438 176.117 0.109 0.000 1.155 269 I CA -2.396 58.923 61.300 0.032 0.000 0.977 269 I CB 2.695 40.701 38.000 0.009 0.000 1.248 269 I HN 0.165 nan 8.210 nan 0.000 0.453 270 P HA 0.173 nan 4.420 nan 0.000 0.276 270 P C -0.146 177.204 177.300 0.083 0.000 1.244 270 P CA -0.450 62.735 63.100 0.142 0.000 0.801 270 P CB 1.300 33.097 31.700 0.161 0.000 1.006 271 K N 1.213 121.655 120.400 0.069 0.000 2.211 271 K HA -0.191 4.162 4.320 0.056 0.000 0.204 271 K C 1.043 177.674 176.600 0.052 0.000 1.047 271 K CA 1.654 57.974 56.287 0.056 0.000 0.935 271 K CB -0.480 32.044 32.500 0.039 0.000 0.728 271 K HN 0.175 nan 8.250 nan 0.000 0.452 272 E N 1.075 121.301 120.200 0.044 0.000 2.265 272 E HA -0.053 4.331 4.350 0.056 0.000 0.196 272 E C 1.405 178.026 176.600 0.035 0.000 0.996 272 E CA 0.909 57.327 56.400 0.030 0.000 0.832 272 E CB -0.040 29.671 29.700 0.018 0.000 0.756 272 E HN 0.387 nan 8.360 nan 0.000 0.491 273 L N -0.342 120.921 121.223 0.066 0.000 2.667 273 L HA 0.218 4.592 4.340 0.056 0.000 0.232 273 L C 1.902 178.887 176.870 0.192 0.000 1.138 273 L CA -0.084 54.828 54.840 0.121 0.000 0.921 273 L CB 0.134 42.306 42.059 0.188 0.000 1.180 273 L HN 0.058 nan 8.230 nan 0.000 0.487 274 S N 0.963 116.745 115.700 0.136 0.000 2.356 274 S HA -0.185 4.319 4.470 0.056 0.000 0.223 274 S C 1.957 176.622 174.600 0.108 0.000 1.032 274 S CA 1.522 59.809 58.200 0.146 0.000 1.005 274 S CB 0.100 63.356 63.200 0.094 0.000 0.867 274 S HN 0.386 nan 8.310 nan 0.000 0.449 275 K N 0.334 120.761 120.400 0.044 0.000 2.211 275 K HA -0.106 4.248 4.320 0.056 0.000 0.204 275 K C 2.071 178.638 176.600 -0.056 0.000 1.047 275 K CA 1.421 57.710 56.287 0.003 0.000 0.935 275 K CB -0.144 32.350 32.500 -0.011 0.000 0.728 275 K HN 0.318 nan 8.250 nan 0.000 0.452 276 E N -0.105 120.013 120.200 -0.138 0.000 2.347 276 E HA -0.086 4.297 4.350 0.056 0.000 0.196 276 E C 0.148 176.377 176.600 -0.619 0.000 1.008 276 E CA 0.914 57.069 56.400 -0.407 0.000 0.852 276 E CB 0.198 29.550 29.700 -0.579 0.000 0.783 276 E HN 0.205 nan 8.360 nan 0.000 0.505 277 F N 0.777 120.760 119.950 0.054 0.000 2.791 277 F HA 0.204 4.765 4.527 0.056 0.000 0.316 277 F C -0.347 175.478 175.800 0.041 0.000 1.134 277 F CA -0.655 57.376 58.000 0.052 0.000 1.222 277 F CB -0.039 39.010 39.000 0.081 0.000 1.034 277 F HN -0.112 nan 8.300 nan 0.000 0.516 278 E N -0.094 120.186 120.200 0.134 0.000 2.465 278 E HA 0.385 4.769 4.350 0.056 0.000 0.260 278 E C 1.199 177.853 176.600 0.089 0.000 0.980 278 E CA 0.764 57.223 56.400 0.098 0.000 0.927 278 E CB 0.582 30.314 29.700 0.053 0.000 0.934 278 E HN 0.411 nan 8.360 nan 0.000 0.459 279 G N 2.990 111.840 108.800 0.083 0.000 2.352 279 G HA2 -0.207 3.787 3.960 0.056 0.000 0.204 279 G HA3 -0.207 3.787 3.960 0.056 0.000 0.204 279 G C 0.052 174.995 174.900 0.073 0.000 1.004 279 G CA -0.218 44.923 45.100 0.068 0.000 0.648 279 G HN 0.433 nan 8.290 nan 0.000 0.491 280 L N 0.983 122.264 121.223 0.097 0.000 2.352 280 L HA 0.667 5.041 4.340 0.056 0.000 0.269 280 L C 0.718 177.630 176.870 0.070 0.000 1.034 280 L CA -1.131 53.756 54.840 0.079 0.000 0.806 280 L CB 1.524 43.633 42.059 0.084 0.000 1.244 280 L HN 0.207 nan 8.230 nan 0.000 0.447 281 Q N 2.122 121.952 119.800 0.050 0.000 2.289 281 Q HA 0.123 4.497 4.340 0.056 0.000 0.273 281 Q C -1.239 174.791 176.000 0.049 0.000 1.029 281 Q CA 0.766 56.597 55.803 0.047 0.000 0.896 281 Q CB 0.668 29.430 28.738 0.040 0.000 1.182 281 Q HN 0.437 nan 8.270 nan 0.000 0.385 282 Q N 3.415 123.250 119.800 0.058 0.000 2.413 282 Q HA 0.629 5.003 4.340 0.056 0.000 0.276 282 Q C -0.903 175.132 176.000 0.058 0.000 1.099 282 Q CA -0.762 55.080 55.803 0.064 0.000 0.814 282 Q CB 2.084 30.874 28.738 0.086 0.000 1.379 282 Q HN 0.663 nan 8.270 nan 0.000 0.436 283 I N 2.661 123.267 120.570 0.060 0.000 2.493 283 I HA 0.267 4.471 4.170 0.056 0.000 0.279 283 I C -0.794 175.353 176.117 0.050 0.000 1.045 283 I CA -0.764 60.567 61.300 0.052 0.000 1.106 283 I CB 1.199 39.234 38.000 0.058 0.000 1.216 283 I HN 0.428 nan 8.210 nan 0.000 0.459 284 I N 6.744 127.339 120.570 0.042 0.000 2.421 284 I HA 0.079 4.283 4.170 0.056 0.000 0.291 284 I C 1.194 177.320 176.117 0.015 0.000 1.089 284 I CA 0.220 61.544 61.300 0.040 0.000 1.354 284 I CB 0.805 38.827 38.000 0.037 0.000 1.413 284 I HN 0.667 nan 8.210 nan 0.000 0.513 285 L N 5.757 126.992 121.223 0.020 0.000 2.240 285 L HA 0.161 4.535 4.340 0.056 0.000 0.211 285 L C 1.255 178.084 176.870 -0.068 0.000 1.106 285 L CA 0.690 55.502 54.840 -0.046 0.000 0.793 285 L CB -0.258 41.766 42.059 -0.057 0.000 0.927 285 L HN 0.909 nan 8.230 nan 0.000 0.446 286 G N -1.225 107.566 108.800 -0.014 0.000 2.332 286 G HA2 -0.025 3.969 3.960 0.056 0.000 0.265 286 G HA3 -0.025 3.969 3.960 0.056 0.000 0.265 286 G C -1.396 173.519 174.900 0.025 0.000 1.329 286 G CA -0.151 44.937 45.100 -0.020 0.000 0.949 286 G HN -0.103 nan 8.290 nan 0.000 0.476 287 S N -0.649 115.062 115.700 0.019 0.000 2.541 287 S HA 0.491 4.995 4.470 0.056 0.000 0.283 287 S C 0.701 175.345 174.600 0.074 0.000 1.196 287 S CA 0.057 58.284 58.200 0.045 0.000 1.062 287 S CB 1.362 64.579 63.200 0.027 0.000 1.009 287 S HN 0.436 nan 8.310 nan 0.000 0.502 288 D N 2.828 123.289 120.400 0.102 0.000 2.263 288 D HA -0.065 4.609 4.640 0.056 0.000 0.208 288 D C 1.063 177.409 176.300 0.078 0.000 0.971 288 D CA 1.135 55.212 54.000 0.128 0.000 0.867 288 D CB 0.202 41.047 40.800 0.074 0.000 0.929 288 D HN 0.740 nan 8.370 nan 0.000 0.492 289 E N -0.141 120.089 120.200 0.051 0.000 2.489 289 E HA 0.040 4.424 4.350 0.056 0.000 0.193 289 E C 0.372 176.998 176.600 0.043 0.000 1.057 289 E CA -0.009 56.415 56.400 0.040 0.000 0.866 289 E CB 0.114 29.831 29.700 0.029 0.000 0.916 289 E HN 0.150 nan 8.360 nan 0.000 0.500 290 N N 0.681 119.405 118.700 0.041 0.000 2.732 290 N HA 0.099 4.873 4.740 0.056 0.000 0.247 290 N C 0.367 175.880 175.510 0.005 0.000 1.305 290 N CA -0.083 53.000 53.050 0.055 0.000 0.762 290 N CB 0.606 39.128 38.487 0.058 0.000 1.361 290 N HN -0.042 nan 8.380 nan 0.000 0.545 291 L N 1.769 122.956 121.223 -0.060 0.000 2.265 291 L HA -0.130 4.243 4.340 0.056 0.000 0.215 291 L C 1.245 177.958 176.870 -0.263 0.000 1.117 291 L CA 1.100 55.809 54.840 -0.217 0.000 0.782 291 L CB -0.396 41.498 42.059 -0.275 0.000 0.914 291 L HN 0.618 nan 8.230 nan 0.000 0.441 292 Y N 0.030 120.307 120.300 -0.038 0.000 2.352 292 Y HA -0.223 4.361 4.550 0.057 0.000 0.292 292 Y C 2.644 178.517 175.900 -0.045 0.000 1.136 292 Y CA 1.243 59.347 58.100 0.006 0.000 1.227 292 Y CB -0.179 38.319 38.460 0.063 0.000 0.991 292 Y HN 0.237 nan 8.280 nan 0.000 0.545 293 E N -0.142 120.086 120.200 0.048 0.000 2.072 293 E HA -0.142 4.242 4.350 0.056 0.000 0.190 293 E C 2.131 178.663 176.600 -0.113 0.000 0.982 293 E CA 1.223 57.604 56.400 -0.030 0.000 0.803 293 E CB -0.049 29.633 29.700 -0.030 0.000 0.755 293 E HN 0.218 nan 8.360 nan 0.000 0.453 294 V N 1.185 120.979 119.914 -0.200 0.000 2.343 294 V HA -0.262 3.892 4.120 0.056 0.000 0.247 294 V C 2.402 178.291 176.094 -0.342 0.000 1.051 294 V CA 1.812 63.900 62.300 -0.353 0.000 1.036 294 V CB -0.723 30.694 31.823 -0.677 0.000 0.654 294 V HN 0.417 nan 8.190 nan 0.000 0.451 295 A N -0.102 122.552 122.820 -0.277 0.000 1.933 295 A HA -0.205 4.149 4.320 0.056 0.000 0.218 295 A C 2.371 179.870 177.584 -0.142 0.000 1.175 295 A CA 1.633 53.529 52.037 -0.235 0.000 0.628 295 A CB -0.475 18.446 19.000 -0.131 0.000 0.814 295 A HN 0.506 nan 8.150 nan 0.000 0.444 296 R N -0.502 119.976 120.500 -0.037 0.000 2.115 296 R HA -0.077 4.297 4.340 0.056 0.000 0.230 296 R C 1.174 177.497 176.300 0.039 0.000 1.111 296 R CA 1.606 57.739 56.100 0.055 0.000 0.976 296 R CB -0.316 29.966 30.300 -0.029 0.000 0.870 296 R HN 0.685 nan 8.270 nan 0.000 0.445 297 N N -0.059 118.585 118.700 -0.093 0.000 2.299 297 N HA -0.011 4.763 4.740 0.056 0.000 0.187 297 N C 1.227 176.603 175.510 -0.223 0.000 1.099 297 N CA -0.306 52.686 53.050 -0.096 0.000 0.867 297 N CB 0.293 38.716 38.487 -0.107 0.000 0.974 297 N HN -0.011 nan 8.380 nan 0.000 0.477 298 L N 0.507 121.496 121.223 -0.391 0.000 1.956 298 L HA -0.142 4.232 4.340 0.056 0.000 0.216 298 L C 1.381 177.694 176.870 -0.928 0.000 1.073 298 L CA 1.921 56.336 54.840 -0.709 0.000 0.762 298 L CB -0.578 40.966 42.059 -0.859 0.000 0.889 298 L HN 0.042 nan 8.230 nan 0.000 0.433 299 F N 0.021 119.671 119.950 -0.500 0.000 2.171 299 F HA -0.177 4.383 4.527 0.056 0.000 0.300 299 F C 2.384 178.055 175.800 -0.214 0.000 1.090 299 F CA 1.303 59.077 58.000 -0.376 0.000 1.293 299 F CB -1.121 37.814 39.000 -0.109 0.000 1.013 299 F HN 0.210 nan 8.300 nan 0.000 0.486 300 D N -0.576 119.837 120.400 0.022 0.000 2.219 300 D HA -0.099 4.575 4.640 0.056 0.000 0.205 300 D C 2.333 178.638 176.300 0.008 0.000 0.970 300 D CA 1.053 55.075 54.000 0.037 0.000 0.851 300 D CB -0.303 40.530 40.800 0.055 0.000 0.943 300 D HN 0.111 nan 8.370 nan 0.000 0.488 301 S N 0.140 115.781 115.700 -0.097 0.000 2.402 301 S HA -0.094 4.410 4.470 0.056 0.000 0.229 301 S C 1.574 176.247 174.600 0.121 0.000 1.021 301 S CA 0.462 58.636 58.200 -0.043 0.000 0.974 301 S CB -0.161 62.961 63.200 -0.130 0.000 0.800 301 S HN 0.189 nan 8.310 nan 0.000 0.484 302 F N 1.875 121.866 119.950 0.069 0.000 2.186 302 F HA 0.102 4.663 4.527 0.056 0.000 0.299 302 F C 2.343 178.179 175.800 0.060 0.000 1.090 302 F CA 0.370 58.412 58.000 0.071 0.000 1.307 302 F CB -0.877 38.192 39.000 0.116 0.000 1.019 302 F HN 0.097 nan 8.300 nan 0.000 0.489 303 R N 0.167 120.811 120.500 0.240 0.000 2.081 303 R HA -0.176 4.198 4.340 0.056 0.000 0.235 303 R C 2.153 178.514 176.300 0.102 0.000 1.131 303 R CA 1.472 57.654 56.100 0.138 0.000 0.960 303 R CB -0.500 29.853 30.300 0.088 0.000 0.856 303 R HN 0.355 nan 8.270 nan 0.000 0.436 304 E N 0.811 121.069 120.200 0.096 0.000 2.077 304 E HA -0.201 4.183 4.350 0.056 0.000 0.193 304 E C 1.946 178.593 176.600 0.078 0.000 0.989 304 E CA 0.758 57.201 56.400 0.072 0.000 0.800 304 E CB 0.030 29.767 29.700 0.061 0.000 0.746 304 E HN 0.092 nan 8.360 nan 0.000 0.452 305 L N 1.646 122.933 121.223 0.108 0.000 2.043 305 L HA -0.203 4.171 4.340 0.056 0.000 0.212 305 L C 1.490 178.401 176.870 0.068 0.000 1.075 305 L CA 2.005 56.901 54.840 0.093 0.000 0.752 305 L CB -0.335 41.796 42.059 0.120 0.000 0.891 305 L HN 0.064 nan 8.230 nan 0.000 0.432 306 D N -0.847 119.597 120.400 0.073 0.000 2.317 306 D HA -0.090 4.584 4.640 0.056 0.000 0.211 306 D C 2.043 178.368 176.300 0.040 0.000 0.966 306 D CA 0.682 54.714 54.000 0.052 0.000 0.876 306 D CB 0.126 40.959 40.800 0.054 0.000 0.927 306 D HN 0.440 nan 8.370 nan 0.000 0.519 307 K N -0.255 120.171 120.400 0.043 0.000 2.243 307 K HA 0.096 4.450 4.320 0.056 0.000 0.201 307 K C 0.947 177.565 176.600 0.031 0.000 1.051 307 K CA 0.133 56.439 56.287 0.033 0.000 0.970 307 K CB 0.461 32.980 32.500 0.032 0.000 0.755 307 K HN 0.087 nan 8.250 nan 0.000 0.465 308 L N 1.121 122.365 121.223 0.036 0.000 2.476 308 L HA 0.043 4.417 4.340 0.056 0.000 0.255 308 L C 0.382 177.270 176.870 0.031 0.000 1.218 308 L CA -0.404 54.456 54.840 0.034 0.000 0.819 308 L CB 0.171 42.253 42.059 0.038 0.000 1.119 308 L HN 0.006 nan 8.230 nan 0.000 0.485 309 N N 1.080 119.798 118.700 0.030 0.000 3.044 309 N HA 0.374 5.148 4.740 0.056 0.000 0.254 309 N C -1.154 174.376 175.510 0.034 0.000 1.253 309 N CA -0.433 52.635 53.050 0.029 0.000 0.944 309 N CB 0.444 38.947 38.487 0.026 0.000 1.217 309 N HN 0.371 nan 8.380 nan 0.000 0.498 310 V N -1.016 118.919 119.914 0.034 0.000 3.074 310 V HA 0.593 4.746 4.120 0.056 0.000 0.314 310 V C 0.504 176.621 176.094 0.038 0.000 1.117 310 V CA -0.698 61.625 62.300 0.040 0.000 1.014 310 V CB 2.074 33.918 31.823 0.034 0.000 1.057 310 V HN 0.128 nan 8.190 nan 0.000 0.438 311 D N 1.102 121.534 120.400 0.053 0.000 2.194 311 D HA 0.179 4.853 4.640 0.056 0.000 0.204 311 D C 0.316 176.592 176.300 -0.039 0.000 0.964 311 D CA 1.880 55.904 54.000 0.040 0.000 0.846 311 D CB 0.415 41.300 40.800 0.142 0.000 0.962 311 D HN 0.672 nan 8.370 nan 0.000 0.490 312 L N -3.956 117.242 121.223 -0.041 0.000 2.794 312 L HA 0.656 5.030 4.340 0.056 0.000 0.261 312 L C -0.580 176.263 176.870 -0.044 0.000 0.989 312 L CA -1.173 53.623 54.840 -0.073 0.000 0.900 312 L CB 1.762 43.724 42.059 -0.160 0.000 1.473 312 L HN -0.190 nan 8.230 nan 0.000 0.414 313 G N 1.147 109.922 108.800 -0.042 0.000 2.389 313 G HA2 0.809 4.803 3.960 0.056 0.000 0.328 313 G HA3 0.809 4.803 3.960 0.056 0.000 0.328 313 G C -0.752 174.132 174.900 -0.027 0.000 1.133 313 G CA -0.712 44.379 45.100 -0.015 0.000 0.891 313 G HN 0.722 nan 8.290 nan 0.000 0.485 317 G N 3.490 112.074 108.800 -0.360 0.000 2.599 317 G HA2 0.566 4.560 3.960 0.056 0.000 0.264 317 G HA3 0.566 4.560 3.960 0.056 0.000 0.264 317 G C -1.373 173.206 174.900 -0.536 0.000 1.200 317 G CA -0.087 44.863 45.100 -0.250 0.000 0.896 317 G HN 0.378 nan 8.290 nan 0.000 0.536 318 F N -0.971 118.921 119.950 -0.096 0.000 2.603 318 F HA 0.452 5.013 4.527 0.057 0.000 0.317 318 F C -1.983 173.781 175.800 -0.060 0.000 1.066 318 F CA -1.663 56.285 58.000 -0.087 0.000 0.941 318 F CB 1.918 40.857 39.000 -0.101 0.000 1.291 318 F HN 0.218 nan 8.300 nan 0.000 0.472 319 P HA 0.053 nan 4.420 nan 0.000 0.266 319 P C -0.816 176.536 177.300 0.087 0.000 1.195 319 P CA 0.067 63.211 63.100 0.075 0.000 0.768 319 P CB 0.432 32.166 31.700 0.056 0.000 0.838 320 E N 2.875 123.129 120.200 0.091 0.000 2.341 320 E HA 0.093 4.477 4.350 0.056 0.000 0.279 320 E C 0.161 176.834 176.600 0.123 0.000 1.395 320 E CA -0.252 56.240 56.400 0.154 0.000 1.648 320 E CB -0.019 29.817 29.700 0.228 0.000 1.524 320 E HN 0.385 nan 8.360 nan 0.000 0.462 321 R N -1.243 119.294 120.500 0.061 0.000 2.750 321 R HA 0.695 5.069 4.340 0.056 0.000 0.281 321 R C 0.674 176.965 176.300 -0.015 0.000 0.972 321 R CA -0.292 55.816 56.100 0.012 0.000 0.912 321 R CB 1.175 31.476 30.300 0.002 0.000 1.187 321 R HN 0.149 nan 8.270 nan 0.000 0.464 322 G N 2.172 110.950 108.800 -0.036 0.000 2.634 322 G HA2 -0.401 3.593 3.960 0.056 0.000 0.309 322 G HA3 -0.401 3.593 3.960 0.056 0.000 0.309 322 G C 0.631 175.484 174.900 -0.079 0.000 1.265 322 G CA 0.535 45.597 45.100 -0.063 0.000 0.998 322 G HN 0.802 nan 8.290 nan 0.000 0.551 323 I N 2.509 122.949 120.570 -0.217 0.000 3.176 323 I HA 0.119 4.323 4.170 0.056 0.000 0.275 323 I C 2.591 178.606 176.117 -0.170 0.000 1.298 323 I CA 1.744 62.903 61.300 -0.235 0.000 1.445 323 I CB -0.588 37.123 38.000 -0.483 0.000 1.075 323 I HN 0.612 nan 8.210 nan 0.000 0.482 324 G N 0.480 109.204 108.800 -0.127 0.000 2.432 324 G HA2 -0.331 3.663 3.960 0.056 0.000 0.219 324 G HA3 -0.331 3.663 3.960 0.056 0.000 0.219 324 G C 1.448 176.357 174.900 0.014 0.000 1.135 324 G CA 0.435 45.495 45.100 -0.066 0.000 0.767 324 G HN 0.426 nan 8.290 nan 0.000 0.550 325 F N 2.322 122.221 119.950 -0.084 0.000 2.134 325 F HA 0.043 4.603 4.527 0.056 0.000 0.299 325 F C 2.771 178.533 175.800 -0.062 0.000 1.097 325 F CA 1.198 59.165 58.000 -0.055 0.000 1.264 325 F CB -0.265 38.710 39.000 -0.042 0.000 1.001 325 F HN 0.222 nan 8.300 nan 0.000 0.479 326 A N 0.515 123.332 122.820 -0.005 0.000 1.898 326 A HA -0.003 4.351 4.320 0.056 0.000 0.216 326 A C 1.557 179.041 177.584 -0.168 0.000 1.181 326 A CA 0.765 52.747 52.037 -0.092 0.000 0.620 326 A CB -1.070 17.908 19.000 -0.036 0.000 0.819 326 A HN 0.317 nan 8.150 nan 0.000 0.442 330 R N 1.657 122.046 120.500 -0.186 0.000 2.092 330 R HA 0.204 4.577 4.340 0.056 0.000 0.231 330 R C 2.105 178.340 176.300 -0.108 0.000 1.119 330 R CA 1.368 57.405 56.100 -0.105 0.000 0.970 330 R CB -0.948 29.349 30.300 -0.005 0.000 0.864 330 R HN 0.373 nan 8.270 nan 0.000 0.440 331 A N 1.633 124.398 122.820 -0.092 0.000 1.902 331 A HA -0.157 4.197 4.320 0.056 0.000 0.217 331 A C 2.271 179.693 177.584 -0.271 0.000 1.181 331 A CA 1.202 53.203 52.037 -0.060 0.000 0.623 331 A CB -0.358 18.635 19.000 -0.012 0.000 0.818 331 A HN 0.222 nan 8.150 nan 0.000 0.443 332 R N -0.138 120.144 120.500 -0.363 0.000 2.073 332 R HA -0.137 4.237 4.340 0.056 0.000 0.234 332 R C 2.233 177.922 176.300 -1.019 0.000 1.134 332 R CA 1.745 57.491 56.100 -0.591 0.000 0.952 332 R CB -0.372 29.621 30.300 -0.511 0.000 0.850 332 R HN 0.516 nan 8.270 nan 0.000 0.433 333 K N 0.516 120.339 120.400 -0.961 0.000 2.057 333 K HA -0.095 4.259 4.320 0.056 0.000 0.207 333 K C 2.188 178.394 176.600 -0.658 0.000 1.049 333 K CA 1.442 57.122 56.287 -1.013 0.000 0.931 333 K CB -0.200 31.623 32.500 -1.127 0.000 0.714 333 K HN 0.153 nan 8.250 nan 0.000 0.440 334 A N 1.395 123.901 122.820 -0.523 0.000 2.019 334 A HA -0.141 4.213 4.320 0.056 0.000 0.219 334 A C 2.032 179.327 177.584 -0.483 0.000 1.164 334 A CA 1.942 53.686 52.037 -0.488 0.000 0.644 334 A CB -0.464 18.054 19.000 -0.803 0.000 0.805 334 A HN 0.383 nan 8.150 nan 0.000 0.449 335 S N -1.609 113.817 115.700 -0.457 0.000 2.593 335 S HA 0.375 4.879 4.470 0.056 0.000 0.217 335 S C 1.285 175.703 174.600 -0.303 0.000 0.966 335 S CA 0.899 58.881 58.200 -0.364 0.000 0.914 335 S CB -0.555 62.444 63.200 -0.335 0.000 0.776 335 S HN 1.888 nan 8.310 nan 0.000 0.523 336 G N 0.992 109.613 108.800 -0.298 0.000 2.249 336 G HA2 -0.297 3.697 3.960 0.056 0.000 0.273 336 G HA3 -0.297 3.697 3.960 0.056 0.000 0.273 336 G C 0.213 175.167 174.900 0.090 0.000 1.036 336 G CA -0.191 44.871 45.100 -0.064 0.000 0.824 336 G HN 0.854 nan 8.290 nan 0.000 0.504 337 F N -1.274 118.592 119.950 -0.139 0.000 3.039 337 F HA -0.210 4.351 4.527 0.056 0.000 0.287 337 F C 1.154 176.821 175.800 -0.222 0.000 0.956 337 F CA 0.935 58.857 58.000 -0.129 0.000 0.971 337 F CB -2.057 36.915 39.000 -0.047 0.000 0.943 337 F HN 0.279 nan 8.300 nan 0.000 0.766 338 S N 1.033 116.517 115.700 -0.361 0.000 3.700 338 S HA 0.492 4.996 4.470 0.056 0.000 0.192 338 S C 0.313 174.526 174.600 -0.645 0.000 1.430 338 S CA -0.442 57.154 58.200 -1.006 0.000 0.999 338 S CB -0.134 62.487 63.200 -0.964 0.000 1.411 338 S HN 0.208 nan 8.310 nan 0.000 0.491 339 I N 2.192 122.584 120.570 -0.297 0.000 2.428 339 I HA 0.300 4.503 4.170 0.056 0.000 0.289 339 I C 0.134 176.256 176.117 0.009 0.000 1.019 339 I CA -0.051 61.191 61.300 -0.096 0.000 1.351 339 I CB 0.649 38.654 38.000 0.007 0.000 1.412 339 I HN 0.357 nan 8.210 nan 0.000 0.513 340 I N 7.170 127.746 120.570 0.009 0.000 2.390 340 I HA 0.274 4.478 4.170 0.056 0.000 0.283 340 I C 0.840 176.982 176.117 0.042 0.000 1.016 340 I CA -0.417 60.916 61.300 0.055 0.000 1.151 340 I CB 0.987 39.011 38.000 0.040 0.000 1.293 340 I HN 0.707 nan 8.210 nan 0.000 0.458 341 K N 4.397 124.825 120.400 0.046 0.000 2.350 341 K HA 0.513 4.867 4.320 0.056 0.000 0.196 341 K C 0.512 177.126 176.600 0.023 0.000 1.084 341 K CA -0.021 56.286 56.287 0.033 0.000 0.967 341 K CB 0.828 33.350 32.500 0.035 0.000 0.950 341 K HN 0.451 nan 8.250 nan 0.000 0.512 342 A N 1.500 124.330 122.820 0.016 0.000 2.371 342 A HA 0.411 4.765 4.320 0.056 0.000 0.311 342 A C 0.394 177.959 177.584 -0.032 0.000 1.068 342 A CA -0.816 51.217 52.037 -0.006 0.000 0.744 342 A CB 1.020 20.015 19.000 -0.008 0.000 1.239 342 A HN 0.281 nan 8.150 nan 0.000 0.435 343 I N 2.022 122.561 120.570 -0.052 0.000 2.399 343 I HA -0.261 3.943 4.170 0.056 0.000 0.254 343 I C 2.227 178.224 176.117 -0.200 0.000 1.146 343 I CA 2.183 63.427 61.300 -0.094 0.000 1.412 343 I CB 0.205 38.153 38.000 -0.086 0.000 1.076 343 I HN 0.783 nan 8.210 nan 0.000 0.432 344 S N -0.443 115.130 115.700 -0.212 0.000 2.474 344 S HA -0.160 4.344 4.470 0.056 0.000 0.235 344 S C 1.525 175.949 174.600 -0.295 0.000 0.997 344 S CA 0.983 58.958 58.200 -0.374 0.000 0.949 344 S CB -0.439 62.650 63.200 -0.185 0.000 0.766 344 S HN 0.480 nan 8.310 nan 0.000 0.517 345 D N 1.814 122.146 120.400 -0.113 0.000 2.218 345 D HA -0.031 4.642 4.640 0.056 0.000 0.204 345 D C 1.966 178.283 176.300 0.028 0.000 0.976 345 D CA 0.757 54.757 54.000 -0.001 0.000 0.853 345 D CB -0.367 40.494 40.800 0.102 0.000 0.939 345 D HN 0.341 nan 8.370 nan 0.000 0.481 346 V N 0.888 120.782 119.914 -0.034 0.000 2.453 346 V HA -0.293 3.861 4.120 0.056 0.000 0.252 346 V C 2.063 178.222 176.094 0.108 0.000 1.068 346 V CA 1.431 63.757 62.300 0.043 0.000 1.070 346 V CB -0.932 30.868 31.823 -0.039 0.000 0.664 346 V HN 0.352 nan 8.190 nan 0.000 0.461 347 Y N 0.459 120.760 120.300 0.003 0.000 2.256 347 Y HA -0.274 4.309 4.550 0.056 0.000 0.288 347 Y C 2.561 178.394 175.900 -0.111 0.000 1.155 347 Y CA 1.209 59.291 58.100 -0.032 0.000 1.203 347 Y CB -0.233 38.207 38.460 -0.033 0.000 0.980 347 Y HN 0.280 nan 8.280 nan 0.000 0.530 348 K N -0.427 119.921 120.400 -0.087 0.000 2.148 348 K HA -0.149 4.205 4.320 0.056 0.000 0.204 348 K C -0.029 176.208 176.600 -0.604 0.000 1.050 348 K CA 1.309 57.316 56.287 -0.467 0.000 0.942 348 K CB -0.148 31.822 32.500 -0.884 0.000 0.724 348 K HN 0.403 nan 8.250 nan 0.000 0.446 349 Y N -0.141 120.189 120.300 0.050 0.000 2.699 349 Y HA 0.437 5.021 4.550 0.057 0.000 0.282 349 Y C -0.370 175.525 175.900 -0.009 0.000 1.058 349 Y CA -0.822 57.287 58.100 0.016 0.000 1.194 349 Y CB 1.043 39.500 38.460 -0.004 0.000 1.193 349 Y HN -0.242 nan 8.280 nan 0.000 0.562 350 V N 0.159 120.137 119.914 0.106 0.000 2.989 350 V HA 0.154 4.308 4.120 0.056 0.000 0.259 350 V C -1.634 174.548 176.094 0.146 0.000 1.813 350 V CA -1.045 61.301 62.300 0.078 0.000 0.939 350 V CB 1.840 33.669 31.823 0.011 0.000 1.361 350 V HN 0.346 nan 8.190 nan 0.000 0.454 351 N N 0.000 118.819 118.700 0.198 0.000 1.763 351 N HA 0.000 4.774 4.740 0.056 0.000 0.220 351 N CA 0.000 53.161 53.050 0.185 0.000 0.885 351 N CB 0.000 38.584 38.487 0.162 0.000 1.341 351 N HN 0.000 nan 8.380 nan 0.000 0.667