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 3kyd_1_A DATA FIRST_RESID 25 DATA SEQUENCE LWGLEAQKRL RASRVLLVGL KGLGAEIAKN LILAGVKGLT MLDHEQVTPE DATA SEQUENCE DPGAQFLIRT GSVGRNRAEA SLERAQNLNP MVDVKVDTED IEKKPESFFT DATA SEQUENCE QFDAVCLTCC SRDVIVKVDQ ICHKNSIKFF TGDVFGYHGY TFANLGEHEF DATA SEQUENCE VEEKTKVAKX XXXXXXXXXX XXXXXXXXXT TMVKKKVVFC PVKEALEVDW DATA SEQUENCE SSEKAKAALK RTTSDYFLLQ VLLKFRTDKG RDPSSDTYEE DSELLLQIRN DATA SEQUENCE DVLDSLGISP DLLPEDFVRY CFSEMAPVCA VVGGILAQEI VKALSQRDPP DATA SEQUENCE HNNFFFFDGM KGNGIVECLG P 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 25 L HA 0.000 nan 4.340 nan 0.000 0.249 25 L C 0.000 177.027 176.870 0.262 0.000 1.165 25 L CA 0.000 54.920 54.840 0.133 0.000 0.813 25 L CB 0.000 42.126 42.059 0.112 0.000 0.961 26 W N -0.715 120.586 121.300 0.002 0.000 3.003 26 W HA 0.460 5.121 4.660 0.001 0.000 0.362 26 W C 0.585 177.109 176.519 0.008 0.000 1.213 26 W CA -0.112 57.236 57.345 0.005 0.000 1.157 26 W CB 1.679 31.140 29.460 0.003 0.000 1.493 26 W HN -0.091 nan 8.180 nan 0.000 0.589 27 G N 1.128 109.294 108.800 -1.056 0.000 2.586 27 G HA2 -0.194 3.766 3.960 0.001 0.000 0.215 27 G HA3 -0.194 3.766 3.960 0.001 0.000 0.215 27 G C 0.775 175.563 174.900 -0.187 0.000 1.128 27 G CA 0.736 45.450 45.100 -0.643 0.000 0.774 27 G HN 0.230 nan 8.290 nan 0.000 0.543 28 L N -0.107 121.186 121.223 0.116 0.000 2.240 28 L HA 0.218 4.559 4.340 0.001 0.000 0.211 28 L C 2.450 179.382 176.870 0.104 0.000 1.106 28 L CA 1.319 56.279 54.840 0.200 0.000 0.793 28 L CB -0.034 42.225 42.059 0.333 0.000 0.927 28 L HN 0.317 nan 8.230 nan 0.000 0.446 29 E N -0.608 119.646 120.200 0.089 0.000 2.152 29 E HA -0.179 4.172 4.350 0.001 0.000 0.192 29 E C 2.072 178.682 176.600 0.016 0.000 0.983 29 E CA 0.846 57.277 56.400 0.052 0.000 0.818 29 E CB 0.021 29.754 29.700 0.055 0.000 0.758 29 E HN 0.576 nan 8.360 nan 0.000 0.467 30 A N 0.798 123.611 122.820 -0.012 0.000 1.969 30 A HA -0.229 4.091 4.320 0.001 0.000 0.218 30 A C 2.046 179.622 177.584 -0.014 0.000 1.169 30 A CA 1.606 53.629 52.037 -0.023 0.000 0.635 30 A CB -0.436 18.530 19.000 -0.057 0.000 0.810 30 A HN 0.254 nan 8.150 nan 0.000 0.445 31 Q N 0.923 120.720 119.800 -0.005 0.000 2.046 31 Q HA -0.193 4.147 4.340 0.001 0.000 0.200 31 Q C 1.960 177.964 176.000 0.008 0.000 0.975 31 Q CA 2.402 58.207 55.803 0.003 0.000 0.836 31 Q CB -0.347 28.403 28.738 0.020 0.000 0.896 31 Q HN 0.754 nan 8.270 nan 0.000 0.428 32 K N -0.751 119.659 120.400 0.017 0.000 2.217 32 K HA -0.116 4.204 4.320 0.001 0.000 0.202 32 K C 2.133 178.740 176.600 0.010 0.000 1.051 32 K CA 1.076 57.372 56.287 0.016 0.000 0.952 32 K CB -0.189 32.324 32.500 0.022 0.000 0.736 32 K HN 0.071 nan 8.250 nan 0.000 0.453 33 R N 0.587 121.092 120.500 0.009 0.000 2.090 33 R HA -0.045 4.296 4.340 0.001 0.000 0.228 33 R C 2.238 178.542 176.300 0.007 0.000 1.110 33 R CA 0.921 57.026 56.100 0.009 0.000 0.973 33 R CB -0.217 30.089 30.300 0.009 0.000 0.869 33 R HN 0.312 nan 8.270 nan 0.000 0.440 34 L N 0.907 122.130 121.223 0.000 0.000 2.056 34 L HA -0.062 4.279 4.340 0.001 0.000 0.207 34 L C 1.772 178.639 176.870 -0.005 0.000 1.078 34 L CA 1.724 56.559 54.840 -0.007 0.000 0.749 34 L CB -0.162 41.885 42.059 -0.020 0.000 0.901 34 L HN 0.037 nan 8.230 nan 0.000 0.433 35 R N -0.584 119.914 120.500 -0.002 0.000 2.339 35 R HA 0.091 4.432 4.340 0.001 0.000 0.199 35 R C 1.422 177.724 176.300 0.003 0.000 1.018 35 R CA 0.602 56.701 56.100 -0.000 0.000 1.036 35 R CB -0.242 30.059 30.300 0.002 0.000 0.899 35 R HN 0.470 nan 8.270 nan 0.000 0.473 36 A N -0.067 122.756 122.820 0.005 0.000 2.431 36 A HA 0.219 4.540 4.320 0.001 0.000 0.239 36 A C 0.125 177.715 177.584 0.010 0.000 1.230 36 A CA -0.227 51.814 52.037 0.006 0.000 0.928 36 A CB 0.650 19.653 19.000 0.005 0.000 1.006 36 A HN 0.023 nan 8.150 nan 0.000 0.520 37 S N 0.588 116.297 115.700 0.014 0.000 2.508 37 S HA 0.516 4.986 4.470 0.001 0.000 0.284 37 S C -0.027 174.599 174.600 0.043 0.000 1.192 37 S CA -0.497 57.719 58.200 0.027 0.000 1.070 37 S CB 1.073 64.287 63.200 0.023 0.000 1.004 37 S HN 0.474 nan 8.310 nan 0.000 0.493 38 R N 1.789 122.337 120.500 0.080 0.000 2.338 38 R HA 0.582 4.923 4.340 0.001 0.000 0.317 38 R C -1.280 175.163 176.300 0.238 0.000 0.968 38 R CA -0.476 55.718 56.100 0.156 0.000 0.849 38 R CB 1.431 31.826 30.300 0.159 0.000 1.128 38 R HN 0.375 nan 8.270 nan 0.000 0.448 39 V N 4.560 124.556 119.914 0.136 0.000 2.628 39 V HA 0.367 4.487 4.120 0.001 0.000 0.306 39 V C -0.193 175.731 176.094 -0.282 0.000 1.045 39 V CA -0.897 61.389 62.300 -0.023 0.000 0.905 39 V CB 2.136 33.914 31.823 -0.075 0.000 0.997 39 V HN 0.556 nan 8.190 nan 0.000 0.436 40 L N 5.516 126.391 121.223 -0.580 0.000 2.272 40 L HA 0.606 4.947 4.340 0.001 0.000 0.289 40 L C -1.171 175.510 176.870 -0.316 0.000 1.032 40 L CA -0.544 53.822 54.840 -0.790 0.000 0.810 40 L CB 1.409 42.737 42.059 -1.219 0.000 1.205 40 L HN 0.636 nan 8.230 nan 0.000 0.422 41 L N 6.434 127.530 121.223 -0.213 0.000 2.325 41 L HA 0.500 4.841 4.340 0.001 0.000 0.281 41 L C -1.014 175.816 176.870 -0.067 0.000 1.004 41 L CA -0.252 54.513 54.840 -0.124 0.000 0.823 41 L CB 1.805 43.795 42.059 -0.115 0.000 1.236 41 L HN 0.312 nan 8.230 nan 0.000 0.415 42 V N 4.780 124.675 119.914 -0.032 0.000 2.398 42 V HA 0.850 4.971 4.120 0.001 0.000 0.286 42 V C 0.446 176.540 176.094 -0.001 0.000 1.026 42 V CA 0.022 62.329 62.300 0.011 0.000 0.868 42 V CB 0.914 32.777 31.823 0.066 0.000 0.982 42 V HN 1.067 nan 8.190 nan 0.000 0.443 43 G N 5.122 113.923 108.800 0.001 0.000 3.251 43 G HA2 -0.109 3.852 3.960 0.001 0.000 0.680 43 G HA3 -0.109 3.852 3.960 0.001 0.000 0.680 43 G C -0.721 174.157 174.900 -0.036 0.000 1.129 43 G CA -0.863 44.233 45.100 -0.007 0.000 0.994 43 G HN 0.523 nan 8.290 nan 0.000 0.450 44 L N 2.770 123.968 121.223 -0.040 0.000 3.048 44 L HA 0.278 4.619 4.340 0.001 0.000 0.234 44 L C 1.355 178.178 176.870 -0.079 0.000 1.318 44 L CA 0.336 55.133 54.840 -0.071 0.000 1.109 44 L CB -0.371 41.643 42.059 -0.074 0.000 1.480 44 L HN 0.553 nan 8.230 nan 0.000 0.495 45 K N -0.627 119.734 120.400 -0.065 0.000 2.842 45 K HA 0.385 4.705 4.320 0.001 0.000 0.310 45 K C 1.379 177.933 176.600 -0.077 0.000 0.992 45 K CA 0.099 56.348 56.287 -0.063 0.000 1.207 45 K CB 0.267 32.743 32.500 -0.040 0.000 1.478 45 K HN 0.134 nan 8.250 nan 0.000 0.601 46 G N 1.274 110.044 108.800 -0.050 0.000 2.529 46 G HA2 -0.268 3.693 3.960 0.001 0.000 0.219 46 G HA3 -0.268 3.693 3.960 0.001 0.000 0.219 46 G C 1.402 176.291 174.900 -0.018 0.000 1.177 46 G CA 1.152 46.238 45.100 -0.023 0.000 0.773 46 G HN 0.326 nan 8.290 nan 0.000 0.573 47 L N 1.549 122.751 121.223 -0.035 0.000 2.056 47 L HA 0.186 4.527 4.340 0.001 0.000 0.207 47 L C 2.842 179.680 176.870 -0.052 0.000 1.078 47 L CA 2.406 57.224 54.840 -0.036 0.000 0.749 47 L CB -1.078 40.946 42.059 -0.058 0.000 0.901 47 L HN 0.182 nan 8.230 nan 0.000 0.433 48 G N -1.077 107.680 108.800 -0.071 0.000 2.422 48 G HA2 -0.243 3.717 3.960 0.001 0.000 0.218 48 G HA3 -0.243 3.717 3.960 0.001 0.000 0.218 48 G C 1.624 176.462 174.900 -0.104 0.000 1.146 48 G CA 0.853 45.902 45.100 -0.085 0.000 0.769 48 G HN 0.644 nan 8.290 nan 0.000 0.547 49 A N 0.922 123.654 122.820 -0.148 0.000 1.873 49 A HA -0.109 4.212 4.320 0.001 0.000 0.218 49 A C 2.244 179.770 177.584 -0.098 0.000 1.193 49 A CA 2.063 53.934 52.037 -0.277 0.000 0.629 49 A CB -0.406 18.280 19.000 -0.524 0.000 0.826 49 A HN 0.317 nan 8.150 nan 0.000 0.447 50 E N -0.268 119.963 120.200 0.052 0.000 2.077 50 E HA -0.163 4.188 4.350 0.001 0.000 0.193 50 E C 2.047 178.673 176.600 0.043 0.000 0.989 50 E CA 1.264 57.754 56.400 0.149 0.000 0.800 50 E CB -0.411 29.350 29.700 0.102 0.000 0.746 50 E HN 0.742 nan 8.360 nan 0.000 0.452 51 I N 1.157 121.710 120.570 -0.028 0.000 2.179 51 I HA -0.260 3.910 4.170 0.001 0.000 0.242 51 I C 2.576 178.650 176.117 -0.071 0.000 1.088 51 I CA 1.055 62.309 61.300 -0.076 0.000 1.357 51 I CB -0.388 37.545 38.000 -0.113 0.000 1.051 51 I HN 0.000 nan 8.210 nan 0.000 0.409 52 A N 0.917 123.698 122.820 -0.065 0.000 1.859 52 A HA -0.299 4.022 4.320 0.001 0.000 0.217 52 A C 2.415 179.986 177.584 -0.021 0.000 1.198 52 A CA 2.108 54.110 52.037 -0.058 0.000 0.629 52 A CB -0.699 18.257 19.000 -0.074 0.000 0.830 52 A HN 0.301 nan 8.150 nan 0.000 0.446 53 K N -0.213 120.205 120.400 0.030 0.000 2.074 53 K HA -0.236 4.085 4.320 0.001 0.000 0.209 53 K C 1.659 178.278 176.600 0.032 0.000 1.048 53 K CA 2.061 58.401 56.287 0.088 0.000 0.926 53 K CB -0.472 32.185 32.500 0.263 0.000 0.713 53 K HN 0.490 nan 8.250 nan 0.000 0.444 54 N N 1.047 119.749 118.700 0.003 0.000 2.080 54 N HA -0.108 4.632 4.740 0.001 0.000 0.189 54 N C 2.076 177.552 175.510 -0.055 0.000 1.036 54 N CA 1.099 54.128 53.050 -0.036 0.000 0.846 54 N CB -0.407 38.043 38.487 -0.062 0.000 1.015 54 N HN 0.199 nan 8.380 nan 0.000 0.423 55 L N 0.677 121.858 121.223 -0.070 0.000 2.083 55 L HA -0.075 4.266 4.340 0.001 0.000 0.209 55 L C 2.173 179.013 176.870 -0.051 0.000 1.083 55 L CA 0.775 55.567 54.840 -0.080 0.000 0.752 55 L CB -0.382 41.616 42.059 -0.102 0.000 0.899 55 L HN 0.097 nan 8.230 nan 0.000 0.433 56 I N -0.258 120.291 120.570 -0.034 0.000 2.142 56 I HA -0.324 3.847 4.170 0.001 0.000 0.240 56 I C 2.447 178.554 176.117 -0.016 0.000 1.078 56 I CA 1.403 62.691 61.300 -0.019 0.000 1.343 56 I CB -0.269 37.727 38.000 -0.007 0.000 1.046 56 I HN 0.180 nan 8.210 nan 0.000 0.405 57 L N 0.490 121.704 121.223 -0.014 0.000 2.079 57 L HA -0.236 4.105 4.340 0.001 0.000 0.210 57 L C 2.779 179.635 176.870 -0.023 0.000 1.081 57 L CA 1.288 56.119 54.840 -0.015 0.000 0.752 57 L CB -0.687 41.363 42.059 -0.015 0.000 0.896 57 L HN 0.278 nan 8.230 nan 0.000 0.433 58 A N -0.351 122.449 122.820 -0.034 0.000 1.972 58 A HA 0.048 4.369 4.320 0.001 0.000 0.219 58 A C 1.640 179.206 177.584 -0.030 0.000 1.169 58 A CA 1.278 53.291 52.037 -0.040 0.000 0.635 58 A CB -0.603 18.362 19.000 -0.058 0.000 0.810 58 A HN 0.571 nan 8.150 nan 0.000 0.446 59 G N -0.868 107.917 108.800 -0.025 0.000 2.392 59 G HA2 0.053 4.014 3.960 0.001 0.000 0.215 59 G HA3 0.053 4.014 3.960 0.001 0.000 0.215 59 G C 0.112 175.003 174.900 -0.016 0.000 1.097 59 G CA 0.128 45.218 45.100 -0.017 0.000 0.840 59 G HN 1.644 nan 8.290 nan 0.000 0.492 60 V N -1.787 118.116 119.914 -0.019 0.000 3.096 60 V HA 0.471 4.592 4.120 0.001 0.000 0.306 60 V C 1.897 177.990 176.094 -0.001 0.000 1.088 60 V CA 0.739 63.032 62.300 -0.013 0.000 1.129 60 V CB 1.252 33.064 31.823 -0.018 0.000 1.014 60 V HN 0.375 nan 8.190 nan 0.000 0.486 61 K N 1.954 122.358 120.400 0.006 0.000 2.103 61 K HA 0.080 4.401 4.320 0.001 0.000 0.207 61 K C 0.748 177.358 176.600 0.016 0.000 1.048 61 K CA 1.487 57.779 56.287 0.010 0.000 0.930 61 K CB -0.255 32.251 32.500 0.010 0.000 0.716 61 K HN 1.161 nan 8.250 nan 0.000 0.444 62 G N -0.101 108.716 108.800 0.027 0.000 2.579 62 G HA2 0.436 4.396 3.960 0.001 0.000 0.292 62 G HA3 0.436 4.396 3.960 0.001 0.000 0.292 62 G C -2.415 172.517 174.900 0.054 0.000 1.484 62 G CA -0.823 44.301 45.100 0.040 0.000 0.813 62 G HN 0.097 nan 8.290 nan 0.000 0.515 63 L N 0.452 121.702 121.223 0.045 0.000 2.436 63 L HA 0.817 5.158 4.340 0.001 0.000 0.268 63 L C -0.348 176.546 176.870 0.039 0.000 0.974 63 L CA -0.259 54.594 54.840 0.022 0.000 0.826 63 L CB 2.520 44.568 42.059 -0.019 0.000 1.291 63 L HN 0.527 nan 8.230 nan 0.000 0.406 64 T N 6.115 120.685 114.554 0.025 0.000 2.756 64 T HA 0.515 4.865 4.350 0.001 0.000 0.290 64 T C -0.102 174.585 174.700 -0.023 0.000 0.985 64 T CA -0.222 61.910 62.100 0.053 0.000 0.955 64 T CB 0.654 69.640 68.868 0.196 0.000 0.930 64 T HN 0.511 nan 8.240 nan 0.000 0.451 65 M N 4.059 123.662 119.600 0.003 0.000 2.084 65 M HA 0.413 4.894 4.480 0.001 0.000 0.351 65 M C -0.611 175.696 176.300 0.012 0.000 1.240 65 M CA -0.493 54.797 55.300 -0.015 0.000 1.083 65 M CB 0.984 33.568 32.600 -0.027 0.000 1.593 65 M HN 0.377 nan 8.290 nan 0.000 0.463 66 L N 4.142 125.371 121.223 0.011 0.000 2.298 66 L HA 0.553 4.894 4.340 0.001 0.000 0.284 66 L C -1.269 175.614 176.870 0.023 0.000 1.013 66 L CA -0.100 54.758 54.840 0.030 0.000 0.824 66 L CB 0.748 42.839 42.059 0.053 0.000 1.221 66 L HN 0.592 nan 8.230 nan 0.000 0.418 67 D N 1.705 122.120 120.400 0.025 0.000 2.947 67 D HA 0.133 4.773 4.640 0.001 0.000 0.224 67 D C -0.432 175.904 176.300 0.060 0.000 1.230 67 D CA -0.331 53.692 54.000 0.037 0.000 0.871 67 D CB 1.863 42.667 40.800 0.007 0.000 1.671 67 D HN 0.649 nan 8.370 nan 0.000 0.507 68 H N 1.453 120.515 119.070 -0.013 0.000 2.562 68 H HA 0.179 4.736 4.556 0.001 0.000 0.267 68 H C 0.020 175.343 175.328 -0.008 0.000 0.959 68 H CA 0.570 56.610 56.048 -0.014 0.000 1.204 68 H CB 0.668 30.423 29.762 -0.012 0.000 1.430 68 H HN 0.220 nan 8.280 nan 0.000 0.545 69 E N 0.729 120.936 120.200 0.011 0.000 2.318 69 E HA 0.150 4.501 4.350 0.001 0.000 0.265 69 E C -0.356 176.211 176.600 -0.054 0.000 1.069 69 E CA -0.378 56.012 56.400 -0.017 0.000 0.893 69 E CB 1.302 31.016 29.700 0.025 0.000 1.076 69 E HN 0.472 nan 8.360 nan 0.000 0.414 70 Q N 0.104 119.876 119.800 -0.048 0.000 2.205 70 Q HA 0.343 4.684 4.340 0.001 0.000 0.249 70 Q C -0.492 175.492 176.000 -0.026 0.000 0.948 70 Q CA -0.786 54.991 55.803 -0.044 0.000 0.895 70 Q CB 1.715 30.427 28.738 -0.044 0.000 1.249 70 Q HN 0.222 nan 8.270 nan 0.000 0.458 71 V N 2.480 122.378 119.914 -0.026 0.000 2.540 71 V HA 0.023 4.143 4.120 0.001 0.000 0.297 71 V C 0.485 176.572 176.094 -0.011 0.000 1.024 71 V CA 0.221 62.509 62.300 -0.020 0.000 1.105 71 V CB 0.119 31.929 31.823 -0.023 0.000 0.938 71 V HN 0.892 nan 8.190 nan 0.000 0.482 72 T N 4.267 118.818 114.554 -0.004 0.000 2.927 72 T HA 0.379 4.729 4.350 0.001 0.000 0.281 72 T C -1.620 173.082 174.700 0.005 0.000 0.998 72 T CA -2.027 60.075 62.100 0.003 0.000 1.019 72 T CB 1.453 70.328 68.868 0.011 0.000 1.061 72 T HN 0.397 nan 8.240 nan 0.000 0.518 73 P HA -0.187 nan 4.420 nan 0.000 0.218 73 P C 0.958 178.265 177.300 0.010 0.000 1.152 73 P CA 1.369 64.474 63.100 0.009 0.000 0.857 73 P CB -0.011 31.696 31.700 0.012 0.000 0.787 74 E N -1.421 118.787 120.200 0.013 0.000 2.405 74 E HA 0.079 4.430 4.350 0.001 0.000 0.214 74 E C 0.132 176.740 176.600 0.012 0.000 1.101 74 E CA 0.088 56.498 56.400 0.016 0.000 1.254 74 E CB -0.269 29.444 29.700 0.022 0.000 1.240 74 E HN 0.211 nan 8.360 nan 0.000 0.439 75 D N 0.503 120.907 120.400 0.006 0.000 2.531 75 D HA 0.087 4.727 4.640 0.001 0.000 0.263 75 D C -1.098 175.199 176.300 -0.005 0.000 1.057 75 D CA -0.177 53.821 54.000 -0.002 0.000 0.909 75 D CB -0.286 40.508 40.800 -0.010 0.000 1.236 75 D HN 0.130 nan 8.370 nan 0.000 0.494 76 P HA -0.093 nan 4.420 nan 0.000 0.216 76 P C 1.479 178.789 177.300 0.016 0.000 1.153 76 P CA 1.658 64.759 63.100 0.001 0.000 0.858 76 P CB -0.015 31.687 31.700 0.004 0.000 0.789 77 G N 0.306 109.119 108.800 0.022 0.000 2.575 77 G HA2 -0.226 3.735 3.960 0.001 0.000 0.215 77 G HA3 -0.226 3.735 3.960 0.001 0.000 0.215 77 G C 1.697 176.628 174.900 0.052 0.000 1.262 77 G CA 1.133 46.255 45.100 0.036 0.000 0.807 77 G HN 0.308 nan 8.290 nan 0.000 0.567 78 A N -1.247 121.597 122.820 0.040 0.000 2.084 78 A HA -0.016 4.305 4.320 0.001 0.000 0.221 78 A C 1.689 179.306 177.584 0.057 0.000 1.161 78 A CA 1.344 53.410 52.037 0.049 0.000 0.653 78 A CB -0.117 18.900 19.000 0.029 0.000 0.802 78 A HN 0.366 nan 8.150 nan 0.000 0.457 79 Q N -0.385 119.422 119.800 0.011 0.000 2.394 79 Q HA 0.391 4.731 4.340 0.001 0.000 0.259 79 Q C 0.105 176.058 176.000 -0.079 0.000 1.021 79 Q CA -0.562 55.190 55.803 -0.085 0.000 0.805 79 Q CB 0.901 29.566 28.738 -0.122 0.000 1.226 79 Q HN 0.583 nan 8.270 nan 0.000 0.476 80 F N 2.026 121.969 119.950 -0.012 0.000 2.661 80 F HA 0.070 4.597 4.527 0.000 0.000 0.298 80 F C 0.810 176.603 175.800 -0.012 0.000 1.137 80 F CA 0.329 58.322 58.000 -0.012 0.000 1.454 80 F CB -0.132 38.861 39.000 -0.013 0.000 1.103 80 F HN 0.380 nan 8.300 nan 0.000 0.577 81 L N 0.845 121.821 121.223 -0.411 0.000 2.558 81 L HA 0.158 4.499 4.340 0.001 0.000 0.225 81 L C 0.423 177.225 176.870 -0.114 0.000 1.128 81 L CA -0.097 54.607 54.840 -0.226 0.000 0.868 81 L CB -0.196 41.659 42.059 -0.339 0.000 1.006 81 L HN 0.064 nan 8.230 nan 0.000 0.454 82 I N 0.609 121.118 120.570 -0.101 0.000 2.353 82 I HA 0.216 4.387 4.170 0.001 0.000 0.293 82 I C 0.466 176.573 176.117 -0.016 0.000 0.992 82 I CA -0.328 60.939 61.300 -0.055 0.000 1.268 82 I CB 1.249 39.214 38.000 -0.058 0.000 1.387 82 I HN 0.069 nan 8.210 nan 0.000 0.478 83 R N 2.672 123.166 120.500 -0.010 0.000 2.539 83 R HA 0.269 4.610 4.340 0.001 0.000 0.275 83 R C 0.209 176.510 176.300 0.002 0.000 1.077 83 R CA -0.389 55.713 56.100 0.002 0.000 1.097 83 R CB 0.454 30.755 30.300 0.001 0.000 1.018 83 R HN 0.690 nan 8.270 nan 0.000 0.483 84 T N -0.381 114.178 114.554 0.008 0.000 2.751 84 T HA 0.378 4.728 4.350 0.001 0.000 0.290 84 T C 0.951 175.653 174.700 0.004 0.000 0.919 84 T CA 0.056 62.160 62.100 0.007 0.000 1.136 84 T CB 0.747 69.622 68.868 0.011 0.000 0.875 84 T HN 0.833 nan 8.240 nan 0.000 0.532 85 G N 2.025 110.826 108.800 0.001 0.000 2.189 85 G HA2 -0.105 3.856 3.960 0.001 0.000 0.113 85 G HA3 -0.105 3.856 3.960 0.001 0.000 0.113 85 G C 0.335 175.233 174.900 -0.004 0.000 1.038 85 G CA -0.161 44.939 45.100 -0.001 0.000 0.704 85 G HN 0.797 nan 8.290 nan 0.000 0.490 86 S N -0.534 115.162 115.700 -0.007 0.000 2.730 86 S HA 0.324 4.794 4.470 0.001 0.000 0.244 86 S C 0.767 175.360 174.600 -0.013 0.000 1.022 86 S CA -0.052 58.141 58.200 -0.011 0.000 1.014 86 S CB 1.401 64.591 63.200 -0.015 0.000 0.963 86 S HN 0.496 nan 8.310 nan 0.000 0.540 87 V N 2.588 122.496 119.914 -0.009 0.000 2.485 87 V HA 0.413 4.533 4.120 0.001 0.000 0.287 87 V C 1.410 177.497 176.094 -0.011 0.000 1.022 87 V CA 1.329 63.624 62.300 -0.009 0.000 1.067 87 V CB 0.076 31.897 31.823 -0.004 0.000 0.967 87 V HN 0.689 nan 8.190 nan 0.000 0.479 88 G N 4.352 113.144 108.800 -0.015 0.000 2.218 88 G HA2 -0.192 3.768 3.960 0.001 0.000 0.216 88 G HA3 -0.192 3.768 3.960 0.001 0.000 0.216 88 G C 0.390 175.274 174.900 -0.026 0.000 0.994 88 G CA 0.095 45.184 45.100 -0.018 0.000 0.637 88 G HN 0.643 nan 8.290 nan 0.000 0.505 89 R N 0.993 121.477 120.500 -0.027 0.000 2.486 89 R HA 0.385 4.726 4.340 0.001 0.000 0.286 89 R C 0.303 176.578 176.300 -0.041 0.000 0.999 89 R CA -0.579 55.502 56.100 -0.032 0.000 0.993 89 R CB 0.410 30.694 30.300 -0.026 0.000 1.084 89 R HN 0.231 nan 8.270 nan 0.000 0.487 90 N N 2.592 121.261 118.700 -0.051 0.000 2.357 90 N HA -0.121 4.620 4.740 0.001 0.000 0.257 90 N C 0.722 176.204 175.510 -0.047 0.000 1.250 90 N CA 0.551 53.565 53.050 -0.061 0.000 0.862 90 N CB 0.820 39.265 38.487 -0.069 0.000 1.066 90 N HN 0.603 nan 8.380 nan 0.000 0.468 91 R N 3.477 123.949 120.500 -0.046 0.000 2.096 91 R HA -0.127 4.214 4.340 0.001 0.000 0.235 91 R C 1.890 178.161 176.300 -0.048 0.000 1.127 91 R CA 1.935 58.009 56.100 -0.044 0.000 0.968 91 R CB -0.221 30.056 30.300 -0.038 0.000 0.861 91 R HN 0.750 nan 8.270 nan 0.000 0.440 92 A N 0.058 122.854 122.820 -0.039 0.000 1.897 92 A HA -0.144 4.176 4.320 0.001 0.000 0.215 92 A C 1.966 179.531 177.584 -0.032 0.000 1.181 92 A CA 1.459 53.475 52.037 -0.035 0.000 0.620 92 A CB -0.417 18.572 19.000 -0.019 0.000 0.821 92 A HN 0.415 nan 8.150 nan 0.000 0.443 93 E N 0.469 120.651 120.200 -0.029 0.000 2.077 93 E HA -0.086 4.265 4.350 0.001 0.000 0.193 93 E C 1.863 178.447 176.600 -0.027 0.000 0.989 93 E CA 1.584 57.969 56.400 -0.024 0.000 0.800 93 E CB -0.395 29.290 29.700 -0.025 0.000 0.746 93 E HN 0.463 nan 8.360 nan 0.000 0.452 94 A N -0.446 122.354 122.820 -0.034 0.000 2.168 94 A HA -0.023 4.298 4.320 0.001 0.000 0.215 94 A C 2.182 179.740 177.584 -0.044 0.000 1.152 94 A CA 1.329 53.345 52.037 -0.035 0.000 0.716 94 A CB -0.229 18.750 19.000 -0.036 0.000 0.794 94 A HN 0.240 nan 8.150 nan 0.000 0.465 95 S N -0.766 114.901 115.700 -0.054 0.000 2.478 95 S HA 0.012 4.482 4.470 0.001 0.000 0.222 95 S C 1.690 176.259 174.600 -0.052 0.000 1.008 95 S CA 0.614 58.770 58.200 -0.073 0.000 0.928 95 S CB -0.213 62.929 63.200 -0.098 0.000 0.781 95 S HN 0.518 nan 8.310 nan 0.000 0.518 96 L N 2.520 123.723 121.223 -0.034 0.000 1.990 96 L HA -0.167 4.173 4.340 0.001 0.000 0.213 96 L C 2.241 179.103 176.870 -0.013 0.000 1.072 96 L CA 2.056 56.884 54.840 -0.020 0.000 0.755 96 L CB -0.607 41.446 42.059 -0.011 0.000 0.889 96 L HN 0.306 nan 8.230 nan 0.000 0.432 97 E N -1.026 119.168 120.200 -0.011 0.000 2.038 97 E HA -0.249 4.102 4.350 0.001 0.000 0.195 97 E C 2.336 178.937 176.600 0.002 0.000 1.000 97 E CA 1.212 57.610 56.400 -0.003 0.000 0.803 97 E CB -0.083 29.616 29.700 -0.002 0.000 0.750 97 E HN 0.391 nan 8.360 nan 0.000 0.448 98 R N -0.057 120.444 120.500 0.001 0.000 2.081 98 R HA -0.129 4.211 4.340 0.001 0.000 0.235 98 R C 2.335 178.647 176.300 0.021 0.000 1.131 98 R CA 1.120 57.230 56.100 0.017 0.000 0.960 98 R CB -0.619 29.694 30.300 0.021 0.000 0.856 98 R HN 0.234 nan 8.270 nan 0.000 0.436 99 A N 1.051 123.869 122.820 -0.003 0.000 1.902 99 A HA -0.249 4.071 4.320 0.001 0.000 0.217 99 A C 2.185 179.773 177.584 0.006 0.000 1.181 99 A CA 1.689 53.724 52.037 -0.003 0.000 0.623 99 A CB -0.440 18.542 19.000 -0.030 0.000 0.818 99 A HN 0.257 nan 8.150 nan 0.000 0.443 100 Q N 0.431 120.233 119.800 0.003 0.000 2.079 100 Q HA -0.130 4.211 4.340 0.001 0.000 0.200 100 Q C 1.880 177.886 176.000 0.009 0.000 0.974 100 Q CA 1.896 57.702 55.803 0.005 0.000 0.840 100 Q CB -0.562 28.178 28.738 0.004 0.000 0.898 100 Q HN 0.718 nan 8.270 nan 0.000 0.430 101 N N -0.458 118.250 118.700 0.012 0.000 2.334 101 N HA -0.154 4.586 4.740 0.001 0.000 0.187 101 N C 1.460 176.979 175.510 0.016 0.000 1.016 101 N CA 1.043 54.102 53.050 0.014 0.000 0.879 101 N CB -0.020 38.478 38.487 0.018 0.000 0.965 101 N HN 0.346 nan 8.380 nan 0.000 0.438 102 L N -0.436 120.800 121.223 0.021 0.000 2.093 102 L HA -0.052 4.289 4.340 0.001 0.000 0.208 102 L C 0.629 177.505 176.870 0.011 0.000 1.085 102 L CA 0.707 55.559 54.840 0.021 0.000 0.755 102 L CB -0.129 41.949 42.059 0.031 0.000 0.904 102 L HN 0.110 nan 8.230 nan 0.000 0.435 103 N N -1.590 117.114 118.700 0.008 0.000 2.655 103 N HA 0.159 4.900 4.740 0.001 0.000 0.277 103 N C -2.345 173.167 175.510 0.004 0.000 1.177 103 N CA -1.191 51.861 53.050 0.004 0.000 0.882 103 N CB 1.637 40.125 38.487 0.001 0.000 1.481 103 N HN -0.303 nan 8.380 nan 0.000 0.547 104 P HA 0.019 nan 4.420 nan 0.000 0.223 104 P C 1.435 178.736 177.300 0.003 0.000 1.151 104 P CA 0.788 63.890 63.100 0.004 0.000 0.787 104 P CB 0.307 32.009 31.700 0.003 0.000 0.788 105 M N -1.448 118.153 119.600 0.002 0.000 2.492 105 M HA 0.031 4.511 4.480 0.001 0.000 0.262 105 M C 0.426 176.728 176.300 0.003 0.000 1.090 105 M CA 0.391 55.692 55.300 0.002 0.000 1.110 105 M CB -0.664 31.936 32.600 0.001 0.000 1.407 105 M HN -0.249 nan 8.290 nan 0.000 0.470 106 V N 1.542 121.457 119.914 0.003 0.000 2.546 106 V HA 0.074 4.195 4.120 0.001 0.000 0.284 106 V C 0.438 176.537 176.094 0.008 0.000 1.050 106 V CA -0.802 61.500 62.300 0.004 0.000 0.981 106 V CB 1.385 33.209 31.823 0.001 0.000 0.990 106 V HN 0.140 nan 8.190 nan 0.000 0.474 107 D N 4.069 124.476 120.400 0.013 0.000 2.517 107 D HA 0.141 4.781 4.640 0.001 0.000 0.220 107 D C -0.340 175.976 176.300 0.026 0.000 1.158 107 D CA -0.048 53.963 54.000 0.018 0.000 0.992 107 D CB 0.805 41.616 40.800 0.019 0.000 1.058 107 D HN 0.278 nan 8.370 nan 0.000 0.516 108 V N 4.281 124.207 119.914 0.019 0.000 2.455 108 V HA 0.232 4.352 4.120 0.001 0.000 0.273 108 V C 0.756 176.867 176.094 0.028 0.000 1.045 108 V CA -0.114 62.197 62.300 0.019 0.000 0.976 108 V CB 1.037 32.864 31.823 0.008 0.000 0.993 108 V HN 0.246 nan 8.190 nan 0.000 0.475 109 K N 2.922 123.347 120.400 0.042 0.000 2.395 109 K HA 0.857 5.177 4.320 0.001 0.000 0.245 109 K C -1.085 175.547 176.600 0.053 0.000 1.017 109 K CA -0.817 55.503 56.287 0.055 0.000 0.852 109 K CB 2.688 35.239 32.500 0.084 0.000 1.311 109 K HN 0.558 nan 8.250 nan 0.000 0.452 110 V N -1.989 117.958 119.914 0.055 0.000 2.914 110 V HA 0.627 4.748 4.120 0.001 0.000 0.314 110 V C -1.158 174.977 176.094 0.070 0.000 1.084 110 V CA -0.688 61.640 62.300 0.047 0.000 0.963 110 V CB 1.991 33.826 31.823 0.019 0.000 1.025 110 V HN 0.749 nan 8.190 nan 0.000 0.432 111 D N 1.612 122.049 120.400 0.062 0.000 2.936 111 D HA 0.407 5.048 4.640 0.001 0.000 0.238 111 D C 0.638 176.950 176.300 0.021 0.000 1.248 111 D CA 0.386 54.417 54.000 0.053 0.000 0.903 111 D CB 2.637 43.488 40.800 0.085 0.000 1.544 111 D HN 0.918 nan 8.370 nan 0.000 0.543 112 T N 0.124 114.684 114.554 0.010 0.000 3.044 112 T HA 0.167 4.517 4.350 0.001 0.000 0.250 112 T C 0.802 175.550 174.700 0.080 0.000 1.081 112 T CA -0.030 62.072 62.100 0.004 0.000 1.040 112 T CB 0.438 69.287 68.868 -0.032 0.000 0.962 112 T HN 0.330 nan 8.240 nan 0.000 0.506 113 E N 1.581 121.821 120.200 0.066 0.000 2.374 113 E HA 0.162 4.513 4.350 0.001 0.000 0.260 113 E C -0.695 175.955 176.600 0.083 0.000 1.101 113 E CA -0.613 55.851 56.400 0.107 0.000 0.907 113 E CB 0.546 30.215 29.700 -0.052 0.000 1.014 113 E HN 0.177 nan 8.360 nan 0.000 0.427 114 D N 2.508 122.861 120.400 -0.077 0.000 2.390 114 D HA -0.033 4.607 4.640 0.001 0.000 0.249 114 D C 0.764 176.977 176.300 -0.144 0.000 1.144 114 D CA -0.031 53.813 54.000 -0.261 0.000 0.880 114 D CB 0.891 41.353 40.800 -0.563 0.000 1.182 114 D HN 0.395 nan 8.370 nan 0.000 0.451 115 I N 3.345 123.874 120.570 -0.069 0.000 2.394 115 I HA -0.130 4.040 4.170 0.001 0.000 0.251 115 I C 1.881 178.030 176.117 0.054 0.000 1.136 115 I CA 1.365 62.669 61.300 0.007 0.000 1.425 115 I CB -0.097 37.962 38.000 0.099 0.000 1.079 115 I HN 0.612 nan 8.210 nan 0.000 0.425 116 E N 0.804 121.009 120.200 0.008 0.000 2.204 116 E HA -0.210 4.140 4.350 0.001 0.000 0.194 116 E C 1.352 177.961 176.600 0.016 0.000 0.989 116 E CA 0.958 57.372 56.400 0.024 0.000 0.824 116 E CB 0.067 29.762 29.700 -0.008 0.000 0.756 116 E HN 0.595 nan 8.360 nan 0.000 0.477 117 K N -0.040 120.342 120.400 -0.030 0.000 2.498 117 K HA 0.218 4.538 4.320 0.001 0.000 0.207 117 K C -0.150 176.425 176.600 -0.042 0.000 1.033 117 K CA -0.403 55.866 56.287 -0.030 0.000 1.138 117 K CB 0.574 33.039 32.500 -0.058 0.000 0.860 117 K HN -0.239 nan 8.250 nan 0.000 0.490 118 K N 2.747 123.127 120.400 -0.033 0.000 2.227 118 K HA 0.286 4.606 4.320 0.001 0.000 0.280 118 K C -2.501 174.125 176.600 0.043 0.000 1.041 118 K CA -2.219 53.996 56.287 -0.119 0.000 0.905 118 K CB 0.905 33.206 32.500 -0.331 0.000 1.068 118 K HN -0.012 nan 8.250 nan 0.000 0.470 119 P HA 0.055 nan 4.420 nan 0.000 0.272 119 P C 0.043 177.505 177.300 0.271 0.000 1.240 119 P CA -0.284 62.894 63.100 0.130 0.000 0.791 119 P CB 0.738 32.486 31.700 0.081 0.000 0.978 120 E N 0.428 120.814 120.200 0.310 0.000 2.204 120 E HA -0.189 4.161 4.350 0.001 0.000 0.195 120 E C 1.751 178.569 176.600 0.363 0.000 0.990 120 E CA 1.124 57.779 56.400 0.426 0.000 0.821 120 E CB -0.059 29.785 29.700 0.241 0.000 0.750 120 E HN 0.400 nan 8.360 nan 0.000 0.477 121 S N -0.231 115.595 115.700 0.211 0.000 2.400 121 S HA -0.200 4.271 4.470 0.001 0.000 0.232 121 S C 1.677 176.343 174.600 0.109 0.000 1.025 121 S CA 1.109 59.389 58.200 0.134 0.000 0.993 121 S CB -0.475 62.778 63.200 0.088 0.000 0.808 121 S HN 0.487 nan 8.310 nan 0.000 0.478 122 F N 1.293 121.201 119.950 -0.071 0.000 2.171 122 F HA -0.013 4.514 4.527 0.001 0.000 0.300 122 F C 1.441 177.153 175.800 -0.148 0.000 1.090 122 F CA 1.542 59.422 58.000 -0.201 0.000 1.293 122 F CB -0.541 38.228 39.000 -0.384 0.000 1.013 122 F HN 0.294 nan 8.300 nan 0.000 0.486 123 F N 0.459 120.480 119.950 0.118 0.000 2.325 123 F HA -0.105 4.423 4.527 0.001 0.000 0.299 123 F C 2.595 178.407 175.800 0.020 0.000 1.090 123 F CA 1.301 59.379 58.000 0.131 0.000 1.392 123 F CB -1.338 37.802 39.000 0.233 0.000 1.053 123 F HN 0.004 nan 8.300 nan 0.000 0.521 124 T N -1.389 113.231 114.554 0.110 0.000 3.098 124 T HA -0.198 4.152 4.350 0.001 0.000 0.266 124 T C 1.488 176.114 174.700 -0.124 0.000 1.145 124 T CA 0.975 63.090 62.100 0.025 0.000 1.092 124 T CB -0.648 68.237 68.868 0.028 0.000 0.908 124 T HN 0.581 nan 8.240 nan 0.000 0.526 125 Q N -0.175 119.407 119.800 -0.364 0.000 2.425 125 Q HA 0.243 4.584 4.340 0.001 0.000 0.204 125 Q C -0.225 175.401 176.000 -0.625 0.000 0.933 125 Q CA -0.016 55.451 55.803 -0.560 0.000 0.939 125 Q CB -0.253 28.004 28.738 -0.801 0.000 1.044 125 Q HN 0.565 nan 8.270 nan 0.000 0.513 126 F N 0.965 120.864 119.950 -0.085 0.000 2.480 126 F HA 0.319 4.847 4.527 0.001 0.000 0.329 126 F C 0.817 176.622 175.800 0.007 0.000 1.091 126 F CA -1.102 56.872 58.000 -0.044 0.000 0.972 126 F CB 1.589 40.566 39.000 -0.039 0.000 1.150 126 F HN -0.129 nan 8.300 nan 0.000 0.467 127 D N 1.388 121.915 120.400 0.212 0.000 2.183 127 D HA 0.113 4.753 4.640 0.001 0.000 0.205 127 D C 0.353 176.746 176.300 0.155 0.000 0.962 127 D CA 0.847 54.930 54.000 0.138 0.000 0.849 127 D CB 0.413 41.269 40.800 0.095 0.000 0.978 127 D HN 0.428 nan 8.370 nan 0.000 0.488 128 A N 0.532 123.451 122.820 0.166 0.000 2.449 128 A HA 0.553 4.874 4.320 0.001 0.000 0.302 128 A C -1.005 176.643 177.584 0.106 0.000 1.048 128 A CA -0.519 51.614 52.037 0.159 0.000 0.708 128 A CB 2.234 21.315 19.000 0.135 0.000 1.274 128 A HN -0.084 nan 8.150 nan 0.000 0.410 129 V N 0.767 120.760 119.914 0.132 0.000 2.487 129 V HA 0.504 4.625 4.120 0.001 0.000 0.298 129 V C -0.639 175.431 176.094 -0.040 0.000 1.028 129 V CA -0.563 61.771 62.300 0.056 0.000 0.860 129 V CB 1.342 33.287 31.823 0.204 0.000 0.991 129 V HN 1.056 nan 8.190 nan 0.000 0.427 130 C N 7.316 126.557 119.300 -0.099 0.000 2.316 130 C HA 0.750 5.210 4.460 0.001 0.000 0.324 130 C C -0.722 174.194 174.990 -0.124 0.000 1.226 130 C CA -0.518 58.409 59.018 -0.153 0.000 1.450 130 C CB -0.042 27.595 27.740 -0.173 0.000 2.123 130 C HN 0.768 nan 8.230 nan 0.000 0.454 131 L N 5.981 127.112 121.223 -0.154 0.000 2.282 131 L HA 0.690 5.030 4.340 0.001 0.000 0.288 131 L C 0.803 177.661 176.870 -0.020 0.000 1.033 131 L CA 0.685 55.507 54.840 -0.030 0.000 0.807 131 L CB 1.939 44.038 42.059 0.067 0.000 1.209 131 L HN 0.869 nan 8.230 nan 0.000 0.423 132 T N -1.552 113.002 114.554 0.001 0.000 2.906 132 T HA 0.418 4.769 4.350 0.001 0.000 0.295 132 T C 0.593 175.314 174.700 0.035 0.000 1.061 132 T CA -0.463 61.638 62.100 0.001 0.000 1.000 132 T CB 1.396 70.238 68.868 -0.043 0.000 1.103 132 T HN 0.638 nan 8.240 nan 0.000 0.486 133 C N 0.309 119.636 119.300 0.046 0.000 4.663 133 C HA -0.172 4.289 4.460 0.001 0.000 0.272 133 C C 1.200 176.253 174.990 0.105 0.000 1.566 133 C CA -0.006 59.051 59.018 0.065 0.000 1.735 133 C CB -3.086 24.676 27.740 0.037 0.000 1.857 133 C HN 1.095 nan 8.230 nan 0.000 0.674 134 C N 2.310 121.685 119.300 0.124 0.000 2.459 134 C HA 0.588 5.049 4.460 0.001 0.000 0.374 134 C C 1.255 176.335 174.990 0.151 0.000 1.241 134 C CA 0.332 59.428 59.018 0.130 0.000 2.352 134 C CB 0.993 28.817 27.740 0.139 0.000 2.490 134 C HN 0.846 nan 8.230 nan 0.000 0.583 135 S N 2.446 118.219 115.700 0.122 0.000 2.584 135 S HA 0.109 4.579 4.470 0.001 0.000 0.270 135 S C 1.281 175.948 174.600 0.111 0.000 1.346 135 S CA -0.226 58.041 58.200 0.111 0.000 1.018 135 S CB 0.405 63.651 63.200 0.077 0.000 0.899 135 S HN 0.857 nan 8.310 nan 0.000 0.542 136 R N 0.984 121.540 120.500 0.095 0.000 2.119 136 R HA -0.200 4.140 4.340 0.001 0.000 0.246 136 R C 0.948 177.280 176.300 0.053 0.000 1.146 136 R CA 2.449 58.594 56.100 0.075 0.000 0.962 136 R CB -0.868 29.458 30.300 0.043 0.000 0.863 136 R HN 0.806 nan 8.270 nan 0.000 0.442 137 D N -0.259 120.165 120.400 0.041 0.000 2.144 137 D HA -0.113 4.528 4.640 0.001 0.000 0.199 137 D C 1.920 178.238 176.300 0.030 0.000 0.984 137 D CA 1.125 55.140 54.000 0.025 0.000 0.834 137 D CB -0.049 40.762 40.800 0.019 0.000 0.955 137 D HN 0.094 nan 8.370 nan 0.000 0.465 138 V N 0.702 120.650 119.914 0.056 0.000 2.427 138 V HA -0.173 3.948 4.120 0.001 0.000 0.248 138 V C 2.367 178.517 176.094 0.093 0.000 1.051 138 V CA 0.959 63.303 62.300 0.074 0.000 1.048 138 V CB -0.326 31.553 31.823 0.094 0.000 0.666 138 V HN 0.207 nan 8.190 nan 0.000 0.456 139 I N -0.304 120.340 120.570 0.124 0.000 2.163 139 I HA -0.228 3.943 4.170 0.001 0.000 0.243 139 I C 2.358 178.486 176.117 0.018 0.000 1.085 139 I CA 1.410 62.824 61.300 0.189 0.000 1.347 139 I CB -0.380 37.752 38.000 0.220 0.000 1.044 139 I HN 0.144 nan 8.210 nan 0.000 0.408 140 V N 0.804 120.698 119.914 -0.034 0.000 2.307 140 V HA -0.295 3.825 4.120 0.001 0.000 0.245 140 V C 2.487 178.483 176.094 -0.164 0.000 1.045 140 V CA 1.928 64.156 62.300 -0.119 0.000 1.024 140 V CB -0.723 31.057 31.823 -0.070 0.000 0.651 140 V HN 0.409 nan 8.190 nan 0.000 0.449 141 K N 0.242 120.582 120.400 -0.100 0.000 1.991 141 K HA -0.186 4.134 4.320 0.001 0.000 0.212 141 K C 2.109 178.598 176.600 -0.186 0.000 1.049 141 K CA 2.100 58.324 56.287 -0.104 0.000 0.932 141 K CB -0.349 32.127 32.500 -0.041 0.000 0.717 141 K HN 0.287 nan 8.250 nan 0.000 0.441 142 V N 1.839 121.645 119.914 -0.179 0.000 2.332 142 V HA -0.280 3.841 4.120 0.001 0.000 0.248 142 V C 2.136 177.968 176.094 -0.436 0.000 1.055 142 V CA 2.391 64.527 62.300 -0.273 0.000 1.038 142 V CB -0.753 31.079 31.823 0.016 0.000 0.651 142 V HN 0.569 nan 8.190 nan 0.000 0.450 143 D N -0.426 119.487 120.400 -0.812 0.000 2.104 143 D HA -0.242 4.399 4.640 0.001 0.000 0.194 143 D C 2.207 178.202 176.300 -0.509 0.000 0.994 143 D CA 1.692 54.934 54.000 -1.263 0.000 0.830 143 D CB -0.122 39.878 40.800 -1.333 0.000 0.959 143 D HN 0.521 nan 8.370 nan 0.000 0.452 144 Q N -0.419 119.182 119.800 -0.332 0.000 2.124 144 Q HA -0.102 4.238 4.340 0.001 0.000 0.202 144 Q C 2.429 178.364 176.000 -0.108 0.000 0.977 144 Q CA 1.141 56.843 55.803 -0.167 0.000 0.850 144 Q CB -0.045 28.617 28.738 -0.128 0.000 0.901 144 Q HN 0.474 nan 8.270 nan 0.000 0.429 145 I N -0.232 120.233 120.570 -0.175 0.000 2.179 145 I HA -0.338 3.833 4.170 0.001 0.000 0.242 145 I C 2.334 178.392 176.117 -0.098 0.000 1.088 145 I CA 0.730 61.938 61.300 -0.153 0.000 1.357 145 I CB -0.309 37.502 38.000 -0.316 0.000 1.051 145 I HN 0.322 nan 8.210 nan 0.000 0.409 146 C N -0.176 119.053 119.300 -0.119 0.000 2.413 146 C HA -0.253 4.208 4.460 0.001 0.000 0.276 146 C C 2.851 177.856 174.990 0.025 0.000 1.236 146 C CA 1.507 60.522 59.018 -0.006 0.000 1.735 146 C CB -1.403 26.381 27.740 0.073 0.000 2.031 146 C HN 0.554 nan 8.230 nan 0.000 0.474 147 H N 1.151 120.178 119.070 -0.071 0.000 2.387 147 H HA -0.146 4.410 4.556 0.001 0.000 0.299 147 H C 2.269 177.584 175.328 -0.022 0.000 1.099 147 H CA 2.122 58.145 56.048 -0.041 0.000 1.315 147 H CB -0.204 29.524 29.762 -0.056 0.000 1.380 147 H HN 0.424 nan 8.280 nan 0.000 0.513 148 K N -0.210 120.199 120.400 0.015 0.000 2.097 148 K HA -0.105 4.215 4.320 0.001 0.000 0.206 148 K C 0.614 177.186 176.600 -0.046 0.000 1.049 148 K CA 1.556 57.833 56.287 -0.017 0.000 0.933 148 K CB 0.142 32.653 32.500 0.019 0.000 0.717 148 K HN 0.405 nan 8.250 nan 0.000 0.442 149 N N 0.309 118.993 118.700 -0.026 0.000 2.238 149 N HA 0.038 4.779 4.740 0.001 0.000 0.222 149 N C -0.653 174.850 175.510 -0.012 0.000 1.133 149 N CA 0.234 53.282 53.050 -0.003 0.000 0.854 149 N CB 1.178 39.691 38.487 0.043 0.000 1.041 149 N HN 0.012 nan 8.380 nan 0.000 0.510 150 S N 0.443 116.109 115.700 -0.057 0.000 3.445 150 S HA -0.183 4.287 4.470 0.001 0.000 0.319 150 S C 0.403 175.010 174.600 0.010 0.000 1.209 150 S CA 0.466 58.637 58.200 -0.048 0.000 0.934 150 S CB -1.710 61.466 63.200 -0.040 0.000 0.999 150 S HN 0.394 nan 8.310 nan 0.000 0.582 151 I N 1.336 121.930 120.570 0.041 0.000 2.519 151 I HA 0.173 4.344 4.170 0.001 0.000 0.287 151 I C 0.718 176.887 176.117 0.088 0.000 1.047 151 I CA -0.159 61.195 61.300 0.090 0.000 1.381 151 I CB 0.569 38.654 38.000 0.143 0.000 1.417 151 I HN 0.001 nan 8.210 nan 0.000 0.540 152 K N 5.371 125.827 120.400 0.093 0.000 2.297 152 K HA 0.286 4.606 4.320 0.001 0.000 0.286 152 K C -0.847 175.785 176.600 0.053 0.000 1.053 152 K CA -0.178 56.125 56.287 0.026 0.000 0.940 152 K CB 0.726 33.270 32.500 0.073 0.000 1.019 152 K HN 0.319 nan 8.250 nan 0.000 0.475 153 F N 3.808 123.580 119.950 -0.297 0.000 2.443 153 F HA 0.499 5.027 4.527 0.001 0.000 0.335 153 F C -1.058 174.413 175.800 -0.547 0.000 1.104 153 F CA -0.822 57.040 58.000 -0.230 0.000 1.013 153 F CB 0.643 39.571 39.000 -0.121 0.000 1.136 153 F HN 0.356 nan 8.300 nan 0.000 0.470 154 F N 2.733 122.134 119.950 -0.915 0.000 2.601 154 F HA 0.586 5.113 4.527 0.001 0.000 0.309 154 F C -0.058 175.227 175.800 -0.858 0.000 1.089 154 F CA -0.668 56.927 58.000 -0.675 0.000 0.940 154 F CB 2.434 41.184 39.000 -0.417 0.000 1.273 154 F HN 0.421 nan 8.300 nan 0.000 0.450 155 T N 0.557 114.977 114.554 -0.223 0.000 2.868 155 T HA 0.844 5.195 4.350 0.001 0.000 0.306 155 T C -1.075 173.527 174.700 -0.163 0.000 1.224 155 T CA -0.542 61.480 62.100 -0.131 0.000 1.012 155 T CB 1.860 70.767 68.868 0.065 0.000 1.221 155 T HN 1.099 nan 8.240 nan 0.000 0.499 156 G N 1.966 110.620 108.800 -0.244 0.000 2.596 156 G HA2 0.558 4.518 3.960 0.001 0.000 0.296 156 G HA3 0.558 4.518 3.960 0.001 0.000 0.296 156 G C -2.368 172.371 174.900 -0.269 0.000 1.513 156 G CA -0.536 44.248 45.100 -0.525 0.000 0.851 156 G HN 0.648 nan 8.290 nan 0.000 0.548 157 D N -0.642 119.624 120.400 -0.223 0.000 2.602 157 D HA 0.557 5.198 4.640 0.001 0.000 0.236 157 D C -0.948 175.292 176.300 -0.100 0.000 1.209 157 D CA -0.298 53.648 54.000 -0.090 0.000 0.831 157 D CB 2.948 43.744 40.800 -0.006 0.000 1.478 157 D HN 0.281 nan 8.370 nan 0.000 0.438 158 V N 1.484 121.191 119.914 -0.346 0.000 2.459 158 V HA 0.509 4.630 4.120 0.001 0.000 0.295 158 V C -0.907 174.874 176.094 -0.522 0.000 1.029 158 V CA -0.532 61.647 62.300 -0.201 0.000 0.874 158 V CB 1.190 32.974 31.823 -0.064 0.000 0.985 158 V HN 0.377 nan 8.190 nan 0.000 0.438 159 F N 3.376 123.446 119.950 0.201 0.000 2.771 159 F HA 0.658 5.186 4.527 0.001 0.000 0.365 159 F C 0.968 176.883 175.800 0.192 0.000 1.169 159 F CA 0.219 58.312 58.000 0.154 0.000 1.093 159 F CB 1.493 40.578 39.000 0.140 0.000 1.363 159 F HN 0.813 nan 8.300 nan 0.000 0.496 160 G N 1.876 110.821 108.800 0.241 0.000 2.622 160 G HA2 -0.407 3.554 3.960 0.001 0.000 0.307 160 G HA3 -0.407 3.554 3.960 0.001 0.000 0.307 160 G C 0.650 175.578 174.900 0.046 0.000 1.226 160 G CA 0.682 45.873 45.100 0.151 0.000 0.997 160 G HN 0.565 nan 8.290 nan 0.000 0.551 161 Y N 2.012 122.362 120.300 0.083 0.000 2.583 161 Y HA 0.211 4.762 4.550 0.001 0.000 0.293 161 Y C 1.816 177.575 175.900 -0.234 0.000 1.157 161 Y CA 1.171 59.206 58.100 -0.110 0.000 1.315 161 Y CB -0.034 38.280 38.460 -0.244 0.000 1.021 161 Y HN 0.476 nan 8.280 nan 0.000 0.536 162 H N -0.949 118.283 119.070 0.270 0.000 2.483 162 H HA 0.614 5.171 4.556 0.001 0.000 0.338 162 H C 0.347 175.888 175.328 0.356 0.000 1.152 162 H CA -0.249 55.953 56.048 0.256 0.000 1.264 162 H CB 1.565 31.500 29.762 0.288 0.000 1.510 162 H HN 0.122 nan 8.280 nan 0.000 0.530 163 G N 0.864 109.988 108.800 0.540 0.000 2.732 163 G HA2 0.417 4.377 3.960 0.001 0.000 0.296 163 G HA3 0.417 4.377 3.960 0.001 0.000 0.296 163 G C -2.122 173.098 174.900 0.534 0.000 1.448 163 G CA -0.852 44.556 45.100 0.514 0.000 0.911 163 G HN 0.635 nan 8.290 nan 0.000 0.528 164 Y N -0.509 119.974 120.300 0.305 0.000 2.588 164 Y HA 0.863 5.413 4.550 0.001 0.000 0.343 164 Y C -0.397 175.639 175.900 0.227 0.000 1.065 164 Y CA -0.818 57.394 58.100 0.186 0.000 1.038 164 Y CB 2.227 40.758 38.460 0.119 0.000 1.297 164 Y HN 0.843 nan 8.280 nan 0.000 0.467 165 T N 0.697 115.246 114.554 -0.009 0.000 2.893 165 T HA 0.648 4.999 4.350 0.001 0.000 0.293 165 T C -1.737 173.038 174.700 0.125 0.000 1.027 165 T CA -0.531 61.512 62.100 -0.096 0.000 0.988 165 T CB 1.806 70.730 68.868 0.094 0.000 1.043 165 T HN 0.815 nan 8.240 nan 0.000 0.461 166 F N 1.798 121.681 119.950 -0.110 0.000 2.551 166 F HA 0.795 5.322 4.527 0.001 0.000 0.316 166 F C -0.820 174.874 175.800 -0.177 0.000 1.089 166 F CA -0.637 57.248 58.000 -0.191 0.000 0.915 166 F CB 1.646 40.514 39.000 -0.219 0.000 1.186 166 F HN 1.067 nan 8.300 nan 0.000 0.456 167 A N 4.553 126.655 122.820 -1.197 0.000 2.380 167 A HA 0.617 4.938 4.320 0.001 0.000 0.315 167 A C -1.566 175.203 177.584 -1.357 0.000 1.101 167 A CA -0.811 50.518 52.037 -1.181 0.000 0.771 167 A CB 1.344 19.777 19.000 -0.946 0.000 1.287 167 A HN 0.867 nan 8.150 nan 0.000 0.436 168 N N 2.280 120.419 118.700 -0.935 0.000 2.594 168 N HA 0.364 5.104 4.740 0.001 0.000 0.280 168 N C -0.821 174.347 175.510 -0.570 0.000 1.156 168 N CA -0.332 52.407 53.050 -0.519 0.000 0.831 168 N CB 0.783 39.298 38.487 0.047 0.000 1.379 168 N HN 0.540 nan 8.380 nan 0.000 0.536 169 L N 2.656 123.366 121.223 -0.856 0.000 2.693 169 L HA 0.382 4.723 4.340 0.001 0.000 0.235 169 L C 1.556 178.404 176.870 -0.035 0.000 1.127 169 L CA 0.139 54.669 54.840 -0.518 0.000 0.914 169 L CB -0.169 41.398 42.059 -0.820 0.000 1.193 169 L HN 0.772 nan 8.230 nan 0.000 0.502 170 G N 1.594 110.476 108.800 0.136 0.000 2.611 170 G HA2 -0.388 3.573 3.960 0.001 0.000 0.301 170 G HA3 -0.388 3.573 3.960 0.001 0.000 0.301 170 G C 0.135 175.214 174.900 0.298 0.000 1.233 170 G CA 0.237 45.500 45.100 0.271 0.000 0.993 170 G HN 0.418 nan 8.290 nan 0.000 0.553 171 E N 1.255 121.578 120.200 0.205 0.000 2.081 171 E HA 0.381 4.731 4.350 0.001 0.000 0.270 171 E C -0.192 176.531 176.600 0.204 0.000 1.180 171 E CA -0.098 56.407 56.400 0.176 0.000 0.926 171 E CB -0.190 29.566 29.700 0.093 0.000 1.035 171 E HN 0.598 nan 8.360 nan 0.000 0.418 172 H N 3.187 122.365 119.070 0.180 0.000 2.489 172 H HA 0.300 4.856 4.556 0.001 0.000 0.343 172 H C -1.137 174.300 175.328 0.182 0.000 1.086 172 H CA -0.711 55.452 56.048 0.192 0.000 1.198 172 H CB 1.215 31.146 29.762 0.282 0.000 1.490 172 H HN 0.456 nan 8.280 nan 0.000 0.504 173 E N 5.315 125.285 120.200 -0.384 0.000 2.199 173 E HA 0.383 4.733 4.350 0.001 0.000 0.269 173 E C -1.510 174.903 176.600 -0.312 0.000 0.899 173 E CA -0.918 55.299 56.400 -0.305 0.000 0.772 173 E CB 1.168 30.744 29.700 -0.206 0.000 1.155 173 E HN 0.490 nan 8.360 nan 0.000 0.408 174 F N 0.954 120.800 119.950 -0.175 0.000 2.645 174 F HA 0.553 5.080 4.527 0.001 0.000 0.310 174 F C -1.359 174.410 175.800 -0.052 0.000 1.102 174 F CA -1.280 56.665 58.000 -0.092 0.000 0.952 174 F CB 0.883 39.909 39.000 0.043 0.000 1.326 174 F HN 0.049 nan 8.300 nan 0.000 0.456 175 V N -0.122 119.890 119.914 0.164 0.000 2.284 175 V HA 0.520 4.641 4.120 0.001 0.000 0.274 175 V C -0.593 175.579 176.094 0.131 0.000 1.023 175 V CA -0.433 61.904 62.300 0.061 0.000 0.808 175 V CB 0.915 32.720 31.823 -0.030 0.000 1.035 175 V HN 0.971 nan 8.190 nan 0.000 0.445 176 E N 3.994 124.319 120.200 0.209 0.000 2.179 176 E HA 0.355 4.706 4.350 0.001 0.000 0.275 176 E C -0.301 176.331 176.600 0.054 0.000 0.945 176 E CA -0.556 55.930 56.400 0.143 0.000 0.792 176 E CB 1.734 31.574 29.700 0.234 0.000 1.125 176 E HN 0.952 nan 8.360 nan 0.000 0.397 177 E N 3.947 124.148 120.200 0.003 0.000 2.289 177 E HA 0.215 4.565 4.350 0.001 0.000 0.278 177 E C -0.581 176.030 176.600 0.019 0.000 1.032 177 E CA -0.558 55.840 56.400 -0.004 0.000 0.854 177 E CB 1.028 30.709 29.700 -0.032 0.000 1.046 177 E HN 0.035 nan 8.360 nan 0.000 0.409 178 K N 3.260 123.674 120.400 0.024 0.000 2.240 178 K HA 0.195 4.516 4.320 0.001 0.000 0.271 178 K C -0.538 176.077 176.600 0.025 0.000 1.018 178 K CA -0.520 55.785 56.287 0.029 0.000 0.874 178 K CB 1.681 34.200 32.500 0.032 0.000 1.098 178 K HN 0.614 nan 8.250 nan 0.000 0.458 179 T N 3.059 117.628 114.554 0.025 0.000 2.932 179 T HA 0.033 4.384 4.350 0.001 0.000 0.312 179 T C 0.364 175.078 174.700 0.023 0.000 1.071 179 T CA -0.160 61.954 62.100 0.023 0.000 1.128 179 T CB 0.369 69.250 68.868 0.022 0.000 0.984 179 T HN 0.248 nan 8.240 nan 0.000 0.549 180 K N 1.358 121.771 120.400 0.023 0.000 2.550 180 K HA 0.170 4.490 4.320 0.001 0.000 0.280 180 K C -0.587 176.025 176.600 0.020 0.000 0.987 180 K CA -0.005 56.295 56.287 0.021 0.000 1.048 180 K CB 0.149 32.661 32.500 0.021 0.000 0.879 180 K HN 0.274 nan 8.250 nan 0.000 0.491 181 V N 2.308 122.233 119.914 0.019 0.000 2.407 181 V HA 0.565 4.686 4.120 0.001 0.000 0.291 181 V C -0.395 175.709 176.094 0.016 0.000 1.018 181 V CA -0.708 61.602 62.300 0.017 0.000 0.842 181 V CB 1.224 33.058 31.823 0.018 0.000 0.996 181 V HN 0.914 nan 8.190 nan 0.000 0.426 182 A N 4.060 126.889 122.820 0.015 0.000 2.498 182 A HA 0.952 5.273 4.320 0.001 0.000 0.298 182 A C -0.649 176.942 177.584 0.012 0.000 1.075 182 A CA -0.704 51.341 52.037 0.013 0.000 0.714 182 A CB 2.535 21.543 19.000 0.013 0.000 1.299 182 A HN 0.562 nan 8.150 nan 0.000 0.407 205 T N 0.530 115.107 114.554 0.038 0.000 2.907 205 T HA 0.762 5.112 4.350 0.001 0.000 0.292 205 T C -0.179 174.535 174.700 0.022 0.000 1.043 205 T CA -0.984 61.142 62.100 0.042 0.000 1.003 205 T CB 1.750 70.642 68.868 0.040 0.000 1.084 205 T HN 0.809 nan 8.240 nan 0.000 0.483 206 M N 2.141 121.751 119.600 0.017 0.000 2.235 206 M HA 0.622 5.103 4.480 0.001 0.000 0.351 206 M C -0.777 175.519 176.300 -0.007 0.000 1.178 206 M CA -0.340 54.952 55.300 -0.015 0.000 1.143 206 M CB 1.128 33.703 32.600 -0.042 0.000 1.530 206 M HN 0.683 nan 8.290 nan 0.000 0.461 207 V N 4.785 124.689 119.914 -0.016 0.000 2.733 207 V HA 0.469 4.590 4.120 0.001 0.000 0.306 207 V C -1.154 174.895 176.094 -0.074 0.000 1.084 207 V CA -0.906 61.374 62.300 -0.032 0.000 0.905 207 V CB 2.174 33.986 31.823 -0.020 0.000 1.010 207 V HN 0.831 nan 8.190 nan 0.000 0.424 208 K N 4.041 124.379 120.400 -0.103 0.000 2.270 208 K HA 0.560 4.881 4.320 0.001 0.000 0.276 208 K C -0.772 175.664 176.600 -0.274 0.000 1.023 208 K CA -0.303 55.877 56.287 -0.180 0.000 0.955 208 K CB 0.895 33.314 32.500 -0.135 0.000 0.975 208 K HN 0.466 nan 8.250 nan 0.000 0.471 209 K N 1.762 121.852 120.400 -0.516 0.000 2.523 209 K HA 0.278 4.598 4.320 0.001 0.000 0.257 209 K C -1.739 174.441 176.600 -0.699 0.000 0.932 209 K CA -0.562 55.350 56.287 -0.625 0.000 0.812 209 K CB 1.485 33.525 32.500 -0.767 0.000 1.326 209 K HN 0.300 nan 8.250 nan 0.000 0.433 210 K N 2.163 122.364 120.400 -0.332 0.000 2.274 210 K HA 0.584 4.905 4.320 0.001 0.000 0.262 210 K C -1.191 175.411 176.600 0.003 0.000 0.961 210 K CA -0.953 55.248 56.287 -0.144 0.000 0.833 210 K CB 1.975 34.427 32.500 -0.079 0.000 1.102 210 K HN 0.243 nan 8.250 nan 0.000 0.436 211 V N 3.291 123.309 119.914 0.175 0.000 2.604 211 V HA 0.341 4.461 4.120 0.001 0.000 0.305 211 V C -0.520 175.667 176.094 0.156 0.000 1.043 211 V CA -0.988 61.410 62.300 0.163 0.000 0.888 211 V CB 2.022 33.988 31.823 0.238 0.000 0.995 211 V HN 0.432 nan 8.190 nan 0.000 0.429 212 V N 5.193 125.120 119.914 0.022 0.000 2.370 212 V HA 0.481 4.601 4.120 0.001 0.000 0.283 212 V C -0.368 175.695 176.094 -0.050 0.000 1.023 212 V CA -0.335 62.006 62.300 0.069 0.000 0.857 212 V CB 1.028 32.882 31.823 0.051 0.000 0.985 212 V HN 0.621 nan 8.190 nan 0.000 0.443 213 F N 3.672 123.641 119.950 0.032 0.000 2.380 213 F HA 0.681 5.209 4.527 0.001 0.000 0.319 213 F C 0.743 176.551 175.800 0.014 0.000 1.113 213 F CA -0.347 57.646 58.000 -0.011 0.000 1.056 213 F CB 1.179 40.127 39.000 -0.086 0.000 1.289 213 F HN 0.662 nan 8.300 nan 0.000 0.515 214 C N 0.359 119.792 119.300 0.222 0.000 2.707 214 C HA 0.741 5.202 4.460 0.001 0.000 0.313 214 C C -2.827 172.263 174.990 0.167 0.000 1.209 214 C CA -2.779 56.319 59.018 0.133 0.000 1.635 214 C CB 1.627 29.426 27.740 0.099 0.000 2.206 214 C HN 0.477 nan 8.230 nan 0.000 0.485 215 P HA 0.063 nan 4.420 nan 0.000 0.267 215 P C 1.265 178.608 177.300 0.073 0.000 1.200 215 P CA 0.260 63.355 63.100 -0.008 0.000 0.772 215 P CB 0.457 32.077 31.700 -0.134 0.000 0.855 216 V N 1.583 121.490 119.914 -0.011 0.000 2.469 216 V HA -0.266 3.854 4.120 0.001 0.000 0.251 216 V C 1.996 178.016 176.094 -0.124 0.000 1.064 216 V CA 1.913 64.070 62.300 -0.239 0.000 1.066 216 V CB -1.307 30.320 31.823 -0.327 0.000 0.667 216 V HN 0.472 nan 8.190 nan 0.000 0.461 217 K N 0.510 120.863 120.400 -0.079 0.000 2.057 217 K HA -0.195 4.125 4.320 0.001 0.000 0.207 217 K C 2.213 178.810 176.600 -0.005 0.000 1.049 217 K CA 2.044 58.304 56.287 -0.044 0.000 0.931 217 K CB -0.205 32.263 32.500 -0.054 0.000 0.714 217 K HN 0.692 nan 8.250 nan 0.000 0.440 218 E N -0.202 119.999 120.200 0.003 0.000 2.106 218 E HA -0.140 4.211 4.350 0.001 0.000 0.192 218 E C 1.865 178.510 176.600 0.075 0.000 0.984 218 E CA 0.937 57.350 56.400 0.022 0.000 0.806 218 E CB -0.040 29.667 29.700 0.012 0.000 0.750 218 E HN 0.403 nan 8.360 nan 0.000 0.458 219 A N 0.641 123.541 122.820 0.133 0.000 2.014 219 A HA -0.077 4.243 4.320 0.001 0.000 0.218 219 A C 2.047 179.852 177.584 0.369 0.000 1.163 219 A CA 0.898 53.113 52.037 0.297 0.000 0.652 219 A CB -0.233 18.995 19.000 0.380 0.000 0.808 219 A HN 0.124 nan 8.150 nan 0.000 0.449 220 L N -1.197 120.144 121.223 0.196 0.000 2.298 220 L HA 0.071 4.412 4.340 0.001 0.000 0.209 220 L C 0.775 177.730 176.870 0.142 0.000 1.084 220 L CA 0.450 55.378 54.840 0.146 0.000 0.816 220 L CB -0.032 42.042 42.059 0.025 0.000 0.967 220 L HN 0.300 nan 8.230 nan 0.000 0.460 221 E N 0.763 121.024 120.200 0.101 0.000 2.464 221 E HA 0.177 4.528 4.350 0.001 0.000 0.260 221 E C -0.703 175.926 176.600 0.048 0.000 1.318 221 E CA -0.336 56.112 56.400 0.080 0.000 1.571 221 E CB 0.726 30.448 29.700 0.036 0.000 1.525 221 E HN 0.030 nan 8.360 nan 0.000 0.449 222 V N 1.641 121.593 119.914 0.064 0.000 2.555 222 V HA -0.014 4.107 4.120 0.001 0.000 0.286 222 V C 0.266 176.174 176.094 -0.309 0.000 1.044 222 V CA -0.190 61.986 62.300 -0.205 0.000 1.026 222 V CB 1.024 32.581 31.823 -0.444 0.000 0.981 222 V HN 0.378 nan 8.190 nan 0.000 0.480 223 D N 3.476 123.681 120.400 -0.325 0.000 2.316 223 D HA 0.231 4.871 4.640 0.001 0.000 0.245 223 D C 0.030 176.151 176.300 -0.297 0.000 1.171 223 D CA -0.145 53.741 54.000 -0.191 0.000 0.856 223 D CB 0.722 41.466 40.800 -0.093 0.000 1.090 223 D HN 0.520 nan 8.370 nan 0.000 0.476 224 W N 1.966 123.297 121.300 0.051 0.000 3.239 224 W HA 0.110 4.770 4.660 0.001 0.000 0.348 224 W C 1.960 178.491 176.519 0.020 0.000 1.183 224 W CA -0.158 57.214 57.345 0.044 0.000 1.819 224 W CB 0.205 29.705 29.460 0.066 0.000 1.091 224 W HN 0.465 nan 8.180 nan 0.000 0.629 225 S N -1.696 114.100 115.700 0.160 0.000 2.558 225 S HA 0.072 4.543 4.470 0.001 0.000 0.217 225 S C 1.053 175.689 174.600 0.060 0.000 0.975 225 S CA -0.061 58.198 58.200 0.099 0.000 0.912 225 S CB -0.110 63.131 63.200 0.067 0.000 0.776 225 S HN -0.003 nan 8.310 nan 0.000 0.526 226 S N 0.728 116.452 115.700 0.040 0.000 2.600 226 S HA 0.252 4.723 4.470 0.001 0.000 0.265 226 S C 0.963 175.583 174.600 0.032 0.000 1.325 226 S CA -0.358 57.850 58.200 0.014 0.000 1.002 226 S CB 0.877 64.060 63.200 -0.028 0.000 0.921 226 S HN 0.387 nan 8.310 nan 0.000 0.554 227 E N 1.591 121.802 120.200 0.020 0.000 2.107 227 E HA 0.000 4.351 4.350 0.001 0.000 0.191 227 E C 1.869 178.486 176.600 0.028 0.000 0.982 227 E CA 1.243 57.658 56.400 0.025 0.000 0.809 227 E CB 0.034 29.743 29.700 0.015 0.000 0.756 227 E HN 0.546 nan 8.360 nan 0.000 0.459 228 K N -0.031 120.377 120.400 0.013 0.000 2.103 228 K HA 0.021 4.341 4.320 0.001 0.000 0.204 228 K C 2.062 178.679 176.600 0.027 0.000 1.052 228 K CA 1.028 57.321 56.287 0.010 0.000 0.945 228 K CB -0.044 32.447 32.500 -0.015 0.000 0.722 228 K HN 0.081 nan 8.250 nan 0.000 0.443 229 A N 1.335 124.168 122.820 0.021 0.000 2.014 229 A HA -0.139 4.181 4.320 0.001 0.000 0.218 229 A C 1.967 179.719 177.584 0.281 0.000 1.163 229 A CA 1.322 53.400 52.037 0.068 0.000 0.652 229 A CB -0.153 18.794 19.000 -0.088 0.000 0.808 229 A HN 0.077 nan 8.150 nan 0.000 0.449 230 K N 0.116 120.628 120.400 0.186 0.000 2.057 230 K HA 0.053 4.374 4.320 0.001 0.000 0.206 230 K C 1.972 178.645 176.600 0.123 0.000 1.050 230 K CA 1.390 57.774 56.287 0.161 0.000 0.935 230 K CB -0.369 32.188 32.500 0.095 0.000 0.715 230 K HN 0.341 nan 8.250 nan 0.000 0.439 231 A N 0.031 122.909 122.820 0.096 0.000 2.014 231 A HA 0.073 4.393 4.320 0.001 0.000 0.218 231 A C 2.186 179.827 177.584 0.094 0.000 1.163 231 A CA 1.478 53.559 52.037 0.073 0.000 0.652 231 A CB -0.592 18.438 19.000 0.050 0.000 0.808 231 A HN 0.358 nan 8.150 nan 0.000 0.449 232 A N -0.500 122.405 122.820 0.140 0.000 1.968 232 A HA 0.082 4.403 4.320 0.001 0.000 0.217 232 A C 2.012 179.743 177.584 0.244 0.000 1.169 232 A CA 1.364 53.507 52.037 0.176 0.000 0.638 232 A CB -0.491 18.613 19.000 0.173 0.000 0.812 232 A HN 0.557 nan 8.150 nan 0.000 0.446 233 L N -0.120 121.275 121.223 0.287 0.000 2.042 233 L HA -0.170 4.171 4.340 0.001 0.000 0.210 233 L C 2.124 179.005 176.870 0.017 0.000 1.076 233 L CA 2.314 57.226 54.840 0.121 0.000 0.749 233 L CB -0.416 41.654 42.059 0.019 0.000 0.893 233 L HN 0.263 nan 8.230 nan 0.000 0.432 234 K N -0.792 119.623 120.400 0.025 0.000 2.147 234 K HA -0.064 4.257 4.320 0.001 0.000 0.205 234 K C 2.112 178.720 176.600 0.013 0.000 1.049 234 K CA 1.267 57.554 56.287 -0.000 0.000 0.936 234 K CB -0.121 32.381 32.500 0.003 0.000 0.722 234 K HN 0.279 nan 8.250 nan 0.000 0.446 235 R N 0.001 120.525 120.500 0.040 0.000 2.240 235 R HA 0.065 4.406 4.340 0.001 0.000 0.203 235 R C 0.063 176.384 176.300 0.036 0.000 1.011 235 R CA 0.527 56.651 56.100 0.040 0.000 1.007 235 R CB 0.092 30.423 30.300 0.051 0.000 0.911 235 R HN 0.071 nan 8.270 nan 0.000 0.468 236 T N 1.347 115.927 114.554 0.044 0.000 2.814 236 T HA 0.016 4.367 4.350 0.001 0.000 0.297 236 T C 0.291 174.972 174.700 -0.031 0.000 0.956 236 T CA 0.135 62.236 62.100 0.002 0.000 1.123 236 T CB 1.647 70.523 68.868 0.012 0.000 0.902 236 T HN -0.006 nan 8.240 nan 0.000 0.528 237 T N 1.870 116.363 114.554 -0.102 0.000 2.930 237 T HA 0.071 4.422 4.350 0.001 0.000 0.306 237 T C 1.597 176.187 174.700 -0.184 0.000 1.045 237 T CA -0.268 61.749 62.100 -0.138 0.000 1.134 237 T CB 0.257 69.024 68.868 -0.168 0.000 0.961 237 T HN 0.664 nan 8.240 nan 0.000 0.545 238 S N 2.512 118.156 115.700 -0.095 0.000 2.547 238 S HA -0.057 4.414 4.470 0.001 0.000 0.235 238 S C 1.181 175.657 174.600 -0.207 0.000 0.980 238 S CA 0.747 58.937 58.200 -0.017 0.000 0.941 238 S CB -0.258 62.907 63.200 -0.058 0.000 0.763 238 S HN 0.799 nan 8.310 nan 0.000 0.532 239 D N 0.567 120.726 120.400 -0.403 0.000 2.269 239 D HA -0.012 4.629 4.640 0.001 0.000 0.208 239 D C 1.325 177.095 176.300 -0.883 0.000 0.963 239 D CA 0.691 54.351 54.000 -0.567 0.000 0.864 239 D CB -0.326 40.185 40.800 -0.481 0.000 0.936 239 D HN 0.589 nan 8.370 nan 0.000 0.505 240 Y N -0.013 119.517 120.300 -1.284 0.000 2.200 240 Y HA -0.181 4.370 4.550 0.001 0.000 0.290 240 Y C 1.466 176.887 175.900 -0.798 0.000 1.137 240 Y CA 1.503 58.895 58.100 -1.179 0.000 1.163 240 Y CB -0.353 37.389 38.460 -1.197 0.000 0.988 240 Y HN -0.054 nan 8.280 nan 0.000 0.518 241 F N -1.145 118.570 119.950 -0.393 0.000 2.456 241 F HA -0.068 4.460 4.527 0.001 0.000 0.298 241 F C 2.037 177.582 175.800 -0.426 0.000 1.104 241 F CA 0.491 58.252 58.000 -0.398 0.000 1.435 241 F CB -0.502 38.308 39.000 -0.317 0.000 1.078 241 F HN 0.148 nan 8.300 nan 0.000 0.546 242 L N 0.211 121.256 121.223 -0.298 0.000 2.056 242 L HA -0.128 4.212 4.340 0.001 0.000 0.207 242 L C 2.148 178.809 176.870 -0.349 0.000 1.078 242 L CA 1.430 56.068 54.840 -0.336 0.000 0.749 242 L CB -0.867 40.976 42.059 -0.359 0.000 0.901 242 L HN 0.166 nan 8.230 nan 0.000 0.433 243 L N -0.346 120.640 121.223 -0.395 0.000 2.042 243 L HA -0.217 4.124 4.340 0.001 0.000 0.210 243 L C 2.470 179.109 176.870 -0.385 0.000 1.076 243 L CA 1.790 56.384 54.840 -0.411 0.000 0.749 243 L CB -0.968 40.827 42.059 -0.439 0.000 0.893 243 L HN 0.412 nan 8.230 nan 0.000 0.432 244 Q N -0.731 118.823 119.800 -0.410 0.000 2.135 244 Q HA -0.161 4.179 4.340 0.001 0.000 0.204 244 Q C 2.332 178.220 176.000 -0.186 0.000 0.981 244 Q CA 1.887 57.517 55.803 -0.289 0.000 0.856 244 Q CB -0.662 27.920 28.738 -0.261 0.000 0.902 244 Q HN 0.511 nan 8.270 nan 0.000 0.425 245 V N 1.084 120.880 119.914 -0.195 0.000 2.307 245 V HA -0.219 3.902 4.120 0.001 0.000 0.245 245 V C 2.364 178.397 176.094 -0.101 0.000 1.045 245 V CA 1.324 63.550 62.300 -0.123 0.000 1.024 245 V CB -0.483 31.259 31.823 -0.135 0.000 0.651 245 V HN 0.233 nan 8.190 nan 0.000 0.449 246 L N -0.847 120.232 121.223 -0.239 0.000 2.217 246 L HA -0.111 4.229 4.340 0.001 0.000 0.211 246 L C 2.293 179.071 176.870 -0.154 0.000 1.107 246 L CA 1.111 55.747 54.840 -0.339 0.000 0.783 246 L CB -0.450 41.070 42.059 -0.899 0.000 0.919 246 L HN 0.284 nan 8.230 nan 0.000 0.442 247 L N -0.358 120.789 121.223 -0.128 0.000 2.056 247 L HA -0.205 4.136 4.340 0.001 0.000 0.207 247 L C 2.653 179.538 176.870 0.026 0.000 1.078 247 L CA 1.025 55.855 54.840 -0.017 0.000 0.749 247 L CB -0.342 41.691 42.059 -0.044 0.000 0.901 247 L HN 0.161 nan 8.230 nan 0.000 0.433 248 K N 0.153 120.559 120.400 0.011 0.000 2.057 248 K HA -0.202 4.118 4.320 0.001 0.000 0.206 248 K C 1.948 178.579 176.600 0.052 0.000 1.050 248 K CA 1.457 57.757 56.287 0.022 0.000 0.935 248 K CB -0.450 32.056 32.500 0.009 0.000 0.715 248 K HN 0.069 nan 8.250 nan 0.000 0.439 249 F N 1.196 121.113 119.950 -0.055 0.000 2.069 249 F HA -0.205 4.322 4.527 0.001 0.000 0.298 249 F C 2.453 178.243 175.800 -0.016 0.000 1.113 249 F CA 2.031 60.004 58.000 -0.044 0.000 1.214 249 F CB -0.219 38.735 39.000 -0.077 0.000 0.978 249 F HN 0.002 nan 8.300 nan 0.000 0.474 250 R N -0.178 120.475 120.500 0.255 0.000 2.081 250 R HA -0.170 4.171 4.340 0.001 0.000 0.235 250 R C 2.134 178.480 176.300 0.075 0.000 1.131 250 R CA 2.132 58.346 56.100 0.190 0.000 0.960 250 R CB -0.655 29.779 30.300 0.223 0.000 0.856 250 R HN 0.484 nan 8.270 nan 0.000 0.436 251 T N -1.053 113.530 114.554 0.047 0.000 2.821 251 T HA -0.091 4.260 4.350 0.001 0.000 0.267 251 T C 1.214 175.898 174.700 -0.026 0.000 1.046 251 T CA 1.383 63.493 62.100 0.016 0.000 1.139 251 T CB -0.214 68.662 68.868 0.013 0.000 0.871 251 T HN 0.226 nan 8.240 nan 0.000 0.454 252 D N 1.030 121.386 120.400 -0.073 0.000 2.144 252 D HA 0.053 4.693 4.640 0.001 0.000 0.207 252 D C 2.152 178.355 176.300 -0.162 0.000 0.970 252 D CA 0.769 54.697 54.000 -0.120 0.000 0.853 252 D CB -0.109 40.597 40.800 -0.156 0.000 1.007 252 D HN 0.199 nan 8.370 nan 0.000 0.469 253 K N 0.032 120.273 120.400 -0.265 0.000 2.459 253 K HA 0.082 4.403 4.320 0.001 0.000 0.193 253 K C 1.222 177.763 176.600 -0.098 0.000 1.030 253 K CA 0.575 56.698 56.287 -0.273 0.000 1.026 253 K CB 0.517 32.660 32.500 -0.595 0.000 0.809 253 K HN 0.249 nan 8.250 nan 0.000 0.504 254 G N 2.272 111.048 108.800 -0.040 0.000 2.189 254 G HA2 -0.359 3.601 3.960 0.001 0.000 0.267 254 G HA3 -0.359 3.601 3.960 0.001 0.000 0.267 254 G C 0.133 175.069 174.900 0.060 0.000 0.975 254 G CA 1.293 46.403 45.100 0.015 0.000 0.644 254 G HN 0.461 nan 8.290 nan 0.000 0.537 255 R N -1.006 119.549 120.500 0.091 0.000 2.795 255 R HA 0.747 5.087 4.340 0.001 0.000 0.268 255 R C -1.247 175.219 176.300 0.276 0.000 1.041 255 R CA -0.948 55.245 56.100 0.154 0.000 0.927 255 R CB 0.329 30.708 30.300 0.131 0.000 1.235 255 R HN -0.023 nan 8.270 nan 0.000 0.463 256 D N 1.137 121.690 120.400 0.255 0.000 2.354 256 D HA 0.312 4.952 4.640 0.001 0.000 0.247 256 D C -2.081 174.312 176.300 0.155 0.000 1.138 256 D CA -1.406 52.750 54.000 0.261 0.000 0.958 256 D CB 0.564 41.502 40.800 0.230 0.000 1.144 256 D HN 0.328 nan 8.370 nan 0.000 0.458 257 P HA 0.034 nan 4.420 nan 0.000 0.268 257 P C -0.609 176.536 177.300 -0.259 0.000 1.204 257 P CA -0.068 62.675 63.100 -0.595 0.000 0.768 257 P CB 0.753 31.502 31.700 -1.586 0.000 0.842 258 S N 1.372 117.153 115.700 0.134 0.000 2.542 258 S HA 0.313 4.784 4.470 0.001 0.000 0.293 258 S C 1.313 176.233 174.600 0.532 0.000 1.089 258 S CA -0.515 57.874 58.200 0.315 0.000 0.961 258 S CB 1.015 64.339 63.200 0.207 0.000 1.062 258 S HN 0.275 nan 8.310 nan 0.000 0.483 259 S N 2.426 118.356 115.700 0.382 0.000 2.419 259 S HA -0.106 4.365 4.470 0.001 0.000 0.235 259 S C 1.200 175.893 174.600 0.154 0.000 1.019 259 S CA 1.194 59.525 58.200 0.219 0.000 0.982 259 S CB -0.302 62.958 63.200 0.101 0.000 0.789 259 S HN 0.752 nan 8.310 nan 0.000 0.490 260 D N 1.177 121.674 120.400 0.161 0.000 2.117 260 D HA -0.057 4.584 4.640 0.001 0.000 0.198 260 D C 1.333 177.717 176.300 0.139 0.000 0.982 260 D CA 1.468 55.540 54.000 0.120 0.000 0.828 260 D CB -0.153 40.708 40.800 0.102 0.000 0.967 260 D HN 0.520 nan 8.370 nan 0.000 0.464 261 T N -1.611 113.061 114.554 0.197 0.000 3.275 261 T HA 0.074 4.424 4.350 0.001 0.000 0.265 261 T C 1.161 176.007 174.700 0.243 0.000 0.978 261 T CA -0.644 61.571 62.100 0.191 0.000 0.923 261 T CB -0.338 68.638 68.868 0.180 0.000 1.126 261 T HN 0.010 nan 8.240 nan 0.000 0.538 262 Y N 3.360 123.703 120.300 0.072 0.000 2.069 262 Y HA -0.312 4.239 4.550 0.001 0.000 0.278 262 Y C 2.287 178.157 175.900 -0.051 0.000 1.175 262 Y CA 2.397 60.432 58.100 -0.109 0.000 1.134 262 Y CB -0.130 38.110 38.460 -0.368 0.000 0.965 262 Y HN 0.567 nan 8.280 nan 0.000 0.498 263 E N -0.870 119.314 120.200 -0.026 0.000 2.106 263 E HA -0.204 4.147 4.350 0.001 0.000 0.192 263 E C 1.704 178.262 176.600 -0.070 0.000 0.984 263 E CA 1.552 57.896 56.400 -0.094 0.000 0.806 263 E CB -0.349 29.364 29.700 0.021 0.000 0.750 263 E HN 0.525 nan 8.360 nan 0.000 0.458 264 E N 1.235 121.445 120.200 0.016 0.000 2.051 264 E HA -0.122 4.228 4.350 0.001 0.000 0.189 264 E C 1.726 178.387 176.600 0.102 0.000 0.979 264 E CA 1.369 57.801 56.400 0.052 0.000 0.803 264 E CB -0.052 29.693 29.700 0.075 0.000 0.761 264 E HN 0.272 nan 8.360 nan 0.000 0.451 265 D N -0.102 120.407 120.400 0.181 0.000 2.123 265 D HA -0.143 4.498 4.640 0.001 0.000 0.196 265 D C 1.900 178.283 176.300 0.138 0.000 0.992 265 D CA 1.132 55.313 54.000 0.302 0.000 0.833 265 D CB -0.525 40.464 40.800 0.315 0.000 0.954 265 D HN 0.004 nan 8.370 nan 0.000 0.455 266 S N -0.229 115.451 115.700 -0.034 0.000 2.399 266 S HA -0.201 4.270 4.470 0.001 0.000 0.231 266 S C 1.802 176.334 174.600 -0.112 0.000 1.022 266 S CA 1.368 59.437 58.200 -0.219 0.000 0.983 266 S CB -0.035 62.785 63.200 -0.633 0.000 0.803 266 S HN 0.284 nan 8.310 nan 0.000 0.480 267 E N -0.261 119.911 120.200 -0.047 0.000 2.112 267 E HA -0.063 4.287 4.350 0.001 0.000 0.190 267 E C 2.004 178.633 176.600 0.048 0.000 0.979 267 E CA 0.791 57.188 56.400 -0.005 0.000 0.814 267 E CB -0.181 29.517 29.700 -0.003 0.000 0.762 267 E HN 0.424 nan 8.360 nan 0.000 0.460 268 L N 0.740 122.023 121.223 0.100 0.000 2.093 268 L HA -0.079 4.262 4.340 0.001 0.000 0.208 268 L C 1.977 178.960 176.870 0.189 0.000 1.085 268 L CA 1.345 56.271 54.840 0.143 0.000 0.755 268 L CB -0.229 41.940 42.059 0.184 0.000 0.904 268 L HN 0.210 nan 8.230 nan 0.000 0.435 269 L N -1.368 119.971 121.223 0.194 0.000 2.083 269 L HA -0.221 4.119 4.340 0.001 0.000 0.209 269 L C 2.385 179.419 176.870 0.273 0.000 1.083 269 L CA 1.137 56.095 54.840 0.197 0.000 0.752 269 L CB -0.453 41.615 42.059 0.014 0.000 0.899 269 L HN 0.279 nan 8.230 nan 0.000 0.433 270 L N -1.214 120.122 121.223 0.188 0.000 2.156 270 L HA -0.167 4.174 4.340 0.001 0.000 0.208 270 L C 2.739 179.673 176.870 0.107 0.000 1.095 270 L CA 0.782 55.736 54.840 0.190 0.000 0.770 270 L CB -0.452 41.674 42.059 0.112 0.000 0.914 270 L HN 0.308 nan 8.230 nan 0.000 0.439 271 Q N 0.005 119.854 119.800 0.082 0.000 2.079 271 Q HA -0.109 4.231 4.340 0.001 0.000 0.200 271 Q C 2.353 178.378 176.000 0.041 0.000 0.974 271 Q CA 1.479 57.310 55.803 0.048 0.000 0.840 271 Q CB -0.041 28.721 28.738 0.039 0.000 0.898 271 Q HN 0.560 nan 8.270 nan 0.000 0.430 272 I N 0.227 120.838 120.570 0.069 0.000 2.394 272 I HA -0.238 3.933 4.170 0.001 0.000 0.251 272 I C 2.645 178.766 176.117 0.007 0.000 1.136 272 I CA 0.698 62.027 61.300 0.048 0.000 1.425 272 I CB -0.258 37.798 38.000 0.092 0.000 1.079 272 I HN 0.140 nan 8.210 nan 0.000 0.425 273 R N 1.142 121.650 120.500 0.013 0.000 2.091 273 R HA -0.194 4.147 4.340 0.001 0.000 0.238 273 R C 1.991 178.234 176.300 -0.094 0.000 1.136 273 R CA 1.802 57.849 56.100 -0.088 0.000 0.959 273 R CB -0.124 30.113 30.300 -0.106 0.000 0.856 273 R HN 0.393 nan 8.270 nan 0.000 0.437 274 N N 0.730 119.401 118.700 -0.049 0.000 2.171 274 N HA -0.112 4.629 4.740 0.001 0.000 0.184 274 N C 1.046 176.527 175.510 -0.050 0.000 1.021 274 N CA 1.325 54.342 53.050 -0.054 0.000 0.854 274 N CB -0.376 38.092 38.487 -0.031 0.000 0.994 274 N HN 0.223 nan 8.380 nan 0.000 0.426 275 D N -0.174 120.207 120.400 -0.032 0.000 2.312 275 D HA -0.016 4.625 4.640 0.001 0.000 0.211 275 D C 1.775 178.058 176.300 -0.029 0.000 0.964 275 D CA 0.266 54.252 54.000 -0.025 0.000 0.877 275 D CB 0.233 41.025 40.800 -0.013 0.000 0.924 275 D HN 0.050 nan 8.370 nan 0.000 0.515 276 V N -0.146 119.742 119.914 -0.043 0.000 2.581 276 V HA 0.008 4.128 4.120 0.001 0.000 0.240 276 V C 2.275 178.335 176.094 -0.057 0.000 1.054 276 V CA 0.501 62.777 62.300 -0.041 0.000 1.076 276 V CB -0.077 31.716 31.823 -0.051 0.000 0.748 276 V HN 0.126 nan 8.190 nan 0.000 0.474 277 L N 0.054 121.211 121.223 -0.110 0.000 2.056 277 L HA -0.163 4.178 4.340 0.001 0.000 0.207 277 L C 2.103 178.891 176.870 -0.137 0.000 1.078 277 L CA 1.741 56.475 54.840 -0.176 0.000 0.749 277 L CB -0.535 41.372 42.059 -0.253 0.000 0.901 277 L HN 0.348 nan 8.230 nan 0.000 0.433 278 D N -0.741 119.601 120.400 -0.097 0.000 2.219 278 D HA -0.127 4.513 4.640 0.001 0.000 0.205 278 D C 1.872 178.149 176.300 -0.039 0.000 0.970 278 D CA 1.193 55.151 54.000 -0.070 0.000 0.851 278 D CB 0.025 40.792 40.800 -0.055 0.000 0.943 278 D HN 0.250 nan 8.370 nan 0.000 0.488 279 S N -0.586 115.099 115.700 -0.025 0.000 2.763 279 S HA 0.187 4.657 4.470 0.001 0.000 0.237 279 S C 0.968 175.589 174.600 0.034 0.000 0.966 279 S CA -0.104 58.098 58.200 0.003 0.000 1.017 279 S CB -0.226 62.977 63.200 0.005 0.000 0.780 279 S HN 0.204 nan 8.310 nan 0.000 0.476 280 L N -0.260 120.980 121.223 0.030 0.000 3.360 280 L HA 0.403 4.743 4.340 0.001 0.000 0.303 280 L C 1.289 178.207 176.870 0.080 0.000 1.218 280 L CA 0.101 55.001 54.840 0.101 0.000 1.059 280 L CB 0.354 42.491 42.059 0.131 0.000 1.468 280 L HN 0.472 nan 8.230 nan 0.000 0.614 281 G N 1.745 110.552 108.800 0.011 0.000 2.176 281 G HA2 -0.274 3.686 3.960 0.001 0.000 0.252 281 G HA3 -0.274 3.686 3.960 0.001 0.000 0.252 281 G C -0.092 174.767 174.900 -0.067 0.000 1.024 281 G CA 0.260 45.357 45.100 -0.005 0.000 0.755 281 G HN 0.302 nan 8.290 nan 0.000 0.507 282 I N 1.336 121.815 120.570 -0.151 0.000 2.436 282 I HA 0.397 4.568 4.170 0.001 0.000 0.289 282 I C 0.882 176.849 176.117 -0.250 0.000 1.010 282 I CA -0.681 60.455 61.300 -0.272 0.000 1.098 282 I CB 2.017 39.704 38.000 -0.522 0.000 1.266 282 I HN 0.284 nan 8.210 nan 0.000 0.434 283 S N 6.672 122.241 115.700 -0.218 0.000 2.544 283 S HA 0.126 4.597 4.470 0.001 0.000 0.290 283 S C -1.566 172.899 174.600 -0.224 0.000 1.276 283 S CA -0.844 57.247 58.200 -0.182 0.000 1.075 283 S CB 0.168 63.280 63.200 -0.146 0.000 0.849 283 S HN 0.535 nan 8.310 nan 0.000 0.494 284 P HA 0.079 nan 4.420 nan 0.000 0.251 284 P C -0.261 176.930 177.300 -0.181 0.000 1.251 284 P CA 0.265 63.246 63.100 -0.198 0.000 0.763 284 P CB -0.056 31.559 31.700 -0.142 0.000 1.067 285 D N -0.616 119.683 120.400 -0.169 0.000 2.328 285 D HA 0.099 4.740 4.640 0.001 0.000 0.221 285 D C 1.791 177.998 176.300 -0.155 0.000 1.072 285 D CA 0.088 54.008 54.000 -0.134 0.000 0.850 285 D CB 0.120 40.858 40.800 -0.102 0.000 0.922 285 D HN 0.264 nan 8.370 nan 0.000 0.516 286 L N -0.452 120.637 121.223 -0.223 0.000 2.209 286 L HA 0.042 4.382 4.340 0.001 0.000 0.207 286 L C 0.458 177.204 176.870 -0.206 0.000 1.094 286 L CA 0.509 55.208 54.840 -0.236 0.000 0.790 286 L CB 0.068 41.907 42.059 -0.366 0.000 0.932 286 L HN -0.031 nan 8.230 nan 0.000 0.447 287 L N 1.199 122.274 121.223 -0.247 0.000 2.262 287 L HA 0.351 4.691 4.340 0.001 0.000 0.288 287 L C -2.102 174.680 176.870 -0.147 0.000 1.035 287 L CA -1.449 53.234 54.840 -0.262 0.000 0.820 287 L CB 0.805 42.557 42.059 -0.512 0.000 1.204 287 L HN -0.202 nan 8.230 nan 0.000 0.424 288 P HA 0.064 nan 4.420 nan 0.000 0.272 288 P C 0.574 177.997 177.300 0.206 0.000 1.240 288 P CA -0.383 62.755 63.100 0.063 0.000 0.791 288 P CB 0.738 32.486 31.700 0.079 0.000 0.978 289 E N 0.427 120.734 120.200 0.178 0.000 2.118 289 E HA -0.231 4.119 4.350 0.001 0.000 0.195 289 E C 0.376 177.101 176.600 0.209 0.000 0.992 289 E CA 1.335 57.866 56.400 0.218 0.000 0.804 289 E CB -0.262 29.498 29.700 0.100 0.000 0.741 289 E HN 0.431 nan 8.360 nan 0.000 0.458 290 D N -0.423 120.083 120.400 0.177 0.000 2.390 290 D HA -0.109 4.532 4.640 0.001 0.000 0.235 290 D C 1.199 177.624 176.300 0.207 0.000 1.040 290 D CA 0.351 54.430 54.000 0.133 0.000 0.923 290 D CB -0.275 40.632 40.800 0.177 0.000 0.886 290 D HN 0.415 nan 8.370 nan 0.000 0.532 291 F N -0.745 119.285 119.950 0.133 0.000 2.325 291 F HA -0.115 4.413 4.527 0.001 0.000 0.299 291 F C 1.965 177.879 175.800 0.191 0.000 1.090 291 F CA 0.309 58.424 58.000 0.192 0.000 1.392 291 F CB -0.763 38.282 39.000 0.074 0.000 1.053 291 F HN -0.001 nan 8.300 nan 0.000 0.521 292 V N 1.383 120.790 119.914 -0.845 0.000 2.392 292 V HA -0.256 3.865 4.120 0.001 0.000 0.249 292 V C 2.338 178.400 176.094 -0.053 0.000 1.059 292 V CA 1.984 63.921 62.300 -0.604 0.000 1.051 292 V CB -1.459 30.028 31.823 -0.560 0.000 0.658 292 V HN 0.543 nan 8.190 nan 0.000 0.455 293 R N -0.828 119.567 120.500 -0.176 0.000 2.328 293 R HA 0.139 4.480 4.340 0.001 0.000 0.200 293 R C 1.077 177.180 176.300 -0.328 0.000 0.983 293 R CA 0.978 56.918 56.100 -0.266 0.000 1.062 293 R CB -0.666 29.336 30.300 -0.497 0.000 0.956 293 R HN 0.619 nan 8.270 nan 0.000 0.479 294 Y N -0.638 119.836 120.300 0.291 0.000 2.626 294 Y HA 0.196 4.746 4.550 0.001 0.000 0.248 294 Y C 0.862 177.031 175.900 0.449 0.000 1.147 294 Y CA -1.138 57.185 58.100 0.372 0.000 1.219 294 Y CB 1.084 39.691 38.460 0.245 0.000 1.279 294 Y HN 0.357 nan 8.280 nan 0.000 0.541 295 C N -1.738 117.892 119.300 0.551 0.000 3.098 295 C HA 0.511 4.972 4.460 0.001 0.000 0.265 295 C C -0.224 174.935 174.990 0.281 0.000 1.572 295 C CA -0.813 58.479 59.018 0.457 0.000 1.788 295 C CB -1.951 25.980 27.740 0.318 0.000 2.982 295 C HN 0.080 nan 8.230 nan 0.000 0.532 296 F N 3.215 123.267 119.950 0.169 0.000 2.399 296 F HA 0.629 5.157 4.527 0.001 0.000 0.334 296 F C 1.441 177.297 175.800 0.093 0.000 1.097 296 F CA 1.263 59.336 58.000 0.122 0.000 1.076 296 F CB 1.602 40.683 39.000 0.135 0.000 1.162 296 F HN 0.667 nan 8.300 nan 0.000 0.495 297 S N 1.747 117.567 115.700 0.199 0.000 3.160 297 S HA -0.274 4.197 4.470 0.001 0.000 0.634 297 S C -0.615 174.021 174.600 0.061 0.000 2.861 297 S CA 0.540 58.811 58.200 0.118 0.000 3.097 297 S CB -1.142 62.130 63.200 0.120 0.000 0.331 297 S HN 0.858 nan 8.310 nan 0.000 1.767 298 E N -0.399 119.815 120.200 0.024 0.000 2.235 298 E HA 0.639 4.990 4.350 0.001 0.000 0.252 298 E C -0.721 175.871 176.600 -0.014 0.000 0.886 298 E CA -0.890 55.507 56.400 -0.006 0.000 0.767 298 E CB 1.141 30.826 29.700 -0.025 0.000 1.205 298 E HN 0.590 nan 8.360 nan 0.000 0.421 299 M N 3.224 122.799 119.600 -0.042 0.000 2.268 299 M HA 0.177 4.657 4.480 0.001 0.000 0.349 299 M C 1.079 177.375 176.300 -0.006 0.000 1.485 299 M CA 0.176 55.432 55.300 -0.073 0.000 1.094 299 M CB 1.048 33.539 32.600 -0.183 0.000 1.843 299 M HN 0.868 nan 8.290 nan 0.000 0.460 300 A N 6.447 129.272 122.820 0.007 0.000 1.892 300 A HA -0.084 4.237 4.320 0.001 0.000 0.218 300 A C -0.657 176.954 177.584 0.046 0.000 1.188 300 A CA 1.596 53.654 52.037 0.036 0.000 0.631 300 A CB -2.017 17.006 19.000 0.037 0.000 0.822 300 A HN 0.785 nan 8.150 nan 0.000 0.447 301 P HA -0.109 nan 4.420 nan 0.000 0.216 301 P C 1.542 178.913 177.300 0.118 0.000 1.150 301 P CA 1.336 64.482 63.100 0.076 0.000 0.837 301 P CB -0.128 31.633 31.700 0.102 0.000 0.786 302 V N -0.946 119.061 119.914 0.154 0.000 2.453 302 V HA -0.240 3.881 4.120 0.001 0.000 0.247 302 V C 2.510 178.693 176.094 0.147 0.000 1.048 302 V CA 1.771 64.225 62.300 0.257 0.000 1.049 302 V CB -1.434 30.549 31.823 0.267 0.000 0.672 302 V HN 0.203 nan 8.190 nan 0.000 0.457 303 C N 0.424 119.776 119.300 0.086 0.000 2.429 303 C HA -0.104 4.356 4.460 0.001 0.000 0.277 303 C C 3.117 178.128 174.990 0.034 0.000 1.262 303 C CA 0.759 59.809 59.018 0.053 0.000 1.733 303 C CB -1.378 26.393 27.740 0.051 0.000 2.010 303 C HN 0.627 nan 8.230 nan 0.000 0.483 304 A N 0.440 123.278 122.820 0.030 0.000 1.873 304 A HA -0.148 4.173 4.320 0.001 0.000 0.218 304 A C 2.312 179.865 177.584 -0.050 0.000 1.193 304 A CA 2.506 54.540 52.037 -0.005 0.000 0.629 304 A CB -0.888 18.106 19.000 -0.011 0.000 0.826 304 A HN 0.365 nan 8.150 nan 0.000 0.447 305 V N -0.631 119.231 119.914 -0.087 0.000 2.244 305 V HA -0.211 3.909 4.120 0.001 0.000 0.244 305 V C 2.566 178.568 176.094 -0.152 0.000 1.042 305 V CA 2.019 64.186 62.300 -0.223 0.000 1.006 305 V CB -0.780 30.688 31.823 -0.591 0.000 0.641 305 V HN 0.361 nan 8.190 nan 0.000 0.446 306 V N 0.833 120.719 119.914 -0.046 0.000 2.515 306 V HA -0.121 3.999 4.120 0.001 0.000 0.250 306 V C 2.554 178.640 176.094 -0.012 0.000 1.058 306 V CA 1.980 64.320 62.300 0.066 0.000 1.064 306 V CB -1.190 30.726 31.823 0.155 0.000 0.675 306 V HN 0.627 nan 8.190 nan 0.000 0.461 307 G N -0.090 108.690 108.800 -0.033 0.000 2.448 307 G HA2 -0.077 3.883 3.960 0.001 0.000 0.218 307 G HA3 -0.077 3.883 3.960 0.001 0.000 0.218 307 G C 1.568 176.414 174.900 -0.090 0.000 1.135 307 G CA 0.817 45.882 45.100 -0.058 0.000 0.784 307 G HN 0.567 nan 8.290 nan 0.000 0.543 308 G N 1.018 109.761 108.800 -0.095 0.000 2.394 308 G HA2 -0.083 3.877 3.960 0.001 0.000 0.215 308 G HA3 -0.083 3.877 3.960 0.001 0.000 0.215 308 G C 1.631 176.436 174.900 -0.158 0.000 1.165 308 G CA 0.700 45.730 45.100 -0.117 0.000 0.784 308 G HN 0.288 nan 8.290 nan 0.000 0.535 309 I N 0.482 120.938 120.570 -0.191 0.000 2.202 309 I HA -0.031 4.140 4.170 0.001 0.000 0.242 309 I C 2.619 178.596 176.117 -0.234 0.000 1.091 309 I CA 0.632 61.769 61.300 -0.272 0.000 1.368 309 I CB -1.114 36.574 38.000 -0.520 0.000 1.058 309 I HN 0.112 nan 8.210 nan 0.000 0.410 310 L N 1.700 122.811 121.223 -0.187 0.000 2.012 310 L HA -0.136 4.205 4.340 0.001 0.000 0.210 310 L C 2.618 179.295 176.870 -0.322 0.000 1.073 310 L CA 2.256 56.969 54.840 -0.212 0.000 0.748 310 L CB -1.154 40.805 42.059 -0.167 0.000 0.891 310 L HN 0.211 nan 8.230 nan 0.000 0.431 311 A N -1.208 121.455 122.820 -0.261 0.000 1.908 311 A HA -0.297 4.024 4.320 0.001 0.000 0.218 311 A C 2.271 179.687 177.584 -0.280 0.000 1.181 311 A CA 1.878 53.754 52.037 -0.269 0.000 0.627 311 A CB -0.729 18.163 19.000 -0.180 0.000 0.818 311 A HN 0.564 nan 8.150 nan 0.000 0.445 312 Q N -0.341 119.316 119.800 -0.239 0.000 2.167 312 Q HA -0.135 4.205 4.340 0.001 0.000 0.202 312 Q C 1.847 177.688 176.000 -0.265 0.000 0.970 312 Q CA 1.754 57.425 55.803 -0.221 0.000 0.855 312 Q CB -0.219 28.405 28.738 -0.191 0.000 0.911 312 Q HN 0.641 nan 8.270 nan 0.000 0.438 313 E N -0.107 119.907 120.200 -0.311 0.000 2.072 313 E HA -0.110 4.241 4.350 0.001 0.000 0.191 313 E C 2.078 178.450 176.600 -0.380 0.000 0.985 313 E CA 0.943 57.163 56.400 -0.299 0.000 0.801 313 E CB -0.222 29.368 29.700 -0.183 0.000 0.750 313 E HN 0.477 nan 8.360 nan 0.000 0.452 314 I N 0.607 120.746 120.570 -0.717 0.000 2.163 314 I HA -0.261 3.910 4.170 0.001 0.000 0.243 314 I C 2.440 178.359 176.117 -0.330 0.000 1.085 314 I CA 0.806 61.621 61.300 -0.809 0.000 1.347 314 I CB -0.403 37.103 38.000 -0.824 0.000 1.044 314 I HN -0.070 nan 8.210 nan 0.000 0.408 315 V N 0.933 120.690 119.914 -0.262 0.000 2.255 315 V HA -0.321 3.800 4.120 0.001 0.000 0.247 315 V C 2.478 178.504 176.094 -0.114 0.000 1.051 315 V CA 1.935 64.140 62.300 -0.158 0.000 1.018 315 V CB -0.742 30.994 31.823 -0.144 0.000 0.641 315 V HN 0.384 nan 8.190 nan 0.000 0.445 316 K N 0.088 120.404 120.400 -0.140 0.000 2.044 316 K HA -0.222 4.098 4.320 0.001 0.000 0.210 316 K C 2.330 178.916 176.600 -0.024 0.000 1.049 316 K CA 1.682 57.903 56.287 -0.111 0.000 0.927 316 K CB -0.523 31.862 32.500 -0.192 0.000 0.713 316 K HN 0.488 nan 8.250 nan 0.000 0.443 317 A N 1.449 124.257 122.820 -0.021 0.000 1.883 317 A HA -0.165 4.155 4.320 0.001 0.000 0.217 317 A C 2.166 179.853 177.584 0.171 0.000 1.186 317 A CA 1.450 53.542 52.037 0.090 0.000 0.624 317 A CB -0.710 18.366 19.000 0.128 0.000 0.822 317 A HN 0.181 nan 8.150 nan 0.000 0.444 318 L N 0.309 121.574 121.223 0.069 0.000 2.093 318 L HA -0.143 4.197 4.340 0.001 0.000 0.208 318 L C 2.929 179.824 176.870 0.043 0.000 1.085 318 L CA 1.519 56.392 54.840 0.054 0.000 0.755 318 L CB -0.433 41.631 42.059 0.008 0.000 0.904 318 L HN 0.596 nan 8.230 nan 0.000 0.435 319 S N -1.105 114.609 115.700 0.024 0.000 2.436 319 S HA -0.139 4.332 4.470 0.001 0.000 0.228 319 S C 0.989 175.609 174.600 0.033 0.000 1.014 319 S CA 0.081 58.288 58.200 0.011 0.000 0.950 319 S CB -0.172 63.017 63.200 -0.018 0.000 0.784 319 S HN 0.498 nan 8.310 nan 0.000 0.504 320 Q N -0.133 119.719 119.800 0.086 0.000 2.468 320 Q HA -0.202 4.138 4.340 0.001 0.000 0.289 320 Q C 0.918 176.990 176.000 0.119 0.000 1.299 320 Q CA 0.776 56.656 55.803 0.127 0.000 0.838 320 Q CB -1.235 27.523 28.738 0.033 0.000 1.195 320 Q HN 0.666 nan 8.270 nan 0.000 0.456 321 R N -0.237 120.304 120.500 0.069 0.000 2.191 321 R HA 0.073 4.414 4.340 0.001 0.000 0.196 321 R C -0.225 176.088 176.300 0.022 0.000 0.991 321 R CA 0.452 56.568 56.100 0.026 0.000 1.075 321 R CB 0.758 31.032 30.300 -0.044 0.000 1.040 321 R HN 0.153 nan 8.270 nan 0.000 0.526 322 D N 0.693 121.044 120.400 -0.082 0.000 2.490 322 D HA 0.277 4.918 4.640 0.001 0.000 0.232 322 D C -2.684 173.267 176.300 -0.582 0.000 1.053 322 D CA -1.764 52.110 54.000 -0.209 0.000 0.914 322 D CB 2.133 42.830 40.800 -0.172 0.000 1.431 322 D HN -0.008 nan 8.370 nan 0.000 0.483 323 P HA 0.201 nan 4.420 nan 0.000 0.269 323 P C -2.554 174.421 177.300 -0.542 0.000 1.252 323 P CA -0.959 61.535 63.100 -1.010 0.000 0.780 323 P CB -0.296 31.155 31.700 -0.414 0.000 0.829 324 P HA 0.103 nan 4.420 nan 0.000 0.275 324 P C -0.076 177.162 177.300 -0.103 0.000 1.227 324 P CA -0.005 62.910 63.100 -0.308 0.000 0.781 324 P CB 0.181 31.743 31.700 -0.230 0.000 0.906 325 H N 1.500 120.563 119.070 -0.011 0.000 3.107 325 H HA -0.032 4.524 4.556 0.001 0.000 0.301 325 H C 0.763 176.149 175.328 0.097 0.000 0.981 325 H CA 0.516 56.583 56.048 0.032 0.000 1.443 325 H CB -0.501 29.280 29.762 0.032 0.000 1.479 325 H HN 0.321 nan 8.280 nan 0.000 0.564 326 N N 3.654 122.434 118.700 0.133 0.000 2.434 326 N HA -0.076 4.665 4.740 0.001 0.000 0.273 326 N C 0.533 176.066 175.510 0.038 0.000 1.210 326 N CA 0.474 53.477 53.050 -0.078 0.000 0.992 326 N CB -0.311 38.039 38.487 -0.228 0.000 1.355 326 N HN 0.720 nan 8.380 nan 0.000 0.495 327 N N 1.495 120.258 118.700 0.104 0.000 3.228 327 N HA -0.167 4.573 4.740 0.001 0.000 0.232 327 N C -1.317 174.111 175.510 -0.137 0.000 0.421 327 N CA 0.720 53.744 53.050 -0.044 0.000 3.714 327 N CB -1.239 37.347 38.487 0.164 0.000 1.199 327 N HN 0.272 nan 8.380 nan 0.000 0.298 328 F N 0.266 120.365 119.950 0.248 0.000 2.480 328 F HA 0.618 5.146 4.527 0.001 0.000 0.329 328 F C -0.542 175.361 175.800 0.172 0.000 1.091 328 F CA -0.672 57.459 58.000 0.218 0.000 0.972 328 F CB 1.645 40.792 39.000 0.245 0.000 1.150 328 F HN 0.159 nan 8.300 nan 0.000 0.467 329 F N 4.054 124.068 119.950 0.108 0.000 2.477 329 F HA 0.617 5.144 4.527 0.001 0.000 0.335 329 F C -1.856 173.929 175.800 -0.026 0.000 1.130 329 F CA -1.409 56.634 58.000 0.073 0.000 0.948 329 F CB 0.704 39.755 39.000 0.085 0.000 1.154 329 F HN 0.230 nan 8.300 nan 0.000 0.439 330 F N 7.253 127.012 119.950 -0.318 0.000 2.467 330 F HA 0.451 4.978 4.527 0.001 0.000 0.336 330 F C -1.023 174.523 175.800 -0.423 0.000 1.123 330 F CA -0.899 56.977 58.000 -0.207 0.000 0.964 330 F CB 1.611 40.602 39.000 -0.015 0.000 1.136 330 F HN 0.386 nan 8.300 nan 0.000 0.447 331 F N 3.781 123.620 119.950 -0.184 0.000 2.493 331 F HA 0.431 4.958 4.527 0.001 0.000 0.329 331 F C -1.000 174.878 175.800 0.129 0.000 1.126 331 F CA -1.033 56.905 58.000 -0.103 0.000 0.937 331 F CB 1.050 40.023 39.000 -0.044 0.000 1.146 331 F HN 0.358 nan 8.300 nan 0.000 0.442 332 D N 3.794 123.858 120.400 -0.560 0.000 2.441 332 D HA 0.309 4.950 4.640 0.001 0.000 0.231 332 D C 0.886 176.613 176.300 -0.955 0.000 1.073 332 D CA -0.324 53.333 54.000 -0.571 0.000 0.850 332 D CB 1.553 42.244 40.800 -0.181 0.000 1.062 332 D HN 0.746 nan 8.370 nan 0.000 0.524 333 G N 2.904 111.115 108.800 -0.982 0.000 2.848 333 G HA2 -0.151 3.809 3.960 0.001 0.000 0.208 333 G HA3 -0.151 3.809 3.960 0.001 0.000 0.208 333 G C 1.039 175.803 174.900 -0.227 0.000 1.152 333 G CA 0.186 44.965 45.100 -0.534 0.000 0.789 333 G HN 0.459 nan 8.290 nan 0.000 0.531 334 M N -0.337 119.011 119.600 -0.420 0.000 2.486 334 M HA 0.350 4.831 4.480 0.001 0.000 0.264 334 M C 1.971 178.068 176.300 -0.339 0.000 1.125 334 M CA 1.111 56.093 55.300 -0.529 0.000 1.144 334 M CB 0.174 32.258 32.600 -0.859 0.000 1.353 334 M HN 0.012 nan 8.290 nan 0.000 0.466 335 K N -1.334 118.900 120.400 -0.278 0.000 2.391 335 K HA 0.388 4.708 4.320 0.001 0.000 0.197 335 K C 0.717 177.264 176.600 -0.089 0.000 1.087 335 K CA 0.627 56.813 56.287 -0.167 0.000 1.012 335 K CB 0.540 32.955 32.500 -0.143 0.000 0.925 335 K HN 0.422 nan 8.250 nan 0.000 0.547 336 G N 2.625 111.370 108.800 -0.091 0.000 2.147 336 G HA2 -0.196 3.765 3.960 0.001 0.000 0.244 336 G HA3 -0.196 3.765 3.960 0.001 0.000 0.244 336 G C -0.477 174.496 174.900 0.121 0.000 1.005 336 G CA -0.198 44.941 45.100 0.065 0.000 0.713 336 G HN 0.184 nan 8.290 nan 0.000 0.515 337 N N 0.595 119.320 118.700 0.042 0.000 2.472 337 N HA 0.559 5.299 4.740 0.001 0.000 0.277 337 N C 0.406 176.043 175.510 0.211 0.000 1.081 337 N CA 0.712 53.820 53.050 0.096 0.000 0.973 337 N CB 1.587 40.092 38.487 0.029 0.000 1.105 337 N HN 0.564 nan 8.380 nan 0.000 0.470 338 G N 2.357 111.307 108.800 0.250 0.000 2.814 338 G HA2 0.473 4.434 3.960 0.001 0.000 0.300 338 G HA3 0.473 4.434 3.960 0.001 0.000 0.300 338 G C -0.539 174.495 174.900 0.224 0.000 1.406 338 G CA -0.356 44.910 45.100 0.277 0.000 1.041 338 G HN 0.373 nan 8.290 nan 0.000 0.532 339 I N 2.329 122.950 120.570 0.084 0.000 2.412 339 I HA 0.354 4.525 4.170 0.001 0.000 0.296 339 I C -0.172 176.102 176.117 0.262 0.000 0.987 339 I CA -1.207 60.197 61.300 0.173 0.000 1.180 339 I CB 1.740 39.838 38.000 0.164 0.000 1.340 339 I HN 0.030 nan 8.210 nan 0.000 0.455 340 V N 6.093 126.159 119.914 0.253 0.000 2.328 340 V HA 0.334 4.455 4.120 0.001 0.000 0.278 340 V C 0.184 176.432 176.094 0.257 0.000 1.021 340 V CA -0.609 61.853 62.300 0.271 0.000 0.838 340 V CB 1.333 33.243 31.823 0.145 0.000 0.999 340 V HN 0.632 nan 8.190 nan 0.000 0.447 341 E N 2.181 122.595 120.200 0.356 0.000 2.207 341 E HA 0.369 4.720 4.350 0.001 0.000 0.270 341 E C -0.996 175.802 176.600 0.331 0.000 0.927 341 E CA -0.425 56.160 56.400 0.309 0.000 0.799 341 E CB 2.507 32.404 29.700 0.328 0.000 1.172 341 E HN 0.638 nan 8.360 nan 0.000 0.404 342 C N 4.587 124.014 119.300 0.211 0.000 2.258 342 C HA 0.572 5.032 4.460 0.001 0.000 0.321 342 C C -1.023 174.055 174.990 0.147 0.000 1.168 342 C CA -0.426 58.700 59.018 0.180 0.000 1.531 342 C CB -1.621 26.163 27.740 0.074 0.000 2.095 342 C HN 0.478 nan 8.230 nan 0.000 0.449 343 L N 5.834 127.207 121.223 0.250 0.000 2.362 343 L HA 0.903 5.244 4.340 0.001 0.000 0.271 343 L C 0.909 177.885 176.870 0.176 0.000 1.002 343 L CA 0.720 55.630 54.840 0.116 0.000 0.818 343 L CB 1.930 43.970 42.059 -0.031 0.000 1.298 343 L HN 0.861 nan 8.230 nan 0.000 0.420 344 G N 1.267 110.087 108.800 0.033 0.000 3.426 344 G HA2 -0.108 3.853 3.960 0.001 0.000 0.196 344 G HA3 -0.108 3.853 3.960 0.001 0.000 0.196 344 G C -2.147 172.742 174.900 -0.018 0.000 1.763 344 G CA -0.435 44.692 45.100 0.045 0.000 1.210 344 G HN 0.513 nan 8.290 nan 0.000 0.472 345 P HA 0.000 nan 4.420 nan 0.000 0.216 345 P CA 0.000 63.082 63.100 -0.030 0.000 0.800 345 P CB 0.000 31.686 31.700 -0.023 0.000 0.726