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 1h5x_1_B DATA FIRST_RESID 21 DATA SEQUENCE SITENTSWNK EFSAEAVNGV FVLcKSSSKS cATNNLARAS KEYLPASTFK DATA SEQUENCE IPSAIIGLET GVIKNEHQVF KWXXXXXXXX XXXXDLSLRG AIQVSAVPVF DATA SEQUENCE QQIAREVGEV RMQKYLKKFS YGNQNISGGI DKFWLEGQLR ISAVNQVEFL DATA SEQUENCE ESLFLNKLSA SKENQLIVKE ALVTEAAPEY LVHSKTGFSG VGTESNPGVA DATA SEQUENCE WWVGWVEKGT EVYFFAFNMD IDNENKLPLR KSIPTKIMAS EGIIGG 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 21 S HA 0.000 nan 4.470 nan 0.000 0.327 21 S C 0.000 174.609 174.600 0.015 0.000 1.055 21 S CA 0.000 58.206 58.200 0.010 0.000 1.107 21 S CB 0.000 63.205 63.200 0.007 0.000 0.593 22 I N 2.863 123.445 120.570 0.019 0.000 2.533 22 I HA 0.374 4.544 4.170 -0.000 0.000 0.284 22 I C 0.423 176.549 176.117 0.015 0.000 1.109 22 I CA 0.605 61.922 61.300 0.028 0.000 1.412 22 I CB 1.120 39.144 38.000 0.039 0.000 1.396 22 I HN 0.625 nan 8.210 nan 0.000 0.543 23 T N 5.834 120.393 114.554 0.008 0.000 2.928 23 T HA 0.250 4.600 4.350 -0.000 0.000 0.284 23 T C -0.295 174.380 174.700 -0.042 0.000 1.008 23 T CA -0.495 61.593 62.100 -0.020 0.000 1.057 23 T CB 1.069 69.918 68.868 -0.032 0.000 1.018 23 T HN 0.776 nan 8.240 nan 0.000 0.493 24 E N 2.276 122.440 120.200 -0.061 0.000 2.283 24 E HA 0.263 4.613 4.350 -0.000 0.000 0.271 24 E C -0.625 175.868 176.600 -0.179 0.000 1.031 24 E CA -0.681 55.669 56.400 -0.084 0.000 0.868 24 E CB 0.613 30.281 29.700 -0.053 0.000 1.094 24 E HN 0.601 nan 8.360 nan 0.000 0.401 25 N N 2.647 121.190 118.700 -0.262 0.000 2.664 25 N HA 0.037 4.777 4.740 -0.000 0.000 0.257 25 N C 0.232 175.583 175.510 -0.265 0.000 1.108 25 N CA -0.024 52.753 53.050 -0.455 0.000 0.822 25 N CB 1.122 38.897 38.487 -1.186 0.000 1.199 25 N HN 0.613 nan 8.380 nan 0.000 0.529 26 T N -0.802 113.665 114.554 -0.145 0.000 2.849 26 T HA -0.165 4.185 4.350 -0.000 0.000 0.270 26 T C 1.814 176.515 174.700 0.002 0.000 1.066 26 T CA 1.509 63.580 62.100 -0.048 0.000 1.130 26 T CB -0.011 68.835 68.868 -0.036 0.000 0.864 26 T HN 0.291 nan 8.240 nan 0.000 0.481 27 S N -0.029 115.637 115.700 -0.055 0.000 2.370 27 S HA -0.123 4.347 4.470 -0.000 0.000 0.226 27 S C 1.609 176.353 174.600 0.239 0.000 1.033 27 S CA 1.286 59.512 58.200 0.043 0.000 1.011 27 S CB -0.707 62.487 63.200 -0.010 0.000 0.852 27 S HN 0.743 nan 8.310 nan 0.000 0.457 28 W N 2.179 123.563 121.300 0.140 0.000 2.468 28 W HA 0.098 4.758 4.660 -0.000 0.000 0.262 28 W C 1.910 178.612 176.519 0.305 0.000 1.241 28 W CA -0.112 57.364 57.345 0.218 0.000 1.232 28 W CB -1.828 27.815 29.460 0.305 0.000 1.124 28 W HN 0.516 nan 8.180 nan 0.000 0.597 29 N N 0.474 119.410 118.700 0.392 0.000 2.289 29 N HA -0.163 4.577 4.740 -0.000 0.000 0.184 29 N C 1.674 177.379 175.510 0.325 0.000 1.016 29 N CA 1.229 54.458 53.050 0.298 0.000 0.872 29 N CB -0.145 38.413 38.487 0.119 0.000 0.973 29 N HN 0.124 nan 8.380 nan 0.000 0.433 30 K N 0.863 121.411 120.400 0.248 0.000 2.074 30 K HA -0.148 4.172 4.320 -0.000 0.000 0.209 30 K C 1.501 178.197 176.600 0.161 0.000 1.048 30 K CA 0.970 57.360 56.287 0.171 0.000 0.926 30 K CB 0.012 32.589 32.500 0.129 0.000 0.713 30 K HN 0.211 nan 8.250 nan 0.000 0.444 31 E N 0.158 120.465 120.200 0.179 0.000 2.204 31 E HA -0.136 4.214 4.350 -0.000 0.000 0.195 31 E C 1.892 178.472 176.600 -0.034 0.000 0.990 31 E CA 1.147 57.556 56.400 0.016 0.000 0.821 31 E CB -0.128 29.508 29.700 -0.107 0.000 0.750 31 E HN 0.301 nan 8.360 nan 0.000 0.477 32 F N 0.933 120.922 119.950 0.065 0.000 2.187 32 F HA -0.031 4.496 4.527 -0.000 0.000 0.295 32 F C 2.619 178.444 175.800 0.041 0.000 1.091 32 F CA 0.721 58.761 58.000 0.066 0.000 1.308 32 F CB -0.473 38.579 39.000 0.088 0.000 1.030 32 F HN -0.125 nan 8.300 nan 0.000 0.487 33 S N 0.274 116.118 115.700 0.241 0.000 2.368 33 S HA -0.202 4.268 4.470 -0.000 0.000 0.225 33 S C 2.377 177.023 174.600 0.077 0.000 1.030 33 S CA 1.067 59.347 58.200 0.134 0.000 0.999 33 S CB -0.783 62.483 63.200 0.110 0.000 0.844 33 S HN 0.355 nan 8.310 nan 0.000 0.459 34 A N 1.401 124.255 122.820 0.057 0.000 1.986 34 A HA -0.137 4.183 4.320 -0.000 0.000 0.220 34 A C 1.837 179.420 177.584 -0.002 0.000 1.171 34 A CA 1.346 53.392 52.037 0.015 0.000 0.640 34 A CB -0.229 18.765 19.000 -0.009 0.000 0.811 34 A HN 0.389 nan 8.150 nan 0.000 0.451 35 E N -1.762 118.437 120.200 -0.002 0.000 2.498 35 E HA 0.381 4.731 4.350 -0.000 0.000 0.203 35 E C 0.610 177.220 176.600 0.016 0.000 1.013 35 E CA 0.554 56.944 56.400 -0.016 0.000 0.927 35 E CB 0.103 29.767 29.700 -0.059 0.000 1.012 35 E HN 0.854 nan 8.360 nan 0.000 0.482 36 A N 0.698 123.546 122.820 0.047 0.000 2.791 36 A HA -0.171 4.149 4.320 -0.000 0.000 0.292 36 A C 0.188 177.817 177.584 0.074 0.000 1.487 36 A CA 0.578 52.649 52.037 0.057 0.000 0.760 36 A CB -2.206 16.814 19.000 0.033 0.000 1.031 36 A HN 0.068 nan 8.150 nan 0.000 0.503 37 V N 0.569 120.558 119.914 0.125 0.000 2.483 37 V HA 0.511 4.631 4.120 -0.000 0.000 0.295 37 V C 0.342 176.582 176.094 0.244 0.000 1.035 37 V CA -0.246 62.152 62.300 0.164 0.000 0.896 37 V CB 1.852 33.772 31.823 0.161 0.000 0.986 37 V HN 0.686 nan 8.190 nan 0.000 0.447 38 N N 3.218 122.003 118.700 0.142 0.000 2.457 38 N HA 0.706 5.446 4.740 -0.000 0.000 0.250 38 N C -0.136 175.395 175.510 0.034 0.000 0.982 38 N CA 0.438 53.532 53.050 0.072 0.000 0.941 38 N CB 1.357 39.857 38.487 0.023 0.000 1.120 38 N HN 0.950 nan 8.380 nan 0.000 0.505 39 G N 0.439 109.228 108.800 -0.017 0.000 2.490 39 G HA2 0.494 4.454 3.960 -0.000 0.000 0.308 39 G HA3 0.494 4.454 3.960 -0.000 0.000 0.308 39 G C -1.969 172.756 174.900 -0.292 0.000 1.286 39 G CA -0.291 44.728 45.100 -0.136 0.000 0.825 39 G HN 0.577 nan 8.290 nan 0.000 0.479 40 V N -0.681 119.077 119.914 -0.260 0.000 3.049 40 V HA 0.880 5.000 4.120 -0.000 0.000 0.309 40 V C -2.035 174.190 176.094 0.218 0.000 1.148 40 V CA -0.936 61.294 62.300 -0.115 0.000 0.990 40 V CB 2.066 33.852 31.823 -0.063 0.000 1.039 40 V HN 1.204 nan 8.190 nan 0.000 0.430 41 F N 4.795 124.913 119.950 0.280 0.000 2.557 41 F HA 0.791 5.318 4.527 -0.000 0.000 0.316 41 F C -1.132 174.896 175.800 0.380 0.000 1.141 41 F CA -0.633 57.636 58.000 0.449 0.000 0.922 41 F CB 2.016 41.366 39.000 0.583 0.000 1.194 41 F HN 0.348 nan 8.300 nan 0.000 0.443 42 V N 7.098 126.885 119.914 -0.211 0.000 2.448 42 V HA 0.572 4.692 4.120 -0.000 0.000 0.295 42 V C -1.232 174.618 176.094 -0.407 0.000 1.025 42 V CA -0.696 61.531 62.300 -0.122 0.000 0.859 42 V CB 1.545 33.400 31.823 0.053 0.000 0.988 42 V HN 0.655 nan 8.190 nan 0.000 0.431 43 L N 6.342 127.463 121.223 -0.169 0.000 2.409 43 L HA 0.807 5.146 4.340 -0.000 0.000 0.272 43 L C -0.739 176.255 176.870 0.207 0.000 0.980 43 L CA 0.123 54.927 54.840 -0.060 0.000 0.826 43 L CB 1.523 43.518 42.059 -0.107 0.000 1.268 43 L HN 0.783 nan 8.230 nan 0.000 0.407 44 c N 3.547 122.294 118.600 0.245 0.000 2.498 44 c HA 0.611 5.181 4.570 -0.000 0.000 0.316 44 c C -0.289 173.939 174.090 0.229 0.000 1.209 44 c CA -1.166 55.312 56.329 0.250 0.000 1.518 44 c CB 1.518 44.177 42.510 0.249 0.000 2.147 44 c HN 0.839 nan 8.230 nan 0.000 0.483 45 K N 1.596 122.077 120.400 0.135 0.000 2.185 45 K HA 0.464 4.784 4.320 -0.000 0.000 0.269 45 K C 0.889 177.427 176.600 -0.103 0.000 0.987 45 K CA 0.472 56.695 56.287 -0.107 0.000 0.865 45 K CB 0.853 33.322 32.500 -0.053 0.000 1.090 45 K HN 0.915 nan 8.250 nan 0.000 0.450 46 S N 1.760 117.318 115.700 -0.237 0.000 1.794 46 S HA -0.277 4.193 4.470 -0.000 0.000 0.226 46 S C -0.102 174.583 174.600 0.142 0.000 0.924 46 S CA 1.995 60.142 58.200 -0.087 0.000 1.546 46 S CB -1.365 61.800 63.200 -0.058 0.000 2.033 46 S HN 1.102 nan 8.310 nan 0.000 0.543 47 S N -0.514 115.289 115.700 0.171 0.000 2.656 47 S HA 0.666 5.136 4.470 -0.000 0.000 0.273 47 S C 0.548 175.203 174.600 0.092 0.000 1.168 47 S CA 0.487 58.783 58.200 0.159 0.000 0.817 47 S CB 1.164 64.400 63.200 0.059 0.000 1.146 47 S HN 1.297 nan 8.310 nan 0.000 0.475 48 S N -0.219 115.452 115.700 -0.049 0.000 2.607 48 S HA 0.147 4.617 4.470 -0.000 0.000 0.224 48 S C 0.859 175.455 174.600 -0.007 0.000 0.969 48 S CA 0.237 58.404 58.200 -0.056 0.000 0.927 48 S CB -0.521 62.592 63.200 -0.144 0.000 0.772 48 S HN 0.632 nan 8.310 nan 0.000 0.533 49 K N 1.320 121.725 120.400 0.008 0.000 2.379 49 K HA 0.289 4.609 4.320 -0.000 0.000 0.194 49 K C 0.072 176.690 176.600 0.031 0.000 1.031 49 K CA 0.197 56.492 56.287 0.013 0.000 1.037 49 K CB 0.429 32.933 32.500 0.008 0.000 0.824 49 K HN 0.218 nan 8.250 nan 0.000 0.516 50 S N 0.694 116.424 115.700 0.050 0.000 2.080 50 S HA 0.278 4.747 4.470 -0.000 0.000 0.162 50 S C -0.822 173.837 174.600 0.097 0.000 1.618 50 S CA -0.806 57.433 58.200 0.064 0.000 1.200 50 S CB 0.180 63.416 63.200 0.059 0.000 1.135 50 S HN 0.138 nan 8.310 nan 0.000 0.455 51 c N 1.848 120.502 118.600 0.091 0.000 2.470 51 c HA 1.006 5.576 4.570 -0.000 0.000 0.341 51 c C 0.622 174.784 174.090 0.120 0.000 1.190 51 c CA -0.617 55.786 56.329 0.124 0.000 1.904 51 c CB 1.008 43.579 42.510 0.103 0.000 2.354 51 c HN 0.767 nan 8.230 nan 0.000 0.509 52 A N 0.803 123.736 122.820 0.188 0.000 2.515 52 A HA 0.941 5.261 4.320 -0.000 0.000 0.296 52 A C -0.677 177.092 177.584 0.309 0.000 1.094 52 A CA -0.318 51.802 52.037 0.139 0.000 0.718 52 A CB 1.907 20.911 19.000 0.007 0.000 1.307 52 A HN 0.915 nan 8.150 nan 0.000 0.408 53 T N -0.479 114.195 114.554 0.201 0.000 2.840 53 T HA 0.338 4.688 4.350 -0.000 0.000 0.317 53 T C 0.051 174.895 174.700 0.239 0.000 1.401 53 T CA 0.023 62.331 62.100 0.346 0.000 1.028 53 T CB 1.052 70.037 68.868 0.195 0.000 1.317 53 T HN 0.912 nan 8.240 nan 0.000 0.495 54 N N 2.363 121.265 118.700 0.336 0.000 2.412 54 N HA 0.035 4.775 4.740 -0.000 0.000 0.184 54 N C 0.287 175.783 175.510 -0.023 0.000 1.101 54 N CA 0.108 53.249 53.050 0.152 0.000 0.881 54 N CB 0.009 38.582 38.487 0.143 0.000 0.969 54 N HN 0.693 nan 8.380 nan 0.000 0.459 55 N N 0.283 118.975 118.700 -0.014 0.000 2.751 55 N HA 0.110 4.850 4.740 -0.000 0.000 0.238 55 N C 0.217 175.724 175.510 -0.005 0.000 1.351 55 N CA -0.250 52.772 53.050 -0.048 0.000 0.751 55 N CB 0.732 39.148 38.487 -0.118 0.000 1.342 55 N HN -0.073 nan 8.380 nan 0.000 0.540 56 L N 2.115 123.340 121.223 0.004 0.000 2.137 56 L HA -0.210 4.130 4.340 -0.000 0.000 0.213 56 L C 2.186 179.063 176.870 0.012 0.000 1.085 56 L CA 2.086 56.935 54.840 0.014 0.000 0.760 56 L CB -0.113 41.949 42.059 0.005 0.000 0.893 56 L HN 0.663 nan 8.230 nan 0.000 0.434 57 A N -0.030 122.790 122.820 0.001 0.000 1.841 57 A HA -0.267 4.053 4.320 -0.000 0.000 0.214 57 A C 2.341 179.932 177.584 0.013 0.000 1.195 57 A CA 1.696 53.734 52.037 0.001 0.000 0.611 57 A CB -0.619 18.377 19.000 -0.007 0.000 0.835 57 A HN 0.455 nan 8.150 nan 0.000 0.443 58 R N -0.246 120.264 120.500 0.016 0.000 2.193 58 R HA -0.028 4.312 4.340 -0.000 0.000 0.229 58 R C 2.046 178.395 176.300 0.082 0.000 1.110 58 R CA 1.209 57.342 56.100 0.056 0.000 0.988 58 R CB -0.382 29.935 30.300 0.028 0.000 0.871 58 R HN 0.443 nan 8.270 nan 0.000 0.458 59 A N -0.431 122.424 122.820 0.059 0.000 2.024 59 A HA -0.097 4.222 4.320 -0.000 0.000 0.220 59 A C 1.869 179.507 177.584 0.090 0.000 1.164 59 A CA 1.837 53.923 52.037 0.083 0.000 0.643 59 A CB -0.127 18.917 19.000 0.073 0.000 0.806 59 A HN 0.365 nan 8.150 nan 0.000 0.451 60 S N -1.415 114.319 115.700 0.058 0.000 2.539 60 S HA 0.160 4.630 4.470 -0.000 0.000 0.221 60 S C 0.630 175.237 174.600 0.012 0.000 0.987 60 S CA -0.355 57.869 58.200 0.040 0.000 0.929 60 S CB 0.061 63.273 63.200 0.020 0.000 0.832 60 S HN 0.578 nan 8.310 nan 0.000 0.492 61 K N 2.476 122.874 120.400 -0.003 0.000 2.298 61 K HA 0.120 4.440 4.320 -0.000 0.000 0.280 61 K C -0.520 175.953 176.600 -0.213 0.000 1.032 61 K CA 0.039 56.239 56.287 -0.145 0.000 0.958 61 K CB 0.480 32.857 32.500 -0.206 0.000 0.978 61 K HN 0.198 nan 8.250 nan 0.000 0.472 62 E N 2.978 123.012 120.200 -0.277 0.000 2.227 62 E HA 0.172 4.522 4.350 -0.000 0.000 0.282 62 E C -1.234 175.182 176.600 -0.308 0.000 1.015 62 E CA -0.397 55.917 56.400 -0.144 0.000 0.823 62 E CB 0.853 30.524 29.700 -0.048 0.000 1.081 62 E HN 0.386 nan 8.360 nan 0.000 0.396 63 Y N 0.702 121.137 120.300 0.225 0.000 2.570 63 Y HA 0.254 4.804 4.550 -0.000 0.000 0.345 63 Y C -0.157 175.975 175.900 0.387 0.000 1.014 63 Y CA -1.310 56.932 58.100 0.236 0.000 1.063 63 Y CB 0.977 39.499 38.460 0.103 0.000 1.272 63 Y HN 0.408 nan 8.280 nan 0.000 0.477 64 L N 5.887 127.398 121.223 0.479 0.000 2.578 64 L HA 0.086 4.426 4.340 -0.000 0.000 0.279 64 L C -1.585 175.634 176.870 0.581 0.000 1.227 64 L CA -0.796 54.281 54.840 0.395 0.000 0.900 64 L CB 0.563 42.783 42.059 0.268 0.000 1.144 64 L HN 0.439 nan 8.230 nan 0.000 0.496 65 P HA -0.039 nan 4.420 nan 0.000 0.225 65 P C 0.712 178.141 177.300 0.216 0.000 1.156 65 P CA 1.177 64.401 63.100 0.206 0.000 0.787 65 P CB 0.050 31.890 31.700 0.234 0.000 0.802 66 A N 0.437 123.460 122.820 0.338 0.000 5.695 66 A HA -0.273 4.047 4.320 -0.000 0.000 0.297 66 A C 1.850 179.660 177.584 0.377 0.000 1.947 66 A CA 1.819 54.059 52.037 0.340 0.000 0.717 66 A CB -2.425 16.774 19.000 0.332 0.000 1.252 66 A HN 0.210 nan 8.150 nan 0.000 0.378 67 S N 0.237 116.097 115.700 0.267 0.000 2.500 67 S HA -0.063 4.407 4.470 -0.000 0.000 0.239 67 S C 1.852 176.449 174.600 -0.004 0.000 0.989 67 S CA 2.129 60.407 58.200 0.131 0.000 0.951 67 S CB -0.799 62.469 63.200 0.112 0.000 0.759 67 S HN 1.667 nan 8.310 nan 0.000 0.523 68 T N -0.981 113.572 114.554 -0.002 0.000 3.007 68 T HA 0.001 4.351 4.350 -0.000 0.000 0.270 68 T C 1.315 175.948 174.700 -0.111 0.000 1.107 68 T CA 0.386 62.428 62.100 -0.098 0.000 1.118 68 T CB -0.578 68.117 68.868 -0.288 0.000 0.889 68 T HN 0.346 nan 8.240 nan 0.000 0.506 69 F N 2.042 121.856 119.950 -0.228 0.000 2.546 69 F HA 0.274 4.801 4.527 -0.000 0.000 0.298 69 F C 1.973 177.451 175.800 -0.537 0.000 1.120 69 F CA 0.160 57.932 58.000 -0.380 0.000 1.456 69 F CB -0.267 38.456 39.000 -0.462 0.000 1.088 69 F HN 0.069 nan 8.300 nan 0.000 0.572 70 K N 0.119 120.169 120.400 -0.583 0.000 2.280 70 K HA -0.130 4.190 4.320 -0.000 0.000 0.202 70 K C 1.955 178.255 176.600 -0.499 0.000 1.047 70 K CA 1.254 57.048 56.287 -0.821 0.000 0.942 70 K CB -0.100 31.797 32.500 -1.005 0.000 0.739 70 K HN 0.376 nan 8.250 nan 0.000 0.457 71 I N 1.578 121.939 120.570 -0.348 0.000 2.110 71 I HA -0.178 3.992 4.170 -0.000 0.000 0.236 71 I C -0.811 175.214 176.117 -0.153 0.000 1.068 71 I CA 0.946 62.169 61.300 -0.129 0.000 1.333 71 I CB -1.275 36.781 38.000 0.093 0.000 1.054 71 I HN 0.052 nan 8.210 nan 0.000 0.402 72 P HA -0.138 nan 4.420 nan 0.000 0.218 72 P C 1.767 178.847 177.300 -0.367 0.000 1.149 72 P CA 1.501 64.443 63.100 -0.263 0.000 0.817 72 P CB 0.028 31.300 31.700 -0.714 0.000 0.785 73 S N -0.185 115.082 115.700 -0.722 0.000 2.368 73 S HA -0.101 4.369 4.470 -0.000 0.000 0.225 73 S C 2.107 176.639 174.600 -0.114 0.000 1.030 73 S CA 1.294 59.228 58.200 -0.444 0.000 0.999 73 S CB -0.895 62.031 63.200 -0.457 0.000 0.844 73 S HN 0.138 nan 8.310 nan 0.000 0.459 74 A N 1.264 124.083 122.820 -0.001 0.000 1.902 74 A HA 0.011 4.331 4.320 -0.000 0.000 0.217 74 A C 2.069 179.646 177.584 -0.011 0.000 1.181 74 A CA 1.426 53.500 52.037 0.062 0.000 0.623 74 A CB -0.717 18.349 19.000 0.110 0.000 0.818 74 A HN 0.617 nan 8.150 nan 0.000 0.443 75 I N -0.376 120.181 120.570 -0.022 0.000 2.179 75 I HA -0.255 3.915 4.170 -0.000 0.000 0.242 75 I C 2.274 178.354 176.117 -0.062 0.000 1.088 75 I CA 1.369 62.663 61.300 -0.010 0.000 1.357 75 I CB -0.338 37.679 38.000 0.029 0.000 1.051 75 I HN 0.288 nan 8.210 nan 0.000 0.409 76 I N 0.706 121.203 120.570 -0.121 0.000 2.286 76 I HA -0.193 3.977 4.170 -0.000 0.000 0.248 76 I C 2.675 178.632 176.117 -0.267 0.000 1.115 76 I CA 1.496 62.566 61.300 -0.384 0.000 1.392 76 I CB -0.869 36.899 38.000 -0.385 0.000 1.065 76 I HN 0.267 nan 8.210 nan 0.000 0.418 77 G N 1.083 109.797 108.800 -0.143 0.000 2.440 77 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.218 77 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.218 77 G C 1.715 176.576 174.900 -0.065 0.000 1.154 77 G CA 0.577 45.624 45.100 -0.089 0.000 0.767 77 G HN 0.259 nan 8.290 nan 0.000 0.552 78 L N -0.295 120.894 121.223 -0.057 0.000 2.044 78 L HA 0.029 4.369 4.340 -0.000 0.000 0.205 78 L C 2.784 179.625 176.870 -0.048 0.000 1.075 78 L CA 1.198 56.016 54.840 -0.036 0.000 0.747 78 L CB -0.285 41.760 42.059 -0.023 0.000 0.903 78 L HN 0.168 nan 8.230 nan 0.000 0.435 79 E N 0.152 120.300 120.200 -0.086 0.000 2.118 79 E HA -0.205 4.145 4.350 -0.000 0.000 0.195 79 E C 2.035 178.610 176.600 -0.041 0.000 0.992 79 E CA 1.899 58.256 56.400 -0.071 0.000 0.804 79 E CB -0.125 29.479 29.700 -0.160 0.000 0.741 79 E HN 0.499 nan 8.360 nan 0.000 0.458 80 T N -4.159 110.344 114.554 -0.084 0.000 3.100 80 T HA 0.258 4.608 4.350 -0.000 0.000 0.253 80 T C 1.559 176.258 174.700 -0.001 0.000 1.118 80 T CA 0.653 62.746 62.100 -0.011 0.000 1.058 80 T CB 0.255 69.114 68.868 -0.015 0.000 0.953 80 T HN 0.295 nan 8.240 nan 0.000 0.515 81 G N 0.367 109.158 108.800 -0.015 0.000 2.195 81 G HA2 -0.319 3.640 3.960 -0.000 0.000 0.246 81 G HA3 -0.319 3.640 3.960 -0.000 0.000 0.246 81 G C 0.939 175.831 174.900 -0.013 0.000 0.984 81 G CA 0.172 45.266 45.100 -0.010 0.000 0.633 81 G HN 0.479 nan 8.290 nan 0.000 0.525 82 V N 0.754 120.661 119.914 -0.013 0.000 2.392 82 V HA -0.003 4.117 4.120 -0.000 0.000 0.249 82 V C 1.656 177.745 176.094 -0.008 0.000 1.059 82 V CA 2.039 64.336 62.300 -0.006 0.000 1.051 82 V CB -0.218 31.602 31.823 -0.004 0.000 0.658 82 V HN 0.520 nan 8.190 nan 0.000 0.455 83 I N 0.535 121.102 120.570 -0.004 0.000 2.307 83 I HA 0.211 4.380 4.170 -0.000 0.000 0.289 83 I C 1.158 177.254 176.117 -0.035 0.000 1.021 83 I CA -0.390 60.909 61.300 -0.002 0.000 1.224 83 I CB 1.491 39.538 38.000 0.078 0.000 1.376 83 I HN -0.024 nan 8.210 nan 0.000 0.470 84 K N 6.137 126.494 120.400 -0.071 0.000 2.020 84 K HA -0.187 4.133 4.320 -0.000 0.000 0.212 84 K C 0.170 176.747 176.600 -0.038 0.000 1.050 84 K CA 2.026 58.281 56.287 -0.053 0.000 0.929 84 K CB 0.069 32.529 32.500 -0.066 0.000 0.714 84 K HN 0.924 nan 8.250 nan 0.000 0.443 85 N N -3.335 115.336 118.700 -0.048 0.000 3.405 85 N HA -0.053 4.687 4.740 -0.000 0.000 0.292 85 N C 0.010 175.469 175.510 -0.085 0.000 1.456 85 N CA -0.112 52.906 53.050 -0.053 0.000 0.861 85 N CB 0.019 38.483 38.487 -0.038 0.000 1.643 85 N HN 0.047 nan 8.380 nan 0.000 0.474 86 E N -1.249 118.848 120.200 -0.171 0.000 2.219 86 E HA -0.271 4.079 4.350 -0.000 0.000 0.198 86 E C 0.062 176.515 176.600 -0.245 0.000 0.998 86 E CA 1.397 57.656 56.400 -0.236 0.000 0.818 86 E CB -0.528 28.953 29.700 -0.364 0.000 0.741 86 E HN 0.579 nan 8.360 nan 0.000 0.477 87 H N 0.323 119.386 119.070 -0.013 0.000 2.526 87 H HA 0.106 4.662 4.556 -0.000 0.000 0.274 87 H C 0.280 175.560 175.328 -0.080 0.000 0.999 87 H CA 0.180 56.212 56.048 -0.028 0.000 1.157 87 H CB -0.117 29.628 29.762 -0.029 0.000 1.407 87 H HN 0.223 nan 8.280 nan 0.000 0.568 88 Q N 1.705 121.470 119.800 -0.059 0.000 2.286 88 Q HA 0.096 4.436 4.340 -0.000 0.000 0.290 88 Q C -0.673 175.083 176.000 -0.408 0.000 1.049 88 Q CA 0.087 55.723 55.803 -0.278 0.000 0.923 88 Q CB 0.452 28.947 28.738 -0.406 0.000 1.183 88 Q HN 0.016 nan 8.270 nan 0.000 0.383 89 V N 5.674 125.330 119.914 -0.429 0.000 2.532 89 V HA 0.523 4.643 4.120 -0.000 0.000 0.295 89 V C -0.613 175.180 176.094 -0.502 0.000 1.041 89 V CA -0.542 61.583 62.300 -0.291 0.000 0.926 89 V CB 0.980 32.738 31.823 -0.107 0.000 0.992 89 V HN 0.681 nan 8.190 nan 0.000 0.457 90 F N 2.227 122.159 119.950 -0.030 0.000 2.493 90 F HA 0.516 5.043 4.527 0.000 0.000 0.329 90 F C 0.381 176.179 175.800 -0.003 0.000 1.126 90 F CA -0.936 57.037 58.000 -0.044 0.000 0.937 90 F CB 1.554 40.491 39.000 -0.104 0.000 1.146 90 F HN 0.264 nan 8.300 nan 0.000 0.442 91 K N 2.801 123.314 120.400 0.188 0.000 2.322 91 K HA 0.050 4.370 4.320 -0.000 0.000 0.283 91 K C -0.078 176.675 176.600 0.255 0.000 1.042 91 K CA -0.546 55.854 56.287 0.188 0.000 0.958 91 K CB 1.051 33.634 32.500 0.137 0.000 0.984 91 K HN 0.548 nan 8.250 nan 0.000 0.473 106 L N 0.787 122.085 121.223 0.126 0.000 2.370 106 L HA 0.673 5.013 4.340 -0.000 0.000 0.266 106 L C 0.673 177.653 176.870 0.183 0.000 1.002 106 L CA -0.849 54.043 54.840 0.087 0.000 0.818 106 L CB 1.981 43.999 42.059 -0.068 0.000 1.325 106 L HN 0.506 nan 8.230 nan 0.000 0.418 107 S N 0.780 116.565 115.700 0.142 0.000 2.661 107 S HA 0.244 4.714 4.470 -0.000 0.000 0.265 107 S C 0.724 175.476 174.600 0.252 0.000 1.225 107 S CA -0.591 57.720 58.200 0.184 0.000 0.986 107 S CB 0.993 64.261 63.200 0.115 0.000 1.008 107 S HN 0.571 nan 8.310 nan 0.000 0.565 108 L N 0.746 122.139 121.223 0.284 0.000 2.046 108 L HA 0.070 4.410 4.340 -0.000 0.000 0.208 108 L C 2.750 179.674 176.870 0.090 0.000 1.077 108 L CA 1.931 56.915 54.840 0.240 0.000 0.747 108 L CB -1.005 41.195 42.059 0.234 0.000 0.896 108 L HN 0.902 nan 8.230 nan 0.000 0.432 109 R N -0.825 119.722 120.500 0.079 0.000 2.092 109 R HA -0.090 4.250 4.340 -0.000 0.000 0.231 109 R C 2.155 178.466 176.300 0.020 0.000 1.119 109 R CA 1.325 57.451 56.100 0.044 0.000 0.970 109 R CB -0.697 29.628 30.300 0.041 0.000 0.864 109 R HN 0.522 nan 8.270 nan 0.000 0.440 110 G N -0.207 108.605 108.800 0.019 0.000 2.402 110 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.216 110 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.216 110 G C 1.486 176.332 174.900 -0.091 0.000 1.162 110 G CA 0.612 45.700 45.100 -0.021 0.000 0.777 110 G HN 0.457 nan 8.290 nan 0.000 0.539 111 A N 0.442 123.200 122.820 -0.104 0.000 1.969 111 A HA 0.151 4.471 4.320 -0.000 0.000 0.218 111 A C 2.350 179.920 177.584 -0.024 0.000 1.169 111 A CA 0.933 52.871 52.037 -0.166 0.000 0.635 111 A CB -0.265 18.530 19.000 -0.342 0.000 0.810 111 A HN 0.383 nan 8.150 nan 0.000 0.445 112 I N -0.681 119.883 120.570 -0.009 0.000 2.353 112 I HA -0.262 3.908 4.170 -0.000 0.000 0.248 112 I C 2.682 178.750 176.117 -0.082 0.000 1.119 112 I CA 1.201 62.452 61.300 -0.081 0.000 1.417 112 I CB -0.270 37.706 38.000 -0.040 0.000 1.078 112 I HN 0.446 nan 8.210 nan 0.000 0.421 113 Q N 0.159 119.937 119.800 -0.037 0.000 2.137 113 Q HA -0.049 4.291 4.340 -0.000 0.000 0.198 113 Q C 0.935 176.939 176.000 0.006 0.000 0.960 113 Q CA 0.885 56.686 55.803 -0.004 0.000 0.847 113 Q CB -0.022 28.723 28.738 0.012 0.000 0.915 113 Q HN 0.470 nan 8.270 nan 0.000 0.448 114 V N -1.849 118.048 119.914 -0.029 0.000 3.262 114 V HA 0.210 4.330 4.120 -0.000 0.000 0.313 114 V C 1.495 177.608 176.094 0.031 0.000 1.070 114 V CA -0.033 62.276 62.300 0.014 0.000 1.049 114 V CB 1.237 33.039 31.823 -0.036 0.000 1.157 114 V HN 0.247 nan 8.190 nan 0.000 0.454 115 S N 0.982 116.764 115.700 0.137 0.000 2.353 115 S HA -0.142 4.328 4.470 -0.000 0.000 0.222 115 S C 1.649 176.331 174.600 0.137 0.000 1.035 115 S CA 1.679 59.980 58.200 0.168 0.000 1.025 115 S CB -1.270 62.078 63.200 0.247 0.000 0.902 115 S HN 2.714 nan 8.310 nan 0.000 0.440 116 A N 0.429 123.312 122.820 0.104 0.000 2.624 116 A HA -0.155 4.165 4.320 -0.000 0.000 0.302 116 A C 1.416 179.094 177.584 0.157 0.000 1.504 116 A CA 0.835 52.814 52.037 -0.098 0.000 0.804 116 A CB -2.447 16.365 19.000 -0.313 0.000 1.020 116 A HN 0.833 nan 8.150 nan 0.000 0.444 117 V N -0.288 119.789 119.914 0.273 0.000 2.250 117 V HA -0.323 3.797 4.120 -0.000 0.000 0.253 117 V C 0.531 176.775 176.094 0.250 0.000 1.065 117 V CA 2.870 65.325 62.300 0.257 0.000 1.039 117 V CB -1.455 30.497 31.823 0.215 0.000 0.647 117 V HN 0.617 nan 8.190 nan 0.000 0.446 118 P HA -0.106 nan 4.420 nan 0.000 0.216 118 P C 1.868 179.256 177.300 0.146 0.000 1.150 118 P CA 1.281 64.506 63.100 0.207 0.000 0.837 118 P CB -0.117 31.740 31.700 0.261 0.000 0.786 119 V N -1.351 118.611 119.914 0.080 0.000 2.233 119 V HA -0.237 3.883 4.120 -0.000 0.000 0.247 119 V C 2.074 178.047 176.094 -0.203 0.000 1.050 119 V CA 1.895 64.134 62.300 -0.101 0.000 1.010 119 V CB -1.412 30.226 31.823 -0.310 0.000 0.637 119 V HN -0.003 nan 8.190 nan 0.000 0.444 120 F N -0.036 119.893 119.950 -0.035 0.000 2.558 120 F HA -0.040 4.487 4.527 -0.000 0.000 0.298 120 F C 2.501 178.405 175.800 0.173 0.000 1.119 120 F CA 0.909 58.902 58.000 -0.012 0.000 1.451 120 F CB -0.345 38.614 39.000 -0.068 0.000 1.091 120 F HN 0.169 nan 8.300 nan 0.000 0.563 121 Q N -0.520 119.500 119.800 0.367 0.000 2.083 121 Q HA -0.230 4.110 4.340 -0.000 0.000 0.198 121 Q C 2.116 178.254 176.000 0.230 0.000 0.969 121 Q CA 1.293 57.318 55.803 0.371 0.000 0.838 121 Q CB -0.236 28.639 28.738 0.229 0.000 0.900 121 Q HN 0.257 nan 8.270 nan 0.000 0.436 122 Q N 1.099 120.979 119.800 0.135 0.000 2.079 122 Q HA -0.100 4.240 4.340 -0.000 0.000 0.200 122 Q C 1.747 177.781 176.000 0.057 0.000 0.974 122 Q CA 1.378 57.234 55.803 0.089 0.000 0.840 122 Q CB -0.167 28.613 28.738 0.070 0.000 0.898 122 Q HN 0.391 nan 8.270 nan 0.000 0.430 123 I N 0.031 120.587 120.570 -0.024 0.000 2.163 123 I HA -0.310 3.860 4.170 -0.000 0.000 0.243 123 I C 2.178 178.314 176.117 0.032 0.000 1.085 123 I CA 1.104 62.363 61.300 -0.069 0.000 1.347 123 I CB -0.536 37.282 38.000 -0.303 0.000 1.044 123 I HN 0.282 nan 8.210 nan 0.000 0.408 124 A N 0.547 123.434 122.820 0.113 0.000 1.902 124 A HA -0.254 4.066 4.320 -0.000 0.000 0.217 124 A C 2.449 180.168 177.584 0.224 0.000 1.181 124 A CA 1.744 53.916 52.037 0.226 0.000 0.623 124 A CB -0.661 18.583 19.000 0.406 0.000 0.818 124 A HN 0.325 nan 8.150 nan 0.000 0.443 125 R N -0.261 120.356 120.500 0.194 0.000 2.073 125 R HA -0.165 4.175 4.340 -0.000 0.000 0.234 125 R C 2.112 178.478 176.300 0.110 0.000 1.134 125 R CA 1.823 58.014 56.100 0.152 0.000 0.952 125 R CB -0.286 30.090 30.300 0.126 0.000 0.850 125 R HN 0.709 nan 8.270 nan 0.000 0.433 126 E N -0.418 119.834 120.200 0.087 0.000 2.077 126 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 126 E C 2.007 178.645 176.600 0.063 0.000 0.989 126 E CA 1.487 57.924 56.400 0.062 0.000 0.800 126 E CB 0.030 29.757 29.700 0.044 0.000 0.746 126 E HN 0.159 nan 8.360 nan 0.000 0.452 127 V N 0.253 120.211 119.914 0.073 0.000 2.261 127 V HA -0.113 4.007 4.120 -0.000 0.000 0.246 127 V C 1.174 177.322 176.094 0.091 0.000 1.047 127 V CA 1.435 63.779 62.300 0.073 0.000 1.015 127 V CB -1.021 30.848 31.823 0.077 0.000 0.642 127 V HN 0.555 nan 8.190 nan 0.000 0.446 128 G N -0.607 108.261 108.800 0.114 0.000 2.690 128 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.686 128 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.686 128 G C 0.158 175.114 174.900 0.092 0.000 1.277 128 G CA 0.001 45.161 45.100 0.099 0.000 0.799 128 G HN 0.148 nan 8.290 nan 0.000 0.613 129 E N -0.250 119.989 120.200 0.065 0.000 2.033 129 E HA -0.162 4.188 4.350 -0.000 0.000 0.199 129 E C 2.875 179.474 176.600 -0.003 0.000 1.011 129 E CA 1.873 58.284 56.400 0.018 0.000 0.815 129 E CB -0.304 29.398 29.700 0.003 0.000 0.755 129 E HN 0.497 nan 8.360 nan 0.000 0.451 130 V N 1.444 121.361 119.914 0.005 0.000 2.287 130 V HA -0.278 3.842 4.120 -0.000 0.000 0.248 130 V C 2.470 178.563 176.094 -0.002 0.000 1.053 130 V CA 2.015 64.310 62.300 -0.008 0.000 1.027 130 V CB -0.494 31.326 31.823 -0.005 0.000 0.646 130 V HN 0.214 nan 8.190 nan 0.000 0.447 131 R N -1.076 119.449 120.500 0.042 0.000 2.092 131 R HA -0.132 4.208 4.340 -0.000 0.000 0.231 131 R C 2.251 178.650 176.300 0.164 0.000 1.119 131 R CA 1.669 57.830 56.100 0.101 0.000 0.970 131 R CB -0.415 29.984 30.300 0.165 0.000 0.864 131 R HN 0.398 nan 8.270 nan 0.000 0.440 132 M N 1.065 120.735 119.600 0.117 0.000 2.086 132 M HA -0.205 4.275 4.480 -0.000 0.000 0.261 132 M C 2.196 178.512 176.300 0.027 0.000 1.067 132 M CA 1.794 57.162 55.300 0.113 0.000 1.116 132 M CB -0.264 32.399 32.600 0.106 0.000 1.348 132 M HN -0.084 nan 8.290 nan 0.000 0.407 133 Q N 0.303 120.077 119.800 -0.042 0.000 2.061 133 Q HA -0.239 4.101 4.340 -0.000 0.000 0.204 133 Q C 2.087 178.033 176.000 -0.089 0.000 0.984 133 Q CA 2.484 58.240 55.803 -0.079 0.000 0.846 133 Q CB -0.416 28.272 28.738 -0.083 0.000 0.902 133 Q HN 0.618 nan 8.270 nan 0.000 0.421 134 K N -1.263 119.064 120.400 -0.120 0.000 2.032 134 K HA -0.222 4.098 4.320 -0.000 0.000 0.209 134 K C 1.826 178.215 176.600 -0.352 0.000 1.048 134 K CA 1.680 57.825 56.287 -0.236 0.000 0.927 134 K CB -0.290 32.018 32.500 -0.320 0.000 0.712 134 K HN 0.299 nan 8.250 nan 0.000 0.441 135 Y N 0.931 121.064 120.300 -0.279 0.000 2.263 135 Y HA -0.086 4.464 4.550 -0.000 0.000 0.292 135 Y C 2.011 177.498 175.900 -0.689 0.000 1.130 135 Y CA 0.998 58.737 58.100 -0.601 0.000 1.179 135 Y CB -0.048 37.995 38.460 -0.694 0.000 0.998 135 Y HN 0.006 nan 8.280 nan 0.000 0.532 136 L N -0.037 121.079 121.223 -0.179 0.000 2.201 136 L HA -0.199 4.141 4.340 -0.000 0.000 0.212 136 L C 2.418 179.330 176.870 0.071 0.000 1.105 136 L CA 1.351 56.197 54.840 0.009 0.000 0.775 136 L CB -0.422 41.701 42.059 0.105 0.000 0.913 136 L HN 0.182 nan 8.230 nan 0.000 0.440 137 K N 0.933 121.322 120.400 -0.018 0.000 2.031 137 K HA -0.159 4.161 4.320 -0.000 0.000 0.205 137 K C 2.106 178.729 176.600 0.040 0.000 1.049 137 K CA 1.167 57.459 56.287 0.008 0.000 0.939 137 K CB 0.119 32.594 32.500 -0.042 0.000 0.717 137 K HN 0.147 nan 8.250 nan 0.000 0.438 138 K N -0.242 120.146 120.400 -0.021 0.000 2.057 138 K HA -0.111 4.209 4.320 -0.000 0.000 0.207 138 K C 1.835 178.638 176.600 0.337 0.000 1.049 138 K CA 1.244 57.578 56.287 0.078 0.000 0.931 138 K CB -0.127 32.368 32.500 -0.008 0.000 0.714 138 K HN 0.140 nan 8.250 nan 0.000 0.440 139 F N 1.188 121.240 119.950 0.170 0.000 2.748 139 F HA 0.069 4.596 4.527 -0.000 0.000 0.299 139 F C 0.806 176.754 175.800 0.247 0.000 1.154 139 F CA -0.094 58.062 58.000 0.260 0.000 1.446 139 F CB -0.757 38.450 39.000 0.345 0.000 1.112 139 F HN -0.151 nan 8.300 nan 0.000 0.584 140 S N -0.481 115.423 115.700 0.340 0.000 3.682 140 S HA -0.295 4.175 4.470 -0.000 0.000 0.354 140 S C -0.101 174.629 174.600 0.217 0.000 1.034 140 S CA 0.082 58.410 58.200 0.214 0.000 1.084 140 S CB -2.544 60.750 63.200 0.155 0.000 0.903 140 S HN 0.461 nan 8.310 nan 0.000 0.470 141 Y N 2.417 122.797 120.300 0.133 0.000 2.613 141 Y HA 0.431 4.981 4.550 -0.000 0.000 0.354 141 Y C 1.281 177.218 175.900 0.061 0.000 1.063 141 Y CA 1.166 59.302 58.100 0.060 0.000 1.384 141 Y CB -0.259 38.240 38.460 0.065 0.000 1.199 141 Y HN 0.634 nan 8.280 nan 0.000 0.517 142 G N 4.646 113.317 108.800 -0.215 0.000 2.594 142 G HA2 -0.475 3.485 3.960 -0.000 0.000 0.297 142 G HA3 -0.475 3.485 3.960 -0.000 0.000 0.297 142 G C 0.811 175.720 174.900 0.015 0.000 1.273 142 G CA 0.598 45.633 45.100 -0.108 0.000 0.974 142 G HN 0.886 nan 8.290 nan 0.000 0.552 143 N N 1.047 119.773 118.700 0.043 0.000 2.521 143 N HA 0.012 4.752 4.740 -0.000 0.000 0.188 143 N C 1.210 176.753 175.510 0.056 0.000 1.146 143 N CA 1.437 54.512 53.050 0.042 0.000 0.893 143 N CB -0.178 38.329 38.487 0.034 0.000 0.975 143 N HN 1.010 nan 8.380 nan 0.000 0.451 144 Q N -1.098 118.763 119.800 0.101 0.000 2.461 144 Q HA -0.273 4.067 4.340 -0.000 0.000 0.264 144 Q C -0.949 175.062 176.000 0.018 0.000 1.085 144 Q CA 0.843 56.700 55.803 0.090 0.000 1.006 144 Q CB -2.453 26.324 28.738 0.065 0.000 1.437 144 Q HN 0.710 nan 8.270 nan 0.000 0.514 145 N N 0.878 119.591 118.700 0.021 0.000 2.500 145 N HA 0.358 5.098 4.740 -0.000 0.000 0.236 145 N C 0.796 176.263 175.510 -0.072 0.000 1.022 145 N CA -0.220 52.817 53.050 -0.022 0.000 0.935 145 N CB 0.492 38.984 38.487 0.007 0.000 1.147 145 N HN 0.362 nan 8.380 nan 0.000 0.512 146 I N 0.903 121.336 120.570 -0.228 0.000 3.806 146 I HA 0.224 4.394 4.170 -0.000 0.000 0.321 146 I C 0.615 176.585 176.117 -0.245 0.000 1.315 146 I CA -0.504 60.477 61.300 -0.532 0.000 1.148 146 I CB -0.015 37.308 38.000 -1.128 0.000 1.028 146 I HN 0.239 nan 8.210 nan 0.000 0.415 147 S N 1.392 117.040 115.700 -0.086 0.000 2.568 147 S HA 0.457 4.927 4.470 -0.000 0.000 0.282 147 S C 1.223 175.847 174.600 0.040 0.000 1.338 147 S CA 0.855 59.042 58.200 -0.022 0.000 1.045 147 S CB 0.693 63.885 63.200 -0.014 0.000 0.873 147 S HN 0.942 nan 8.310 nan 0.000 0.516 148 G N 1.555 110.379 108.800 0.040 0.000 2.229 148 G HA2 0.267 4.227 3.960 -0.000 0.000 0.189 148 G HA3 0.267 4.227 3.960 -0.000 0.000 0.189 148 G C 0.778 175.706 174.900 0.046 0.000 1.000 148 G CA -0.008 45.116 45.100 0.041 0.000 0.663 148 G HN 2.112 nan 8.290 nan 0.000 0.493 149 G N -1.024 107.829 108.800 0.089 0.000 3.239 149 G HA2 0.308 4.268 3.960 -0.000 0.000 0.666 149 G HA3 0.308 4.268 3.960 -0.000 0.000 0.666 149 G C 0.392 175.426 174.900 0.223 0.000 1.313 149 G CA -0.011 45.146 45.100 0.094 0.000 1.001 149 G HN 1.298 nan 8.290 nan 0.000 0.573 150 I N 1.172 121.882 120.570 0.233 0.000 2.315 150 I HA -0.091 4.079 4.170 -0.000 0.000 0.251 150 I C 1.999 178.399 176.117 0.471 0.000 1.125 150 I CA 2.563 64.097 61.300 0.391 0.000 1.392 150 I CB 0.094 38.241 38.000 0.245 0.000 1.065 150 I HN 0.656 nan 8.210 nan 0.000 0.424 151 D N -0.085 120.453 120.400 0.229 0.000 2.388 151 D HA -0.007 4.633 4.640 -0.000 0.000 0.221 151 D C 0.966 177.097 176.300 -0.282 0.000 1.133 151 D CA 0.214 54.317 54.000 0.171 0.000 0.831 151 D CB -0.253 40.634 40.800 0.145 0.000 0.962 151 D HN 0.641 nan 8.370 nan 0.000 0.502 152 K N -0.687 119.390 120.400 -0.538 0.000 2.614 152 K HA 0.067 4.387 4.320 -0.000 0.000 0.192 152 K C 0.937 177.033 176.600 -0.841 0.000 1.398 152 K CA -0.425 55.294 56.287 -0.947 0.000 1.074 152 K CB -1.226 31.006 32.500 -0.446 0.000 1.182 152 K HN 0.004 nan 8.250 nan 0.000 0.604 153 F N 1.225 120.939 119.950 -0.393 0.000 2.250 153 F HA 0.018 4.545 4.527 -0.000 0.000 0.301 153 F C 1.616 177.306 175.800 -0.183 0.000 1.077 153 F CA 0.612 58.499 58.000 -0.188 0.000 1.348 153 F CB -0.784 38.192 39.000 -0.040 0.000 1.040 153 F HN 0.244 nan 8.300 nan 0.000 0.509 154 W N 0.284 121.147 121.300 -0.728 0.000 3.139 154 W HA 0.374 5.034 4.660 -0.000 0.000 0.260 154 W C 0.834 177.235 176.519 -0.195 0.000 1.312 154 W CA 0.047 57.097 57.345 -0.492 0.000 1.606 154 W CB -0.663 28.279 29.460 -0.863 0.000 1.118 154 W HN 0.046 nan 8.180 nan 0.000 0.675 155 L N 1.053 121.828 121.223 -0.747 0.000 2.500 155 L HA 0.216 4.556 4.340 -0.000 0.000 0.219 155 L C 1.709 178.424 176.870 -0.257 0.000 1.057 155 L CA 0.878 55.442 54.840 -0.460 0.000 0.854 155 L CB -0.073 41.614 42.059 -0.620 0.000 1.078 155 L HN 0.146 nan 8.230 nan 0.000 0.480 156 E N -0.457 119.587 120.200 -0.260 0.000 3.085 156 E HA 0.246 4.596 4.350 -0.000 0.000 0.179 156 E C 0.312 176.861 176.600 -0.084 0.000 0.951 156 E CA -0.152 56.165 56.400 -0.138 0.000 1.326 156 E CB 0.347 29.963 29.700 -0.140 0.000 1.043 156 E HN 0.119 nan 8.360 nan 0.000 0.457 157 G N 0.577 109.342 108.800 -0.058 0.000 2.828 157 G HA2 0.150 4.110 3.960 -0.000 0.000 0.244 157 G HA3 0.150 4.110 3.960 -0.000 0.000 0.244 157 G C 0.493 175.426 174.900 0.055 0.000 1.365 157 G CA -0.285 44.831 45.100 0.026 0.000 1.041 157 G HN 0.001 nan 8.290 nan 0.000 0.560 158 Q N -0.910 118.935 119.800 0.075 0.000 2.403 158 Q HA 0.121 4.461 4.340 -0.000 0.000 0.203 158 Q C 0.507 176.562 176.000 0.091 0.000 0.932 158 Q CA -0.391 55.450 55.803 0.064 0.000 0.945 158 Q CB 0.134 28.894 28.738 0.036 0.000 1.045 158 Q HN 0.251 nan 8.270 nan 0.000 0.511 159 L N 2.408 123.719 121.223 0.147 0.000 2.455 159 L HA 0.060 4.400 4.340 -0.000 0.000 0.272 159 L C -0.344 176.635 176.870 0.181 0.000 1.174 159 L CA 0.795 55.745 54.840 0.184 0.000 0.869 159 L CB 0.277 42.509 42.059 0.288 0.000 1.130 159 L HN -0.059 nan 8.230 nan 0.000 0.474 160 R N 6.298 126.895 120.500 0.162 0.000 2.651 160 R HA 0.620 4.960 4.340 -0.000 0.000 0.278 160 R C -1.385 174.992 176.300 0.129 0.000 1.010 160 R CA -0.733 55.466 56.100 0.164 0.000 0.896 160 R CB 1.986 32.341 30.300 0.091 0.000 1.211 160 R HN 0.777 nan 8.270 nan 0.000 0.456 161 I N 0.383 121.063 120.570 0.184 0.000 2.827 161 I HA 0.325 4.495 4.170 -0.000 0.000 0.298 161 I C -0.398 175.895 176.117 0.293 0.000 1.235 161 I CA -0.410 60.932 61.300 0.070 0.000 1.021 161 I CB 2.495 40.355 38.000 -0.233 0.000 1.259 161 I HN 0.831 nan 8.210 nan 0.000 0.427 162 S N 4.790 120.610 115.700 0.200 0.000 2.713 162 S HA 0.624 5.094 4.470 -0.000 0.000 0.283 162 S C 0.948 175.790 174.600 0.403 0.000 1.161 162 S CA 0.035 58.421 58.200 0.310 0.000 0.999 162 S CB 1.767 65.052 63.200 0.142 0.000 1.039 162 S HN 0.833 nan 8.310 nan 0.000 0.548 163 A N 0.956 124.036 122.820 0.433 0.000 1.933 163 A HA 0.041 4.361 4.320 -0.000 0.000 0.218 163 A C 2.065 179.789 177.584 0.234 0.000 1.175 163 A CA 1.537 53.836 52.037 0.436 0.000 0.628 163 A CB -1.271 17.921 19.000 0.320 0.000 0.814 163 A HN 0.792 nan 8.150 nan 0.000 0.444 164 V N 0.964 120.972 119.914 0.156 0.000 2.427 164 V HA -0.217 3.903 4.120 -0.000 0.000 0.248 164 V C 2.482 178.608 176.094 0.052 0.000 1.051 164 V CA 2.073 64.426 62.300 0.088 0.000 1.048 164 V CB -0.899 30.962 31.823 0.063 0.000 0.666 164 V HN 0.671 nan 8.190 nan 0.000 0.456 165 N N -0.167 118.561 118.700 0.047 0.000 2.188 165 N HA -0.154 4.586 4.740 -0.000 0.000 0.184 165 N C 1.937 177.437 175.510 -0.017 0.000 1.018 165 N CA 1.215 54.259 53.050 -0.009 0.000 0.858 165 N CB -0.094 38.355 38.487 -0.063 0.000 0.989 165 N HN 0.476 nan 8.380 nan 0.000 0.426 166 Q N 0.207 120.008 119.800 0.002 0.000 2.096 166 Q HA -0.081 4.259 4.340 -0.000 0.000 0.204 166 Q C 2.119 178.158 176.000 0.065 0.000 0.982 166 Q CA 1.055 56.867 55.803 0.015 0.000 0.850 166 Q CB -0.369 28.379 28.738 0.017 0.000 0.901 166 Q HN 0.243 nan 8.270 nan 0.000 0.422 167 V N 1.533 121.467 119.914 0.033 0.000 2.343 167 V HA -0.242 3.878 4.120 -0.000 0.000 0.247 167 V C 2.037 178.010 176.094 -0.202 0.000 1.051 167 V CA 1.841 64.112 62.300 -0.049 0.000 1.036 167 V CB -0.462 31.361 31.823 -0.001 0.000 0.654 167 V HN 0.389 nan 8.190 nan 0.000 0.451 168 E N -0.643 119.484 120.200 -0.120 0.000 2.106 168 E HA -0.230 4.120 4.350 -0.000 0.000 0.192 168 E C 2.028 178.540 176.600 -0.147 0.000 0.984 168 E CA 1.507 57.813 56.400 -0.156 0.000 0.806 168 E CB -0.220 29.441 29.700 -0.064 0.000 0.750 168 E HN 0.663 nan 8.360 nan 0.000 0.458 169 F N 1.432 121.267 119.950 -0.191 0.000 2.128 169 F HA -0.082 4.445 4.527 -0.000 0.000 0.295 169 F C 1.853 177.499 175.800 -0.257 0.000 1.100 169 F CA 1.112 59.010 58.000 -0.169 0.000 1.260 169 F CB -0.104 38.859 39.000 -0.062 0.000 1.009 169 F HN -0.119 nan 8.300 nan 0.000 0.476 170 L N 0.292 121.305 121.223 -0.350 0.000 2.131 170 L HA -0.184 4.155 4.340 -0.000 0.000 0.210 170 L C 2.501 178.950 176.870 -0.702 0.000 1.092 170 L CA 1.770 56.298 54.840 -0.520 0.000 0.759 170 L CB -0.829 41.136 42.059 -0.157 0.000 0.903 170 L HN 0.312 nan 8.230 nan 0.000 0.435 171 E N 0.043 119.759 120.200 -0.807 0.000 2.072 171 E HA -0.185 4.165 4.350 -0.000 0.000 0.191 171 E C 2.201 178.497 176.600 -0.508 0.000 0.985 171 E CA 1.417 57.226 56.400 -0.985 0.000 0.801 171 E CB 0.139 29.189 29.700 -1.083 0.000 0.750 171 E HN 0.350 nan 8.360 nan 0.000 0.452 172 S N 0.840 116.253 115.700 -0.478 0.000 2.368 172 S HA -0.159 4.310 4.470 -0.000 0.000 0.225 172 S C 1.824 176.153 174.600 -0.452 0.000 1.030 172 S CA 1.022 58.990 58.200 -0.386 0.000 0.999 172 S CB -0.338 62.657 63.200 -0.342 0.000 0.844 172 S HN 0.285 nan 8.310 nan 0.000 0.459 173 L N 1.189 122.026 121.223 -0.644 0.000 2.017 173 L HA -0.028 4.311 4.340 -0.000 0.000 0.208 173 L C 1.937 178.510 176.870 -0.496 0.000 1.073 173 L CA 1.723 56.184 54.840 -0.631 0.000 0.745 173 L CB -0.984 40.592 42.059 -0.805 0.000 0.894 173 L HN 0.303 nan 8.230 nan 0.000 0.432 174 F N 0.040 119.562 119.950 -0.713 0.000 2.126 174 F HA -0.211 4.316 4.527 -0.000 0.000 0.299 174 F C 1.888 177.497 175.800 -0.320 0.000 1.096 174 F CA 1.825 59.468 58.000 -0.594 0.000 1.255 174 F CB -0.329 38.353 39.000 -0.530 0.000 0.997 174 F HN 0.084 nan 8.300 nan 0.000 0.479 175 L N 0.379 121.387 121.223 -0.359 0.000 2.599 175 L HA 0.002 4.342 4.340 -0.000 0.000 0.230 175 L C 0.358 177.051 176.870 -0.296 0.000 1.141 175 L CA 0.358 54.988 54.840 -0.350 0.000 0.877 175 L CB -0.739 41.215 42.059 -0.176 0.000 1.009 175 L HN 0.212 nan 8.230 nan 0.000 0.447 176 N N 0.473 118.991 118.700 -0.304 0.000 2.747 176 N HA -0.208 4.531 4.740 -0.000 0.000 0.249 176 N C 0.622 176.023 175.510 -0.181 0.000 1.107 176 N CA 0.901 53.811 53.050 -0.234 0.000 0.707 176 N CB -1.020 37.349 38.487 -0.197 0.000 1.054 176 N HN 0.458 nan 8.380 nan 0.000 0.555 177 K N 0.048 120.331 120.400 -0.196 0.000 2.374 177 K HA 0.230 4.550 4.320 -0.000 0.000 0.196 177 K C 0.885 177.415 176.600 -0.115 0.000 1.023 177 K CA 0.067 56.271 56.287 -0.138 0.000 1.103 177 K CB 0.449 32.869 32.500 -0.132 0.000 0.848 177 K HN 0.217 nan 8.250 nan 0.000 0.528 178 L N 1.011 122.130 121.223 -0.175 0.000 2.464 178 L HA 0.060 4.400 4.340 -0.000 0.000 0.264 178 L C 0.430 177.330 176.870 0.051 0.000 1.199 178 L CA -0.146 54.613 54.840 -0.136 0.000 0.818 178 L CB 0.969 42.772 42.059 -0.428 0.000 1.102 178 L HN -0.064 nan 8.230 nan 0.000 0.473 179 S N 1.891 117.751 115.700 0.268 0.000 3.919 179 S HA 0.511 4.981 4.470 -0.000 0.000 0.245 179 S C 0.005 174.819 174.600 0.356 0.000 1.344 179 S CA -0.364 57.996 58.200 0.268 0.000 0.896 179 S CB -0.360 62.987 63.200 0.246 0.000 1.557 179 S HN 0.629 nan 8.310 nan 0.000 0.468 180 A N 1.715 124.658 122.820 0.205 0.000 2.601 180 A HA 0.735 5.055 4.320 -0.000 0.000 0.291 180 A C -0.021 177.601 177.584 0.063 0.000 1.075 180 A CA -0.946 51.192 52.037 0.169 0.000 0.671 180 A CB 0.454 19.555 19.000 0.168 0.000 1.277 180 A HN 0.590 nan 8.150 nan 0.000 0.417 181 S N 0.374 116.100 115.700 0.043 0.000 2.568 181 S HA 0.185 4.655 4.470 -0.000 0.000 0.282 181 S C 0.938 175.526 174.600 -0.020 0.000 1.338 181 S CA 0.559 58.765 58.200 0.009 0.000 1.045 181 S CB 0.901 64.106 63.200 0.008 0.000 0.873 181 S HN 0.921 nan 8.310 nan 0.000 0.516 182 K N 1.159 121.538 120.400 -0.034 0.000 2.147 182 K HA -0.187 4.133 4.320 -0.000 0.000 0.205 182 K C 2.137 178.707 176.600 -0.051 0.000 1.049 182 K CA 1.617 57.869 56.287 -0.058 0.000 0.936 182 K CB -0.265 32.199 32.500 -0.061 0.000 0.722 182 K HN 0.887 nan 8.250 nan 0.000 0.446 183 E N 0.502 120.681 120.200 -0.034 0.000 2.038 183 E HA -0.250 4.100 4.350 -0.000 0.000 0.195 183 E C 1.502 178.083 176.600 -0.031 0.000 1.000 183 E CA 1.604 57.986 56.400 -0.029 0.000 0.803 183 E CB -0.017 29.671 29.700 -0.021 0.000 0.750 183 E HN 0.330 nan 8.360 nan 0.000 0.448 184 N N 0.396 119.080 118.700 -0.028 0.000 2.244 184 N HA -0.136 4.604 4.740 -0.000 0.000 0.183 184 N C 1.808 177.295 175.510 -0.038 0.000 1.016 184 N CA 1.064 54.098 53.050 -0.027 0.000 0.866 184 N CB -0.213 38.263 38.487 -0.018 0.000 0.980 184 N HN 0.353 nan 8.380 nan 0.000 0.430 185 Q N 0.282 120.045 119.800 -0.061 0.000 2.119 185 Q HA 0.048 4.388 4.340 -0.000 0.000 0.201 185 Q C 2.109 178.070 176.000 -0.066 0.000 0.972 185 Q CA 0.708 56.453 55.803 -0.097 0.000 0.847 185 Q CB -0.025 28.624 28.738 -0.149 0.000 0.903 185 Q HN 0.337 nan 8.270 nan 0.000 0.433 186 L N 0.194 121.387 121.223 -0.050 0.000 2.056 186 L HA -0.186 4.153 4.340 -0.000 0.000 0.207 186 L C 2.256 179.136 176.870 0.016 0.000 1.078 186 L CA 0.893 55.723 54.840 -0.017 0.000 0.749 186 L CB -0.336 41.710 42.059 -0.023 0.000 0.901 186 L HN 0.254 nan 8.230 nan 0.000 0.433 187 I N -0.826 119.743 120.570 -0.002 0.000 2.163 187 I HA -0.300 3.870 4.170 -0.000 0.000 0.243 187 I C 2.401 178.539 176.117 0.035 0.000 1.085 187 I CA 1.280 62.581 61.300 0.003 0.000 1.347 187 I CB -0.293 37.694 38.000 -0.020 0.000 1.044 187 I HN 0.024 nan 8.210 nan 0.000 0.408 188 V N 0.600 120.534 119.914 0.034 0.000 2.427 188 V HA -0.242 3.878 4.120 -0.000 0.000 0.248 188 V C 2.384 178.553 176.094 0.125 0.000 1.051 188 V CA 1.644 63.980 62.300 0.060 0.000 1.048 188 V CB -0.664 31.176 31.823 0.028 0.000 0.666 188 V HN 0.370 nan 8.190 nan 0.000 0.456 189 K N 0.011 120.499 120.400 0.146 0.000 2.057 189 K HA -0.247 4.073 4.320 -0.000 0.000 0.207 189 K C 2.233 179.030 176.600 0.329 0.000 1.049 189 K CA 1.870 58.326 56.287 0.282 0.000 0.931 189 K CB -0.143 32.489 32.500 0.221 0.000 0.714 189 K HN 0.560 nan 8.250 nan 0.000 0.440 190 E N 0.628 120.959 120.200 0.218 0.000 2.152 190 E HA -0.130 4.219 4.350 -0.000 0.000 0.192 190 E C 1.802 178.471 176.600 0.114 0.000 0.983 190 E CA 0.782 57.291 56.400 0.183 0.000 0.818 190 E CB 0.014 29.778 29.700 0.106 0.000 0.758 190 E HN 0.298 nan 8.360 nan 0.000 0.467 191 A N 0.749 123.629 122.820 0.100 0.000 2.070 191 A HA -0.088 4.232 4.320 -0.000 0.000 0.220 191 A C 1.972 179.591 177.584 0.058 0.000 1.159 191 A CA 0.780 52.858 52.037 0.069 0.000 0.656 191 A CB -0.357 18.684 19.000 0.068 0.000 0.800 191 A HN 0.325 nan 8.150 nan 0.000 0.453 192 L N 0.059 121.338 121.223 0.094 0.000 2.591 192 L HA 0.071 4.411 4.340 -0.000 0.000 0.228 192 L C 0.041 176.874 176.870 -0.061 0.000 1.133 192 L CA -0.413 54.453 54.840 0.043 0.000 0.880 192 L CB 0.054 42.153 42.059 0.065 0.000 1.033 192 L HN 0.047 nan 8.230 nan 0.000 0.450 193 V N 0.876 120.723 119.914 -0.111 0.000 2.540 193 V HA -0.056 4.064 4.120 -0.000 0.000 0.297 193 V C 1.437 177.439 176.094 -0.152 0.000 1.024 193 V CA 1.142 63.255 62.300 -0.312 0.000 1.105 193 V CB 0.863 32.516 31.823 -0.283 0.000 0.938 193 V HN 0.481 nan 8.190 nan 0.000 0.482 194 T N 0.620 115.092 114.554 -0.136 0.000 2.955 194 T HA 0.269 4.619 4.350 -0.000 0.000 0.251 194 T C 0.300 174.995 174.700 -0.009 0.000 1.002 194 T CA -0.081 62.007 62.100 -0.021 0.000 0.970 194 T CB 0.492 69.407 68.868 0.079 0.000 1.091 194 T HN 0.616 nan 8.240 nan 0.000 0.495 195 E N 0.274 120.451 120.200 -0.039 0.000 2.308 195 E HA 0.635 4.985 4.350 -0.000 0.000 0.275 195 E C -1.944 174.613 176.600 -0.071 0.000 0.890 195 E CA -0.954 55.440 56.400 -0.009 0.000 0.754 195 E CB 2.153 31.911 29.700 0.097 0.000 1.207 195 E HN 0.353 nan 8.360 nan 0.000 0.426 196 A N 2.573 125.324 122.820 -0.114 0.000 2.356 196 A HA 0.893 5.213 4.320 -0.000 0.000 0.310 196 A C -1.184 176.235 177.584 -0.275 0.000 1.075 196 A CA -0.057 51.874 52.037 -0.178 0.000 0.746 196 A CB 1.596 20.520 19.000 -0.126 0.000 1.221 196 A HN 0.618 nan 8.150 nan 0.000 0.443 197 A N 2.904 125.453 122.820 -0.452 0.000 2.556 197 A HA 0.850 5.170 4.320 -0.000 0.000 0.294 197 A C -2.359 175.006 177.584 -0.365 0.000 1.091 197 A CA -1.484 50.236 52.037 -0.528 0.000 0.704 197 A CB 0.636 18.974 19.000 -1.103 0.000 1.300 197 A HN 0.439 nan 8.150 nan 0.000 0.406 198 P HA -0.132 nan 4.420 nan 0.000 0.216 198 P C 0.728 177.970 177.300 -0.097 0.000 1.150 198 P CA 1.352 64.375 63.100 -0.127 0.000 0.843 198 P CB 0.389 32.040 31.700 -0.081 0.000 0.787 199 E N -2.032 118.099 120.200 -0.115 0.000 2.452 199 E HA 0.078 4.428 4.350 -0.000 0.000 0.197 199 E C 0.306 176.986 176.600 0.135 0.000 1.022 199 E CA 0.284 56.702 56.400 0.031 0.000 0.890 199 E CB 0.089 29.863 29.700 0.125 0.000 0.918 199 E HN 0.462 nan 8.360 nan 0.000 0.496 200 Y N -2.342 117.965 120.300 0.012 0.000 2.689 200 Y HA 0.642 5.192 4.550 -0.000 0.000 0.333 200 Y C -1.476 174.417 175.900 -0.013 0.000 1.208 200 Y CA -1.628 56.481 58.100 0.015 0.000 1.055 200 Y CB 0.771 39.238 38.460 0.012 0.000 1.304 200 Y HN -0.244 nan 8.280 nan 0.000 0.455 201 L N 2.198 123.548 121.223 0.213 0.000 2.406 201 L HA 0.722 5.062 4.340 -0.000 0.000 0.272 201 L C -1.342 175.532 176.870 0.007 0.000 0.980 201 L CA -0.797 54.061 54.840 0.030 0.000 0.831 201 L CB 2.123 44.173 42.059 -0.015 0.000 1.253 201 L HN 0.691 nan 8.230 nan 0.000 0.406 202 V N 4.250 124.122 119.914 -0.070 0.000 2.394 202 V HA 0.449 4.569 4.120 -0.000 0.000 0.282 202 V C -0.326 175.523 176.094 -0.408 0.000 1.031 202 V CA -0.669 61.555 62.300 -0.127 0.000 0.881 202 V CB 1.205 33.054 31.823 0.043 0.000 0.982 202 V HN 0.585 nan 8.190 nan 0.000 0.451 203 H N 3.365 122.080 119.070 -0.591 0.000 2.481 203 H HA 0.697 5.253 4.556 -0.000 0.000 0.333 203 H C -0.128 174.818 175.328 -0.637 0.000 1.066 203 H CA -0.243 55.326 56.048 -0.798 0.000 1.209 203 H CB 2.133 30.803 29.762 -1.821 0.000 1.445 203 H HN 0.767 nan 8.280 nan 0.000 0.488 204 S N 2.664 118.215 115.700 -0.249 0.000 2.596 204 S HA 0.596 5.066 4.470 -0.000 0.000 0.270 204 S C -1.141 173.438 174.600 -0.035 0.000 1.155 204 S CA -1.087 56.981 58.200 -0.220 0.000 0.827 204 S CB 3.295 66.379 63.200 -0.194 0.000 1.130 204 S HN 0.488 nan 8.310 nan 0.000 0.467 205 K N 1.149 121.543 120.400 -0.010 0.000 2.553 205 K HA 0.586 4.906 4.320 -0.000 0.000 0.250 205 K C -0.519 176.269 176.600 0.313 0.000 0.953 205 K CA -0.048 56.316 56.287 0.128 0.000 0.800 205 K CB 1.842 34.366 32.500 0.040 0.000 1.243 205 K HN 1.021 nan 8.250 nan 0.000 0.435 206 T N -0.214 114.568 114.554 0.380 0.000 2.881 206 T HA 0.868 5.218 4.350 -0.000 0.000 0.278 206 T C 0.295 175.195 174.700 0.334 0.000 0.982 206 T CA -0.521 61.849 62.100 0.450 0.000 0.989 206 T CB 1.555 70.615 68.868 0.319 0.000 1.058 206 T HN 0.633 nan 8.240 nan 0.000 0.529 207 G N 0.022 109.077 108.800 0.424 0.000 2.755 207 G HA2 0.546 4.506 3.960 -0.000 0.000 0.297 207 G HA3 0.546 4.506 3.960 -0.000 0.000 0.297 207 G C -2.160 173.085 174.900 0.575 0.000 1.441 207 G CA -0.757 44.605 45.100 0.437 0.000 0.964 207 G HN 0.756 nan 8.290 nan 0.000 0.540 208 F N 2.030 122.151 119.950 0.286 0.000 2.651 208 F HA 0.478 5.005 4.527 -0.000 0.000 0.329 208 F C 0.943 176.852 175.800 0.182 0.000 1.186 208 F CA -0.831 57.301 58.000 0.221 0.000 1.046 208 F CB 1.874 40.966 39.000 0.154 0.000 1.296 208 F HN 0.576 nan 8.300 nan 0.000 0.497 209 S N 3.200 118.804 115.700 -0.160 0.000 2.436 209 S HA 0.562 5.032 4.470 -0.000 0.000 0.228 209 S C 0.855 175.080 174.600 -0.625 0.000 1.014 209 S CA 0.493 58.533 58.200 -0.267 0.000 0.950 209 S CB -0.415 62.755 63.200 -0.050 0.000 0.784 209 S HN 2.036 nan 8.310 nan 0.000 0.504 210 G N -0.186 107.790 108.800 -1.375 0.000 2.528 210 G HA2 0.073 4.033 3.960 -0.000 0.000 0.681 210 G HA3 0.073 4.033 3.960 -0.000 0.000 0.681 210 G C 0.104 174.783 174.900 -0.368 0.000 1.340 210 G CA -0.510 43.966 45.100 -1.040 0.000 0.855 210 G HN 0.411 nan 8.290 nan 0.000 0.649 211 V N 1.965 121.883 119.914 0.007 0.000 2.257 211 V HA 0.031 4.151 4.120 -0.000 0.000 0.257 211 V C 2.955 179.091 176.094 0.070 0.000 1.077 211 V CA 3.901 66.292 62.300 0.151 0.000 1.063 211 V CB -1.362 30.543 31.823 0.136 0.000 0.664 211 V HN 2.923 nan 8.190 nan 0.000 0.450 212 G N -0.124 108.685 108.800 0.016 0.000 2.552 212 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.265 212 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.265 212 G C 0.094 175.011 174.900 0.029 0.000 1.234 212 G CA 0.829 45.938 45.100 0.015 0.000 0.944 212 G HN 1.408 nan 8.290 nan 0.000 0.568 213 T N -3.079 111.493 114.554 0.030 0.000 2.865 213 T HA 0.659 5.009 4.350 -0.000 0.000 0.294 213 T C 0.951 175.670 174.700 0.032 0.000 1.119 213 T CA 0.553 62.670 62.100 0.029 0.000 1.007 213 T CB 1.915 70.796 68.868 0.021 0.000 1.225 213 T HN 1.003 nan 8.240 nan 0.000 0.515 214 E N 1.170 121.387 120.200 0.028 0.000 2.160 214 E HA -0.103 4.247 4.350 -0.000 0.000 0.195 214 E C 1.880 178.496 176.600 0.027 0.000 0.991 214 E CA 1.643 58.060 56.400 0.028 0.000 0.810 214 E CB -0.750 28.964 29.700 0.023 0.000 0.742 214 E HN 0.704 nan 8.360 nan 0.000 0.466 215 S N -0.563 115.151 115.700 0.024 0.000 2.603 215 S HA 0.054 4.524 4.470 -0.000 0.000 0.220 215 S C 0.484 175.100 174.600 0.027 0.000 0.967 215 S CA 0.250 58.464 58.200 0.022 0.000 0.920 215 S CB -0.281 62.929 63.200 0.017 0.000 0.773 215 S HN 0.267 nan 8.310 nan 0.000 0.529 216 N N 1.049 119.769 118.700 0.033 0.000 3.409 216 N HA 0.195 4.935 4.740 -0.000 0.000 0.169 216 N C -3.355 172.183 175.510 0.046 0.000 1.443 216 N CA -0.741 52.334 53.050 0.041 0.000 0.933 216 N CB 0.901 39.407 38.487 0.032 0.000 1.669 216 N HN 0.036 nan 8.380 nan 0.000 0.640 217 P HA 0.237 nan 4.420 nan 0.000 0.269 217 P C 0.765 178.104 177.300 0.064 0.000 1.209 217 P CA 0.140 63.274 63.100 0.057 0.000 0.776 217 P CB 0.762 32.492 31.700 0.051 0.000 0.876 218 G N 0.872 109.718 108.800 0.078 0.000 2.684 218 G HA2 0.382 4.342 3.960 -0.000 0.000 0.255 218 G HA3 0.382 4.342 3.960 -0.000 0.000 0.255 218 G C -0.840 174.117 174.900 0.095 0.000 1.219 218 G CA -0.361 44.786 45.100 0.077 0.000 0.901 218 G HN 0.506 nan 8.290 nan 0.000 0.548 219 V N -0.392 119.580 119.914 0.097 0.000 2.709 219 V HA 0.767 4.887 4.120 -0.000 0.000 0.308 219 V C -0.178 176.022 176.094 0.177 0.000 1.062 219 V CA -0.311 61.970 62.300 -0.031 0.000 0.901 219 V CB 1.538 33.185 31.823 -0.293 0.000 1.003 219 V HN 1.300 nan 8.190 nan 0.000 0.425 220 A N 5.864 128.750 122.820 0.111 0.000 2.330 220 A HA 0.904 5.224 4.320 -0.000 0.000 0.327 220 A C -1.503 176.230 177.584 0.249 0.000 1.155 220 A CA -0.549 51.664 52.037 0.294 0.000 0.803 220 A CB 0.918 20.013 19.000 0.158 0.000 1.208 220 A HN 0.893 nan 8.150 nan 0.000 0.477 221 W N 0.066 121.567 121.300 0.336 0.000 2.820 221 W HA 0.689 5.349 4.660 0.000 0.000 0.350 221 W C -0.964 175.888 176.519 0.555 0.000 1.116 221 W CA -0.025 57.570 57.345 0.417 0.000 1.146 221 W CB 1.664 31.323 29.460 0.331 0.000 1.433 221 W HN 0.688 nan 8.180 nan 0.000 0.561 222 W N 3.367 125.100 121.300 0.722 0.000 3.089 222 W HA 0.528 5.188 4.660 -0.000 0.000 0.333 222 W C -1.625 175.296 176.519 0.670 0.000 1.053 222 W CA -1.426 56.244 57.345 0.542 0.000 1.257 222 W CB 0.725 30.400 29.460 0.358 0.000 1.281 222 W HN 0.333 nan 8.180 nan 0.000 0.427 223 V N 3.922 123.949 119.914 0.188 0.000 3.040 223 V HA 1.100 5.220 4.120 -0.000 0.000 0.312 223 V C -0.064 175.592 176.094 -0.729 0.000 1.115 223 V CA -0.180 62.033 62.300 -0.145 0.000 0.998 223 V CB 1.356 33.186 31.823 0.011 0.000 1.042 223 V HN 1.238 nan 8.190 nan 0.000 0.433 224 G N 1.158 109.209 108.800 -1.248 0.000 2.367 224 G HA2 0.491 4.450 3.960 -0.000 0.000 0.272 224 G HA3 0.491 4.450 3.960 -0.000 0.000 0.272 224 G C -1.820 172.621 174.900 -0.765 0.000 1.271 224 G CA -0.016 44.533 45.100 -0.918 0.000 0.893 224 G HN 2.330 nan 8.290 nan 0.000 0.485 225 W N -1.090 119.916 121.300 -0.489 0.000 3.248 225 W HA 0.734 5.394 4.660 -0.000 0.000 0.311 225 W C -1.618 174.906 176.519 0.008 0.000 1.258 225 W CA -1.356 55.850 57.345 -0.232 0.000 1.191 225 W CB 1.264 30.536 29.460 -0.312 0.000 1.389 225 W HN 0.577 nan 8.180 nan 0.000 0.561 226 V N 2.325 122.299 119.914 0.099 0.000 2.448 226 V HA 0.328 4.448 4.120 -0.000 0.000 0.295 226 V C -0.570 175.597 176.094 0.122 0.000 1.025 226 V CA -0.894 61.449 62.300 0.073 0.000 0.859 226 V CB 1.474 33.324 31.823 0.045 0.000 0.988 226 V HN 0.617 nan 8.190 nan 0.000 0.431 227 E N 3.729 124.032 120.200 0.172 0.000 2.046 227 E HA 0.359 4.709 4.350 -0.000 0.000 0.279 227 E C -0.420 176.310 176.600 0.216 0.000 0.989 227 E CA -0.308 56.210 56.400 0.196 0.000 0.798 227 E CB 1.214 31.099 29.700 0.307 0.000 1.086 227 E HN 0.474 nan 8.360 nan 0.000 0.399 228 K N 3.118 123.641 120.400 0.204 0.000 2.521 228 K HA 0.409 4.728 4.320 -0.000 0.000 0.248 228 K C 0.356 177.060 176.600 0.173 0.000 0.978 228 K CA 0.044 56.467 56.287 0.227 0.000 0.947 228 K CB 0.723 33.360 32.500 0.229 0.000 1.165 228 K HN 0.658 nan 8.250 nan 0.000 0.445 229 G N 2.047 110.937 108.800 0.149 0.000 2.536 229 G HA2 -0.399 3.561 3.960 -0.000 0.000 0.280 229 G HA3 -0.399 3.561 3.960 -0.000 0.000 0.280 229 G C 0.612 175.573 174.900 0.101 0.000 1.152 229 G CA 0.524 45.690 45.100 0.111 0.000 0.970 229 G HN 0.675 nan 8.290 nan 0.000 0.549 230 T N -1.164 113.437 114.554 0.079 0.000 3.069 230 T HA 0.524 4.874 4.350 -0.000 0.000 0.252 230 T C 0.593 175.322 174.700 0.048 0.000 1.053 230 T CA 1.331 63.474 62.100 0.072 0.000 0.964 230 T CB 0.773 69.674 68.868 0.055 0.000 1.005 230 T HN 0.641 nan 8.240 nan 0.000 0.532 231 E N 0.875 121.089 120.200 0.024 0.000 2.250 231 E HA 0.630 4.979 4.350 -0.000 0.000 0.269 231 E C -1.266 175.240 176.600 -0.156 0.000 1.018 231 E CA -0.954 55.391 56.400 -0.092 0.000 0.873 231 E CB 1.881 31.513 29.700 -0.112 0.000 1.134 231 E HN 0.099 nan 8.360 nan 0.000 0.403 232 V N 3.822 123.487 119.914 -0.415 0.000 2.888 232 V HA 0.546 4.666 4.120 -0.000 0.000 0.309 232 V C -1.891 173.722 176.094 -0.801 0.000 1.114 232 V CA -0.522 61.444 62.300 -0.556 0.000 0.940 232 V CB 1.191 32.464 31.823 -0.916 0.000 1.021 232 V HN 0.665 nan 8.190 nan 0.000 0.426 233 Y N 5.572 125.584 120.300 -0.481 0.000 2.361 233 Y HA 0.697 5.247 4.550 -0.000 0.000 0.337 233 Y C -0.496 175.184 175.900 -0.366 0.000 0.965 233 Y CA -0.796 57.112 58.100 -0.320 0.000 1.091 233 Y CB 1.855 40.269 38.460 -0.077 0.000 1.182 233 Y HN 0.555 nan 8.280 nan 0.000 0.450 234 F N 4.398 124.446 119.950 0.163 0.000 2.422 234 F HA 0.659 5.186 4.527 -0.000 0.000 0.333 234 F C -0.367 175.517 175.800 0.140 0.000 1.095 234 F CA -1.241 56.807 58.000 0.080 0.000 1.038 234 F CB 1.115 40.084 39.000 -0.050 0.000 1.156 234 F HN 0.329 nan 8.300 nan 0.000 0.483 235 F N 0.351 120.410 119.950 0.182 0.000 2.613 235 F HA 0.940 5.467 4.527 -0.000 0.000 0.310 235 F C -1.393 174.466 175.800 0.098 0.000 1.085 235 F CA -1.782 56.226 58.000 0.012 0.000 0.945 235 F CB 1.445 40.438 39.000 -0.012 0.000 1.298 235 F HN 0.626 nan 8.300 nan 0.000 0.455 236 A N 2.769 125.793 122.820 0.339 0.000 2.437 236 A HA 0.743 5.063 4.320 -0.000 0.000 0.293 236 A C -2.402 175.566 177.584 0.640 0.000 1.038 236 A CA -0.472 51.841 52.037 0.460 0.000 0.708 236 A CB 1.018 20.228 19.000 0.349 0.000 1.251 236 A HN 1.109 nan 8.150 nan 0.000 0.409 237 F N 3.332 123.678 119.950 0.660 0.000 2.556 237 F HA 0.738 5.265 4.527 -0.000 0.000 0.314 237 F C -0.775 175.257 175.800 0.386 0.000 1.106 237 F CA -0.693 57.669 58.000 0.603 0.000 0.911 237 F CB 2.024 41.462 39.000 0.730 0.000 1.190 237 F HN 0.762 nan 8.300 nan 0.000 0.448 238 N N 5.311 123.670 118.700 -0.568 0.000 2.396 238 N HA 0.726 5.465 4.740 -0.000 0.000 0.275 238 N C -1.616 173.365 175.510 -0.882 0.000 1.218 238 N CA -0.871 51.741 53.050 -0.729 0.000 0.812 238 N CB 2.065 39.768 38.487 -1.307 0.000 1.592 238 N HN 0.804 nan 8.380 nan 0.000 0.480 239 M N -1.438 117.833 119.600 -0.549 0.000 2.520 239 M HA 0.566 5.046 4.480 -0.000 0.000 0.280 239 M C -2.014 174.161 176.300 -0.208 0.000 1.232 239 M CA -0.836 54.267 55.300 -0.328 0.000 0.892 239 M CB 2.123 34.670 32.600 -0.088 0.000 1.728 239 M HN 0.188 nan 8.290 nan 0.000 0.475 240 D N 2.722 123.043 120.400 -0.133 0.000 2.389 240 D HA 0.555 5.195 4.640 -0.000 0.000 0.247 240 D C -0.944 175.363 176.300 0.012 0.000 1.128 240 D CA 0.303 54.270 54.000 -0.056 0.000 0.884 240 D CB 1.824 42.612 40.800 -0.021 0.000 1.194 240 D HN 0.709 nan 8.370 nan 0.000 0.441 241 I N 1.348 121.958 120.570 0.068 0.000 2.571 241 I HA 0.155 4.324 4.170 -0.000 0.000 0.289 241 I C -0.543 175.656 176.117 0.136 0.000 1.115 241 I CA -0.529 60.824 61.300 0.088 0.000 1.045 241 I CB 1.723 39.765 38.000 0.070 0.000 1.238 241 I HN 0.229 nan 8.210 nan 0.000 0.424 242 D N 4.770 125.223 120.400 0.090 0.000 2.469 242 D HA 0.126 4.766 4.640 -0.000 0.000 0.213 242 D C -0.389 175.962 176.300 0.085 0.000 1.135 242 D CA -0.053 54.001 54.000 0.091 0.000 0.834 242 D CB 0.323 41.158 40.800 0.058 0.000 1.009 242 D HN 0.586 nan 8.370 nan 0.000 0.507 243 N N 0.294 119.037 118.700 0.071 0.000 2.455 243 N HA 0.046 4.786 4.740 -0.000 0.000 0.285 243 N C 0.149 175.665 175.510 0.009 0.000 1.080 243 N CA -0.319 52.759 53.050 0.047 0.000 0.932 243 N CB 1.916 40.415 38.487 0.019 0.000 1.610 243 N HN -0.228 nan 8.380 nan 0.000 0.493 244 E N 0.937 121.151 120.200 0.024 0.000 2.333 244 E HA -0.190 4.160 4.350 -0.000 0.000 0.198 244 E C 0.757 177.298 176.600 -0.098 0.000 1.007 244 E CA 0.925 57.289 56.400 -0.059 0.000 0.845 244 E CB -0.113 29.604 29.700 0.028 0.000 0.766 244 E HN 0.597 nan 8.360 nan 0.000 0.507 245 N N 0.609 119.273 118.700 -0.059 0.000 2.571 245 N HA -0.106 4.634 4.740 -0.000 0.000 0.189 245 N C 1.075 176.532 175.510 -0.089 0.000 1.154 245 N CA 0.586 53.597 53.050 -0.066 0.000 0.907 245 N CB 0.203 38.665 38.487 -0.042 0.000 0.977 245 N HN -0.079 nan 8.380 nan 0.000 0.449 246 K N -0.269 120.069 120.400 -0.103 0.000 2.374 246 K HA 0.170 4.490 4.320 -0.000 0.000 0.196 246 K C 1.165 177.671 176.600 -0.157 0.000 1.023 246 K CA -0.224 55.999 56.287 -0.107 0.000 1.103 246 K CB -0.047 32.411 32.500 -0.070 0.000 0.848 246 K HN 0.138 nan 8.250 nan 0.000 0.528 247 L N 2.634 123.725 121.223 -0.219 0.000 2.043 247 L HA -0.132 4.208 4.340 -0.000 0.000 0.212 247 L C -0.914 175.818 176.870 -0.229 0.000 1.075 247 L CA 2.006 56.676 54.840 -0.282 0.000 0.752 247 L CB -1.166 40.688 42.059 -0.341 0.000 0.891 247 L HN 0.076 nan 8.230 nan 0.000 0.432 248 P HA -0.158 nan 4.420 nan 0.000 0.225 248 P C 1.911 179.041 177.300 -0.283 0.000 1.148 248 P CA 1.207 64.166 63.100 -0.235 0.000 0.779 248 P CB -0.002 31.584 31.700 -0.190 0.000 0.780 249 L N -0.317 120.761 121.223 -0.241 0.000 2.275 249 L HA -0.027 4.313 4.340 -0.000 0.000 0.215 249 L C 3.004 179.644 176.870 -0.384 0.000 1.119 249 L CA 0.837 55.515 54.840 -0.271 0.000 0.790 249 L CB -0.810 41.149 42.059 -0.168 0.000 0.919 249 L HN -0.052 nan 8.230 nan 0.000 0.443 250 R N 0.995 121.311 120.500 -0.307 0.000 2.127 250 R HA -0.181 4.158 4.340 -0.000 0.000 0.238 250 R C 1.926 177.791 176.300 -0.725 0.000 1.134 250 R CA 1.505 57.399 56.100 -0.344 0.000 0.975 250 R CB 0.101 30.367 30.300 -0.057 0.000 0.865 250 R HN 0.358 nan 8.270 nan 0.000 0.447 251 K N -0.545 119.397 120.400 -0.763 0.000 2.262 251 K HA 0.024 4.344 4.320 -0.000 0.000 0.200 251 K C 2.206 178.296 176.600 -0.850 0.000 1.058 251 K CA 0.841 56.446 56.287 -1.136 0.000 0.974 251 K CB 0.248 32.039 32.500 -1.182 0.000 0.910 251 K HN 0.182 nan 8.250 nan 0.000 0.484 252 S N 1.826 117.156 115.700 -0.616 0.000 2.359 252 S HA -0.173 4.297 4.470 -0.000 0.000 0.224 252 S C 2.088 176.378 174.600 -0.517 0.000 1.035 252 S CA 1.067 58.979 58.200 -0.480 0.000 1.018 252 S CB -0.694 62.291 63.200 -0.358 0.000 0.876 252 S HN 0.170 nan 8.310 nan 0.000 0.448 253 I N 2.670 122.876 120.570 -0.607 0.000 2.127 253 I HA -0.096 4.074 4.170 -0.000 0.000 0.241 253 I C -0.681 174.963 176.117 -0.789 0.000 1.075 253 I CA 1.374 62.274 61.300 -0.667 0.000 1.334 253 I CB -1.412 36.137 38.000 -0.752 0.000 1.040 253 I HN 0.303 nan 8.210 nan 0.000 0.405 254 P HA -0.090 nan 4.420 nan 0.000 0.217 254 P C 1.620 178.497 177.300 -0.706 0.000 1.151 254 P CA 1.419 63.880 63.100 -1.066 0.000 0.828 254 P CB -0.086 31.242 31.700 -0.619 0.000 0.788 255 T N -0.280 113.981 114.554 -0.489 0.000 2.746 255 T HA -0.126 4.224 4.350 -0.000 0.000 0.267 255 T C 1.639 176.127 174.700 -0.353 0.000 1.039 255 T CA 1.278 63.170 62.100 -0.347 0.000 1.142 255 T CB -0.476 68.199 68.868 -0.321 0.000 0.866 255 T HN 0.230 nan 8.240 nan 0.000 0.444 256 K N 0.650 120.821 120.400 -0.382 0.000 2.026 256 K HA 0.012 4.332 4.320 -0.000 0.000 0.208 256 K C 2.254 178.664 176.600 -0.317 0.000 1.048 256 K CA 1.206 57.309 56.287 -0.305 0.000 0.929 256 K CB -0.364 31.964 32.500 -0.286 0.000 0.713 256 K HN 0.330 nan 8.250 nan 0.000 0.439 257 I N 0.963 121.257 120.570 -0.461 0.000 2.226 257 I HA -0.289 3.881 4.170 -0.000 0.000 0.245 257 I C 2.442 178.319 176.117 -0.400 0.000 1.100 257 I CA 1.373 62.367 61.300 -0.510 0.000 1.374 257 I CB -0.201 37.259 38.000 -0.900 0.000 1.057 257 I HN 0.203 nan 8.210 nan 0.000 0.413 258 M N -0.014 119.342 119.600 -0.407 0.000 2.319 258 M HA -0.072 4.408 4.480 -0.000 0.000 0.265 258 M C 2.442 178.575 176.300 -0.278 0.000 1.068 258 M CA 1.266 56.376 55.300 -0.318 0.000 1.118 258 M CB -0.330 32.066 32.600 -0.341 0.000 1.395 258 M HN 0.281 nan 8.290 nan 0.000 0.435 259 A N 0.513 123.183 122.820 -0.250 0.000 1.930 259 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 259 A C 2.306 179.807 177.584 -0.137 0.000 1.175 259 A CA 1.952 53.875 52.037 -0.190 0.000 0.627 259 A CB -0.760 18.140 19.000 -0.167 0.000 0.815 259 A HN 0.550 nan 8.150 nan 0.000 0.443 260 S N 0.082 115.710 115.700 -0.120 0.000 2.383 260 S HA -0.133 4.337 4.470 -0.000 0.000 0.227 260 S C 1.307 175.893 174.600 -0.024 0.000 1.026 260 S CA 1.282 59.452 58.200 -0.050 0.000 0.981 260 S CB -0.406 62.788 63.200 -0.010 0.000 0.818 260 S HN 0.528 nan 8.310 nan 0.000 0.472 261 E N 1.352 121.524 120.200 -0.045 0.000 2.516 261 E HA 0.129 4.479 4.350 -0.000 0.000 0.199 261 E C 1.394 177.943 176.600 -0.084 0.000 1.069 261 E CA 0.571 56.958 56.400 -0.022 0.000 0.876 261 E CB -0.781 28.899 29.700 -0.033 0.000 0.843 261 E HN 0.781 nan 8.360 nan 0.000 0.530 262 G N 1.589 110.325 108.800 -0.107 0.000 2.179 262 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.257 262 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.257 262 G C 0.919 175.708 174.900 -0.186 0.000 1.010 262 G CA 0.648 45.684 45.100 -0.107 0.000 0.736 262 G HN 0.387 nan 8.290 nan 0.000 0.513 263 I N -0.350 120.027 120.570 -0.322 0.000 2.400 263 I HA 0.092 4.262 4.170 -0.000 0.000 0.248 263 I C 2.512 178.277 176.117 -0.587 0.000 1.109 263 I CA 1.831 62.835 61.300 -0.493 0.000 1.425 263 I CB -0.156 37.413 38.000 -0.718 0.000 1.094 263 I HN 0.493 nan 8.210 nan 0.000 0.425 264 I N -3.957 116.281 120.570 -0.553 0.000 4.774 264 I HA 0.454 4.624 4.170 -0.000 0.000 0.330 264 I C 1.541 177.501 176.117 -0.261 0.000 1.287 264 I CA 0.396 61.251 61.300 -0.742 0.000 1.311 264 I CB 0.291 37.912 38.000 -0.631 0.000 1.315 264 I HN 0.162 nan 8.210 nan 0.000 0.459 265 G N 2.290 110.973 108.800 -0.195 0.000 2.309 265 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.286 265 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.286 265 G C 0.720 175.581 174.900 -0.065 0.000 1.002 265 G CA 0.415 45.455 45.100 -0.100 0.000 0.786 265 G HN 0.862 nan 8.290 nan 0.000 0.511 266 G N 0.000 108.753 108.800 -0.078 0.000 5.446 266 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 266 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 266 G CA 0.000 45.071 45.100 -0.049 0.000 0.502 266 G HN 0.000 nan 8.290 nan 0.000 0.925