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 2zat_1_B DATA FIRST_RESID 10 DATA SEQUENCE KPLENKVALV TASTDGIGLA IARRLAQDGA HVVVSSRKQE NVDRTVATLQ DATA SEQUENCE GEGLSVTGTV CHVGKAEDRE RLVAMAVNLH GGVDILVSNA AVNPFFGNII DATA SEQUENCE DATEEVWDKI LHVNVKATVL MTKAVVPEME KRGGGSVLIV SSVGAYHPFP DATA SEQUENCE NLGPYNVSKT ALLGLTKNLA VELAPRNIRV NCLAPGLIKT NFSQVLWMDK DATA SEQUENCE ARKEYMKESL RIRRLGNPED CAGIVSFLCS EDASYITGET VVVGGGTASR DATA SEQUENCE L 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 10 K HA 0.000 nan 4.320 nan 0.000 0.191 10 K C 0.000 176.593 176.600 -0.011 0.000 0.988 10 K CA 0.000 56.280 56.287 -0.012 0.000 0.838 10 K CB 0.000 32.484 32.500 -0.026 0.000 1.064 11 P HA -0.071 nan 4.420 nan 0.000 0.222 11 P C 0.612 177.902 177.300 -0.016 0.000 1.147 11 P CA 0.829 63.929 63.100 0.000 0.000 0.790 11 P CB 0.426 32.138 31.700 0.020 0.000 0.780 12 L N -0.513 120.694 121.223 -0.027 0.000 2.965 12 L HA 0.285 4.625 4.340 -0.001 0.000 0.254 12 L C 0.889 177.727 176.870 -0.054 0.000 1.220 12 L CA -0.526 54.291 54.840 -0.039 0.000 1.023 12 L CB -0.203 41.830 42.059 -0.045 0.000 1.355 12 L HN -0.030 nan 8.230 nan 0.000 0.545 13 E N 1.540 121.713 120.200 -0.046 0.000 2.465 13 E HA -0.103 4.246 4.350 -0.001 0.000 0.260 13 E C 0.286 176.871 176.600 -0.026 0.000 0.980 13 E CA 0.237 56.606 56.400 -0.052 0.000 0.927 13 E CB 0.317 30.000 29.700 -0.029 0.000 0.934 13 E HN 0.288 nan 8.360 nan 0.000 0.459 14 N N 1.813 120.503 118.700 -0.017 0.000 2.909 14 N HA -0.155 4.584 4.740 -0.001 0.000 0.242 14 N C -1.077 174.487 175.510 0.091 0.000 0.975 14 N CA 0.999 54.100 53.050 0.085 0.000 0.921 14 N CB -0.648 37.877 38.487 0.064 0.000 1.112 14 N HN 0.476 nan 8.380 nan 0.000 0.581 15 K N 0.889 121.309 120.400 0.034 0.000 2.098 15 K HA 0.580 4.900 4.320 -0.001 0.000 0.261 15 K C 0.292 176.917 176.600 0.042 0.000 0.987 15 K CA -0.519 55.783 56.287 0.026 0.000 0.916 15 K CB 1.821 34.314 32.500 -0.011 0.000 1.039 15 K HN -0.123 nan 8.250 nan 0.000 0.455 16 V N 1.311 121.240 119.914 0.024 0.000 2.409 16 V HA 0.524 4.644 4.120 -0.001 0.000 0.291 16 V C -0.381 175.719 176.094 0.009 0.000 1.020 16 V CA -0.998 61.304 62.300 0.003 0.000 0.848 16 V CB 1.425 33.257 31.823 0.014 0.000 0.990 16 V HN 0.843 nan 8.190 nan 0.000 0.430 17 A N 5.937 128.760 122.820 0.006 0.000 2.355 17 A HA 0.905 5.224 4.320 -0.001 0.000 0.317 17 A C -0.922 176.678 177.584 0.026 0.000 1.094 17 A CA -0.590 51.453 52.037 0.010 0.000 0.764 17 A CB 1.070 20.068 19.000 -0.003 0.000 1.230 17 A HN 0.796 nan 8.150 nan 0.000 0.448 18 L N 2.330 123.567 121.223 0.024 0.000 2.295 18 L HA 0.611 4.951 4.340 -0.001 0.000 0.285 18 L C -0.879 176.000 176.870 0.014 0.000 1.035 18 L CA -0.884 53.971 54.840 0.026 0.000 0.806 18 L CB 1.701 43.774 42.059 0.024 0.000 1.214 18 L HN 0.408 nan 8.230 nan 0.000 0.426 19 V N 1.171 121.093 119.914 0.014 0.000 2.409 19 V HA 0.285 4.405 4.120 -0.001 0.000 0.290 19 V C 0.353 176.448 176.094 0.001 0.000 1.017 19 V CA -0.705 61.599 62.300 0.006 0.000 0.841 19 V CB 1.730 33.558 31.823 0.007 0.000 1.003 19 V HN 0.888 nan 8.190 nan 0.000 0.426 20 T N 1.588 116.137 114.554 -0.007 0.000 2.868 20 T HA 0.561 4.911 4.350 -0.001 0.000 0.292 20 T C 0.807 175.489 174.700 -0.030 0.000 1.028 20 T CA 0.247 62.336 62.100 -0.019 0.000 1.059 20 T CB 1.365 70.217 68.868 -0.028 0.000 0.991 20 T HN 2.241 nan 8.240 nan 0.000 0.531 21 A N 1.337 124.131 122.820 -0.043 0.000 2.610 21 A HA -0.079 4.241 4.320 -0.001 0.000 0.299 21 A C 0.996 178.558 177.584 -0.036 0.000 1.487 21 A CA 0.634 52.636 52.037 -0.058 0.000 0.743 21 A CB -2.417 16.529 19.000 -0.091 0.000 1.070 21 A HN 1.959 nan 8.150 nan 0.000 0.439 22 S N -1.524 114.165 115.700 -0.018 0.000 2.624 22 S HA 0.377 4.847 4.470 -0.001 0.000 0.246 22 S C 0.782 175.383 174.600 0.001 0.000 1.072 22 S CA 0.602 58.799 58.200 -0.005 0.000 1.045 22 S CB -0.180 63.021 63.200 0.002 0.000 0.851 22 S HN 1.544 nan 8.310 nan 0.000 0.480 23 T N -2.573 111.979 114.554 -0.003 0.000 3.092 23 T HA 0.365 4.714 4.350 -0.001 0.000 0.258 23 T C -0.255 174.450 174.700 0.009 0.000 1.031 23 T CA -0.121 61.981 62.100 0.004 0.000 0.925 23 T CB 0.076 68.946 68.868 0.003 0.000 1.036 23 T HN 0.323 nan 8.240 nan 0.000 0.544 24 D N -1.195 119.210 120.400 0.009 0.000 2.671 24 D HA 0.512 5.151 4.640 -0.001 0.000 0.273 24 D C 0.677 176.993 176.300 0.027 0.000 1.264 24 D CA 0.839 54.851 54.000 0.021 0.000 0.788 24 D CB 1.324 42.139 40.800 0.024 0.000 1.324 24 D HN 0.324 nan 8.370 nan 0.000 0.424 25 G N 0.747 109.574 108.800 0.044 0.000 2.582 25 G HA2 -0.328 3.632 3.960 -0.001 0.000 0.288 25 G HA3 -0.328 3.632 3.960 -0.001 0.000 0.288 25 G C 1.460 176.387 174.900 0.045 0.000 1.247 25 G CA 0.440 45.575 45.100 0.058 0.000 0.972 25 G HN 0.608 nan 8.290 nan 0.000 0.557 26 I N 1.657 122.259 120.570 0.053 0.000 2.226 26 I HA -0.082 4.088 4.170 -0.001 0.000 0.245 26 I C 3.113 179.249 176.117 0.032 0.000 1.100 26 I CA 1.948 63.276 61.300 0.048 0.000 1.374 26 I CB -0.779 37.260 38.000 0.065 0.000 1.057 26 I HN 0.657 nan 8.210 nan 0.000 0.413 27 G N 1.083 109.896 108.800 0.022 0.000 2.440 27 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.218 27 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.218 27 G C 1.648 176.556 174.900 0.013 0.000 1.154 27 G CA 0.758 45.864 45.100 0.011 0.000 0.767 27 G HN 0.276 nan 8.290 nan 0.000 0.552 28 L N 1.372 122.604 121.223 0.015 0.000 2.056 28 L HA 0.201 4.541 4.340 -0.001 0.000 0.207 28 L C 3.015 179.895 176.870 0.017 0.000 1.078 28 L CA 2.173 57.023 54.840 0.015 0.000 0.749 28 L CB -0.811 41.259 42.059 0.018 0.000 0.901 28 L HN 0.222 nan 8.230 nan 0.000 0.433 29 A N -0.250 122.582 122.820 0.020 0.000 1.933 29 A HA -0.183 4.137 4.320 -0.001 0.000 0.218 29 A C 2.284 179.878 177.584 0.018 0.000 1.175 29 A CA 2.118 54.166 52.037 0.019 0.000 0.628 29 A CB -0.885 18.128 19.000 0.022 0.000 0.814 29 A HN 0.534 nan 8.150 nan 0.000 0.444 30 I N -0.377 120.204 120.570 0.020 0.000 2.179 30 I HA -0.276 3.894 4.170 -0.001 0.000 0.242 30 I C 2.998 179.123 176.117 0.012 0.000 1.088 30 I CA 1.072 62.383 61.300 0.018 0.000 1.357 30 I CB -0.347 37.666 38.000 0.020 0.000 1.051 30 I HN 0.358 nan 8.210 nan 0.000 0.409 31 A N 0.752 123.579 122.820 0.011 0.000 1.902 31 A HA -0.265 4.055 4.320 -0.001 0.000 0.217 31 A C 2.433 180.019 177.584 0.004 0.000 1.181 31 A CA 1.944 53.986 52.037 0.008 0.000 0.623 31 A CB -0.699 18.308 19.000 0.011 0.000 0.818 31 A HN 0.376 nan 8.150 nan 0.000 0.443 32 R N -0.803 119.701 120.500 0.007 0.000 2.083 32 R HA -0.202 4.138 4.340 -0.001 0.000 0.237 32 R C 2.368 178.668 176.300 -0.000 0.000 1.137 32 R CA 1.943 58.045 56.100 0.004 0.000 0.951 32 R CB -0.239 30.065 30.300 0.007 0.000 0.851 32 R HN 0.385 nan 8.270 nan 0.000 0.434 33 R N 0.772 121.274 120.500 0.004 0.000 2.075 33 R HA -0.022 4.317 4.340 -0.001 0.000 0.232 33 R C 2.231 178.529 176.300 -0.003 0.000 1.126 33 R CA 1.501 57.604 56.100 0.004 0.000 0.963 33 R CB -0.632 29.676 30.300 0.013 0.000 0.858 33 R HN 0.322 nan 8.270 nan 0.000 0.435 34 L N -0.250 120.970 121.223 -0.006 0.000 2.042 34 L HA -0.146 4.194 4.340 -0.001 0.000 0.210 34 L C 2.478 179.325 176.870 -0.038 0.000 1.076 34 L CA 1.547 56.377 54.840 -0.018 0.000 0.749 34 L CB -0.718 41.331 42.059 -0.016 0.000 0.893 34 L HN 0.335 nan 8.230 nan 0.000 0.432 35 A N -0.568 122.230 122.820 -0.036 0.000 1.929 35 A HA -0.206 4.114 4.320 -0.001 0.000 0.216 35 A C 2.210 179.761 177.584 -0.055 0.000 1.176 35 A CA 1.205 53.208 52.037 -0.057 0.000 0.628 35 A CB -0.399 18.579 19.000 -0.036 0.000 0.816 35 A HN 0.454 nan 8.150 nan 0.000 0.444 36 Q N -0.345 119.435 119.800 -0.032 0.000 2.170 36 Q HA -0.165 4.175 4.340 -0.001 0.000 0.203 36 Q C 0.603 176.585 176.000 -0.030 0.000 0.976 36 Q CA 1.363 57.150 55.803 -0.026 0.000 0.858 36 Q CB -0.129 28.601 28.738 -0.012 0.000 0.907 36 Q HN 0.534 nan 8.270 nan 0.000 0.433 37 D N -1.589 118.793 120.400 -0.030 0.000 2.328 37 D HA 0.081 4.721 4.640 -0.001 0.000 0.226 37 D C 0.907 177.176 176.300 -0.051 0.000 1.066 37 D CA 0.846 54.829 54.000 -0.028 0.000 0.861 37 D CB 0.789 41.583 40.800 -0.011 0.000 0.912 37 D HN 0.427 nan 8.370 nan 0.000 0.521 38 G N -0.090 108.661 108.800 -0.083 0.000 2.229 38 G HA2 -0.129 3.830 3.960 -0.001 0.000 0.189 38 G HA3 -0.129 3.830 3.960 -0.001 0.000 0.189 38 G C 0.553 175.322 174.900 -0.218 0.000 1.000 38 G CA -0.035 44.988 45.100 -0.129 0.000 0.663 38 G HN 0.544 nan 8.290 nan 0.000 0.493 39 A N 1.147 123.859 122.820 -0.180 0.000 2.351 39 A HA 0.615 4.934 4.320 -0.001 0.000 0.257 39 A C 0.307 177.694 177.584 -0.329 0.000 1.087 39 A CA -0.271 51.639 52.037 -0.211 0.000 0.798 39 A CB 0.082 19.022 19.000 -0.099 0.000 1.033 39 A HN 0.453 nan 8.150 nan 0.000 0.488 40 H N 0.922 119.885 119.070 -0.180 0.000 2.742 40 H HA 0.355 4.911 4.556 0.000 0.000 0.302 40 H C -0.656 174.558 175.328 -0.190 0.000 1.069 40 H CA -0.019 55.861 56.048 -0.280 0.000 1.446 40 H CB 0.623 29.936 29.762 -0.748 0.000 1.462 40 H HN 0.297 nan 8.280 nan 0.000 0.499 41 V N 4.516 124.436 119.914 0.011 0.000 2.495 41 V HA 0.164 4.283 4.120 -0.001 0.000 0.298 41 V C 0.173 176.317 176.094 0.084 0.000 1.031 41 V CA -0.869 61.451 62.300 0.033 0.000 0.871 41 V CB 2.172 34.003 31.823 0.013 0.000 0.988 41 V HN 0.457 nan 8.190 nan 0.000 0.432 42 V N 5.564 125.529 119.914 0.085 0.000 2.328 42 V HA 0.422 4.541 4.120 -0.001 0.000 0.278 42 V C 0.129 176.254 176.094 0.050 0.000 1.021 42 V CA -0.530 61.822 62.300 0.086 0.000 0.838 42 V CB 1.531 33.411 31.823 0.095 0.000 0.999 42 V HN 0.752 nan 8.190 nan 0.000 0.447 43 V N 3.005 122.945 119.914 0.042 0.000 2.863 43 V HA 1.026 5.146 4.120 -0.001 0.000 0.307 43 V C 0.075 176.183 176.094 0.023 0.000 1.061 43 V CA -0.181 62.136 62.300 0.027 0.000 1.024 43 V CB 1.690 33.526 31.823 0.023 0.000 1.049 43 V HN 1.063 nan 8.190 nan 0.000 0.471 44 S N 1.198 116.906 115.700 0.013 0.000 2.565 44 S HA 0.860 5.330 4.470 -0.001 0.000 0.274 44 S C -0.623 173.976 174.600 -0.002 0.000 1.144 44 S CA -0.022 58.184 58.200 0.010 0.000 0.849 44 S CB 1.277 64.486 63.200 0.014 0.000 1.103 44 S HN 2.523 nan 8.310 nan 0.000 0.455 45 S N 1.036 116.736 115.700 -0.000 0.000 2.724 45 S HA 0.541 5.011 4.470 -0.001 0.000 0.278 45 S C 0.264 174.868 174.600 0.006 0.000 1.190 45 S CA -1.067 57.124 58.200 -0.015 0.000 0.860 45 S CB 0.710 63.897 63.200 -0.022 0.000 1.206 45 S HN 0.774 nan 8.310 nan 0.000 0.507 46 R N 0.480 120.984 120.500 0.005 0.000 2.115 46 R HA 0.198 4.537 4.340 -0.001 0.000 0.226 46 R C -0.049 176.284 176.300 0.055 0.000 1.100 46 R CA 0.738 56.874 56.100 0.060 0.000 0.980 46 R CB -0.113 30.240 30.300 0.089 0.000 0.875 46 R HN 0.338 nan 8.270 nan 0.000 0.445 47 K N 1.092 121.511 120.400 0.033 0.000 2.265 47 K HA 0.065 4.385 4.320 -0.001 0.000 0.267 47 K C 0.256 176.869 176.600 0.022 0.000 0.994 47 K CA -0.264 56.040 56.287 0.028 0.000 0.860 47 K CB 2.026 34.539 32.500 0.022 0.000 1.099 47 K HN -0.137 nan 8.250 nan 0.000 0.448 48 Q N 2.276 122.089 119.800 0.021 0.000 2.096 48 Q HA -0.230 4.110 4.340 -0.001 0.000 0.204 48 Q C 1.588 177.597 176.000 0.015 0.000 0.982 48 Q CA 2.049 57.863 55.803 0.018 0.000 0.850 48 Q CB 0.088 28.836 28.738 0.016 0.000 0.901 48 Q HN 0.686 nan 8.270 nan 0.000 0.422 49 E N -0.752 119.457 120.200 0.014 0.000 2.085 49 E HA -0.214 4.136 4.350 -0.001 0.000 0.194 49 E C 1.468 178.075 176.600 0.013 0.000 0.994 49 E CA 1.419 57.826 56.400 0.013 0.000 0.801 49 E CB -0.047 29.660 29.700 0.012 0.000 0.743 49 E HN 0.425 nan 8.360 nan 0.000 0.453 50 N N -0.071 118.637 118.700 0.013 0.000 2.142 50 N HA -0.128 4.612 4.740 -0.001 0.000 0.186 50 N C 1.878 177.395 175.510 0.013 0.000 1.023 50 N CA 1.249 54.306 53.050 0.012 0.000 0.852 50 N CB -0.369 38.124 38.487 0.010 0.000 0.998 50 N HN 0.066 nan 8.380 nan 0.000 0.424 51 V N 2.083 122.005 119.914 0.013 0.000 2.287 51 V HA -0.222 3.898 4.120 -0.001 0.000 0.248 51 V C 1.732 177.835 176.094 0.016 0.000 1.053 51 V CA 1.747 64.056 62.300 0.015 0.000 1.027 51 V CB -0.518 31.315 31.823 0.017 0.000 0.646 51 V HN 0.197 nan 8.190 nan 0.000 0.447 52 D N -0.296 120.113 120.400 0.015 0.000 2.104 52 D HA -0.192 4.448 4.640 -0.001 0.000 0.194 52 D C 2.284 178.593 176.300 0.015 0.000 0.994 52 D CA 1.602 55.611 54.000 0.015 0.000 0.830 52 D CB -0.355 40.453 40.800 0.013 0.000 0.959 52 D HN 0.395 nan 8.370 nan 0.000 0.452 53 R N 0.453 120.961 120.500 0.014 0.000 2.081 53 R HA -0.110 4.229 4.340 -0.001 0.000 0.235 53 R C 1.916 178.225 176.300 0.015 0.000 1.131 53 R CA 1.679 57.787 56.100 0.014 0.000 0.960 53 R CB -0.333 29.975 30.300 0.013 0.000 0.856 53 R HN 0.059 nan 8.270 nan 0.000 0.436 54 T N 0.695 115.258 114.554 0.015 0.000 2.737 54 T HA -0.070 4.280 4.350 -0.001 0.000 0.265 54 T C 1.886 176.597 174.700 0.018 0.000 1.038 54 T CA 1.413 63.523 62.100 0.016 0.000 1.144 54 T CB -0.142 68.735 68.868 0.016 0.000 0.866 54 T HN 0.052 nan 8.240 nan 0.000 0.434 55 V N 1.830 121.756 119.914 0.020 0.000 2.287 55 V HA -0.200 3.920 4.120 -0.001 0.000 0.248 55 V C 2.900 179.007 176.094 0.022 0.000 1.053 55 V CA 1.789 64.103 62.300 0.024 0.000 1.027 55 V CB -1.241 30.597 31.823 0.025 0.000 0.646 55 V HN 0.534 nan 8.190 nan 0.000 0.447 56 A N -0.439 122.392 122.820 0.019 0.000 1.908 56 A HA -0.245 4.074 4.320 -0.001 0.000 0.218 56 A C 2.404 179.997 177.584 0.016 0.000 1.181 56 A CA 2.609 54.656 52.037 0.017 0.000 0.627 56 A CB -1.033 17.976 19.000 0.015 0.000 0.818 56 A HN 0.504 nan 8.150 nan 0.000 0.445 57 T N 0.445 115.009 114.554 0.015 0.000 2.708 57 T HA -0.096 4.253 4.350 -0.001 0.000 0.266 57 T C 1.812 176.520 174.700 0.014 0.000 1.037 57 T CA 1.589 63.697 62.100 0.014 0.000 1.146 57 T CB -0.374 68.503 68.868 0.014 0.000 0.865 57 T HN 0.372 nan 8.240 nan 0.000 0.435 58 L N 0.561 121.794 121.223 0.016 0.000 2.109 58 L HA -0.063 4.277 4.340 -0.001 0.000 0.207 58 L C 2.868 179.748 176.870 0.017 0.000 1.086 58 L CA 1.157 56.006 54.840 0.015 0.000 0.760 58 L CB -0.572 41.497 42.059 0.017 0.000 0.910 58 L HN 0.302 nan 8.230 nan 0.000 0.437 59 Q N -0.049 119.763 119.800 0.021 0.000 2.124 59 Q HA -0.153 4.187 4.340 -0.001 0.000 0.202 59 Q C 2.272 178.282 176.000 0.018 0.000 0.977 59 Q CA 1.420 57.236 55.803 0.023 0.000 0.850 59 Q CB -0.358 28.396 28.738 0.026 0.000 0.901 59 Q HN 0.606 nan 8.270 nan 0.000 0.429 60 G N 0.816 109.625 108.800 0.015 0.000 2.470 60 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.220 60 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.220 60 G C 0.830 175.736 174.900 0.010 0.000 1.121 60 G CA 0.393 45.500 45.100 0.013 0.000 0.766 60 G HN 0.347 nan 8.290 nan 0.000 0.553 61 E N -0.262 119.944 120.200 0.010 0.000 2.476 61 E HA 0.286 4.635 4.350 -0.001 0.000 0.191 61 E C 1.616 178.220 176.600 0.005 0.000 1.064 61 E CA 0.127 56.531 56.400 0.007 0.000 0.866 61 E CB 0.079 29.782 29.700 0.006 0.000 0.952 61 E HN 0.355 nan 8.360 nan 0.000 0.492 62 G N 1.394 110.199 108.800 0.008 0.000 2.136 62 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.242 62 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.242 62 G C 0.103 175.006 174.900 0.005 0.000 0.989 62 G CA -0.049 45.056 45.100 0.008 0.000 0.682 62 G HN 0.163 nan 8.290 nan 0.000 0.522 63 L N 0.305 121.532 121.223 0.006 0.000 2.399 63 L HA 0.635 4.975 4.340 -0.001 0.000 0.265 63 L C 1.086 177.965 176.870 0.015 0.000 1.089 63 L CA -0.518 54.321 54.840 -0.002 0.000 0.802 63 L CB 1.771 43.827 42.059 -0.004 0.000 1.180 63 L HN 0.144 nan 8.230 nan 0.000 0.454 64 S N 1.739 117.441 115.700 0.004 0.000 3.036 64 S HA 0.454 4.924 4.470 -0.001 0.000 0.301 64 S C -0.619 174.029 174.600 0.080 0.000 1.205 64 S CA -0.494 57.745 58.200 0.064 0.000 0.999 64 S CB -0.453 62.783 63.200 0.060 0.000 1.337 64 S HN 0.327 nan 8.310 nan 0.000 0.515 65 V N 4.516 124.484 119.914 0.090 0.000 2.686 65 V HA 0.638 4.758 4.120 -0.001 0.000 0.306 65 V C 0.199 176.351 176.094 0.096 0.000 1.065 65 V CA -0.746 61.605 62.300 0.085 0.000 0.894 65 V CB 2.206 34.058 31.823 0.048 0.000 1.004 65 V HN 0.845 nan 8.190 nan 0.000 0.424 66 T N 0.755 115.375 114.554 0.110 0.000 2.858 66 T HA 0.981 5.331 4.350 -0.001 0.000 0.285 66 T C -0.158 174.579 174.700 0.061 0.000 1.052 66 T CA -0.441 61.706 62.100 0.078 0.000 1.009 66 T CB 2.313 71.227 68.868 0.077 0.000 1.241 66 T HN 1.273 nan 8.240 nan 0.000 0.542 67 G N -1.033 107.792 108.800 0.042 0.000 2.677 67 G HA2 0.612 4.572 3.960 -0.001 0.000 0.291 67 G HA3 0.612 4.572 3.960 -0.001 0.000 0.291 67 G C -1.322 173.593 174.900 0.025 0.000 1.435 67 G CA -0.409 44.711 45.100 0.033 0.000 0.826 67 G HN 0.922 nan 8.290 nan 0.000 0.491 68 T N -1.081 113.487 114.554 0.023 0.000 2.821 68 T HA 0.505 4.855 4.350 -0.001 0.000 0.306 68 T C -0.752 173.962 174.700 0.022 0.000 1.313 68 T CA -0.306 61.806 62.100 0.020 0.000 1.012 68 T CB 1.698 70.576 68.868 0.018 0.000 1.298 68 T HN 0.710 nan 8.240 nan 0.000 0.502 69 V N 2.189 122.117 119.914 0.024 0.000 2.585 69 V HA 0.392 4.511 4.120 -0.001 0.000 0.296 69 V C 0.477 176.594 176.094 0.039 0.000 1.035 69 V CA -0.116 62.203 62.300 0.032 0.000 1.084 69 V CB 0.583 32.427 31.823 0.035 0.000 0.953 69 V HN 0.943 nan 8.190 nan 0.000 0.483 70 C N 6.519 125.846 119.300 0.045 0.000 2.789 70 C HA 0.303 4.763 4.460 -0.001 0.000 0.367 70 C C -0.438 174.598 174.990 0.077 0.000 1.062 70 C CA -0.868 58.185 59.018 0.058 0.000 1.297 70 C CB 0.170 27.931 27.740 0.035 0.000 1.794 70 C HN 0.993 nan 8.230 nan 0.000 0.474 71 H N 4.685 123.764 119.070 0.015 0.000 2.864 71 H HA 0.220 4.775 4.556 -0.001 0.000 0.281 71 H C 1.296 176.640 175.328 0.026 0.000 1.093 71 H CA 1.276 57.336 56.048 0.020 0.000 1.453 71 H CB 1.776 31.555 29.762 0.028 0.000 1.462 71 H HN 0.809 nan 8.280 nan 0.000 0.480 72 V N 3.114 123.025 119.914 -0.005 0.000 2.720 72 V HA -0.076 4.043 4.120 -0.001 0.000 0.256 72 V C 2.047 178.219 176.094 0.131 0.000 1.082 72 V CA 1.781 64.102 62.300 0.035 0.000 1.101 72 V CB -0.851 30.943 31.823 -0.048 0.000 0.693 72 V HN 0.718 nan 8.190 nan 0.000 0.479 73 G N 0.123 109.138 108.800 0.358 0.000 2.534 73 G HA2 -0.036 3.924 3.960 -0.001 0.000 0.217 73 G HA3 -0.036 3.924 3.960 -0.001 0.000 0.217 73 G C 0.782 175.910 174.900 0.380 0.000 1.128 73 G CA 0.010 45.374 45.100 0.440 0.000 0.784 73 G HN 0.604 nan 8.290 nan 0.000 0.542 74 K N 0.553 121.107 120.400 0.257 0.000 2.240 74 K HA 0.541 4.861 4.320 -0.001 0.000 0.271 74 K C 1.072 177.731 176.600 0.098 0.000 1.018 74 K CA -0.168 56.196 56.287 0.127 0.000 0.874 74 K CB 1.932 34.466 32.500 0.056 0.000 1.098 74 K HN -0.016 nan 8.250 nan 0.000 0.458 75 A N 3.680 126.548 122.820 0.080 0.000 1.908 75 A HA -0.241 4.079 4.320 -0.001 0.000 0.218 75 A C 1.995 179.603 177.584 0.041 0.000 1.181 75 A CA 1.815 53.886 52.037 0.056 0.000 0.627 75 A CB -0.417 18.612 19.000 0.048 0.000 0.818 75 A HN 0.940 nan 8.150 nan 0.000 0.445 76 E N -0.293 119.928 120.200 0.035 0.000 2.110 76 E HA -0.242 4.107 4.350 -0.001 0.000 0.193 76 E C 0.999 177.616 176.600 0.029 0.000 0.988 76 E CA 1.486 57.901 56.400 0.026 0.000 0.804 76 E CB -0.502 29.209 29.700 0.018 0.000 0.745 76 E HN 0.504 nan 8.360 nan 0.000 0.458 77 D N 1.116 121.541 120.400 0.042 0.000 2.117 77 D HA -0.064 4.576 4.640 -0.001 0.000 0.198 77 D C 2.130 178.455 176.300 0.042 0.000 0.982 77 D CA 0.980 55.009 54.000 0.048 0.000 0.828 77 D CB -0.155 40.692 40.800 0.077 0.000 0.967 77 D HN 0.179 nan 8.370 nan 0.000 0.464 78 R N 0.533 121.059 120.500 0.043 0.000 2.081 78 R HA -0.101 4.238 4.340 -0.001 0.000 0.235 78 R C 2.154 178.468 176.300 0.023 0.000 1.131 78 R CA 1.127 57.245 56.100 0.031 0.000 0.960 78 R CB -0.202 30.115 30.300 0.027 0.000 0.856 78 R HN 0.323 nan 8.270 nan 0.000 0.436 79 E N 0.111 120.324 120.200 0.022 0.000 2.106 79 E HA -0.135 4.215 4.350 -0.001 0.000 0.192 79 E C 2.116 178.725 176.600 0.014 0.000 0.984 79 E CA 0.857 57.267 56.400 0.017 0.000 0.806 79 E CB 0.034 29.743 29.700 0.015 0.000 0.750 79 E HN 0.237 nan 8.360 nan 0.000 0.458 80 R N 0.239 120.749 120.500 0.016 0.000 2.115 80 R HA -0.110 4.230 4.340 -0.001 0.000 0.230 80 R C 2.380 178.688 176.300 0.014 0.000 1.111 80 R CA 0.635 56.743 56.100 0.013 0.000 0.976 80 R CB -0.222 30.086 30.300 0.014 0.000 0.870 80 R HN 0.121 nan 8.270 nan 0.000 0.445 81 L N 0.525 121.759 121.223 0.019 0.000 2.017 81 L HA -0.138 4.201 4.340 -0.001 0.000 0.208 81 L C 1.995 178.877 176.870 0.021 0.000 1.073 81 L CA 1.601 56.454 54.840 0.021 0.000 0.745 81 L CB -0.313 41.760 42.059 0.023 0.000 0.894 81 L HN -0.109 nan 8.230 nan 0.000 0.432 82 V N 0.172 120.097 119.914 0.019 0.000 2.295 82 V HA -0.283 3.837 4.120 -0.001 0.000 0.246 82 V C 2.822 178.924 176.094 0.014 0.000 1.049 82 V CA 1.623 63.934 62.300 0.019 0.000 1.024 82 V CB -1.415 30.417 31.823 0.015 0.000 0.648 82 V HN 0.611 nan 8.190 nan 0.000 0.447 83 A N -0.413 122.411 122.820 0.008 0.000 1.940 83 A HA -0.307 4.013 4.320 -0.001 0.000 0.219 83 A C 2.274 179.853 177.584 -0.009 0.000 1.176 83 A CA 2.491 54.528 52.037 0.000 0.000 0.631 83 A CB -0.550 18.449 19.000 -0.001 0.000 0.814 83 A HN 0.559 nan 8.150 nan 0.000 0.446 84 M N -0.285 119.312 119.600 -0.006 0.000 2.086 84 M HA -0.135 4.345 4.480 -0.001 0.000 0.261 84 M C 2.251 178.533 176.300 -0.029 0.000 1.067 84 M CA 1.916 57.204 55.300 -0.020 0.000 1.116 84 M CB -0.251 32.345 32.600 -0.006 0.000 1.348 84 M HN 0.393 nan 8.290 nan 0.000 0.407 85 A N -0.451 122.380 122.820 0.018 0.000 1.902 85 A HA -0.111 4.209 4.320 -0.001 0.000 0.217 85 A C 2.051 179.654 177.584 0.032 0.000 1.181 85 A CA 1.910 53.989 52.037 0.072 0.000 0.623 85 A CB -1.157 17.907 19.000 0.108 0.000 0.818 85 A HN 0.440 nan 8.150 nan 0.000 0.443 86 V N 0.959 120.880 119.914 0.012 0.000 2.358 86 V HA -0.230 3.890 4.120 -0.001 0.000 0.246 86 V C 2.173 178.249 176.094 -0.031 0.000 1.047 86 V CA 2.105 64.406 62.300 0.002 0.000 1.035 86 V CB -0.872 30.953 31.823 0.002 0.000 0.658 86 V HN 0.563 nan 8.190 nan 0.000 0.452 87 N N -0.038 118.630 118.700 -0.054 0.000 2.300 87 N HA 0.025 4.765 4.740 -0.001 0.000 0.179 87 N C 1.729 177.161 175.510 -0.130 0.000 1.016 87 N CA 1.055 54.061 53.050 -0.073 0.000 0.876 87 N CB -0.149 38.303 38.487 -0.058 0.000 0.979 87 N HN 0.391 nan 8.380 nan 0.000 0.432 88 L N -0.354 120.730 121.223 -0.231 0.000 2.162 88 L HA -0.003 4.337 4.340 -0.001 0.000 0.205 88 L C 1.465 178.030 176.870 -0.508 0.000 1.086 88 L CA 0.908 55.492 54.840 -0.427 0.000 0.778 88 L CB -0.123 41.534 42.059 -0.670 0.000 0.928 88 L HN 0.242 nan 8.230 nan 0.000 0.446 89 H N -1.379 117.641 119.070 -0.083 0.000 3.058 89 H HA 0.281 4.837 4.556 -0.000 0.000 0.258 89 H C 1.546 176.819 175.328 -0.091 0.000 1.015 89 H CA 0.796 56.764 56.048 -0.133 0.000 1.210 89 H CB 1.231 30.902 29.762 -0.152 0.000 1.481 89 H HN 0.303 nan 8.280 nan 0.000 0.492 90 G N 0.253 109.072 108.800 0.032 0.000 2.176 90 G HA2 -0.088 3.872 3.960 -0.001 0.000 0.232 90 G HA3 -0.088 3.872 3.960 -0.001 0.000 0.232 90 G C 0.612 175.528 174.900 0.026 0.000 0.986 90 G CA 0.266 45.375 45.100 0.016 0.000 0.643 90 G HN 0.896 nan 8.290 nan 0.000 0.522 91 G N -2.362 106.467 108.800 0.047 0.000 2.317 91 G HA2 0.592 4.552 3.960 -0.001 0.000 0.293 91 G HA3 0.592 4.552 3.960 -0.001 0.000 0.293 91 G C -1.678 173.252 174.900 0.051 0.000 1.287 91 G CA 0.360 45.483 45.100 0.038 0.000 0.850 91 G HN 1.320 nan 8.290 nan 0.000 0.515 92 V N 0.711 120.646 119.914 0.035 0.000 2.623 92 V HA 0.481 4.600 4.120 -0.001 0.000 0.304 92 V C -0.506 175.600 176.094 0.019 0.000 1.054 92 V CA -0.557 61.762 62.300 0.032 0.000 0.882 92 V CB 1.920 33.760 31.823 0.028 0.000 1.002 92 V HN 0.825 nan 8.190 nan 0.000 0.424 93 D N 3.042 123.451 120.400 0.015 0.000 2.431 93 D HA 0.328 4.968 4.640 -0.001 0.000 0.227 93 D C 0.167 176.465 176.300 -0.002 0.000 1.030 93 D CA 0.887 54.890 54.000 0.005 0.000 0.897 93 D CB 1.638 42.440 40.800 0.003 0.000 1.058 93 D HN 0.379 nan 8.370 nan 0.000 0.500 94 I N 1.394 121.964 120.570 -0.000 0.000 2.533 94 I HA 0.247 4.416 4.170 -0.001 0.000 0.290 94 I C -1.399 174.718 176.117 -0.000 0.000 1.056 94 I CA -0.957 60.339 61.300 -0.006 0.000 1.057 94 I CB 3.051 41.044 38.000 -0.011 0.000 1.240 94 I HN -0.213 nan 8.210 nan 0.000 0.423 95 L N 7.883 129.104 121.223 -0.003 0.000 2.356 95 L HA 0.646 4.985 4.340 -0.001 0.000 0.277 95 L C -1.224 175.645 176.870 -0.003 0.000 0.996 95 L CA -0.437 54.403 54.840 -0.001 0.000 0.822 95 L CB 1.815 43.873 42.059 -0.002 0.000 1.256 95 L HN 0.314 nan 8.230 nan 0.000 0.413 96 V N 4.019 123.932 119.914 -0.001 0.000 2.334 96 V HA 0.461 4.581 4.120 -0.001 0.000 0.281 96 V C 0.144 176.236 176.094 -0.003 0.000 1.016 96 V CA -0.393 61.907 62.300 -0.000 0.000 0.832 96 V CB 1.245 33.070 31.823 0.004 0.000 0.999 96 V HN 0.841 nan 8.190 nan 0.000 0.439 97 S N 3.996 119.693 115.700 -0.006 0.000 2.420 97 S HA 0.347 4.817 4.470 -0.001 0.000 0.313 97 S C 0.583 175.176 174.600 -0.012 0.000 1.079 97 S CA -0.418 57.774 58.200 -0.013 0.000 1.104 97 S CB 0.180 63.370 63.200 -0.017 0.000 0.969 97 S HN 0.838 nan 8.310 nan 0.000 0.471 98 N N 3.760 122.449 118.700 -0.019 0.000 2.166 98 N HA 0.320 5.059 4.740 -0.001 0.000 0.213 98 N C 0.175 175.660 175.510 -0.042 0.000 1.222 98 N CA 0.083 53.123 53.050 -0.016 0.000 0.900 98 N CB 0.545 39.026 38.487 -0.009 0.000 1.055 98 N HN 0.622 nan 8.380 nan 0.000 0.515 99 A N 0.473 123.255 122.820 -0.063 0.000 2.445 99 A HA 0.690 5.010 4.320 -0.001 0.000 0.242 99 A C 0.012 177.540 177.584 -0.094 0.000 1.075 99 A CA 0.243 52.217 52.037 -0.106 0.000 0.777 99 A CB 0.226 19.155 19.000 -0.118 0.000 1.013 99 A HN 0.389 nan 8.150 nan 0.000 0.493 100 A N 1.028 123.753 122.820 -0.157 0.000 2.594 100 A HA 0.686 5.005 4.320 -0.001 0.000 0.295 100 A C -1.066 176.432 177.584 -0.144 0.000 1.071 100 A CA -0.268 51.726 52.037 -0.072 0.000 0.685 100 A CB 1.203 20.252 19.000 0.082 0.000 1.285 100 A HN 1.995 nan 8.150 nan 0.000 0.405 101 V N 0.926 120.894 119.914 0.089 0.000 2.914 101 V HA 0.847 4.966 4.120 -0.001 0.000 0.314 101 V C -1.396 174.944 176.094 0.410 0.000 1.084 101 V CA -0.629 61.772 62.300 0.168 0.000 0.963 101 V CB 2.278 34.173 31.823 0.119 0.000 1.025 101 V HN 1.035 nan 8.190 nan 0.000 0.432 102 N N 4.659 123.612 118.700 0.422 0.000 2.732 102 N HA 0.485 5.225 4.740 -0.001 0.000 0.247 102 N C -2.384 173.231 175.510 0.176 0.000 1.305 102 N CA -0.901 52.320 53.050 0.285 0.000 0.762 102 N CB 1.841 40.388 38.487 0.100 0.000 1.361 102 N HN 0.494 nan 8.380 nan 0.000 0.545 103 P HA 0.241 nan 4.420 nan 0.000 0.253 103 P C -0.913 176.498 177.300 0.185 0.000 1.459 103 P CA 0.023 63.208 63.100 0.141 0.000 0.908 103 P CB -0.455 31.322 31.700 0.127 0.000 1.470 104 F N 0.985 120.937 119.950 0.003 0.000 2.591 104 F HA 0.621 5.147 4.527 -0.001 0.000 0.309 104 F C -1.962 173.874 175.800 0.060 0.000 1.098 104 F CA -1.586 56.415 58.000 0.002 0.000 0.937 104 F CB 1.870 40.822 39.000 -0.078 0.000 1.250 104 F HN -0.211 nan 8.300 nan 0.000 0.447 105 F N 4.677 123.990 119.950 -1.061 0.000 2.581 105 F HA 0.793 5.320 4.527 -0.001 0.000 0.311 105 F C -0.321 174.778 175.800 -1.169 0.000 1.113 105 F CA 0.284 57.791 58.000 -0.822 0.000 0.935 105 F CB 1.867 40.609 39.000 -0.430 0.000 1.232 105 F HN 0.917 nan 8.300 nan 0.000 0.445 106 G N 4.097 112.302 108.800 -0.992 0.000 2.302 106 G HA2 -0.036 3.924 3.960 -0.001 0.000 0.264 106 G HA3 -0.036 3.924 3.960 -0.001 0.000 0.264 106 G C -1.761 173.078 174.900 -0.101 0.000 1.335 106 G CA -1.134 43.686 45.100 -0.467 0.000 0.982 106 G HN 0.881 nan 8.290 nan 0.000 0.473 107 N N 0.003 118.764 118.700 0.100 0.000 2.497 107 N HA 0.320 5.059 4.740 -0.001 0.000 0.268 107 N C 1.854 177.541 175.510 0.294 0.000 1.171 107 N CA 0.150 53.295 53.050 0.158 0.000 0.948 107 N CB 0.800 39.358 38.487 0.118 0.000 1.069 107 N HN 0.552 nan 8.380 nan 0.000 0.460 108 I N 3.550 124.243 120.570 0.206 0.000 2.248 108 I HA -0.272 3.898 4.170 -0.001 0.000 0.248 108 I C 1.577 177.769 176.117 0.126 0.000 1.107 108 I CA 1.219 62.607 61.300 0.147 0.000 1.373 108 I CB 0.023 38.123 38.000 0.166 0.000 1.055 108 I HN 0.706 nan 8.210 nan 0.000 0.418 109 I N 0.902 121.553 120.570 0.136 0.000 2.756 109 I HA -0.252 3.918 4.170 -0.001 0.000 0.262 109 I C 1.469 177.651 176.117 0.108 0.000 1.225 109 I CA 1.472 62.842 61.300 0.117 0.000 1.472 109 I CB -0.450 37.605 38.000 0.090 0.000 1.094 109 I HN 0.227 nan 8.210 nan 0.000 0.454 110 D N 0.642 121.124 120.400 0.135 0.000 2.348 110 D HA 0.188 4.828 4.640 -0.001 0.000 0.211 110 D C 0.966 177.313 176.300 0.079 0.000 0.998 110 D CA 0.330 54.424 54.000 0.158 0.000 0.873 110 D CB -0.098 40.855 40.800 0.255 0.000 0.925 110 D HN 0.264 nan 8.370 nan 0.000 0.524 111 A N 1.228 123.902 122.820 -0.243 0.000 2.477 111 A HA 0.361 4.680 4.320 -0.001 0.000 0.246 111 A C 1.008 178.515 177.584 -0.128 0.000 1.078 111 A CA -0.222 51.424 52.037 -0.651 0.000 0.770 111 A CB 0.031 18.202 19.000 -1.381 0.000 1.011 111 A HN 0.174 nan 8.150 nan 0.000 0.494 112 T N -0.169 114.345 114.554 -0.066 0.000 2.788 112 T HA 0.235 4.584 4.350 -0.001 0.000 0.287 112 T C 0.937 175.732 174.700 0.159 0.000 1.007 112 T CA 0.294 62.432 62.100 0.063 0.000 1.005 112 T CB 0.839 69.743 68.868 0.059 0.000 1.012 112 T HN 0.724 nan 8.240 nan 0.000 0.530 113 E N -0.078 120.214 120.200 0.152 0.000 2.110 113 E HA -0.207 4.143 4.350 -0.001 0.000 0.193 113 E C 2.012 178.708 176.600 0.161 0.000 0.988 113 E CA 1.260 57.763 56.400 0.171 0.000 0.804 113 E CB -0.027 29.723 29.700 0.083 0.000 0.745 113 E HN 0.864 nan 8.360 nan 0.000 0.458 114 E N -0.152 120.109 120.200 0.102 0.000 2.077 114 E HA -0.169 4.181 4.350 -0.001 0.000 0.193 114 E C 2.080 178.726 176.600 0.076 0.000 0.989 114 E CA 1.121 57.568 56.400 0.079 0.000 0.800 114 E CB 0.164 29.898 29.700 0.057 0.000 0.746 114 E HN 0.144 nan 8.360 nan 0.000 0.452 115 V N 0.112 120.048 119.914 0.036 0.000 2.287 115 V HA -0.261 3.859 4.120 -0.001 0.000 0.248 115 V C 1.834 177.891 176.094 -0.061 0.000 1.053 115 V CA 2.109 64.379 62.300 -0.049 0.000 1.027 115 V CB -0.640 31.059 31.823 -0.206 0.000 0.646 115 V HN 0.459 nan 8.190 nan 0.000 0.447 116 W N 0.197 121.475 121.300 -0.037 0.000 2.358 116 W HA -0.152 4.507 4.660 -0.001 0.000 0.303 116 W C 2.384 178.915 176.519 0.020 0.000 1.208 116 W CA 1.372 58.705 57.345 -0.021 0.000 1.274 116 W CB -0.392 29.043 29.460 -0.042 0.000 1.138 116 W HN 0.266 nan 8.180 nan 0.000 0.515 117 D N -0.001 120.548 120.400 0.249 0.000 2.117 117 D HA -0.183 4.457 4.640 -0.001 0.000 0.197 117 D C 1.862 178.262 176.300 0.167 0.000 0.987 117 D CA 1.458 55.563 54.000 0.175 0.000 0.829 117 D CB -0.473 40.392 40.800 0.109 0.000 0.961 117 D HN 0.014 nan 8.370 nan 0.000 0.460 118 K N 0.948 121.428 120.400 0.134 0.000 2.026 118 K HA -0.034 4.285 4.320 -0.001 0.000 0.208 118 K C 2.092 178.791 176.600 0.166 0.000 1.048 118 K CA 0.867 57.238 56.287 0.140 0.000 0.929 118 K CB -0.551 32.013 32.500 0.107 0.000 0.713 118 K HN 0.113 nan 8.250 nan 0.000 0.439 119 I N 0.412 121.059 120.570 0.128 0.000 2.179 119 I HA -0.264 3.906 4.170 -0.001 0.000 0.242 119 I C 2.071 178.272 176.117 0.140 0.000 1.088 119 I CA 1.127 62.499 61.300 0.119 0.000 1.357 119 I CB -0.188 37.835 38.000 0.038 0.000 1.051 119 I HN 0.131 nan 8.210 nan 0.000 0.409 120 L N -0.413 120.920 121.223 0.183 0.000 2.141 120 L HA -0.235 4.105 4.340 -0.001 0.000 0.209 120 L C 2.623 179.574 176.870 0.136 0.000 1.094 120 L CA 1.236 56.175 54.840 0.166 0.000 0.763 120 L CB -0.765 41.410 42.059 0.193 0.000 0.908 120 L HN 0.319 nan 8.230 nan 0.000 0.437 121 H N -0.488 118.632 119.070 0.084 0.000 2.307 121 H HA -0.103 4.452 4.556 -0.001 0.000 0.303 121 H C 2.090 177.457 175.328 0.065 0.000 1.073 121 H CA 1.814 57.904 56.048 0.071 0.000 1.338 121 H CB 0.105 29.913 29.762 0.077 0.000 1.389 121 H HN -0.035 nan 8.280 nan 0.000 0.503 122 V N 0.769 120.747 119.914 0.107 0.000 2.407 122 V HA -0.169 3.950 4.120 -0.001 0.000 0.245 122 V C 1.760 177.843 176.094 -0.018 0.000 1.041 122 V CA 1.859 64.180 62.300 0.035 0.000 1.040 122 V CB -0.332 31.543 31.823 0.086 0.000 0.671 122 V HN 0.511 nan 8.190 nan 0.000 0.455 123 N N -0.369 118.342 118.700 0.018 0.000 2.333 123 N HA -0.028 4.711 4.740 -0.001 0.000 0.178 123 N C 1.424 176.920 175.510 -0.025 0.000 1.018 123 N CA 1.080 54.131 53.050 0.001 0.000 0.882 123 N CB 0.177 38.675 38.487 0.018 0.000 0.984 123 N HN 0.375 nan 8.380 nan 0.000 0.434 124 V N 0.373 120.273 119.914 -0.023 0.000 2.870 124 V HA 0.098 4.217 4.120 -0.001 0.000 0.232 124 V C 1.865 177.925 176.094 -0.056 0.000 1.161 124 V CA 0.472 62.754 62.300 -0.029 0.000 1.204 124 V CB -0.187 31.635 31.823 -0.002 0.000 1.003 124 V HN -0.000 nan 8.190 nan 0.000 0.499 125 K N 1.149 121.501 120.400 -0.080 0.000 2.032 125 K HA -0.117 4.202 4.320 -0.001 0.000 0.209 125 K C 2.241 178.742 176.600 -0.164 0.000 1.048 125 K CA 1.661 57.876 56.287 -0.120 0.000 0.927 125 K CB -0.466 31.944 32.500 -0.151 0.000 0.712 125 K HN 0.436 nan 8.250 nan 0.000 0.441 126 A N 0.958 123.638 122.820 -0.234 0.000 1.978 126 A HA -0.174 4.146 4.320 -0.001 0.000 0.220 126 A C 2.177 179.707 177.584 -0.090 0.000 1.170 126 A CA 2.066 53.998 52.037 -0.175 0.000 0.636 126 A CB -0.936 17.967 19.000 -0.161 0.000 0.810 126 A HN 0.286 nan 8.150 nan 0.000 0.448 127 T N -0.886 113.623 114.554 -0.075 0.000 2.674 127 T HA -0.137 4.213 4.350 -0.001 0.000 0.265 127 T C 1.852 176.528 174.700 -0.040 0.000 1.039 127 T CA 1.549 63.619 62.100 -0.049 0.000 1.150 127 T CB -0.557 68.285 68.868 -0.043 0.000 0.864 127 T HN 0.197 nan 8.240 nan 0.000 0.427 128 V N 1.188 121.077 119.914 -0.043 0.000 2.515 128 V HA -0.025 4.095 4.120 -0.001 0.000 0.250 128 V C 2.210 178.288 176.094 -0.028 0.000 1.058 128 V CA 1.380 63.661 62.300 -0.031 0.000 1.064 128 V CB -0.484 31.322 31.823 -0.028 0.000 0.675 128 V HN 0.462 nan 8.190 nan 0.000 0.461 129 L N -1.220 119.981 121.223 -0.036 0.000 2.109 129 L HA -0.132 4.208 4.340 -0.001 0.000 0.207 129 L C 2.476 179.336 176.870 -0.017 0.000 1.086 129 L CA 1.687 56.513 54.840 -0.025 0.000 0.760 129 L CB -0.565 41.476 42.059 -0.030 0.000 0.910 129 L HN 0.382 nan 8.230 nan 0.000 0.437 130 M N -0.181 119.406 119.600 -0.022 0.000 2.159 130 M HA -0.152 4.327 4.480 -0.001 0.000 0.263 130 M C 2.192 178.486 176.300 -0.010 0.000 1.063 130 M CA 1.953 57.245 55.300 -0.013 0.000 1.110 130 M CB -0.486 32.104 32.600 -0.017 0.000 1.374 130 M HN 0.060 nan 8.290 nan 0.000 0.411 131 T N 0.112 114.657 114.554 -0.014 0.000 2.746 131 T HA -0.177 4.172 4.350 -0.001 0.000 0.267 131 T C 1.809 176.504 174.700 -0.008 0.000 1.039 131 T CA 1.635 63.728 62.100 -0.011 0.000 1.142 131 T CB -0.298 68.562 68.868 -0.014 0.000 0.866 131 T HN 0.445 nan 8.240 nan 0.000 0.444 132 K N 1.139 121.535 120.400 -0.008 0.000 2.103 132 K HA -0.069 4.251 4.320 -0.001 0.000 0.207 132 K C 2.432 179.031 176.600 -0.001 0.000 1.048 132 K CA 1.306 57.590 56.287 -0.004 0.000 0.930 132 K CB -0.305 32.193 32.500 -0.004 0.000 0.716 132 K HN 0.302 nan 8.250 nan 0.000 0.444 133 A N 0.736 123.556 122.820 0.000 0.000 2.015 133 A HA -0.091 4.228 4.320 -0.001 0.000 0.219 133 A C 2.049 179.635 177.584 0.004 0.000 1.163 133 A CA 1.648 53.687 52.037 0.004 0.000 0.646 133 A CB -0.382 18.622 19.000 0.006 0.000 0.806 133 A HN 0.315 nan 8.150 nan 0.000 0.448 134 V N -3.978 115.938 119.914 0.003 0.000 3.471 134 V HA 0.053 4.173 4.120 -0.001 0.000 0.258 134 V C 1.960 178.056 176.094 0.003 0.000 1.192 134 V CA 1.015 63.318 62.300 0.005 0.000 1.116 134 V CB -0.481 31.345 31.823 0.005 0.000 0.792 134 V HN 0.106 nan 8.190 nan 0.000 0.459 135 V N 1.386 121.301 119.914 0.000 0.000 2.287 135 V HA -0.104 4.016 4.120 -0.001 0.000 0.248 135 V C 0.440 176.534 176.094 0.001 0.000 1.053 135 V CA 3.056 65.356 62.300 -0.001 0.000 1.027 135 V CB -1.602 30.220 31.823 -0.003 0.000 0.646 135 V HN 0.515 nan 8.190 nan 0.000 0.447 136 P HA -0.114 nan 4.420 nan 0.000 0.218 136 P C 1.547 178.849 177.300 0.004 0.000 1.149 136 P CA 1.150 64.251 63.100 0.002 0.000 0.817 136 P CB -0.021 31.680 31.700 0.003 0.000 0.785 137 E N -0.761 119.442 120.200 0.005 0.000 2.072 137 E HA -0.084 4.266 4.350 -0.001 0.000 0.191 137 E C 2.037 178.642 176.600 0.007 0.000 0.985 137 E CA 1.145 57.550 56.400 0.008 0.000 0.801 137 E CB -0.715 28.992 29.700 0.011 0.000 0.750 137 E HN 0.352 nan 8.360 nan 0.000 0.452 138 M N 0.428 120.031 119.600 0.005 0.000 2.159 138 M HA -0.141 4.339 4.480 -0.001 0.000 0.263 138 M C 2.042 178.344 176.300 0.002 0.000 1.063 138 M CA 1.273 56.575 55.300 0.003 0.000 1.110 138 M CB -0.268 32.332 32.600 0.000 0.000 1.374 138 M HN 0.040 nan 8.290 nan 0.000 0.411 139 E N 0.558 120.759 120.200 0.002 0.000 2.118 139 E HA -0.207 4.142 4.350 -0.001 0.000 0.195 139 E C 1.872 178.474 176.600 0.003 0.000 0.992 139 E CA 1.159 57.560 56.400 0.002 0.000 0.804 139 E CB -0.107 29.594 29.700 0.001 0.000 0.741 139 E HN 0.492 nan 8.360 nan 0.000 0.458 140 K N 0.234 120.637 120.400 0.004 0.000 2.209 140 K HA -0.062 4.258 4.320 -0.001 0.000 0.204 140 K C 1.796 178.399 176.600 0.005 0.000 1.048 140 K CA 0.671 56.961 56.287 0.005 0.000 0.940 140 K CB 0.126 32.629 32.500 0.005 0.000 0.729 140 K HN -0.028 nan 8.250 nan 0.000 0.451 141 R N -0.541 119.963 120.500 0.006 0.000 2.317 141 R HA 0.072 4.412 4.340 -0.001 0.000 0.208 141 R C 1.102 177.405 176.300 0.004 0.000 0.914 141 R CA 0.781 56.885 56.100 0.006 0.000 1.060 141 R CB 0.542 30.847 30.300 0.007 0.000 1.015 141 R HN 0.420 nan 8.270 nan 0.000 0.498 142 G N 0.157 108.959 108.800 0.003 0.000 2.157 142 G HA2 -0.185 3.775 3.960 -0.001 0.000 0.239 142 G HA3 -0.185 3.775 3.960 -0.001 0.000 0.239 142 G C 0.376 175.276 174.900 0.001 0.000 0.982 142 G CA 0.203 45.304 45.100 0.003 0.000 0.650 142 G HN 0.792 nan 8.290 nan 0.000 0.527 143 G N -2.312 106.488 108.800 -0.000 0.000 2.369 143 G HA2 0.678 4.638 3.960 -0.001 0.000 0.295 143 G HA3 0.678 4.638 3.960 -0.001 0.000 0.295 143 G C 0.178 175.075 174.900 -0.005 0.000 1.298 143 G CA 1.036 46.134 45.100 -0.003 0.000 0.940 143 G HN 2.362 nan 8.290 nan 0.000 0.536 144 G N -1.728 107.066 108.800 -0.010 0.000 2.428 144 G HA2 0.768 4.727 3.960 -0.001 0.000 0.304 144 G HA3 0.768 4.727 3.960 -0.001 0.000 0.304 144 G C -1.173 173.715 174.900 -0.020 0.000 1.303 144 G CA 0.931 46.023 45.100 -0.013 0.000 0.825 144 G HN 1.929 nan 8.290 nan 0.000 0.484 145 S N -1.404 114.282 115.700 -0.022 0.000 2.547 145 S HA 0.709 5.178 4.470 -0.001 0.000 0.281 145 S C -1.090 173.497 174.600 -0.022 0.000 1.118 145 S CA -0.479 57.704 58.200 -0.029 0.000 0.947 145 S CB 1.670 64.844 63.200 -0.043 0.000 1.053 145 S HN 1.046 nan 8.310 nan 0.000 0.482 146 V N 5.432 125.334 119.914 -0.020 0.000 2.604 146 V HA 0.645 4.764 4.120 -0.001 0.000 0.305 146 V C -0.862 175.224 176.094 -0.013 0.000 1.043 146 V CA -0.811 61.480 62.300 -0.015 0.000 0.888 146 V CB 1.755 33.569 31.823 -0.014 0.000 0.995 146 V HN 0.791 nan 8.190 nan 0.000 0.429 147 L N 6.358 127.577 121.223 -0.008 0.000 2.376 147 L HA 0.647 4.987 4.340 -0.001 0.000 0.275 147 L C -0.917 175.954 176.870 0.002 0.000 0.987 147 L CA -0.199 54.641 54.840 -0.001 0.000 0.828 147 L CB 1.578 43.640 42.059 0.004 0.000 1.249 147 L HN 0.592 nan 8.230 nan 0.000 0.409 148 I N 4.963 125.535 120.570 0.003 0.000 2.412 148 I HA 0.359 4.529 4.170 -0.001 0.000 0.296 148 I C -0.186 175.938 176.117 0.012 0.000 0.987 148 I CA -0.875 60.425 61.300 -0.000 0.000 1.180 148 I CB 2.157 40.152 38.000 -0.009 0.000 1.340 148 I HN 0.240 nan 8.210 nan 0.000 0.455 149 V N 5.784 125.707 119.914 0.015 0.000 2.333 149 V HA 0.213 4.333 4.120 -0.001 0.000 0.274 149 V C 0.364 176.477 176.094 0.031 0.000 1.028 149 V CA 0.082 62.404 62.300 0.036 0.000 0.851 149 V CB 0.943 32.794 31.823 0.047 0.000 1.000 149 V HN 0.906 nan 8.190 nan 0.000 0.456 150 S N 3.676 119.396 115.700 0.033 0.000 3.997 150 S HA 0.697 5.167 4.470 -0.001 0.000 0.204 150 S C 0.253 174.893 174.600 0.067 0.000 1.001 150 S CA 0.320 58.523 58.200 0.005 0.000 1.662 150 S CB 1.337 64.511 63.200 -0.042 0.000 0.765 150 S HN 0.848 nan 8.310 nan 0.000 0.681 151 S N -1.226 114.514 115.700 0.068 0.000 2.558 151 S HA 0.306 4.776 4.470 -0.001 0.000 0.277 151 S C 0.062 174.752 174.600 0.151 0.000 1.143 151 S CA -0.073 58.237 58.200 0.184 0.000 0.865 151 S CB 0.959 64.322 63.200 0.272 0.000 1.102 151 S HN 0.616 nan 8.310 nan 0.000 0.454 152 V N 4.274 124.321 119.914 0.221 0.000 2.720 152 V HA 0.088 4.207 4.120 -0.001 0.000 0.256 152 V C 2.188 178.283 176.094 0.002 0.000 1.082 152 V CA 2.844 65.256 62.300 0.186 0.000 1.101 152 V CB -0.871 31.054 31.823 0.169 0.000 0.693 152 V HN 1.043 nan 8.190 nan 0.000 0.479 153 G N -0.809 107.920 108.800 -0.117 0.000 2.498 153 G HA2 -0.170 3.790 3.960 -0.001 0.000 0.219 153 G HA3 -0.170 3.790 3.960 -0.001 0.000 0.219 153 G C 1.663 176.485 174.900 -0.130 0.000 1.119 153 G CA 0.811 45.743 45.100 -0.279 0.000 0.766 153 G HN 0.698 nan 8.290 nan 0.000 0.552 154 A N -0.137 122.589 122.820 -0.156 0.000 1.972 154 A HA 0.057 4.377 4.320 -0.001 0.000 0.219 154 A C 2.061 179.405 177.584 -0.401 0.000 1.169 154 A CA 1.283 53.137 52.037 -0.304 0.000 0.635 154 A CB -0.377 18.359 19.000 -0.440 0.000 0.810 154 A HN 0.490 nan 8.150 nan 0.000 0.446 155 Y N -2.342 117.848 120.300 -0.183 0.000 2.396 155 Y HA 0.140 4.690 4.550 -0.000 0.000 0.292 155 Y C 0.622 176.230 175.900 -0.486 0.000 1.128 155 Y CA 0.496 58.390 58.100 -0.342 0.000 1.194 155 Y CB 0.421 38.631 38.460 -0.416 0.000 1.124 155 Y HN 0.281 nan 8.280 nan 0.000 0.543 156 H N 0.145 119.232 119.070 0.029 0.000 2.917 156 H HA 0.306 4.861 4.556 -0.000 0.000 0.279 156 H C -2.738 172.470 175.328 -0.200 0.000 1.211 156 H CA -3.078 52.930 56.048 -0.066 0.000 1.534 156 H CB 0.722 30.444 29.762 -0.067 0.000 1.581 156 H HN -0.005 nan 8.280 nan 0.000 0.510 157 P HA -0.022 nan 4.420 nan 0.000 0.264 157 P C -0.035 177.211 177.300 -0.090 0.000 1.193 157 P CA 0.020 63.079 63.100 -0.068 0.000 0.763 157 P CB 0.278 31.994 31.700 0.027 0.000 0.810 158 F N 4.532 124.552 119.950 0.117 0.000 2.538 158 F HA 0.168 4.695 4.527 -0.001 0.000 0.371 158 F C -1.408 174.415 175.800 0.039 0.000 1.087 158 F CA -1.698 56.355 58.000 0.088 0.000 1.250 158 F CB -0.840 38.215 39.000 0.093 0.000 1.110 158 F HN 0.231 nan 8.300 nan 0.000 0.570 159 P HA -0.022 nan 4.420 nan 0.000 0.264 159 P C 0.101 177.357 177.300 -0.074 0.000 1.183 159 P CA 0.552 63.698 63.100 0.077 0.000 0.763 159 P CB 0.328 32.096 31.700 0.113 0.000 0.807 160 N N 0.910 119.494 118.700 -0.193 0.000 2.909 160 N HA -0.164 4.575 4.740 -0.001 0.000 0.242 160 N C -0.270 174.979 175.510 -0.435 0.000 0.975 160 N CA 0.843 53.570 53.050 -0.538 0.000 0.921 160 N CB -1.274 36.423 38.487 -1.316 0.000 1.112 160 N HN 0.437 nan 8.380 nan 0.000 0.581 161 L N -0.077 121.089 121.223 -0.094 0.000 3.154 161 L HA 0.274 4.613 4.340 -0.001 0.000 0.266 161 L C 2.030 179.005 176.870 0.176 0.000 1.300 161 L CA 0.204 55.079 54.840 0.059 0.000 1.028 161 L CB 0.294 42.428 42.059 0.125 0.000 1.412 161 L HN 0.105 nan 8.230 nan 0.000 0.564 162 G N 2.046 110.924 108.800 0.131 0.000 2.586 162 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.218 162 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.218 162 G C -0.701 174.229 174.900 0.049 0.000 1.216 162 G CA 1.032 46.200 45.100 0.115 0.000 0.786 162 G HN 0.307 nan 8.290 nan 0.000 0.583 163 P HA -0.132 nan 4.420 nan 0.000 0.215 163 P C 1.536 178.739 177.300 -0.162 0.000 1.153 163 P CA 1.143 63.885 63.100 -0.597 0.000 0.853 163 P CB -0.177 30.816 31.700 -1.179 0.000 0.788 164 Y N 1.080 121.321 120.300 -0.098 0.000 2.097 164 Y HA -0.267 4.283 4.550 -0.001 0.000 0.282 164 Y C 2.008 177.947 175.900 0.066 0.000 1.152 164 Y CA 1.785 59.900 58.100 0.025 0.000 1.136 164 Y CB -1.025 37.480 38.460 0.076 0.000 0.975 164 Y HN -0.131 nan 8.280 nan 0.000 0.498 165 N N 0.101 118.892 118.700 0.153 0.000 2.069 165 N HA -0.195 4.545 4.740 -0.001 0.000 0.191 165 N C 1.986 177.479 175.510 -0.030 0.000 1.031 165 N CA 1.875 54.958 53.050 0.054 0.000 0.852 165 N CB -0.789 37.775 38.487 0.128 0.000 1.018 165 N HN 0.343 nan 8.380 nan 0.000 0.423 166 V N 1.658 121.601 119.914 0.049 0.000 2.332 166 V HA -0.224 3.896 4.120 -0.001 0.000 0.248 166 V C 2.595 178.711 176.094 0.038 0.000 1.055 166 V CA 2.013 64.366 62.300 0.088 0.000 1.038 166 V CB -0.868 31.120 31.823 0.276 0.000 0.651 166 V HN 0.469 nan 8.190 nan 0.000 0.450 167 S N -0.248 115.459 115.700 0.012 0.000 2.399 167 S HA -0.205 4.265 4.470 -0.001 0.000 0.231 167 S C 1.959 176.490 174.600 -0.116 0.000 1.022 167 S CA 1.011 59.195 58.200 -0.026 0.000 0.983 167 S CB -0.312 62.871 63.200 -0.028 0.000 0.803 167 S HN 0.484 nan 8.310 nan 0.000 0.480 168 K N 1.155 121.426 120.400 -0.215 0.000 2.103 168 K HA 0.065 4.385 4.320 -0.001 0.000 0.204 168 K C 2.326 178.814 176.600 -0.187 0.000 1.052 168 K CA 1.471 57.621 56.287 -0.228 0.000 0.945 168 K CB -1.337 30.977 32.500 -0.309 0.000 0.722 168 K HN 0.498 nan 8.250 nan 0.000 0.443 169 T N 1.695 116.147 114.554 -0.169 0.000 2.746 169 T HA -0.120 4.229 4.350 -0.001 0.000 0.267 169 T C 1.998 176.619 174.700 -0.132 0.000 1.039 169 T CA 1.482 63.472 62.100 -0.183 0.000 1.142 169 T CB -0.245 68.543 68.868 -0.133 0.000 0.866 169 T HN 0.309 nan 8.240 nan 0.000 0.444 170 A N 1.427 124.198 122.820 -0.083 0.000 1.940 170 A HA -0.048 4.272 4.320 -0.001 0.000 0.219 170 A C 2.281 179.826 177.584 -0.066 0.000 1.176 170 A CA 1.293 53.296 52.037 -0.057 0.000 0.631 170 A CB -0.918 18.068 19.000 -0.024 0.000 0.814 170 A HN 0.505 nan 8.150 nan 0.000 0.446 171 L N -0.614 120.560 121.223 -0.081 0.000 2.191 171 L HA -0.171 4.169 4.340 -0.001 0.000 0.212 171 L C 2.459 179.284 176.870 -0.076 0.000 1.103 171 L CA 0.726 55.523 54.840 -0.072 0.000 0.769 171 L CB -0.563 41.452 42.059 -0.073 0.000 0.908 171 L HN 0.405 nan 8.230 nan 0.000 0.438 172 L N -0.423 120.733 121.223 -0.113 0.000 2.012 172 L HA -0.153 4.187 4.340 -0.001 0.000 0.210 172 L C 2.694 179.527 176.870 -0.062 0.000 1.073 172 L CA 1.580 56.357 54.840 -0.105 0.000 0.748 172 L CB -1.267 40.677 42.059 -0.191 0.000 0.891 172 L HN 0.317 nan 8.230 nan 0.000 0.431 173 G N 0.028 108.790 108.800 -0.063 0.000 2.408 173 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.217 173 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.217 173 G C 1.593 176.473 174.900 -0.034 0.000 1.150 173 G CA 0.565 45.639 45.100 -0.042 0.000 0.776 173 G HN 0.199 nan 8.290 nan 0.000 0.542 174 L N 1.061 122.262 121.223 -0.037 0.000 2.046 174 L HA -0.007 4.332 4.340 -0.001 0.000 0.208 174 L C 2.907 179.762 176.870 -0.026 0.000 1.077 174 L CA 2.461 57.283 54.840 -0.030 0.000 0.747 174 L CB -0.942 41.098 42.059 -0.032 0.000 0.896 174 L HN 0.176 nan 8.230 nan 0.000 0.432 175 T N -0.265 114.273 114.554 -0.026 0.000 2.684 175 T HA -0.178 4.172 4.350 -0.001 0.000 0.267 175 T C 1.916 176.605 174.700 -0.018 0.000 1.036 175 T CA 1.540 63.629 62.100 -0.020 0.000 1.148 175 T CB -0.164 68.695 68.868 -0.014 0.000 0.863 175 T HN 0.237 nan 8.240 nan 0.000 0.436 176 K N 1.372 121.761 120.400 -0.018 0.000 2.057 176 K HA 0.017 4.336 4.320 -0.001 0.000 0.207 176 K C 2.207 178.795 176.600 -0.019 0.000 1.049 176 K CA 0.916 57.193 56.287 -0.017 0.000 0.931 176 K CB -0.547 31.944 32.500 -0.014 0.000 0.714 176 K HN 0.385 nan 8.250 nan 0.000 0.440 177 N N 0.976 119.664 118.700 -0.019 0.000 2.142 177 N HA -0.081 4.659 4.740 -0.001 0.000 0.186 177 N C 2.074 177.573 175.510 -0.018 0.000 1.023 177 N CA 0.824 53.863 53.050 -0.018 0.000 0.852 177 N CB -0.094 38.382 38.487 -0.018 0.000 0.998 177 N HN 0.114 nan 8.380 nan 0.000 0.424 178 L N 1.038 122.250 121.223 -0.019 0.000 2.046 178 L HA -0.117 4.223 4.340 -0.001 0.000 0.208 178 L C 2.575 179.433 176.870 -0.019 0.000 1.077 178 L CA 0.943 55.772 54.840 -0.018 0.000 0.747 178 L CB -0.460 41.588 42.059 -0.018 0.000 0.896 178 L HN 0.113 nan 8.230 nan 0.000 0.432 179 A N -0.415 122.392 122.820 -0.022 0.000 1.902 179 A HA -0.149 4.170 4.320 -0.001 0.000 0.217 179 A C 2.344 179.912 177.584 -0.028 0.000 1.181 179 A CA 1.757 53.778 52.037 -0.027 0.000 0.623 179 A CB -0.788 18.193 19.000 -0.031 0.000 0.818 179 A HN 0.186 nan 8.150 nan 0.000 0.443 180 V N 0.337 120.236 119.914 -0.025 0.000 2.295 180 V HA -0.196 3.924 4.120 -0.001 0.000 0.246 180 V C 2.411 178.494 176.094 -0.018 0.000 1.049 180 V CA 2.116 64.402 62.300 -0.023 0.000 1.024 180 V CB -0.630 31.181 31.823 -0.019 0.000 0.648 180 V HN 0.561 nan 8.190 nan 0.000 0.447 181 E N -0.290 119.900 120.200 -0.016 0.000 2.358 181 E HA 0.017 4.367 4.350 -0.001 0.000 0.195 181 E C 1.859 178.452 176.600 -0.012 0.000 1.010 181 E CA 0.684 57.077 56.400 -0.013 0.000 0.856 181 E CB 0.142 29.835 29.700 -0.012 0.000 0.795 181 E HN 0.520 nan 8.360 nan 0.000 0.504 182 L N -0.109 121.106 121.223 -0.014 0.000 2.640 182 L HA 0.241 4.581 4.340 -0.001 0.000 0.230 182 L C 2.207 179.070 176.870 -0.013 0.000 1.123 182 L CA 0.027 54.859 54.840 -0.012 0.000 0.900 182 L CB -0.045 42.006 42.059 -0.013 0.000 1.146 182 L HN -0.029 nan 8.230 nan 0.000 0.484 183 A N 1.472 124.283 122.820 -0.015 0.000 1.940 183 A HA -0.108 4.211 4.320 -0.001 0.000 0.219 183 A C -0.124 177.456 177.584 -0.007 0.000 1.176 183 A CA 1.537 53.565 52.037 -0.015 0.000 0.631 183 A CB -1.534 17.453 19.000 -0.021 0.000 0.814 183 A HN 0.271 nan 8.150 nan 0.000 0.446 184 P HA -0.099 nan 4.420 nan 0.000 0.222 184 P C 1.065 178.365 177.300 -0.000 0.000 1.147 184 P CA 0.946 64.045 63.100 -0.001 0.000 0.790 184 P CB -0.050 31.649 31.700 -0.002 0.000 0.780 185 R N -1.516 118.982 120.500 -0.003 0.000 2.310 185 R HA 0.116 4.456 4.340 -0.001 0.000 0.202 185 R C 0.267 176.566 176.300 -0.002 0.000 0.933 185 R CA 0.010 56.109 56.100 -0.002 0.000 1.054 185 R CB -0.685 29.613 30.300 -0.003 0.000 0.985 185 R HN 0.023 nan 8.270 nan 0.000 0.489 186 N N 0.691 119.390 118.700 -0.002 0.000 2.754 186 N HA -0.181 4.558 4.740 -0.001 0.000 0.248 186 N C -1.245 174.261 175.510 -0.007 0.000 1.093 186 N CA 0.599 53.648 53.050 -0.001 0.000 0.699 186 N CB -0.989 37.499 38.487 0.003 0.000 1.016 186 N HN 0.242 nan 8.380 nan 0.000 0.552 187 I N 0.969 121.533 120.570 -0.010 0.000 2.362 187 I HA 0.301 4.470 4.170 -0.001 0.000 0.289 187 I C 0.695 176.800 176.117 -0.020 0.000 0.994 187 I CA -0.671 60.620 61.300 -0.014 0.000 1.158 187 I CB 1.348 39.340 38.000 -0.012 0.000 1.315 187 I HN -0.022 nan 8.210 nan 0.000 0.451 188 R N 4.806 125.291 120.500 -0.026 0.000 2.457 188 R HA 0.726 5.066 4.340 -0.001 0.000 0.284 188 R C -1.120 175.162 176.300 -0.030 0.000 1.024 188 R CA -0.723 55.356 56.100 -0.033 0.000 1.025 188 R CB 1.942 32.216 30.300 -0.043 0.000 1.063 188 R HN 0.331 nan 8.270 nan 0.000 0.493 189 V N 3.176 123.073 119.914 -0.029 0.000 2.569 189 V HA 0.356 4.475 4.120 -0.001 0.000 0.301 189 V C -0.605 175.478 176.094 -0.019 0.000 1.044 189 V CA -0.939 61.348 62.300 -0.022 0.000 0.874 189 V CB 1.651 33.462 31.823 -0.020 0.000 1.002 189 V HN 0.802 nan 8.190 nan 0.000 0.424 190 N N 1.652 120.345 118.700 -0.011 0.000 2.761 190 N HA 0.695 5.435 4.740 -0.001 0.000 0.283 190 N C -1.471 174.045 175.510 0.011 0.000 1.377 190 N CA -0.366 52.685 53.050 0.001 0.000 0.791 190 N CB 2.404 40.894 38.487 0.005 0.000 1.540 190 N HN 0.701 nan 8.380 nan 0.000 0.539 191 C N 1.012 120.328 119.300 0.026 0.000 2.686 191 C HA 0.611 5.071 4.460 -0.001 0.000 0.318 191 C C -1.224 173.799 174.990 0.054 0.000 1.160 191 C CA -0.717 58.321 59.018 0.032 0.000 1.396 191 C CB 0.315 28.070 27.740 0.026 0.000 1.924 191 C HN 0.660 nan 8.230 nan 0.000 0.471 192 L N 5.734 126.991 121.223 0.056 0.000 2.282 192 L HA 0.784 5.124 4.340 -0.001 0.000 0.288 192 L C 0.112 177.034 176.870 0.088 0.000 1.033 192 L CA 0.116 55.000 54.840 0.073 0.000 0.807 192 L CB 1.339 43.438 42.059 0.067 0.000 1.209 192 L HN 0.886 nan 8.230 nan 0.000 0.423 193 A N 6.962 129.850 122.820 0.114 0.000 2.644 193 A HA 0.727 5.047 4.320 -0.001 0.000 0.343 193 A C -2.624 175.053 177.584 0.155 0.000 1.324 193 A CA -1.418 50.706 52.037 0.144 0.000 0.846 193 A CB -0.288 18.838 19.000 0.210 0.000 1.128 193 A HN 0.595 nan 8.150 nan 0.000 0.484 194 P HA 0.301 nan 4.420 nan 0.000 0.272 194 P C 0.925 178.355 177.300 0.217 0.000 1.223 194 P CA 0.222 63.419 63.100 0.162 0.000 0.784 194 P CB 1.177 32.971 31.700 0.158 0.000 0.923 195 G N 1.622 110.536 108.800 0.189 0.000 2.928 195 G HA2 0.215 4.175 3.960 -0.001 0.000 0.163 195 G HA3 0.215 4.175 3.960 -0.001 0.000 0.163 195 G C -0.569 174.472 174.900 0.235 0.000 1.573 195 G CA -0.608 44.637 45.100 0.242 0.000 1.084 195 G HN 0.493 nan 8.290 nan 0.000 0.569 196 L N 1.471 122.797 121.223 0.172 0.000 2.312 196 L HA 0.291 4.631 4.340 -0.001 0.000 0.287 196 L C -0.773 176.090 176.870 -0.011 0.000 1.091 196 L CA -0.450 54.432 54.840 0.070 0.000 0.846 196 L CB 0.070 42.162 42.059 0.055 0.000 1.219 196 L HN 0.130 nan 8.230 nan 0.000 0.439 197 I N 4.445 125.016 120.570 0.002 0.000 2.377 197 I HA 0.229 4.399 4.170 -0.001 0.000 0.293 197 I C 0.336 176.404 176.117 -0.081 0.000 0.987 197 I CA -0.777 60.501 61.300 -0.036 0.000 1.185 197 I CB 1.556 39.580 38.000 0.039 0.000 1.341 197 I HN 0.451 nan 8.210 nan 0.000 0.455 198 K N 5.065 125.308 120.400 -0.262 0.000 2.351 198 K HA 0.230 4.550 4.320 -0.001 0.000 0.287 198 K C 0.265 176.905 176.600 0.067 0.000 1.068 198 K CA 0.113 56.160 56.287 -0.400 0.000 0.998 198 K CB 0.159 32.246 32.500 -0.689 0.000 0.968 198 K HN 0.842 nan 8.250 nan 0.000 0.464 199 T N -1.451 113.330 114.554 0.378 0.000 2.787 199 T HA 0.223 4.572 4.350 -0.001 0.000 0.297 199 T C 0.693 175.612 174.700 0.366 0.000 1.221 199 T CA -1.038 61.258 62.100 0.326 0.000 1.006 199 T CB 1.043 70.053 68.868 0.236 0.000 1.328 199 T HN 0.231 nan 8.240 nan 0.000 0.509 200 N N -0.183 118.652 118.700 0.225 0.000 2.120 200 N HA -0.031 4.709 4.740 -0.001 0.000 0.188 200 N C 1.290 176.883 175.510 0.138 0.000 1.024 200 N CA 0.982 54.110 53.050 0.130 0.000 0.852 200 N CB -0.595 37.950 38.487 0.096 0.000 1.003 200 N HN 0.572 nan 8.380 nan 0.000 0.424 201 F N 2.009 121.969 119.950 0.017 0.000 2.216 201 F HA -0.100 4.427 4.527 -0.000 0.000 0.300 201 F C 2.292 178.061 175.800 -0.052 0.000 1.085 201 F CA 1.167 59.153 58.000 -0.022 0.000 1.326 201 F CB -0.368 38.632 39.000 0.001 0.000 1.027 201 F HN 0.030 nan 8.300 nan 0.000 0.497 202 S N -1.082 114.632 115.700 0.024 0.000 2.556 202 S HA -0.016 4.453 4.470 -0.001 0.000 0.216 202 S C 1.825 176.351 174.600 -0.124 0.000 0.970 202 S CA 0.198 58.363 58.200 -0.059 0.000 0.912 202 S CB -0.464 62.831 63.200 0.159 0.000 0.790 202 S HN 0.625 nan 8.310 nan 0.000 0.504 203 Q N 1.422 121.047 119.800 -0.290 0.000 2.135 203 Q HA -0.116 4.223 4.340 -0.001 0.000 0.204 203 Q C 1.682 177.073 176.000 -1.015 0.000 0.981 203 Q CA 2.000 57.218 55.803 -0.975 0.000 0.856 203 Q CB -0.388 27.983 28.738 -0.612 0.000 0.902 203 Q HN 0.537 nan 8.270 nan 0.000 0.425 204 V N 1.230 120.813 119.914 -0.552 0.000 2.490 204 V HA -0.262 3.858 4.120 -0.001 0.000 0.250 204 V C 2.257 178.140 176.094 -0.351 0.000 1.061 204 V CA 1.367 63.413 62.300 -0.424 0.000 1.064 204 V CB -0.524 31.097 31.823 -0.338 0.000 0.670 204 V HN 0.399 nan 8.190 nan 0.000 0.461 205 L N -0.093 120.953 121.223 -0.294 0.000 2.362 205 L HA -0.095 4.245 4.340 -0.001 0.000 0.219 205 L C 1.920 178.824 176.870 0.056 0.000 1.134 205 L CA 1.243 56.036 54.840 -0.079 0.000 0.807 205 L CB -0.351 41.701 42.059 -0.012 0.000 0.927 205 L HN 0.713 nan 8.230 nan 0.000 0.447 206 W N -1.215 120.057 121.300 -0.047 0.000 2.007 206 W HA 0.228 4.888 4.660 -0.001 0.000 0.301 206 W C 1.524 178.029 176.519 -0.024 0.000 0.887 206 W CA -0.323 57.009 57.345 -0.022 0.000 1.625 206 W CB -1.004 28.444 29.460 -0.019 0.000 1.078 206 W HN 0.120 nan 8.180 nan 0.000 0.502 207 M N 0.882 120.285 119.600 -0.329 0.000 2.067 207 M HA 0.018 4.498 4.480 -0.001 0.000 0.260 207 M C -0.190 176.073 176.300 -0.062 0.000 1.069 207 M CA 1.560 56.683 55.300 -0.296 0.000 1.117 207 M CB -0.947 31.439 32.600 -0.357 0.000 1.334 207 M HN -0.352 nan 8.290 nan 0.000 0.407 208 D N 1.817 122.189 120.400 -0.046 0.000 2.382 208 D HA 0.147 4.787 4.640 -0.001 0.000 0.245 208 D C 0.751 177.085 176.300 0.056 0.000 1.120 208 D CA 0.064 54.062 54.000 -0.004 0.000 0.890 208 D CB 1.283 42.069 40.800 -0.023 0.000 1.201 208 D HN 0.241 nan 8.370 nan 0.000 0.433 209 K N 1.339 121.772 120.400 0.056 0.000 2.152 209 K HA -0.158 4.162 4.320 -0.001 0.000 0.206 209 K C 1.704 178.348 176.600 0.072 0.000 1.048 209 K CA 1.190 57.520 56.287 0.072 0.000 0.933 209 K CB 0.058 32.589 32.500 0.052 0.000 0.721 209 K HN 0.403 nan 8.250 nan 0.000 0.447 210 A N 1.298 124.150 122.820 0.053 0.000 1.898 210 A HA -0.134 4.186 4.320 -0.001 0.000 0.216 210 A C 2.084 179.722 177.584 0.091 0.000 1.181 210 A CA 1.130 53.201 52.037 0.057 0.000 0.620 210 A CB -0.334 18.680 19.000 0.022 0.000 0.819 210 A HN 0.154 nan 8.150 nan 0.000 0.442 211 R N -0.405 120.140 120.500 0.075 0.000 2.092 211 R HA -0.103 4.237 4.340 -0.001 0.000 0.231 211 R C 2.323 178.741 176.300 0.197 0.000 1.119 211 R CA 1.470 57.639 56.100 0.116 0.000 0.970 211 R CB -0.179 30.150 30.300 0.047 0.000 0.864 211 R HN 0.506 nan 8.270 nan 0.000 0.440 212 K N 0.640 121.147 120.400 0.179 0.000 2.057 212 K HA -0.207 4.112 4.320 -0.001 0.000 0.207 212 K C 1.645 178.332 176.600 0.146 0.000 1.049 212 K CA 1.729 58.137 56.287 0.201 0.000 0.931 212 K CB 0.064 32.687 32.500 0.204 0.000 0.714 212 K HN 0.038 nan 8.250 nan 0.000 0.440 213 E N -0.610 119.668 120.200 0.130 0.000 2.152 213 E HA -0.146 4.204 4.350 -0.001 0.000 0.192 213 E C 1.706 178.377 176.600 0.118 0.000 0.983 213 E CA 0.689 57.148 56.400 0.099 0.000 0.818 213 E CB -0.207 29.542 29.700 0.082 0.000 0.758 213 E HN 0.365 nan 8.360 nan 0.000 0.467 214 Y N -0.057 120.271 120.300 0.047 0.000 2.242 214 Y HA -0.208 4.341 4.550 -0.001 0.000 0.291 214 Y C 1.743 177.679 175.900 0.060 0.000 1.137 214 Y CA 1.421 59.550 58.100 0.047 0.000 1.181 214 Y CB 0.006 38.493 38.460 0.046 0.000 0.989 214 Y HN 0.041 nan 8.280 nan 0.000 0.527 215 M N 0.537 120.194 119.600 0.094 0.000 2.117 215 M HA -0.193 4.287 4.480 -0.001 0.000 0.262 215 M C 1.977 178.256 176.300 -0.035 0.000 1.065 215 M CA 1.716 57.033 55.300 0.027 0.000 1.114 215 M CB -1.003 31.683 32.600 0.143 0.000 1.361 215 M HN 0.246 nan 8.290 nan 0.000 0.408 216 K N -0.120 120.276 120.400 -0.007 0.000 2.097 216 K HA -0.145 4.174 4.320 -0.001 0.000 0.206 216 K C 1.986 178.555 176.600 -0.052 0.000 1.049 216 K CA 1.158 57.434 56.287 -0.018 0.000 0.933 216 K CB -0.083 32.416 32.500 -0.003 0.000 0.717 216 K HN 0.438 nan 8.250 nan 0.000 0.442 217 E N 0.204 120.353 120.200 -0.084 0.000 2.072 217 E HA -0.131 4.218 4.350 -0.001 0.000 0.190 217 E C 2.122 178.629 176.600 -0.155 0.000 0.982 217 E CA 0.892 57.231 56.400 -0.101 0.000 0.803 217 E CB 0.039 29.688 29.700 -0.085 0.000 0.755 217 E HN 0.131 nan 8.360 nan 0.000 0.453 218 S N 0.528 116.060 115.700 -0.280 0.000 2.368 218 S HA -0.065 4.405 4.470 -0.001 0.000 0.224 218 S C 1.894 176.416 174.600 -0.130 0.000 1.029 218 S CA 0.765 58.796 58.200 -0.282 0.000 0.988 218 S CB -0.029 62.874 63.200 -0.495 0.000 0.838 218 S HN 0.159 nan 8.310 nan 0.000 0.462 219 L N 0.517 121.694 121.223 -0.076 0.000 2.492 219 L HA 0.292 4.632 4.340 -0.001 0.000 0.223 219 L C 0.620 177.476 176.870 -0.023 0.000 1.132 219 L CA 0.184 55.017 54.840 -0.011 0.000 0.850 219 L CB -0.252 41.842 42.059 0.058 0.000 0.966 219 L HN 0.276 nan 8.230 nan 0.000 0.454 220 R N 1.068 121.543 120.500 -0.041 0.000 3.261 220 R HA -0.155 4.185 4.340 -0.001 0.000 0.257 220 R C -0.529 175.759 176.300 -0.019 0.000 1.014 220 R CA 0.523 56.602 56.100 -0.034 0.000 0.681 220 R CB -2.238 28.039 30.300 -0.038 0.000 1.155 220 R HN 0.482 nan 8.270 nan 0.000 0.424 221 I N -4.012 116.549 120.570 -0.015 0.000 2.740 221 I HA 0.434 4.604 4.170 -0.001 0.000 0.303 221 I C 1.032 177.140 176.117 -0.015 0.000 1.044 221 I CA -1.331 59.963 61.300 -0.010 0.000 1.064 221 I CB 2.086 40.086 38.000 -0.001 0.000 1.249 221 I HN -0.057 nan 8.210 nan 0.000 0.433 222 R N 1.821 122.311 120.500 -0.016 0.000 2.173 222 R HA 0.193 4.532 4.340 -0.001 0.000 0.208 222 R C 0.203 176.489 176.300 -0.023 0.000 1.035 222 R CA 0.556 56.645 56.100 -0.018 0.000 1.004 222 R CB 0.170 30.460 30.300 -0.017 0.000 0.917 222 R HN 0.708 nan 8.270 nan 0.000 0.462 223 R N -0.322 120.160 120.500 -0.030 0.000 2.764 223 R HA 0.343 4.683 4.340 -0.001 0.000 0.270 223 R C -1.140 175.122 176.300 -0.064 0.000 1.014 223 R CA -0.844 55.227 56.100 -0.048 0.000 0.904 223 R CB 0.893 31.164 30.300 -0.049 0.000 1.236 223 R HN -0.152 nan 8.270 nan 0.000 0.466 224 L N 1.302 122.460 121.223 -0.108 0.000 2.417 224 L HA 0.404 4.743 4.340 -0.001 0.000 0.268 224 L C 1.057 177.846 176.870 -0.136 0.000 1.158 224 L CA -0.315 54.430 54.840 -0.157 0.000 0.819 224 L CB 0.788 42.660 42.059 -0.311 0.000 1.112 224 L HN 0.917 nan 8.230 nan 0.000 0.458 225 G N 1.439 110.173 108.800 -0.111 0.000 2.572 225 G HA2 0.203 4.163 3.960 -0.001 0.000 0.261 225 G HA3 0.203 4.163 3.960 -0.001 0.000 0.261 225 G C -0.418 174.418 174.900 -0.105 0.000 1.197 225 G CA -0.576 44.478 45.100 -0.077 0.000 0.870 225 G HN 0.673 nan 8.290 nan 0.000 0.548 226 N N 0.655 119.315 118.700 -0.066 0.000 2.335 226 N HA 0.297 5.036 4.740 -0.001 0.000 0.304 226 N C -1.907 173.593 175.510 -0.017 0.000 1.135 226 N CA -1.521 51.495 53.050 -0.057 0.000 0.817 226 N CB 2.331 40.789 38.487 -0.049 0.000 1.294 226 N HN 0.033 nan 8.380 nan 0.000 0.497 227 P HA -0.174 nan 4.420 nan 0.000 0.217 227 P C 1.003 178.314 177.300 0.018 0.000 1.151 227 P CA 1.355 64.467 63.100 0.021 0.000 0.849 227 P CB 0.473 32.190 31.700 0.028 0.000 0.787 228 E N -0.678 119.528 120.200 0.009 0.000 2.268 228 E HA -0.175 4.175 4.350 -0.001 0.000 0.195 228 E C 1.097 177.704 176.600 0.010 0.000 0.995 228 E CA 0.577 56.983 56.400 0.010 0.000 0.836 228 E CB -0.350 29.353 29.700 0.005 0.000 0.763 228 E HN 0.184 nan 8.360 nan 0.000 0.491 229 D N -0.392 120.011 120.400 0.006 0.000 2.351 229 D HA -0.122 4.517 4.640 -0.001 0.000 0.216 229 D C 1.199 177.512 176.300 0.020 0.000 0.968 229 D CA 0.633 54.637 54.000 0.007 0.000 0.899 229 D CB 0.017 40.818 40.800 0.001 0.000 0.907 229 D HN 0.308 nan 8.370 nan 0.000 0.514 230 C N -0.082 119.235 119.300 0.028 0.000 2.912 230 C HA 0.365 4.825 4.460 -0.001 0.000 0.274 230 C C 2.549 177.564 174.990 0.042 0.000 1.248 230 C CA -0.061 58.982 59.018 0.041 0.000 1.694 230 C CB -0.312 27.457 27.740 0.049 0.000 2.024 230 C HN 0.309 nan 8.230 nan 0.000 0.605 231 A N 1.245 124.086 122.820 0.034 0.000 1.930 231 A HA 0.204 4.524 4.320 -0.001 0.000 0.215 231 A C 2.326 179.937 177.584 0.045 0.000 1.176 231 A CA 1.771 53.829 52.037 0.035 0.000 0.632 231 A CB -1.036 17.979 19.000 0.026 0.000 0.819 231 A HN 0.484 nan 8.150 nan 0.000 0.445 232 G N 0.078 108.904 108.800 0.044 0.000 2.418 232 G HA2 -0.172 3.788 3.960 -0.001 0.000 0.217 232 G HA3 -0.172 3.788 3.960 -0.001 0.000 0.217 232 G C 1.465 176.425 174.900 0.099 0.000 1.158 232 G CA 1.233 46.367 45.100 0.057 0.000 0.771 232 G HN 0.448 nan 8.290 nan 0.000 0.545 233 I N 0.642 121.266 120.570 0.090 0.000 2.315 233 I HA -0.065 4.104 4.170 -0.001 0.000 0.248 233 I C 2.690 178.902 176.117 0.159 0.000 1.117 233 I CA 0.802 62.185 61.300 0.138 0.000 1.404 233 I CB -0.102 37.955 38.000 0.096 0.000 1.071 233 I HN 0.042 nan 8.210 nan 0.000 0.419 234 V N -0.364 119.609 119.914 0.098 0.000 2.307 234 V HA -0.258 3.862 4.120 -0.001 0.000 0.245 234 V C 2.654 178.783 176.094 0.058 0.000 1.045 234 V CA 2.023 64.364 62.300 0.068 0.000 1.024 234 V CB -1.015 30.836 31.823 0.046 0.000 0.651 234 V HN 0.569 nan 8.190 nan 0.000 0.449 235 S N -0.462 115.278 115.700 0.067 0.000 2.370 235 S HA -0.242 4.228 4.470 -0.001 0.000 0.226 235 S C 1.941 176.577 174.600 0.060 0.000 1.033 235 S CA 2.066 60.297 58.200 0.051 0.000 1.011 235 S CB -0.482 62.751 63.200 0.054 0.000 0.852 235 S HN 0.570 nan 8.310 nan 0.000 0.457 236 F N 2.020 121.973 119.950 0.004 0.000 2.102 236 F HA 0.022 4.548 4.527 -0.000 0.000 0.298 236 F C 1.790 177.596 175.800 0.009 0.000 1.105 236 F CA 1.554 59.558 58.000 0.006 0.000 1.239 236 F CB -0.536 38.469 39.000 0.008 0.000 0.991 236 F HN 0.196 nan 8.300 nan 0.000 0.474 237 L N -0.702 120.426 121.223 -0.159 0.000 2.201 237 L HA -0.240 4.100 4.340 -0.001 0.000 0.212 237 L C 2.263 179.007 176.870 -0.210 0.000 1.105 237 L CA 0.826 55.525 54.840 -0.235 0.000 0.775 237 L CB -0.804 41.242 42.059 -0.022 0.000 0.913 237 L HN 0.273 nan 8.230 nan 0.000 0.440 238 C N -0.691 118.526 119.300 -0.138 0.000 2.562 238 C HA 0.050 4.510 4.460 -0.001 0.000 0.266 238 C C 1.762 176.681 174.990 -0.119 0.000 1.382 238 C CA -0.198 58.761 59.018 -0.098 0.000 1.742 238 C CB -1.176 26.534 27.740 -0.049 0.000 1.812 238 C HN 0.537 nan 8.230 nan 0.000 0.559 239 S N 0.468 116.057 115.700 -0.186 0.000 2.646 239 S HA 0.285 4.755 4.470 -0.001 0.000 0.276 239 S C 0.741 175.236 174.600 -0.175 0.000 1.222 239 S CA -0.187 57.918 58.200 -0.159 0.000 1.014 239 S CB 0.850 63.965 63.200 -0.140 0.000 0.991 239 S HN 0.270 nan 8.310 nan 0.000 0.533 240 E N 0.691 120.830 120.200 -0.101 0.000 2.338 240 E HA -0.111 4.239 4.350 -0.001 0.000 0.197 240 E C 0.976 177.531 176.600 -0.074 0.000 1.007 240 E CA 0.764 57.120 56.400 -0.073 0.000 0.849 240 E CB -0.379 29.300 29.700 -0.035 0.000 0.774 240 E HN 0.822 nan 8.360 nan 0.000 0.506 241 D N 0.116 120.461 120.400 -0.092 0.000 2.310 241 D HA -0.065 4.575 4.640 -0.001 0.000 0.212 241 D C 0.834 177.071 176.300 -0.106 0.000 0.965 241 D CA 0.751 54.732 54.000 -0.032 0.000 0.879 241 D CB 0.104 40.955 40.800 0.085 0.000 0.921 241 D HN 0.088 nan 8.370 nan 0.000 0.510 242 A N -0.381 122.227 122.820 -0.355 0.000 2.577 242 A HA 0.210 4.529 4.320 -0.001 0.000 0.280 242 A C 1.802 179.322 177.584 -0.107 0.000 1.331 242 A CA 0.402 52.233 52.037 -0.343 0.000 0.935 242 A CB -0.477 18.076 19.000 -0.746 0.000 1.082 242 A HN 0.164 nan 8.150 nan 0.000 0.525 243 S N -1.385 114.299 115.700 -0.027 0.000 2.469 243 S HA -0.148 4.321 4.470 -0.001 0.000 0.238 243 S C 1.151 175.824 174.600 0.122 0.000 0.998 243 S CA 1.088 59.305 58.200 0.028 0.000 0.957 243 S CB -0.506 62.716 63.200 0.037 0.000 0.764 243 S HN 0.565 nan 8.310 nan 0.000 0.514 244 Y N 1.551 121.843 120.300 -0.013 0.000 2.571 244 Y HA 0.542 5.091 4.550 -0.001 0.000 0.275 244 Y C -0.147 175.760 175.900 0.010 0.000 1.179 244 Y CA -1.693 56.409 58.100 0.003 0.000 1.242 244 Y CB 0.063 38.532 38.460 0.015 0.000 1.126 244 Y HN 0.228 nan 8.280 nan 0.000 0.524 245 I N 0.646 121.212 120.570 -0.007 0.000 2.382 245 I HA 0.318 4.488 4.170 -0.001 0.000 0.285 245 I C -0.096 175.984 176.117 -0.063 0.000 1.007 245 I CA -0.340 60.940 61.300 -0.033 0.000 1.142 245 I CB 1.551 39.573 38.000 0.036 0.000 1.289 245 I HN -0.112 nan 8.210 nan 0.000 0.453 246 T N 3.262 117.762 114.554 -0.089 0.000 2.894 246 T HA 0.567 4.916 4.350 -0.001 0.000 0.309 246 T C 0.452 175.116 174.700 -0.059 0.000 1.208 246 T CA 0.354 62.413 62.100 -0.069 0.000 1.016 246 T CB 1.630 70.450 68.868 -0.079 0.000 1.192 246 T HN 0.934 nan 8.240 nan 0.000 0.491 247 G N 2.194 110.972 108.800 -0.037 0.000 2.153 247 G HA2 -0.174 3.786 3.960 -0.001 0.000 0.252 247 G HA3 -0.174 3.786 3.960 -0.001 0.000 0.252 247 G C -0.172 174.723 174.900 -0.009 0.000 0.994 247 G CA 0.722 45.806 45.100 -0.025 0.000 0.698 247 G HN 0.816 nan 8.290 nan 0.000 0.521 248 E N 0.428 120.628 120.200 0.001 0.000 2.179 248 E HA 0.689 5.039 4.350 -0.001 0.000 0.275 248 E C 0.027 176.651 176.600 0.041 0.000 0.945 248 E CA -0.288 56.125 56.400 0.021 0.000 0.792 248 E CB 1.008 30.722 29.700 0.023 0.000 1.125 248 E HN 0.068 nan 8.360 nan 0.000 0.397 249 T N 3.138 117.730 114.554 0.064 0.000 2.794 249 T HA 0.477 4.826 4.350 -0.001 0.000 0.280 249 T C -0.848 173.902 174.700 0.084 0.000 0.987 249 T CA -0.599 61.557 62.100 0.093 0.000 0.993 249 T CB 0.931 69.898 68.868 0.166 0.000 0.939 249 T HN 0.239 nan 8.240 nan 0.000 0.449 250 V N 4.211 124.174 119.914 0.082 0.000 2.409 250 V HA 0.350 4.470 4.120 -0.001 0.000 0.291 250 V C 0.092 176.232 176.094 0.076 0.000 1.020 250 V CA -0.860 61.480 62.300 0.066 0.000 0.848 250 V CB 1.652 33.515 31.823 0.068 0.000 0.990 250 V HN 0.687 nan 8.190 nan 0.000 0.430 251 V N 5.783 125.731 119.914 0.055 0.000 2.461 251 V HA 0.278 4.398 4.120 -0.001 0.000 0.275 251 V C 0.137 176.262 176.094 0.052 0.000 1.047 251 V CA -0.236 62.104 62.300 0.066 0.000 0.955 251 V CB 1.682 33.519 31.823 0.022 0.000 0.988 251 V HN 0.632 nan 8.190 nan 0.000 0.471 252 V N 4.782 124.738 119.914 0.069 0.000 2.250 252 V HA 0.548 4.668 4.120 -0.001 0.000 0.268 252 V C 0.906 177.039 176.094 0.064 0.000 1.043 252 V CA 0.296 62.629 62.300 0.055 0.000 0.814 252 V CB 0.849 32.705 31.823 0.056 0.000 1.072 252 V HN 1.010 nan 8.190 nan 0.000 0.451 253 G N 1.219 110.051 108.800 0.053 0.000 3.815 253 G HA2 0.450 4.409 3.960 -0.001 0.000 0.265 253 G HA3 0.450 4.409 3.960 -0.001 0.000 0.265 253 G C 1.033 175.957 174.900 0.041 0.000 1.026 253 G CA 0.417 45.556 45.100 0.065 0.000 0.868 253 G HN 1.181 nan 8.290 nan 0.000 0.476 254 G N -0.198 108.615 108.800 0.021 0.000 2.179 254 G HA2 0.198 4.158 3.960 -0.001 0.000 0.257 254 G HA3 0.198 4.158 3.960 -0.001 0.000 0.257 254 G C 1.310 176.213 174.900 0.004 0.000 1.010 254 G CA 1.269 46.373 45.100 0.007 0.000 0.736 254 G HN 1.956 nan 8.290 nan 0.000 0.513 255 G N -2.497 106.306 108.800 0.006 0.000 2.201 255 G HA2 0.026 3.986 3.960 -0.001 0.000 0.212 255 G HA3 0.026 3.986 3.960 -0.001 0.000 0.212 255 G C 0.655 175.557 174.900 0.003 0.000 0.994 255 G CA 1.101 46.201 45.100 -0.000 0.000 0.644 255 G HN 1.829 nan 8.290 nan 0.000 0.508 256 T N 1.194 115.759 114.554 0.019 0.000 2.903 256 T HA 0.549 4.898 4.350 -0.001 0.000 0.314 256 T C 1.171 175.888 174.700 0.028 0.000 1.078 256 T CA 0.997 63.111 62.100 0.024 0.000 1.114 256 T CB 0.429 69.331 68.868 0.056 0.000 0.987 256 T HN 1.579 nan 8.240 nan 0.000 0.548 257 A N 2.987 125.820 122.820 0.021 0.000 2.445 257 A HA 0.522 4.841 4.320 -0.001 0.000 0.242 257 A C 1.118 178.836 177.584 0.223 0.000 1.075 257 A CA 0.280 52.352 52.037 0.058 0.000 0.777 257 A CB 0.061 19.017 19.000 -0.074 0.000 1.013 257 A HN 1.117 nan 8.150 nan 0.000 0.493 258 S N 0.946 116.740 115.700 0.156 0.000 4.848 258 S HA 0.587 5.057 4.470 -0.001 0.000 0.151 258 S C 0.081 174.505 174.600 -0.295 0.000 1.055 258 S CA 0.207 58.351 58.200 -0.094 0.000 1.208 258 S CB 0.268 63.316 63.200 -0.253 0.000 2.035 258 S HN 1.514 nan 8.310 nan 0.000 0.792 259 R N 0.941 121.234 120.500 -0.344 0.000 2.690 259 R HA 0.549 4.888 4.340 -0.001 0.000 0.269 259 R C -1.396 174.803 176.300 -0.169 0.000 1.037 259 R CA -0.723 55.217 56.100 -0.266 0.000 0.877 259 R CB 0.010 30.059 30.300 -0.418 0.000 1.255 259 R HN 0.532 nan 8.270 nan 0.000 0.467 260 L N 0.000 121.167 121.223 -0.093 0.000 2.949 260 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 260 L CA 0.000 54.802 54.840 -0.063 0.000 0.813 260 L CB 0.000 42.039 42.059 -0.033 0.000 0.961 260 L HN 0.000 nan 8.230 nan 0.000 0.502