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 2cnw_1_D DATA FIRST_RESID 21 DATA SEQUENCE AIPWGGNLEE VLEELEMALL AADVGLSATE EILQEVRASG RKDLKEAVKE DATA SEQUENCE KLVGMLEPDE RRATLRKLGF XXQKPKPVEP KGRVVLVVGV NGVGKTTTIA DATA SEQUENCE KLGRYYQNLG KKVMFCAGDT FRAAGGTQLS EWGKRLSIPV IQGPEGTDPA DATA SEQUENCE ALAYDAVQAM KARGYDLLFV DTAGRLHTKH NLMEELKKVK RAIAKADPEE DATA SEQUENCE PKEVWLVLDA VTGQNGLEQA KKFHEAVGLT GVIVTKLDGT AKGGVLIPIV DATA SEQUENCE RTLKVPIKFV GVGEGPDDLQ PFDPEAFVEA LLE 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 A HA 0.000 nan 4.320 nan 0.000 0.244 21 A C 0.000 177.499 177.584 -0.141 0.000 1.274 21 A CA 0.000 51.998 52.037 -0.065 0.000 0.836 21 A CB 0.000 18.987 19.000 -0.022 0.000 0.831 22 I N 2.006 122.437 120.570 -0.231 0.000 2.379 22 I HA 0.315 4.483 4.170 -0.003 0.000 0.290 22 I C -1.847 173.929 176.117 -0.568 0.000 1.063 22 I CA -1.438 59.566 61.300 -0.494 0.000 1.351 22 I CB 1.119 38.616 38.000 -0.839 0.000 1.410 22 I HN 0.337 nan 8.210 nan 0.000 0.505 23 P HA 0.031 nan 4.420 nan 0.000 0.252 23 P C -0.997 176.169 177.300 -0.225 0.000 1.727 23 P CA -0.301 62.663 63.100 -0.226 0.000 1.134 23 P CB -0.344 31.274 31.700 -0.136 0.000 1.876 24 W N 1.792 123.086 121.300 -0.011 0.000 2.158 24 W HA 0.373 5.031 4.660 -0.003 0.000 0.339 24 W C 1.557 178.070 176.519 -0.009 0.000 1.294 24 W CA 1.176 58.515 57.345 -0.010 0.000 1.231 24 W CB 0.097 29.550 29.460 -0.012 0.000 1.143 24 W HN 0.654 nan 8.180 nan 0.000 0.571 25 G N 0.669 109.608 108.800 0.231 0.000 2.225 25 G HA2 -0.231 3.727 3.960 -0.003 0.000 0.254 25 G HA3 -0.231 3.727 3.960 -0.003 0.000 0.254 25 G C 0.575 175.516 174.900 0.069 0.000 0.988 25 G CA -0.250 44.924 45.100 0.123 0.000 0.625 25 G HN 1.040 nan 8.290 nan 0.000 0.527 26 G N 0.274 109.103 108.800 0.048 0.000 2.684 26 G HA2 0.487 4.446 3.960 -0.003 0.000 0.255 26 G HA3 0.487 4.446 3.960 -0.003 0.000 0.255 26 G C 0.359 175.270 174.900 0.019 0.000 1.219 26 G CA 0.188 45.295 45.100 0.012 0.000 0.901 26 G HN 1.365 nan 8.290 nan 0.000 0.548 27 N N -0.647 118.057 118.700 0.006 0.000 2.395 27 N HA 0.055 4.794 4.740 -0.003 0.000 0.246 27 N C 1.377 176.891 175.510 0.008 0.000 1.246 27 N CA -0.265 52.790 53.050 0.008 0.000 0.879 27 N CB 1.011 39.498 38.487 0.001 0.000 1.098 27 N HN 0.424 nan 8.380 nan 0.000 0.444 28 L N 0.481 121.714 121.223 0.017 0.000 2.011 28 L HA -0.318 4.021 4.340 -0.003 0.000 0.225 28 L C 1.994 178.867 176.870 0.004 0.000 1.084 28 L CA 2.041 56.894 54.840 0.021 0.000 0.791 28 L CB -0.699 41.374 42.059 0.022 0.000 0.898 28 L HN 0.708 nan 8.230 nan 0.000 0.440 29 E N -0.237 119.961 120.200 -0.003 0.000 2.118 29 E HA -0.270 4.078 4.350 -0.003 0.000 0.195 29 E C 2.149 178.732 176.600 -0.028 0.000 0.992 29 E CA 1.536 57.928 56.400 -0.012 0.000 0.804 29 E CB -0.244 29.450 29.700 -0.010 0.000 0.741 29 E HN 0.724 nan 8.360 nan 0.000 0.458 30 E N -0.239 119.940 120.200 -0.034 0.000 2.107 30 E HA -0.110 4.238 4.350 -0.003 0.000 0.191 30 E C 1.926 178.469 176.600 -0.094 0.000 0.982 30 E CA 0.867 57.233 56.400 -0.057 0.000 0.809 30 E CB 0.197 29.866 29.700 -0.052 0.000 0.756 30 E HN 0.096 nan 8.360 nan 0.000 0.459 31 V N 1.506 121.367 119.914 -0.088 0.000 2.261 31 V HA -0.265 3.853 4.120 -0.003 0.000 0.246 31 V C 2.508 178.517 176.094 -0.140 0.000 1.047 31 V CA 1.509 63.721 62.300 -0.147 0.000 1.015 31 V CB -0.427 31.371 31.823 -0.042 0.000 0.642 31 V HN 0.331 nan 8.190 nan 0.000 0.446 32 L N -0.447 120.741 121.223 -0.058 0.000 2.141 32 L HA -0.127 4.211 4.340 -0.003 0.000 0.209 32 L C 2.689 179.527 176.870 -0.053 0.000 1.094 32 L CA 1.300 56.118 54.840 -0.035 0.000 0.763 32 L CB -0.540 41.516 42.059 -0.004 0.000 0.908 32 L HN 0.357 nan 8.230 nan 0.000 0.437 33 E N 0.195 120.358 120.200 -0.061 0.000 2.072 33 E HA -0.192 4.156 4.350 -0.003 0.000 0.191 33 E C 2.013 178.564 176.600 -0.081 0.000 0.985 33 E CA 1.017 57.382 56.400 -0.058 0.000 0.801 33 E CB 0.205 29.874 29.700 -0.052 0.000 0.750 33 E HN 0.402 nan 8.360 nan 0.000 0.452 34 E N 0.598 120.724 120.200 -0.125 0.000 2.152 34 E HA -0.137 4.211 4.350 -0.003 0.000 0.192 34 E C 2.193 178.693 176.600 -0.167 0.000 0.983 34 E CA 0.260 56.564 56.400 -0.160 0.000 0.818 34 E CB -0.311 29.251 29.700 -0.229 0.000 0.758 34 E HN 0.189 nan 8.360 nan 0.000 0.467 35 L N 1.640 122.759 121.223 -0.174 0.000 2.056 35 L HA -0.138 4.200 4.340 -0.003 0.000 0.207 35 L C 2.328 179.167 176.870 -0.052 0.000 1.078 35 L CA 1.925 56.694 54.840 -0.118 0.000 0.749 35 L CB -0.366 41.653 42.059 -0.066 0.000 0.901 35 L HN 0.067 nan 8.230 nan 0.000 0.433 36 E N -0.773 119.401 120.200 -0.043 0.000 2.070 36 E HA -0.268 4.081 4.350 -0.003 0.000 0.197 36 E C 2.033 178.616 176.600 -0.027 0.000 1.004 36 E CA 1.827 58.213 56.400 -0.024 0.000 0.805 36 E CB -0.090 29.598 29.700 -0.021 0.000 0.744 36 E HN 0.454 nan 8.360 nan 0.000 0.451 37 M N 0.047 119.621 119.600 -0.043 0.000 2.319 37 M HA -0.023 4.455 4.480 -0.003 0.000 0.265 37 M C 2.282 178.558 176.300 -0.040 0.000 1.068 37 M CA 1.083 56.360 55.300 -0.039 0.000 1.118 37 M CB -0.721 31.851 32.600 -0.047 0.000 1.395 37 M HN 0.225 nan 8.290 nan 0.000 0.435 38 A N 0.861 123.650 122.820 -0.051 0.000 1.854 38 A HA -0.074 4.244 4.320 -0.003 0.000 0.214 38 A C 2.255 179.824 177.584 -0.025 0.000 1.192 38 A CA 1.108 53.118 52.037 -0.046 0.000 0.611 38 A CB -0.841 18.123 19.000 -0.060 0.000 0.832 38 A HN 0.442 nan 8.150 nan 0.000 0.442 39 L N -0.428 120.788 121.223 -0.012 0.000 2.046 39 L HA -0.174 4.164 4.340 -0.003 0.000 0.208 39 L C 2.538 179.410 176.870 0.004 0.000 1.077 39 L CA 0.981 55.823 54.840 0.004 0.000 0.747 39 L CB -0.589 41.480 42.059 0.017 0.000 0.896 39 L HN 0.356 nan 8.230 nan 0.000 0.432 40 L N -0.396 120.826 121.223 -0.002 0.000 2.093 40 L HA -0.156 4.183 4.340 -0.003 0.000 0.208 40 L C 2.844 179.713 176.870 -0.002 0.000 1.085 40 L CA 1.080 55.920 54.840 0.000 0.000 0.755 40 L CB -0.713 41.344 42.059 -0.003 0.000 0.904 40 L HN 0.245 nan 8.230 nan 0.000 0.435 41 A N -0.005 122.810 122.820 -0.009 0.000 1.968 41 A HA -0.016 4.302 4.320 -0.003 0.000 0.217 41 A C 2.342 179.921 177.584 -0.008 0.000 1.169 41 A CA 1.295 53.326 52.037 -0.011 0.000 0.638 41 A CB -0.468 18.520 19.000 -0.019 0.000 0.812 41 A HN 0.368 nan 8.150 nan 0.000 0.446 42 A N -1.300 121.514 122.820 -0.010 0.000 2.235 42 A HA 0.164 4.482 4.320 -0.003 0.000 0.208 42 A C 0.659 178.251 177.584 0.014 0.000 1.172 42 A CA 0.968 53.000 52.037 -0.008 0.000 0.786 42 A CB -0.327 18.658 19.000 -0.025 0.000 0.804 42 A HN 0.487 nan 8.150 nan 0.000 0.479 43 D N -2.620 117.790 120.400 0.016 0.000 3.077 43 D HA -0.154 4.485 4.640 -0.003 0.000 0.212 43 D C 0.885 177.205 176.300 0.033 0.000 1.125 43 D CA 0.895 54.909 54.000 0.025 0.000 0.970 43 D CB -1.608 39.209 40.800 0.030 0.000 1.110 43 D HN 0.292 nan 8.370 nan 0.000 0.419 44 V N -0.176 119.759 119.914 0.034 0.000 2.688 44 V HA -0.026 4.092 4.120 -0.003 0.000 0.256 44 V C 1.590 177.704 176.094 0.032 0.000 1.084 44 V CA 2.021 64.347 62.300 0.042 0.000 1.103 44 V CB -0.602 31.248 31.823 0.045 0.000 0.688 44 V HN 0.685 nan 8.190 nan 0.000 0.480 45 G N -1.653 107.162 108.800 0.024 0.000 2.690 45 G HA2 -0.160 3.798 3.960 -0.003 0.000 0.686 45 G HA3 -0.160 3.798 3.960 -0.003 0.000 0.686 45 G C 0.023 174.934 174.900 0.018 0.000 1.277 45 G CA -0.178 44.934 45.100 0.021 0.000 0.799 45 G HN 0.093 nan 8.290 nan 0.000 0.613 46 L N 0.713 121.946 121.223 0.015 0.000 2.005 46 L HA -0.065 4.273 4.340 -0.003 0.000 0.207 46 L C 3.215 180.094 176.870 0.014 0.000 1.072 46 L CA 2.273 57.121 54.840 0.013 0.000 0.744 46 L CB -0.794 41.272 42.059 0.012 0.000 0.895 46 L HN 0.821 nan 8.230 nan 0.000 0.433 47 S N -0.095 115.614 115.700 0.015 0.000 2.365 47 S HA -0.284 4.184 4.470 -0.003 0.000 0.221 47 S C 2.088 176.698 174.600 0.018 0.000 1.037 47 S CA 1.757 59.966 58.200 0.016 0.000 1.060 47 S CB -0.236 62.973 63.200 0.016 0.000 0.974 47 S HN 0.448 nan 8.310 nan 0.000 0.427 48 A N 0.165 122.997 122.820 0.020 0.000 1.933 48 A HA -0.032 4.287 4.320 -0.003 0.000 0.218 48 A C 2.381 179.981 177.584 0.026 0.000 1.175 48 A CA 2.198 54.249 52.037 0.024 0.000 0.628 48 A CB -1.488 17.529 19.000 0.028 0.000 0.814 48 A HN 0.634 nan 8.150 nan 0.000 0.444 49 T N -0.497 114.071 114.554 0.024 0.000 2.746 49 T HA -0.154 4.194 4.350 -0.003 0.000 0.267 49 T C 1.856 176.568 174.700 0.020 0.000 1.039 49 T CA 1.464 63.578 62.100 0.023 0.000 1.142 49 T CB -0.203 68.675 68.868 0.017 0.000 0.866 49 T HN 0.696 nan 8.240 nan 0.000 0.444 50 E N 0.990 121.200 120.200 0.017 0.000 2.051 50 E HA -0.210 4.138 4.350 -0.003 0.000 0.192 50 E C 2.264 178.874 176.600 0.018 0.000 0.991 50 E CA 1.187 57.596 56.400 0.015 0.000 0.799 50 E CB -0.098 29.609 29.700 0.013 0.000 0.748 50 E HN 0.581 nan 8.360 nan 0.000 0.449 51 E N 0.450 120.661 120.200 0.019 0.000 2.048 51 E HA -0.248 4.100 4.350 -0.003 0.000 0.202 51 E C 2.226 178.841 176.600 0.024 0.000 1.021 51 E CA 1.919 58.332 56.400 0.021 0.000 0.825 51 E CB -0.240 29.473 29.700 0.021 0.000 0.756 51 E HN 0.355 nan 8.360 nan 0.000 0.454 52 I N 0.656 121.244 120.570 0.029 0.000 2.179 52 I HA -0.300 3.869 4.170 -0.003 0.000 0.242 52 I C 2.583 178.722 176.117 0.035 0.000 1.088 52 I CA 0.932 62.253 61.300 0.036 0.000 1.357 52 I CB -0.206 37.820 38.000 0.044 0.000 1.051 52 I HN 0.194 nan 8.210 nan 0.000 0.409 53 L N -0.105 121.137 121.223 0.031 0.000 2.141 53 L HA -0.227 4.111 4.340 -0.003 0.000 0.209 53 L C 2.650 179.535 176.870 0.025 0.000 1.094 53 L CA 1.284 56.141 54.840 0.029 0.000 0.763 53 L CB -0.514 41.557 42.059 0.020 0.000 0.908 53 L HN 0.298 nan 8.230 nan 0.000 0.437 54 Q N -0.119 119.694 119.800 0.021 0.000 2.030 54 Q HA -0.258 4.081 4.340 -0.003 0.000 0.204 54 Q C 2.119 178.131 176.000 0.020 0.000 0.986 54 Q CA 1.970 57.784 55.803 0.018 0.000 0.843 54 Q CB -0.102 28.646 28.738 0.016 0.000 0.904 54 Q HN 0.556 nan 8.270 nan 0.000 0.420 55 E N -0.274 119.940 120.200 0.022 0.000 2.152 55 E HA -0.115 4.234 4.350 -0.003 0.000 0.192 55 E C 2.068 178.683 176.600 0.026 0.000 0.983 55 E CA 1.006 57.419 56.400 0.022 0.000 0.818 55 E CB 0.134 29.847 29.700 0.022 0.000 0.758 55 E HN 0.118 nan 8.360 nan 0.000 0.467 56 V N 1.397 121.331 119.914 0.033 0.000 2.427 56 V HA -0.245 3.873 4.120 -0.003 0.000 0.248 56 V C 2.384 178.500 176.094 0.037 0.000 1.051 56 V CA 1.930 64.255 62.300 0.041 0.000 1.048 56 V CB -0.443 31.416 31.823 0.059 0.000 0.666 56 V HN 0.135 nan 8.190 nan 0.000 0.456 57 R N 1.025 121.544 120.500 0.031 0.000 2.096 57 R HA -0.087 4.251 4.340 -0.003 0.000 0.235 57 R C 2.105 178.417 176.300 0.020 0.000 1.127 57 R CA 1.875 57.990 56.100 0.025 0.000 0.968 57 R CB -0.662 29.650 30.300 0.020 0.000 0.861 57 R HN 0.435 nan 8.270 nan 0.000 0.440 58 A N -0.449 122.382 122.820 0.019 0.000 1.854 58 A HA -0.022 4.296 4.320 -0.003 0.000 0.214 58 A C 2.141 179.734 177.584 0.014 0.000 1.192 58 A CA 1.567 53.613 52.037 0.015 0.000 0.611 58 A CB -0.710 18.298 19.000 0.014 0.000 0.832 58 A HN 0.402 nan 8.150 nan 0.000 0.442 59 S N -0.377 115.333 115.700 0.016 0.000 2.537 59 S HA 0.206 4.674 4.470 -0.003 0.000 0.240 59 S C 1.245 175.853 174.600 0.013 0.000 0.981 59 S CA 0.631 58.839 58.200 0.013 0.000 0.948 59 S CB -0.835 62.373 63.200 0.013 0.000 0.759 59 S HN 1.544 nan 8.310 nan 0.000 0.531 60 G N 2.373 111.183 108.800 0.016 0.000 2.195 60 G HA2 -0.280 3.678 3.960 -0.003 0.000 0.256 60 G HA3 -0.280 3.678 3.960 -0.003 0.000 0.256 60 G C -0.251 174.658 174.900 0.015 0.000 0.817 60 G CA 0.142 45.251 45.100 0.017 0.000 1.235 60 G HN 0.466 nan 8.290 nan 0.000 0.358 61 R N 0.439 120.950 120.500 0.019 0.000 2.599 61 R HA 0.380 4.718 4.340 -0.003 0.000 0.295 61 R C 1.530 177.842 176.300 0.020 0.000 0.963 61 R CA -0.520 55.588 56.100 0.013 0.000 0.883 61 R CB 1.447 31.750 30.300 0.005 0.000 1.171 61 R HN 0.491 nan 8.270 nan 0.000 0.450 62 K N 0.577 120.985 120.400 0.013 0.000 2.057 62 K HA -0.106 4.213 4.320 -0.003 0.000 0.206 62 K C 0.321 176.933 176.600 0.020 0.000 1.050 62 K CA 1.417 57.716 56.287 0.020 0.000 0.935 62 K CB 0.010 32.517 32.500 0.012 0.000 0.715 62 K HN 0.514 nan 8.250 nan 0.000 0.439 63 D N 2.021 122.418 120.400 -0.005 0.000 2.671 63 D HA -0.006 4.632 4.640 -0.003 0.000 0.228 63 D C 0.820 177.092 176.300 -0.047 0.000 1.102 63 D CA -0.082 53.895 54.000 -0.037 0.000 1.044 63 D CB 0.157 40.922 40.800 -0.058 0.000 1.113 63 D HN 0.231 nan 8.370 nan 0.000 0.480 64 L N 0.210 121.442 121.223 0.016 0.000 2.043 64 L HA -0.227 4.111 4.340 -0.003 0.000 0.212 64 L C 2.702 179.508 176.870 -0.106 0.000 1.075 64 L CA 1.364 56.251 54.840 0.078 0.000 0.752 64 L CB -0.441 41.784 42.059 0.276 0.000 0.891 64 L HN 0.200 nan 8.230 nan 0.000 0.432 65 K N -0.288 119.845 120.400 -0.445 0.000 1.991 65 K HA -0.222 4.096 4.320 -0.003 0.000 0.212 65 K C 2.156 178.436 176.600 -0.533 0.000 1.049 65 K CA 1.520 57.163 56.287 -1.074 0.000 0.932 65 K CB -0.034 31.750 32.500 -1.194 0.000 0.717 65 K HN 0.172 nan 8.250 nan 0.000 0.441 66 E N -0.025 119.984 120.200 -0.318 0.000 2.204 66 E HA -0.119 4.229 4.350 -0.003 0.000 0.194 66 E C 1.708 178.233 176.600 -0.124 0.000 0.989 66 E CA 0.926 57.210 56.400 -0.194 0.000 0.824 66 E CB 0.022 29.638 29.700 -0.140 0.000 0.756 66 E HN 0.389 nan 8.360 nan 0.000 0.477 67 A N 0.374 123.136 122.820 -0.098 0.000 1.897 67 A HA -0.084 4.235 4.320 -0.003 0.000 0.215 67 A C 2.543 180.115 177.584 -0.021 0.000 1.181 67 A CA 1.087 53.099 52.037 -0.041 0.000 0.620 67 A CB -0.476 18.516 19.000 -0.013 0.000 0.821 67 A HN 0.129 nan 8.150 nan 0.000 0.443 68 V N 0.140 120.044 119.914 -0.017 0.000 2.307 68 V HA -0.241 3.877 4.120 -0.003 0.000 0.245 68 V C 2.511 178.610 176.094 0.009 0.000 1.045 68 V CA 2.352 64.672 62.300 0.033 0.000 1.024 68 V CB -0.651 31.248 31.823 0.127 0.000 0.651 68 V HN 0.637 nan 8.190 nan 0.000 0.449 69 K N 0.062 120.433 120.400 -0.048 0.000 2.044 69 K HA -0.256 4.062 4.320 -0.003 0.000 0.210 69 K C 2.146 178.734 176.600 -0.021 0.000 1.049 69 K CA 2.045 58.305 56.287 -0.045 0.000 0.927 69 K CB -0.178 32.258 32.500 -0.107 0.000 0.713 69 K HN 0.546 nan 8.250 nan 0.000 0.443 70 E N 0.095 120.277 120.200 -0.030 0.000 2.097 70 E HA -0.236 4.112 4.350 -0.003 0.000 0.196 70 E C 2.006 178.609 176.600 0.006 0.000 1.000 70 E CA 1.362 57.753 56.400 -0.015 0.000 0.804 70 E CB 0.038 29.726 29.700 -0.022 0.000 0.740 70 E HN 0.231 nan 8.360 nan 0.000 0.454 71 K N 0.585 120.994 120.400 0.014 0.000 2.044 71 K HA -0.078 4.240 4.320 -0.003 0.000 0.204 71 K C 2.205 178.831 176.600 0.042 0.000 1.049 71 K CA 0.533 56.836 56.287 0.027 0.000 0.945 71 K CB 0.025 32.543 32.500 0.030 0.000 0.724 71 K HN 0.060 nan 8.250 nan 0.000 0.440 72 L N 0.700 121.955 121.223 0.053 0.000 1.989 72 L HA -0.211 4.127 4.340 -0.003 0.000 0.211 72 L C 2.384 179.311 176.870 0.096 0.000 1.071 72 L CA 1.041 55.930 54.840 0.082 0.000 0.749 72 L CB -0.448 41.665 42.059 0.090 0.000 0.890 72 L HN 0.010 nan 8.230 nan 0.000 0.431 73 V N 0.231 120.188 119.914 0.072 0.000 2.453 73 V HA -0.271 3.847 4.120 -0.003 0.000 0.252 73 V C 2.543 178.673 176.094 0.060 0.000 1.068 73 V CA 2.013 64.352 62.300 0.066 0.000 1.070 73 V CB -1.256 30.582 31.823 0.025 0.000 0.664 73 V HN 0.627 nan 8.190 nan 0.000 0.461 74 G N -0.169 108.659 108.800 0.045 0.000 2.408 74 G HA2 -0.225 3.733 3.960 -0.003 0.000 0.217 74 G HA3 -0.225 3.733 3.960 -0.003 0.000 0.217 74 G C 1.493 176.416 174.900 0.039 0.000 1.150 74 G CA 1.074 46.196 45.100 0.036 0.000 0.776 74 G HN 0.464 nan 8.290 nan 0.000 0.542 75 M N 0.237 119.866 119.600 0.048 0.000 2.117 75 M HA 0.104 4.582 4.480 -0.003 0.000 0.262 75 M C 1.952 178.274 176.300 0.037 0.000 1.065 75 M CA 1.103 56.427 55.300 0.039 0.000 1.114 75 M CB -0.900 31.728 32.600 0.047 0.000 1.361 75 M HN 0.078 nan 8.290 nan 0.000 0.408 76 L N 0.624 121.892 121.223 0.075 0.000 2.718 76 L HA 0.139 4.478 4.340 -0.003 0.000 0.242 76 L C 0.089 177.029 176.870 0.117 0.000 1.203 76 L CA 0.045 54.947 54.840 0.104 0.000 1.011 76 L CB -0.418 41.786 42.059 0.242 0.000 1.250 76 L HN 0.171 nan 8.230 nan 0.000 0.437 77 E N 1.195 121.429 120.200 0.057 0.000 2.260 77 E HA 0.300 4.648 4.350 -0.003 0.000 0.266 77 E C -2.169 174.440 176.600 0.016 0.000 0.887 77 E CA -1.362 55.064 56.400 0.042 0.000 0.777 77 E CB 2.455 32.177 29.700 0.038 0.000 1.205 77 E HN -0.144 nan 8.360 nan 0.000 0.414 78 P HA 0.285 nan 4.420 nan 0.000 0.243 78 P C -0.782 176.520 177.300 0.005 0.000 1.672 78 P CA 0.096 63.194 63.100 -0.002 0.000 1.000 78 P CB 0.452 32.144 31.700 -0.015 0.000 1.562 79 D N 1.129 121.535 120.400 0.010 0.000 2.548 79 D HA -0.023 4.616 4.640 -0.003 0.000 0.214 79 D C 0.653 176.961 176.300 0.014 0.000 1.345 79 D CA -0.040 53.966 54.000 0.011 0.000 0.945 79 D CB 1.665 42.471 40.800 0.010 0.000 1.499 79 D HN -0.034 nan 8.370 nan 0.000 0.579 80 E N 3.870 124.078 120.200 0.014 0.000 2.299 80 E HA -0.140 4.209 4.350 -0.003 0.000 0.193 80 E C 1.461 178.072 176.600 0.020 0.000 0.998 80 E CA 0.276 56.686 56.400 0.016 0.000 0.851 80 E CB 0.162 29.871 29.700 0.015 0.000 0.795 80 E HN 0.309 nan 8.360 nan 0.000 0.492 81 R N 1.886 122.397 120.500 0.019 0.000 2.091 81 R HA -0.074 4.264 4.340 -0.003 0.000 0.238 81 R C 2.487 178.804 176.300 0.029 0.000 1.136 81 R CA 2.151 58.265 56.100 0.024 0.000 0.959 81 R CB -0.636 29.674 30.300 0.017 0.000 0.856 81 R HN 0.207 nan 8.270 nan 0.000 0.437 82 R N -0.498 120.015 120.500 0.022 0.000 2.081 82 R HA -0.053 4.285 4.340 -0.003 0.000 0.235 82 R C 2.029 178.346 176.300 0.028 0.000 1.131 82 R CA 1.467 57.581 56.100 0.022 0.000 0.960 82 R CB -0.382 29.924 30.300 0.010 0.000 0.856 82 R HN 0.352 nan 8.270 nan 0.000 0.436 83 A N -0.051 122.782 122.820 0.022 0.000 1.902 83 A HA -0.139 4.179 4.320 -0.003 0.000 0.217 83 A C 2.132 179.731 177.584 0.025 0.000 1.181 83 A CA 2.019 54.067 52.037 0.018 0.000 0.623 83 A CB -0.851 18.157 19.000 0.014 0.000 0.818 83 A HN 0.418 nan 8.150 nan 0.000 0.443 84 T N 0.628 115.203 114.554 0.034 0.000 2.684 84 T HA -0.139 4.209 4.350 -0.003 0.000 0.267 84 T C 1.794 176.540 174.700 0.077 0.000 1.036 84 T CA 1.671 63.798 62.100 0.045 0.000 1.148 84 T CB -0.414 68.484 68.868 0.050 0.000 0.863 84 T HN 0.378 nan 8.240 nan 0.000 0.436 85 L N 0.041 121.331 121.223 0.112 0.000 2.109 85 L HA -0.004 4.334 4.340 -0.003 0.000 0.207 85 L C 2.918 179.877 176.870 0.149 0.000 1.086 85 L CA 1.099 56.069 54.840 0.217 0.000 0.760 85 L CB -0.454 41.722 42.059 0.195 0.000 0.910 85 L HN 0.132 nan 8.230 nan 0.000 0.437 86 R N 1.029 121.573 120.500 0.074 0.000 2.082 86 R HA -0.227 4.111 4.340 -0.003 0.000 0.234 86 R C 2.292 178.589 176.300 -0.005 0.000 1.136 86 R CA 2.156 58.275 56.100 0.031 0.000 0.935 86 R CB -0.365 29.942 30.300 0.011 0.000 0.842 86 R HN 0.309 nan 8.270 nan 0.000 0.430 87 K N 0.754 121.148 120.400 -0.011 0.000 2.365 87 K HA -0.055 4.263 4.320 -0.003 0.000 0.199 87 K C 1.565 178.123 176.600 -0.070 0.000 1.045 87 K CA 1.241 57.507 56.287 -0.036 0.000 0.962 87 K CB -0.154 32.331 32.500 -0.024 0.000 0.759 87 K HN 0.166 nan 8.250 nan 0.000 0.469 88 L N 0.365 121.537 121.223 -0.085 0.000 2.599 88 L HA 0.195 4.534 4.340 -0.003 0.000 0.230 88 L C 0.877 177.518 176.870 -0.382 0.000 1.141 88 L CA 0.524 55.237 54.840 -0.212 0.000 0.877 88 L CB -0.284 41.660 42.059 -0.193 0.000 1.009 88 L HN 0.689 nan 8.230 nan 0.000 0.447 89 G N -0.715 107.948 108.800 -0.229 0.000 2.147 89 G HA2 -0.289 3.669 3.960 -0.003 0.000 0.244 89 G HA3 -0.289 3.669 3.960 -0.003 0.000 0.244 89 G C 0.105 174.895 174.900 -0.183 0.000 1.005 89 G CA -0.288 44.694 45.100 -0.198 0.000 0.713 89 G HN 0.097 nan 8.290 nan 0.000 0.515 94 K N 1.210 121.605 120.400 -0.009 0.000 2.551 94 K HA 0.530 4.848 4.320 -0.003 0.000 0.269 94 K C -2.061 174.533 176.600 -0.011 0.000 0.949 94 K CA -1.396 54.884 56.287 -0.013 0.000 0.849 94 K CB 2.067 34.555 32.500 -0.019 0.000 1.411 94 K HN 0.303 nan 8.250 nan 0.000 0.432 95 P HA 0.212 nan 4.420 nan 0.000 0.198 95 P C -1.273 176.029 177.300 0.005 0.000 1.161 95 P CA 0.145 63.242 63.100 -0.004 0.000 0.883 95 P CB 0.306 32.007 31.700 0.002 0.000 0.725 96 K N -0.202 120.208 120.400 0.017 0.000 6.365 96 K HA -0.026 4.292 4.320 -0.003 0.000 0.786 96 K C -2.485 174.150 176.600 0.058 0.000 2.401 96 K CA -0.383 55.922 56.287 0.031 0.000 1.752 96 K CB -1.977 30.537 32.500 0.023 0.000 2.498 96 K HN 0.248 nan 8.250 nan 0.000 0.213 97 P HA 0.076 nan 4.420 nan 0.000 0.269 97 P C -0.456 176.968 177.300 0.205 0.000 1.209 97 P CA -0.629 62.572 63.100 0.168 0.000 0.776 97 P CB 0.544 32.323 31.700 0.132 0.000 0.876 98 V N 3.190 123.266 119.914 0.270 0.000 2.446 98 V HA 0.047 4.165 4.120 -0.003 0.000 0.276 98 V C 0.782 177.169 176.094 0.488 0.000 1.030 98 V CA 0.252 62.692 62.300 0.234 0.000 1.033 98 V CB -0.178 31.616 31.823 -0.048 0.000 0.993 98 V HN 0.473 nan 8.190 nan 0.000 0.477 99 E N 6.069 126.479 120.200 0.350 0.000 2.134 99 E HA 0.390 4.738 4.350 -0.003 0.000 0.278 99 E C -2.366 174.417 176.600 0.305 0.000 0.959 99 E CA -1.764 54.839 56.400 0.339 0.000 0.783 99 E CB 1.954 31.774 29.700 0.201 0.000 1.095 99 E HN 0.497 nan 8.360 nan 0.000 0.399 100 P HA 0.130 nan 4.420 nan 0.000 0.271 100 P C 0.384 177.720 177.300 0.059 0.000 1.218 100 P CA -0.165 63.030 63.100 0.158 0.000 0.780 100 P CB 0.880 32.529 31.700 -0.084 0.000 0.901 101 K N 0.488 120.919 120.400 0.050 0.000 2.283 101 K HA 0.076 4.394 4.320 -0.003 0.000 0.202 101 K C 1.245 177.831 176.600 -0.022 0.000 1.048 101 K CA 0.968 57.270 56.287 0.025 0.000 0.948 101 K CB -0.096 32.426 32.500 0.037 0.000 0.742 101 K HN 0.653 nan 8.250 nan 0.000 0.458 102 G N -0.664 108.093 108.800 -0.072 0.000 3.058 102 G HA2 0.236 4.195 3.960 -0.003 0.000 0.282 102 G HA3 0.236 4.195 3.960 -0.003 0.000 0.282 102 G C -0.210 174.597 174.900 -0.154 0.000 1.248 102 G CA -0.602 44.441 45.100 -0.096 0.000 0.822 102 G HN -0.090 nan 8.290 nan 0.000 0.579 103 R N -1.485 118.919 120.500 -0.161 0.000 2.237 103 R HA 0.236 4.574 4.340 -0.003 0.000 0.195 103 R C -0.039 176.092 176.300 -0.281 0.000 0.956 103 R CA 0.280 56.259 56.100 -0.202 0.000 1.029 103 R CB 0.571 30.789 30.300 -0.136 0.000 0.972 103 R HN 0.168 nan 8.270 nan 0.000 0.493 104 V N 2.154 121.914 119.914 -0.257 0.000 2.347 104 V HA 0.255 4.373 4.120 -0.003 0.000 0.280 104 V C -0.194 175.693 176.094 -0.346 0.000 1.021 104 V CA -0.683 61.451 62.300 -0.277 0.000 0.847 104 V CB 1.911 33.631 31.823 -0.171 0.000 0.990 104 V HN -0.174 nan 8.190 nan 0.000 0.444 105 V N 6.436 126.070 119.914 -0.467 0.000 2.347 105 V HA 0.412 4.530 4.120 -0.003 0.000 0.280 105 V C -0.251 175.702 176.094 -0.236 0.000 1.021 105 V CA -0.505 61.501 62.300 -0.490 0.000 0.847 105 V CB 1.546 32.944 31.823 -0.708 0.000 0.990 105 V HN 0.699 nan 8.190 nan 0.000 0.444 106 L N 7.130 128.245 121.223 -0.179 0.000 2.264 106 L HA 0.611 4.949 4.340 -0.003 0.000 0.289 106 L C -0.351 176.520 176.870 0.002 0.000 1.044 106 L CA 0.251 55.059 54.840 -0.053 0.000 0.807 106 L CB 1.505 43.549 42.059 -0.026 0.000 1.192 106 L HN 0.438 nan 8.230 nan 0.000 0.425 107 V N 6.420 126.360 119.914 0.043 0.000 2.370 107 V HA 0.616 4.734 4.120 -0.003 0.000 0.283 107 V C -0.090 176.023 176.094 0.032 0.000 1.023 107 V CA -0.322 62.020 62.300 0.071 0.000 0.857 107 V CB 1.394 33.259 31.823 0.069 0.000 0.985 107 V HN 0.688 nan 8.190 nan 0.000 0.443 108 V N 2.191 122.105 119.914 -0.000 0.000 3.102 108 V HA 1.168 5.286 4.120 -0.003 0.000 0.312 108 V C -0.007 175.890 176.094 -0.328 0.000 1.135 108 V CA -0.017 62.228 62.300 -0.092 0.000 1.022 108 V CB 1.720 33.544 31.823 0.002 0.000 1.056 108 V HN 1.447 nan 8.190 nan 0.000 0.436 109 G N 0.152 108.593 108.800 -0.598 0.000 2.361 109 G HA2 0.542 4.500 3.960 -0.003 0.000 0.305 109 G HA3 0.542 4.500 3.960 -0.003 0.000 0.305 109 G C -0.703 174.013 174.900 -0.306 0.000 1.367 109 G CA 0.183 44.852 45.100 -0.718 0.000 0.951 109 G HN 2.133 nan 8.290 nan 0.000 0.615 110 V N -1.153 118.682 119.914 -0.133 0.000 3.751 110 V HA 0.652 4.771 4.120 -0.003 0.000 0.274 110 V C 0.640 176.768 176.094 0.058 0.000 0.960 110 V CA -0.434 61.921 62.300 0.092 0.000 0.960 110 V CB 0.407 32.338 31.823 0.179 0.000 1.244 110 V HN 0.773 nan 8.190 nan 0.000 0.417 111 N N 0.359 119.110 118.700 0.085 0.000 2.488 111 N HA 0.540 5.278 4.740 -0.003 0.000 0.274 111 N C 0.825 176.368 175.510 0.055 0.000 1.111 111 N CA 0.691 53.786 53.050 0.075 0.000 0.974 111 N CB 1.007 39.548 38.487 0.091 0.000 1.089 111 N HN 1.417 nan 8.380 nan 0.000 0.465 112 G N 0.090 108.919 108.800 0.047 0.000 2.155 112 G HA2 -0.313 3.646 3.960 -0.003 0.000 0.257 112 G HA3 -0.313 3.646 3.960 -0.003 0.000 0.257 112 G C 0.830 175.743 174.900 0.021 0.000 0.983 112 G CA 0.607 45.729 45.100 0.038 0.000 0.676 112 G HN 0.634 nan 8.290 nan 0.000 0.528 113 V N -2.872 117.046 119.914 0.007 0.000 2.809 113 V HA 0.501 4.620 4.120 -0.003 0.000 0.256 113 V C 1.958 178.038 176.094 -0.024 0.000 1.080 113 V CA 1.740 64.032 62.300 -0.013 0.000 1.102 113 V CB -0.197 31.604 31.823 -0.037 0.000 0.705 113 V HN 2.233 nan 8.190 nan 0.000 0.475 114 G N -0.017 108.769 108.800 -0.023 0.000 2.151 114 G HA2 -0.177 3.782 3.960 -0.003 0.000 0.140 114 G HA3 -0.177 3.782 3.960 -0.003 0.000 0.140 114 G C 0.526 175.382 174.900 -0.072 0.000 1.020 114 G CA 0.205 45.281 45.100 -0.040 0.000 0.688 114 G HN 0.460 nan 8.290 nan 0.000 0.500 115 K N -0.163 120.201 120.400 -0.061 0.000 2.026 115 K HA -0.047 4.271 4.320 -0.003 0.000 0.208 115 K C 2.507 179.035 176.600 -0.120 0.000 1.048 115 K CA 1.848 58.089 56.287 -0.078 0.000 0.929 115 K CB -0.246 32.225 32.500 -0.049 0.000 0.713 115 K HN 0.298 nan 8.250 nan 0.000 0.439 116 T N 0.753 115.255 114.554 -0.087 0.000 2.777 116 T HA -0.095 4.253 4.350 -0.003 0.000 0.266 116 T C 1.958 176.525 174.700 -0.221 0.000 1.040 116 T CA 1.687 63.722 62.100 -0.108 0.000 1.141 116 T CB -0.312 68.570 68.868 0.023 0.000 0.868 116 T HN 0.265 nan 8.240 nan 0.000 0.444 117 T N 1.733 116.189 114.554 -0.164 0.000 2.788 117 T HA -0.097 4.251 4.350 -0.003 0.000 0.268 117 T C 2.245 176.676 174.700 -0.449 0.000 1.044 117 T CA 1.474 63.393 62.100 -0.301 0.000 1.139 117 T CB -0.587 68.224 68.868 -0.095 0.000 0.867 117 T HN 0.369 nan 8.240 nan 0.000 0.454 118 T N 1.933 116.292 114.554 -0.324 0.000 2.777 118 T HA 0.095 4.444 4.350 -0.003 0.000 0.266 118 T C 1.985 176.413 174.700 -0.453 0.000 1.040 118 T CA 0.695 62.593 62.100 -0.336 0.000 1.141 118 T CB -0.367 68.367 68.868 -0.223 0.000 0.868 118 T HN 0.303 nan 8.240 nan 0.000 0.444 119 I N 1.440 121.717 120.570 -0.489 0.000 2.208 119 I HA -0.220 3.948 4.170 -0.003 0.000 0.245 119 I C 2.832 178.444 176.117 -0.842 0.000 1.097 119 I CA 1.153 62.028 61.300 -0.708 0.000 1.363 119 I CB -0.399 37.186 38.000 -0.692 0.000 1.051 119 I HN 0.191 nan 8.210 nan 0.000 0.413 120 A N 0.590 122.934 122.820 -0.793 0.000 1.933 120 A HA -0.228 4.090 4.320 -0.003 0.000 0.218 120 A C 2.306 179.644 177.584 -0.411 0.000 1.175 120 A CA 1.638 53.302 52.037 -0.622 0.000 0.628 120 A CB -0.424 17.826 19.000 -1.249 0.000 0.814 120 A HN 0.340 nan 8.150 nan 0.000 0.444 121 K N -0.503 119.601 120.400 -0.494 0.000 2.097 121 K HA -0.002 4.316 4.320 -0.003 0.000 0.205 121 K C 1.824 178.246 176.600 -0.297 0.000 1.050 121 K CA 1.215 57.288 56.287 -0.356 0.000 0.938 121 K CB -0.347 31.932 32.500 -0.368 0.000 0.718 121 K HN 0.459 nan 8.250 nan 0.000 0.442 122 L N 0.117 121.085 121.223 -0.426 0.000 2.056 122 L HA -0.119 4.219 4.340 -0.003 0.000 0.207 122 L C 2.581 179.457 176.870 0.009 0.000 1.078 122 L CA 1.438 56.040 54.840 -0.398 0.000 0.749 122 L CB -0.863 40.673 42.059 -0.872 0.000 0.901 122 L HN 0.324 nan 8.230 nan 0.000 0.433 123 G N -0.071 108.771 108.800 0.070 0.000 2.440 123 G HA2 -0.349 3.609 3.960 -0.003 0.000 0.218 123 G HA3 -0.349 3.609 3.960 -0.003 0.000 0.218 123 G C 1.694 176.738 174.900 0.239 0.000 1.154 123 G CA 0.994 46.333 45.100 0.398 0.000 0.767 123 G HN 0.196 nan 8.290 nan 0.000 0.552 124 R N -0.206 120.371 120.500 0.128 0.000 2.096 124 R HA -0.100 4.239 4.340 -0.003 0.000 0.235 124 R C 2.165 178.502 176.300 0.062 0.000 1.127 124 R CA 1.516 57.661 56.100 0.075 0.000 0.968 124 R CB -1.190 29.124 30.300 0.023 0.000 0.861 124 R HN 0.464 nan 8.270 nan 0.000 0.440 125 Y N -0.466 119.768 120.300 -0.110 0.000 2.163 125 Y HA -0.223 4.325 4.550 -0.003 0.000 0.288 125 Y C 1.384 177.159 175.900 -0.209 0.000 1.136 125 Y CA 1.979 59.947 58.100 -0.221 0.000 1.147 125 Y CB -0.298 37.910 38.460 -0.421 0.000 0.987 125 Y HN 0.111 nan 8.280 nan 0.000 0.509 126 Y N 0.776 121.213 120.300 0.228 0.000 2.337 126 Y HA -0.187 4.361 4.550 -0.003 0.000 0.293 126 Y C 2.701 178.645 175.900 0.073 0.000 1.123 126 Y CA 1.365 59.573 58.100 0.181 0.000 1.201 126 Y CB -0.791 37.877 38.460 0.348 0.000 1.011 126 Y HN 0.350 nan 8.280 nan 0.000 0.545 127 Q N 0.126 120.043 119.800 0.195 0.000 2.170 127 Q HA -0.204 4.134 4.340 -0.003 0.000 0.203 127 Q C 1.292 177.305 176.000 0.022 0.000 0.976 127 Q CA 1.745 57.600 55.803 0.086 0.000 0.858 127 Q CB -0.452 28.327 28.738 0.068 0.000 0.907 127 Q HN 0.289 nan 8.270 nan 0.000 0.433 128 N N 0.831 119.518 118.700 -0.022 0.000 2.381 128 N HA -0.030 4.708 4.740 -0.003 0.000 0.182 128 N C 1.296 176.750 175.510 -0.094 0.000 1.025 128 N CA 0.890 53.896 53.050 -0.074 0.000 0.888 128 N CB 0.018 38.432 38.487 -0.123 0.000 0.965 128 N HN 0.357 nan 8.380 nan 0.000 0.438 129 L N -1.044 120.125 121.223 -0.090 0.000 2.628 129 L HA 0.258 4.596 4.340 -0.003 0.000 0.229 129 L C 1.130 178.007 176.870 0.012 0.000 1.137 129 L CA 0.079 54.888 54.840 -0.051 0.000 0.909 129 L CB -0.083 41.949 42.059 -0.045 0.000 1.137 129 L HN 0.135 nan 8.230 nan 0.000 0.470 130 G N -0.204 108.603 108.800 0.013 0.000 2.157 130 G HA2 -0.219 3.740 3.960 -0.003 0.000 0.248 130 G HA3 -0.219 3.740 3.960 -0.003 0.000 0.248 130 G C 0.246 175.147 174.900 0.001 0.000 0.979 130 G CA -0.240 44.861 45.100 0.002 0.000 0.650 130 G HN 0.191 nan 8.290 nan 0.000 0.529 131 K N 0.528 120.956 120.400 0.047 0.000 2.202 131 K HA 0.385 4.703 4.320 -0.003 0.000 0.264 131 K C 0.460 177.023 176.600 -0.062 0.000 1.010 131 K CA -0.226 56.071 56.287 0.016 0.000 0.940 131 K CB 0.832 33.390 32.500 0.096 0.000 0.983 131 K HN 0.325 nan 8.250 nan 0.000 0.475 132 K N 1.404 121.686 120.400 -0.197 0.000 2.267 132 K HA 0.275 4.593 4.320 -0.003 0.000 0.282 132 K C -0.499 175.970 176.600 -0.218 0.000 1.078 132 K CA -0.452 55.556 56.287 -0.465 0.000 0.903 132 K CB 0.927 32.821 32.500 -1.010 0.000 1.111 132 K HN 0.173 nan 8.250 nan 0.000 0.475 133 V N 4.591 124.511 119.914 0.010 0.000 2.555 133 V HA 0.454 4.572 4.120 -0.003 0.000 0.302 133 V C -0.348 175.881 176.094 0.224 0.000 1.038 133 V CA -0.874 61.532 62.300 0.177 0.000 0.887 133 V CB 1.665 33.617 31.823 0.214 0.000 0.991 133 V HN 0.779 nan 8.190 nan 0.000 0.434 134 M N 3.966 123.668 119.600 0.170 0.000 2.530 134 M HA 0.696 5.175 4.480 -0.003 0.000 0.307 134 M C -1.940 174.472 176.300 0.186 0.000 1.161 134 M CA -0.410 54.895 55.300 0.009 0.000 0.903 134 M CB 2.129 34.675 32.600 -0.089 0.000 1.711 134 M HN 0.491 nan 8.290 nan 0.000 0.451 135 F N 1.803 121.822 119.950 0.114 0.000 2.480 135 F HA 0.503 5.027 4.527 -0.004 0.000 0.329 135 F C -0.099 175.739 175.800 0.063 0.000 1.091 135 F CA -1.749 56.325 58.000 0.124 0.000 0.972 135 F CB 1.418 40.496 39.000 0.131 0.000 1.150 135 F HN 0.494 nan 8.300 nan 0.000 0.467 136 C N 3.146 122.606 119.300 0.266 0.000 2.264 136 C HA 0.793 5.252 4.460 -0.003 0.000 0.324 136 C C 0.520 175.590 174.990 0.134 0.000 1.267 136 C CA -0.578 58.529 59.018 0.149 0.000 1.618 136 C CB -0.747 27.047 27.740 0.090 0.000 2.278 136 C HN 0.891 nan 8.230 nan 0.000 0.499 137 A N 4.633 127.528 122.820 0.124 0.000 3.063 137 A HA 0.441 4.760 4.320 -0.003 0.000 0.263 137 A C 1.384 179.017 177.584 0.082 0.000 1.736 137 A CA 0.410 52.509 52.037 0.103 0.000 1.408 137 A CB -0.583 18.483 19.000 0.110 0.000 1.108 137 A HN 1.339 nan 8.150 nan 0.000 0.621 138 G N 0.033 108.877 108.800 0.074 0.000 2.848 138 G HA2 -0.020 3.938 3.960 -0.003 0.000 0.208 138 G HA3 -0.020 3.938 3.960 -0.003 0.000 0.208 138 G C 0.398 175.346 174.900 0.080 0.000 1.152 138 G CA 0.276 45.419 45.100 0.072 0.000 0.789 138 G HN 0.597 nan 8.290 nan 0.000 0.531 139 D N 1.357 121.807 120.400 0.083 0.000 2.470 139 D HA 0.126 4.764 4.640 -0.003 0.000 0.226 139 D C 1.594 177.959 176.300 0.109 0.000 1.196 139 D CA 0.008 54.071 54.000 0.106 0.000 0.979 139 D CB 0.360 41.221 40.800 0.101 0.000 1.059 139 D HN 0.128 nan 8.370 nan 0.000 0.515 140 T N 0.149 114.778 114.554 0.125 0.000 3.163 140 T HA 0.055 4.404 4.350 -0.003 0.000 0.252 140 T C 1.229 176.024 174.700 0.159 0.000 1.056 140 T CA -0.435 61.732 62.100 0.111 0.000 0.947 140 T CB -0.356 68.570 68.868 0.096 0.000 1.016 140 T HN 0.249 nan 8.240 nan 0.000 0.554 141 F N 1.690 121.657 119.950 0.028 0.000 2.315 141 F HA 0.470 4.997 4.527 0.001 0.000 0.284 141 F C 0.979 176.793 175.800 0.024 0.000 1.049 141 F CA -0.587 57.428 58.000 0.026 0.000 1.323 141 F CB 0.138 39.155 39.000 0.028 0.000 1.113 141 F HN -0.056 nan 8.300 nan 0.000 0.544 142 R N 1.540 121.973 120.500 -0.112 0.000 2.490 142 R HA 0.431 4.769 4.340 -0.003 0.000 0.280 142 R C -0.292 175.900 176.300 -0.180 0.000 1.077 142 R CA 0.058 56.009 56.100 -0.248 0.000 1.065 142 R CB 0.829 31.136 30.300 0.012 0.000 1.003 142 R HN 0.277 nan 8.270 nan 0.000 0.470 143 A N 3.092 125.790 122.820 -0.203 0.000 2.584 143 A HA 0.215 4.533 4.320 -0.003 0.000 0.239 143 A C 1.211 178.758 177.584 -0.061 0.000 1.043 143 A CA 0.970 52.935 52.037 -0.120 0.000 0.756 143 A CB -0.289 18.648 19.000 -0.105 0.000 0.963 143 A HN 1.222 nan 8.150 nan 0.000 0.511 144 A N 1.722 124.517 122.820 -0.041 0.000 2.910 144 A HA -0.160 4.159 4.320 -0.003 0.000 0.267 144 A C 2.144 179.731 177.584 0.004 0.000 1.310 144 A CA 2.064 54.092 52.037 -0.016 0.000 0.934 144 A CB -1.994 16.995 19.000 -0.018 0.000 1.057 144 A HN 2.474 nan 8.150 nan 0.000 0.742 145 G N -1.081 107.722 108.800 0.005 0.000 2.442 145 G HA2 0.069 4.028 3.960 -0.003 0.000 0.219 145 G HA3 0.069 4.028 3.960 -0.003 0.000 0.219 145 G C 1.506 176.438 174.900 0.053 0.000 1.141 145 G CA 1.584 46.705 45.100 0.036 0.000 0.763 145 G HN 1.546 nan 8.290 nan 0.000 0.554 146 G N -0.425 108.403 108.800 0.047 0.000 2.490 146 G HA2 0.015 3.973 3.960 -0.003 0.000 0.211 146 G HA3 0.015 3.973 3.960 -0.003 0.000 0.211 146 G C 1.777 176.715 174.900 0.063 0.000 1.159 146 G CA 1.325 46.461 45.100 0.061 0.000 0.819 146 G HN 0.320 nan 8.290 nan 0.000 0.539 147 T N 0.742 115.320 114.554 0.040 0.000 2.737 147 T HA -0.216 4.132 4.350 -0.003 0.000 0.269 147 T C 2.233 176.952 174.700 0.032 0.000 1.040 147 T CA 1.738 63.856 62.100 0.030 0.000 1.142 147 T CB -0.224 68.648 68.868 0.006 0.000 0.861 147 T HN 0.403 nan 8.240 nan 0.000 0.456 148 Q N -0.049 119.775 119.800 0.039 0.000 2.061 148 Q HA -0.147 4.192 4.340 -0.003 0.000 0.204 148 Q C 2.279 178.358 176.000 0.132 0.000 0.984 148 Q CA 1.379 57.209 55.803 0.045 0.000 0.846 148 Q CB -0.262 28.521 28.738 0.075 0.000 0.902 148 Q HN 0.376 nan 8.270 nan 0.000 0.421 149 L N 0.122 121.456 121.223 0.184 0.000 2.093 149 L HA -0.101 4.238 4.340 -0.003 0.000 0.208 149 L C 2.353 179.399 176.870 0.294 0.000 1.085 149 L CA 1.802 56.803 54.840 0.269 0.000 0.755 149 L CB -0.769 41.386 42.059 0.160 0.000 0.904 149 L HN 0.148 nan 8.230 nan 0.000 0.435 150 S N -0.814 114.996 115.700 0.184 0.000 2.365 150 S HA -0.207 4.262 4.470 -0.003 0.000 0.225 150 S C 1.932 176.604 174.600 0.120 0.000 1.039 150 S CA 1.422 59.709 58.200 0.146 0.000 1.033 150 S CB -0.227 63.023 63.200 0.083 0.000 0.887 150 S HN 0.504 nan 8.310 nan 0.000 0.447 151 E N 0.048 120.275 120.200 0.046 0.000 2.077 151 E HA -0.138 4.210 4.350 -0.003 0.000 0.193 151 E C 1.719 178.311 176.600 -0.012 0.000 0.989 151 E CA 1.029 57.395 56.400 -0.056 0.000 0.800 151 E CB -0.432 29.148 29.700 -0.201 0.000 0.746 151 E HN 0.738 nan 8.360 nan 0.000 0.452 152 W N 0.773 122.134 121.300 0.100 0.000 2.381 152 W HA -0.082 4.577 4.660 -0.000 0.000 0.301 152 W C 2.466 179.106 176.519 0.201 0.000 1.205 152 W CA 0.956 58.386 57.345 0.141 0.000 1.285 152 W CB -0.561 28.985 29.460 0.144 0.000 1.133 152 W HN 0.175 nan 8.180 nan 0.000 0.521 153 G N 0.474 109.556 108.800 0.469 0.000 2.446 153 G HA2 -0.279 3.680 3.960 -0.003 0.000 0.217 153 G HA3 -0.279 3.680 3.960 -0.003 0.000 0.217 153 G C 1.484 176.479 174.900 0.157 0.000 1.168 153 G CA 1.078 46.346 45.100 0.281 0.000 0.771 153 G HN 0.147 nan 8.290 nan 0.000 0.551 154 K N 0.076 120.555 120.400 0.133 0.000 2.032 154 K HA -0.090 4.228 4.320 -0.003 0.000 0.209 154 K C 2.811 179.462 176.600 0.085 0.000 1.048 154 K CA 1.166 57.500 56.287 0.079 0.000 0.927 154 K CB -0.174 32.353 32.500 0.044 0.000 0.712 154 K HN 0.223 nan 8.250 nan 0.000 0.441 155 R N 0.449 121.021 120.500 0.120 0.000 2.073 155 R HA -0.070 4.268 4.340 -0.003 0.000 0.234 155 R C 2.148 178.537 176.300 0.148 0.000 1.134 155 R CA 1.174 57.351 56.100 0.129 0.000 0.952 155 R CB -0.227 30.180 30.300 0.179 0.000 0.850 155 R HN 0.158 nan 8.270 nan 0.000 0.433 156 L N 0.417 121.753 121.223 0.189 0.000 2.591 156 L HA 0.146 4.484 4.340 -0.003 0.000 0.228 156 L C 0.135 177.050 176.870 0.074 0.000 1.133 156 L CA -0.117 54.811 54.840 0.146 0.000 0.880 156 L CB 0.170 42.345 42.059 0.192 0.000 1.033 156 L HN 0.075 nan 8.230 nan 0.000 0.450 157 S N 0.650 116.387 115.700 0.063 0.000 3.682 157 S HA -0.159 4.310 4.470 -0.003 0.000 0.354 157 S C 0.099 174.700 174.600 0.002 0.000 1.034 157 S CA 0.449 58.668 58.200 0.033 0.000 1.084 157 S CB -1.788 61.431 63.200 0.032 0.000 0.903 157 S HN 0.333 nan 8.310 nan 0.000 0.470 158 I N 2.565 123.107 120.570 -0.046 0.000 2.354 158 I HA 0.339 4.507 4.170 -0.003 0.000 0.292 158 I C -1.914 174.119 176.117 -0.140 0.000 0.989 158 I CA -2.453 58.745 61.300 -0.171 0.000 1.188 158 I CB 1.557 39.242 38.000 -0.524 0.000 1.342 158 I HN -0.061 nan 8.210 nan 0.000 0.457 159 P HA 0.077 nan 4.420 nan 0.000 0.268 159 P C -0.821 176.433 177.300 -0.077 0.000 1.204 159 P CA -0.015 63.037 63.100 -0.080 0.000 0.768 159 P CB 1.110 32.731 31.700 -0.132 0.000 0.842 160 V N 4.917 124.834 119.914 0.007 0.000 2.444 160 V HA 0.246 4.364 4.120 -0.003 0.000 0.294 160 V C 0.308 176.441 176.094 0.063 0.000 1.022 160 V CA -0.755 61.603 62.300 0.098 0.000 0.850 160 V CB 1.741 33.670 31.823 0.176 0.000 0.992 160 V HN 0.370 nan 8.190 nan 0.000 0.426 161 I N 5.875 126.486 120.570 0.069 0.000 2.312 161 I HA 0.460 4.628 4.170 -0.003 0.000 0.291 161 I C 0.193 176.350 176.117 0.066 0.000 1.031 161 I CA 0.057 61.382 61.300 0.043 0.000 1.293 161 I CB 0.803 38.814 38.000 0.018 0.000 1.403 161 I HN 0.895 nan 8.210 nan 0.000 0.484 162 Q N 4.965 124.798 119.800 0.054 0.000 2.501 162 Q HA 0.880 5.218 4.340 -0.003 0.000 0.288 162 Q C -0.986 175.041 176.000 0.045 0.000 1.051 162 Q CA -1.060 54.778 55.803 0.058 0.000 0.788 162 Q CB 2.736 31.513 28.738 0.065 0.000 1.469 162 Q HN 0.602 nan 8.270 nan 0.000 0.416 163 G N 0.473 109.300 108.800 0.045 0.000 2.798 163 G HA2 0.704 4.662 3.960 -0.003 0.000 0.286 163 G HA3 0.704 4.662 3.960 -0.003 0.000 0.286 163 G C -2.916 172.004 174.900 0.034 0.000 1.389 163 G CA -1.518 43.604 45.100 0.037 0.000 0.894 163 G HN 0.496 nan 8.290 nan 0.000 0.488 164 P HA 0.180 nan 4.420 nan 0.000 0.272 164 P C -0.108 177.207 177.300 0.025 0.000 1.230 164 P CA -0.383 62.730 63.100 0.021 0.000 0.788 164 P CB 0.683 32.393 31.700 0.017 0.000 0.949 165 E N 0.581 120.789 120.200 0.015 0.000 2.452 165 E HA 0.157 4.505 4.350 -0.003 0.000 0.261 165 E C 1.010 177.628 176.600 0.028 0.000 0.987 165 E CA 1.144 57.552 56.400 0.013 0.000 0.926 165 E CB -0.287 29.400 29.700 -0.023 0.000 0.934 165 E HN 0.764 nan 8.360 nan 0.000 0.452 166 G N 3.079 111.913 108.800 0.057 0.000 2.232 166 G HA2 -0.286 3.672 3.960 -0.003 0.000 0.226 166 G HA3 -0.286 3.672 3.960 -0.003 0.000 0.226 166 G C 0.494 175.432 174.900 0.063 0.000 0.996 166 G CA 0.321 45.464 45.100 0.072 0.000 0.626 166 G HN 0.723 nan 8.290 nan 0.000 0.509 167 T N 0.759 115.345 114.554 0.054 0.000 2.932 167 T HA 0.365 4.713 4.350 -0.003 0.000 0.312 167 T C 0.307 175.039 174.700 0.052 0.000 1.071 167 T CA 0.761 62.889 62.100 0.047 0.000 1.128 167 T CB 0.894 69.788 68.868 0.042 0.000 0.984 167 T HN 0.366 nan 8.240 nan 0.000 0.549 168 D N 4.839 125.264 120.400 0.040 0.000 2.412 168 D HA 0.156 4.795 4.640 -0.003 0.000 0.257 168 D C -1.093 175.234 176.300 0.045 0.000 1.217 168 D CA -2.054 51.967 54.000 0.036 0.000 0.897 168 D CB 1.251 42.062 40.800 0.019 0.000 1.132 168 D HN 0.337 nan 8.370 nan 0.000 0.493 169 P HA -0.119 nan 4.420 nan 0.000 0.221 169 P C 0.990 178.323 177.300 0.056 0.000 1.150 169 P CA 0.894 64.028 63.100 0.057 0.000 0.800 169 P CB 0.131 31.867 31.700 0.060 0.000 0.787 170 A N 1.028 123.875 122.820 0.044 0.000 1.858 170 A HA -0.088 4.230 4.320 -0.003 0.000 0.216 170 A C 2.528 180.155 177.584 0.072 0.000 1.190 170 A CA 2.349 54.414 52.037 0.047 0.000 0.617 170 A CB -1.619 17.393 19.000 0.020 0.000 0.827 170 A HN 0.216 nan 8.150 nan 0.000 0.443 171 A N -0.685 122.163 122.820 0.048 0.000 1.908 171 A HA -0.101 4.217 4.320 -0.003 0.000 0.218 171 A C 2.169 179.830 177.584 0.128 0.000 1.181 171 A CA 1.893 53.967 52.037 0.061 0.000 0.627 171 A CB -0.642 18.372 19.000 0.023 0.000 0.818 171 A HN 0.663 nan 8.150 nan 0.000 0.445 172 L N -0.443 120.835 121.223 0.092 0.000 2.027 172 L HA -0.015 4.323 4.340 -0.003 0.000 0.206 172 L C 2.750 179.672 176.870 0.086 0.000 1.074 172 L CA 2.103 56.993 54.840 0.084 0.000 0.745 172 L CB -0.821 41.278 42.059 0.067 0.000 0.898 172 L HN 0.352 nan 8.230 nan 0.000 0.433 173 A N -1.200 121.673 122.820 0.087 0.000 1.883 173 A HA -0.331 3.987 4.320 -0.003 0.000 0.217 173 A C 2.316 179.944 177.584 0.073 0.000 1.186 173 A CA 2.072 54.150 52.037 0.070 0.000 0.624 173 A CB -1.351 17.689 19.000 0.067 0.000 0.822 173 A HN 0.637 nan 8.150 nan 0.000 0.444 174 Y N 1.315 121.612 120.300 -0.005 0.000 2.053 174 Y HA -0.305 4.243 4.550 -0.004 0.000 0.277 174 Y C 1.977 177.868 175.900 -0.013 0.000 1.159 174 Y CA 2.400 60.494 58.100 -0.010 0.000 1.125 174 Y CB -0.314 38.142 38.460 -0.007 0.000 0.969 174 Y HN 0.381 nan 8.280 nan 0.000 0.492 175 D N 0.111 120.560 120.400 0.081 0.000 2.182 175 D HA -0.193 4.446 4.640 -0.003 0.000 0.201 175 D C 2.228 178.471 176.300 -0.094 0.000 0.986 175 D CA 1.431 55.419 54.000 -0.020 0.000 0.847 175 D CB -0.603 40.239 40.800 0.070 0.000 0.942 175 D HN 0.530 nan 8.370 nan 0.000 0.467 176 A N 0.546 123.331 122.820 -0.059 0.000 1.898 176 A HA -0.096 4.222 4.320 -0.003 0.000 0.216 176 A C 2.530 180.046 177.584 -0.113 0.000 1.181 176 A CA 1.020 53.017 52.037 -0.066 0.000 0.620 176 A CB -0.635 18.355 19.000 -0.017 0.000 0.819 176 A HN 0.141 nan 8.150 nan 0.000 0.442 177 V N 0.228 120.059 119.914 -0.138 0.000 2.343 177 V HA -0.273 3.845 4.120 -0.003 0.000 0.247 177 V C 2.709 178.687 176.094 -0.193 0.000 1.051 177 V CA 1.991 64.196 62.300 -0.159 0.000 1.036 177 V CB -0.860 30.869 31.823 -0.158 0.000 0.654 177 V HN 0.536 nan 8.190 nan 0.000 0.451 178 Q N 0.092 119.725 119.800 -0.278 0.000 2.096 178 Q HA -0.191 4.147 4.340 -0.003 0.000 0.204 178 Q C 2.462 178.362 176.000 -0.166 0.000 0.982 178 Q CA 2.086 57.734 55.803 -0.258 0.000 0.850 178 Q CB -0.692 27.832 28.738 -0.355 0.000 0.901 178 Q HN 0.662 nan 8.270 nan 0.000 0.422 179 A N 1.070 123.798 122.820 -0.155 0.000 1.930 179 A HA -0.147 4.172 4.320 -0.003 0.000 0.217 179 A C 2.086 179.569 177.584 -0.168 0.000 1.175 179 A CA 1.481 53.431 52.037 -0.144 0.000 0.627 179 A CB -0.573 18.341 19.000 -0.142 0.000 0.815 179 A HN 0.393 nan 8.150 nan 0.000 0.443 180 M N -0.447 119.054 119.600 -0.164 0.000 2.086 180 M HA -0.208 4.270 4.480 -0.003 0.000 0.261 180 M C 1.973 178.239 176.300 -0.057 0.000 1.067 180 M CA 2.143 57.361 55.300 -0.137 0.000 1.116 180 M CB -0.313 32.229 32.600 -0.097 0.000 1.348 180 M HN 0.375 nan 8.290 nan 0.000 0.407 181 K N 0.316 120.673 120.400 -0.072 0.000 2.002 181 K HA -0.111 4.207 4.320 -0.003 0.000 0.209 181 K C 2.057 178.636 176.600 -0.035 0.000 1.048 181 K CA 1.691 57.947 56.287 -0.051 0.000 0.930 181 K CB -0.440 32.016 32.500 -0.075 0.000 0.714 181 K HN 0.477 nan 8.250 nan 0.000 0.438 182 A N 1.521 124.308 122.820 -0.055 0.000 1.948 182 A HA -0.212 4.107 4.320 -0.003 0.000 0.220 182 A C 1.875 179.452 177.584 -0.012 0.000 1.177 182 A CA 1.611 53.624 52.037 -0.039 0.000 0.636 182 A CB -0.407 18.560 19.000 -0.054 0.000 0.815 182 A HN 0.257 nan 8.150 nan 0.000 0.449 183 R N -1.753 118.744 120.500 -0.005 0.000 2.317 183 R HA 0.234 4.572 4.340 -0.003 0.000 0.208 183 R C 1.191 177.604 176.300 0.188 0.000 0.914 183 R CA 0.486 56.631 56.100 0.074 0.000 1.060 183 R CB -0.015 30.285 30.300 0.000 0.000 1.015 183 R HN 0.695 nan 8.270 nan 0.000 0.498 184 G N 1.061 109.936 108.800 0.126 0.000 2.160 184 G HA2 -0.331 3.628 3.960 -0.003 0.000 0.251 184 G HA3 -0.331 3.628 3.960 -0.003 0.000 0.251 184 G C -0.119 174.853 174.900 0.120 0.000 1.008 184 G CA -0.035 45.122 45.100 0.094 0.000 0.724 184 G HN 0.374 nan 8.290 nan 0.000 0.514 185 Y N 0.418 120.685 120.300 -0.054 0.000 2.480 185 Y HA 0.161 4.710 4.550 -0.002 0.000 0.338 185 Y C 1.777 177.631 175.900 -0.077 0.000 1.220 185 Y CA 0.170 58.233 58.100 -0.062 0.000 1.430 185 Y CB 0.600 39.019 38.460 -0.069 0.000 1.311 185 Y HN 0.150 nan 8.280 nan 0.000 0.575 186 D N 1.860 122.232 120.400 -0.046 0.000 2.183 186 D HA 0.044 4.682 4.640 -0.003 0.000 0.205 186 D C -0.211 176.020 176.300 -0.116 0.000 0.962 186 D CA 1.213 55.168 54.000 -0.076 0.000 0.849 186 D CB 0.483 41.228 40.800 -0.092 0.000 0.978 186 D HN 0.302 nan 8.370 nan 0.000 0.488 187 L N 0.800 121.953 121.223 -0.117 0.000 2.431 187 L HA 0.399 4.737 4.340 -0.003 0.000 0.266 187 L C -1.376 175.343 176.870 -0.252 0.000 0.978 187 L CA -0.889 53.772 54.840 -0.299 0.000 0.822 187 L CB 3.047 44.836 42.059 -0.449 0.000 1.310 187 L HN -0.150 nan 8.230 nan 0.000 0.409 188 L N 2.829 123.819 121.223 -0.387 0.000 2.372 188 L HA 0.597 4.935 4.340 -0.003 0.000 0.274 188 L C -1.500 175.144 176.870 -0.377 0.000 0.988 188 L CA 0.133 54.832 54.840 -0.235 0.000 0.833 188 L CB 1.260 43.242 42.059 -0.129 0.000 1.236 188 L HN 0.222 nan 8.230 nan 0.000 0.410 189 F N 5.039 125.051 119.950 0.103 0.000 2.391 189 F HA 0.486 5.011 4.527 -0.004 0.000 0.359 189 F C 0.142 175.954 175.800 0.020 0.000 1.122 189 F CA -0.661 57.355 58.000 0.028 0.000 1.120 189 F CB 1.559 40.582 39.000 0.038 0.000 1.142 189 F HN 0.111 nan 8.300 nan 0.000 0.483 190 V N 3.417 123.396 119.914 0.109 0.000 2.334 190 V HA 0.133 4.251 4.120 -0.003 0.000 0.267 190 V C 0.014 176.143 176.094 0.058 0.000 1.040 190 V CA -0.710 61.632 62.300 0.070 0.000 0.866 190 V CB 0.843 32.682 31.823 0.027 0.000 1.019 190 V HN 0.570 nan 8.190 nan 0.000 0.468 191 D N 3.901 124.328 120.400 0.045 0.000 2.362 191 D HA 0.396 5.035 4.640 -0.003 0.000 0.242 191 D C 0.252 176.577 176.300 0.042 0.000 1.132 191 D CA 0.255 54.266 54.000 0.019 0.000 0.907 191 D CB 1.535 42.335 40.800 -0.001 0.000 1.195 191 D HN 0.724 nan 8.370 nan 0.000 0.429 192 T N -0.763 113.816 114.554 0.042 0.000 2.909 192 T HA 0.721 5.070 4.350 -0.003 0.000 0.299 192 T C -0.267 174.475 174.700 0.071 0.000 1.073 192 T CA -0.933 61.204 62.100 0.062 0.000 0.999 192 T CB 1.332 70.242 68.868 0.069 0.000 1.098 192 T HN 0.427 nan 8.240 nan 0.000 0.477 193 A N 1.564 124.440 122.820 0.093 0.000 2.531 193 A HA 0.567 4.885 4.320 -0.003 0.000 0.236 193 A C 1.115 178.762 177.584 0.104 0.000 1.062 193 A CA 0.075 52.185 52.037 0.120 0.000 0.760 193 A CB -0.730 18.367 19.000 0.161 0.000 0.995 193 A HN 1.474 nan 8.150 nan 0.000 0.501 194 G N 1.429 110.295 108.800 0.109 0.000 2.353 194 G HA2 0.447 4.405 3.960 -0.003 0.000 0.239 194 G HA3 0.447 4.405 3.960 -0.003 0.000 0.239 194 G C 0.230 175.196 174.900 0.110 0.000 1.295 194 G CA -0.123 45.038 45.100 0.102 0.000 0.884 194 G HN 1.136 nan 8.290 nan 0.000 0.537 195 R N 1.944 122.534 120.500 0.150 0.000 2.626 195 R HA 0.444 4.782 4.340 -0.003 0.000 0.274 195 R C -1.153 175.272 176.300 0.209 0.000 1.031 195 R CA -1.070 55.106 56.100 0.127 0.000 0.898 195 R CB 1.202 31.563 30.300 0.102 0.000 1.222 195 R HN 0.354 nan 8.270 nan 0.000 0.455 196 L N 3.932 125.219 121.223 0.107 0.000 2.397 196 L HA 0.173 4.511 4.340 -0.003 0.000 0.271 196 L C 1.779 178.667 176.870 0.030 0.000 1.148 196 L CA -0.770 54.128 54.840 0.096 0.000 0.825 196 L CB 0.827 42.868 42.059 -0.031 0.000 1.117 196 L HN 0.820 nan 8.230 nan 0.000 0.456 197 H N 0.473 119.568 119.070 0.041 0.000 2.545 197 H HA -0.084 4.470 4.556 -0.003 0.000 0.282 197 H C 1.511 176.785 175.328 -0.090 0.000 1.020 197 H CA 1.283 57.246 56.048 -0.141 0.000 1.243 197 H CB -0.697 29.001 29.762 -0.105 0.000 1.377 197 H HN 0.758 nan 8.280 nan 0.000 0.581 198 T N -1.570 112.769 114.554 -0.358 0.000 3.088 198 T HA 0.043 4.391 4.350 -0.003 0.000 0.259 198 T C 0.790 175.431 174.700 -0.097 0.000 1.122 198 T CA 0.009 61.981 62.100 -0.213 0.000 1.095 198 T CB -0.036 68.688 68.868 -0.239 0.000 0.930 198 T HN -0.004 nan 8.240 nan 0.000 0.508 199 K N 2.097 122.442 120.400 -0.091 0.000 2.206 199 K HA 0.254 4.572 4.320 -0.003 0.000 0.268 199 K C 0.989 177.567 176.600 -0.037 0.000 1.111 199 K CA -0.373 55.882 56.287 -0.054 0.000 0.955 199 K CB -0.019 32.437 32.500 -0.073 0.000 1.406 199 K HN 0.287 nan 8.250 nan 0.000 0.427 200 H N 3.409 122.429 119.070 -0.083 0.000 2.352 200 H HA -0.195 4.360 4.556 -0.003 0.000 0.299 200 H C 1.249 176.535 175.328 -0.071 0.000 1.097 200 H CA 2.182 58.184 56.048 -0.077 0.000 1.311 200 H CB 0.536 30.262 29.762 -0.060 0.000 1.377 200 H HN 0.662 nan 8.280 nan 0.000 0.504 201 N N 1.322 119.992 118.700 -0.050 0.000 2.137 201 N HA -0.174 4.565 4.740 -0.003 0.000 0.190 201 N C 2.130 177.560 175.510 -0.133 0.000 1.017 201 N CA 1.367 54.362 53.050 -0.092 0.000 0.859 201 N CB -0.919 37.547 38.487 -0.035 0.000 1.002 201 N HN 0.415 nan 8.380 nan 0.000 0.428 202 L N -0.517 120.629 121.223 -0.128 0.000 2.179 202 L HA 0.055 4.393 4.340 -0.003 0.000 0.208 202 L C 2.533 179.326 176.870 -0.128 0.000 1.096 202 L CA 0.544 55.312 54.840 -0.119 0.000 0.779 202 L CB -0.307 41.685 42.059 -0.111 0.000 0.922 202 L HN 0.061 nan 8.230 nan 0.000 0.443 203 M N -0.586 118.896 119.600 -0.196 0.000 2.175 203 M HA -0.121 4.358 4.480 -0.003 0.000 0.264 203 M C 2.180 178.343 176.300 -0.229 0.000 1.063 203 M CA 1.433 56.590 55.300 -0.240 0.000 1.119 203 M CB -0.888 31.526 32.600 -0.309 0.000 1.377 203 M HN 0.161 nan 8.290 nan 0.000 0.415 204 E N 0.370 120.388 120.200 -0.304 0.000 2.077 204 E HA -0.204 4.144 4.350 -0.003 0.000 0.193 204 E C 1.861 178.388 176.600 -0.122 0.000 0.989 204 E CA 1.048 57.308 56.400 -0.233 0.000 0.800 204 E CB -0.367 29.177 29.700 -0.261 0.000 0.746 204 E HN 0.615 nan 8.360 nan 0.000 0.452 205 E N 0.603 120.741 120.200 -0.102 0.000 2.085 205 E HA -0.213 4.135 4.350 -0.003 0.000 0.194 205 E C 2.194 178.776 176.600 -0.030 0.000 0.994 205 E CA 0.837 57.204 56.400 -0.056 0.000 0.801 205 E CB -0.078 29.591 29.700 -0.051 0.000 0.743 205 E HN 0.083 nan 8.360 nan 0.000 0.453 206 L N 1.542 122.748 121.223 -0.028 0.000 2.017 206 L HA -0.187 4.151 4.340 -0.003 0.000 0.208 206 L C 2.194 179.069 176.870 0.008 0.000 1.073 206 L CA 1.937 56.786 54.840 0.015 0.000 0.745 206 L CB -0.390 41.697 42.059 0.047 0.000 0.894 206 L HN 0.006 nan 8.230 nan 0.000 0.432 207 K N -0.449 119.936 120.400 -0.024 0.000 2.044 207 K HA -0.247 4.072 4.320 -0.003 0.000 0.210 207 K C 2.099 178.691 176.600 -0.014 0.000 1.049 207 K CA 2.033 58.306 56.287 -0.023 0.000 0.927 207 K CB -0.254 32.215 32.500 -0.051 0.000 0.713 207 K HN 0.359 nan 8.250 nan 0.000 0.443 208 K N 0.542 120.930 120.400 -0.020 0.000 2.147 208 K HA -0.104 4.215 4.320 -0.003 0.000 0.205 208 K C 2.046 178.649 176.600 0.005 0.000 1.049 208 K CA 1.023 57.303 56.287 -0.012 0.000 0.936 208 K CB -0.039 32.449 32.500 -0.019 0.000 0.722 208 K HN -0.025 nan 8.250 nan 0.000 0.446 209 V N 1.646 121.568 119.914 0.013 0.000 2.427 209 V HA -0.221 3.897 4.120 -0.003 0.000 0.248 209 V C 2.325 178.438 176.094 0.031 0.000 1.051 209 V CA 1.533 63.851 62.300 0.029 0.000 1.048 209 V CB -0.322 31.523 31.823 0.037 0.000 0.666 209 V HN 0.302 nan 8.190 nan 0.000 0.456 210 K N 0.077 120.491 120.400 0.023 0.000 2.026 210 K HA -0.173 4.145 4.320 -0.003 0.000 0.208 210 K C 2.420 179.032 176.600 0.019 0.000 1.048 210 K CA 1.433 57.731 56.287 0.019 0.000 0.929 210 K CB -0.085 32.425 32.500 0.018 0.000 0.713 210 K HN 0.350 nan 8.250 nan 0.000 0.439 211 R N -0.064 120.446 120.500 0.017 0.000 2.081 211 R HA -0.093 4.245 4.340 -0.003 0.000 0.235 211 R C 2.375 178.700 176.300 0.041 0.000 1.131 211 R CA 1.180 57.292 56.100 0.020 0.000 0.960 211 R CB -0.348 29.956 30.300 0.007 0.000 0.856 211 R HN 0.223 nan 8.270 nan 0.000 0.436 212 A N 1.334 124.185 122.820 0.052 0.000 1.908 212 A HA -0.181 4.138 4.320 -0.003 0.000 0.218 212 A C 2.136 179.815 177.584 0.158 0.000 1.181 212 A CA 1.353 53.454 52.037 0.107 0.000 0.627 212 A CB -0.520 18.540 19.000 0.099 0.000 0.818 212 A HN 0.193 nan 8.150 nan 0.000 0.445 213 I N -0.355 120.264 120.570 0.081 0.000 2.142 213 I HA -0.287 3.881 4.170 -0.003 0.000 0.240 213 I C 2.974 179.109 176.117 0.031 0.000 1.078 213 I CA 1.216 62.539 61.300 0.039 0.000 1.343 213 I CB -0.387 37.614 38.000 0.002 0.000 1.046 213 I HN 0.346 nan 8.210 nan 0.000 0.405 214 A N 0.390 123.228 122.820 0.029 0.000 2.019 214 A HA -0.258 4.060 4.320 -0.003 0.000 0.219 214 A C 2.365 179.976 177.584 0.044 0.000 1.164 214 A CA 1.784 53.834 52.037 0.021 0.000 0.644 214 A CB -0.562 18.447 19.000 0.014 0.000 0.805 214 A HN 0.385 nan 8.150 nan 0.000 0.449 215 K N -0.284 120.167 120.400 0.086 0.000 2.057 215 K HA -0.092 4.227 4.320 -0.003 0.000 0.207 215 K C 2.051 178.753 176.600 0.170 0.000 1.049 215 K CA 1.248 57.614 56.287 0.131 0.000 0.931 215 K CB -0.283 32.309 32.500 0.154 0.000 0.714 215 K HN 0.384 nan 8.250 nan 0.000 0.440 216 A N 0.245 123.147 122.820 0.136 0.000 1.970 216 A HA -0.064 4.255 4.320 -0.003 0.000 0.216 216 A C 0.534 178.084 177.584 -0.057 0.000 1.170 216 A CA 1.129 53.131 52.037 -0.058 0.000 0.645 216 A CB 0.156 18.961 19.000 -0.325 0.000 0.816 216 A HN 0.425 nan 8.150 nan 0.000 0.447 217 D N -2.315 118.067 120.400 -0.031 0.000 2.470 217 D HA 0.285 4.923 4.640 -0.003 0.000 0.233 217 D C -2.574 173.715 176.300 -0.018 0.000 1.372 217 D CA -1.375 52.606 54.000 -0.033 0.000 0.994 217 D CB 1.534 42.301 40.800 -0.055 0.000 1.377 217 D HN -0.163 nan 8.370 nan 0.000 0.586 218 P HA -0.136 nan 4.420 nan 0.000 0.217 218 P C 1.039 178.333 177.300 -0.011 0.000 1.148 218 P CA 0.944 64.042 63.100 -0.003 0.000 0.834 218 P CB 0.455 32.155 31.700 -0.001 0.000 0.783 219 E N -0.644 119.544 120.200 -0.018 0.000 2.338 219 E HA -0.069 4.279 4.350 -0.003 0.000 0.197 219 E C 0.483 177.065 176.600 -0.031 0.000 1.007 219 E CA 0.977 57.364 56.400 -0.023 0.000 0.849 219 E CB -0.034 29.649 29.700 -0.027 0.000 0.774 219 E HN 0.441 nan 8.360 nan 0.000 0.506 220 E N 0.562 120.741 120.200 -0.036 0.000 2.263 220 E HA 0.339 4.687 4.350 -0.003 0.000 0.264 220 E C -2.432 174.146 176.600 -0.037 0.000 0.923 220 E CA -2.423 53.947 56.400 -0.050 0.000 0.802 220 E CB 1.599 31.257 29.700 -0.069 0.000 1.228 220 E HN -0.090 nan 8.360 nan 0.000 0.417 221 P HA 0.229 nan 4.420 nan 0.000 0.285 221 P C 0.267 177.522 177.300 -0.074 0.000 1.259 221 P CA -0.358 62.694 63.100 -0.080 0.000 0.794 221 P CB 1.278 32.927 31.700 -0.084 0.000 0.940 222 K N 1.049 121.391 120.400 -0.098 0.000 2.228 222 K HA 0.050 4.368 4.320 -0.003 0.000 0.202 222 K C 0.464 177.025 176.600 -0.066 0.000 1.051 222 K CA 1.031 57.277 56.287 -0.067 0.000 0.960 222 K CB 0.427 32.887 32.500 -0.066 0.000 0.743 222 K HN 0.554 nan 8.250 nan 0.000 0.458 223 E N 1.085 121.187 120.200 -0.163 0.000 2.187 223 E HA 0.257 4.605 4.350 -0.003 0.000 0.268 223 E C -0.972 175.480 176.600 -0.247 0.000 0.896 223 E CA -0.589 55.671 56.400 -0.233 0.000 0.766 223 E CB 2.547 31.903 29.700 -0.573 0.000 1.142 223 E HN -0.272 nan 8.360 nan 0.000 0.408 224 V N 3.527 123.417 119.914 -0.041 0.000 2.349 224 V HA 0.271 4.389 4.120 -0.003 0.000 0.284 224 V C -0.997 175.266 176.094 0.281 0.000 1.014 224 V CA -0.873 61.459 62.300 0.053 0.000 0.826 224 V CB 0.787 32.671 31.823 0.101 0.000 1.009 224 V HN 0.535 nan 8.190 nan 0.000 0.431 225 W N 5.171 126.495 121.300 0.040 0.000 2.329 225 W HA 0.583 5.241 4.660 -0.003 0.000 0.312 225 W C -0.294 176.200 176.519 -0.042 0.000 1.054 225 W CA -1.715 55.638 57.345 0.014 0.000 1.245 225 W CB 1.535 31.026 29.460 0.052 0.000 1.255 225 W HN 0.414 nan 8.180 nan 0.000 0.436 226 L N 4.586 125.882 121.223 0.121 0.000 2.367 226 L HA 0.426 4.764 4.340 -0.003 0.000 0.275 226 L C -0.432 176.389 176.870 -0.082 0.000 1.129 226 L CA -0.039 54.768 54.840 -0.055 0.000 0.839 226 L CB 0.703 42.701 42.059 -0.101 0.000 1.133 226 L HN 0.106 nan 8.230 nan 0.000 0.453 227 V N 6.713 126.549 119.914 -0.129 0.000 2.394 227 V HA 0.439 4.557 4.120 -0.003 0.000 0.282 227 V C -0.255 175.757 176.094 -0.136 0.000 1.031 227 V CA -0.511 61.720 62.300 -0.116 0.000 0.881 227 V CB 1.332 33.102 31.823 -0.089 0.000 0.982 227 V HN 0.685 nan 8.190 nan 0.000 0.451 228 L N 4.164 125.320 121.223 -0.112 0.000 2.381 228 L HA 0.612 4.950 4.340 -0.003 0.000 0.274 228 L C -0.589 176.246 176.870 -0.058 0.000 0.988 228 L CA -0.207 54.578 54.840 -0.092 0.000 0.824 228 L CB 1.886 43.883 42.059 -0.104 0.000 1.263 228 L HN 0.673 nan 8.230 nan 0.000 0.410 229 D N 3.644 124.023 120.400 -0.035 0.000 2.277 229 D HA 0.285 4.923 4.640 -0.003 0.000 0.249 229 D C 0.890 177.193 176.300 0.005 0.000 1.134 229 D CA 0.367 54.360 54.000 -0.012 0.000 0.863 229 D CB 2.211 43.010 40.800 -0.002 0.000 1.143 229 D HN 0.702 nan 8.370 nan 0.000 0.458 230 A N 3.446 126.278 122.820 0.020 0.000 2.076 230 A HA -0.106 4.212 4.320 -0.003 0.000 0.220 230 A C 2.064 179.672 177.584 0.041 0.000 1.160 230 A CA 1.128 53.193 52.037 0.046 0.000 0.653 230 A CB -0.228 18.814 19.000 0.070 0.000 0.801 230 A HN 0.521 nan 8.150 nan 0.000 0.455 231 V N 0.151 120.083 119.914 0.030 0.000 3.041 231 V HA -0.072 4.046 4.120 -0.003 0.000 0.260 231 V C 1.074 177.184 176.094 0.027 0.000 1.105 231 V CA 1.166 63.482 62.300 0.027 0.000 1.125 231 V CB -1.153 30.684 31.823 0.024 0.000 0.730 231 V HN 0.463 nan 8.190 nan 0.000 0.479 232 T N 1.540 116.109 114.554 0.025 0.000 2.867 232 T HA 0.350 4.699 4.350 -0.003 0.000 0.297 232 T C 0.928 175.644 174.700 0.027 0.000 0.989 232 T CA 0.594 62.709 62.100 0.026 0.000 1.159 232 T CB 1.155 70.034 68.868 0.019 0.000 0.928 232 T HN 0.497 nan 8.240 nan 0.000 0.538 233 G N 1.722 110.539 108.800 0.029 0.000 2.873 233 G HA2 0.068 4.026 3.960 -0.003 0.000 0.170 233 G HA3 0.068 4.026 3.960 -0.003 0.000 0.170 233 G C 0.926 175.842 174.900 0.027 0.000 1.608 233 G CA -0.298 44.819 45.100 0.028 0.000 1.084 233 G HN 0.542 nan 8.290 nan 0.000 0.563 234 Q N 0.237 120.054 119.800 0.028 0.000 2.364 234 Q HA -0.053 4.285 4.340 -0.003 0.000 0.207 234 Q C 2.049 178.066 176.000 0.029 0.000 0.970 234 Q CA 0.326 56.145 55.803 0.026 0.000 0.888 234 Q CB -0.494 28.260 28.738 0.026 0.000 0.951 234 Q HN 0.635 nan 8.270 nan 0.000 0.469 235 N N 0.370 119.095 118.700 0.040 0.000 2.364 235 N HA -0.122 4.616 4.740 -0.003 0.000 0.183 235 N C 1.650 177.165 175.510 0.008 0.000 1.022 235 N CA 0.927 54.010 53.050 0.054 0.000 0.883 235 N CB 0.086 38.631 38.487 0.097 0.000 0.965 235 N HN 0.293 nan 8.380 nan 0.000 0.438 236 G N 1.313 110.113 108.800 0.000 0.000 2.432 236 G HA2 -0.210 3.748 3.960 -0.003 0.000 0.219 236 G HA3 -0.210 3.748 3.960 -0.003 0.000 0.219 236 G C 1.497 176.371 174.900 -0.043 0.000 1.135 236 G CA 0.337 45.421 45.100 -0.027 0.000 0.767 236 G HN 0.291 nan 8.290 nan 0.000 0.550 237 L N 0.559 121.766 121.223 -0.026 0.000 2.027 237 L HA 0.084 4.422 4.340 -0.003 0.000 0.206 237 L C 2.558 179.410 176.870 -0.031 0.000 1.074 237 L CA 2.332 57.158 54.840 -0.023 0.000 0.745 237 L CB -0.502 41.554 42.059 -0.005 0.000 0.898 237 L HN 0.228 nan 8.230 nan 0.000 0.433 238 E N -0.513 119.663 120.200 -0.039 0.000 2.110 238 E HA -0.246 4.103 4.350 -0.003 0.000 0.193 238 E C 2.200 178.657 176.600 -0.238 0.000 0.988 238 E CA 1.432 57.792 56.400 -0.067 0.000 0.804 238 E CB -0.131 29.579 29.700 0.017 0.000 0.745 238 E HN 0.642 nan 8.360 nan 0.000 0.458 239 Q N -0.652 118.959 119.800 -0.315 0.000 2.050 239 Q HA -0.110 4.228 4.340 -0.003 0.000 0.202 239 Q C 2.166 178.209 176.000 0.072 0.000 0.980 239 Q CA 1.602 57.262 55.803 -0.237 0.000 0.840 239 Q CB -0.229 28.432 28.738 -0.129 0.000 0.898 239 Q HN 0.376 nan 8.270 nan 0.000 0.424 240 A N 1.342 124.165 122.820 0.005 0.000 1.898 240 A HA -0.202 4.116 4.320 -0.003 0.000 0.216 240 A C 1.896 179.537 177.584 0.094 0.000 1.181 240 A CA 1.408 53.466 52.037 0.034 0.000 0.620 240 A CB -0.274 18.703 19.000 -0.039 0.000 0.819 240 A HN 0.167 nan 8.150 nan 0.000 0.442 241 K N -0.309 120.128 120.400 0.063 0.000 2.026 241 K HA -0.108 4.211 4.320 -0.003 0.000 0.208 241 K C 1.934 178.603 176.600 0.115 0.000 1.048 241 K CA 1.285 57.631 56.287 0.097 0.000 0.929 241 K CB -0.184 32.351 32.500 0.058 0.000 0.713 241 K HN 0.226 nan 8.250 nan 0.000 0.439 242 K N 0.294 120.734 120.400 0.066 0.000 2.155 242 K HA -0.043 4.275 4.320 -0.003 0.000 0.203 242 K C 2.071 178.641 176.600 -0.049 0.000 1.052 242 K CA 1.159 57.449 56.287 0.005 0.000 0.948 242 K CB -0.171 32.320 32.500 -0.014 0.000 0.728 242 K HN 0.103 nan 8.250 nan 0.000 0.448 243 F N -0.064 119.914 119.950 0.048 0.000 2.293 243 F HA -0.098 4.427 4.527 -0.003 0.000 0.297 243 F C 2.529 178.393 175.800 0.107 0.000 1.089 243 F CA 0.962 58.999 58.000 0.062 0.000 1.377 243 F CB -0.337 38.689 39.000 0.044 0.000 1.051 243 F HN 0.162 nan 8.300 nan 0.000 0.511 244 H N 0.502 119.667 119.070 0.159 0.000 2.319 244 H HA -0.162 4.393 4.556 -0.003 0.000 0.299 244 H C 2.290 177.652 175.328 0.058 0.000 1.092 244 H CA 2.019 58.124 56.048 0.094 0.000 1.302 244 H CB -0.280 29.519 29.762 0.062 0.000 1.373 244 H HN 0.118 nan 8.280 nan 0.000 0.497 245 E N 0.123 120.332 120.200 0.014 0.000 2.118 245 E HA -0.158 4.190 4.350 -0.003 0.000 0.195 245 E C 2.195 178.759 176.600 -0.061 0.000 0.992 245 E CA 1.085 57.444 56.400 -0.070 0.000 0.804 245 E CB -0.212 29.478 29.700 -0.017 0.000 0.741 245 E HN 0.560 nan 8.360 nan 0.000 0.458 246 A N 0.244 123.044 122.820 -0.034 0.000 1.929 246 A HA -0.087 4.232 4.320 -0.003 0.000 0.216 246 A C 2.054 179.629 177.584 -0.015 0.000 1.176 246 A CA 1.932 53.942 52.037 -0.045 0.000 0.628 246 A CB 0.067 19.007 19.000 -0.099 0.000 0.816 246 A HN 0.257 nan 8.150 nan 0.000 0.444 247 V N -5.801 114.130 119.914 0.028 0.000 3.432 247 V HA 0.562 4.680 4.120 -0.003 0.000 0.290 247 V C 0.783 176.914 176.094 0.062 0.000 1.591 247 V CA 0.153 62.484 62.300 0.051 0.000 1.069 247 V CB -0.772 31.110 31.823 0.098 0.000 0.892 247 V HN 1.697 nan 8.190 nan 0.000 0.436 248 G N 2.214 111.042 108.800 0.047 0.000 2.684 248 G HA2 -0.176 3.783 3.960 -0.003 0.000 0.229 248 G HA3 -0.176 3.783 3.960 -0.003 0.000 0.229 248 G C -0.482 174.574 174.900 0.259 0.000 0.927 248 G CA 0.112 45.259 45.100 0.079 0.000 1.147 248 G HN 0.637 nan 8.290 nan 0.000 0.402 249 L N 1.490 123.015 121.223 0.504 0.000 2.456 249 L HA 0.407 4.746 4.340 -0.003 0.000 0.272 249 L C 1.874 178.870 176.870 0.211 0.000 1.189 249 L CA 0.528 55.534 54.840 0.278 0.000 0.846 249 L CB 0.810 42.945 42.059 0.126 0.000 1.111 249 L HN 0.782 nan 8.230 nan 0.000 0.475 250 T N -2.206 112.478 114.554 0.217 0.000 3.003 250 T HA 0.407 4.755 4.350 -0.003 0.000 0.261 250 T C 0.434 175.250 174.700 0.193 0.000 1.003 250 T CA 0.146 62.368 62.100 0.204 0.000 0.917 250 T CB 0.654 69.660 68.868 0.229 0.000 1.084 250 T HN 0.760 nan 8.240 nan 0.000 0.522 251 G N 0.042 108.946 108.800 0.172 0.000 2.601 251 G HA2 0.542 4.501 3.960 -0.003 0.000 0.291 251 G HA3 0.542 4.501 3.960 -0.003 0.000 0.291 251 G C -2.255 172.537 174.900 -0.179 0.000 1.456 251 G CA -0.569 44.464 45.100 -0.112 0.000 0.804 251 G HN 0.259 nan 8.290 nan 0.000 0.499 252 V N 0.656 120.354 119.914 -0.359 0.000 2.733 252 V HA 0.541 4.659 4.120 -0.003 0.000 0.306 252 V C -0.601 175.276 176.094 -0.361 0.000 1.084 252 V CA -0.545 61.578 62.300 -0.294 0.000 0.905 252 V CB 1.807 33.460 31.823 -0.283 0.000 1.010 252 V HN 0.689 nan 8.190 nan 0.000 0.424 253 I N 4.313 124.734 120.570 -0.247 0.000 2.378 253 I HA 0.510 4.679 4.170 -0.003 0.000 0.291 253 I C -0.505 175.517 176.117 -0.158 0.000 0.992 253 I CA -0.934 60.245 61.300 -0.201 0.000 1.154 253 I CB 2.042 39.963 38.000 -0.131 0.000 1.315 253 I HN 0.357 nan 8.210 nan 0.000 0.448 254 V N 6.729 126.554 119.914 -0.148 0.000 2.370 254 V HA 0.482 4.601 4.120 -0.003 0.000 0.283 254 V C 0.300 176.371 176.094 -0.038 0.000 1.023 254 V CA -0.025 62.219 62.300 -0.092 0.000 0.857 254 V CB 1.707 33.474 31.823 -0.093 0.000 0.985 254 V HN 0.921 nan 8.190 nan 0.000 0.443 255 T N 2.884 117.419 114.554 -0.032 0.000 2.936 255 T HA 0.521 4.869 4.350 -0.003 0.000 0.282 255 T C 0.173 174.877 174.700 0.006 0.000 1.003 255 T CA -0.544 61.543 62.100 -0.021 0.000 1.005 255 T CB 1.231 70.075 68.868 -0.039 0.000 1.097 255 T HN 0.795 nan 8.240 nan 0.000 0.532 256 K N -0.481 119.924 120.400 0.009 0.000 3.069 256 K HA -0.147 4.171 4.320 -0.003 0.000 0.267 256 K C 0.414 177.036 176.600 0.036 0.000 1.082 256 K CA 0.277 56.576 56.287 0.020 0.000 0.782 256 K CB -1.779 30.731 32.500 0.018 0.000 1.230 256 K HN 0.410 nan 8.250 nan 0.000 0.488 257 L N 1.580 122.834 121.223 0.050 0.000 2.478 257 L HA -0.054 4.284 4.340 -0.003 0.000 0.223 257 L C 1.890 178.793 176.870 0.054 0.000 1.140 257 L CA 1.648 56.533 54.840 0.075 0.000 0.842 257 L CB -0.051 42.084 42.059 0.125 0.000 0.953 257 L HN 0.293 nan 8.230 nan 0.000 0.452 258 D N -1.418 119.005 120.400 0.039 0.000 2.384 258 D HA -0.061 4.577 4.640 -0.003 0.000 0.222 258 D C 1.074 177.389 176.300 0.024 0.000 0.976 258 D CA 0.648 54.666 54.000 0.029 0.000 0.915 258 D CB -0.365 40.450 40.800 0.025 0.000 0.896 258 D HN 0.288 nan 8.370 nan 0.000 0.523 259 G N 0.342 109.158 108.800 0.026 0.000 2.543 259 G HA2 0.285 4.244 3.960 -0.003 0.000 0.290 259 G HA3 0.285 4.244 3.960 -0.003 0.000 0.290 259 G C 1.175 176.085 174.900 0.016 0.000 1.310 259 G CA 0.257 45.369 45.100 0.020 0.000 1.025 259 G HN 0.138 nan 8.290 nan 0.000 0.502 260 T N -2.097 112.463 114.554 0.011 0.000 2.951 260 T HA 0.245 4.593 4.350 -0.003 0.000 0.268 260 T C 1.386 176.087 174.700 0.002 0.000 1.073 260 T CA 0.867 62.970 62.100 0.004 0.000 1.134 260 T CB -0.263 68.607 68.868 0.002 0.000 0.884 260 T HN 0.871 nan 8.240 nan 0.000 0.479 261 A N 1.568 124.395 122.820 0.012 0.000 2.466 261 A HA 0.383 4.701 4.320 -0.003 0.000 0.238 261 A C 1.248 178.843 177.584 0.018 0.000 1.074 261 A CA -0.382 51.664 52.037 0.016 0.000 0.774 261 A CB 0.365 19.381 19.000 0.027 0.000 1.015 261 A HN 0.265 nan 8.150 nan 0.000 0.498 262 K N 0.815 121.222 120.400 0.012 0.000 2.355 262 K HA 0.181 4.500 4.320 -0.003 0.000 0.198 262 K C 1.047 177.699 176.600 0.087 0.000 1.039 262 K CA 0.780 57.052 56.287 -0.025 0.000 1.075 262 K CB 0.397 32.838 32.500 -0.099 0.000 0.870 262 K HN 1.615 nan 8.250 nan 0.000 0.540 263 G N 1.616 110.505 108.800 0.147 0.000 2.221 263 G HA2 -0.279 3.679 3.960 -0.003 0.000 0.265 263 G HA3 -0.279 3.679 3.960 -0.003 0.000 0.265 263 G C 0.944 176.014 174.900 0.284 0.000 1.041 263 G CA 0.408 45.647 45.100 0.231 0.000 0.807 263 G HN 0.400 nan 8.290 nan 0.000 0.502 264 G N -0.745 108.156 108.800 0.168 0.000 2.432 264 G HA2 -0.015 3.943 3.960 -0.003 0.000 0.219 264 G HA3 -0.015 3.943 3.960 -0.003 0.000 0.219 264 G C 1.698 176.667 174.900 0.116 0.000 1.135 264 G CA 1.549 46.738 45.100 0.148 0.000 0.767 264 G HN 1.230 nan 8.290 nan 0.000 0.550 265 V N 0.661 120.621 119.914 0.076 0.000 3.140 265 V HA -0.023 4.095 4.120 -0.003 0.000 0.269 265 V C 2.595 178.700 176.094 0.019 0.000 1.149 265 V CA 1.009 63.333 62.300 0.039 0.000 1.162 265 V CB -0.268 31.568 31.823 0.021 0.000 0.756 265 V HN 0.443 nan 8.190 nan 0.000 0.523 266 L N -0.898 120.345 121.223 0.033 0.000 2.141 266 L HA -0.135 4.203 4.340 -0.003 0.000 0.209 266 L C 2.384 179.239 176.870 -0.025 0.000 1.094 266 L CA 1.116 55.930 54.840 -0.043 0.000 0.763 266 L CB -0.392 41.599 42.059 -0.113 0.000 0.908 266 L HN 0.290 nan 8.230 nan 0.000 0.437 267 I N 0.621 121.223 120.570 0.053 0.000 2.099 267 I HA -0.200 3.968 4.170 -0.003 0.000 0.239 267 I C -0.050 176.077 176.117 0.017 0.000 1.066 267 I CA 1.948 63.282 61.300 0.055 0.000 1.324 267 I CB -2.436 35.620 38.000 0.094 0.000 1.037 267 I HN 0.182 nan 8.210 nan 0.000 0.401 268 P HA -0.123 nan 4.420 nan 0.000 0.218 268 P C 2.096 179.384 177.300 -0.019 0.000 1.148 268 P CA 1.472 64.573 63.100 0.003 0.000 0.822 268 P CB -0.010 31.695 31.700 0.008 0.000 0.784 269 I N -1.084 119.463 120.570 -0.038 0.000 2.133 269 I HA -0.201 3.967 4.170 -0.003 0.000 0.238 269 I C 2.316 178.379 176.117 -0.089 0.000 1.074 269 I CA 1.378 62.636 61.300 -0.070 0.000 1.342 269 I CB -0.797 37.146 38.000 -0.096 0.000 1.053 269 I HN -0.209 nan 8.210 nan 0.000 0.404 270 V N 1.158 121.013 119.914 -0.099 0.000 2.343 270 V HA -0.279 3.840 4.120 -0.003 0.000 0.247 270 V C 2.604 178.663 176.094 -0.058 0.000 1.051 270 V CA 2.072 64.311 62.300 -0.101 0.000 1.036 270 V CB -0.958 30.795 31.823 -0.116 0.000 0.654 270 V HN 0.468 nan 8.190 nan 0.000 0.451 271 R N 0.415 120.896 120.500 -0.032 0.000 2.091 271 R HA -0.199 4.139 4.340 -0.003 0.000 0.238 271 R C 2.041 178.333 176.300 -0.013 0.000 1.136 271 R CA 2.415 58.507 56.100 -0.012 0.000 0.959 271 R CB -0.558 29.743 30.300 0.002 0.000 0.856 271 R HN 0.549 nan 8.270 nan 0.000 0.437 272 T N 0.649 115.192 114.554 -0.019 0.000 2.976 272 T HA 0.140 4.488 4.350 -0.003 0.000 0.257 272 T C 1.726 176.416 174.700 -0.015 0.000 1.051 272 T CA 0.764 62.858 62.100 -0.009 0.000 1.141 272 T CB 0.167 69.032 68.868 -0.004 0.000 0.881 272 T HN 0.178 nan 8.240 nan 0.000 0.461 273 L N -0.366 120.826 121.223 -0.053 0.000 2.575 273 L HA 0.340 4.679 4.340 -0.003 0.000 0.228 273 L C 0.520 177.327 176.870 -0.105 0.000 1.075 273 L CA 0.005 54.787 54.840 -0.096 0.000 0.867 273 L CB -0.045 41.890 42.059 -0.206 0.000 1.097 273 L HN 0.102 nan 8.230 nan 0.000 0.485 274 K N -0.298 120.049 120.400 -0.088 0.000 3.230 274 K HA -0.126 4.192 4.320 -0.003 0.000 0.285 274 K C -0.445 176.096 176.600 -0.098 0.000 1.196 274 K CA 0.240 56.485 56.287 -0.071 0.000 0.838 274 K CB -2.173 30.309 32.500 -0.029 0.000 1.262 274 K HN 0.057 nan 8.250 nan 0.000 0.492 275 V N 1.899 121.720 119.914 -0.155 0.000 2.488 275 V HA 0.233 4.351 4.120 -0.003 0.000 0.277 275 V C -1.337 174.649 176.094 -0.180 0.000 1.046 275 V CA -1.396 60.805 62.300 -0.166 0.000 0.986 275 V CB 0.586 32.279 31.823 -0.218 0.000 0.989 275 V HN 0.052 nan 8.190 nan 0.000 0.475 276 P HA 0.232 nan 4.420 nan 0.000 0.272 276 P C -0.766 176.322 177.300 -0.353 0.000 1.223 276 P CA -0.292 62.679 63.100 -0.216 0.000 0.784 276 P CB 0.800 32.412 31.700 -0.146 0.000 0.923 277 I N 3.170 123.429 120.570 -0.519 0.000 2.325 277 I HA 0.147 4.316 4.170 -0.003 0.000 0.291 277 I C 1.515 177.269 176.117 -0.605 0.000 1.019 277 I CA -0.268 60.575 61.300 -0.761 0.000 1.302 277 I CB 0.724 37.778 38.000 -1.577 0.000 1.401 277 I HN 0.322 nan 8.210 nan 0.000 0.485 278 K N 4.722 124.761 120.400 -0.602 0.000 2.078 278 K HA 0.231 4.550 4.320 -0.003 0.000 0.203 278 K C 0.085 176.192 176.600 -0.822 0.000 1.043 278 K CA 1.173 57.022 56.287 -0.729 0.000 0.960 278 K CB 0.211 32.095 32.500 -1.026 0.000 0.761 278 K HN 0.361 nan 8.250 nan 0.000 0.448 279 F N -1.223 118.495 119.950 -0.387 0.000 2.664 279 F HA 0.391 4.917 4.527 -0.002 0.000 0.317 279 F C -0.612 175.081 175.800 -0.179 0.000 1.108 279 F CA -1.193 56.648 58.000 -0.264 0.000 0.957 279 F CB 1.738 40.529 39.000 -0.348 0.000 1.365 279 F HN -0.374 nan 8.300 nan 0.000 0.475 280 V N 0.888 120.883 119.914 0.136 0.000 2.656 280 V HA 0.880 4.998 4.120 -0.003 0.000 0.307 280 V C -0.559 175.557 176.094 0.038 0.000 1.051 280 V CA -0.357 61.991 62.300 0.079 0.000 0.893 280 V CB 1.664 33.573 31.823 0.143 0.000 0.999 280 V HN 0.855 nan 8.190 nan 0.000 0.426 281 G N 3.691 112.492 108.800 0.001 0.000 2.332 281 G HA2 0.538 4.496 3.960 -0.003 0.000 0.310 281 G HA3 0.538 4.496 3.960 -0.003 0.000 0.310 281 G C -0.139 174.764 174.900 0.005 0.000 1.123 281 G CA 0.188 45.272 45.100 -0.026 0.000 0.873 281 G HN 1.641 nan 8.290 nan 0.000 0.460 282 V N 0.073 119.988 119.914 0.002 0.000 2.967 282 V HA 0.781 4.899 4.120 -0.003 0.000 0.364 282 V C 0.457 176.558 176.094 0.012 0.000 1.373 282 V CA 0.122 62.433 62.300 0.018 0.000 1.193 282 V CB -0.133 31.707 31.823 0.029 0.000 1.236 282 V HN 1.468 nan 8.190 nan 0.000 0.582 283 G N 0.119 108.921 108.800 0.003 0.000 2.313 283 G HA2 0.377 4.335 3.960 -0.003 0.000 0.296 283 G HA3 0.377 4.335 3.960 -0.003 0.000 0.296 283 G C -0.628 174.279 174.900 0.013 0.000 1.356 283 G CA -0.063 45.045 45.100 0.013 0.000 0.833 283 G HN 0.080 nan 8.290 nan 0.000 0.552 284 E N -0.748 119.479 120.200 0.044 0.000 2.481 284 E HA 0.266 4.614 4.350 -0.003 0.000 0.198 284 E C 1.186 177.875 176.600 0.148 0.000 1.027 284 E CA 0.217 56.669 56.400 0.085 0.000 0.900 284 E CB 1.174 30.935 29.700 0.102 0.000 0.993 284 E HN 0.594 nan 8.360 nan 0.000 0.482 285 G N 1.743 110.602 108.800 0.097 0.000 2.488 285 G HA2 0.222 4.181 3.960 -0.003 0.000 0.318 285 G HA3 0.222 4.181 3.960 -0.003 0.000 0.318 285 G C -1.918 172.981 174.900 -0.002 0.000 1.188 285 G CA -1.179 44.000 45.100 0.132 0.000 0.944 285 G HN -0.178 nan 8.290 nan 0.000 0.495 286 P HA 0.021 nan 4.420 nan 0.000 0.225 286 P C 0.501 177.755 177.300 -0.077 0.000 1.156 286 P CA 0.788 63.810 63.100 -0.129 0.000 0.787 286 P CB 0.487 32.180 31.700 -0.011 0.000 0.802 287 D N -0.169 120.222 120.400 -0.016 0.000 2.348 287 D HA -0.036 4.602 4.640 -0.003 0.000 0.211 287 D C 0.258 176.554 176.300 -0.008 0.000 0.998 287 D CA 0.645 54.645 54.000 -0.001 0.000 0.873 287 D CB -0.347 40.465 40.800 0.021 0.000 0.925 287 D HN 0.156 nan 8.370 nan 0.000 0.524 288 D N 1.155 121.539 120.400 -0.027 0.000 2.977 288 D HA 0.085 4.724 4.640 -0.003 0.000 0.241 288 D C -0.002 176.272 176.300 -0.044 0.000 1.206 288 D CA 0.076 54.064 54.000 -0.021 0.000 0.902 288 D CB -0.093 40.700 40.800 -0.012 0.000 1.131 288 D HN 0.128 nan 8.370 nan 0.000 0.447 289 L N 0.423 121.620 121.223 -0.042 0.000 2.401 289 L HA 0.353 4.691 4.340 -0.003 0.000 0.266 289 L C -1.095 175.795 176.870 0.033 0.000 0.991 289 L CA -0.435 54.367 54.840 -0.063 0.000 0.818 289 L CB 2.241 44.173 42.059 -0.211 0.000 1.321 289 L HN -0.153 nan 8.230 nan 0.000 0.413 290 Q N 4.545 124.396 119.800 0.086 0.000 2.389 290 Q HA 0.533 4.871 4.340 -0.003 0.000 0.277 290 Q C -2.553 173.560 176.000 0.187 0.000 1.082 290 Q CA -1.966 53.918 55.803 0.134 0.000 0.810 290 Q CB 2.374 31.160 28.738 0.080 0.000 1.374 290 Q HN 0.383 nan 8.270 nan 0.000 0.422 291 P HA -0.012 nan 4.420 nan 0.000 0.271 291 P C -0.870 176.386 177.300 -0.074 0.000 1.216 291 P CA -0.245 62.757 63.100 -0.162 0.000 0.776 291 P CB 0.323 31.936 31.700 -0.145 0.000 0.881 292 F N 2.917 122.690 119.950 -0.295 0.000 2.608 292 F HA 0.074 4.599 4.527 -0.003 0.000 0.380 292 F C 0.534 176.246 175.800 -0.147 0.000 1.083 292 F CA 0.586 58.454 58.000 -0.219 0.000 1.266 292 F CB 0.017 38.839 39.000 -0.297 0.000 1.076 292 F HN 0.193 nan 8.300 nan 0.000 0.574 293 D N 8.460 128.418 120.400 -0.736 0.000 2.440 293 D HA 0.328 4.967 4.640 -0.003 0.000 0.252 293 D C -2.083 173.727 176.300 -0.818 0.000 1.180 293 D CA -2.339 51.326 54.000 -0.558 0.000 0.894 293 D CB 1.744 42.386 40.800 -0.264 0.000 1.111 293 D HN 0.166 nan 8.370 nan 0.000 0.544 294 P HA -0.111 nan 4.420 nan 0.000 0.216 294 P C 0.913 178.117 177.300 -0.159 0.000 1.150 294 P CA 1.088 63.906 63.100 -0.471 0.000 0.837 294 P CB 0.564 32.187 31.700 -0.128 0.000 0.786 295 E N -0.723 119.391 120.200 -0.143 0.000 2.076 295 E HA -0.034 4.315 4.350 -0.003 0.000 0.190 295 E C 2.111 178.674 176.600 -0.063 0.000 0.979 295 E CA 0.903 57.260 56.400 -0.072 0.000 0.807 295 E CB -0.453 29.206 29.700 -0.069 0.000 0.761 295 E HN 0.110 nan 8.360 nan 0.000 0.454 296 A N 0.725 123.493 122.820 -0.087 0.000 2.015 296 A HA -0.160 4.158 4.320 -0.003 0.000 0.219 296 A C 1.876 179.446 177.584 -0.024 0.000 1.163 296 A CA 0.812 52.814 52.037 -0.058 0.000 0.646 296 A CB -0.544 18.418 19.000 -0.064 0.000 0.806 296 A HN 0.313 nan 8.150 nan 0.000 0.448 297 F N 0.256 120.091 119.950 -0.192 0.000 2.163 297 F HA -0.076 4.449 4.527 -0.003 0.000 0.297 297 F C 2.143 177.922 175.800 -0.035 0.000 1.094 297 F CA 1.717 59.648 58.000 -0.115 0.000 1.290 297 F CB -0.090 38.807 39.000 -0.171 0.000 1.017 297 F HN 0.018 nan 8.300 nan 0.000 0.483 298 V N 0.352 120.266 119.914 -0.001 0.000 2.453 298 V HA -0.235 3.884 4.120 -0.003 0.000 0.247 298 V C 2.280 178.322 176.094 -0.087 0.000 1.048 298 V CA 1.937 64.210 62.300 -0.046 0.000 1.049 298 V CB -0.614 31.237 31.823 0.047 0.000 0.672 298 V HN 0.363 nan 8.190 nan 0.000 0.457 299 E N 1.386 121.545 120.200 -0.068 0.000 2.038 299 E HA -0.236 4.113 4.350 -0.003 0.000 0.195 299 E C 2.116 178.675 176.600 -0.069 0.000 1.000 299 E CA 2.063 58.431 56.400 -0.053 0.000 0.803 299 E CB -0.535 29.137 29.700 -0.046 0.000 0.750 299 E HN 0.478 nan 8.360 nan 0.000 0.448 300 A N 0.604 123.355 122.820 -0.116 0.000 1.972 300 A HA -0.116 4.202 4.320 -0.003 0.000 0.219 300 A C 2.357 179.831 177.584 -0.184 0.000 1.169 300 A CA 1.372 53.330 52.037 -0.132 0.000 0.635 300 A CB -0.834 18.087 19.000 -0.132 0.000 0.810 300 A HN 0.432 nan 8.150 nan 0.000 0.446 301 L N -0.781 120.261 121.223 -0.302 0.000 2.083 301 L HA -0.104 4.234 4.340 -0.003 0.000 0.209 301 L C 1.969 178.769 176.870 -0.117 0.000 1.083 301 L CA 1.383 56.049 54.840 -0.290 0.000 0.752 301 L CB -0.093 41.734 42.059 -0.387 0.000 0.899 301 L HN 0.416 nan 8.230 nan 0.000 0.433 302 L N -1.327 119.867 121.223 -0.048 0.000 2.585 302 L HA 0.114 4.452 4.340 -0.003 0.000 0.226 302 L C 1.112 178.010 176.870 0.048 0.000 1.113 302 L CA -0.343 54.523 54.840 0.043 0.000 0.876 302 L CB -0.183 41.978 42.059 0.170 0.000 1.072 302 L HN 0.186 nan 8.230 nan 0.000 0.468 303 E N 0.000 120.206 120.200 0.010 0.000 2.725 303 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 303 E CA 0.000 56.407 56.400 0.012 0.000 0.976 303 E CB 0.000 29.694 29.700 -0.010 0.000 0.812 303 E HN 0.000 nan 8.360 nan 0.000 0.440