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 1cqd_1_C DATA FIRST_RESID 3 DATA SEQUENCE LPDSIDWREN GAVVPVKNQG GcGSCWAFST VAAVEGINQI VTGDLISLSE DATA SEQUENCE QQLVDcTTAN HGcRGGWMNP AFQFIVNNGG INSEETYPYR GQDGIcNSTV DATA SEQUENCE NAPVVSIDSY ENVPSHNEQS LQKAVANQPV SVTMDAAGRD FQLYRSGIFT DATA SEQUENCE GScNISANHA LTVVGYGTEN DKDFWIVKNS WGKNWGESGY IRAERNIENP DATA SEQUENCE DGKcGITRFA SYPVKK 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.910 176.870 0.067 0.000 1.165 3 L CA 0.000 54.877 54.840 0.062 0.000 0.813 3 L CB 0.000 42.093 42.059 0.056 0.000 0.961 4 P HA 0.179 nan 4.420 nan 0.000 0.269 4 P C -0.024 177.335 177.300 0.099 0.000 1.215 4 P CA -0.347 62.774 63.100 0.036 0.000 0.780 4 P CB 0.836 32.506 31.700 -0.049 0.000 0.898 5 D N -0.855 119.560 120.400 0.025 0.000 2.219 5 D HA -0.035 4.605 4.640 -0.000 0.000 0.205 5 D C 0.574 176.911 176.300 0.062 0.000 0.970 5 D CA 1.165 55.184 54.000 0.032 0.000 0.851 5 D CB 0.092 40.874 40.800 -0.029 0.000 0.943 5 D HN 0.475 nan 8.370 nan 0.000 0.488 6 S N -1.190 114.446 115.700 -0.105 0.000 2.565 6 S HA 0.640 5.110 4.470 -0.000 0.000 0.269 6 S C -1.044 173.196 174.600 -0.600 0.000 1.153 6 S CA -0.993 56.982 58.200 -0.375 0.000 0.835 6 S CB 2.099 65.149 63.200 -0.249 0.000 1.122 6 S HN 0.033 nan 8.310 nan 0.000 0.462 7 I N 0.995 121.056 120.570 -0.849 0.000 2.787 7 I HA 0.543 4.713 4.170 -0.000 0.000 0.294 7 I C -2.312 173.466 176.117 -0.566 0.000 1.365 7 I CA -0.228 60.632 61.300 -0.734 0.000 1.029 7 I CB 2.136 39.614 38.000 -0.869 0.000 1.313 7 I HN 0.863 nan 8.210 nan 0.000 0.431 8 D N 5.593 125.698 120.400 -0.492 0.000 2.386 8 D HA 0.225 4.865 4.640 -0.000 0.000 0.247 8 D C -0.064 176.079 176.300 -0.261 0.000 1.336 8 D CA -0.239 53.594 54.000 -0.279 0.000 0.976 8 D CB 0.759 41.463 40.800 -0.160 0.000 1.257 8 D HN 0.531 nan 8.370 nan 0.000 0.570 9 W N 2.394 123.688 121.300 -0.011 0.000 2.468 9 W HA -0.015 4.645 4.660 -0.000 0.000 0.262 9 W C 2.173 178.703 176.519 0.018 0.000 1.241 9 W CA 0.010 57.362 57.345 0.012 0.000 1.232 9 W CB 0.308 29.793 29.460 0.042 0.000 1.124 9 W HN 0.274 nan 8.180 nan 0.000 0.597 10 R N 0.190 120.797 120.500 0.179 0.000 2.075 10 R HA -0.117 4.223 4.340 -0.000 0.000 0.232 10 R C 1.785 178.125 176.300 0.067 0.000 1.126 10 R CA 1.463 57.631 56.100 0.112 0.000 0.963 10 R CB -0.413 29.893 30.300 0.011 0.000 0.858 10 R HN 0.265 nan 8.270 nan 0.000 0.435 11 E N 0.410 120.616 120.200 0.011 0.000 2.150 11 E HA -0.101 4.249 4.350 -0.000 0.000 0.193 11 E C 1.083 177.690 176.600 0.011 0.000 0.985 11 E CA 0.836 57.228 56.400 -0.012 0.000 0.814 11 E CB 0.007 29.670 29.700 -0.062 0.000 0.752 11 E HN 0.437 nan 8.360 nan 0.000 0.466 12 N N -0.255 118.469 118.700 0.039 0.000 2.521 12 N HA -0.001 4.739 4.740 -0.000 0.000 0.188 12 N C 0.687 176.295 175.510 0.163 0.000 1.146 12 N CA 0.228 53.337 53.050 0.097 0.000 0.893 12 N CB 0.566 39.139 38.487 0.143 0.000 0.975 12 N HN 0.147 nan 8.380 nan 0.000 0.451 13 G N 0.790 109.675 108.800 0.141 0.000 2.176 13 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.252 13 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.252 13 G C 0.491 175.475 174.900 0.139 0.000 1.024 13 G CA 0.238 45.411 45.100 0.122 0.000 0.755 13 G HN 0.462 nan 8.290 nan 0.000 0.507 14 A N -0.927 122.010 122.820 0.196 0.000 2.465 14 A HA 0.702 5.022 4.320 -0.000 0.000 0.255 14 A C 0.530 178.185 177.584 0.119 0.000 1.274 14 A CA 0.722 52.841 52.037 0.137 0.000 0.920 14 A CB 0.725 19.792 19.000 0.111 0.000 1.033 14 A HN 1.067 nan 8.150 nan 0.000 0.516 15 V N 0.976 120.978 119.914 0.147 0.000 2.577 15 V HA 0.430 4.550 4.120 -0.000 0.000 0.303 15 V C 0.107 176.281 176.094 0.133 0.000 1.042 15 V CA -0.791 61.600 62.300 0.153 0.000 0.872 15 V CB 1.545 33.502 31.823 0.223 0.000 0.998 15 V HN 0.353 nan 8.190 nan 0.000 0.423 16 V N 3.112 123.092 119.914 0.110 0.000 2.904 16 V HA 0.660 4.780 4.120 -0.000 0.000 0.305 16 V C -2.250 173.914 176.094 0.116 0.000 1.067 16 V CA -2.167 60.190 62.300 0.094 0.000 1.044 16 V CB 0.658 32.519 31.823 0.063 0.000 1.050 16 V HN 0.724 nan 8.190 nan 0.000 0.475 17 P HA 0.054 nan 4.420 nan 0.000 0.267 17 P C -0.228 177.126 177.300 0.091 0.000 1.195 17 P CA 0.022 63.191 63.100 0.114 0.000 0.773 17 P CB 0.150 31.903 31.700 0.089 0.000 0.837 18 V N 3.056 123.019 119.914 0.082 0.000 2.673 18 V HA -0.031 4.089 4.120 -0.000 0.000 0.303 18 V C 0.937 177.038 176.094 0.012 0.000 1.046 18 V CA 0.784 63.080 62.300 -0.007 0.000 1.126 18 V CB -0.231 31.559 31.823 -0.054 0.000 0.934 18 V HN 0.499 nan 8.190 nan 0.000 0.487 19 K N 3.193 123.588 120.400 -0.009 0.000 2.280 19 K HA 0.489 4.809 4.320 -0.000 0.000 0.234 19 K C -0.432 176.094 176.600 -0.123 0.000 1.028 19 K CA -0.993 55.302 56.287 0.013 0.000 0.882 19 K CB 0.942 33.548 32.500 0.177 0.000 1.194 19 K HN 0.543 nan 8.250 nan 0.000 0.458 20 N N 1.668 120.284 118.700 -0.139 0.000 2.461 20 N HA 0.016 4.756 4.740 -0.000 0.000 0.284 20 N C 0.049 175.351 175.510 -0.348 0.000 1.049 20 N CA -0.230 52.694 53.050 -0.210 0.000 0.889 20 N CB 1.561 40.028 38.487 -0.033 0.000 1.365 20 N HN 0.669 nan 8.380 nan 0.000 0.499 21 Q N 2.570 121.954 119.800 -0.692 0.000 2.436 21 Q HA 0.140 4.480 4.340 -0.000 0.000 0.209 21 Q C 0.941 176.999 176.000 0.097 0.000 0.965 21 Q CA 0.746 56.214 55.803 -0.558 0.000 0.910 21 Q CB -0.044 28.281 28.738 -0.688 0.000 0.980 21 Q HN 0.702 nan 8.270 nan 0.000 0.491 22 G N 0.664 109.475 108.800 0.019 0.000 2.552 22 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.265 22 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.265 22 G C 0.462 175.359 174.900 -0.004 0.000 1.234 22 G CA -0.220 44.906 45.100 0.044 0.000 0.944 22 G HN 0.684 nan 8.290 nan 0.000 0.568 23 G N -0.568 108.231 108.800 -0.001 0.000 3.379 23 G HA2 0.391 4.350 3.960 -0.000 0.000 0.253 23 G HA3 0.391 4.350 3.960 -0.000 0.000 0.253 23 G C 0.526 175.428 174.900 0.003 0.000 1.262 23 G CA 1.318 46.403 45.100 -0.026 0.000 0.959 23 G HN 1.506 nan 8.290 nan 0.000 0.524 24 c N 0.623 119.255 118.600 0.052 0.000 2.351 24 c HA 0.717 5.287 4.570 -0.000 0.000 0.326 24 c C 1.268 175.415 174.090 0.094 0.000 1.272 24 c CA -0.438 55.940 56.329 0.081 0.000 1.650 24 c CB 0.529 43.115 42.510 0.127 0.000 2.257 24 c HN 0.290 nan 8.230 nan 0.000 0.505 25 G N 4.328 113.182 108.800 0.091 0.000 3.102 25 G HA2 0.297 4.257 3.960 -0.000 0.000 0.264 25 G HA3 0.297 4.257 3.960 -0.000 0.000 0.264 25 G C 0.713 175.696 174.900 0.138 0.000 0.788 25 G CA 0.344 45.511 45.100 0.111 0.000 2.029 25 G HN 1.212 nan 8.290 nan 0.000 0.608 26 S N -0.960 114.752 115.700 0.021 0.000 2.651 26 S HA -0.003 4.467 4.470 -0.000 0.000 0.246 26 S C 1.976 176.344 174.600 -0.385 0.000 1.039 26 S CA 0.102 58.103 58.200 -0.332 0.000 1.013 26 S CB -0.815 62.282 63.200 -0.171 0.000 0.861 26 S HN 0.753 nan 8.310 nan 0.000 0.485 27 C N 1.021 120.214 119.300 -0.178 0.000 2.403 27 C HA -0.086 4.374 4.460 -0.000 0.000 0.277 27 C C 2.678 177.533 174.990 -0.225 0.000 1.248 27 C CA 0.709 59.599 59.018 -0.213 0.000 1.762 27 C CB -2.037 25.498 27.740 -0.341 0.000 2.014 27 C HN 0.889 nan 8.230 nan 0.000 0.486 28 W N 2.365 123.566 121.300 -0.164 0.000 2.342 28 W HA -0.001 4.659 4.660 -0.000 0.000 0.297 28 W C 2.241 178.652 176.519 -0.179 0.000 1.213 28 W CA 1.322 58.544 57.345 -0.205 0.000 1.251 28 W CB -1.504 27.819 29.460 -0.229 0.000 1.136 28 W HN 0.481 nan 8.180 nan 0.000 0.526 29 A N 0.826 123.077 122.820 -0.949 0.000 1.930 29 A HA -0.067 4.252 4.320 -0.000 0.000 0.217 29 A C 1.863 179.119 177.584 -0.546 0.000 1.175 29 A CA 1.360 52.849 52.037 -0.912 0.000 0.627 29 A CB -1.348 16.826 19.000 -1.376 0.000 0.815 29 A HN 0.216 nan 8.150 nan 0.000 0.443 30 F N 0.072 119.731 119.950 -0.485 0.000 2.186 30 F HA -0.105 4.422 4.527 -0.000 0.000 0.299 30 F C 2.955 178.603 175.800 -0.253 0.000 1.090 30 F CA 1.485 59.273 58.000 -0.354 0.000 1.307 30 F CB -0.280 38.504 39.000 -0.361 0.000 1.019 30 F HN 0.290 nan 8.300 nan 0.000 0.489 31 S N -0.695 114.962 115.700 -0.071 0.000 2.368 31 S HA -0.168 4.302 4.470 -0.000 0.000 0.224 31 S C 2.120 176.687 174.600 -0.057 0.000 1.029 31 S CA 2.032 60.194 58.200 -0.063 0.000 0.988 31 S CB -0.579 62.572 63.200 -0.082 0.000 0.838 31 S HN 0.351 nan 8.310 nan 0.000 0.462 32 T N 1.752 116.208 114.554 -0.164 0.000 2.708 32 T HA -0.042 4.308 4.350 -0.000 0.000 0.266 32 T C 1.858 176.514 174.700 -0.074 0.000 1.037 32 T CA 1.518 63.451 62.100 -0.278 0.000 1.146 32 T CB -0.590 67.993 68.868 -0.476 0.000 0.865 32 T HN 0.265 nan 8.240 nan 0.000 0.435 33 V N 1.708 121.542 119.914 -0.133 0.000 2.295 33 V HA -0.186 3.934 4.120 -0.000 0.000 0.246 33 V C 2.894 178.972 176.094 -0.026 0.000 1.049 33 V CA 1.738 63.977 62.300 -0.102 0.000 1.024 33 V CB -1.220 30.465 31.823 -0.230 0.000 0.648 33 V HN 0.539 nan 8.190 nan 0.000 0.447 34 A N -0.044 122.768 122.820 -0.015 0.000 1.883 34 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 34 A C 2.428 180.046 177.584 0.057 0.000 1.186 34 A CA 2.317 54.371 52.037 0.029 0.000 0.624 34 A CB -0.852 18.171 19.000 0.039 0.000 0.822 34 A HN 0.592 nan 8.150 nan 0.000 0.444 35 A N -0.718 122.165 122.820 0.105 0.000 1.902 35 A HA 0.008 4.328 4.320 -0.000 0.000 0.217 35 A C 2.232 179.883 177.584 0.111 0.000 1.181 35 A CA 1.820 53.944 52.037 0.144 0.000 0.623 35 A CB -0.892 18.295 19.000 0.311 0.000 0.818 35 A HN 0.414 nan 8.150 nan 0.000 0.443 36 V N 0.019 120.023 119.914 0.151 0.000 2.358 36 V HA -0.245 3.875 4.120 -0.000 0.000 0.246 36 V C 2.350 178.465 176.094 0.034 0.000 1.047 36 V CA 2.185 64.547 62.300 0.104 0.000 1.035 36 V CB -0.866 31.033 31.823 0.127 0.000 0.658 36 V HN 0.632 nan 8.190 nan 0.000 0.452 37 E N 0.378 120.592 120.200 0.023 0.000 2.110 37 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 37 E C 2.303 178.895 176.600 -0.014 0.000 0.988 37 E CA 1.266 57.670 56.400 0.007 0.000 0.804 37 E CB -0.453 29.255 29.700 0.013 0.000 0.745 37 E HN 0.656 nan 8.360 nan 0.000 0.458 38 G N 1.248 110.026 108.800 -0.036 0.000 2.414 38 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.215 38 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.215 38 G C 1.567 176.355 174.900 -0.188 0.000 1.188 38 G CA 0.465 45.491 45.100 -0.123 0.000 0.783 38 G HN 0.166 nan 8.290 nan 0.000 0.537 39 I N 1.481 121.963 120.570 -0.146 0.000 2.361 39 I HA -0.105 4.065 4.170 -0.000 0.000 0.251 39 I C 2.204 178.269 176.117 -0.087 0.000 1.133 39 I CA 1.273 62.489 61.300 -0.140 0.000 1.413 39 I CB -0.430 37.522 38.000 -0.080 0.000 1.073 39 I HN 0.223 nan 8.210 nan 0.000 0.424 40 N N -0.141 118.529 118.700 -0.050 0.000 2.106 40 N HA -0.250 4.490 4.740 -0.000 0.000 0.188 40 N C 1.979 177.473 175.510 -0.026 0.000 1.029 40 N CA 1.455 54.489 53.050 -0.026 0.000 0.848 40 N CB -0.300 38.182 38.487 -0.008 0.000 1.007 40 N HN 0.377 nan 8.380 nan 0.000 0.423 41 Q N 0.388 120.169 119.800 -0.031 0.000 2.079 41 Q HA -0.073 4.267 4.340 -0.000 0.000 0.200 41 Q C 2.072 178.062 176.000 -0.017 0.000 0.974 41 Q CA 1.123 56.919 55.803 -0.011 0.000 0.840 41 Q CB -0.205 28.535 28.738 0.004 0.000 0.898 41 Q HN 0.551 nan 8.270 nan 0.000 0.430 42 I N -0.091 120.436 120.570 -0.072 0.000 2.286 42 I HA -0.251 3.919 4.170 -0.000 0.000 0.248 42 I C 2.220 178.321 176.117 -0.027 0.000 1.115 42 I CA 0.734 61.991 61.300 -0.072 0.000 1.392 42 I CB -0.024 37.839 38.000 -0.229 0.000 1.065 42 I HN -0.004 nan 8.210 nan 0.000 0.418 43 V N -0.032 119.862 119.914 -0.034 0.000 2.599 43 V HA -0.136 3.984 4.120 -0.000 0.000 0.245 43 V C 2.354 178.447 176.094 -0.001 0.000 1.046 43 V CA 2.117 64.408 62.300 -0.014 0.000 1.065 43 V CB -0.400 31.412 31.823 -0.019 0.000 0.703 43 V HN 0.601 nan 8.190 nan 0.000 0.464 44 T N -3.835 110.719 114.554 -0.000 0.000 2.990 44 T HA 0.351 4.701 4.350 -0.000 0.000 0.249 44 T C 1.614 176.322 174.700 0.014 0.000 1.039 44 T CA 1.194 63.299 62.100 0.007 0.000 1.036 44 T CB 0.995 69.866 68.868 0.006 0.000 0.994 44 T HN 0.854 nan 8.240 nan 0.000 0.489 45 G N 1.406 110.216 108.800 0.017 0.000 2.217 45 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.246 45 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.246 45 G C -0.389 174.527 174.900 0.026 0.000 0.990 45 G CA 0.064 45.181 45.100 0.027 0.000 0.627 45 G HN 0.595 nan 8.290 nan 0.000 0.522 46 D N 0.604 121.016 120.400 0.020 0.000 2.280 46 D HA 0.477 5.117 4.640 -0.000 0.000 0.243 46 D C -0.033 176.280 176.300 0.021 0.000 1.129 46 D CA -0.269 53.743 54.000 0.021 0.000 0.848 46 D CB 1.815 42.625 40.800 0.017 0.000 1.107 46 D HN 0.229 nan 8.370 nan 0.000 0.471 47 L N 4.340 125.580 121.223 0.028 0.000 2.259 47 L HA 0.396 4.736 4.340 -0.000 0.000 0.288 47 L C -0.939 175.948 176.870 0.028 0.000 1.051 47 L CA -0.153 54.705 54.840 0.030 0.000 0.824 47 L CB 0.111 42.196 42.059 0.043 0.000 1.206 47 L HN 0.262 nan 8.230 nan 0.000 0.429 48 I N 3.302 123.885 120.570 0.022 0.000 2.433 48 I HA 0.317 4.487 4.170 -0.000 0.000 0.292 48 I C 0.195 176.322 176.117 0.017 0.000 1.001 48 I CA -0.543 60.769 61.300 0.021 0.000 1.119 48 I CB 2.020 40.031 38.000 0.018 0.000 1.289 48 I HN 0.519 nan 8.210 nan 0.000 0.438 49 S N 6.579 122.290 115.700 0.017 0.000 2.505 49 S HA 0.537 5.007 4.470 -0.000 0.000 0.276 49 S C -0.329 174.267 174.600 -0.007 0.000 1.274 49 S CA -0.440 57.764 58.200 0.007 0.000 1.053 49 S CB 0.093 63.301 63.200 0.015 0.000 0.919 49 S HN 0.383 nan 8.310 nan 0.000 0.490 50 L N 3.254 124.458 121.223 -0.032 0.000 2.365 50 L HA 0.532 4.872 4.340 -0.000 0.000 0.267 50 L C 0.615 177.426 176.870 -0.099 0.000 1.033 50 L CA -0.882 53.930 54.840 -0.046 0.000 0.802 50 L CB 1.389 43.423 42.059 -0.042 0.000 1.267 50 L HN 0.545 nan 8.230 nan 0.000 0.457 51 S N -0.365 115.277 115.700 -0.096 0.000 2.439 51 S HA 0.134 4.603 4.470 -0.000 0.000 0.282 51 S C 0.518 174.949 174.600 -0.282 0.000 1.170 51 S CA -0.444 57.667 58.200 -0.149 0.000 1.054 51 S CB 0.686 63.822 63.200 -0.106 0.000 0.956 51 S HN 0.615 nan 8.310 nan 0.000 0.490 52 E N 3.115 123.075 120.200 -0.401 0.000 2.170 52 E HA -0.017 4.333 4.350 -0.000 0.000 0.191 52 E C 1.858 178.221 176.600 -0.395 0.000 0.981 52 E CA 0.444 56.488 56.400 -0.593 0.000 0.830 52 E CB -0.090 28.874 29.700 -1.228 0.000 0.775 52 E HN 0.670 nan 8.360 nan 0.000 0.470 53 Q N 0.944 120.630 119.800 -0.191 0.000 2.096 53 Q HA -0.215 4.125 4.340 -0.000 0.000 0.204 53 Q C 2.076 177.815 176.000 -0.435 0.000 0.982 53 Q CA 1.825 57.551 55.803 -0.128 0.000 0.850 53 Q CB -0.148 28.648 28.738 0.096 0.000 0.901 53 Q HN 0.342 nan 8.270 nan 0.000 0.422 54 Q N -0.646 118.645 119.800 -0.849 0.000 2.096 54 Q HA -0.175 4.165 4.340 -0.000 0.000 0.204 54 Q C 1.965 177.613 176.000 -0.586 0.000 0.982 54 Q CA 1.577 56.745 55.803 -1.059 0.000 0.850 54 Q CB -0.145 28.076 28.738 -0.862 0.000 0.901 54 Q HN 0.481 nan 8.270 nan 0.000 0.422 55 L N -0.420 120.545 121.223 -0.428 0.000 2.056 55 L HA -0.172 4.168 4.340 -0.000 0.000 0.207 55 L C 2.425 179.195 176.870 -0.166 0.000 1.078 55 L CA 0.760 55.404 54.840 -0.326 0.000 0.749 55 L CB -0.456 41.470 42.059 -0.222 0.000 0.901 55 L HN 0.149 nan 8.230 nan 0.000 0.433 56 V N 0.001 119.791 119.914 -0.207 0.000 2.343 56 V HA -0.286 3.834 4.120 -0.000 0.000 0.247 56 V C 2.024 178.119 176.094 0.000 0.000 1.051 56 V CA 1.973 64.261 62.300 -0.020 0.000 1.036 56 V CB -0.473 31.297 31.823 -0.087 0.000 0.654 56 V HN 0.448 nan 8.190 nan 0.000 0.451 57 D N -0.980 119.353 120.400 -0.111 0.000 2.194 57 D HA -0.069 4.571 4.640 -0.000 0.000 0.204 57 D C 1.907 178.116 176.300 -0.151 0.000 0.964 57 D CA 1.369 55.322 54.000 -0.078 0.000 0.846 57 D CB -0.174 40.626 40.800 -0.000 0.000 0.962 57 D HN 0.491 nan 8.370 nan 0.000 0.490 58 c N 0.084 118.475 118.600 -0.349 0.000 2.865 58 c HA 0.135 4.704 4.570 -0.000 0.000 0.280 58 c C 1.017 174.778 174.090 -0.548 0.000 1.255 58 c CA -0.250 55.766 56.329 -0.522 0.000 1.705 58 c CB -0.541 41.403 42.510 -0.943 0.000 2.080 58 c HN 0.114 nan 8.230 nan 0.000 0.591 59 T N 2.846 117.143 114.554 -0.429 0.000 3.182 59 T HA 0.084 4.434 4.350 -0.000 0.000 0.274 59 T C 1.481 176.069 174.700 -0.186 0.000 0.997 59 T CA 0.594 62.545 62.100 -0.249 0.000 1.082 59 T CB 0.180 68.963 68.868 -0.141 0.000 1.005 59 T HN 0.721 nan 8.240 nan 0.000 0.688 60 T N 0.193 114.664 114.554 -0.139 0.000 2.822 60 T HA -0.171 4.179 4.350 -0.000 0.000 0.270 60 T C 2.153 176.747 174.700 -0.177 0.000 1.064 60 T CA 0.952 62.975 62.100 -0.129 0.000 1.131 60 T CB -0.199 68.628 68.868 -0.068 0.000 0.858 60 T HN 0.529 nan 8.240 nan 0.000 0.483 61 A N 1.294 124.011 122.820 -0.172 0.000 2.123 61 A HA 0.224 4.544 4.320 -0.000 0.000 0.214 61 A C 1.284 178.689 177.584 -0.298 0.000 1.152 61 A CA 0.004 51.926 52.037 -0.192 0.000 0.728 61 A CB -0.266 18.662 19.000 -0.121 0.000 0.814 61 A HN 0.474 nan 8.150 nan 0.000 0.464 62 N N -0.852 117.622 118.700 -0.377 0.000 2.491 62 N HA 0.407 5.147 4.740 -0.000 0.000 0.279 62 N C -0.633 174.594 175.510 -0.471 0.000 1.236 62 N CA -0.208 52.550 53.050 -0.487 0.000 0.982 62 N CB 0.350 38.277 38.487 -0.933 0.000 1.194 62 N HN 0.266 nan 8.380 nan 0.000 0.582 63 H N -0.607 118.330 119.070 -0.222 0.000 2.481 63 H HA 0.373 4.929 4.556 -0.000 0.000 0.273 63 H C 1.243 176.615 175.328 0.073 0.000 1.145 63 H CA 0.088 56.100 56.048 -0.059 0.000 0.964 63 H CB -0.188 29.540 29.762 -0.056 0.000 1.722 63 H HN 0.821 nan 8.280 nan 0.000 0.573 64 G N 0.269 109.226 108.800 0.261 0.000 2.672 64 G HA2 -0.438 3.522 3.960 -0.000 0.000 0.324 64 G HA3 -0.438 3.522 3.960 -0.000 0.000 0.324 64 G C 1.527 176.664 174.900 0.397 0.000 1.286 64 G CA 0.575 45.893 45.100 0.363 0.000 1.004 64 G HN 0.512 nan 8.290 nan 0.000 0.548 65 c N 1.857 120.585 118.600 0.214 0.000 2.511 65 c HA 0.213 4.783 4.570 -0.000 0.000 0.277 65 c C 2.363 176.549 174.090 0.160 0.000 1.451 65 c CA 0.878 57.306 56.329 0.166 0.000 1.735 65 c CB -1.261 41.299 42.510 0.084 0.000 1.704 65 c HN 0.491 nan 8.230 nan 0.000 0.571 66 R N 0.574 121.183 120.500 0.181 0.000 2.393 66 R HA 0.336 4.675 4.340 -0.000 0.000 0.244 66 R C 0.884 177.237 176.300 0.088 0.000 0.920 66 R CA 0.616 56.781 56.100 0.108 0.000 1.076 66 R CB 0.192 30.539 30.300 0.080 0.000 1.119 66 R HN 0.529 nan 8.270 nan 0.000 0.524 67 G N -0.484 108.447 108.800 0.218 0.000 2.497 67 G HA2 0.203 4.163 3.960 -0.000 0.000 0.686 67 G HA3 0.203 4.163 3.960 -0.000 0.000 0.686 67 G C -0.517 174.236 174.900 -0.245 0.000 1.288 67 G CA -0.755 44.404 45.100 0.099 0.000 0.899 67 G HN 0.447 nan 8.290 nan 0.000 0.608 68 G N -1.929 106.452 108.800 -0.699 0.000 2.313 68 G HA2 0.554 4.514 3.960 -0.000 0.000 0.296 68 G HA3 0.554 4.514 3.960 -0.000 0.000 0.296 68 G C -1.464 172.851 174.900 -0.976 0.000 1.356 68 G CA -0.090 44.341 45.100 -1.116 0.000 0.833 68 G HN 1.198 nan 8.290 nan 0.000 0.552 69 W N -0.585 120.334 121.300 -0.635 0.000 2.655 69 W HA 0.663 5.323 4.660 -0.000 0.000 0.358 69 W C 1.413 177.773 176.519 -0.264 0.000 1.100 69 W CA -0.742 56.403 57.345 -0.333 0.000 1.195 69 W CB 1.754 31.051 29.460 -0.271 0.000 1.403 69 W HN 0.505 nan 8.180 nan 0.000 0.589 70 M N 0.749 120.410 119.600 0.101 0.000 2.156 70 M HA -0.113 4.367 4.480 -0.000 0.000 0.264 70 M C 1.489 177.592 176.300 -0.328 0.000 1.067 70 M CA 1.715 56.928 55.300 -0.146 0.000 1.131 70 M CB -0.872 31.640 32.600 -0.147 0.000 1.368 70 M HN 0.495 nan 8.290 nan 0.000 0.416 71 N N 0.036 118.721 118.700 -0.025 0.000 2.061 71 N HA -0.159 4.580 4.740 -0.000 0.000 0.193 71 N C -1.133 174.255 175.510 -0.204 0.000 1.030 71 N CA 1.279 54.309 53.050 -0.034 0.000 0.856 71 N CB -0.975 37.605 38.487 0.155 0.000 1.023 71 N HN 0.236 nan 8.380 nan 0.000 0.424 72 P HA -0.083 nan 4.420 nan 0.000 0.218 72 P C 0.829 178.080 177.300 -0.081 0.000 1.149 72 P CA 1.091 64.138 63.100 -0.089 0.000 0.817 72 P CB 0.028 31.657 31.700 -0.117 0.000 0.785 73 A N -1.255 121.486 122.820 -0.131 0.000 1.898 73 A HA -0.152 4.168 4.320 -0.000 0.000 0.216 73 A C 1.904 179.460 177.584 -0.048 0.000 1.181 73 A CA 1.224 53.238 52.037 -0.038 0.000 0.620 73 A CB -1.708 17.280 19.000 -0.019 0.000 0.819 73 A HN 0.025 nan 8.150 nan 0.000 0.442 74 F N -0.000 119.827 119.950 -0.204 0.000 2.126 74 F HA -0.179 4.348 4.527 -0.000 0.000 0.299 74 F C 2.554 178.174 175.800 -0.299 0.000 1.096 74 F CA 1.683 59.469 58.000 -0.356 0.000 1.255 74 F CB -0.866 37.626 39.000 -0.847 0.000 0.997 74 F HN 0.287 nan 8.300 nan 0.000 0.479 75 Q N -0.016 119.694 119.800 -0.149 0.000 2.084 75 Q HA -0.227 4.113 4.340 -0.000 0.000 0.202 75 Q C 2.121 178.184 176.000 0.106 0.000 0.978 75 Q CA 1.711 57.565 55.803 0.085 0.000 0.844 75 Q CB -0.872 27.940 28.738 0.123 0.000 0.898 75 Q HN 0.405 nan 8.270 nan 0.000 0.426 76 F N 0.017 119.964 119.950 -0.005 0.000 2.102 76 F HA -0.127 4.400 4.527 -0.000 0.000 0.298 76 F C 1.693 177.504 175.800 0.018 0.000 1.105 76 F CA 1.477 59.478 58.000 0.002 0.000 1.239 76 F CB -0.368 38.623 39.000 -0.015 0.000 0.991 76 F HN 0.120 nan 8.300 nan 0.000 0.474 77 I N -0.295 120.172 120.570 -0.172 0.000 2.208 77 I HA -0.319 3.851 4.170 -0.000 0.000 0.245 77 I C 2.314 178.307 176.117 -0.206 0.000 1.097 77 I CA 1.275 62.433 61.300 -0.238 0.000 1.363 77 I CB -0.693 37.328 38.000 0.035 0.000 1.051 77 I HN 0.073 nan 8.210 nan 0.000 0.413 78 V N 1.067 120.938 119.914 -0.072 0.000 2.307 78 V HA -0.252 3.868 4.120 -0.000 0.000 0.245 78 V C 2.151 178.192 176.094 -0.087 0.000 1.045 78 V CA 1.963 64.249 62.300 -0.023 0.000 1.024 78 V CB -0.756 31.122 31.823 0.092 0.000 0.651 78 V HN 0.438 nan 8.190 nan 0.000 0.449 79 N N 0.500 119.129 118.700 -0.119 0.000 2.166 79 N HA -0.160 4.580 4.740 -0.000 0.000 0.186 79 N C 1.713 177.101 175.510 -0.204 0.000 1.019 79 N CA 1.389 54.367 53.050 -0.120 0.000 0.856 79 N CB -0.666 37.782 38.487 -0.066 0.000 0.993 79 N HN 0.525 nan 8.380 nan 0.000 0.426 80 N N 0.260 118.702 118.700 -0.430 0.000 2.515 80 N HA -0.072 4.668 4.740 -0.000 0.000 0.185 80 N C 0.524 175.896 175.510 -0.231 0.000 1.109 80 N CA 0.716 53.512 53.050 -0.423 0.000 0.903 80 N CB 0.208 38.165 38.487 -0.884 0.000 0.969 80 N HN 0.264 nan 8.380 nan 0.000 0.450 81 G N -0.175 108.516 108.800 -0.182 0.000 2.143 81 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.248 81 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.248 81 G C 0.301 175.148 174.900 -0.089 0.000 0.991 81 G CA 0.418 45.458 45.100 -0.101 0.000 0.689 81 G HN 0.816 nan 8.290 nan 0.000 0.522 82 G N -1.457 107.266 108.800 -0.129 0.000 2.369 82 G HA2 0.478 4.438 3.960 -0.000 0.000 0.307 82 G HA3 0.478 4.438 3.960 -0.000 0.000 0.307 82 G C -1.116 173.735 174.900 -0.081 0.000 1.327 82 G CA -0.151 44.903 45.100 -0.077 0.000 0.963 82 G HN 1.459 nan 8.290 nan 0.000 0.590 83 I N 0.173 120.735 120.570 -0.014 0.000 2.608 83 I HA 0.475 4.645 4.170 -0.000 0.000 0.295 83 I C 0.114 176.253 176.117 0.037 0.000 1.049 83 I CA -1.118 60.200 61.300 0.030 0.000 1.063 83 I CB 1.715 39.739 38.000 0.039 0.000 1.248 83 I HN 0.660 nan 8.210 nan 0.000 0.424 84 N N 3.266 122.003 118.700 0.060 0.000 2.371 84 N HA 0.120 4.860 4.740 -0.000 0.000 0.243 84 N C -0.339 175.203 175.510 0.054 0.000 1.287 84 N CA -0.019 53.081 53.050 0.083 0.000 0.911 84 N CB 0.874 39.465 38.487 0.174 0.000 1.142 84 N HN 0.686 nan 8.380 nan 0.000 0.451 85 S N -0.129 115.609 115.700 0.064 0.000 2.617 85 S HA 0.055 4.525 4.470 -0.000 0.000 0.269 85 S C 1.039 175.672 174.600 0.055 0.000 1.292 85 S CA -0.528 57.699 58.200 0.044 0.000 1.010 85 S CB 1.702 64.928 63.200 0.043 0.000 0.944 85 S HN 0.648 nan 8.310 nan 0.000 0.536 86 E N 1.074 121.292 120.200 0.031 0.000 2.118 86 E HA -0.229 4.121 4.350 -0.000 0.000 0.195 86 E C 1.987 178.628 176.600 0.069 0.000 0.992 86 E CA 2.059 58.480 56.400 0.035 0.000 0.804 86 E CB -0.302 29.406 29.700 0.013 0.000 0.741 86 E HN 0.879 nan 8.360 nan 0.000 0.458 87 E N -0.562 119.672 120.200 0.058 0.000 2.072 87 E HA -0.185 4.165 4.350 -0.000 0.000 0.191 87 E C 1.956 178.591 176.600 0.059 0.000 0.985 87 E CA 1.804 58.237 56.400 0.055 0.000 0.801 87 E CB -0.653 29.071 29.700 0.041 0.000 0.750 87 E HN 0.360 nan 8.360 nan 0.000 0.452 88 T N -2.686 111.910 114.554 0.071 0.000 3.023 88 T HA -0.118 4.232 4.350 -0.000 0.000 0.266 88 T C 0.375 175.125 174.700 0.083 0.000 1.093 88 T CA 0.433 62.571 62.100 0.063 0.000 1.129 88 T CB -0.156 68.753 68.868 0.069 0.000 0.899 88 T HN 0.240 nan 8.240 nan 0.000 0.491 89 Y N 2.952 123.259 120.300 0.012 0.000 2.535 89 Y HA 0.403 4.953 4.550 -0.000 0.000 0.351 89 Y C -2.756 173.151 175.900 0.012 0.000 1.050 89 Y CA -3.662 54.443 58.100 0.009 0.000 1.168 89 Y CB 1.150 39.617 38.460 0.011 0.000 1.116 89 Y HN 0.070 nan 8.280 nan 0.000 0.654 90 P HA -0.071 nan 4.420 nan 0.000 0.269 90 P C -0.634 176.792 177.300 0.210 0.000 1.217 90 P CA 0.173 63.371 63.100 0.164 0.000 0.783 90 P CB 1.005 32.761 31.700 0.094 0.000 0.898 91 Y N 2.499 122.827 120.300 0.046 0.000 2.377 91 Y HA 0.089 4.639 4.550 -0.000 0.000 0.330 91 Y C 1.410 177.339 175.900 0.048 0.000 1.108 91 Y CA 0.055 58.174 58.100 0.031 0.000 1.308 91 Y CB 0.528 39.010 38.460 0.037 0.000 1.216 91 Y HN 0.208 nan 8.280 nan 0.000 0.518 92 R N 3.326 123.543 120.500 -0.471 0.000 2.279 92 R HA 0.233 4.573 4.340 -0.000 0.000 0.195 92 R C 1.171 177.125 176.300 -0.576 0.000 0.905 92 R CA 0.487 56.365 56.100 -0.370 0.000 1.044 92 R CB -0.323 29.860 30.300 -0.195 0.000 1.056 92 R HN 1.034 nan 8.270 nan 0.000 0.535 93 G N 2.285 110.376 108.800 -1.182 0.000 2.160 93 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.244 93 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.244 93 G C -0.216 174.510 174.900 -0.290 0.000 1.022 93 G CA 0.761 45.395 45.100 -0.777 0.000 0.741 93 G HN 0.453 nan 8.290 nan 0.000 0.508 94 Q N -0.878 118.774 119.800 -0.247 0.000 2.527 94 Q HA 0.489 4.829 4.340 -0.000 0.000 0.280 94 Q C -1.520 174.440 176.000 -0.066 0.000 0.977 94 Q CA -1.184 54.556 55.803 -0.105 0.000 0.837 94 Q CB 1.004 29.689 28.738 -0.087 0.000 1.454 94 Q HN 0.028 nan 8.270 nan 0.000 0.387 95 D N 0.607 120.996 120.400 -0.018 0.000 2.449 95 D HA 0.439 5.078 4.640 -0.000 0.000 0.236 95 D C 0.037 176.334 176.300 -0.004 0.000 1.149 95 D CA 1.279 55.281 54.000 0.004 0.000 0.878 95 D CB 1.077 41.890 40.800 0.021 0.000 1.198 95 D HN 0.726 nan 8.370 nan 0.000 0.446 96 G N -0.002 108.803 108.800 0.009 0.000 2.649 96 G HA2 0.489 4.449 3.960 -0.000 0.000 0.290 96 G HA3 0.489 4.449 3.960 -0.000 0.000 0.290 96 G C -1.073 173.843 174.900 0.026 0.000 1.426 96 G CA -0.790 44.320 45.100 0.016 0.000 0.794 96 G HN 0.307 nan 8.290 nan 0.000 0.483 97 I N 0.619 121.205 120.570 0.027 0.000 2.496 97 I HA 0.208 4.378 4.170 -0.000 0.000 0.285 97 I C 1.080 177.236 176.117 0.067 0.000 1.080 97 I CA -0.196 61.122 61.300 0.030 0.000 1.404 97 I CB 1.382 39.392 38.000 0.017 0.000 1.403 97 I HN 0.442 nan 8.210 nan 0.000 0.539 98 c N 7.695 126.329 118.600 0.057 0.000 2.693 98 c HA 0.021 4.591 4.570 -0.000 0.000 0.393 98 c C 0.801 174.969 174.090 0.130 0.000 1.348 98 c CA -0.409 55.977 56.329 0.095 0.000 1.508 98 c CB -1.843 40.686 42.510 0.032 0.000 2.295 98 c HN 0.705 nan 8.230 nan 0.000 0.605 99 N N 3.304 122.121 118.700 0.195 0.000 2.399 99 N HA 0.006 4.746 4.740 -0.000 0.000 0.259 99 N C 1.247 176.834 175.510 0.129 0.000 1.160 99 N CA 0.572 53.676 53.050 0.090 0.000 0.946 99 N CB 1.129 39.564 38.487 -0.086 0.000 1.156 99 N HN 0.918 nan 8.380 nan 0.000 0.489 100 S N 1.084 116.838 115.700 0.090 0.000 2.496 100 S HA -0.122 4.348 4.470 -0.000 0.000 0.224 100 S C 1.859 176.494 174.600 0.058 0.000 0.996 100 S CA 1.072 59.327 58.200 0.092 0.000 0.927 100 S CB -0.260 62.984 63.200 0.073 0.000 0.774 100 S HN 0.619 nan 8.310 nan 0.000 0.524 101 T N -0.462 114.108 114.554 0.026 0.000 2.951 101 T HA 0.085 4.435 4.350 -0.000 0.000 0.268 101 T C 1.506 176.204 174.700 -0.003 0.000 1.073 101 T CA 1.023 63.126 62.100 0.005 0.000 1.134 101 T CB -0.363 68.497 68.868 -0.013 0.000 0.884 101 T HN 0.249 nan 8.240 nan 0.000 0.479 102 V N 1.450 121.355 119.914 -0.015 0.000 3.647 102 V HA 0.310 4.430 4.120 -0.000 0.000 0.279 102 V C 0.814 176.947 176.094 0.066 0.000 1.314 102 V CA -0.445 61.838 62.300 -0.027 0.000 1.125 102 V CB -1.018 30.701 31.823 -0.174 0.000 0.907 102 V HN 0.616 nan 8.190 nan 0.000 0.434 103 N N 1.787 120.553 118.700 0.110 0.000 2.411 103 N HA 0.205 4.945 4.740 -0.000 0.000 0.265 103 N C -0.171 175.395 175.510 0.094 0.000 1.266 103 N CA 0.831 53.968 53.050 0.147 0.000 0.889 103 N CB 0.428 38.995 38.487 0.134 0.000 1.069 103 N HN 0.427 nan 8.380 nan 0.000 0.476 104 A N 4.882 127.761 122.820 0.098 0.000 3.200 104 A HA 0.260 4.580 4.320 -0.000 0.000 0.274 104 A C -2.652 174.966 177.584 0.057 0.000 1.220 104 A CA -0.930 51.144 52.037 0.062 0.000 0.904 104 A CB 0.643 19.675 19.000 0.053 0.000 1.415 104 A HN 0.514 nan 8.150 nan 0.000 0.630 105 P HA 0.047 nan 4.420 nan 0.000 0.262 105 P C 0.702 178.014 177.300 0.021 0.000 1.182 105 P CA 0.463 63.578 63.100 0.025 0.000 0.761 105 P CB 1.690 33.387 31.700 -0.005 0.000 0.795 106 V N 3.754 123.681 119.914 0.022 0.000 3.570 106 V HA 0.114 4.234 4.120 -0.000 0.000 0.257 106 V C 0.205 176.307 176.094 0.012 0.000 1.272 106 V CA 0.678 62.989 62.300 0.019 0.000 1.079 106 V CB 0.755 32.593 31.823 0.024 0.000 0.829 106 V HN 0.229 nan 8.190 nan 0.000 0.454 107 V N 1.852 121.773 119.914 0.011 0.000 2.588 107 V HA 0.700 4.820 4.120 -0.000 0.000 0.304 107 V C -0.355 175.741 176.094 0.004 0.000 1.042 107 V CA 0.180 62.485 62.300 0.008 0.000 0.877 107 V CB 1.894 33.724 31.823 0.012 0.000 0.996 107 V HN 0.528 nan 8.190 nan 0.000 0.425 108 S N 5.598 121.299 115.700 0.001 0.000 2.599 108 S HA 0.918 5.387 4.470 -0.000 0.000 0.294 108 S C -0.772 173.831 174.600 0.005 0.000 1.094 108 S CA -0.747 57.451 58.200 -0.004 0.000 0.931 108 S CB 2.224 65.416 63.200 -0.013 0.000 1.093 108 S HN 0.861 nan 8.310 nan 0.000 0.488 109 I N -1.473 119.104 120.570 0.011 0.000 2.934 109 I HA 0.588 4.757 4.170 -0.000 0.000 0.306 109 I C -0.486 175.641 176.117 0.017 0.000 1.110 109 I CA -1.022 60.288 61.300 0.018 0.000 1.019 109 I CB 2.064 40.086 38.000 0.036 0.000 1.227 109 I HN 0.517 nan 8.210 nan 0.000 0.434 110 D N 1.242 121.649 120.400 0.011 0.000 2.277 110 D HA 0.110 4.750 4.640 -0.000 0.000 0.209 110 D C 0.715 177.020 176.300 0.009 0.000 0.970 110 D CA 0.899 54.902 54.000 0.005 0.000 0.874 110 D CB 0.844 41.640 40.800 -0.007 0.000 0.982 110 D HN 0.566 nan 8.370 nan 0.000 0.504 111 S N -1.619 114.089 115.700 0.015 0.000 2.714 111 S HA 0.457 4.927 4.470 -0.000 0.000 0.280 111 S C -2.112 172.507 174.600 0.032 0.000 1.200 111 S CA -0.828 57.370 58.200 -0.003 0.000 0.900 111 S CB 0.632 63.756 63.200 -0.128 0.000 1.235 111 S HN 0.161 nan 8.310 nan 0.000 0.512 112 Y N -0.264 119.901 120.300 -0.226 0.000 2.592 112 Y HA 0.857 5.407 4.550 -0.000 0.000 0.334 112 Y C -1.161 174.495 175.900 -0.407 0.000 1.136 112 Y CA -0.830 57.015 58.100 -0.426 0.000 1.042 112 Y CB 0.753 38.873 38.460 -0.566 0.000 1.325 112 Y HN 0.623 nan 8.280 nan 0.000 0.457 113 E N 1.047 120.891 120.200 -0.593 0.000 2.393 113 E HA 0.399 4.749 4.350 -0.000 0.000 0.273 113 E C -1.554 174.698 176.600 -0.581 0.000 0.918 113 E CA -1.274 54.761 56.400 -0.608 0.000 0.773 113 E CB 2.430 31.759 29.700 -0.618 0.000 1.275 113 E HN 0.734 nan 8.360 nan 0.000 0.451 114 N N 0.219 118.770 118.700 -0.248 0.000 2.498 114 N HA 0.303 5.043 4.740 -0.000 0.000 0.287 114 N C -1.032 174.479 175.510 0.002 0.000 1.097 114 N CA -0.505 52.503 53.050 -0.070 0.000 0.973 114 N CB 1.455 39.950 38.487 0.014 0.000 1.153 114 N HN 0.034 nan 8.380 nan 0.000 0.472 115 V N 3.297 123.274 119.914 0.105 0.000 2.498 115 V HA 0.219 4.339 4.120 -0.000 0.000 0.279 115 V C -1.969 174.179 176.094 0.090 0.000 1.048 115 V CA -1.569 60.831 62.300 0.167 0.000 0.967 115 V CB 0.965 32.901 31.823 0.189 0.000 0.988 115 V HN 0.619 nan 8.190 nan 0.000 0.473 116 P HA 0.049 nan 4.420 nan 0.000 0.258 116 P C 0.169 177.501 177.300 0.054 0.000 1.187 116 P CA 0.313 63.450 63.100 0.063 0.000 0.767 116 P CB 0.197 31.935 31.700 0.063 0.000 0.770 117 S N 2.982 118.711 115.700 0.048 0.000 2.606 117 S HA 0.077 4.547 4.470 -0.000 0.000 0.257 117 S C 0.146 174.806 174.600 0.099 0.000 1.327 117 S CA -0.196 58.004 58.200 -0.000 0.000 0.984 117 S CB -0.360 62.803 63.200 -0.061 0.000 0.941 117 S HN 0.606 nan 8.310 nan 0.000 0.576 118 H N -0.815 118.229 119.070 -0.044 0.000 2.741 118 H HA -0.114 4.442 4.556 -0.000 0.000 0.305 118 H C -0.328 175.006 175.328 0.010 0.000 1.169 118 H CA 1.171 57.208 56.048 -0.018 0.000 1.144 118 H CB -1.962 27.785 29.762 -0.024 0.000 1.397 118 H HN 0.618 nan 8.280 nan 0.000 0.409 119 N N 0.243 118.991 118.700 0.080 0.000 2.699 119 N HA 0.045 4.785 4.740 -0.000 0.000 0.271 119 N C 0.442 176.010 175.510 0.096 0.000 1.216 119 N CA -0.293 52.808 53.050 0.085 0.000 0.844 119 N CB 1.023 39.556 38.487 0.077 0.000 1.462 119 N HN 0.405 nan 8.380 nan 0.000 0.555 120 E N 0.757 121.038 120.200 0.134 0.000 2.204 120 E HA -0.149 4.201 4.350 -0.000 0.000 0.195 120 E C 0.861 177.592 176.600 0.217 0.000 0.990 120 E CA 0.918 57.469 56.400 0.252 0.000 0.821 120 E CB 0.423 30.296 29.700 0.289 0.000 0.750 120 E HN 0.554 nan 8.360 nan 0.000 0.477 121 Q N 0.134 119.996 119.800 0.104 0.000 2.119 121 Q HA -0.054 4.286 4.340 -0.000 0.000 0.201 121 Q C 2.292 178.336 176.000 0.074 0.000 0.972 121 Q CA 0.910 56.745 55.803 0.053 0.000 0.847 121 Q CB -0.178 28.576 28.738 0.026 0.000 0.903 121 Q HN 0.117 nan 8.270 nan 0.000 0.433 122 S N 1.285 117.035 115.700 0.083 0.000 2.368 122 S HA -0.116 4.354 4.470 -0.000 0.000 0.224 122 S C 1.892 176.552 174.600 0.100 0.000 1.029 122 S CA 0.805 59.054 58.200 0.081 0.000 0.988 122 S CB -0.268 62.977 63.200 0.075 0.000 0.838 122 S HN 0.235 nan 8.310 nan 0.000 0.462 123 L N 2.014 123.304 121.223 0.111 0.000 2.083 123 L HA -0.077 4.263 4.340 -0.000 0.000 0.209 123 L C 2.346 179.341 176.870 0.207 0.000 1.083 123 L CA 1.810 56.699 54.840 0.081 0.000 0.752 123 L CB -0.827 41.183 42.059 -0.083 0.000 0.899 123 L HN 0.310 nan 8.230 nan 0.000 0.433 124 Q N -0.625 119.373 119.800 0.331 0.000 2.084 124 Q HA -0.260 4.079 4.340 -0.000 0.000 0.202 124 Q C 2.317 178.419 176.000 0.169 0.000 0.978 124 Q CA 1.694 57.624 55.803 0.212 0.000 0.844 124 Q CB -0.127 28.511 28.738 -0.168 0.000 0.898 124 Q HN 0.498 nan 8.270 nan 0.000 0.426 125 K N -0.268 120.202 120.400 0.117 0.000 2.057 125 K HA -0.147 4.173 4.320 -0.000 0.000 0.207 125 K C 1.877 178.537 176.600 0.100 0.000 1.049 125 K CA 1.138 57.486 56.287 0.102 0.000 0.931 125 K CB -0.115 32.424 32.500 0.065 0.000 0.714 125 K HN 0.257 nan 8.250 nan 0.000 0.440 126 A N 0.598 123.462 122.820 0.073 0.000 1.898 126 A HA -0.087 4.233 4.320 -0.000 0.000 0.216 126 A C 2.220 179.838 177.584 0.057 0.000 1.181 126 A CA 1.361 53.372 52.037 -0.045 0.000 0.620 126 A CB -0.514 18.454 19.000 -0.053 0.000 0.819 126 A HN 0.147 nan 8.150 nan 0.000 0.442 127 V N -0.031 120.025 119.914 0.236 0.000 2.515 127 V HA -0.205 3.915 4.120 -0.000 0.000 0.250 127 V C 2.909 179.335 176.094 0.553 0.000 1.058 127 V CA 1.642 64.192 62.300 0.416 0.000 1.064 127 V CB -1.083 31.102 31.823 0.604 0.000 0.675 127 V HN 0.593 nan 8.190 nan 0.000 0.461 128 A N 0.128 123.227 122.820 0.465 0.000 2.121 128 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 128 A C 1.938 179.769 177.584 0.412 0.000 1.154 128 A CA 2.043 54.304 52.037 0.373 0.000 0.679 128 A CB -0.565 18.614 19.000 0.299 0.000 0.795 128 A HN 0.679 nan 8.150 nan 0.000 0.458 129 N N -1.253 117.655 118.700 0.347 0.000 2.414 129 N HA 0.119 4.859 4.740 -0.000 0.000 0.177 129 N C 0.213 175.786 175.510 0.106 0.000 1.062 129 N CA 0.685 53.885 53.050 0.250 0.000 0.890 129 N CB 0.288 38.786 38.487 0.018 0.000 1.070 129 N HN 0.764 nan 8.380 nan 0.000 0.454 130 Q N -1.306 118.497 119.800 0.006 0.000 2.848 130 Q HA 0.331 4.671 4.340 -0.000 0.000 0.288 130 Q C -3.345 172.490 176.000 -0.276 0.000 0.907 130 Q CA -1.639 53.840 55.803 -0.539 0.000 0.792 130 Q CB 1.313 29.806 28.738 -0.407 0.000 1.534 130 Q HN -0.232 nan 8.270 nan 0.000 0.419 131 P HA 0.145 nan 4.420 nan 0.000 0.268 131 P C -0.904 176.431 177.300 0.057 0.000 1.205 131 P CA -0.122 62.967 63.100 -0.018 0.000 0.771 131 P CB 0.694 32.381 31.700 -0.021 0.000 0.858 132 V N 2.702 122.695 119.914 0.133 0.000 2.540 132 V HA 0.265 4.385 4.120 -0.000 0.000 0.302 132 V C 0.234 176.423 176.094 0.158 0.000 1.035 132 V CA -0.504 61.892 62.300 0.161 0.000 0.873 132 V CB 1.900 33.809 31.823 0.142 0.000 0.992 132 V HN 0.424 nan 8.190 nan 0.000 0.428 133 S N 3.373 119.206 115.700 0.221 0.000 2.528 133 S HA 0.613 5.083 4.470 -0.000 0.000 0.277 133 S C -0.129 174.561 174.600 0.150 0.000 1.297 133 S CA -0.401 57.914 58.200 0.191 0.000 1.052 133 S CB 1.110 64.486 63.200 0.293 0.000 0.917 133 S HN 0.927 nan 8.310 nan 0.000 0.492 134 V N 0.716 120.677 119.914 0.078 0.000 3.159 134 V HA 0.928 5.048 4.120 -0.000 0.000 0.308 134 V C -0.357 175.758 176.094 0.035 0.000 1.190 134 V CA -1.092 61.246 62.300 0.064 0.000 1.037 134 V CB 1.757 33.571 31.823 -0.015 0.000 1.060 134 V HN 0.797 nan 8.190 nan 0.000 0.437 135 T N 0.431 115.033 114.554 0.080 0.000 2.856 135 T HA 0.856 5.206 4.350 -0.000 0.000 0.283 135 T C -0.588 174.131 174.700 0.031 0.000 1.008 135 T CA -0.625 61.500 62.100 0.041 0.000 0.997 135 T CB 1.551 70.502 68.868 0.139 0.000 0.992 135 T HN 0.890 nan 8.240 nan 0.000 0.454 136 M N 1.628 121.213 119.600 -0.025 0.000 2.618 136 M HA 0.377 4.857 4.480 -0.000 0.000 0.281 136 M C -1.449 174.778 176.300 -0.121 0.000 1.267 136 M CA -0.819 54.453 55.300 -0.046 0.000 0.845 136 M CB 2.612 35.183 32.600 -0.049 0.000 1.732 136 M HN 0.750 nan 8.290 nan 0.000 0.461 137 D N 1.094 121.418 120.400 -0.126 0.000 2.393 137 D HA 0.486 5.126 4.640 -0.000 0.000 0.232 137 D C -0.150 175.903 176.300 -0.411 0.000 1.192 137 D CA 0.102 54.010 54.000 -0.153 0.000 0.882 137 D CB 0.900 41.684 40.800 -0.027 0.000 1.038 137 D HN 0.639 nan 8.370 nan 0.000 0.499 138 A N 3.297 125.787 122.820 -0.550 0.000 2.574 138 A HA 0.507 4.826 4.320 -0.000 0.000 0.283 138 A C 1.419 178.837 177.584 -0.275 0.000 1.270 138 A CA 0.119 51.604 52.037 -0.919 0.000 0.945 138 A CB 0.269 18.480 19.000 -1.315 0.000 1.127 138 A HN 0.572 nan 8.150 nan 0.000 0.522 139 A N -0.302 122.438 122.820 -0.133 0.000 2.123 139 A HA 0.460 4.780 4.320 -0.000 0.000 0.214 139 A C 1.409 179.016 177.584 0.039 0.000 1.152 139 A CA 0.800 52.818 52.037 -0.031 0.000 0.728 139 A CB -0.346 18.641 19.000 -0.022 0.000 0.814 139 A HN 0.706 nan 8.150 nan 0.000 0.464 140 G N -0.831 108.020 108.800 0.085 0.000 2.507 140 G HA2 0.365 4.325 3.960 -0.000 0.000 0.271 140 G HA3 0.365 4.325 3.960 -0.000 0.000 0.271 140 G C 0.861 175.891 174.900 0.218 0.000 1.189 140 G CA 0.036 45.228 45.100 0.155 0.000 0.859 140 G HN 0.486 nan 8.290 nan 0.000 0.542 141 R N 0.061 120.676 120.500 0.191 0.000 2.081 141 R HA -0.094 4.246 4.340 -0.000 0.000 0.235 141 R C 1.231 177.694 176.300 0.271 0.000 1.131 141 R CA 1.858 58.076 56.100 0.196 0.000 0.960 141 R CB -0.446 29.938 30.300 0.140 0.000 0.856 141 R HN 0.448 nan 8.270 nan 0.000 0.436 142 D N 0.318 120.912 120.400 0.324 0.000 2.092 142 D HA -0.185 4.455 4.640 -0.000 0.000 0.193 142 D C 1.592 178.203 176.300 0.519 0.000 0.994 142 D CA 1.394 55.664 54.000 0.450 0.000 0.828 142 D CB -0.427 40.685 40.800 0.522 0.000 0.963 142 D HN 0.222 nan 8.370 nan 0.000 0.450 143 F N 1.477 121.579 119.950 0.254 0.000 2.075 143 F HA -0.169 4.358 4.527 -0.000 0.000 0.297 143 F C 2.384 178.351 175.800 0.279 0.000 1.113 143 F CA 1.535 59.468 58.000 -0.112 0.000 1.218 143 F CB -0.287 38.647 39.000 -0.110 0.000 0.984 143 F HN -0.054 nan 8.300 nan 0.000 0.472 144 Q N -0.115 120.098 119.800 0.688 0.000 2.226 144 Q HA -0.134 4.206 4.340 -0.000 0.000 0.204 144 Q C 1.984 178.349 176.000 0.609 0.000 0.975 144 Q CA 1.282 57.527 55.803 0.737 0.000 0.866 144 Q CB -0.213 28.755 28.738 0.382 0.000 0.915 144 Q HN 0.464 nan 8.270 nan 0.000 0.440 145 L N 0.154 121.592 121.223 0.358 0.000 2.592 145 L HA 0.102 4.442 4.340 -0.000 0.000 0.227 145 L C 0.373 177.291 176.870 0.080 0.000 1.127 145 L CA -0.516 54.443 54.840 0.197 0.000 0.884 145 L CB -0.069 42.080 42.059 0.151 0.000 1.065 145 L HN 0.219 nan 8.230 nan 0.000 0.457 146 Y N 1.461 121.711 120.300 -0.083 0.000 2.610 146 Y HA -0.078 4.472 4.550 -0.000 0.000 0.332 146 Y C 1.290 176.894 175.900 -0.493 0.000 1.201 146 Y CA 0.342 58.273 58.100 -0.282 0.000 1.465 146 Y CB 0.548 38.698 38.460 -0.517 0.000 1.283 146 Y HN 0.107 nan 8.280 nan 0.000 0.563 147 R N 2.335 122.178 120.500 -1.096 0.000 2.215 147 R HA 0.352 4.692 4.340 -0.000 0.000 0.190 147 R C -0.701 174.935 176.300 -1.106 0.000 0.968 147 R CA 0.755 56.301 56.100 -0.924 0.000 1.122 147 R CB 0.024 30.046 30.300 -0.463 0.000 1.151 147 R HN 0.682 nan 8.270 nan 0.000 0.582 148 S N -1.563 113.491 115.700 -1.076 0.000 2.636 148 S HA 0.712 5.181 4.470 -0.000 0.000 0.268 148 S C -0.053 174.378 174.600 -0.282 0.000 1.159 148 S CA -0.507 57.318 58.200 -0.624 0.000 0.815 148 S CB 1.080 64.085 63.200 -0.324 0.000 1.130 148 S HN 1.000 nan 8.310 nan 0.000 0.471 149 G N 0.296 109.051 108.800 -0.076 0.000 2.698 149 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.225 149 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.225 149 G C -0.820 174.155 174.900 0.125 0.000 1.345 149 G CA -0.431 44.671 45.100 0.004 0.000 0.871 149 G HN 1.288 nan 8.290 nan 0.000 0.540 150 I N 0.549 121.160 120.570 0.069 0.000 2.337 150 I HA 0.309 4.479 4.170 -0.000 0.000 0.291 150 I C 0.544 176.775 176.117 0.189 0.000 1.046 150 I CA -0.390 60.965 61.300 0.092 0.000 1.324 150 I CB 0.841 38.888 38.000 0.078 0.000 1.409 150 I HN 0.450 nan 8.210 nan 0.000 0.494 151 F N 6.896 126.866 119.950 0.033 0.000 2.533 151 F HA 0.074 4.600 4.527 -0.000 0.000 0.378 151 F C 1.262 177.101 175.800 0.065 0.000 1.070 151 F CA 0.013 58.022 58.000 0.015 0.000 1.172 151 F CB 0.532 39.398 39.000 -0.224 0.000 1.085 151 F HN 0.554 nan 8.300 nan 0.000 0.552 152 T N 2.106 116.354 114.554 -0.509 0.000 3.170 152 T HA 0.372 4.721 4.350 -0.000 0.000 0.288 152 T C 0.863 175.202 174.700 -0.602 0.000 0.992 152 T CA 0.039 61.893 62.100 -0.410 0.000 0.909 152 T CB -0.578 68.196 68.868 -0.157 0.000 1.133 152 T HN 0.680 nan 8.240 nan 0.000 0.530 153 G N 1.274 109.331 108.800 -1.237 0.000 2.647 153 G HA2 0.381 4.341 3.960 -0.000 0.000 0.271 153 G HA3 0.381 4.341 3.960 -0.000 0.000 0.271 153 G C -0.235 174.451 174.900 -0.357 0.000 1.300 153 G CA -0.464 44.204 45.100 -0.720 0.000 0.997 153 G HN 0.396 nan 8.290 nan 0.000 0.533 154 S N -1.364 114.329 115.700 -0.010 0.000 2.523 154 S HA 0.486 4.955 4.470 -0.000 0.000 0.275 154 S C 0.001 174.744 174.600 0.239 0.000 1.281 154 S CA -0.125 58.132 58.200 0.095 0.000 1.050 154 S CB -0.869 62.386 63.200 0.092 0.000 0.937 154 S HN 1.395 nan 8.310 nan 0.000 0.492 155 c N 3.414 122.142 118.600 0.214 0.000 3.302 155 c HA 0.567 5.137 4.570 -0.000 0.000 0.347 155 c C -0.271 173.914 174.090 0.158 0.000 1.218 155 c CA -1.253 55.220 56.329 0.240 0.000 1.234 155 c CB 0.058 42.804 42.510 0.394 0.000 1.551 155 c HN 0.906 nan 8.230 nan 0.000 0.501 156 N N -0.213 118.558 118.700 0.119 0.000 2.531 156 N HA 0.624 5.364 4.740 -0.000 0.000 0.301 156 N C 0.871 176.433 175.510 0.086 0.000 1.310 156 N CA -0.267 52.837 53.050 0.091 0.000 0.949 156 N CB 0.638 39.169 38.487 0.073 0.000 1.111 156 N HN 0.886 nan 8.380 nan 0.000 0.565 157 I N -2.520 118.095 120.570 0.075 0.000 4.025 157 I HA 0.349 4.519 4.170 -0.000 0.000 0.336 157 I C -0.437 175.731 176.117 0.084 0.000 1.390 157 I CA -0.353 60.990 61.300 0.071 0.000 1.099 157 I CB 0.490 38.528 38.000 0.063 0.000 1.049 157 I HN 0.038 nan 8.210 nan 0.000 0.394 158 S N 2.729 118.476 115.700 0.078 0.000 2.552 158 S HA 0.355 4.825 4.470 -0.000 0.000 0.289 158 S C 0.731 175.382 174.600 0.085 0.000 1.304 158 S CA -0.016 58.239 58.200 0.091 0.000 1.063 158 S CB 1.042 64.276 63.200 0.057 0.000 0.848 158 S HN 0.518 nan 8.310 nan 0.000 0.499 159 A N 3.349 126.255 122.820 0.144 0.000 3.004 159 A HA 0.236 4.556 4.320 -0.000 0.000 0.286 159 A C 1.111 178.646 177.584 -0.082 0.000 1.632 159 A CA -0.772 51.321 52.037 0.094 0.000 1.339 159 A CB -0.837 18.333 19.000 0.283 0.000 1.136 159 A HN 0.929 nan 8.150 nan 0.000 0.577 160 N N 0.332 118.990 118.700 -0.071 0.000 2.184 160 N HA 0.078 4.818 4.740 -0.000 0.000 0.206 160 N C -0.265 175.223 175.510 -0.036 0.000 1.151 160 N CA -0.173 52.824 53.050 -0.088 0.000 0.878 160 N CB 0.324 38.781 38.487 -0.050 0.000 1.014 160 N HN 0.611 nan 8.380 nan 0.000 0.512 161 H N 0.610 119.560 119.070 -0.200 0.000 2.954 161 H HA 0.596 5.152 4.556 -0.000 0.000 0.361 161 H C -1.676 173.536 175.328 -0.193 0.000 1.122 161 H CA -0.468 55.459 56.048 -0.200 0.000 1.217 161 H CB 2.097 31.697 29.762 -0.270 0.000 1.776 161 H HN 0.215 nan 8.280 nan 0.000 0.533 162 A N 4.379 126.807 122.820 -0.654 0.000 2.304 162 A HA 0.720 5.040 4.320 -0.000 0.000 0.323 162 A C -1.376 175.910 177.584 -0.498 0.000 1.195 162 A CA -0.360 51.427 52.037 -0.418 0.000 0.826 162 A CB 0.349 19.203 19.000 -0.245 0.000 1.184 162 A HN 0.486 nan 8.150 nan 0.000 0.496 163 L N 0.307 121.381 121.223 -0.248 0.000 2.251 163 L HA 0.736 5.076 4.340 -0.000 0.000 0.244 163 L C -0.157 176.680 176.870 -0.056 0.000 1.095 163 L CA -0.431 54.302 54.840 -0.177 0.000 0.910 163 L CB 2.159 44.152 42.059 -0.111 0.000 1.516 163 L HN 0.567 nan 8.230 nan 0.000 0.429 164 T N 0.201 114.750 114.554 -0.008 0.000 2.890 164 T HA 0.479 4.829 4.350 -0.000 0.000 0.295 164 T C -0.814 173.962 174.700 0.127 0.000 0.993 164 T CA -0.445 61.693 62.100 0.064 0.000 0.979 164 T CB 1.430 70.341 68.868 0.072 0.000 0.967 164 T HN 0.205 nan 8.240 nan 0.000 0.441 165 V N 4.414 124.408 119.914 0.133 0.000 2.439 165 V HA 0.101 4.221 4.120 -0.000 0.000 0.271 165 V C 1.413 177.684 176.094 0.295 0.000 1.040 165 V CA -0.024 62.400 62.300 0.208 0.000 1.002 165 V CB 0.736 32.630 31.823 0.119 0.000 1.000 165 V HN 0.874 nan 8.190 nan 0.000 0.477 166 V N 2.092 122.224 119.914 0.363 0.000 3.483 166 V HA 0.814 4.934 4.120 -0.000 0.000 0.301 166 V C 0.686 177.042 176.094 0.436 0.000 1.389 166 V CA 0.631 63.183 62.300 0.421 0.000 1.101 166 V CB -0.372 31.686 31.823 0.391 0.000 0.971 166 V HN 1.068 nan 8.190 nan 0.000 0.434 167 G N -0.024 109.017 108.800 0.401 0.000 2.327 167 G HA2 0.483 4.442 3.960 -0.000 0.000 0.291 167 G HA3 0.483 4.442 3.960 -0.000 0.000 0.291 167 G C -1.548 173.572 174.900 0.366 0.000 1.290 167 G CA -0.083 45.148 45.100 0.219 0.000 0.857 167 G HN 1.232 nan 8.290 nan 0.000 0.520 168 Y N -2.347 118.010 120.300 0.095 0.000 2.641 168 Y HA 0.862 5.412 4.550 -0.000 0.000 0.333 168 Y C 0.157 175.829 175.900 -0.380 0.000 1.174 168 Y CA -0.517 57.519 58.100 -0.108 0.000 1.057 168 Y CB 1.069 39.382 38.460 -0.245 0.000 1.322 168 Y HN 1.932 nan 8.280 nan 0.000 0.457 169 G N -0.072 108.284 108.800 -0.739 0.000 2.570 169 G HA2 0.594 4.554 3.960 -0.000 0.000 0.310 169 G HA3 0.594 4.554 3.960 -0.000 0.000 0.310 169 G C -1.763 172.388 174.900 -1.248 0.000 1.266 169 G CA -0.650 43.941 45.100 -0.848 0.000 0.825 169 G HN 0.782 nan 8.290 nan 0.000 0.483 170 T N 0.002 114.173 114.554 -0.638 0.000 2.916 170 T HA 0.688 5.038 4.350 -0.000 0.000 0.305 170 T C -1.329 173.471 174.700 0.168 0.000 1.119 170 T CA -0.510 61.442 62.100 -0.247 0.000 1.008 170 T CB 2.314 71.094 68.868 -0.148 0.000 1.129 170 T HN 0.743 nan 8.240 nan 0.000 0.480 171 E N 1.825 122.185 120.200 0.267 0.000 2.347 171 E HA 0.336 4.686 4.350 -0.000 0.000 0.285 171 E C -0.863 175.812 176.600 0.124 0.000 0.925 171 E CA -0.668 55.862 56.400 0.217 0.000 0.779 171 E CB 0.713 30.570 29.700 0.263 0.000 1.233 171 E HN 0.566 nan 8.360 nan 0.000 0.414 172 N N 3.690 122.431 118.700 0.069 0.000 2.727 172 N HA -0.227 4.513 4.740 -0.000 0.000 0.249 172 N C -0.484 175.047 175.510 0.036 0.000 1.048 172 N CA 1.698 54.773 53.050 0.042 0.000 0.714 172 N CB -1.172 37.337 38.487 0.037 0.000 0.959 172 N HN 0.955 nan 8.380 nan 0.000 0.544 173 D N -1.504 118.914 120.400 0.029 0.000 3.012 173 D HA -0.213 4.427 4.640 -0.000 0.000 0.222 173 D C -0.328 175.980 176.300 0.013 0.000 1.167 173 D CA 1.677 55.684 54.000 0.011 0.000 0.854 173 D CB -0.431 40.372 40.800 0.005 0.000 1.107 173 D HN 0.653 nan 8.370 nan 0.000 0.421 174 K N 0.627 121.053 120.400 0.042 0.000 2.426 174 K HA 0.284 4.604 4.320 -0.000 0.000 0.254 174 K C -0.969 175.668 176.600 0.062 0.000 0.936 174 K CA -0.833 55.485 56.287 0.052 0.000 0.801 174 K CB 0.955 33.505 32.500 0.084 0.000 1.139 174 K HN -0.063 nan 8.250 nan 0.000 0.424 175 D N 3.386 123.761 120.400 -0.042 0.000 2.339 175 D HA 0.294 4.934 4.640 -0.000 0.000 0.245 175 D C -0.213 176.029 176.300 -0.096 0.000 1.115 175 D CA 0.348 54.228 54.000 -0.201 0.000 0.917 175 D CB 0.535 41.164 40.800 -0.286 0.000 1.192 175 D HN 0.351 nan 8.370 nan 0.000 0.428 176 F N -2.014 117.830 119.950 -0.176 0.000 2.686 176 F HA 0.654 5.181 4.527 -0.000 0.000 0.311 176 F C -1.809 173.907 175.800 -0.140 0.000 1.128 176 F CA -1.586 56.345 58.000 -0.116 0.000 0.946 176 F CB 0.791 39.806 39.000 0.023 0.000 1.336 176 F HN 0.193 nan 8.300 nan 0.000 0.457 177 W N 2.068 123.634 121.300 0.443 0.000 2.606 177 W HA 0.739 5.399 4.660 -0.000 0.000 0.332 177 W C -0.845 175.923 176.519 0.415 0.000 1.052 177 W CA -0.839 56.722 57.345 0.360 0.000 1.223 177 W CB 1.921 31.528 29.460 0.246 0.000 1.383 177 W HN 0.367 nan 8.180 nan 0.000 0.524 178 I N 4.344 125.294 120.570 0.632 0.000 2.287 178 I HA 0.191 4.361 4.170 -0.000 0.000 0.290 178 I C -0.459 175.915 176.117 0.428 0.000 1.069 178 I CA -0.706 60.861 61.300 0.446 0.000 1.237 178 I CB 0.064 38.259 38.000 0.325 0.000 1.418 178 I HN -0.008 nan 8.210 nan 0.000 0.481 179 V N 6.435 126.582 119.914 0.388 0.000 2.398 179 V HA 0.287 4.407 4.120 -0.000 0.000 0.286 179 V C 0.217 176.496 176.094 0.308 0.000 1.026 179 V CA -0.919 61.567 62.300 0.309 0.000 0.868 179 V CB 1.588 33.535 31.823 0.206 0.000 0.982 179 V HN 0.620 nan 8.190 nan 0.000 0.443 180 K N 4.046 124.565 120.400 0.197 0.000 2.276 180 K HA 0.291 4.610 4.320 -0.000 0.000 0.285 180 K C -0.327 176.145 176.600 -0.212 0.000 1.062 180 K CA -0.346 55.842 56.287 -0.164 0.000 0.918 180 K CB 0.578 33.032 32.500 -0.076 0.000 1.055 180 K HN 0.722 nan 8.250 nan 0.000 0.477 181 N N 0.871 119.381 118.700 -0.317 0.000 2.485 181 N HA 0.190 4.930 4.740 -0.000 0.000 0.280 181 N C -0.775 174.482 175.510 -0.422 0.000 1.205 181 N CA -0.524 52.273 53.050 -0.421 0.000 0.959 181 N CB 1.638 39.739 38.487 -0.644 0.000 1.206 181 N HN 0.549 nan 8.380 nan 0.000 0.545 182 S N 0.113 115.497 115.700 -0.528 0.000 2.525 182 S HA 0.268 4.738 4.470 -0.000 0.000 0.242 182 S C -0.358 174.075 174.600 -0.278 0.000 1.164 182 S CA -0.674 57.237 58.200 -0.482 0.000 1.154 182 S CB -0.501 62.235 63.200 -0.773 0.000 0.875 182 S HN 0.530 nan 8.310 nan 0.000 0.482 183 W N 2.034 123.128 121.300 -0.342 0.000 2.926 183 W HA 0.595 5.255 4.660 -0.000 0.000 0.419 183 W C 1.093 177.537 176.519 -0.125 0.000 0.993 183 W CA -0.450 56.718 57.345 -0.295 0.000 2.025 183 W CB -0.394 28.782 29.460 -0.473 0.000 1.152 183 W HN 0.760 nan 8.180 nan 0.000 0.659 184 G N 0.761 109.608 108.800 0.078 0.000 2.712 184 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.683 184 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.683 184 G C 0.614 175.596 174.900 0.136 0.000 1.320 184 G CA -0.402 44.750 45.100 0.086 0.000 0.847 184 G HN 0.114 nan 8.290 nan 0.000 0.553 185 K N -0.030 120.437 120.400 0.113 0.000 2.366 185 K HA 0.017 4.337 4.320 -0.000 0.000 0.198 185 K C 1.914 178.598 176.600 0.140 0.000 1.044 185 K CA 0.940 57.302 56.287 0.125 0.000 0.973 185 K CB -0.056 32.503 32.500 0.098 0.000 0.767 185 K HN 0.367 nan 8.250 nan 0.000 0.475 186 N N -0.294 118.494 118.700 0.147 0.000 2.515 186 N HA -0.087 4.653 4.740 -0.000 0.000 0.185 186 N C -0.281 175.336 175.510 0.178 0.000 1.109 186 N CA 0.445 53.571 53.050 0.127 0.000 0.903 186 N CB 0.066 38.615 38.487 0.104 0.000 0.969 186 N HN 0.214 nan 8.380 nan 0.000 0.450 187 W N 1.286 122.631 121.300 0.075 0.000 2.438 187 W HA 0.502 5.161 4.660 -0.000 0.000 0.324 187 W C 1.109 177.686 176.519 0.095 0.000 1.119 187 W CA 0.331 57.743 57.345 0.112 0.000 1.221 187 W CB 0.584 30.186 29.460 0.237 0.000 1.253 187 W HN 0.252 nan 8.180 nan 0.000 0.555 188 G N 3.536 111.775 108.800 -0.936 0.000 2.581 188 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.291 188 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.291 188 G C -0.286 174.419 174.900 -0.325 0.000 1.277 188 G CA 0.241 44.822 45.100 -0.865 0.000 0.959 188 G HN 0.696 nan 8.290 nan 0.000 0.554 189 E N 1.132 121.279 120.200 -0.089 0.000 1.856 189 E HA 0.449 4.799 4.350 -0.000 0.000 0.263 189 E C 0.516 177.205 176.600 0.149 0.000 1.137 189 E CA 0.542 56.944 56.400 0.003 0.000 1.007 189 E CB -0.100 29.627 29.700 0.044 0.000 1.117 189 E HN 0.774 nan 8.360 nan 0.000 0.438 190 S N 1.856 117.621 115.700 0.109 0.000 3.641 190 S HA -0.220 4.250 4.470 -0.000 0.000 0.346 190 S C 1.062 175.816 174.600 0.257 0.000 1.074 190 S CA 0.574 58.877 58.200 0.173 0.000 1.026 190 S CB -1.392 61.913 63.200 0.176 0.000 0.908 190 S HN 1.031 nan 8.310 nan 0.000 0.479 191 G N -1.640 107.305 108.800 0.241 0.000 2.176 191 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.232 191 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.232 191 G C -0.204 174.751 174.900 0.091 0.000 0.986 191 G CA 0.238 45.453 45.100 0.192 0.000 0.643 191 G HN 0.686 nan 8.290 nan 0.000 0.522 192 Y N -0.573 119.867 120.300 0.234 0.000 2.528 192 Y HA 0.788 5.338 4.550 -0.000 0.000 0.335 192 Y C 0.341 176.351 175.900 0.184 0.000 1.093 192 Y CA -0.972 57.251 58.100 0.206 0.000 1.134 192 Y CB 1.843 40.381 38.460 0.129 0.000 1.253 192 Y HN 0.266 nan 8.280 nan 0.000 0.478 193 I N 1.657 122.385 120.570 0.264 0.000 2.534 193 I HA 0.468 4.638 4.170 -0.000 0.000 0.288 193 I C -1.173 174.909 176.117 -0.058 0.000 1.077 193 I CA -0.731 60.480 61.300 -0.148 0.000 1.051 193 I CB 1.056 38.749 38.000 -0.512 0.000 1.234 193 I HN 0.578 nan 8.210 nan 0.000 0.425 194 R N 6.418 126.872 120.500 -0.078 0.000 2.287 194 R HA 0.578 4.918 4.340 -0.000 0.000 0.327 194 R C -0.287 176.069 176.300 0.093 0.000 1.109 194 R CA -0.414 55.701 56.100 0.025 0.000 1.013 194 R CB 1.079 31.228 30.300 -0.251 0.000 1.126 194 R HN 0.688 nan 8.270 nan 0.000 0.503 195 A N 2.672 125.636 122.820 0.240 0.000 2.354 195 A HA 0.107 4.427 4.320 -0.000 0.000 0.269 195 A C 0.101 177.926 177.584 0.401 0.000 1.109 195 A CA -0.500 51.745 52.037 0.348 0.000 0.800 195 A CB 0.451 19.693 19.000 0.404 0.000 1.045 195 A HN 0.732 nan 8.150 nan 0.000 0.489 196 E N 0.778 121.165 120.200 0.311 0.000 2.452 196 E HA 0.146 4.496 4.350 -0.000 0.000 0.261 196 E C 0.259 176.986 176.600 0.211 0.000 0.987 196 E CA 0.191 56.723 56.400 0.220 0.000 0.926 196 E CB 0.403 30.182 29.700 0.132 0.000 0.934 196 E HN 0.587 nan 8.360 nan 0.000 0.452 197 R N 3.044 123.543 120.500 -0.001 0.000 2.832 197 R HA 0.227 4.567 4.340 -0.000 0.000 0.271 197 R C -0.652 175.578 176.300 -0.118 0.000 0.996 197 R CA -0.461 55.504 56.100 -0.226 0.000 0.977 197 R CB 0.847 30.577 30.300 -0.951 0.000 1.168 197 R HN 0.704 nan 8.270 nan 0.000 0.482 198 N N 1.482 120.152 118.700 -0.050 0.000 2.746 198 N HA -0.180 4.560 4.740 -0.000 0.000 0.250 198 N C -0.327 175.193 175.510 0.017 0.000 1.055 198 N CA 1.370 54.405 53.050 -0.026 0.000 0.699 198 N CB -1.456 36.969 38.487 -0.103 0.000 0.919 198 N HN 0.586 nan 8.380 nan 0.000 0.548 199 I N -2.892 117.719 120.570 0.068 0.000 3.502 199 I HA 0.337 4.507 4.170 -0.000 0.000 0.302 199 I C 1.648 177.798 176.117 0.056 0.000 1.170 199 I CA -0.745 60.592 61.300 0.062 0.000 0.953 199 I CB 0.656 38.709 38.000 0.087 0.000 1.475 199 I HN -0.185 nan 8.210 nan 0.000 0.657 200 E N 0.865 121.094 120.200 0.048 0.000 2.031 200 E HA -0.105 4.245 4.350 -0.000 0.000 0.193 200 E C 0.524 177.156 176.600 0.054 0.000 0.994 200 E CA 1.059 57.484 56.400 0.043 0.000 0.800 200 E CB -0.221 29.500 29.700 0.035 0.000 0.752 200 E HN 0.552 nan 8.360 nan 0.000 0.447 201 N N 0.943 119.681 118.700 0.063 0.000 2.468 201 N HA -0.032 4.708 4.740 -0.000 0.000 0.265 201 N C -1.996 173.564 175.510 0.084 0.000 1.199 201 N CA -0.996 52.097 53.050 0.072 0.000 0.928 201 N CB 0.992 39.523 38.487 0.073 0.000 1.059 201 N HN -0.145 nan 8.380 nan 0.000 0.467 202 P HA -0.061 nan 4.420 nan 0.000 0.223 202 P C 0.266 177.623 177.300 0.095 0.000 1.144 202 P CA 0.990 64.159 63.100 0.117 0.000 0.783 202 P CB 0.322 32.111 31.700 0.149 0.000 0.771 203 D N -0.843 119.598 120.400 0.069 0.000 2.363 203 D HA 0.089 4.729 4.640 -0.000 0.000 0.220 203 D C 1.301 177.589 176.300 -0.019 0.000 0.994 203 D CA 0.967 54.938 54.000 -0.048 0.000 0.890 203 D CB -0.032 40.761 40.800 -0.012 0.000 0.906 203 D HN 0.117 nan 8.370 nan 0.000 0.530 204 G N 1.487 110.323 108.800 0.060 0.000 2.829 204 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.628 204 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.628 204 G C -0.303 174.679 174.900 0.137 0.000 1.412 204 G CA -0.662 44.510 45.100 0.121 0.000 0.864 204 G HN 0.172 nan 8.290 nan 0.000 0.544 205 K N -0.309 120.217 120.400 0.210 0.000 2.436 205 K HA 0.390 4.710 4.320 -0.000 0.000 0.282 205 K C 1.163 177.893 176.600 0.216 0.000 1.044 205 K CA 0.837 57.266 56.287 0.237 0.000 1.028 205 K CB -0.738 31.961 32.500 0.332 0.000 0.919 205 K HN 1.683 nan 8.250 nan 0.000 0.474 206 c N 2.967 121.693 118.600 0.210 0.000 4.331 206 c HA -0.135 4.435 4.570 -0.000 0.000 0.293 206 c C 1.146 175.291 174.090 0.090 0.000 1.436 206 c CA 0.629 57.061 56.329 0.172 0.000 1.993 206 c CB -2.600 40.046 42.510 0.225 0.000 1.266 206 c HN 1.181 nan 8.230 nan 0.000 0.795 207 G N -0.435 108.405 108.800 0.067 0.000 2.221 207 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.265 207 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.265 207 G C 0.507 175.394 174.900 -0.023 0.000 1.041 207 G CA 0.372 45.477 45.100 0.009 0.000 0.807 207 G HN 1.004 nan 8.290 nan 0.000 0.502 208 I N 0.408 120.965 120.570 -0.020 0.000 2.567 208 I HA -0.092 4.078 4.170 -0.000 0.000 0.257 208 I C 2.572 178.599 176.117 -0.149 0.000 1.184 208 I CA 2.175 63.423 61.300 -0.087 0.000 1.451 208 I CB 0.138 38.043 38.000 -0.158 0.000 1.089 208 I HN 0.447 nan 8.210 nan 0.000 0.441 209 T N -3.164 111.297 114.554 -0.155 0.000 3.086 209 T HA 0.132 4.482 4.350 -0.000 0.000 0.250 209 T C 1.706 176.232 174.700 -0.290 0.000 1.074 209 T CA -0.237 61.750 62.100 -0.187 0.000 0.988 209 T CB -0.123 68.659 68.868 -0.143 0.000 0.988 209 T HN 0.313 nan 8.240 nan 0.000 0.530 210 R N 0.230 120.530 120.500 -0.334 0.000 2.057 210 R HA 0.151 4.491 4.340 -0.000 0.000 0.229 210 R C -0.067 175.800 176.300 -0.722 0.000 1.136 210 R CA 1.067 56.800 56.100 -0.612 0.000 0.952 210 R CB -0.109 29.862 30.300 -0.548 0.000 0.848 210 R HN 0.423 nan 8.270 nan 0.000 0.430 211 F N 0.176 120.155 119.950 0.050 0.000 2.542 211 F HA 0.426 4.953 4.527 -0.000 0.000 0.323 211 F C -0.340 175.533 175.800 0.121 0.000 1.411 211 F CA -0.803 57.270 58.000 0.122 0.000 1.124 211 F CB 1.097 40.277 39.000 0.299 0.000 1.331 211 F HN -0.039 nan 8.300 nan 0.000 0.560 212 A N 1.203 124.129 122.820 0.175 0.000 2.301 212 A HA 0.847 5.167 4.320 -0.000 0.000 0.312 212 A C 0.056 177.755 177.584 0.192 0.000 1.182 212 A CA -0.190 51.944 52.037 0.161 0.000 0.826 212 A CB 0.728 19.771 19.000 0.071 0.000 1.134 212 A HN 0.494 nan 8.150 nan 0.000 0.501 213 S N 0.579 116.419 115.700 0.234 0.000 2.625 213 S HA 0.866 5.336 4.470 -0.000 0.000 0.271 213 S C -0.990 173.727 174.600 0.195 0.000 1.161 213 S CA -0.629 57.661 58.200 0.149 0.000 0.820 213 S CB 1.147 64.475 63.200 0.213 0.000 1.137 213 S HN 1.604 nan 8.310 nan 0.000 0.470 214 Y N -2.216 118.071 120.300 -0.021 0.000 2.571 214 Y HA 0.865 5.415 4.550 -0.000 0.000 0.341 214 Y C -3.360 172.268 175.900 -0.453 0.000 1.076 214 Y CA -2.667 55.334 58.100 -0.167 0.000 1.029 214 Y CB 0.833 39.255 38.460 -0.064 0.000 1.308 214 Y HN 0.547 nan 8.280 nan 0.000 0.461 215 P HA 0.278 nan 4.420 nan 0.000 0.282 215 P C -0.954 176.315 177.300 -0.052 0.000 1.249 215 P CA -0.333 62.519 63.100 -0.415 0.000 0.806 215 P CB 2.336 33.858 31.700 -0.298 0.000 0.984 216 V N 3.601 123.487 119.914 -0.047 0.000 2.417 216 V HA 0.405 4.525 4.120 -0.000 0.000 0.291 216 V C 0.300 176.394 176.094 0.001 0.000 1.024 216 V CA -0.306 62.004 62.300 0.018 0.000 0.861 216 V CB 1.297 33.123 31.823 0.004 0.000 0.985 216 V HN 0.541 nan 8.190 nan 0.000 0.436 217 K N 4.680 125.082 120.400 0.003 0.000 2.579 217 K HA 0.468 4.788 4.320 -0.000 0.000 0.250 217 K C -0.396 176.202 176.600 -0.003 0.000 0.952 217 K CA -0.783 55.502 56.287 -0.003 0.000 0.857 217 K CB 1.134 33.629 32.500 -0.008 0.000 1.123 217 K HN 0.450 nan 8.250 nan 0.000 0.433 218 K N 0.000 120.399 120.400 -0.002 0.000 2.780 218 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 218 K CA 0.000 56.287 56.287 -0.001 0.000 0.838 218 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 218 K HN 0.000 nan 8.250 nan 0.000 0.543