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 1k57_1_D DATA FIRST_RESID 22 DATA SEQUENCE ITENTSWNKE FSAEAVNGVF VLcKSSSKSc ATNDLARASK EYLPASTFKI DATA SEQUENCE PNAIIGLETG VIKNEHQVFK XXXXXRAMKQ WERDLTLRGA IQVSAVPVFQ DATA SEQUENCE QIAREVGEVR MQKYLKKFSY GNQNISGGID KFWLEGQLRI SAVNQVEFLE DATA SEQUENCE SLYLNKLSAS KENQLIVKEA LVTEAAPEYL VHSKTGFSGV GTESNPGVAW DATA SEQUENCE WVGWVEKETE VYFFAFNMDI DNESKLPLRK SIPTKIMESE GIIGG 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 22 I HA 0.000 nan 4.170 nan 0.000 0.288 22 I C 0.000 176.115 176.117 -0.003 0.000 1.063 22 I CA 0.000 61.307 61.300 0.011 0.000 1.566 22 I CB 0.000 38.013 38.000 0.021 0.000 1.214 23 T N 1.872 116.417 114.554 -0.015 0.000 2.918 23 T HA 0.523 4.858 4.350 -0.025 0.000 0.286 23 T C -0.470 174.187 174.700 -0.072 0.000 1.026 23 T CA -0.698 61.377 62.100 -0.042 0.000 1.031 23 T CB 2.012 70.849 68.868 -0.052 0.000 1.046 23 T HN 0.666 nan 8.240 nan 0.000 0.479 24 E N 1.285 121.439 120.200 -0.076 0.000 2.283 24 E HA 0.195 4.530 4.350 -0.025 0.000 0.278 24 E C -0.584 175.908 176.600 -0.181 0.000 1.027 24 E CA -0.604 55.738 56.400 -0.098 0.000 0.843 24 E CB 0.522 30.188 29.700 -0.056 0.000 1.062 24 E HN 0.581 nan 8.360 nan 0.000 0.401 25 N N 2.993 121.522 118.700 -0.285 0.000 2.626 25 N HA 0.026 4.751 4.740 -0.025 0.000 0.242 25 N C 0.539 175.909 175.510 -0.234 0.000 1.005 25 N CA -0.060 52.725 53.050 -0.442 0.000 0.905 25 N CB 1.144 38.945 38.487 -1.143 0.000 1.128 25 N HN 0.608 nan 8.380 nan 0.000 0.512 26 T N -0.260 114.226 114.554 -0.113 0.000 2.759 26 T HA -0.215 4.120 4.350 -0.025 0.000 0.269 26 T C 1.870 176.603 174.700 0.055 0.000 1.042 26 T CA 1.906 63.998 62.100 -0.013 0.000 1.140 26 T CB -0.388 68.477 68.868 -0.005 0.000 0.864 26 T HN 0.400 nan 8.240 nan 0.000 0.455 27 S N 0.127 115.847 115.700 0.034 0.000 2.419 27 S HA -0.119 4.336 4.470 -0.025 0.000 0.235 27 S C 1.536 176.329 174.600 0.321 0.000 1.019 27 S CA 0.735 59.019 58.200 0.140 0.000 0.982 27 S CB -1.056 62.221 63.200 0.127 0.000 0.789 27 S HN 0.698 nan 8.310 nan 0.000 0.490 28 W N 2.692 124.079 121.300 0.145 0.000 2.961 28 W HA 0.329 4.974 4.660 -0.025 0.000 0.240 28 W C 1.441 178.150 176.519 0.318 0.000 1.305 28 W CA -0.989 56.488 57.345 0.220 0.000 1.465 28 W CB -1.309 28.320 29.460 0.281 0.000 1.135 28 W HN 0.439 nan 8.180 nan 0.000 0.688 29 N N 0.490 119.443 118.700 0.423 0.000 2.467 29 N HA -0.092 4.633 4.740 -0.025 0.000 0.184 29 N C 1.724 177.450 175.510 0.360 0.000 1.106 29 N CA 0.467 53.749 53.050 0.387 0.000 0.892 29 N CB -0.021 38.580 38.487 0.190 0.000 0.969 29 N HN 0.328 nan 8.380 nan 0.000 0.454 30 K N 1.595 122.160 120.400 0.276 0.000 2.032 30 K HA -0.139 4.166 4.320 -0.025 0.000 0.209 30 K C 1.286 177.954 176.600 0.113 0.000 1.048 30 K CA 1.219 57.605 56.287 0.165 0.000 0.927 30 K CB 0.246 32.821 32.500 0.126 0.000 0.712 30 K HN -0.028 nan 8.250 nan 0.000 0.441 31 E N -0.017 120.217 120.200 0.058 0.000 2.152 31 E HA -0.117 4.218 4.350 -0.025 0.000 0.192 31 E C 1.962 178.511 176.600 -0.085 0.000 0.983 31 E CA 0.917 57.261 56.400 -0.093 0.000 0.818 31 E CB -0.242 29.306 29.700 -0.253 0.000 0.758 31 E HN 0.337 nan 8.360 nan 0.000 0.467 32 F N 1.205 121.195 119.950 0.067 0.000 2.102 32 F HA -0.185 4.325 4.527 -0.028 0.000 0.298 32 F C 2.862 178.690 175.800 0.048 0.000 1.105 32 F CA 1.330 59.372 58.000 0.071 0.000 1.239 32 F CB -0.766 38.288 39.000 0.090 0.000 0.991 32 F HN -0.029 nan 8.300 nan 0.000 0.474 33 S N -0.051 115.795 115.700 0.244 0.000 2.359 33 S HA -0.211 4.244 4.470 -0.025 0.000 0.224 33 S C 2.290 176.942 174.600 0.085 0.000 1.035 33 S CA 1.197 59.481 58.200 0.140 0.000 1.018 33 S CB -0.638 62.632 63.200 0.116 0.000 0.876 33 S HN 0.311 nan 8.310 nan 0.000 0.448 34 A N 1.057 123.914 122.820 0.062 0.000 1.978 34 A HA -0.061 4.244 4.320 -0.025 0.000 0.220 34 A C 1.932 179.524 177.584 0.013 0.000 1.170 34 A CA 1.532 53.584 52.037 0.025 0.000 0.636 34 A CB -0.380 18.621 19.000 0.001 0.000 0.810 34 A HN 0.578 nan 8.150 nan 0.000 0.448 35 E N -1.319 118.890 120.200 0.015 0.000 2.474 35 E HA 0.343 4.678 4.350 -0.025 0.000 0.195 35 E C 0.694 177.314 176.600 0.033 0.000 1.039 35 E CA 0.586 56.989 56.400 0.005 0.000 0.881 35 E CB -0.089 29.597 29.700 -0.024 0.000 0.970 35 E HN 0.793 nan 8.360 nan 0.000 0.486 36 A N 0.896 123.751 122.820 0.058 0.000 2.687 36 A HA -0.172 4.133 4.320 -0.025 0.000 0.299 36 A C 0.497 178.128 177.584 0.079 0.000 1.497 36 A CA 0.829 52.905 52.037 0.065 0.000 0.751 36 A CB -2.468 16.557 19.000 0.042 0.000 1.048 36 A HN 0.218 nan 8.150 nan 0.000 0.464 37 V N -2.720 117.269 119.914 0.126 0.000 2.914 37 V HA 0.861 4.966 4.120 -0.025 0.000 0.314 37 V C -0.266 175.946 176.094 0.196 0.000 1.084 37 V CA -1.533 60.852 62.300 0.142 0.000 0.963 37 V CB 2.195 34.108 31.823 0.150 0.000 1.025 37 V HN 0.409 nan 8.190 nan 0.000 0.432 38 N N 1.855 120.623 118.700 0.113 0.000 2.419 38 N HA 0.833 5.558 4.740 -0.025 0.000 0.277 38 N C 0.080 175.577 175.510 -0.022 0.000 1.006 38 N CA 0.434 53.502 53.050 0.031 0.000 0.923 38 N CB 1.866 40.351 38.487 -0.004 0.000 1.140 38 N HN 1.341 nan 8.380 nan 0.000 0.488 39 G N -0.679 108.013 108.800 -0.181 0.000 2.488 39 G HA2 0.491 4.436 3.960 -0.025 0.000 0.301 39 G HA3 0.491 4.436 3.960 -0.025 0.000 0.301 39 G C -1.872 172.672 174.900 -0.593 0.000 1.339 39 G CA -0.356 44.560 45.100 -0.307 0.000 0.803 39 G HN 0.396 nan 8.290 nan 0.000 0.482 40 V N -0.337 119.306 119.914 -0.451 0.000 2.971 40 V HA 0.851 4.956 4.120 -0.025 0.000 0.309 40 V C -1.879 174.311 176.094 0.159 0.000 1.130 40 V CA -1.002 61.169 62.300 -0.216 0.000 0.964 40 V CB 1.932 33.680 31.823 -0.125 0.000 1.029 40 V HN 0.978 nan 8.190 nan 0.000 0.427 41 F N 5.475 125.582 119.950 0.261 0.000 2.518 41 F HA 0.795 5.305 4.527 -0.028 0.000 0.323 41 F C -0.961 175.073 175.800 0.391 0.000 1.129 41 F CA -0.543 57.722 58.000 0.443 0.000 0.920 41 F CB 1.979 41.300 39.000 0.534 0.000 1.160 41 F HN 0.378 nan 8.300 nan 0.000 0.440 42 V N 6.943 126.768 119.914 -0.148 0.000 2.495 42 V HA 0.551 4.656 4.120 -0.025 0.000 0.298 42 V C -1.181 174.689 176.094 -0.374 0.000 1.031 42 V CA -0.736 61.508 62.300 -0.093 0.000 0.871 42 V CB 1.669 33.523 31.823 0.052 0.000 0.988 42 V HN 0.623 nan 8.190 nan 0.000 0.432 43 L N 5.989 127.131 121.223 -0.134 0.000 2.438 43 L HA 0.774 5.099 4.340 -0.025 0.000 0.270 43 L C -0.967 176.024 176.870 0.201 0.000 0.972 43 L CA 0.148 54.973 54.840 -0.024 0.000 0.831 43 L CB 1.600 43.660 42.059 0.003 0.000 1.273 43 L HN 0.779 nan 8.230 nan 0.000 0.405 44 c N 3.999 122.739 118.600 0.233 0.000 2.396 44 c HA 0.540 5.095 4.570 -0.025 0.000 0.321 44 c C -0.229 173.991 174.090 0.217 0.000 1.233 44 c CA -1.143 55.320 56.329 0.223 0.000 1.440 44 c CB 1.269 43.899 42.510 0.200 0.000 2.110 44 c HN 0.819 nan 8.230 nan 0.000 0.473 45 K N 2.183 122.661 120.400 0.130 0.000 2.183 45 K HA 0.465 4.770 4.320 -0.025 0.000 0.274 45 K C 0.643 177.179 176.600 -0.106 0.000 1.009 45 K CA 0.177 56.396 56.287 -0.113 0.000 0.888 45 K CB 0.643 33.110 32.500 -0.055 0.000 1.078 45 K HN 0.930 nan 8.250 nan 0.000 0.459 46 S N 0.734 116.308 115.700 -0.209 0.000 1.539 46 S HA -0.263 4.192 4.470 -0.025 0.000 0.239 46 S C -0.010 174.632 174.600 0.070 0.000 0.755 46 S CA 1.714 59.855 58.200 -0.099 0.000 1.322 46 S CB -1.539 61.617 63.200 -0.074 0.000 1.628 46 S HN 0.968 nan 8.310 nan 0.000 0.515 47 S N -0.100 115.647 115.700 0.080 0.000 2.656 47 S HA 0.676 5.131 4.470 -0.025 0.000 0.273 47 S C 0.466 175.062 174.600 -0.008 0.000 1.168 47 S CA 0.308 58.524 58.200 0.026 0.000 0.817 47 S CB 1.483 64.670 63.200 -0.023 0.000 1.146 47 S HN 1.025 nan 8.310 nan 0.000 0.475 48 S N 0.094 115.725 115.700 -0.115 0.000 2.607 48 S HA 0.099 4.554 4.470 -0.025 0.000 0.224 48 S C 0.818 175.397 174.600 -0.034 0.000 0.969 48 S CA -0.085 58.064 58.200 -0.086 0.000 0.927 48 S CB -0.496 62.615 63.200 -0.149 0.000 0.772 48 S HN 0.621 nan 8.310 nan 0.000 0.533 49 K N 1.284 121.669 120.400 -0.025 0.000 2.444 49 K HA 0.227 4.532 4.320 -0.025 0.000 0.193 49 K C 0.372 176.976 176.600 0.007 0.000 1.024 49 K CA 0.112 56.393 56.287 -0.010 0.000 1.077 49 K CB 0.285 32.776 32.500 -0.015 0.000 0.833 49 K HN 0.333 nan 8.250 nan 0.000 0.517 50 S N 1.085 116.799 115.700 0.022 0.000 2.112 50 S HA 0.244 4.699 4.470 -0.025 0.000 0.151 50 S C -0.797 173.845 174.600 0.070 0.000 1.723 50 S CA -0.648 57.576 58.200 0.040 0.000 1.263 50 S CB -0.302 62.922 63.200 0.039 0.000 1.194 50 S HN 0.160 nan 8.310 nan 0.000 0.419 51 c N 2.455 121.092 118.600 0.063 0.000 2.454 51 c HA 0.997 5.552 4.570 -0.025 0.000 0.336 51 c C 0.566 174.703 174.090 0.078 0.000 1.189 51 c CA -0.414 55.968 56.329 0.089 0.000 1.877 51 c CB 0.840 43.391 42.510 0.068 0.000 2.348 51 c HN 0.857 nan 8.230 nan 0.000 0.508 52 A N 1.424 124.318 122.820 0.124 0.000 2.515 52 A HA 0.933 5.238 4.320 -0.025 0.000 0.296 52 A C -0.641 177.052 177.584 0.182 0.000 1.094 52 A CA -0.324 51.740 52.037 0.045 0.000 0.718 52 A CB 1.920 20.871 19.000 -0.082 0.000 1.307 52 A HN 0.845 nan 8.150 nan 0.000 0.408 53 T N -0.600 114.003 114.554 0.082 0.000 2.821 53 T HA 0.349 4.684 4.350 -0.025 0.000 0.306 53 T C 0.523 175.345 174.700 0.204 0.000 1.313 53 T CA 0.024 62.288 62.100 0.273 0.000 1.012 53 T CB 1.076 70.040 68.868 0.160 0.000 1.298 53 T HN 0.869 nan 8.240 nan 0.000 0.502 54 N N 1.741 120.669 118.700 0.379 0.000 2.396 54 N HA -0.012 4.713 4.740 -0.025 0.000 0.180 54 N C -0.046 175.494 175.510 0.050 0.000 1.028 54 N CA 0.700 53.890 53.050 0.234 0.000 0.893 54 N CB 0.250 38.908 38.487 0.285 0.000 0.967 54 N HN 0.677 nan 8.380 nan 0.000 0.440 55 D N -0.105 120.309 120.400 0.024 0.000 2.478 55 D HA 0.179 4.804 4.640 -0.025 0.000 0.240 55 D C 0.869 177.168 176.300 -0.001 0.000 1.364 55 D CA -0.355 53.633 54.000 -0.022 0.000 0.987 55 D CB 1.449 42.199 40.800 -0.083 0.000 1.328 55 D HN -0.110 nan 8.370 nan 0.000 0.584 56 L N 2.265 123.487 121.223 -0.000 0.000 2.042 56 L HA -0.177 4.148 4.340 -0.025 0.000 0.210 56 L C 2.627 179.502 176.870 0.010 0.000 1.076 56 L CA 1.728 56.572 54.840 0.007 0.000 0.749 56 L CB -0.309 41.750 42.059 -0.000 0.000 0.893 56 L HN 0.439 nan 8.230 nan 0.000 0.432 57 A N -0.003 122.817 122.820 0.001 0.000 1.858 57 A HA -0.258 4.047 4.320 -0.025 0.000 0.216 57 A C 2.426 180.018 177.584 0.014 0.000 1.190 57 A CA 1.868 53.907 52.037 0.003 0.000 0.617 57 A CB -0.607 18.391 19.000 -0.003 0.000 0.827 57 A HN 0.323 nan 8.150 nan 0.000 0.443 58 R N -0.549 119.958 120.500 0.012 0.000 2.148 58 R HA -0.033 4.292 4.340 -0.025 0.000 0.227 58 R C 2.208 178.549 176.300 0.067 0.000 1.103 58 R CA 1.078 57.203 56.100 0.041 0.000 0.983 58 R CB -0.344 29.955 30.300 -0.001 0.000 0.874 58 R HN 0.476 nan 8.270 nan 0.000 0.451 59 A N -0.388 122.462 122.820 0.050 0.000 1.978 59 A HA -0.114 4.191 4.320 -0.025 0.000 0.220 59 A C 1.963 179.602 177.584 0.092 0.000 1.170 59 A CA 1.852 53.934 52.037 0.077 0.000 0.636 59 A CB -0.186 18.855 19.000 0.068 0.000 0.810 59 A HN 0.325 nan 8.150 nan 0.000 0.448 60 S N -1.351 114.388 115.700 0.064 0.000 2.556 60 S HA 0.138 4.593 4.470 -0.025 0.000 0.216 60 S C 0.767 175.388 174.600 0.036 0.000 0.970 60 S CA -0.231 57.999 58.200 0.050 0.000 0.912 60 S CB -0.035 63.181 63.200 0.026 0.000 0.790 60 S HN 0.582 nan 8.310 nan 0.000 0.504 61 K N 2.385 122.808 120.400 0.037 0.000 2.326 61 K HA 0.101 4.406 4.320 -0.025 0.000 0.275 61 K C -0.515 176.035 176.600 -0.085 0.000 1.018 61 K CA 0.120 56.370 56.287 -0.060 0.000 0.962 61 K CB 0.453 32.902 32.500 -0.085 0.000 0.953 61 K HN 0.197 nan 8.250 nan 0.000 0.475 62 E N 2.931 122.996 120.200 -0.225 0.000 2.175 62 E HA 0.226 4.561 4.350 -0.025 0.000 0.278 62 E C -1.249 175.180 176.600 -0.285 0.000 0.969 62 E CA -0.612 55.725 56.400 -0.105 0.000 0.796 62 E CB 1.109 30.791 29.700 -0.030 0.000 1.104 62 E HN 0.394 nan 8.360 nan 0.000 0.395 63 Y N 0.539 120.978 120.300 0.230 0.000 2.605 63 Y HA 0.308 4.841 4.550 -0.029 0.000 0.343 63 Y C 0.077 176.197 175.900 0.366 0.000 1.036 63 Y CA -1.159 57.088 58.100 0.244 0.000 1.065 63 Y CB 1.118 39.669 38.460 0.151 0.000 1.288 63 Y HN 0.341 nan 8.280 nan 0.000 0.481 64 L N 4.397 125.902 121.223 0.470 0.000 2.578 64 L HA -0.003 4.322 4.340 -0.025 0.000 0.279 64 L C -1.413 175.809 176.870 0.586 0.000 1.227 64 L CA -0.831 54.252 54.840 0.405 0.000 0.900 64 L CB 0.466 42.701 42.059 0.294 0.000 1.144 64 L HN 0.520 nan 8.230 nan 0.000 0.496 65 P HA -0.067 nan 4.420 nan 0.000 0.227 65 P C 0.792 178.216 177.300 0.206 0.000 1.161 65 P CA 1.114 64.325 63.100 0.185 0.000 0.788 65 P CB 0.241 32.078 31.700 0.229 0.000 0.822 66 A N 0.253 123.286 122.820 0.354 0.000 5.578 66 A HA -0.282 4.023 4.320 -0.025 0.000 0.312 66 A C 1.784 179.549 177.584 0.303 0.000 1.861 66 A CA 1.874 54.133 52.037 0.371 0.000 0.719 66 A CB -2.358 16.858 19.000 0.360 0.000 1.323 66 A HN 0.191 nan 8.150 nan 0.000 0.387 67 S N 0.462 116.289 115.700 0.212 0.000 2.607 67 S HA 0.076 4.531 4.470 -0.025 0.000 0.224 67 S C 1.810 176.377 174.600 -0.054 0.000 0.969 67 S CA 1.581 59.804 58.200 0.038 0.000 0.927 67 S CB -0.744 62.482 63.200 0.043 0.000 0.772 67 S HN 1.510 nan 8.310 nan 0.000 0.533 68 T N -0.972 113.568 114.554 -0.022 0.000 2.977 68 T HA -0.049 4.286 4.350 -0.025 0.000 0.271 68 T C 1.349 175.978 174.700 -0.118 0.000 1.105 68 T CA 0.552 62.590 62.100 -0.103 0.000 1.116 68 T CB -0.578 68.127 68.868 -0.272 0.000 0.878 68 T HN 0.364 nan 8.240 nan 0.000 0.509 69 F N 2.044 121.828 119.950 -0.277 0.000 2.546 69 F HA 0.249 4.825 4.527 0.083 0.000 0.298 69 F C 2.071 177.541 175.800 -0.549 0.000 1.120 69 F CA 0.236 57.987 58.000 -0.416 0.000 1.456 69 F CB -0.262 38.421 39.000 -0.529 0.000 1.088 69 F HN 0.070 nan 8.300 nan 0.000 0.572 70 K N 0.203 120.240 120.400 -0.605 0.000 2.152 70 K HA -0.192 4.113 4.320 -0.025 0.000 0.206 70 K C 1.966 178.273 176.600 -0.489 0.000 1.048 70 K CA 1.724 57.525 56.287 -0.811 0.000 0.933 70 K CB -0.246 31.694 32.500 -0.933 0.000 0.721 70 K HN 0.367 nan 8.250 nan 0.000 0.447 71 I N 1.347 121.717 120.570 -0.333 0.000 2.110 71 I HA -0.206 3.949 4.170 -0.025 0.000 0.236 71 I C -0.827 175.193 176.117 -0.161 0.000 1.068 71 I CA 1.051 62.269 61.300 -0.136 0.000 1.333 71 I CB -1.321 36.722 38.000 0.072 0.000 1.054 71 I HN 0.083 nan 8.210 nan 0.000 0.402 72 P HA -0.163 nan 4.420 nan 0.000 0.218 72 P C 1.080 178.155 177.300 -0.374 0.000 1.149 72 P CA 1.684 64.602 63.100 -0.304 0.000 0.817 72 P CB -0.224 31.018 31.700 -0.763 0.000 0.785 73 N N 0.416 118.691 118.700 -0.709 0.000 2.120 73 N HA -0.114 4.611 4.740 -0.025 0.000 0.188 73 N C 1.834 177.289 175.510 -0.092 0.000 1.024 73 N CA 1.648 54.454 53.050 -0.406 0.000 0.852 73 N CB -0.858 37.399 38.487 -0.384 0.000 1.003 73 N HN 0.010 nan 8.380 nan 0.000 0.424 74 A N 0.467 123.285 122.820 -0.003 0.000 1.898 74 A HA -0.020 4.285 4.320 -0.025 0.000 0.216 74 A C 2.372 179.955 177.584 -0.001 0.000 1.181 74 A CA 0.941 53.024 52.037 0.077 0.000 0.620 74 A CB -0.611 18.463 19.000 0.124 0.000 0.819 74 A HN 0.327 nan 8.150 nan 0.000 0.442 75 I N -0.443 120.116 120.570 -0.019 0.000 2.252 75 I HA -0.228 3.927 4.170 -0.025 0.000 0.245 75 I C 2.284 178.370 176.117 -0.053 0.000 1.102 75 I CA 1.188 62.482 61.300 -0.010 0.000 1.385 75 I CB -0.304 37.704 38.000 0.014 0.000 1.064 75 I HN 0.286 nan 8.210 nan 0.000 0.414 76 I N 0.719 121.231 120.570 -0.096 0.000 2.179 76 I HA -0.206 3.949 4.170 -0.025 0.000 0.242 76 I C 2.745 178.711 176.117 -0.252 0.000 1.088 76 I CA 1.598 62.688 61.300 -0.351 0.000 1.357 76 I CB -0.998 36.793 38.000 -0.349 0.000 1.051 76 I HN 0.260 nan 8.210 nan 0.000 0.409 77 G N 1.267 109.989 108.800 -0.129 0.000 2.556 77 G HA2 -0.269 3.676 3.960 -0.025 0.000 0.220 77 G HA3 -0.269 3.676 3.960 -0.025 0.000 0.220 77 G C 1.699 176.563 174.900 -0.059 0.000 1.156 77 G CA 0.993 46.047 45.100 -0.076 0.000 0.766 77 G HN 0.300 nan 8.290 nan 0.000 0.583 78 L N -0.246 120.945 121.223 -0.052 0.000 2.109 78 L HA 0.026 4.351 4.340 -0.025 0.000 0.207 78 L C 2.902 179.746 176.870 -0.043 0.000 1.086 78 L CA 0.808 55.626 54.840 -0.037 0.000 0.760 78 L CB -0.251 41.793 42.059 -0.025 0.000 0.910 78 L HN 0.096 nan 8.230 nan 0.000 0.437 79 E N -0.114 120.039 120.200 -0.079 0.000 2.150 79 E HA -0.159 4.176 4.350 -0.025 0.000 0.193 79 E C 2.128 178.715 176.600 -0.021 0.000 0.985 79 E CA 1.805 58.173 56.400 -0.052 0.000 0.814 79 E CB -0.158 29.470 29.700 -0.120 0.000 0.752 79 E HN 0.543 nan 8.360 nan 0.000 0.466 80 T N -3.382 111.136 114.554 -0.059 0.000 3.129 80 T HA 0.258 4.593 4.350 -0.025 0.000 0.251 80 T C 1.483 176.188 174.700 0.008 0.000 1.117 80 T CA 0.692 62.795 62.100 0.005 0.000 1.034 80 T CB 0.354 69.223 68.868 0.002 0.000 0.968 80 T HN 0.208 nan 8.240 nan 0.000 0.526 81 G N 0.697 109.493 108.800 -0.007 0.000 2.184 81 G HA2 -0.322 3.623 3.960 -0.025 0.000 0.264 81 G HA3 -0.322 3.623 3.960 -0.025 0.000 0.264 81 G C 0.917 175.811 174.900 -0.008 0.000 0.975 81 G CA 0.275 45.371 45.100 -0.006 0.000 0.642 81 G HN 0.512 nan 8.290 nan 0.000 0.536 82 V N 0.459 120.369 119.914 -0.007 0.000 2.332 82 V HA 0.004 4.109 4.120 -0.025 0.000 0.248 82 V C 1.767 177.861 176.094 0.001 0.000 1.055 82 V CA 1.939 64.238 62.300 -0.001 0.000 1.038 82 V CB -0.213 31.611 31.823 0.001 0.000 0.651 82 V HN 0.531 nan 8.190 nan 0.000 0.450 83 I N 0.631 121.199 120.570 -0.003 0.000 2.312 83 I HA 0.147 4.302 4.170 -0.025 0.000 0.291 83 I C 1.370 177.462 176.117 -0.042 0.000 1.031 83 I CA 0.022 61.316 61.300 -0.009 0.000 1.293 83 I CB 1.109 39.130 38.000 0.035 0.000 1.403 83 I HN 0.076 nan 8.210 nan 0.000 0.484 84 K N 5.386 125.741 120.400 -0.074 0.000 1.991 84 K HA -0.183 4.122 4.320 -0.025 0.000 0.212 84 K C 0.336 176.902 176.600 -0.057 0.000 1.049 84 K CA 1.827 58.076 56.287 -0.063 0.000 0.932 84 K CB 0.171 32.624 32.500 -0.077 0.000 0.717 84 K HN 0.912 nan 8.250 nan 0.000 0.441 85 N N -3.008 115.646 118.700 -0.077 0.000 3.387 85 N HA -0.068 4.657 4.740 -0.025 0.000 0.294 85 N C 0.135 175.570 175.510 -0.124 0.000 1.519 85 N CA -0.489 52.510 53.050 -0.085 0.000 0.875 85 N CB 0.406 38.849 38.487 -0.074 0.000 1.657 85 N HN -0.022 nan 8.380 nan 0.000 0.527 86 E N -1.281 118.800 120.200 -0.198 0.000 2.136 86 E HA -0.295 4.040 4.350 -0.025 0.000 0.202 86 E C 0.065 176.473 176.600 -0.320 0.000 1.019 86 E CA 1.749 57.955 56.400 -0.324 0.000 0.819 86 E CB -0.183 29.191 29.700 -0.543 0.000 0.739 86 E HN 0.515 nan 8.360 nan 0.000 0.458 87 H N -0.438 118.609 119.070 -0.039 0.000 2.520 87 H HA 0.147 4.691 4.556 -0.020 0.000 0.284 87 H C 0.018 175.286 175.328 -0.100 0.000 1.037 87 H CA -0.089 55.930 56.048 -0.049 0.000 1.168 87 H CB -0.066 29.674 29.762 -0.036 0.000 1.497 87 H HN 0.270 nan 8.280 nan 0.000 0.547 88 Q N 1.353 121.101 119.800 -0.086 0.000 2.315 88 Q HA 0.158 4.483 4.340 -0.025 0.000 0.289 88 Q C -0.673 175.124 176.000 -0.340 0.000 1.044 88 Q CA 0.061 55.712 55.803 -0.252 0.000 0.920 88 Q CB 0.679 29.168 28.738 -0.415 0.000 1.214 88 Q HN 0.003 nan 8.270 nan 0.000 0.392 89 V N 5.464 125.189 119.914 -0.314 0.000 2.483 89 V HA 0.358 4.463 4.120 -0.025 0.000 0.295 89 V C -0.762 175.136 176.094 -0.326 0.000 1.035 89 V CA -0.518 61.650 62.300 -0.221 0.000 0.896 89 V CB 1.177 32.955 31.823 -0.076 0.000 0.986 89 V HN 0.665 nan 8.190 nan 0.000 0.447 90 F N 4.832 124.777 119.950 -0.007 0.000 2.334 90 F HA 0.462 4.974 4.527 -0.026 0.000 0.367 90 F C 0.915 176.714 175.800 -0.001 0.000 1.115 90 F CA -0.651 57.336 58.000 -0.022 0.000 1.116 90 F CB 0.853 39.825 39.000 -0.047 0.000 1.230 90 F HN 0.349 nan 8.300 nan 0.000 0.484 98 A N 0.168 122.961 122.820 -0.045 0.000 2.238 98 A HA 0.472 4.777 4.320 -0.025 0.000 0.208 98 A C 0.336 177.744 177.584 -0.293 0.000 1.177 98 A CA 1.024 52.981 52.037 -0.133 0.000 0.804 98 A CB -0.047 18.899 19.000 -0.090 0.000 0.823 98 A HN 0.461 nan 8.150 nan 0.000 0.482 99 M N -0.308 119.006 119.600 -0.476 0.000 2.197 99 M HA 0.339 4.804 4.480 -0.025 0.000 0.301 99 M C 0.127 176.193 176.300 -0.389 0.000 0.987 99 M CA -0.612 54.286 55.300 -0.670 0.000 0.921 99 M CB 1.711 33.341 32.600 -1.616 0.000 1.569 99 M HN -0.101 nan 8.290 nan 0.000 0.431 100 K N 1.698 121.962 120.400 -0.227 0.000 2.211 100 K HA -0.096 4.209 4.320 -0.025 0.000 0.203 100 K C 1.366 177.938 176.600 -0.046 0.000 1.050 100 K CA 1.431 57.663 56.287 -0.092 0.000 0.945 100 K CB 0.199 32.661 32.500 -0.064 0.000 0.732 100 K HN 0.609 nan 8.250 nan 0.000 0.451 101 Q N -1.002 118.733 119.800 -0.109 0.000 2.197 101 Q HA -0.157 4.168 4.340 -0.025 0.000 0.207 101 Q C 1.305 177.441 176.000 0.227 0.000 0.984 101 Q CA 1.194 57.011 55.803 0.025 0.000 0.869 101 Q CB -0.295 28.434 28.738 -0.015 0.000 0.906 101 Q HN 0.332 nan 8.270 nan 0.000 0.426 102 W N 0.985 122.310 121.300 0.041 0.000 3.256 102 W HA 0.161 4.808 4.660 -0.022 0.000 0.269 102 W C -0.045 176.498 176.519 0.040 0.000 1.310 102 W CA 0.005 57.375 57.345 0.043 0.000 1.673 102 W CB -0.208 29.277 29.460 0.042 0.000 1.115 102 W HN 0.268 nan 8.180 nan 0.000 0.686 103 E N 0.191 120.517 120.200 0.209 0.000 2.723 103 E HA 0.410 4.745 4.350 -0.025 0.000 0.219 103 E C 0.907 177.573 176.600 0.110 0.000 1.060 103 E CA -0.084 56.400 56.400 0.140 0.000 1.291 103 E CB -0.121 29.637 29.700 0.097 0.000 1.265 103 E HN -0.015 nan 8.360 nan 0.000 0.438 104 R N 1.083 121.657 120.500 0.125 0.000 2.795 104 R HA 0.347 4.672 4.340 -0.025 0.000 0.275 104 R C -0.963 175.404 176.300 0.110 0.000 0.981 104 R CA -0.849 55.312 56.100 0.102 0.000 0.917 104 R CB 0.509 30.866 30.300 0.096 0.000 1.202 104 R HN -0.032 nan 8.270 nan 0.000 0.469 105 D N 0.940 121.397 120.400 0.095 0.000 2.341 105 D HA 0.578 5.203 4.640 -0.025 0.000 0.245 105 D C -0.188 176.186 176.300 0.123 0.000 1.106 105 D CA 0.112 54.176 54.000 0.106 0.000 0.905 105 D CB 1.180 42.026 40.800 0.077 0.000 1.202 105 D HN 0.431 nan 8.370 nan 0.000 0.426 106 L N 0.530 121.854 121.223 0.168 0.000 2.434 106 L HA 0.364 4.689 4.340 -0.025 0.000 0.260 106 L C 0.685 177.704 176.870 0.247 0.000 0.983 106 L CA -0.983 53.972 54.840 0.191 0.000 0.820 106 L CB 2.172 44.346 42.059 0.191 0.000 1.361 106 L HN 0.366 nan 8.230 nan 0.000 0.410 107 T N -1.612 113.058 114.554 0.194 0.000 2.754 107 T HA 0.188 4.523 4.350 -0.025 0.000 0.286 107 T C 0.935 175.820 174.700 0.309 0.000 0.997 107 T CA -0.484 61.733 62.100 0.194 0.000 0.982 107 T CB 0.857 69.809 68.868 0.140 0.000 1.027 107 T HN 0.484 nan 8.240 nan 0.000 0.529 108 L N 0.412 121.808 121.223 0.289 0.000 2.012 108 L HA -0.001 4.324 4.340 -0.025 0.000 0.210 108 L C 2.929 179.929 176.870 0.217 0.000 1.073 108 L CA 1.985 57.022 54.840 0.328 0.000 0.748 108 L CB -0.995 41.196 42.059 0.220 0.000 0.891 108 L HN 0.864 nan 8.230 nan 0.000 0.431 109 R N -0.764 119.831 120.500 0.158 0.000 2.073 109 R HA -0.123 4.202 4.340 -0.025 0.000 0.234 109 R C 2.177 178.551 176.300 0.123 0.000 1.134 109 R CA 1.515 57.688 56.100 0.121 0.000 0.952 109 R CB -0.935 29.421 30.300 0.093 0.000 0.850 109 R HN 0.502 nan 8.270 nan 0.000 0.433 110 G N 0.166 109.047 108.800 0.135 0.000 2.446 110 G HA2 -0.293 3.652 3.960 -0.025 0.000 0.217 110 G HA3 -0.293 3.652 3.960 -0.025 0.000 0.217 110 G C 1.571 176.554 174.900 0.138 0.000 1.168 110 G CA 0.854 46.030 45.100 0.127 0.000 0.771 110 G HN 0.509 nan 8.290 nan 0.000 0.551 111 A N 0.431 123.347 122.820 0.160 0.000 1.972 111 A HA 0.094 4.399 4.320 -0.025 0.000 0.219 111 A C 2.392 180.122 177.584 0.244 0.000 1.169 111 A CA 1.182 53.311 52.037 0.153 0.000 0.635 111 A CB -0.288 18.694 19.000 -0.029 0.000 0.810 111 A HN 0.400 nan 8.150 nan 0.000 0.446 112 I N -0.786 119.907 120.570 0.204 0.000 2.202 112 I HA -0.253 3.902 4.170 -0.025 0.000 0.242 112 I C 2.574 178.707 176.117 0.028 0.000 1.091 112 I CA 1.308 62.645 61.300 0.063 0.000 1.368 112 I CB -0.235 37.804 38.000 0.065 0.000 1.058 112 I HN 0.401 nan 8.210 nan 0.000 0.410 113 Q N 0.105 119.946 119.800 0.069 0.000 2.398 113 Q HA 0.068 4.393 4.340 -0.025 0.000 0.204 113 Q C 0.391 176.439 176.000 0.079 0.000 0.932 113 Q CA 0.389 56.232 55.803 0.066 0.000 0.916 113 Q CB 0.726 29.503 28.738 0.066 0.000 1.024 113 Q HN 0.460 nan 8.270 nan 0.000 0.504 114 V N -2.861 117.111 119.914 0.098 0.000 2.960 114 V HA 0.502 4.607 4.120 -0.025 0.000 0.315 114 V C -0.199 175.991 176.094 0.160 0.000 1.087 114 V CA -1.109 61.262 62.300 0.119 0.000 0.982 114 V CB 1.976 33.871 31.823 0.120 0.000 1.039 114 V HN -0.044 nan 8.190 nan 0.000 0.437 115 S N 2.393 118.221 115.700 0.213 0.000 2.515 115 S HA 0.547 5.002 4.470 -0.025 0.000 0.285 115 S C 0.384 175.229 174.600 0.408 0.000 1.265 115 S CA 0.321 58.723 58.200 0.338 0.000 1.079 115 S CB -0.181 63.278 63.200 0.431 0.000 0.877 115 S HN 2.244 nan 8.310 nan 0.000 0.493 116 A N 5.157 128.093 122.820 0.193 0.000 3.339 116 A HA 0.414 4.720 4.320 -0.025 0.000 0.219 116 A C 0.809 178.229 177.584 -0.273 0.000 0.974 116 A CA -0.463 51.566 52.037 -0.014 0.000 1.050 116 A CB -0.124 18.922 19.000 0.077 0.000 1.271 116 A HN 0.674 nan 8.150 nan 0.000 0.565 117 V N 0.932 120.374 119.914 -0.787 0.000 2.287 117 V HA -0.141 3.964 4.120 -0.025 0.000 0.248 117 V C -0.223 175.595 176.094 -0.459 0.000 1.053 117 V CA 2.856 64.759 62.300 -0.663 0.000 1.027 117 V CB -0.932 30.253 31.823 -1.063 0.000 0.646 117 V HN 0.515 nan 8.190 nan 0.000 0.447 118 P HA -0.112 nan 4.420 nan 0.000 0.216 118 P C 1.879 179.062 177.300 -0.194 0.000 1.150 118 P CA 1.273 64.201 63.100 -0.287 0.000 0.837 118 P CB -0.100 31.470 31.700 -0.218 0.000 0.786 119 V N -1.571 118.198 119.914 -0.242 0.000 2.307 119 V HA -0.213 3.892 4.120 -0.025 0.000 0.245 119 V C 2.145 177.958 176.094 -0.468 0.000 1.045 119 V CA 1.776 63.841 62.300 -0.391 0.000 1.024 119 V CB -1.310 30.145 31.823 -0.613 0.000 0.651 119 V HN -0.014 nan 8.190 nan 0.000 0.449 120 F N 0.050 119.858 119.950 -0.236 0.000 2.367 120 F HA -0.079 4.437 4.527 -0.019 0.000 0.298 120 F C 2.571 178.360 175.800 -0.019 0.000 1.094 120 F CA 1.114 59.005 58.000 -0.182 0.000 1.409 120 F CB -0.376 38.482 39.000 -0.237 0.000 1.064 120 F HN 0.133 nan 8.300 nan 0.000 0.528 121 Q N -0.285 119.615 119.800 0.167 0.000 2.050 121 Q HA -0.287 4.038 4.340 -0.025 0.000 0.202 121 Q C 2.147 178.208 176.000 0.101 0.000 0.980 121 Q CA 1.779 57.698 55.803 0.193 0.000 0.840 121 Q CB -0.353 28.422 28.738 0.061 0.000 0.898 121 Q HN 0.301 nan 8.270 nan 0.000 0.424 122 Q N 0.950 120.751 119.800 0.002 0.000 2.119 122 Q HA -0.111 4.214 4.340 -0.025 0.000 0.201 122 Q C 1.756 177.753 176.000 -0.005 0.000 0.972 122 Q CA 1.305 57.105 55.803 -0.004 0.000 0.847 122 Q CB -0.159 28.564 28.738 -0.026 0.000 0.903 122 Q HN 0.400 nan 8.270 nan 0.000 0.433 123 I N 0.060 120.583 120.570 -0.079 0.000 2.163 123 I HA -0.313 3.842 4.170 -0.025 0.000 0.243 123 I C 2.199 178.332 176.117 0.028 0.000 1.085 123 I CA 1.187 62.440 61.300 -0.078 0.000 1.347 123 I CB -0.505 37.345 38.000 -0.250 0.000 1.044 123 I HN 0.305 nan 8.210 nan 0.000 0.408 124 A N 0.556 123.436 122.820 0.099 0.000 1.902 124 A HA -0.200 4.105 4.320 -0.025 0.000 0.217 124 A C 2.403 180.110 177.584 0.206 0.000 1.181 124 A CA 1.450 53.623 52.037 0.226 0.000 0.623 124 A CB -0.549 18.695 19.000 0.406 0.000 0.818 124 A HN 0.310 nan 8.150 nan 0.000 0.443 125 R N -0.397 120.196 120.500 0.156 0.000 2.075 125 R HA -0.117 4.208 4.340 -0.025 0.000 0.232 125 R C 2.057 178.410 176.300 0.088 0.000 1.126 125 R CA 1.555 57.726 56.100 0.118 0.000 0.963 125 R CB -0.313 30.037 30.300 0.083 0.000 0.858 125 R HN 0.687 nan 8.270 nan 0.000 0.435 126 E N 0.156 120.396 120.200 0.067 0.000 2.150 126 E HA -0.120 4.215 4.350 -0.025 0.000 0.193 126 E C 2.069 178.703 176.600 0.056 0.000 0.985 126 E CA 0.956 57.386 56.400 0.050 0.000 0.814 126 E CB 0.045 29.766 29.700 0.034 0.000 0.752 126 E HN 0.080 nan 8.360 nan 0.000 0.466 127 V N 0.593 120.548 119.914 0.068 0.000 2.287 127 V HA -0.147 3.958 4.120 -0.025 0.000 0.248 127 V C 1.202 177.349 176.094 0.088 0.000 1.053 127 V CA 1.543 63.887 62.300 0.074 0.000 1.027 127 V CB -1.062 30.814 31.823 0.088 0.000 0.646 127 V HN 0.551 nan 8.190 nan 0.000 0.447 128 G N -0.763 108.101 108.800 0.106 0.000 2.730 128 G HA2 -0.237 3.708 3.960 -0.025 0.000 0.686 128 G HA3 -0.237 3.708 3.960 -0.025 0.000 0.686 128 G C 0.279 175.232 174.900 0.088 0.000 1.343 128 G CA 0.239 45.393 45.100 0.091 0.000 0.826 128 G HN 0.374 nan 8.290 nan 0.000 0.582 129 E N -0.626 119.608 120.200 0.057 0.000 2.077 129 E HA -0.071 4.264 4.350 -0.025 0.000 0.193 129 E C 2.664 179.263 176.600 -0.000 0.000 0.989 129 E CA 1.943 58.351 56.400 0.013 0.000 0.800 129 E CB -0.104 29.590 29.700 -0.009 0.000 0.746 129 E HN 0.523 nan 8.360 nan 0.000 0.452 130 V N 1.128 121.048 119.914 0.009 0.000 2.255 130 V HA -0.302 3.803 4.120 -0.025 0.000 0.247 130 V C 2.487 178.588 176.094 0.011 0.000 1.051 130 V CA 2.335 64.635 62.300 -0.000 0.000 1.018 130 V CB -0.517 31.306 31.823 0.002 0.000 0.641 130 V HN 0.294 nan 8.190 nan 0.000 0.445 131 R N -1.077 119.454 120.500 0.052 0.000 2.075 131 R HA -0.162 4.163 4.340 -0.025 0.000 0.232 131 R C 2.258 178.657 176.300 0.165 0.000 1.126 131 R CA 1.771 57.939 56.100 0.113 0.000 0.963 131 R CB -0.456 29.943 30.300 0.166 0.000 0.858 131 R HN 0.391 nan 8.270 nan 0.000 0.435 132 M N 1.134 120.808 119.600 0.123 0.000 2.080 132 M HA -0.232 4.233 4.480 -0.025 0.000 0.260 132 M C 2.216 178.545 176.300 0.048 0.000 1.068 132 M CA 1.805 57.179 55.300 0.124 0.000 1.109 132 M CB -0.232 32.444 32.600 0.126 0.000 1.342 132 M HN -0.051 nan 8.290 nan 0.000 0.405 133 Q N 0.178 119.966 119.800 -0.021 0.000 2.050 133 Q HA -0.240 4.085 4.340 -0.025 0.000 0.202 133 Q C 2.035 177.993 176.000 -0.069 0.000 0.980 133 Q CA 2.549 58.318 55.803 -0.057 0.000 0.840 133 Q CB -0.365 28.330 28.738 -0.070 0.000 0.898 133 Q HN 0.630 nan 8.270 nan 0.000 0.424 134 K N -1.170 119.175 120.400 -0.093 0.000 2.009 134 K HA -0.232 4.073 4.320 -0.025 0.000 0.210 134 K C 1.883 178.296 176.600 -0.312 0.000 1.049 134 K CA 1.765 57.930 56.287 -0.202 0.000 0.929 134 K CB -0.436 31.901 32.500 -0.271 0.000 0.714 134 K HN 0.328 nan 8.250 nan 0.000 0.440 135 Y N 1.114 121.261 120.300 -0.255 0.000 2.242 135 Y HA -0.117 4.426 4.550 -0.011 0.000 0.291 135 Y C 2.091 177.587 175.900 -0.674 0.000 1.137 135 Y CA 1.116 58.882 58.100 -0.556 0.000 1.181 135 Y CB 0.013 38.114 38.460 -0.599 0.000 0.989 135 Y HN 0.026 nan 8.280 nan 0.000 0.527 136 L N 0.013 121.135 121.223 -0.169 0.000 2.201 136 L HA -0.225 4.100 4.340 -0.025 0.000 0.212 136 L C 2.402 179.299 176.870 0.045 0.000 1.105 136 L CA 1.426 56.262 54.840 -0.007 0.000 0.775 136 L CB -0.463 41.659 42.059 0.104 0.000 0.913 136 L HN 0.215 nan 8.230 nan 0.000 0.440 137 K N 0.900 121.281 120.400 -0.032 0.000 2.031 137 K HA -0.160 4.145 4.320 -0.025 0.000 0.205 137 K C 2.101 178.714 176.600 0.022 0.000 1.049 137 K CA 1.165 57.450 56.287 -0.002 0.000 0.939 137 K CB 0.136 32.610 32.500 -0.044 0.000 0.717 137 K HN 0.137 nan 8.250 nan 0.000 0.438 138 K N -0.335 120.032 120.400 -0.054 0.000 2.147 138 K HA -0.101 4.204 4.320 -0.025 0.000 0.205 138 K C 1.654 178.440 176.600 0.310 0.000 1.049 138 K CA 1.387 57.702 56.287 0.046 0.000 0.936 138 K CB -0.042 32.434 32.500 -0.041 0.000 0.722 138 K HN 0.226 nan 8.250 nan 0.000 0.446 139 F N 0.439 120.502 119.950 0.188 0.000 2.765 139 F HA 0.070 4.590 4.527 -0.011 0.000 0.302 139 F C 0.396 176.351 175.800 0.258 0.000 1.111 139 F CA -0.572 57.596 58.000 0.281 0.000 1.359 139 F CB 0.302 39.527 39.000 0.375 0.000 1.097 139 F HN -0.189 nan 8.300 nan 0.000 0.577 140 S N 0.348 116.249 115.700 0.335 0.000 3.628 140 S HA -0.302 4.153 4.470 -0.025 0.000 0.373 140 S C -0.406 174.322 174.600 0.213 0.000 0.968 140 S CA 0.111 58.439 58.200 0.214 0.000 1.215 140 S CB -2.101 61.192 63.200 0.154 0.000 0.912 140 S HN 0.465 nan 8.310 nan 0.000 0.495 141 Y N 2.155 122.534 120.300 0.131 0.000 2.650 141 Y HA 0.453 4.988 4.550 -0.025 0.000 0.343 141 Y C 1.156 177.097 175.900 0.068 0.000 1.078 141 Y CA 1.047 59.188 58.100 0.068 0.000 1.356 141 Y CB -0.160 38.346 38.460 0.076 0.000 1.204 141 Y HN 0.695 nan 8.280 nan 0.000 0.508 142 G N 4.504 113.205 108.800 -0.165 0.000 2.566 142 G HA2 -0.460 3.485 3.960 -0.025 0.000 0.280 142 G HA3 -0.460 3.485 3.960 -0.025 0.000 0.280 142 G C 0.776 175.695 174.900 0.031 0.000 1.225 142 G CA 0.463 45.518 45.100 -0.074 0.000 0.966 142 G HN 0.885 nan 8.290 nan 0.000 0.560 143 N N 0.995 119.725 118.700 0.050 0.000 2.521 143 N HA -0.013 4.712 4.740 -0.025 0.000 0.188 143 N C 1.248 176.791 175.510 0.055 0.000 1.146 143 N CA 1.546 54.623 53.050 0.044 0.000 0.893 143 N CB -0.227 38.280 38.487 0.032 0.000 0.975 143 N HN 1.040 nan 8.380 nan 0.000 0.451 144 Q N -1.616 118.244 119.800 0.100 0.000 2.450 144 Q HA -0.222 4.103 4.340 -0.025 0.000 0.255 144 Q C -0.898 175.105 176.000 0.005 0.000 1.003 144 Q CA 0.726 56.579 55.803 0.084 0.000 1.097 144 Q CB -1.894 26.882 28.738 0.063 0.000 1.544 144 Q HN 0.450 nan 8.270 nan 0.000 0.531 145 N N 1.282 119.984 118.700 0.004 0.000 2.462 145 N HA 0.236 4.961 4.740 -0.025 0.000 0.242 145 N C 0.231 175.670 175.510 -0.118 0.000 1.010 145 N CA -0.220 52.803 53.050 -0.044 0.000 0.939 145 N CB 0.503 38.984 38.487 -0.010 0.000 1.127 145 N HN 0.438 nan 8.380 nan 0.000 0.509 146 I N 0.472 120.879 120.570 -0.273 0.000 3.889 146 I HA 0.274 4.429 4.170 -0.025 0.000 0.332 146 I C 0.294 176.207 176.117 -0.340 0.000 1.493 146 I CA -0.647 60.278 61.300 -0.626 0.000 1.158 146 I CB -0.199 37.070 38.000 -1.217 0.000 1.117 146 I HN 0.162 nan 8.210 nan 0.000 0.411 147 S N 0.495 116.110 115.700 -0.140 0.000 2.600 147 S HA 0.660 5.115 4.470 -0.025 0.000 0.265 147 S C 1.101 175.700 174.600 -0.001 0.000 1.325 147 S CA 0.224 58.385 58.200 -0.065 0.000 1.002 147 S CB 1.262 64.434 63.200 -0.046 0.000 0.921 147 S HN 0.831 nan 8.310 nan 0.000 0.554 148 G N -0.691 108.110 108.800 0.003 0.000 2.192 148 G HA2 0.405 4.350 3.960 -0.025 0.000 0.193 148 G HA3 0.405 4.350 3.960 -0.025 0.000 0.193 148 G C 0.605 175.503 174.900 -0.003 0.000 0.999 148 G CA -0.164 44.937 45.100 0.001 0.000 0.659 148 G HN 2.389 nan 8.290 nan 0.000 0.503 149 G N -1.177 107.642 108.800 0.032 0.000 3.187 149 G HA2 0.273 4.218 3.960 -0.025 0.000 0.682 149 G HA3 0.273 4.218 3.960 -0.025 0.000 0.682 149 G C 0.406 175.382 174.900 0.127 0.000 1.266 149 G CA -0.012 45.106 45.100 0.030 0.000 0.902 149 G HN 1.343 nan 8.290 nan 0.000 0.589 150 I N 0.894 121.559 120.570 0.158 0.000 2.530 150 I HA -0.043 4.112 4.170 -0.025 0.000 0.257 150 I C 1.899 178.230 176.117 0.356 0.000 1.179 150 I CA 2.419 63.910 61.300 0.319 0.000 1.440 150 I CB 0.128 38.255 38.000 0.211 0.000 1.087 150 I HN 0.608 nan 8.210 nan 0.000 0.440 151 D N -0.371 120.081 120.400 0.087 0.000 2.424 151 D HA 0.025 4.650 4.640 -0.025 0.000 0.220 151 D C 0.849 176.793 176.300 -0.594 0.000 1.150 151 D CA 0.015 53.997 54.000 -0.030 0.000 0.831 151 D CB -0.360 40.461 40.800 0.034 0.000 0.981 151 D HN 0.593 nan 8.370 nan 0.000 0.500 152 K N -0.256 119.664 120.400 -0.800 0.000 2.614 152 K HA 0.106 4.411 4.320 -0.025 0.000 0.190 152 K C 0.556 176.539 176.600 -1.028 0.000 1.255 152 K CA -0.486 55.106 56.287 -1.157 0.000 1.099 152 K CB -1.117 31.040 32.500 -0.572 0.000 1.023 152 K HN 0.070 nan 8.250 nan 0.000 0.576 153 F N 0.733 120.254 119.950 -0.716 0.000 2.293 153 F HA 0.067 4.576 4.527 -0.030 0.000 0.300 153 F C 1.673 177.288 175.800 -0.307 0.000 1.086 153 F CA 0.197 57.979 58.000 -0.363 0.000 1.375 153 F CB -0.650 38.248 39.000 -0.170 0.000 1.045 153 F HN 0.192 nan 8.300 nan 0.000 0.516 154 W N 0.128 121.025 121.300 -0.673 0.000 2.800 154 W HA 0.222 4.906 4.660 0.039 0.000 0.249 154 W C 1.305 177.722 176.519 -0.169 0.000 1.294 154 W CA 0.236 57.301 57.345 -0.466 0.000 1.402 154 W CB -0.547 28.408 29.460 -0.842 0.000 1.126 154 W HN 0.156 nan 8.180 nan 0.000 0.652 155 L N 0.350 121.258 121.223 -0.525 0.000 2.600 155 L HA 0.330 4.655 4.340 -0.025 0.000 0.213 155 L C 1.627 178.390 176.870 -0.177 0.000 1.045 155 L CA 1.478 56.155 54.840 -0.271 0.000 0.863 155 L CB -0.262 41.557 42.059 -0.399 0.000 1.189 155 L HN -0.019 nan 8.230 nan 0.000 0.484 156 E N -0.940 119.113 120.200 -0.245 0.000 2.601 156 E HA 0.298 4.633 4.350 -0.025 0.000 0.219 156 E C 0.768 177.315 176.600 -0.089 0.000 0.964 156 E CA 0.362 56.680 56.400 -0.136 0.000 1.050 156 E CB 0.904 30.513 29.700 -0.150 0.000 1.068 156 E HN 0.483 nan 8.360 nan 0.000 0.496 157 G N 0.884 109.633 108.800 -0.084 0.000 2.882 157 G HA2 0.039 3.984 3.960 -0.025 0.000 0.164 157 G HA3 0.039 3.984 3.960 -0.025 0.000 0.164 157 G C 0.558 175.475 174.900 0.029 0.000 1.429 157 G CA -0.179 44.914 45.100 -0.011 0.000 1.059 157 G HN -0.047 nan 8.290 nan 0.000 0.581 158 Q N -0.984 118.847 119.800 0.051 0.000 2.282 158 Q HA 0.219 4.544 4.340 -0.025 0.000 0.206 158 Q C 0.102 176.145 176.000 0.071 0.000 0.878 158 Q CA -0.530 55.299 55.803 0.043 0.000 0.944 158 Q CB 0.616 29.364 28.738 0.016 0.000 1.100 158 Q HN 0.245 nan 8.270 nan 0.000 0.509 159 L N 1.783 123.082 121.223 0.126 0.000 2.426 159 L HA 0.163 4.488 4.340 -0.025 0.000 0.271 159 L C -0.638 176.335 176.870 0.172 0.000 1.169 159 L CA 0.642 55.582 54.840 0.167 0.000 0.836 159 L CB 0.421 42.643 42.059 0.272 0.000 1.112 159 L HN -0.068 nan 8.230 nan 0.000 0.465 160 R N 5.942 126.539 120.500 0.161 0.000 2.584 160 R HA 0.575 4.900 4.340 -0.025 0.000 0.276 160 R C -1.516 174.861 176.300 0.129 0.000 1.046 160 R CA -0.600 55.592 56.100 0.154 0.000 0.906 160 R CB 1.696 32.040 30.300 0.073 0.000 1.215 160 R HN 0.790 nan 8.270 nan 0.000 0.449 161 I N 0.700 121.378 120.570 0.180 0.000 2.802 161 I HA 0.342 4.497 4.170 -0.025 0.000 0.298 161 I C -0.142 176.147 176.117 0.287 0.000 1.176 161 I CA -0.398 60.947 61.300 0.076 0.000 1.025 161 I CB 2.356 40.222 38.000 -0.224 0.000 1.243 161 I HN 0.798 nan 8.210 nan 0.000 0.424 162 S N 5.061 120.879 115.700 0.196 0.000 2.652 162 S HA 0.559 5.014 4.470 -0.025 0.000 0.270 162 S C 1.059 175.898 174.600 0.398 0.000 1.243 162 S CA 0.059 58.438 58.200 0.298 0.000 0.999 162 S CB 1.776 65.066 63.200 0.150 0.000 0.973 162 S HN 0.830 nan 8.310 nan 0.000 0.544 163 A N 1.539 124.617 122.820 0.430 0.000 1.908 163 A HA -0.004 4.301 4.320 -0.025 0.000 0.218 163 A C 2.131 179.850 177.584 0.225 0.000 1.181 163 A CA 1.744 54.026 52.037 0.409 0.000 0.627 163 A CB -1.354 17.828 19.000 0.304 0.000 0.818 163 A HN 0.822 nan 8.150 nan 0.000 0.445 164 V N 1.001 121.006 119.914 0.152 0.000 2.343 164 V HA -0.240 3.865 4.120 -0.025 0.000 0.247 164 V C 2.515 178.645 176.094 0.060 0.000 1.051 164 V CA 2.217 64.570 62.300 0.088 0.000 1.036 164 V CB -0.929 30.932 31.823 0.063 0.000 0.654 164 V HN 0.713 nan 8.190 nan 0.000 0.451 165 N N -0.223 118.509 118.700 0.053 0.000 2.244 165 N HA -0.160 4.565 4.740 -0.025 0.000 0.183 165 N C 1.913 177.423 175.510 -0.000 0.000 1.016 165 N CA 1.245 54.296 53.050 0.002 0.000 0.866 165 N CB -0.134 38.325 38.487 -0.047 0.000 0.980 165 N HN 0.475 nan 8.380 nan 0.000 0.430 166 Q N 0.067 119.878 119.800 0.017 0.000 2.084 166 Q HA -0.076 4.249 4.340 -0.025 0.000 0.202 166 Q C 2.102 178.161 176.000 0.098 0.000 0.978 166 Q CA 1.087 56.914 55.803 0.040 0.000 0.844 166 Q CB -0.392 28.354 28.738 0.013 0.000 0.898 166 Q HN 0.262 nan 8.270 nan 0.000 0.426 167 V N 1.378 121.330 119.914 0.064 0.000 2.358 167 V HA -0.243 3.862 4.120 -0.025 0.000 0.246 167 V C 2.102 178.122 176.094 -0.122 0.000 1.047 167 V CA 1.814 64.115 62.300 0.002 0.000 1.035 167 V CB -0.458 31.382 31.823 0.028 0.000 0.658 167 V HN 0.367 nan 8.190 nan 0.000 0.452 168 E N -0.606 119.554 120.200 -0.068 0.000 2.051 168 E HA -0.259 4.076 4.350 -0.025 0.000 0.192 168 E C 2.017 178.568 176.600 -0.083 0.000 0.991 168 E CA 1.775 58.115 56.400 -0.100 0.000 0.799 168 E CB -0.269 29.413 29.700 -0.030 0.000 0.748 168 E HN 0.655 nan 8.360 nan 0.000 0.449 169 F N 1.253 121.132 119.950 -0.118 0.000 2.102 169 F HA -0.194 4.221 4.527 -0.187 0.000 0.298 169 F C 1.939 177.667 175.800 -0.119 0.000 1.105 169 F CA 1.268 59.218 58.000 -0.083 0.000 1.239 169 F CB -0.031 38.967 39.000 -0.003 0.000 0.991 169 F HN -0.079 nan 8.300 nan 0.000 0.474 170 L N 0.296 121.411 121.223 -0.179 0.000 2.093 170 L HA -0.203 4.122 4.340 -0.025 0.000 0.208 170 L C 2.534 179.156 176.870 -0.413 0.000 1.085 170 L CA 1.794 56.517 54.840 -0.196 0.000 0.755 170 L CB -0.828 41.321 42.059 0.150 0.000 0.904 170 L HN 0.307 nan 8.230 nan 0.000 0.435 171 E N -0.018 119.787 120.200 -0.658 0.000 2.077 171 E HA -0.213 4.122 4.350 -0.025 0.000 0.193 171 E C 2.166 178.475 176.600 -0.486 0.000 0.989 171 E CA 1.611 57.435 56.400 -0.959 0.000 0.800 171 E CB 0.119 29.148 29.700 -1.119 0.000 0.746 171 E HN 0.385 nan 8.360 nan 0.000 0.452 172 S N 0.780 116.236 115.700 -0.406 0.000 2.368 172 S HA -0.157 4.298 4.470 -0.025 0.000 0.225 172 S C 1.840 176.224 174.600 -0.359 0.000 1.030 172 S CA 1.006 59.015 58.200 -0.319 0.000 0.999 172 S CB -0.334 62.713 63.200 -0.256 0.000 0.844 172 S HN 0.283 nan 8.310 nan 0.000 0.459 173 L N 0.935 121.865 121.223 -0.488 0.000 2.017 173 L HA -0.095 4.230 4.340 -0.025 0.000 0.208 173 L C 2.040 178.708 176.870 -0.337 0.000 1.073 173 L CA 1.791 56.377 54.840 -0.424 0.000 0.745 173 L CB -1.005 40.788 42.059 -0.442 0.000 0.894 173 L HN 0.368 nan 8.230 nan 0.000 0.432 174 Y N -0.663 119.273 120.300 -0.607 0.000 2.151 174 Y HA -0.243 4.285 4.550 -0.037 0.000 0.284 174 Y C 1.949 177.621 175.900 -0.380 0.000 1.166 174 Y CA 1.742 59.421 58.100 -0.702 0.000 1.163 174 Y CB -0.102 37.829 38.460 -0.881 0.000 0.974 174 Y HN 0.198 nan 8.280 nan 0.000 0.511 175 L N 1.334 122.385 121.223 -0.287 0.000 2.591 175 L HA 0.002 4.327 4.340 -0.025 0.000 0.228 175 L C 0.337 177.073 176.870 -0.224 0.000 1.133 175 L CA 0.604 55.295 54.840 -0.249 0.000 0.880 175 L CB -1.304 40.678 42.059 -0.128 0.000 1.033 175 L HN 0.370 nan 8.230 nan 0.000 0.450 176 N N -0.360 118.201 118.700 -0.233 0.000 2.741 176 N HA -0.257 4.468 4.740 -0.025 0.000 0.250 176 N C 0.855 176.285 175.510 -0.135 0.000 1.115 176 N CA 0.730 53.676 53.050 -0.174 0.000 0.724 176 N CB -1.090 37.309 38.487 -0.147 0.000 1.090 176 N HN 0.417 nan 8.380 nan 0.000 0.558 177 K N 0.138 120.449 120.400 -0.149 0.000 2.404 177 K HA 0.227 4.532 4.320 -0.025 0.000 0.194 177 K C 0.886 177.437 176.600 -0.082 0.000 1.023 177 K CA 0.052 56.276 56.287 -0.104 0.000 1.094 177 K CB 0.442 32.880 32.500 -0.104 0.000 0.841 177 K HN 0.215 nan 8.250 nan 0.000 0.523 178 L N 0.992 122.140 121.223 -0.126 0.000 2.472 178 L HA 0.054 4.379 4.340 -0.025 0.000 0.260 178 L C 0.482 177.392 176.870 0.068 0.000 1.209 178 L CA -0.159 54.632 54.840 -0.082 0.000 0.817 178 L CB 0.943 42.810 42.059 -0.319 0.000 1.106 178 L HN -0.063 nan 8.230 nan 0.000 0.479 179 S N 1.859 117.708 115.700 0.248 0.000 4.120 179 S HA 0.489 4.944 4.470 -0.025 0.000 0.215 179 S C 0.003 174.814 174.600 0.351 0.000 1.347 179 S CA -0.363 57.995 58.200 0.263 0.000 0.889 179 S CB -0.467 62.889 63.200 0.260 0.000 1.585 179 S HN 0.616 nan 8.310 nan 0.000 0.447 180 A N 1.671 124.615 122.820 0.207 0.000 2.610 180 A HA 0.757 5.062 4.320 -0.025 0.000 0.291 180 A C 0.035 177.666 177.584 0.078 0.000 1.086 180 A CA -0.930 51.215 52.037 0.180 0.000 0.677 180 A CB 0.545 19.640 19.000 0.159 0.000 1.278 180 A HN 0.580 nan 8.150 nan 0.000 0.414 181 S N 0.380 116.114 115.700 0.058 0.000 2.568 181 S HA 0.138 4.593 4.470 -0.025 0.000 0.282 181 S C 0.979 175.575 174.600 -0.007 0.000 1.338 181 S CA 0.663 58.876 58.200 0.022 0.000 1.045 181 S CB 0.810 64.020 63.200 0.017 0.000 0.873 181 S HN 0.960 nan 8.310 nan 0.000 0.516 182 K N 1.467 121.855 120.400 -0.020 0.000 2.103 182 K HA -0.219 4.086 4.320 -0.025 0.000 0.207 182 K C 2.151 178.729 176.600 -0.038 0.000 1.048 182 K CA 1.833 58.095 56.287 -0.041 0.000 0.930 182 K CB -0.320 32.153 32.500 -0.045 0.000 0.716 182 K HN 0.890 nan 8.250 nan 0.000 0.444 183 E N 0.260 120.444 120.200 -0.026 0.000 2.058 183 E HA -0.243 4.092 4.350 -0.025 0.000 0.194 183 E C 1.523 178.107 176.600 -0.028 0.000 0.997 183 E CA 1.500 57.884 56.400 -0.026 0.000 0.801 183 E CB -0.034 29.653 29.700 -0.021 0.000 0.746 183 E HN 0.342 nan 8.360 nan 0.000 0.450 184 N N 0.464 119.150 118.700 -0.023 0.000 2.244 184 N HA -0.130 4.595 4.740 -0.025 0.000 0.183 184 N C 1.780 177.271 175.510 -0.030 0.000 1.016 184 N CA 1.012 54.049 53.050 -0.023 0.000 0.866 184 N CB -0.175 38.305 38.487 -0.012 0.000 0.980 184 N HN 0.359 nan 8.380 nan 0.000 0.430 185 Q N 0.283 120.057 119.800 -0.044 0.000 2.119 185 Q HA 0.014 4.339 4.340 -0.025 0.000 0.201 185 Q C 2.037 178.011 176.000 -0.044 0.000 0.972 185 Q CA 0.782 56.544 55.803 -0.068 0.000 0.847 185 Q CB -0.031 28.645 28.738 -0.103 0.000 0.903 185 Q HN 0.349 nan 8.270 nan 0.000 0.433 186 L N -0.019 121.182 121.223 -0.036 0.000 2.109 186 L HA -0.149 4.176 4.340 -0.025 0.000 0.207 186 L C 2.192 179.066 176.870 0.006 0.000 1.086 186 L CA 0.713 55.544 54.840 -0.016 0.000 0.760 186 L CB -0.222 41.823 42.059 -0.023 0.000 0.910 186 L HN 0.234 nan 8.230 nan 0.000 0.437 187 I N -0.911 119.653 120.570 -0.010 0.000 2.179 187 I HA -0.277 3.878 4.170 -0.025 0.000 0.242 187 I C 2.400 178.528 176.117 0.018 0.000 1.088 187 I CA 1.154 62.449 61.300 -0.009 0.000 1.357 187 I CB -0.228 37.752 38.000 -0.033 0.000 1.051 187 I HN -0.005 nan 8.210 nan 0.000 0.409 188 V N 0.728 120.651 119.914 0.015 0.000 2.407 188 V HA -0.278 3.827 4.120 -0.025 0.000 0.248 188 V C 2.379 178.509 176.094 0.060 0.000 1.055 188 V CA 1.763 64.082 62.300 0.031 0.000 1.049 188 V CB -0.701 31.127 31.823 0.008 0.000 0.662 188 V HN 0.381 nan 8.190 nan 0.000 0.455 189 K N -0.111 120.335 120.400 0.076 0.000 2.057 189 K HA -0.239 4.066 4.320 -0.025 0.000 0.207 189 K C 2.234 178.974 176.600 0.233 0.000 1.049 189 K CA 1.753 58.126 56.287 0.144 0.000 0.931 189 K CB -0.162 32.410 32.500 0.120 0.000 0.714 189 K HN 0.548 nan 8.250 nan 0.000 0.440 190 E N 0.644 120.935 120.200 0.152 0.000 2.106 190 E HA -0.151 4.184 4.350 -0.025 0.000 0.192 190 E C 1.750 178.402 176.600 0.087 0.000 0.984 190 E CA 0.859 57.338 56.400 0.131 0.000 0.806 190 E CB 0.010 29.761 29.700 0.085 0.000 0.750 190 E HN 0.318 nan 8.360 nan 0.000 0.458 191 A N 0.453 123.320 122.820 0.078 0.000 2.121 191 A HA -0.047 4.258 4.320 -0.025 0.000 0.218 191 A C 1.872 179.485 177.584 0.048 0.000 1.154 191 A CA 0.630 52.706 52.037 0.064 0.000 0.679 191 A CB -0.209 18.835 19.000 0.073 0.000 0.795 191 A HN 0.296 nan 8.150 nan 0.000 0.458 192 L N -0.125 121.132 121.223 0.057 0.000 2.607 192 L HA 0.110 4.435 4.340 -0.025 0.000 0.228 192 L C -0.001 176.826 176.870 -0.072 0.000 1.123 192 L CA -0.375 54.472 54.840 0.011 0.000 0.890 192 L CB 0.309 42.361 42.059 -0.011 0.000 1.103 192 L HN 0.029 nan 8.230 nan 0.000 0.468 193 V N 1.013 120.849 119.914 -0.129 0.000 2.540 193 V HA -0.059 4.046 4.120 -0.025 0.000 0.297 193 V C 1.439 177.446 176.094 -0.145 0.000 1.024 193 V CA 1.227 63.334 62.300 -0.322 0.000 1.105 193 V CB 0.847 32.497 31.823 -0.288 0.000 0.938 193 V HN 0.495 nan 8.190 nan 0.000 0.482 194 T N 0.459 114.940 114.554 -0.123 0.000 2.958 194 T HA 0.311 4.646 4.350 -0.025 0.000 0.256 194 T C 0.238 174.947 174.700 0.015 0.000 0.983 194 T CA -0.236 61.858 62.100 -0.009 0.000 0.924 194 T CB 0.619 69.534 68.868 0.078 0.000 1.136 194 T HN 0.547 nan 8.240 nan 0.000 0.506 195 E N 0.695 120.891 120.200 -0.007 0.000 2.321 195 E HA 0.721 5.056 4.350 -0.025 0.000 0.278 195 E C -1.592 175.026 176.600 0.030 0.000 0.902 195 E CA -0.686 55.742 56.400 0.047 0.000 0.758 195 E CB 2.240 32.019 29.700 0.130 0.000 1.213 195 E HN 0.368 nan 8.360 nan 0.000 0.426 196 A N 0.984 123.834 122.820 0.050 0.000 2.427 196 A HA 0.894 5.199 4.320 -0.025 0.000 0.298 196 A C -1.252 176.374 177.584 0.070 0.000 1.036 196 A CA -0.109 51.957 52.037 0.049 0.000 0.701 196 A CB 1.592 20.598 19.000 0.010 0.000 1.250 196 A HN 0.638 nan 8.150 nan 0.000 0.412 197 A N 2.706 125.585 122.820 0.098 0.000 2.593 197 A HA 0.892 5.197 4.320 -0.025 0.000 0.290 197 A C -2.415 175.221 177.584 0.087 0.000 1.126 197 A CA -1.344 50.742 52.037 0.082 0.000 0.695 197 A CB 0.341 19.392 19.000 0.085 0.000 1.290 197 A HN 0.425 nan 8.150 nan 0.000 0.414 198 P HA -0.119 nan 4.420 nan 0.000 0.216 198 P C 0.400 177.750 177.300 0.083 0.000 1.153 198 P CA 1.610 64.749 63.100 0.064 0.000 0.858 198 P CB 0.298 32.026 31.700 0.047 0.000 0.789 199 E N -3.200 117.065 120.200 0.109 0.000 2.789 199 E HA 0.202 4.537 4.350 -0.025 0.000 0.208 199 E C -0.829 175.899 176.600 0.213 0.000 0.988 199 E CA -0.259 56.218 56.400 0.129 0.000 1.092 199 E CB 0.224 29.988 29.700 0.108 0.000 1.066 199 E HN 0.232 nan 8.360 nan 0.000 0.465 200 Y N 0.635 120.961 120.300 0.044 0.000 2.358 200 Y HA 0.390 4.927 4.550 -0.022 0.000 0.324 200 Y C -1.992 173.932 175.900 0.040 0.000 1.123 200 Y CA -1.174 56.954 58.100 0.048 0.000 1.067 200 Y CB 1.292 39.769 38.460 0.029 0.000 1.230 200 Y HN 0.015 nan 8.280 nan 0.000 0.429 201 L N 6.778 127.936 121.223 -0.108 0.000 2.438 201 L HA 0.803 5.128 4.340 -0.025 0.000 0.270 201 L C -1.875 174.898 176.870 -0.161 0.000 0.972 201 L CA -0.675 54.128 54.840 -0.063 0.000 0.831 201 L CB 1.950 44.019 42.059 0.017 0.000 1.273 201 L HN 0.404 nan 8.230 nan 0.000 0.405 202 V N 4.013 123.829 119.914 -0.164 0.000 2.555 202 V HA 0.516 4.621 4.120 -0.025 0.000 0.302 202 V C -0.921 174.967 176.094 -0.343 0.000 1.038 202 V CA -0.621 61.574 62.300 -0.175 0.000 0.887 202 V CB 1.760 33.568 31.823 -0.025 0.000 0.991 202 V HN 0.749 nan 8.190 nan 0.000 0.434 203 H N 1.946 120.707 119.070 -0.516 0.000 2.489 203 H HA 0.782 5.318 4.556 -0.033 0.000 0.343 203 H C -0.055 174.934 175.328 -0.564 0.000 1.086 203 H CA -0.089 55.563 56.048 -0.660 0.000 1.198 203 H CB 1.814 30.753 29.762 -1.371 0.000 1.490 203 H HN 0.848 nan 8.280 nan 0.000 0.504 204 S N 2.208 117.792 115.700 -0.194 0.000 2.588 204 S HA 0.708 5.163 4.470 -0.025 0.000 0.269 204 S C -1.367 173.266 174.600 0.055 0.000 1.157 204 S CA -1.126 57.007 58.200 -0.112 0.000 0.824 204 S CB 2.605 65.865 63.200 0.099 0.000 1.126 204 S HN 0.448 nan 8.310 nan 0.000 0.464 205 K N 1.081 121.562 120.400 0.134 0.000 2.550 205 K HA 0.604 4.909 4.320 -0.025 0.000 0.252 205 K C -0.531 176.299 176.600 0.383 0.000 0.943 205 K CA -0.029 56.373 56.287 0.192 0.000 0.806 205 K CB 1.907 34.438 32.500 0.053 0.000 1.289 205 K HN 1.030 nan 8.250 nan 0.000 0.435 206 T N -0.244 114.522 114.554 0.354 0.000 2.881 206 T HA 0.858 5.193 4.350 -0.025 0.000 0.278 206 T C 0.296 175.175 174.700 0.298 0.000 0.982 206 T CA -0.559 61.766 62.100 0.375 0.000 0.989 206 T CB 1.562 70.566 68.868 0.227 0.000 1.058 206 T HN 0.613 nan 8.240 nan 0.000 0.529 207 G N 0.033 109.071 108.800 0.397 0.000 2.733 207 G HA2 0.587 4.532 3.960 -0.025 0.000 0.297 207 G HA3 0.587 4.532 3.960 -0.025 0.000 0.297 207 G C -2.104 173.130 174.900 0.556 0.000 1.422 207 G CA -0.780 44.574 45.100 0.423 0.000 0.942 207 G HN 0.784 nan 8.290 nan 0.000 0.510 208 F N 1.943 122.061 119.950 0.279 0.000 2.670 208 F HA 0.462 4.970 4.527 -0.031 0.000 0.332 208 F C 0.773 176.689 175.800 0.194 0.000 1.179 208 F CA -0.861 57.273 58.000 0.224 0.000 1.076 208 F CB 1.823 40.920 39.000 0.163 0.000 1.322 208 F HN 0.561 nan 8.300 nan 0.000 0.515 209 S N 3.186 118.868 115.700 -0.030 0.000 2.501 209 S HA 0.601 5.056 4.470 -0.025 0.000 0.220 209 S C 0.779 175.099 174.600 -0.467 0.000 0.997 209 S CA 0.414 58.520 58.200 -0.156 0.000 0.919 209 S CB -0.415 62.800 63.200 0.025 0.000 0.778 209 S HN 2.072 nan 8.310 nan 0.000 0.523 210 G N 0.003 108.101 108.800 -1.169 0.000 2.428 210 G HA2 0.127 4.072 3.960 -0.025 0.000 0.681 210 G HA3 0.127 4.072 3.960 -0.025 0.000 0.681 210 G C -1.016 173.629 174.900 -0.424 0.000 1.340 210 G CA -0.639 43.884 45.100 -0.961 0.000 0.915 210 G HN 0.588 nan 8.290 nan 0.000 0.645 211 V N 1.453 121.332 119.914 -0.058 0.000 2.572 211 V HA 0.584 4.689 4.120 -0.025 0.000 0.291 211 V C 1.446 177.574 176.094 0.057 0.000 1.039 211 V CA 1.246 63.637 62.300 0.151 0.000 1.055 211 V CB 0.670 32.601 31.823 0.180 0.000 0.969 211 V HN 1.525 nan 8.190 nan 0.000 0.482 212 G N 3.736 112.579 108.800 0.073 0.000 3.122 212 G HA2 0.750 4.695 3.960 -0.025 0.000 0.180 212 G HA3 0.750 4.695 3.960 -0.025 0.000 0.180 212 G C -0.143 174.786 174.900 0.048 0.000 1.279 212 G CA 0.151 45.278 45.100 0.045 0.000 0.987 212 G HN 0.755 nan 8.290 nan 0.000 0.589 213 T N -2.951 111.627 114.554 0.040 0.000 2.938 213 T HA 0.429 4.764 4.350 -0.025 0.000 0.285 213 T C 0.955 175.677 174.700 0.038 0.000 1.028 213 T CA -0.064 62.057 62.100 0.036 0.000 1.005 213 T CB 2.325 71.210 68.868 0.027 0.000 1.157 213 T HN 0.530 nan 8.240 nan 0.000 0.550 214 E N 0.267 120.487 120.200 0.033 0.000 2.077 214 E HA -0.178 4.157 4.350 -0.025 0.000 0.193 214 E C 1.993 178.612 176.600 0.032 0.000 0.989 214 E CA 1.691 58.111 56.400 0.033 0.000 0.800 214 E CB -0.178 29.539 29.700 0.028 0.000 0.746 214 E HN 0.752 nan 8.360 nan 0.000 0.452 215 S N -0.444 115.273 115.700 0.029 0.000 2.470 215 S HA 0.050 4.505 4.470 -0.025 0.000 0.225 215 S C 0.958 175.577 174.600 0.032 0.000 1.006 215 S CA 0.098 58.315 58.200 0.027 0.000 0.934 215 S CB 0.213 63.425 63.200 0.021 0.000 0.778 215 S HN 0.111 nan 8.310 nan 0.000 0.517 216 N N 2.814 121.534 118.700 0.034 0.000 2.765 216 N HA 0.333 5.058 4.740 -0.025 0.000 0.277 216 N C -3.075 172.462 175.510 0.046 0.000 1.750 216 N CA -0.927 52.146 53.050 0.038 0.000 0.827 216 N CB 1.765 40.269 38.487 0.029 0.000 1.200 216 N HN 0.388 nan 8.380 nan 0.000 0.494 217 P HA 0.173 nan 4.420 nan 0.000 0.276 217 P C 0.533 177.876 177.300 0.072 0.000 1.252 217 P CA 0.008 63.146 63.100 0.063 0.000 0.802 217 P CB 1.252 32.987 31.700 0.059 0.000 1.035 218 G N -0.346 108.505 108.800 0.084 0.000 2.547 218 G HA2 0.460 4.405 3.960 -0.025 0.000 0.291 218 G HA3 0.460 4.405 3.960 -0.025 0.000 0.291 218 G C -0.977 173.988 174.900 0.108 0.000 1.211 218 G CA -0.492 44.661 45.100 0.088 0.000 0.950 218 G HN 0.473 nan 8.290 nan 0.000 0.504 219 V N -0.500 119.489 119.914 0.126 0.000 2.604 219 V HA 0.803 4.908 4.120 -0.025 0.000 0.305 219 V C -0.207 176.020 176.094 0.223 0.000 1.043 219 V CA -0.335 61.982 62.300 0.028 0.000 0.888 219 V CB 1.497 33.261 31.823 -0.098 0.000 0.995 219 V HN 1.278 nan 8.190 nan 0.000 0.429 220 A N 5.647 128.536 122.820 0.116 0.000 2.371 220 A HA 0.887 5.192 4.320 -0.025 0.000 0.311 220 A C -1.661 176.044 177.584 0.201 0.000 1.068 220 A CA -0.577 51.625 52.037 0.275 0.000 0.744 220 A CB 1.118 20.206 19.000 0.147 0.000 1.239 220 A HN 0.900 nan 8.150 nan 0.000 0.435 221 W N 0.252 121.748 121.300 0.327 0.000 2.864 221 W HA 0.660 5.335 4.660 0.024 0.000 0.343 221 W C -1.066 175.782 176.519 0.548 0.000 1.109 221 W CA -0.014 57.576 57.345 0.408 0.000 1.192 221 W CB 1.897 31.548 29.460 0.319 0.000 1.426 221 W HN 0.705 nan 8.180 nan 0.000 0.529 222 W N 4.321 126.053 121.300 0.719 0.000 2.756 222 W HA 0.600 5.242 4.660 -0.031 0.000 0.333 222 W C -1.510 175.376 176.519 0.612 0.000 1.025 222 W CA -1.547 56.131 57.345 0.555 0.000 1.246 222 W CB 1.011 30.726 29.460 0.424 0.000 1.358 222 W HN 0.269 nan 8.180 nan 0.000 0.444 223 V N 4.237 124.254 119.914 0.171 0.000 2.962 223 V HA 1.092 5.197 4.120 -0.025 0.000 0.313 223 V C -0.133 175.449 176.094 -0.855 0.000 1.099 223 V CA -0.151 61.975 62.300 -0.290 0.000 0.971 223 V CB 1.295 33.096 31.823 -0.036 0.000 1.028 223 V HN 1.188 nan 8.190 nan 0.000 0.430 224 G N 1.794 109.789 108.800 -1.341 0.000 2.367 224 G HA2 0.495 4.440 3.960 -0.025 0.000 0.272 224 G HA3 0.495 4.440 3.960 -0.025 0.000 0.272 224 G C -1.906 172.631 174.900 -0.604 0.000 1.271 224 G CA -0.071 44.449 45.100 -0.967 0.000 0.893 224 G HN 2.227 nan 8.290 nan 0.000 0.485 225 W N -0.692 120.421 121.300 -0.312 0.000 3.167 225 W HA 0.783 5.408 4.660 -0.059 0.000 0.324 225 W C -1.420 175.078 176.519 -0.035 0.000 1.230 225 W CA -1.464 55.764 57.345 -0.194 0.000 1.184 225 W CB 1.400 30.594 29.460 -0.443 0.000 1.414 225 W HN 0.526 nan 8.180 nan 0.000 0.551 226 V N 2.328 122.344 119.914 0.170 0.000 2.487 226 V HA 0.360 4.465 4.120 -0.025 0.000 0.298 226 V C -0.544 175.550 176.094 0.001 0.000 1.028 226 V CA -0.999 61.296 62.300 -0.009 0.000 0.860 226 V CB 1.463 33.230 31.823 -0.093 0.000 0.991 226 V HN 0.634 nan 8.190 nan 0.000 0.427 227 E N 3.866 124.043 120.200 -0.038 0.000 2.113 227 E HA 0.398 4.733 4.350 -0.025 0.000 0.273 227 E C -0.595 175.939 176.600 -0.109 0.000 0.924 227 E CA -0.516 55.881 56.400 -0.004 0.000 0.764 227 E CB 1.786 31.562 29.700 0.127 0.000 1.104 227 E HN 0.435 nan 8.360 nan 0.000 0.406 228 K N 4.504 124.902 120.400 -0.003 0.000 2.450 228 K HA 0.143 4.448 4.320 -0.025 0.000 0.257 228 K C -0.280 176.396 176.600 0.128 0.000 0.953 228 K CA -0.065 56.276 56.287 0.090 0.000 0.844 228 K CB 0.797 33.419 32.500 0.203 0.000 1.103 228 K HN 0.664 nan 8.250 nan 0.000 0.429 229 E N 0.214 120.490 120.200 0.127 0.000 3.304 229 E HA -0.339 3.996 4.350 -0.025 0.000 0.365 229 E C 0.252 176.894 176.600 0.070 0.000 1.512 229 E CA 2.315 58.773 56.400 0.096 0.000 1.642 229 E CB -1.065 28.693 29.700 0.096 0.000 1.738 229 E HN 0.801 nan 8.360 nan 0.000 0.483 230 T N -1.017 113.570 114.554 0.054 0.000 3.186 230 T HA 0.325 4.660 4.350 -0.025 0.000 0.257 230 T C 0.061 174.760 174.700 -0.001 0.000 1.029 230 T CA 0.363 62.483 62.100 0.033 0.000 0.916 230 T CB 0.353 69.238 68.868 0.028 0.000 1.041 230 T HN 0.245 nan 8.240 nan 0.000 0.562 231 E N 0.854 121.049 120.200 -0.010 0.000 2.227 231 E HA 0.624 4.959 4.350 -0.025 0.000 0.268 231 E C -1.268 175.207 176.600 -0.207 0.000 0.990 231 E CA -0.997 55.326 56.400 -0.129 0.000 0.856 231 E CB 1.956 31.580 29.700 -0.127 0.000 1.159 231 E HN 0.110 nan 8.360 nan 0.000 0.401 232 V N 4.128 123.774 119.914 -0.446 0.000 2.709 232 V HA 0.571 4.676 4.120 -0.025 0.000 0.308 232 V C -1.839 173.772 176.094 -0.805 0.000 1.062 232 V CA -0.512 61.456 62.300 -0.554 0.000 0.901 232 V CB 1.123 32.469 31.823 -0.794 0.000 1.003 232 V HN 0.680 nan 8.190 nan 0.000 0.425 233 Y N 5.631 125.665 120.300 -0.443 0.000 2.338 233 Y HA 0.628 5.161 4.550 -0.028 0.000 0.333 233 Y C -0.436 175.262 175.900 -0.336 0.000 0.968 233 Y CA -0.648 57.297 58.100 -0.260 0.000 1.123 233 Y CB 1.852 40.282 38.460 -0.050 0.000 1.165 233 Y HN 0.577 nan 8.280 nan 0.000 0.452 234 F N 4.745 124.773 119.950 0.130 0.000 2.404 234 F HA 0.573 5.078 4.527 -0.037 0.000 0.339 234 F C -0.258 175.632 175.800 0.149 0.000 1.105 234 F CA -0.937 57.112 58.000 0.082 0.000 1.087 234 F CB 0.880 39.848 39.000 -0.054 0.000 1.143 234 F HN 0.341 nan 8.300 nan 0.000 0.491 235 F N 0.872 120.920 119.950 0.164 0.000 2.599 235 F HA 0.935 5.461 4.527 -0.002 0.000 0.311 235 F C -1.333 174.525 175.800 0.096 0.000 1.076 235 F CA -1.599 56.408 58.000 0.012 0.000 0.937 235 F CB 1.445 40.448 39.000 0.006 0.000 1.282 235 F HN 0.563 nan 8.300 nan 0.000 0.460 236 A N 3.099 126.077 122.820 0.263 0.000 2.437 236 A HA 0.731 5.036 4.320 -0.025 0.000 0.293 236 A C -2.372 175.582 177.584 0.618 0.000 1.038 236 A CA -0.485 51.799 52.037 0.411 0.000 0.708 236 A CB 0.995 20.199 19.000 0.340 0.000 1.251 236 A HN 1.004 nan 8.150 nan 0.000 0.409 237 F N 3.394 123.730 119.950 0.643 0.000 2.529 237 F HA 0.697 5.205 4.527 -0.031 0.000 0.320 237 F C -0.447 175.547 175.800 0.324 0.000 1.118 237 F CA -0.604 57.745 58.000 0.582 0.000 0.915 237 F CB 1.876 41.291 39.000 0.693 0.000 1.161 237 F HN 0.767 nan 8.300 nan 0.000 0.445 238 N N 5.514 123.805 118.700 -0.683 0.000 2.405 238 N HA 0.767 5.492 4.740 -0.025 0.000 0.285 238 N C -1.488 173.377 175.510 -1.073 0.000 1.262 238 N CA -0.884 51.607 53.050 -0.932 0.000 0.773 238 N CB 2.090 39.669 38.487 -1.513 0.000 1.490 238 N HN 0.772 nan 8.380 nan 0.000 0.486 239 M N -1.740 117.459 119.600 -0.668 0.000 2.603 239 M HA 0.540 5.005 4.480 -0.025 0.000 0.275 239 M C -2.094 174.053 176.300 -0.255 0.000 1.226 239 M CA -0.859 54.213 55.300 -0.380 0.000 0.870 239 M CB 2.155 34.721 32.600 -0.057 0.000 1.716 239 M HN 0.211 nan 8.290 nan 0.000 0.482 240 D N 2.952 123.258 120.400 -0.156 0.000 2.308 240 D HA 0.481 5.106 4.640 -0.025 0.000 0.251 240 D C -0.568 175.746 176.300 0.022 0.000 1.127 240 D CA 0.145 54.108 54.000 -0.062 0.000 0.876 240 D CB 1.549 42.335 40.800 -0.024 0.000 1.176 240 D HN 0.462 nan 8.370 nan 0.000 0.446 241 I N 2.510 123.125 120.570 0.076 0.000 2.382 241 I HA 0.102 4.257 4.170 -0.025 0.000 0.286 241 I C 0.065 176.254 176.117 0.120 0.000 1.002 241 I CA -0.561 60.812 61.300 0.121 0.000 1.135 241 I CB 1.636 39.781 38.000 0.242 0.000 1.288 241 I HN 0.312 nan 8.210 nan 0.000 0.448 242 D N 3.460 123.912 120.400 0.086 0.000 2.563 242 D HA 0.126 4.751 4.640 -0.025 0.000 0.237 242 D C -0.024 176.314 176.300 0.064 0.000 1.282 242 D CA -0.187 53.856 54.000 0.073 0.000 0.816 242 D CB 0.322 41.154 40.800 0.054 0.000 1.066 242 D HN 0.300 nan 8.370 nan 0.000 0.501 243 N N 0.776 119.517 118.700 0.068 0.000 2.578 243 N HA 0.029 4.754 4.740 -0.025 0.000 0.282 243 N C 0.097 175.636 175.510 0.048 0.000 1.119 243 N CA -0.212 52.868 53.050 0.049 0.000 0.948 243 N CB 1.905 40.410 38.487 0.029 0.000 1.546 243 N HN 0.001 nan 8.380 nan 0.000 0.525 244 E N 1.202 121.437 120.200 0.058 0.000 2.171 244 E HA -0.190 4.145 4.350 -0.025 0.000 0.197 244 E C 1.182 177.777 176.600 -0.009 0.000 0.997 244 E CA 1.846 58.276 56.400 0.049 0.000 0.810 244 E CB 0.247 29.981 29.700 0.056 0.000 0.738 244 E HN 0.642 nan 8.360 nan 0.000 0.467 245 S N -0.347 115.347 115.700 -0.009 0.000 2.547 245 S HA -0.042 4.413 4.470 -0.025 0.000 0.235 245 S C 1.391 175.962 174.600 -0.049 0.000 0.980 245 S CA 0.442 58.623 58.200 -0.031 0.000 0.941 245 S CB 0.073 63.260 63.200 -0.022 0.000 0.763 245 S HN 0.084 nan 8.310 nan 0.000 0.532 246 K N 0.462 120.835 120.400 -0.045 0.000 2.374 246 K HA 0.307 4.612 4.320 -0.025 0.000 0.196 246 K C 1.500 178.040 176.600 -0.101 0.000 1.023 246 K CA -0.083 56.170 56.287 -0.056 0.000 1.103 246 K CB -0.436 32.053 32.500 -0.017 0.000 0.848 246 K HN 0.329 nan 8.250 nan 0.000 0.528 247 L N 2.500 123.632 121.223 -0.151 0.000 2.079 247 L HA -0.109 4.217 4.340 -0.025 0.000 0.210 247 L C -1.126 175.608 176.870 -0.228 0.000 1.081 247 L CA 1.929 56.615 54.840 -0.256 0.000 0.752 247 L CB -1.198 40.641 42.059 -0.366 0.000 0.896 247 L HN 0.034 nan 8.230 nan 0.000 0.433 248 P HA -0.128 nan 4.420 nan 0.000 0.222 248 P C 1.987 179.136 177.300 -0.253 0.000 1.147 248 P CA 1.120 64.087 63.100 -0.221 0.000 0.790 248 P CB -0.085 31.508 31.700 -0.178 0.000 0.780 249 L N -0.228 120.869 121.223 -0.210 0.000 2.265 249 L HA -0.123 4.202 4.340 -0.025 0.000 0.215 249 L C 2.696 179.354 176.870 -0.354 0.000 1.117 249 L CA 1.118 55.813 54.840 -0.241 0.000 0.782 249 L CB -0.760 41.215 42.059 -0.140 0.000 0.914 249 L HN 0.022 nan 8.230 nan 0.000 0.441 250 R N 0.850 121.184 120.500 -0.277 0.000 2.189 250 R HA -0.149 4.176 4.340 -0.025 0.000 0.223 250 R C 1.796 177.743 176.300 -0.588 0.000 1.092 250 R CA 1.292 57.193 56.100 -0.331 0.000 0.989 250 R CB 0.036 30.339 30.300 0.006 0.000 0.876 250 R HN 0.333 nan 8.270 nan 0.000 0.457 251 K N 0.045 120.080 120.400 -0.609 0.000 2.287 251 K HA 0.043 4.348 4.320 -0.025 0.000 0.199 251 K C 2.180 178.450 176.600 -0.551 0.000 1.061 251 K CA 0.840 56.649 56.287 -0.797 0.000 0.976 251 K CB 0.415 32.312 32.500 -1.004 0.000 0.898 251 K HN 0.222 nan 8.250 nan 0.000 0.492 252 S N 1.333 116.755 115.700 -0.464 0.000 2.383 252 S HA -0.109 4.346 4.470 -0.025 0.000 0.227 252 S C 2.038 176.387 174.600 -0.419 0.000 1.026 252 S CA 0.818 58.795 58.200 -0.371 0.000 0.981 252 S CB -0.490 62.533 63.200 -0.293 0.000 0.818 252 S HN 0.146 nan 8.310 nan 0.000 0.472 253 I N 2.676 122.922 120.570 -0.539 0.000 2.113 253 I HA -0.067 4.089 4.170 -0.025 0.000 0.238 253 I C -0.651 175.048 176.117 -0.697 0.000 1.070 253 I CA 1.111 62.044 61.300 -0.612 0.000 1.332 253 I CB -1.415 36.157 38.000 -0.714 0.000 1.044 253 I HN 0.260 nan 8.210 nan 0.000 0.402 254 P HA -0.147 nan 4.420 nan 0.000 0.216 254 P C 1.667 178.568 177.300 -0.666 0.000 1.153 254 P CA 1.728 64.213 63.100 -1.025 0.000 0.858 254 P CB -0.268 31.079 31.700 -0.588 0.000 0.789 255 T N -0.019 114.309 114.554 -0.377 0.000 2.708 255 T HA -0.144 4.191 4.350 -0.025 0.000 0.266 255 T C 1.724 176.245 174.700 -0.298 0.000 1.037 255 T CA 1.455 63.398 62.100 -0.261 0.000 1.146 255 T CB -0.519 68.243 68.868 -0.178 0.000 0.865 255 T HN 0.246 nan 8.240 nan 0.000 0.435 256 K N 0.485 120.689 120.400 -0.326 0.000 2.063 256 K HA -0.023 4.282 4.320 -0.025 0.000 0.208 256 K C 2.232 178.650 176.600 -0.302 0.000 1.048 256 K CA 1.245 57.367 56.287 -0.275 0.000 0.928 256 K CB -0.353 31.993 32.500 -0.257 0.000 0.713 256 K HN 0.342 nan 8.250 nan 0.000 0.442 257 I N 0.850 121.147 120.570 -0.455 0.000 2.179 257 I HA -0.300 3.855 4.170 -0.025 0.000 0.242 257 I C 2.479 178.342 176.117 -0.423 0.000 1.088 257 I CA 1.322 62.292 61.300 -0.550 0.000 1.357 257 I CB -0.219 37.227 38.000 -0.924 0.000 1.051 257 I HN 0.189 nan 8.210 nan 0.000 0.409 258 M N -0.048 119.314 119.600 -0.397 0.000 2.149 258 M HA -0.261 4.204 4.480 -0.025 0.000 0.261 258 M C 2.261 178.450 176.300 -0.185 0.000 1.064 258 M CA 1.780 56.925 55.300 -0.258 0.000 1.102 258 M CB -0.441 32.008 32.600 -0.252 0.000 1.369 258 M HN 0.223 nan 8.290 nan 0.000 0.408 259 E N 0.181 120.275 120.200 -0.177 0.000 2.106 259 E HA -0.174 4.161 4.350 -0.025 0.000 0.192 259 E C 1.978 178.528 176.600 -0.084 0.000 0.984 259 E CA 1.634 57.961 56.400 -0.122 0.000 0.806 259 E CB 0.099 29.725 29.700 -0.124 0.000 0.750 259 E HN 0.506 nan 8.360 nan 0.000 0.458 260 S N 0.162 115.811 115.700 -0.085 0.000 2.423 260 S HA -0.104 4.351 4.470 -0.025 0.000 0.231 260 S C 1.523 176.142 174.600 0.032 0.000 1.014 260 S CA 0.795 58.986 58.200 -0.016 0.000 0.965 260 S CB -0.070 63.135 63.200 0.009 0.000 0.785 260 S HN 0.216 nan 8.310 nan 0.000 0.495 261 E N 0.822 121.026 120.200 0.007 0.000 2.489 261 E HA 0.182 4.517 4.350 -0.025 0.000 0.193 261 E C 1.399 178.006 176.600 0.013 0.000 1.057 261 E CA 0.556 56.989 56.400 0.056 0.000 0.866 261 E CB -0.091 29.639 29.700 0.050 0.000 0.916 261 E HN 0.750 nan 8.360 nan 0.000 0.500 262 G N 1.490 110.279 108.800 -0.019 0.000 2.143 262 G HA2 -0.305 3.640 3.960 -0.025 0.000 0.249 262 G HA3 -0.305 3.640 3.960 -0.025 0.000 0.249 262 G C 1.012 175.891 174.900 -0.035 0.000 0.981 262 G CA 0.501 45.593 45.100 -0.014 0.000 0.665 262 G HN 0.341 nan 8.290 nan 0.000 0.528 263 I N 0.101 120.611 120.570 -0.101 0.000 2.286 263 I HA -0.002 4.153 4.170 -0.025 0.000 0.245 263 I C 2.767 178.903 176.117 0.031 0.000 1.104 263 I CA 1.183 62.407 61.300 -0.126 0.000 1.397 263 I CB -0.257 37.527 38.000 -0.360 0.000 1.072 263 I HN 0.315 nan 8.210 nan 0.000 0.417 264 I N 0.321 120.872 120.570 -0.032 0.000 2.179 264 I HA -0.136 4.019 4.170 -0.025 0.000 0.242 264 I C 1.725 177.738 176.117 -0.173 0.000 1.088 264 I CA 1.214 62.455 61.300 -0.098 0.000 1.357 264 I CB -0.647 37.281 38.000 -0.120 0.000 1.051 264 I HN 0.244 nan 8.210 nan 0.000 0.409 265 G N -0.895 107.845 108.800 -0.100 0.000 2.736 265 G HA2 0.631 4.576 3.960 -0.025 0.000 0.229 265 G HA3 0.631 4.576 3.960 -0.025 0.000 0.229 265 G C -0.469 174.408 174.900 -0.039 0.000 1.380 265 G CA 0.140 45.186 45.100 -0.089 0.000 1.040 265 G HN 0.388 nan 8.290 nan 0.000 0.568 266 G N 0.000 108.783 108.800 -0.028 0.000 5.446 266 G HA2 0.000 3.945 3.960 -0.025 0.000 0.244 266 G HA3 0.000 3.945 3.960 -0.025 0.000 0.244 266 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 266 G HN 0.000 nan 8.290 nan 0.000 0.925