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 3ec5_1_A DATA FIRST_RESID 27 DATA SEQUENCE KNSVSVDLPG SMKVLVSKSS NADGKYDLIA TVDALELSGT SDKNNGSGVL DATA SEQUENCE EGVKADASKV KLTISDDLGQ TTLEVFKSDG STLVSKKVTS KDKSSTYELF DATA SEQUENCE NEKGELSLKY ITRADKSSTY ELFNEKGELS LKYITRADKS STYELFNEKG DATA SEQUENCE ELSEKKITRA DKSSTYELFN EKGELSLKYI TRADGTRLEY TGIKSDGSGK DATA SEQUENCE AKEVLKGYVL EGTLTAEKTT LVVKEGTVTL SKNISKSGEV SVELNDTDSS DATA SEQUENCE AATKKTAAWN SGTSTLTITV NSKKTKDLVF TSSNTITVQQ YDSNGTSLEG DATA SEQUENCE SAVEITKLDE IKNALK 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 27 K HA 0.000 nan 4.320 nan 0.000 0.191 27 K C 0.000 176.612 176.600 0.020 0.000 0.988 27 K CA 0.000 56.298 56.287 0.019 0.000 0.838 27 K CB 0.000 32.514 32.500 0.023 0.000 1.064 28 N N 0.774 119.488 118.700 0.024 0.000 2.402 28 N HA 0.138 4.904 4.740 0.042 0.000 0.259 28 N C -1.059 174.470 175.510 0.032 0.000 1.167 28 N CA -0.120 52.945 53.050 0.025 0.000 0.949 28 N CB 0.946 39.449 38.487 0.026 0.000 1.212 28 N HN 0.467 nan 8.380 nan 0.000 0.493 29 S N 0.956 116.671 115.700 0.026 0.000 2.568 29 S HA 0.566 5.061 4.470 0.042 0.000 0.293 29 S C -0.620 173.991 174.600 0.019 0.000 1.089 29 S CA -0.748 57.469 58.200 0.028 0.000 0.945 29 S CB 1.639 64.855 63.200 0.027 0.000 1.077 29 S HN 0.335 nan 8.310 nan 0.000 0.485 30 V N 2.338 122.261 119.914 0.015 0.000 2.398 30 V HA 0.448 4.593 4.120 0.042 0.000 0.286 30 V C 0.337 176.433 176.094 0.004 0.000 1.026 30 V CA -0.593 61.710 62.300 0.005 0.000 0.868 30 V CB 1.661 33.481 31.823 -0.006 0.000 0.982 30 V HN 0.845 nan 8.190 nan 0.000 0.443 31 S N 4.154 119.857 115.700 0.004 0.000 2.505 31 S HA 0.498 4.993 4.470 0.042 0.000 0.276 31 S C -0.456 174.144 174.600 -0.000 0.000 1.274 31 S CA -0.340 57.862 58.200 0.004 0.000 1.053 31 S CB 0.526 63.729 63.200 0.005 0.000 0.919 31 S HN 0.508 nan 8.310 nan 0.000 0.490 32 V N 5.545 125.459 119.914 -0.000 0.000 2.540 32 V HA 0.407 4.552 4.120 0.042 0.000 0.302 32 V C -0.412 175.682 176.094 0.000 0.000 1.035 32 V CA -1.052 61.246 62.300 -0.003 0.000 0.873 32 V CB 2.057 33.876 31.823 -0.008 0.000 0.992 32 V HN 0.788 nan 8.190 nan 0.000 0.428 33 D N 4.231 124.631 120.400 -0.001 0.000 2.256 33 D HA 0.599 5.265 4.640 0.042 0.000 0.250 33 D C -0.496 175.805 176.300 0.001 0.000 1.093 33 D CA 0.050 54.050 54.000 0.001 0.000 0.882 33 D CB 2.082 42.882 40.800 0.000 0.000 1.185 33 D HN 0.291 nan 8.370 nan 0.000 0.437 34 L N 2.397 123.622 121.223 0.004 0.000 2.341 34 L HA 0.389 4.754 4.340 0.042 0.000 0.267 34 L C -2.371 174.502 176.870 0.005 0.000 1.009 34 L CA -2.239 52.604 54.840 0.005 0.000 0.819 34 L CB 2.055 44.120 42.059 0.009 0.000 1.323 34 L HN 0.025 nan 8.230 nan 0.000 0.425 35 P HA 0.100 nan 4.420 nan 0.000 0.262 35 P C 0.552 177.856 177.300 0.007 0.000 1.182 35 P CA 0.633 63.735 63.100 0.004 0.000 0.761 35 P CB 0.519 32.222 31.700 0.004 0.000 0.795 36 G N 1.935 110.737 108.800 0.004 0.000 2.135 36 G HA2 -0.202 3.784 3.960 0.042 0.000 0.183 36 G HA3 -0.202 3.784 3.960 0.042 0.000 0.183 36 G C 0.328 175.231 174.900 0.005 0.000 1.004 36 G CA -0.073 45.030 45.100 0.005 0.000 0.677 36 G HN 0.534 nan 8.290 nan 0.000 0.512 37 S N -1.237 114.465 115.700 0.003 0.000 3.631 37 S HA -0.197 4.298 4.470 0.042 0.000 0.366 37 S C 0.546 175.150 174.600 0.007 0.000 0.993 37 S CA 1.819 60.021 58.200 0.004 0.000 1.167 37 S CB -1.021 62.180 63.200 0.001 0.000 0.909 37 S HN 0.865 nan 8.310 nan 0.000 0.478 38 M N 0.252 119.858 119.600 0.009 0.000 2.662 38 M HA 0.526 5.032 4.480 0.042 0.000 0.310 38 M C -0.162 176.144 176.300 0.011 0.000 1.204 38 M CA -0.561 54.746 55.300 0.013 0.000 0.891 38 M CB 2.265 34.875 32.600 0.017 0.000 1.732 38 M HN 0.063 nan 8.290 nan 0.000 0.467 39 K N 1.075 121.482 120.400 0.012 0.000 2.378 39 K HA 0.719 5.064 4.320 0.042 0.000 0.252 39 K C -1.911 174.697 176.600 0.013 0.000 0.931 39 K CA -0.620 55.673 56.287 0.011 0.000 0.794 39 K CB 2.752 35.258 32.500 0.010 0.000 1.181 39 K HN 0.524 nan 8.250 nan 0.000 0.425 40 V N 4.840 124.761 119.914 0.012 0.000 2.715 40 V HA 0.516 4.662 4.120 0.042 0.000 0.310 40 V C -1.467 174.635 176.094 0.013 0.000 1.054 40 V CA -0.933 61.376 62.300 0.015 0.000 0.928 40 V CB 1.681 33.514 31.823 0.016 0.000 1.007 40 V HN 0.576 nan 8.190 nan 0.000 0.437 41 L N 6.221 127.455 121.223 0.018 0.000 2.313 41 L HA 0.619 4.984 4.340 0.042 0.000 0.283 41 L C -0.419 176.466 176.870 0.026 0.000 1.013 41 L CA -0.265 54.587 54.840 0.019 0.000 0.816 41 L CB 1.598 43.670 42.059 0.021 0.000 1.236 41 L HN 0.485 nan 8.230 nan 0.000 0.419 42 V N 2.101 122.029 119.914 0.024 0.000 2.448 42 V HA 0.357 4.503 4.120 0.042 0.000 0.295 42 V C 0.528 176.655 176.094 0.054 0.000 1.025 42 V CA -0.821 61.501 62.300 0.036 0.000 0.859 42 V CB 1.865 33.688 31.823 -0.000 0.000 0.988 42 V HN 0.878 nan 8.190 nan 0.000 0.431 43 S N 3.405 119.164 115.700 0.098 0.000 2.552 43 S HA 0.073 4.569 4.470 0.042 0.000 0.289 43 S C 1.158 175.842 174.600 0.141 0.000 1.304 43 S CA 0.085 58.352 58.200 0.112 0.000 1.063 43 S CB 0.431 63.706 63.200 0.124 0.000 0.848 43 S HN 0.770 nan 8.310 nan 0.000 0.499 44 K N 2.038 122.498 120.400 0.099 0.000 2.155 44 K HA -0.011 4.334 4.320 0.042 0.000 0.203 44 K C 0.751 177.451 176.600 0.166 0.000 1.052 44 K CA 0.832 57.176 56.287 0.095 0.000 0.948 44 K CB -0.047 32.485 32.500 0.054 0.000 0.728 44 K HN 0.734 nan 8.250 nan 0.000 0.448 45 S N 1.010 116.798 115.700 0.148 0.000 2.499 45 S HA 0.200 4.696 4.470 0.042 0.000 0.279 45 S C 0.017 174.666 174.600 0.082 0.000 1.219 45 S CA -1.033 57.239 58.200 0.120 0.000 1.062 45 S CB 1.468 64.698 63.200 0.049 0.000 0.978 45 S HN 0.176 nan 8.310 nan 0.000 0.489 46 S N 3.135 118.823 115.700 -0.020 0.000 2.560 46 S HA 0.176 4.671 4.470 0.042 0.000 0.284 46 S C 0.440 174.882 174.600 -0.263 0.000 1.327 46 S CA -0.717 57.200 58.200 -0.472 0.000 1.055 46 S CB -0.193 62.745 63.200 -0.436 0.000 0.868 46 S HN 0.952 nan 8.310 nan 0.000 0.506 47 N N 2.110 120.633 118.700 -0.294 0.000 2.290 47 N HA 0.291 5.056 4.740 0.042 0.000 0.269 47 N C 1.232 176.662 175.510 -0.132 0.000 1.295 47 N CA -0.055 52.898 53.050 -0.161 0.000 0.932 47 N CB -0.442 37.967 38.487 -0.130 0.000 1.128 47 N HN 0.695 nan 8.380 nan 0.000 0.532 48 A N -1.034 121.735 122.820 -0.086 0.000 2.015 48 A HA -0.117 4.229 4.320 0.042 0.000 0.219 48 A C 1.154 178.699 177.584 -0.065 0.000 1.163 48 A CA 1.404 53.404 52.037 -0.062 0.000 0.646 48 A CB -0.557 18.418 19.000 -0.043 0.000 0.806 48 A HN 0.728 nan 8.150 nan 0.000 0.448 49 D N -1.223 119.129 120.400 -0.079 0.000 2.340 49 D HA 0.234 4.899 4.640 0.042 0.000 0.220 49 D C 1.208 177.454 176.300 -0.090 0.000 1.039 49 D CA 0.995 54.954 54.000 -0.069 0.000 0.866 49 D CB 0.155 40.920 40.800 -0.058 0.000 0.913 49 D HN 0.595 nan 8.370 nan 0.000 0.523 50 G N 1.320 110.033 108.800 -0.145 0.000 2.132 50 G HA2 -0.259 3.727 3.960 0.042 0.000 0.228 50 G HA3 -0.259 3.727 3.960 0.042 0.000 0.228 50 G C 0.239 174.955 174.900 -0.307 0.000 1.000 50 G CA -0.085 44.912 45.100 -0.171 0.000 0.693 50 G HN 0.277 nan 8.290 nan 0.000 0.515 51 K N -1.161 118.983 120.400 -0.426 0.000 2.352 51 K HA 0.743 5.089 4.320 0.042 0.000 0.240 51 K C -1.090 175.111 176.600 -0.666 0.000 1.017 51 K CA -0.963 55.095 56.287 -0.380 0.000 0.851 51 K CB 1.578 34.005 32.500 -0.120 0.000 1.261 51 K HN 0.109 nan 8.250 nan 0.000 0.451 52 Y N 0.077 120.381 120.300 0.005 0.000 2.425 52 Y HA 0.231 4.807 4.550 0.043 0.000 0.344 52 Y C -0.521 175.383 175.900 0.007 0.000 0.969 52 Y CA -1.104 57.000 58.100 0.006 0.000 1.052 52 Y CB 1.601 40.065 38.460 0.006 0.000 1.215 52 Y HN 0.415 nan 8.280 nan 0.000 0.451 53 D N 3.330 123.806 120.400 0.126 0.000 2.256 53 D HA 0.434 5.100 4.640 0.042 0.000 0.250 53 D C -0.688 175.662 176.300 0.083 0.000 1.093 53 D CA -0.024 54.024 54.000 0.079 0.000 0.882 53 D CB 1.362 42.191 40.800 0.048 0.000 1.185 53 D HN 0.404 nan 8.370 nan 0.000 0.437 54 L N 2.583 123.844 121.223 0.064 0.000 2.341 54 L HA 0.567 4.933 4.340 0.042 0.000 0.278 54 L C -0.401 176.493 176.870 0.040 0.000 1.005 54 L CA -0.860 54.011 54.840 0.052 0.000 0.818 54 L CB 1.519 43.607 42.059 0.048 0.000 1.259 54 L HN 0.145 nan 8.230 nan 0.000 0.418 55 I N 2.245 122.836 120.570 0.034 0.000 2.647 55 I HA 0.805 5.001 4.170 0.042 0.000 0.295 55 I C -0.588 175.545 176.117 0.027 0.000 1.078 55 I CA -0.139 61.179 61.300 0.029 0.000 1.048 55 I CB 2.300 40.316 38.000 0.026 0.000 1.239 55 I HN 0.678 nan 8.210 nan 0.000 0.421 56 A N 2.940 125.776 122.820 0.027 0.000 2.540 56 A HA 0.749 5.094 4.320 0.042 0.000 0.297 56 A C -1.058 176.541 177.584 0.026 0.000 1.056 56 A CA -0.555 51.497 52.037 0.025 0.000 0.700 56 A CB 1.320 20.336 19.000 0.026 0.000 1.280 56 A HN 0.501 nan 8.150 nan 0.000 0.398 57 T N 1.862 116.430 114.554 0.023 0.000 2.749 57 T HA 0.561 4.937 4.350 0.042 0.000 0.287 57 T C -0.480 174.235 174.700 0.024 0.000 0.970 57 T CA -0.318 61.796 62.100 0.024 0.000 0.980 57 T CB 0.978 69.859 68.868 0.020 0.000 0.924 57 T HN 0.667 nan 8.240 nan 0.000 0.456 58 V N 3.236 123.167 119.914 0.028 0.000 2.407 58 V HA 0.317 4.462 4.120 0.042 0.000 0.291 58 V C 0.220 176.332 176.094 0.031 0.000 1.018 58 V CA -0.911 61.407 62.300 0.029 0.000 0.842 58 V CB 1.309 33.153 31.823 0.035 0.000 0.996 58 V HN 0.972 nan 8.190 nan 0.000 0.426 59 D N 5.004 125.419 120.400 0.026 0.000 2.740 59 D HA -0.242 4.423 4.640 0.042 0.000 0.231 59 D C 1.036 177.352 176.300 0.026 0.000 1.194 59 D CA 1.767 55.782 54.000 0.025 0.000 0.673 59 D CB -0.688 40.130 40.800 0.029 0.000 0.995 59 D HN 1.573 nan 8.370 nan 0.000 0.411 60 A N -1.593 121.241 122.820 0.023 0.000 3.553 60 A HA -0.281 4.064 4.320 0.042 0.000 0.261 60 A C 0.525 178.123 177.584 0.024 0.000 1.096 60 A CA 1.130 53.180 52.037 0.022 0.000 1.308 60 A CB -1.626 17.386 19.000 0.021 0.000 1.084 60 A HN 0.892 nan 8.150 nan 0.000 0.914 61 L N 1.357 122.597 121.223 0.028 0.000 2.282 61 L HA 0.620 4.985 4.340 0.042 0.000 0.288 61 L C 0.193 177.081 176.870 0.030 0.000 1.033 61 L CA -0.196 54.662 54.840 0.031 0.000 0.807 61 L CB 1.040 43.121 42.059 0.037 0.000 1.209 61 L HN 0.276 nan 8.230 nan 0.000 0.423 62 E N 5.532 125.749 120.200 0.028 0.000 2.257 62 E HA 0.322 4.697 4.350 0.042 0.000 0.278 62 E C -0.975 175.644 176.600 0.031 0.000 1.049 62 E CA -0.079 56.337 56.400 0.027 0.000 0.876 62 E CB 0.821 30.536 29.700 0.024 0.000 1.035 62 E HN 0.557 nan 8.360 nan 0.000 0.419 63 L N 1.769 123.011 121.223 0.032 0.000 2.313 63 L HA 0.580 4.946 4.340 0.042 0.000 0.268 63 L C 0.041 176.930 176.870 0.033 0.000 1.010 63 L CA -0.798 54.064 54.840 0.036 0.000 0.814 63 L CB 1.807 43.890 42.059 0.040 0.000 1.304 63 L HN 0.528 nan 8.230 nan 0.000 0.441 64 S N -0.506 115.214 115.700 0.034 0.000 2.537 64 S HA 0.910 5.406 4.470 0.042 0.000 0.271 64 S C -0.798 173.821 174.600 0.033 0.000 1.148 64 S CA -0.259 57.960 58.200 0.032 0.000 0.868 64 S CB 2.171 65.387 63.200 0.027 0.000 1.115 64 S HN 1.022 nan 8.310 nan 0.000 0.461 65 G N 0.288 109.108 108.800 0.034 0.000 2.663 65 G HA2 0.732 4.717 3.960 0.042 0.000 0.299 65 G HA3 0.732 4.717 3.960 0.042 0.000 0.299 65 G C -1.605 173.318 174.900 0.039 0.000 1.372 65 G CA -0.670 44.452 45.100 0.035 0.000 0.781 65 G HN 0.934 nan 8.290 nan 0.000 0.491 66 T N 0.010 114.588 114.554 0.041 0.000 2.971 66 T HA 0.658 5.033 4.350 0.042 0.000 0.304 66 T C -0.727 174.009 174.700 0.060 0.000 1.038 66 T CA -0.385 61.743 62.100 0.047 0.000 1.007 66 T CB 1.577 70.459 68.868 0.024 0.000 1.055 66 T HN 0.709 nan 8.240 nan 0.000 0.451 67 S N 0.773 116.531 115.700 0.098 0.000 2.600 67 S HA 0.458 4.954 4.470 0.042 0.000 0.300 67 S C 0.284 174.981 174.600 0.162 0.000 1.087 67 S CA -0.791 57.475 58.200 0.110 0.000 0.965 67 S CB 1.046 64.310 63.200 0.106 0.000 1.089 67 S HN 0.749 nan 8.310 nan 0.000 0.496 68 D N 1.671 122.148 120.400 0.128 0.000 2.349 68 D HA 0.124 4.789 4.640 0.042 0.000 0.224 68 D C 0.136 176.574 176.300 0.230 0.000 1.029 68 D CA 0.518 54.617 54.000 0.165 0.000 0.879 68 D CB 0.115 40.969 40.800 0.091 0.000 0.906 68 D HN 0.180 nan 8.370 nan 0.000 0.528 69 K N 0.497 120.984 120.400 0.145 0.000 2.166 69 K HA 0.262 4.607 4.320 0.042 0.000 0.245 69 K C 0.560 177.034 176.600 -0.209 0.000 0.967 69 K CA -0.444 55.841 56.287 -0.003 0.000 0.863 69 K CB 1.643 34.133 32.500 -0.017 0.000 1.107 69 K HN 0.170 nan 8.250 nan 0.000 0.436 70 N N -0.019 118.410 118.700 -0.453 0.000 2.203 70 N HA -0.064 4.701 4.740 0.042 0.000 0.207 70 N C 0.257 175.564 175.510 -0.339 0.000 1.130 70 N CA -0.205 52.395 53.050 -0.750 0.000 0.861 70 N CB 0.165 37.983 38.487 -1.115 0.000 1.005 70 N HN 0.399 nan 8.380 nan 0.000 0.507 71 N N 0.204 118.789 118.700 -0.191 0.000 2.236 71 N HA 0.147 4.913 4.740 0.042 0.000 0.196 71 N C 1.116 176.587 175.510 -0.066 0.000 1.114 71 N CA 0.687 53.672 53.050 -0.109 0.000 0.859 71 N CB 0.507 38.947 38.487 -0.079 0.000 0.982 71 N HN 0.348 nan 8.380 nan 0.000 0.493 72 G N -0.135 108.630 108.800 -0.057 0.000 2.218 72 G HA2 -0.264 3.721 3.960 0.042 0.000 0.216 72 G HA3 -0.264 3.721 3.960 0.042 0.000 0.216 72 G C 0.058 174.953 174.900 -0.008 0.000 0.994 72 G CA 0.193 45.280 45.100 -0.022 0.000 0.637 72 G HN 0.758 nan 8.290 nan 0.000 0.505 73 S N 0.059 115.751 115.700 -0.013 0.000 2.614 73 S HA 0.856 5.351 4.470 0.042 0.000 0.265 73 S C 0.864 175.474 174.600 0.016 0.000 1.303 73 S CA 0.883 59.084 58.200 0.002 0.000 1.000 73 S CB 2.163 65.362 63.200 -0.002 0.000 0.935 73 S HN 2.406 nan 8.310 nan 0.000 0.551 74 G N -0.449 108.364 108.800 0.023 0.000 2.250 74 G HA2 0.252 4.238 3.960 0.042 0.000 0.252 74 G HA3 0.252 4.238 3.960 0.042 0.000 0.252 74 G C -1.498 173.422 174.900 0.034 0.000 1.325 74 G CA -0.333 44.786 45.100 0.032 0.000 1.091 74 G HN 1.477 nan 8.290 nan 0.000 0.476 75 V N 0.393 120.329 119.914 0.038 0.000 2.638 75 V HA 0.785 4.930 4.120 0.042 0.000 0.306 75 V C -0.461 175.658 176.094 0.042 0.000 1.052 75 V CA -0.548 61.777 62.300 0.041 0.000 0.885 75 V CB 1.391 33.238 31.823 0.040 0.000 0.999 75 V HN 0.777 nan 8.190 nan 0.000 0.424 76 L N 3.870 125.121 121.223 0.046 0.000 2.333 76 L HA 0.769 5.134 4.340 0.042 0.000 0.263 76 L C -0.274 176.627 176.870 0.053 0.000 1.014 76 L CA -0.282 54.585 54.840 0.045 0.000 0.820 76 L CB 2.233 44.317 42.059 0.042 0.000 1.352 76 L HN 0.653 nan 8.230 nan 0.000 0.421 77 E N -0.574 119.656 120.200 0.049 0.000 2.429 77 E HA 0.838 5.213 4.350 0.042 0.000 0.276 77 E C -1.022 175.608 176.600 0.050 0.000 0.953 77 E CA -0.973 55.462 56.400 0.057 0.000 0.787 77 E CB 2.612 32.340 29.700 0.046 0.000 1.307 77 E HN 0.748 nan 8.360 nan 0.000 0.458 78 G N -0.219 108.615 108.800 0.057 0.000 2.601 78 G HA2 0.526 4.511 3.960 0.042 0.000 0.291 78 G HA3 0.526 4.511 3.960 0.042 0.000 0.291 78 G C -1.722 173.211 174.900 0.055 0.000 1.456 78 G CA -0.474 44.655 45.100 0.049 0.000 0.804 78 G HN 0.289 nan 8.290 nan 0.000 0.499 79 V N 0.758 120.699 119.914 0.046 0.000 2.588 79 V HA 0.473 4.619 4.120 0.042 0.000 0.304 79 V C 0.040 176.160 176.094 0.043 0.000 1.042 79 V CA -0.963 61.365 62.300 0.047 0.000 0.877 79 V CB 1.779 33.624 31.823 0.037 0.000 0.996 79 V HN 0.759 nan 8.190 nan 0.000 0.425 80 K N 2.073 122.502 120.400 0.048 0.000 2.107 80 K HA 0.569 4.915 4.320 0.042 0.000 0.251 80 K C 1.273 177.894 176.600 0.036 0.000 1.012 80 K CA 0.112 56.424 56.287 0.043 0.000 0.920 80 K CB 1.003 33.532 32.500 0.048 0.000 1.033 80 K HN 0.778 nan 8.250 nan 0.000 0.478 81 A N 1.444 124.283 122.820 0.032 0.000 2.125 81 A HA -0.148 4.197 4.320 0.042 0.000 0.219 81 A C 1.113 178.714 177.584 0.028 0.000 1.156 81 A CA 1.859 53.912 52.037 0.028 0.000 0.671 81 A CB -0.512 18.503 19.000 0.025 0.000 0.794 81 A HN 0.839 nan 8.150 nan 0.000 0.459 82 D N -2.358 118.062 120.400 0.033 0.000 2.328 82 D HA 0.388 5.054 4.640 0.042 0.000 0.221 82 D C 0.767 177.088 176.300 0.035 0.000 1.072 82 D CA 0.669 54.688 54.000 0.033 0.000 0.850 82 D CB -0.196 40.625 40.800 0.036 0.000 0.922 82 D HN 0.930 nan 8.370 nan 0.000 0.516 83 A N -0.903 121.939 122.820 0.036 0.000 3.384 83 A HA -0.194 4.151 4.320 0.042 0.000 0.260 83 A C 0.883 178.497 177.584 0.049 0.000 1.168 83 A CA 0.664 52.723 52.037 0.037 0.000 1.253 83 A CB -2.465 16.553 19.000 0.030 0.000 1.122 83 A HN 0.286 nan 8.150 nan 0.000 0.934 84 S N 1.328 117.063 115.700 0.057 0.000 2.558 84 S HA 0.392 4.887 4.470 0.042 0.000 0.288 84 S C 0.341 174.998 174.600 0.094 0.000 1.318 84 S CA 0.084 58.331 58.200 0.078 0.000 1.056 84 S CB 0.440 63.683 63.200 0.072 0.000 0.853 84 S HN 0.413 nan 8.310 nan 0.000 0.505 85 K N 2.278 122.764 120.400 0.144 0.000 2.182 85 K HA 0.527 4.873 4.320 0.042 0.000 0.262 85 K C -0.943 175.802 176.600 0.242 0.000 0.957 85 K CA -0.615 55.774 56.287 0.169 0.000 0.842 85 K CB 1.535 34.129 32.500 0.157 0.000 1.099 85 K HN 0.317 nan 8.250 nan 0.000 0.438 86 V N 2.625 122.645 119.914 0.177 0.000 2.487 86 V HA 0.374 4.520 4.120 0.042 0.000 0.298 86 V C -0.130 176.060 176.094 0.161 0.000 1.028 86 V CA -0.896 61.492 62.300 0.146 0.000 0.860 86 V CB 1.784 33.659 31.823 0.087 0.000 0.991 86 V HN 0.581 nan 8.190 nan 0.000 0.427 87 K N 4.164 124.677 120.400 0.187 0.000 2.358 87 K HA 0.613 4.958 4.320 0.042 0.000 0.260 87 K C -1.606 175.056 176.600 0.104 0.000 0.956 87 K CA -0.803 55.585 56.287 0.168 0.000 0.834 87 K CB 1.794 34.460 32.500 0.278 0.000 1.102 87 K HN 0.546 nan 8.250 nan 0.000 0.431 88 L N 3.839 125.109 121.223 0.078 0.000 2.280 88 L HA 0.408 4.774 4.340 0.042 0.000 0.287 88 L C -1.042 175.861 176.870 0.055 0.000 1.023 88 L CA 0.266 55.141 54.840 0.059 0.000 0.819 88 L CB 1.576 43.665 42.059 0.050 0.000 1.212 88 L HN 0.513 nan 8.230 nan 0.000 0.420 89 T N 6.745 121.330 114.554 0.051 0.000 2.771 89 T HA 0.600 4.975 4.350 0.042 0.000 0.281 89 T C -0.095 174.625 174.700 0.034 0.000 0.982 89 T CA -0.048 62.078 62.100 0.044 0.000 0.978 89 T CB 0.652 69.548 68.868 0.046 0.000 0.930 89 T HN 0.432 nan 8.240 nan 0.000 0.447 90 I N 3.169 123.756 120.570 0.028 0.000 2.389 90 I HA 0.294 4.490 4.170 0.042 0.000 0.288 90 I C 0.897 177.024 176.117 0.017 0.000 0.999 90 I CA -0.788 60.524 61.300 0.021 0.000 1.129 90 I CB 1.639 39.650 38.000 0.018 0.000 1.288 90 I HN 0.658 nan 8.210 nan 0.000 0.444 91 S N 2.852 118.560 115.700 0.014 0.000 2.584 91 S HA 0.064 4.559 4.470 0.042 0.000 0.270 91 S C 0.753 175.357 174.600 0.006 0.000 1.346 91 S CA -0.463 57.744 58.200 0.011 0.000 1.018 91 S CB 0.960 64.166 63.200 0.010 0.000 0.899 91 S HN 0.588 nan 8.310 nan 0.000 0.542 92 D N 1.395 121.798 120.400 0.005 0.000 2.149 92 D HA -0.143 4.523 4.640 0.042 0.000 0.194 92 D C 1.174 177.470 176.300 -0.005 0.000 1.001 92 D CA 2.024 56.024 54.000 0.000 0.000 0.849 92 D CB -0.389 40.412 40.800 0.002 0.000 0.939 92 D HN 0.910 nan 8.370 nan 0.000 0.449 93 D N -0.324 120.074 120.400 -0.003 0.000 2.342 93 D HA -0.005 4.661 4.640 0.042 0.000 0.221 93 D C 1.017 177.313 176.300 -0.006 0.000 1.101 93 D CA -0.177 53.819 54.000 -0.006 0.000 0.837 93 D CB -0.563 40.235 40.800 -0.004 0.000 0.938 93 D HN 0.236 nan 8.370 nan 0.000 0.508 94 L N -1.120 120.100 121.223 -0.004 0.000 4.367 94 L HA -0.235 4.131 4.340 0.042 0.000 0.424 94 L C 1.685 178.555 176.870 -0.000 0.000 1.152 94 L CA 0.574 55.413 54.840 -0.002 0.000 0.974 94 L CB -1.867 40.188 42.059 -0.006 0.000 2.012 94 L HN 0.356 nan 8.230 nan 0.000 0.922 95 G N -0.763 108.037 108.800 0.001 0.000 2.572 95 G HA2 -0.009 3.977 3.960 0.042 0.000 0.216 95 G HA3 -0.009 3.977 3.960 0.042 0.000 0.216 95 G C 0.543 175.445 174.900 0.003 0.000 1.133 95 G CA 0.949 46.049 45.100 0.001 0.000 0.791 95 G HN 0.445 nan 8.290 nan 0.000 0.538 96 Q N -0.106 119.698 119.800 0.006 0.000 2.353 96 Q HA 0.442 4.808 4.340 0.042 0.000 0.275 96 Q C -1.644 174.364 176.000 0.014 0.000 1.029 96 Q CA -0.592 55.216 55.803 0.009 0.000 0.848 96 Q CB 1.981 30.725 28.738 0.010 0.000 1.390 96 Q HN 0.149 nan 8.270 nan 0.000 0.401 97 T N -0.339 114.225 114.554 0.018 0.000 2.876 97 T HA 0.692 5.068 4.350 0.042 0.000 0.289 97 T C -0.669 174.049 174.700 0.029 0.000 1.014 97 T CA -0.598 61.517 62.100 0.024 0.000 0.986 97 T CB 1.864 70.746 68.868 0.024 0.000 1.021 97 T HN 0.381 nan 8.240 nan 0.000 0.458 98 T N 3.259 117.834 114.554 0.034 0.000 2.847 98 T HA 0.538 4.913 4.350 0.042 0.000 0.291 98 T C -1.075 173.648 174.700 0.039 0.000 0.998 98 T CA -0.594 61.528 62.100 0.037 0.000 0.967 98 T CB 1.064 69.954 68.868 0.036 0.000 0.954 98 T HN 0.646 nan 8.240 nan 0.000 0.441 99 L N 3.886 125.133 121.223 0.040 0.000 2.294 99 L HA 0.541 4.906 4.340 0.042 0.000 0.283 99 L C -0.348 176.518 176.870 -0.006 0.000 1.015 99 L CA -0.205 54.657 54.840 0.036 0.000 0.831 99 L CB 0.804 42.897 42.059 0.057 0.000 1.217 99 L HN 0.562 nan 8.230 nan 0.000 0.420 100 E N 3.521 123.685 120.200 -0.060 0.000 2.179 100 E HA 0.593 4.969 4.350 0.042 0.000 0.275 100 E C -1.271 175.133 176.600 -0.327 0.000 0.945 100 E CA -0.781 55.459 56.400 -0.266 0.000 0.792 100 E CB 2.345 31.801 29.700 -0.407 0.000 1.125 100 E HN 0.383 nan 8.360 nan 0.000 0.397 101 V N 4.202 123.874 119.914 -0.402 0.000 2.444 101 V HA 0.413 4.559 4.120 0.042 0.000 0.294 101 V C -0.797 175.066 176.094 -0.384 0.000 1.022 101 V CA -0.709 61.446 62.300 -0.241 0.000 0.850 101 V CB 0.377 32.166 31.823 -0.058 0.000 0.992 101 V HN 0.534 nan 8.190 nan 0.000 0.426 102 F N 2.599 122.557 119.950 0.013 0.000 2.541 102 F HA 0.623 5.176 4.527 0.044 0.000 0.331 102 F C 0.852 176.654 175.800 0.003 0.000 1.057 102 F CA -1.079 56.917 58.000 -0.007 0.000 0.975 102 F CB 1.090 40.078 39.000 -0.019 0.000 1.246 102 F HN 0.254 nan 8.300 nan 0.000 0.484 103 K N 0.061 120.584 120.400 0.204 0.000 2.202 103 K HA 0.056 4.402 4.320 0.042 0.000 0.238 103 K C 1.299 177.960 176.600 0.102 0.000 1.070 103 K CA 0.545 56.901 56.287 0.116 0.000 0.859 103 K CB 0.148 32.693 32.500 0.076 0.000 1.140 103 K HN 0.723 nan 8.250 nan 0.000 0.515 104 S N 0.041 115.776 115.700 0.059 0.000 2.507 104 S HA -0.130 4.366 4.470 0.042 0.000 0.235 104 S C 1.001 175.608 174.600 0.011 0.000 0.988 104 S CA 1.281 59.504 58.200 0.037 0.000 0.944 104 S CB -0.315 62.901 63.200 0.027 0.000 0.762 104 S HN 0.577 nan 8.310 nan 0.000 0.526 105 D N 1.044 121.447 120.400 0.005 0.000 2.347 105 D HA 0.133 4.799 4.640 0.042 0.000 0.215 105 D C 1.499 177.748 176.300 -0.084 0.000 0.976 105 D CA 0.689 54.671 54.000 -0.030 0.000 0.884 105 D CB -1.214 39.571 40.800 -0.025 0.000 0.915 105 D HN 0.595 nan 8.370 nan 0.000 0.526 106 G N -0.120 108.626 108.800 -0.090 0.000 2.179 106 G HA2 -0.329 3.656 3.960 0.042 0.000 0.257 106 G HA3 -0.329 3.656 3.960 0.042 0.000 0.257 106 G C 0.780 175.312 174.900 -0.614 0.000 1.010 106 G CA 1.093 46.010 45.100 -0.306 0.000 0.736 106 G HN 0.721 nan 8.290 nan 0.000 0.513 107 S N -2.039 113.499 115.700 -0.270 0.000 3.019 107 S HA 0.251 4.747 4.470 0.042 0.000 0.258 107 S C 0.936 175.586 174.600 0.083 0.000 1.082 107 S CA 1.380 59.475 58.200 -0.175 0.000 0.836 107 S CB 0.367 63.498 63.200 -0.116 0.000 0.834 107 S HN 0.638 nan 8.310 nan 0.000 0.457 108 T N 3.770 118.383 114.554 0.098 0.000 2.779 108 T HA 0.407 4.782 4.350 0.042 0.000 0.296 108 T C -0.249 174.530 174.700 0.131 0.000 0.938 108 T CA -0.137 62.011 62.100 0.080 0.000 1.119 108 T CB 0.605 69.496 68.868 0.039 0.000 0.891 108 T HN 0.326 nan 8.240 nan 0.000 0.526 109 L N 3.930 125.127 121.223 -0.043 0.000 2.380 109 L HA 0.194 4.560 4.340 0.042 0.000 0.273 109 L C 1.091 177.911 176.870 -0.082 0.000 1.138 109 L CA -0.213 54.491 54.840 -0.227 0.000 0.832 109 L CB 1.061 42.699 42.059 -0.700 0.000 1.124 109 L HN 0.549 nan 8.230 nan 0.000 0.454 110 V N 1.113 121.007 119.914 -0.033 0.000 2.806 110 V HA 0.104 4.249 4.120 0.042 0.000 0.239 110 V C 0.501 176.692 176.094 0.162 0.000 1.113 110 V CA 0.883 63.230 62.300 0.077 0.000 1.137 110 V CB 0.920 32.766 31.823 0.037 0.000 0.865 110 V HN 0.884 nan 8.190 nan 0.000 0.482 111 S N -0.495 115.246 115.700 0.069 0.000 2.588 111 S HA 0.669 5.165 4.470 0.042 0.000 0.269 111 S C -1.154 173.434 174.600 -0.020 0.000 1.157 111 S CA -0.763 57.440 58.200 0.005 0.000 0.824 111 S CB 2.888 66.019 63.200 -0.115 0.000 1.126 111 S HN 0.253 nan 8.310 nan 0.000 0.464 112 K N 0.473 120.840 120.400 -0.055 0.000 2.535 112 K HA 0.469 4.815 4.320 0.042 0.000 0.251 112 K C -2.023 174.569 176.600 -0.015 0.000 0.942 112 K CA -0.456 55.821 56.287 -0.016 0.000 0.798 112 K CB 1.890 34.437 32.500 0.078 0.000 1.267 112 K HN 0.777 nan 8.250 nan 0.000 0.434 113 K N 3.710 124.157 120.400 0.078 0.000 2.463 113 K HA 0.383 4.728 4.320 0.042 0.000 0.255 113 K C -1.540 175.113 176.600 0.089 0.000 0.942 113 K CA -0.715 55.670 56.287 0.162 0.000 0.814 113 K CB 1.764 34.427 32.500 0.272 0.000 1.122 113 K HN 0.297 nan 8.250 nan 0.000 0.425 114 V N 3.262 123.217 119.914 0.067 0.000 2.448 114 V HA 0.446 4.591 4.120 0.042 0.000 0.295 114 V C -0.460 175.650 176.094 0.028 0.000 1.025 114 V CA -0.645 61.679 62.300 0.040 0.000 0.859 114 V CB 1.668 33.508 31.823 0.029 0.000 0.988 114 V HN 0.828 nan 8.190 nan 0.000 0.431 115 T N 2.894 117.461 114.554 0.021 0.000 2.876 115 T HA 0.535 4.911 4.350 0.042 0.000 0.289 115 T C -0.161 174.541 174.700 0.004 0.000 1.014 115 T CA -0.418 61.686 62.100 0.007 0.000 0.986 115 T CB 1.977 70.850 68.868 0.007 0.000 1.021 115 T HN 0.590 nan 8.240 nan 0.000 0.458 116 S N 0.511 116.209 115.700 -0.003 0.000 2.718 116 S HA 0.363 4.859 4.470 0.042 0.000 0.300 116 S C 1.338 175.936 174.600 -0.004 0.000 1.117 116 S CA -0.785 57.413 58.200 -0.002 0.000 1.002 116 S CB 1.603 64.800 63.200 -0.004 0.000 1.092 116 S HN 0.750 nan 8.310 nan 0.000 0.542 117 K N 1.214 121.612 120.400 -0.003 0.000 2.152 117 K HA -0.137 4.208 4.320 0.042 0.000 0.206 117 K C 0.998 177.595 176.600 -0.006 0.000 1.048 117 K CA 1.920 58.205 56.287 -0.004 0.000 0.933 117 K CB -0.145 32.353 32.500 -0.003 0.000 0.721 117 K HN 0.634 nan 8.250 nan 0.000 0.447 118 D N -0.806 119.590 120.400 -0.007 0.000 2.363 118 D HA -0.053 4.612 4.640 0.042 0.000 0.226 118 D C 0.009 176.301 176.300 -0.012 0.000 1.020 118 D CA 0.285 54.280 54.000 -0.008 0.000 0.892 118 D CB 0.242 41.037 40.800 -0.008 0.000 0.900 118 D HN 0.025 nan 8.370 nan 0.000 0.531 119 K N -1.213 119.179 120.400 -0.014 0.000 3.533 119 K HA -0.138 4.207 4.320 0.042 0.000 0.289 119 K C -0.146 176.435 176.600 -0.031 0.000 1.317 119 K CA 0.956 57.231 56.287 -0.019 0.000 0.967 119 K CB -2.407 30.083 32.500 -0.017 0.000 1.323 119 K HN 0.446 nan 8.250 nan 0.000 0.477 120 S N 0.355 116.037 115.700 -0.030 0.000 2.580 120 S HA 0.659 5.154 4.470 0.042 0.000 0.274 120 S C 0.164 174.736 174.600 -0.045 0.000 1.329 120 S CA 0.133 58.308 58.200 -0.042 0.000 1.036 120 S CB 1.856 65.037 63.200 -0.032 0.000 0.919 120 S HN 0.687 nan 8.310 nan 0.000 0.515 121 S N 0.461 116.118 115.700 -0.072 0.000 2.543 121 S HA 0.588 5.084 4.470 0.042 0.000 0.274 121 S C -0.910 173.643 174.600 -0.079 0.000 1.149 121 S CA -0.727 57.437 58.200 -0.059 0.000 0.866 121 S CB 1.544 64.711 63.200 -0.054 0.000 1.111 121 S HN 0.985 nan 8.310 nan 0.000 0.457 122 T N 2.081 116.623 114.554 -0.019 0.000 2.824 122 T HA 0.615 4.990 4.350 0.042 0.000 0.282 122 T C -1.889 172.868 174.700 0.096 0.000 0.993 122 T CA -0.357 61.746 62.100 0.005 0.000 0.967 122 T CB 0.813 69.684 68.868 0.005 0.000 0.960 122 T HN 0.732 nan 8.240 nan 0.000 0.441 123 Y N 3.386 123.670 120.300 -0.027 0.000 2.361 123 Y HA 0.620 5.194 4.550 0.040 0.000 0.337 123 Y C -0.594 175.297 175.900 -0.014 0.000 0.965 123 Y CA -0.905 57.204 58.100 0.016 0.000 1.091 123 Y CB 1.516 40.033 38.460 0.095 0.000 1.182 123 Y HN 0.700 nan 8.280 nan 0.000 0.450 124 E N 5.544 125.415 120.200 -0.548 0.000 2.234 124 E HA 0.460 4.835 4.350 0.042 0.000 0.266 124 E C -1.829 174.246 176.600 -0.875 0.000 0.877 124 E CA -0.978 55.049 56.400 -0.622 0.000 0.758 124 E CB 2.325 31.696 29.700 -0.549 0.000 1.170 124 E HN 0.430 nan 8.360 nan 0.000 0.415 125 L N 3.164 123.929 121.223 -0.763 0.000 2.329 125 L HA 0.528 4.894 4.340 0.042 0.000 0.279 125 L C -1.223 175.276 176.870 -0.618 0.000 1.014 125 L CA -0.356 54.162 54.840 -0.538 0.000 0.814 125 L CB 0.719 42.626 42.059 -0.253 0.000 1.257 125 L HN 0.476 nan 8.230 nan 0.000 0.424 126 F N 2.033 121.922 119.950 -0.100 0.000 2.492 126 F HA 0.476 5.030 4.527 0.045 0.000 0.327 126 F C 0.503 176.281 175.800 -0.036 0.000 1.079 126 F CA -0.915 57.043 58.000 -0.070 0.000 0.967 126 F CB 1.210 40.163 39.000 -0.077 0.000 1.169 126 F HN 0.582 nan 8.300 nan 0.000 0.472 127 N N 0.514 119.304 118.700 0.150 0.000 2.447 127 N HA 0.124 4.890 4.740 0.042 0.000 0.271 127 N C 0.554 176.118 175.510 0.089 0.000 1.226 127 N CA -0.630 52.475 53.050 0.092 0.000 0.980 127 N CB 0.219 38.742 38.487 0.059 0.000 1.206 127 N HN 0.688 nan 8.380 nan 0.000 0.558 128 E N -0.422 119.814 120.200 0.059 0.000 2.204 128 E HA -0.259 4.117 4.350 0.042 0.000 0.195 128 E C 0.976 177.596 176.600 0.035 0.000 0.990 128 E CA 0.998 57.424 56.400 0.044 0.000 0.821 128 E CB -0.196 29.524 29.700 0.034 0.000 0.750 128 E HN 0.717 nan 8.360 nan 0.000 0.477 129 K N 0.483 120.905 120.400 0.035 0.000 2.283 129 K HA -0.086 4.259 4.320 0.042 0.000 0.202 129 K C 1.119 177.733 176.600 0.023 0.000 1.048 129 K CA 0.973 57.274 56.287 0.024 0.000 0.948 129 K CB -0.092 32.420 32.500 0.020 0.000 0.742 129 K HN 0.325 nan 8.250 nan 0.000 0.458 130 G N 0.733 109.562 108.800 0.048 0.000 2.157 130 G HA2 -0.225 3.760 3.960 0.042 0.000 0.239 130 G HA3 -0.225 3.760 3.960 0.042 0.000 0.239 130 G C -0.398 174.570 174.900 0.113 0.000 0.982 130 G CA 0.217 45.338 45.100 0.035 0.000 0.650 130 G HN 0.439 nan 8.290 nan 0.000 0.527 131 E N -0.630 119.644 120.200 0.122 0.000 2.239 131 E HA 0.631 5.007 4.350 0.042 0.000 0.261 131 E C 0.430 177.089 176.600 0.099 0.000 1.016 131 E CA -1.023 55.437 56.400 0.099 0.000 0.882 131 E CB 1.289 30.980 29.700 -0.014 0.000 1.190 131 E HN 0.191 nan 8.360 nan 0.000 0.415 132 L N 1.745 122.907 121.223 -0.102 0.000 2.455 132 L HA -0.047 4.318 4.340 0.042 0.000 0.272 132 L C 1.302 178.094 176.870 -0.130 0.000 1.174 132 L CA 0.280 54.940 54.840 -0.300 0.000 0.869 132 L CB 0.499 42.278 42.059 -0.468 0.000 1.130 132 L HN 0.646 nan 8.230 nan 0.000 0.474 133 S N 3.870 119.532 115.700 -0.063 0.000 2.503 133 S HA 0.236 4.732 4.470 0.042 0.000 0.215 133 S C 0.074 174.749 174.600 0.126 0.000 1.003 133 S CA -0.325 57.923 58.200 0.080 0.000 0.910 133 S CB 0.347 63.563 63.200 0.026 0.000 0.790 133 S HN 0.499 nan 8.310 nan 0.000 0.514 134 L N 0.661 121.897 121.223 0.023 0.000 2.526 134 L HA 0.644 5.009 4.340 0.042 0.000 0.263 134 L C -1.792 175.038 176.870 -0.067 0.000 0.943 134 L CA -0.530 54.275 54.840 -0.058 0.000 0.859 134 L CB 2.127 44.112 42.059 -0.123 0.000 1.313 134 L HN 0.089 nan 8.230 nan 0.000 0.406 135 K N 3.869 124.271 120.400 0.002 0.000 2.471 135 K HA 0.423 4.768 4.320 0.042 0.000 0.252 135 K C -2.269 174.380 176.600 0.081 0.000 0.938 135 K CA -0.540 55.770 56.287 0.038 0.000 0.796 135 K CB 1.690 34.272 32.500 0.136 0.000 1.161 135 K HN 0.636 nan 8.250 nan 0.000 0.425 136 Y N 5.823 126.133 120.300 0.016 0.000 2.331 136 Y HA 0.470 5.041 4.550 0.035 0.000 0.326 136 Y C -1.408 174.560 175.900 0.113 0.000 1.020 136 Y CA -1.043 57.116 58.100 0.098 0.000 1.136 136 Y CB 0.931 39.522 38.460 0.219 0.000 1.157 136 Y HN 0.452 nan 8.280 nan 0.000 0.444 137 I N 5.919 126.436 120.570 -0.089 0.000 2.377 137 I HA 0.409 4.604 4.170 0.042 0.000 0.293 137 I C -0.475 175.420 176.117 -0.371 0.000 0.987 137 I CA -0.681 60.495 61.300 -0.206 0.000 1.185 137 I CB 2.116 40.082 38.000 -0.057 0.000 1.341 137 I HN 0.621 nan 8.210 nan 0.000 0.455 138 T N 3.266 117.579 114.554 -0.402 0.000 2.848 138 T HA 0.721 5.096 4.350 0.042 0.000 0.285 138 T C -0.372 174.240 174.700 -0.147 0.000 0.995 138 T CA -1.014 60.913 62.100 -0.289 0.000 0.970 138 T CB 1.731 70.392 68.868 -0.345 0.000 0.976 138 T HN 0.608 nan 8.240 nan 0.000 0.441 139 R N 1.658 122.107 120.500 -0.085 0.000 3.029 139 R HA 0.835 5.201 4.340 0.042 0.000 0.239 139 R C 1.645 177.923 176.300 -0.036 0.000 1.351 139 R CA -0.915 55.153 56.100 -0.054 0.000 1.052 139 R CB 0.266 30.544 30.300 -0.038 0.000 1.354 139 R HN 0.595 nan 8.270 nan 0.000 0.499 140 A N 1.214 124.018 122.820 -0.026 0.000 1.884 140 A HA -0.265 4.080 4.320 0.042 0.000 0.219 140 A C 1.371 178.947 177.584 -0.014 0.000 1.197 140 A CA 2.395 54.422 52.037 -0.018 0.000 0.637 140 A CB -1.021 17.971 19.000 -0.013 0.000 0.827 140 A HN 0.891 nan 8.150 nan 0.000 0.450 141 D N -1.591 118.801 120.400 -0.012 0.000 2.336 141 D HA 0.019 4.685 4.640 0.042 0.000 0.229 141 D C 0.478 176.772 176.300 -0.009 0.000 1.061 141 D CA 0.621 54.617 54.000 -0.008 0.000 0.875 141 D CB -0.390 40.407 40.800 -0.005 0.000 0.904 141 D HN 0.603 nan 8.370 nan 0.000 0.525 142 K N -0.833 119.559 120.400 -0.014 0.000 3.446 142 K HA -0.156 4.189 4.320 0.042 0.000 0.312 142 K C -0.093 176.499 176.600 -0.014 0.000 1.329 142 K CA 0.832 57.111 56.287 -0.013 0.000 0.935 142 K CB -2.601 29.895 32.500 -0.006 0.000 1.281 142 K HN 0.463 nan 8.250 nan 0.000 0.457 143 S N 0.975 116.666 115.700 -0.015 0.000 2.593 143 S HA 0.559 5.054 4.470 0.042 0.000 0.269 143 S C 0.251 174.839 174.600 -0.020 0.000 1.334 143 S CA 0.032 58.222 58.200 -0.016 0.000 1.015 143 S CB 1.911 65.106 63.200 -0.008 0.000 0.912 143 S HN 0.490 nan 8.310 nan 0.000 0.541 144 S N -0.380 115.312 115.700 -0.012 0.000 2.565 144 S HA 0.737 5.233 4.470 0.042 0.000 0.269 144 S C -0.929 173.705 174.600 0.056 0.000 1.153 144 S CA -0.570 57.642 58.200 0.019 0.000 0.835 144 S CB 1.337 64.596 63.200 0.098 0.000 1.122 144 S HN 1.463 nan 8.310 nan 0.000 0.462 145 T N -0.133 114.500 114.554 0.131 0.000 2.879 145 T HA 0.627 5.002 4.350 0.042 0.000 0.290 145 T C -1.489 173.418 174.700 0.344 0.000 0.993 145 T CA -0.510 61.693 62.100 0.172 0.000 0.975 145 T CB 1.125 70.060 68.868 0.111 0.000 0.981 145 T HN 0.909 nan 8.240 nan 0.000 0.439 146 Y N 1.825 122.236 120.300 0.185 0.000 2.350 146 Y HA 0.633 5.204 4.550 0.036 0.000 0.338 146 Y C -0.640 175.310 175.900 0.083 0.000 0.961 146 Y CA -0.754 57.458 58.100 0.187 0.000 1.100 146 Y CB 1.646 40.158 38.460 0.085 0.000 1.179 146 Y HN 0.845 nan 8.280 nan 0.000 0.454 147 E N 6.611 126.636 120.200 -0.292 0.000 2.275 147 E HA 0.485 4.861 4.350 0.042 0.000 0.270 147 E C -1.538 174.663 176.600 -0.665 0.000 0.882 147 E CA -0.773 55.384 56.400 -0.405 0.000 0.758 147 E CB 2.483 31.971 29.700 -0.353 0.000 1.195 147 E HN 0.600 nan 8.360 nan 0.000 0.419 148 L N 2.846 123.691 121.223 -0.631 0.000 2.334 148 L HA 0.612 4.978 4.340 0.042 0.000 0.273 148 L C -0.927 175.509 176.870 -0.723 0.000 1.013 148 L CA -0.886 53.659 54.840 -0.492 0.000 0.816 148 L CB 0.878 42.828 42.059 -0.181 0.000 1.278 148 L HN 0.465 nan 8.230 nan 0.000 0.431 149 F N 0.712 120.624 119.950 -0.063 0.000 2.529 149 F HA 0.352 4.904 4.527 0.042 0.000 0.320 149 F C 0.355 176.133 175.800 -0.037 0.000 1.118 149 F CA -1.039 56.928 58.000 -0.054 0.000 0.915 149 F CB 1.467 40.425 39.000 -0.069 0.000 1.161 149 F HN 0.517 nan 8.300 nan 0.000 0.445 150 N N 0.455 119.227 118.700 0.121 0.000 2.366 150 N HA 0.092 4.858 4.740 0.042 0.000 0.277 150 N C 0.679 176.231 175.510 0.070 0.000 1.275 150 N CA -0.358 52.734 53.050 0.070 0.000 0.964 150 N CB 0.333 38.842 38.487 0.037 0.000 1.167 150 N HN 0.589 nan 8.380 nan 0.000 0.568 151 E N -0.897 119.329 120.200 0.044 0.000 2.268 151 E HA -0.037 4.338 4.350 0.042 0.000 0.195 151 E C 0.903 177.518 176.600 0.024 0.000 0.995 151 E CA 1.057 57.477 56.400 0.034 0.000 0.836 151 E CB -0.054 29.661 29.700 0.026 0.000 0.763 151 E HN 0.584 nan 8.360 nan 0.000 0.491 152 K N -1.530 118.883 120.400 0.021 0.000 2.432 152 K HA 0.081 4.427 4.320 0.042 0.000 0.196 152 K C 1.014 177.619 176.600 0.007 0.000 1.038 152 K CA 0.594 56.886 56.287 0.009 0.000 0.986 152 K CB 0.305 32.804 32.500 -0.000 0.000 0.782 152 K HN 0.244 nan 8.250 nan 0.000 0.485 153 G N 1.643 110.459 108.800 0.025 0.000 2.157 153 G HA2 -0.284 3.701 3.960 0.042 0.000 0.239 153 G HA3 -0.284 3.701 3.960 0.042 0.000 0.239 153 G C -0.235 174.706 174.900 0.069 0.000 0.982 153 G CA 0.060 45.167 45.100 0.011 0.000 0.650 153 G HN 0.396 nan 8.290 nan 0.000 0.527 154 E N -0.031 120.223 120.200 0.091 0.000 2.242 154 E HA 0.585 4.961 4.350 0.042 0.000 0.275 154 E C 0.240 176.911 176.600 0.119 0.000 1.002 154 E CA -1.092 55.347 56.400 0.065 0.000 0.841 154 E CB 0.948 30.629 29.700 -0.032 0.000 1.109 154 E HN 0.258 nan 8.360 nan 0.000 0.394 155 L N 3.938 125.192 121.223 0.051 0.000 2.513 155 L HA -0.012 4.353 4.340 0.042 0.000 0.272 155 L C 0.720 177.456 176.870 -0.222 0.000 1.187 155 L CA 0.926 55.669 54.840 -0.163 0.000 0.895 155 L CB 0.767 42.715 42.059 -0.185 0.000 1.147 155 L HN 0.633 nan 8.230 nan 0.000 0.483 156 S N 4.648 120.258 115.700 -0.149 0.000 2.520 156 S HA 0.323 4.818 4.470 0.042 0.000 0.219 156 S C 0.112 174.794 174.600 0.137 0.000 1.028 156 S CA -0.314 57.905 58.200 0.031 0.000 0.921 156 S CB 0.096 63.300 63.200 0.006 0.000 0.844 156 S HN 0.535 nan 8.310 nan 0.000 0.495 157 L N 0.893 122.117 121.223 0.002 0.000 2.549 157 L HA 0.603 4.969 4.340 0.042 0.000 0.259 157 L C -2.047 174.799 176.870 -0.039 0.000 0.934 157 L CA -0.471 54.354 54.840 -0.024 0.000 0.865 157 L CB 2.148 44.200 42.059 -0.012 0.000 1.352 157 L HN 0.118 nan 8.230 nan 0.000 0.410 158 K N 3.523 123.917 120.400 -0.011 0.000 2.541 158 K HA 0.392 4.737 4.320 0.042 0.000 0.250 158 K C -2.267 174.440 176.600 0.178 0.000 0.950 158 K CA -0.579 55.754 56.287 0.076 0.000 0.805 158 K CB 1.634 34.185 32.500 0.085 0.000 1.166 158 K HN 0.513 nan 8.250 nan 0.000 0.430 159 Y N 6.101 126.495 120.300 0.157 0.000 2.363 159 Y HA 0.440 5.015 4.550 0.042 0.000 0.325 159 Y C -1.432 174.583 175.900 0.191 0.000 0.984 159 Y CA -1.361 56.862 58.100 0.204 0.000 1.248 159 Y CB 0.629 39.243 38.460 0.256 0.000 1.116 159 Y HN 0.518 nan 8.280 nan 0.000 0.470 160 I N 5.664 126.324 120.570 0.150 0.000 2.377 160 I HA 0.375 4.570 4.170 0.042 0.000 0.293 160 I C -0.264 175.801 176.117 -0.086 0.000 0.987 160 I CA -0.373 60.935 61.300 0.012 0.000 1.185 160 I CB 1.840 39.882 38.000 0.070 0.000 1.341 160 I HN 0.514 nan 8.210 nan 0.000 0.455 161 T N 6.229 120.688 114.554 -0.158 0.000 2.856 161 T HA 0.537 4.912 4.350 0.042 0.000 0.283 161 T C -0.156 174.519 174.700 -0.041 0.000 1.008 161 T CA -0.711 61.316 62.100 -0.121 0.000 0.997 161 T CB 1.639 70.383 68.868 -0.206 0.000 0.992 161 T HN 0.475 nan 8.240 nan 0.000 0.454 162 R N 0.628 121.122 120.500 -0.010 0.000 2.782 162 R HA 0.674 5.040 4.340 0.042 0.000 0.258 162 R C 1.366 177.667 176.300 0.002 0.000 1.055 162 R CA -0.835 55.267 56.100 0.003 0.000 1.065 162 R CB 0.762 31.073 30.300 0.017 0.000 1.172 162 R HN 0.683 nan 8.270 nan 0.000 0.510 163 A N 0.912 123.734 122.820 0.004 0.000 2.070 163 A HA -0.179 4.167 4.320 0.042 0.000 0.220 163 A C 0.975 178.563 177.584 0.006 0.000 1.159 163 A CA 1.954 53.993 52.037 0.003 0.000 0.656 163 A CB -0.504 18.498 19.000 0.003 0.000 0.800 163 A HN 0.802 nan 8.150 nan 0.000 0.453 164 D N -2.435 117.971 120.400 0.011 0.000 2.325 164 D HA 0.055 4.721 4.640 0.042 0.000 0.225 164 D C 0.794 177.104 176.300 0.016 0.000 1.096 164 D CA 0.226 54.234 54.000 0.013 0.000 0.844 164 D CB 0.036 40.846 40.800 0.016 0.000 0.925 164 D HN 0.258 nan 8.370 nan 0.000 0.513 165 K N -0.116 120.293 120.400 0.015 0.000 3.547 165 K HA -0.203 4.142 4.320 0.042 0.000 0.309 165 K C -0.194 176.426 176.600 0.034 0.000 1.324 165 K CA 0.858 57.157 56.287 0.020 0.000 0.988 165 K CB -1.958 30.553 32.500 0.019 0.000 1.261 165 K HN 0.521 nan 8.250 nan 0.000 0.444 166 S N 0.487 116.209 115.700 0.036 0.000 2.576 166 S HA 0.394 4.889 4.470 0.042 0.000 0.272 166 S C 0.200 174.840 174.600 0.066 0.000 1.352 166 S CA 0.280 58.512 58.200 0.053 0.000 1.021 166 S CB 1.677 64.906 63.200 0.049 0.000 0.887 166 S HN 0.586 nan 8.310 nan 0.000 0.542 167 S N -0.180 115.583 115.700 0.105 0.000 2.588 167 S HA 0.716 5.211 4.470 0.042 0.000 0.269 167 S C -0.809 173.909 174.600 0.197 0.000 1.157 167 S CA -0.470 57.822 58.200 0.153 0.000 0.824 167 S CB 1.520 64.868 63.200 0.247 0.000 1.126 167 S HN 1.357 nan 8.310 nan 0.000 0.464 168 T N 0.548 115.248 114.554 0.243 0.000 2.921 168 T HA 0.611 4.987 4.350 0.042 0.000 0.297 168 T C -1.931 172.985 174.700 0.360 0.000 1.013 168 T CA -0.471 61.777 62.100 0.247 0.000 0.990 168 T CB 1.271 70.230 68.868 0.152 0.000 1.023 168 T HN 0.912 nan 8.240 nan 0.000 0.447 169 Y N 2.869 123.259 120.300 0.150 0.000 2.350 169 Y HA 0.683 5.253 4.550 0.033 0.000 0.338 169 Y C -0.729 175.166 175.900 -0.009 0.000 0.961 169 Y CA -0.649 57.498 58.100 0.079 0.000 1.100 169 Y CB 1.597 39.999 38.460 -0.096 0.000 1.179 169 Y HN 0.765 nan 8.280 nan 0.000 0.454 170 E N 6.319 126.177 120.200 -0.570 0.000 2.263 170 E HA 0.380 4.755 4.350 0.042 0.000 0.268 170 E C -1.980 174.085 176.600 -0.891 0.000 0.884 170 E CA -0.977 55.019 56.400 -0.673 0.000 0.766 170 E CB 2.708 32.121 29.700 -0.479 0.000 1.196 170 E HN 0.596 nan 8.360 nan 0.000 0.416 171 L N 3.711 124.418 121.223 -0.861 0.000 2.313 171 L HA 0.568 4.933 4.340 0.042 0.000 0.283 171 L C -1.683 174.836 176.870 -0.584 0.000 1.013 171 L CA -0.247 54.259 54.840 -0.556 0.000 0.816 171 L CB 0.486 42.364 42.059 -0.300 0.000 1.236 171 L HN 0.405 nan 8.230 nan 0.000 0.419 172 F N 2.856 122.714 119.950 -0.153 0.000 2.483 172 F HA 0.517 5.065 4.527 0.036 0.000 0.329 172 F C 0.514 176.263 175.800 -0.086 0.000 1.064 172 F CA -0.626 57.296 58.000 -0.130 0.000 0.986 172 F CB 1.109 40.035 39.000 -0.124 0.000 1.218 172 F HN 0.665 nan 8.300 nan 0.000 0.484 173 N N 0.011 118.777 118.700 0.110 0.000 2.418 173 N HA 0.122 4.887 4.740 0.042 0.000 0.283 173 N C 0.509 176.053 175.510 0.057 0.000 1.267 173 N CA -0.433 52.650 53.050 0.056 0.000 0.975 173 N CB 0.282 38.785 38.487 0.026 0.000 1.167 173 N HN 0.471 nan 8.380 nan 0.000 0.581 174 E N -0.277 119.944 120.200 0.034 0.000 2.153 174 E HA -0.206 4.169 4.350 0.042 0.000 0.194 174 E C 1.162 177.770 176.600 0.013 0.000 0.988 174 E CA 1.094 57.508 56.400 0.023 0.000 0.811 174 E CB -0.159 29.552 29.700 0.018 0.000 0.746 174 E HN 0.720 nan 8.360 nan 0.000 0.466 175 K N -0.369 120.039 120.400 0.013 0.000 2.365 175 K HA -0.075 4.270 4.320 0.042 0.000 0.199 175 K C 0.940 177.537 176.600 -0.005 0.000 1.045 175 K CA 0.949 57.238 56.287 0.003 0.000 0.962 175 K CB 0.126 32.628 32.500 0.003 0.000 0.759 175 K HN 0.217 nan 8.250 nan 0.000 0.469 176 G N 0.782 109.588 108.800 0.010 0.000 2.141 176 G HA2 -0.171 3.815 3.960 0.042 0.000 0.231 176 G HA3 -0.171 3.815 3.960 0.042 0.000 0.231 176 G C -0.580 174.350 174.900 0.050 0.000 0.984 176 G CA 0.019 45.108 45.100 -0.018 0.000 0.660 176 G HN 0.323 nan 8.290 nan 0.000 0.525 177 E N -0.473 119.773 120.200 0.077 0.000 2.283 177 E HA 0.558 4.933 4.350 0.042 0.000 0.267 177 E C 0.364 176.993 176.600 0.048 0.000 1.045 177 E CA -1.085 55.346 56.400 0.053 0.000 0.884 177 E CB 1.600 31.278 29.700 -0.037 0.000 1.106 177 E HN 0.194 nan 8.360 nan 0.000 0.408 178 L N 1.887 122.993 121.223 -0.195 0.000 2.455 178 L HA -0.064 4.302 4.340 0.042 0.000 0.272 178 L C 1.170 177.705 176.870 -0.559 0.000 1.174 178 L CA 0.793 55.281 54.840 -0.588 0.000 0.869 178 L CB 0.564 42.081 42.059 -0.904 0.000 1.130 178 L HN 0.635 nan 8.230 nan 0.000 0.474 179 S N 2.142 117.641 115.700 -0.336 0.000 2.539 179 S HA 0.282 4.777 4.470 0.042 0.000 0.226 179 S C 0.384 175.068 174.600 0.140 0.000 1.054 179 S CA -0.204 57.968 58.200 -0.048 0.000 0.910 179 S CB 0.134 63.318 63.200 -0.027 0.000 0.818 179 S HN 0.681 nan 8.310 nan 0.000 0.490 180 E N 0.221 120.425 120.200 0.007 0.000 2.354 180 E HA 0.502 4.877 4.350 0.042 0.000 0.283 180 E C -2.042 174.548 176.600 -0.016 0.000 0.938 180 E CA -0.520 55.915 56.400 0.057 0.000 0.777 180 E CB 1.765 31.546 29.700 0.136 0.000 1.222 180 E HN 0.241 nan 8.360 nan 0.000 0.423 181 K N 3.501 123.909 120.400 0.013 0.000 2.535 181 K HA 0.360 4.705 4.320 0.042 0.000 0.251 181 K C -1.813 174.841 176.600 0.091 0.000 0.942 181 K CA -0.690 55.622 56.287 0.040 0.000 0.798 181 K CB 1.720 34.249 32.500 0.049 0.000 1.267 181 K HN 0.350 nan 8.250 nan 0.000 0.434 182 K N 6.100 126.647 120.400 0.244 0.000 2.507 182 K HA 0.408 4.753 4.320 0.042 0.000 0.252 182 K C -1.151 175.568 176.600 0.198 0.000 0.943 182 K CA -0.621 55.817 56.287 0.252 0.000 0.808 182 K CB 1.070 33.750 32.500 0.300 0.000 1.142 182 K HN 0.569 nan 8.250 nan 0.000 0.426 183 I N 3.722 124.383 120.570 0.152 0.000 2.330 183 I HA 0.219 4.415 4.170 0.042 0.000 0.289 183 I C -0.390 175.798 176.117 0.119 0.000 1.001 183 I CA -0.623 60.755 61.300 0.130 0.000 1.193 183 I CB 1.924 39.984 38.000 0.101 0.000 1.345 183 I HN 0.500 nan 8.210 nan 0.000 0.461 184 T N 6.271 120.896 114.554 0.118 0.000 2.779 184 T HA 0.500 4.876 4.350 0.042 0.000 0.280 184 T C 0.032 174.779 174.700 0.079 0.000 0.987 184 T CA -0.693 61.464 62.100 0.095 0.000 0.966 184 T CB 1.503 70.428 68.868 0.096 0.000 0.933 184 T HN 0.473 nan 8.240 nan 0.000 0.442 185 R N 0.928 121.466 120.500 0.063 0.000 2.607 185 R HA 0.666 5.031 4.340 0.042 0.000 0.261 185 R C 1.533 177.859 176.300 0.043 0.000 1.051 185 R CA -0.616 55.516 56.100 0.052 0.000 1.110 185 R CB 0.401 30.729 30.300 0.047 0.000 1.158 185 R HN 0.691 nan 8.270 nan 0.000 0.543 186 A N 0.895 123.737 122.820 0.036 0.000 2.015 186 A HA -0.158 4.187 4.320 0.042 0.000 0.219 186 A C 1.061 178.660 177.584 0.025 0.000 1.163 186 A CA 1.777 53.832 52.037 0.029 0.000 0.646 186 A CB -0.479 18.537 19.000 0.025 0.000 0.806 186 A HN 0.837 nan 8.150 nan 0.000 0.448 187 D N -2.179 118.236 120.400 0.025 0.000 2.328 187 D HA 0.054 4.720 4.640 0.042 0.000 0.226 187 D C 0.694 177.006 176.300 0.020 0.000 1.066 187 D CA 0.424 54.437 54.000 0.021 0.000 0.861 187 D CB -0.165 40.648 40.800 0.021 0.000 0.912 187 D HN 0.443 nan 8.370 nan 0.000 0.521 188 K N -1.194 119.220 120.400 0.024 0.000 3.548 188 K HA -0.170 4.176 4.320 0.042 0.000 0.296 188 K C -0.023 176.592 176.600 0.025 0.000 1.324 188 K CA 0.841 57.141 56.287 0.022 0.000 0.976 188 K CB -1.765 30.742 32.500 0.012 0.000 1.294 188 K HN 0.420 nan 8.250 nan 0.000 0.464 189 S N 0.713 116.431 115.700 0.030 0.000 2.584 189 S HA 0.495 4.990 4.470 0.042 0.000 0.270 189 S C 0.062 174.693 174.600 0.052 0.000 1.346 189 S CA 0.181 58.403 58.200 0.036 0.000 1.018 189 S CB 1.690 64.912 63.200 0.037 0.000 0.899 189 S HN 0.509 nan 8.310 nan 0.000 0.542 190 S N 0.170 115.909 115.700 0.064 0.000 2.565 190 S HA 0.616 5.111 4.470 0.042 0.000 0.269 190 S C -1.142 173.525 174.600 0.112 0.000 1.153 190 S CA -0.935 57.317 58.200 0.088 0.000 0.835 190 S CB 1.333 64.587 63.200 0.091 0.000 1.122 190 S HN 0.762 nan 8.310 nan 0.000 0.462 191 T N 2.815 117.444 114.554 0.125 0.000 2.815 191 T HA 0.482 4.858 4.350 0.042 0.000 0.289 191 T C -1.701 173.100 174.700 0.168 0.000 1.000 191 T CA -0.240 61.942 62.100 0.137 0.000 0.958 191 T CB 0.489 69.415 68.868 0.095 0.000 0.944 191 T HN 0.605 nan 8.240 nan 0.000 0.442 192 Y N 2.803 123.136 120.300 0.055 0.000 2.335 192 Y HA 0.539 5.111 4.550 0.037 0.000 0.338 192 Y C -0.210 175.643 175.900 -0.079 0.000 0.977 192 Y CA -0.984 57.115 58.100 -0.001 0.000 1.114 192 Y CB 0.966 39.418 38.460 -0.013 0.000 1.182 192 Y HN 0.589 nan 8.280 nan 0.000 0.463 193 E N 6.470 126.198 120.200 -0.787 0.000 2.234 193 E HA 0.474 4.850 4.350 0.042 0.000 0.266 193 E C -1.566 174.447 176.600 -0.979 0.000 0.877 193 E CA -0.833 55.098 56.400 -0.782 0.000 0.758 193 E CB 2.573 31.965 29.700 -0.513 0.000 1.170 193 E HN 0.625 nan 8.360 nan 0.000 0.415 194 L N 3.547 124.237 121.223 -0.887 0.000 2.346 194 L HA 0.547 4.912 4.340 0.042 0.000 0.276 194 L C -1.258 175.241 176.870 -0.618 0.000 1.006 194 L CA -0.726 53.782 54.840 -0.553 0.000 0.817 194 L CB 0.835 42.702 42.059 -0.321 0.000 1.272 194 L HN 0.481 nan 8.230 nan 0.000 0.421 195 F N 1.296 121.156 119.950 -0.150 0.000 2.507 195 F HA 0.406 4.955 4.527 0.038 0.000 0.327 195 F C 0.518 176.278 175.800 -0.067 0.000 1.068 195 F CA -1.034 56.906 58.000 -0.100 0.000 0.965 195 F CB 1.079 40.021 39.000 -0.097 0.000 1.192 195 F HN 0.508 nan 8.300 nan 0.000 0.476 196 N N 0.727 119.498 118.700 0.119 0.000 2.285 196 N HA 0.012 4.778 4.740 0.042 0.000 0.262 196 N C 0.708 176.261 175.510 0.072 0.000 1.299 196 N CA -0.233 52.857 53.050 0.067 0.000 0.930 196 N CB 0.087 38.598 38.487 0.040 0.000 1.157 196 N HN 0.669 nan 8.380 nan 0.000 0.532 197 E N -0.784 119.442 120.200 0.044 0.000 2.347 197 E HA -0.125 4.250 4.350 0.042 0.000 0.196 197 E C 0.346 176.963 176.600 0.029 0.000 1.008 197 E CA 0.891 57.312 56.400 0.034 0.000 0.852 197 E CB -0.250 29.465 29.700 0.025 0.000 0.783 197 E HN 0.541 nan 8.360 nan 0.000 0.505 198 K N 0.294 120.713 120.400 0.033 0.000 2.444 198 K HA 0.078 4.424 4.320 0.042 0.000 0.193 198 K C 0.900 177.518 176.600 0.031 0.000 1.024 198 K CA 0.592 56.895 56.287 0.027 0.000 1.077 198 K CB 0.481 32.996 32.500 0.025 0.000 0.833 198 K HN 0.354 nan 8.250 nan 0.000 0.517 199 G N 2.171 111.000 108.800 0.048 0.000 2.143 199 G HA2 -0.272 3.714 3.960 0.042 0.000 0.248 199 G HA3 -0.272 3.714 3.960 0.042 0.000 0.248 199 G C -0.352 174.630 174.900 0.136 0.000 0.991 199 G CA 0.141 45.259 45.100 0.031 0.000 0.689 199 G HN 0.417 nan 8.290 nan 0.000 0.522 200 E N -0.581 119.720 120.200 0.168 0.000 2.301 200 E HA 0.539 4.914 4.350 0.042 0.000 0.275 200 E C 0.336 177.060 176.600 0.207 0.000 1.030 200 E CA -1.021 55.487 56.400 0.180 0.000 0.852 200 E CB 1.635 31.382 29.700 0.078 0.000 1.060 200 E HN 0.212 nan 8.360 nan 0.000 0.401 201 L N 2.415 123.711 121.223 0.121 0.000 2.513 201 L HA -0.020 4.346 4.340 0.042 0.000 0.272 201 L C 0.825 177.584 176.870 -0.185 0.000 1.187 201 L CA 0.926 55.627 54.840 -0.232 0.000 0.895 201 L CB 0.961 42.875 42.059 -0.243 0.000 1.147 201 L HN 0.546 nan 8.230 nan 0.000 0.483 202 S N 4.738 120.281 115.700 -0.262 0.000 2.599 202 S HA 0.358 4.854 4.470 0.042 0.000 0.236 202 S C -0.056 174.460 174.600 -0.141 0.000 1.077 202 S CA -0.181 57.930 58.200 -0.148 0.000 0.906 202 S CB 0.128 63.262 63.200 -0.110 0.000 0.804 202 S HN 0.599 nan 8.310 nan 0.000 0.497 203 L N 1.502 122.585 121.223 -0.233 0.000 2.482 203 L HA 0.647 5.012 4.340 0.042 0.000 0.263 203 L C -1.700 175.021 176.870 -0.248 0.000 0.957 203 L CA -0.506 54.224 54.840 -0.182 0.000 0.836 203 L CB 1.961 43.887 42.059 -0.223 0.000 1.324 203 L HN 0.057 nan 8.230 nan 0.000 0.406 204 K N 3.900 124.276 120.400 -0.041 0.000 2.565 204 K HA 0.436 4.781 4.320 0.042 0.000 0.249 204 K C -2.155 174.660 176.600 0.357 0.000 0.958 204 K CA -0.432 55.877 56.287 0.038 0.000 0.806 204 K CB 1.324 33.862 32.500 0.064 0.000 1.194 204 K HN 0.611 nan 8.250 nan 0.000 0.434 205 Y N 4.982 125.369 120.300 0.146 0.000 2.331 205 Y HA 0.424 4.998 4.550 0.040 0.000 0.338 205 Y C 0.068 176.035 175.900 0.112 0.000 0.976 205 Y CA -1.284 56.887 58.100 0.118 0.000 1.137 205 Y CB 1.467 40.008 38.460 0.134 0.000 1.172 205 Y HN 0.289 nan 8.280 nan 0.000 0.478 206 I N 3.863 124.564 120.570 0.218 0.000 2.328 206 I HA 0.200 4.395 4.170 0.042 0.000 0.287 206 I C -0.402 175.758 176.117 0.072 0.000 1.012 206 I CA -0.258 61.130 61.300 0.147 0.000 1.195 206 I CB 1.437 39.528 38.000 0.151 0.000 1.350 206 I HN 0.556 nan 8.210 nan 0.000 0.464 207 T N 6.441 121.037 114.554 0.070 0.000 2.767 207 T HA 0.417 4.792 4.350 0.042 0.000 0.284 207 T C 0.349 175.062 174.700 0.023 0.000 0.973 207 T CA -0.605 61.508 62.100 0.022 0.000 0.996 207 T CB 0.851 69.731 68.868 0.020 0.000 0.927 207 T HN 0.442 nan 8.240 nan 0.000 0.456 208 R N 1.385 121.887 120.500 0.003 0.000 2.583 208 R HA 0.481 4.847 4.340 0.042 0.000 0.268 208 R C 1.625 177.929 176.300 0.006 0.000 1.101 208 R CA -0.503 55.603 56.100 0.009 0.000 1.180 208 R CB 0.308 30.609 30.300 0.002 0.000 1.128 208 R HN 0.712 nan 8.270 nan 0.000 0.568 209 A N 1.291 124.118 122.820 0.012 0.000 1.972 209 A HA -0.196 4.150 4.320 0.042 0.000 0.219 209 A C 1.330 178.914 177.584 0.001 0.000 1.169 209 A CA 2.001 54.044 52.037 0.010 0.000 0.635 209 A CB -0.493 18.515 19.000 0.014 0.000 0.810 209 A HN 0.845 nan 8.150 nan 0.000 0.446 210 D N -2.320 118.078 120.400 -0.004 0.000 2.349 210 D HA 0.265 4.930 4.640 0.042 0.000 0.224 210 D C 1.193 177.479 176.300 -0.023 0.000 1.029 210 D CA 1.065 55.058 54.000 -0.011 0.000 0.879 210 D CB -0.479 40.315 40.800 -0.010 0.000 0.906 210 D HN 0.780 nan 8.370 nan 0.000 0.528 211 G N 0.002 108.786 108.800 -0.027 0.000 2.213 211 G HA2 -0.277 3.709 3.960 0.042 0.000 0.236 211 G HA3 -0.277 3.709 3.960 0.042 0.000 0.236 211 G C 0.566 175.429 174.900 -0.063 0.000 0.991 211 G CA 0.396 45.471 45.100 -0.041 0.000 0.629 211 G HN 0.798 nan 8.290 nan 0.000 0.517 212 T N -0.732 113.784 114.554 -0.064 0.000 2.856 212 T HA 0.641 5.016 4.350 0.042 0.000 0.306 212 T C 0.219 174.864 174.700 -0.090 0.000 1.062 212 T CA 0.089 62.134 62.100 -0.092 0.000 1.083 212 T CB 1.529 70.345 68.868 -0.086 0.000 0.984 212 T HN 0.596 nan 8.240 nan 0.000 0.542 213 R N 1.113 121.535 120.500 -0.129 0.000 2.673 213 R HA 0.505 4.871 4.340 0.042 0.000 0.281 213 R C -1.081 175.111 176.300 -0.180 0.000 0.991 213 R CA -0.885 55.128 56.100 -0.145 0.000 0.896 213 R CB 2.001 32.175 30.300 -0.211 0.000 1.201 213 R HN 0.564 nan 8.270 nan 0.000 0.457 214 L N 2.360 123.484 121.223 -0.166 0.000 2.287 214 L HA 0.403 4.769 4.340 0.042 0.000 0.287 214 L C -0.170 176.473 176.870 -0.379 0.000 1.022 214 L CA -0.369 54.295 54.840 -0.294 0.000 0.814 214 L CB 1.509 43.429 42.059 -0.230 0.000 1.217 214 L HN 0.465 nan 8.230 nan 0.000 0.420 215 E N 3.588 123.495 120.200 -0.488 0.000 2.129 215 E HA 0.350 4.725 4.350 0.042 0.000 0.268 215 E C -1.595 174.798 176.600 -0.344 0.000 0.900 215 E CA -0.536 55.669 56.400 -0.326 0.000 0.755 215 E CB 1.531 30.987 29.700 -0.408 0.000 1.117 215 E HN 0.355 nan 8.360 nan 0.000 0.410 216 Y N 1.482 121.880 120.300 0.165 0.000 2.328 216 Y HA 0.320 4.895 4.550 0.040 0.000 0.337 216 Y C 0.557 176.511 175.900 0.089 0.000 0.966 216 Y CA -0.660 57.492 58.100 0.087 0.000 1.136 216 Y CB 1.775 40.259 38.460 0.041 0.000 1.170 216 Y HN 0.388 nan 8.280 nan 0.000 0.470 217 T N -1.506 113.164 114.554 0.193 0.000 2.906 217 T HA 0.596 4.972 4.350 0.042 0.000 0.295 217 T C 0.579 175.324 174.700 0.076 0.000 1.075 217 T CA -0.611 61.559 62.100 0.116 0.000 1.005 217 T CB 1.625 70.559 68.868 0.110 0.000 1.136 217 T HN 1.110 nan 8.240 nan 0.000 0.498 218 G N 1.222 110.045 108.800 0.039 0.000 2.249 218 G HA2 -0.205 3.781 3.960 0.042 0.000 0.273 218 G HA3 -0.205 3.781 3.960 0.042 0.000 0.273 218 G C 0.096 175.007 174.900 0.018 0.000 1.036 218 G CA 0.082 45.196 45.100 0.024 0.000 0.824 218 G HN 1.009 nan 8.290 nan 0.000 0.504 219 I N -0.063 120.511 120.570 0.007 0.000 2.618 219 I HA 0.167 4.362 4.170 0.042 0.000 0.284 219 I C 0.960 177.067 176.117 -0.017 0.000 1.146 219 I CA 0.560 61.854 61.300 -0.011 0.000 1.425 219 I CB 0.529 38.503 38.000 -0.043 0.000 1.383 219 I HN 0.105 nan 8.210 nan 0.000 0.562 220 K N 3.406 123.797 120.400 -0.015 0.000 2.238 220 K HA 0.249 4.594 4.320 0.042 0.000 0.239 220 K C 0.999 177.591 176.600 -0.013 0.000 0.987 220 K CA -0.522 55.759 56.287 -0.010 0.000 0.857 220 K CB 1.678 34.175 32.500 -0.005 0.000 1.154 220 K HN 0.577 nan 8.250 nan 0.000 0.439 221 S N 1.167 116.863 115.700 -0.007 0.000 2.389 221 S HA -0.233 4.262 4.470 0.042 0.000 0.231 221 S C 1.198 175.793 174.600 -0.010 0.000 1.052 221 S CA 2.533 60.730 58.200 -0.005 0.000 1.053 221 S CB -0.540 62.659 63.200 -0.001 0.000 0.886 221 S HN 0.767 nan 8.310 nan 0.000 0.456 222 D N -0.759 119.635 120.400 -0.011 0.000 2.349 222 D HA 0.321 4.986 4.640 0.042 0.000 0.224 222 D C 1.380 177.667 176.300 -0.022 0.000 1.029 222 D CA 0.717 54.708 54.000 -0.014 0.000 0.879 222 D CB -0.634 40.160 40.800 -0.010 0.000 0.906 222 D HN 0.635 nan 8.370 nan 0.000 0.528 223 G N -0.180 108.602 108.800 -0.029 0.000 2.176 223 G HA2 -0.283 3.702 3.960 0.042 0.000 0.253 223 G HA3 -0.283 3.702 3.960 0.042 0.000 0.253 223 G C 0.395 175.263 174.900 -0.054 0.000 0.979 223 G CA 0.334 45.405 45.100 -0.048 0.000 0.641 223 G HN 0.790 nan 8.290 nan 0.000 0.530 224 S N -0.630 115.052 115.700 -0.031 0.000 2.687 224 S HA 0.961 5.456 4.470 0.042 0.000 0.283 224 S C 0.431 175.029 174.600 -0.002 0.000 1.170 224 S CA 0.422 58.611 58.200 -0.018 0.000 1.008 224 S CB 2.725 65.921 63.200 -0.007 0.000 1.026 224 S HN 2.051 nan 8.310 nan 0.000 0.541 225 G N 0.026 108.842 108.800 0.026 0.000 2.342 225 G HA2 0.390 4.375 3.960 0.042 0.000 0.297 225 G HA3 0.390 4.375 3.960 0.042 0.000 0.297 225 G C -1.836 173.116 174.900 0.087 0.000 1.313 225 G CA -1.049 44.084 45.100 0.055 0.000 0.830 225 G HN 0.806 nan 8.290 nan 0.000 0.506 226 K N -0.108 120.346 120.400 0.090 0.000 2.218 226 K HA 0.670 5.016 4.320 0.042 0.000 0.276 226 K C 0.018 176.682 176.600 0.107 0.000 1.022 226 K CA -0.006 56.328 56.287 0.077 0.000 0.946 226 K CB 1.104 33.634 32.500 0.049 0.000 1.000 226 K HN 0.835 nan 8.250 nan 0.000 0.468 227 A N 3.948 126.801 122.820 0.055 0.000 2.374 227 A HA 0.586 4.932 4.320 0.042 0.000 0.317 227 A C -1.336 176.182 177.584 -0.110 0.000 1.094 227 A CA -0.828 51.177 52.037 -0.054 0.000 0.765 227 A CB 1.050 20.059 19.000 0.015 0.000 1.268 227 A HN 0.747 nan 8.150 nan 0.000 0.438 228 K N 0.963 121.235 120.400 -0.213 0.000 2.468 228 K HA 0.452 4.797 4.320 0.042 0.000 0.252 228 K C -1.223 175.238 176.600 -0.232 0.000 0.932 228 K CA -0.456 55.726 56.287 -0.176 0.000 0.794 228 K CB 2.824 35.230 32.500 -0.155 0.000 1.241 228 K HN 0.763 nan 8.250 nan 0.000 0.428 229 E N 2.569 122.665 120.200 -0.172 0.000 2.113 229 E HA 0.238 4.614 4.350 0.042 0.000 0.273 229 E C -1.174 175.307 176.600 -0.199 0.000 0.924 229 E CA -0.755 55.538 56.400 -0.178 0.000 0.764 229 E CB 1.243 30.871 29.700 -0.119 0.000 1.104 229 E HN 0.240 nan 8.360 nan 0.000 0.406 230 V N 6.908 126.690 119.914 -0.221 0.000 2.334 230 V HA 0.262 4.408 4.120 0.042 0.000 0.267 230 V C 0.243 176.181 176.094 -0.261 0.000 1.040 230 V CA -0.309 61.849 62.300 -0.237 0.000 0.866 230 V CB 0.284 31.973 31.823 -0.223 0.000 1.019 230 V HN 0.669 nan 8.190 nan 0.000 0.468 231 L N 3.889 124.877 121.223 -0.393 0.000 2.347 231 L HA 0.628 4.993 4.340 0.042 0.000 0.268 231 L C 0.455 177.107 176.870 -0.364 0.000 1.019 231 L CA -1.213 53.366 54.840 -0.436 0.000 0.806 231 L CB 1.122 42.745 42.059 -0.728 0.000 1.339 231 L HN 0.334 nan 8.230 nan 0.000 0.463 232 K N 1.415 121.676 120.400 -0.233 0.000 2.278 232 K HA 0.278 4.623 4.320 0.042 0.000 0.289 232 K C 0.565 177.155 176.600 -0.016 0.000 1.080 232 K CA 0.646 56.872 56.287 -0.102 0.000 0.934 232 K CB 0.339 32.812 32.500 -0.044 0.000 1.093 232 K HN 0.905 nan 8.250 nan 0.000 0.459 233 G N 2.751 111.547 108.800 -0.005 0.000 2.278 233 G HA2 -0.246 3.740 3.960 0.042 0.000 0.210 233 G HA3 -0.246 3.740 3.960 0.042 0.000 0.210 233 G C -0.367 174.649 174.900 0.193 0.000 1.000 233 G CA 0.249 45.419 45.100 0.115 0.000 0.635 233 G HN 0.634 nan 8.290 nan 0.000 0.495 234 Y N -1.897 118.382 120.300 -0.035 0.000 2.689 234 Y HA 0.751 5.327 4.550 0.044 0.000 0.333 234 Y C -0.914 174.963 175.900 -0.039 0.000 1.208 234 Y CA -1.592 56.488 58.100 -0.034 0.000 1.055 234 Y CB 1.228 39.671 38.460 -0.028 0.000 1.304 234 Y HN 0.444 nan 8.280 nan 0.000 0.455 235 V N 2.889 122.822 119.914 0.032 0.000 2.656 235 V HA 0.503 4.649 4.120 0.042 0.000 0.307 235 V C -0.470 175.649 176.094 0.042 0.000 1.051 235 V CA -0.828 61.433 62.300 -0.066 0.000 0.893 235 V CB 1.706 33.492 31.823 -0.061 0.000 0.999 235 V HN 0.722 nan 8.190 nan 0.000 0.426 236 L N 3.611 124.831 121.223 -0.006 0.000 2.334 236 L HA 0.690 5.055 4.340 0.042 0.000 0.275 236 L C 0.005 176.867 176.870 -0.012 0.000 1.036 236 L CA -0.483 54.380 54.840 0.039 0.000 0.807 236 L CB 1.533 43.627 42.059 0.059 0.000 1.231 236 L HN 0.608 nan 8.230 nan 0.000 0.438 237 E N 0.392 120.593 120.200 0.001 0.000 2.312 237 E HA 0.761 5.136 4.350 0.042 0.000 0.267 237 E C -0.375 176.222 176.600 -0.006 0.000 0.894 237 E CA -0.620 55.772 56.400 -0.014 0.000 0.773 237 E CB 2.807 32.502 29.700 -0.007 0.000 1.241 237 E HN 0.777 nan 8.360 nan 0.000 0.432 238 G N 0.382 109.178 108.800 -0.007 0.000 2.512 238 G HA2 0.428 4.413 3.960 0.042 0.000 0.186 238 G HA3 0.428 4.413 3.960 0.042 0.000 0.186 238 G C -1.111 173.801 174.900 0.020 0.000 1.189 238 G CA -0.020 45.083 45.100 0.005 0.000 0.994 238 G HN 0.572 nan 8.290 nan 0.000 0.506 239 T N -2.140 112.435 114.554 0.036 0.000 2.883 239 T HA 0.675 5.050 4.350 0.042 0.000 0.301 239 T C -1.503 173.251 174.700 0.091 0.000 1.158 239 T CA -0.574 61.560 62.100 0.056 0.000 1.007 239 T CB 2.026 70.912 68.868 0.031 0.000 1.186 239 T HN 1.380 nan 8.240 nan 0.000 0.499 240 L N 2.049 123.337 121.223 0.108 0.000 2.329 240 L HA 0.863 5.228 4.340 0.042 0.000 0.279 240 L C 0.134 177.014 176.870 0.016 0.000 1.014 240 L CA 0.167 55.058 54.840 0.084 0.000 0.814 240 L CB 1.853 43.959 42.059 0.078 0.000 1.257 240 L HN 1.233 nan 8.230 nan 0.000 0.424 241 T N 0.910 115.458 114.554 -0.009 0.000 2.693 241 T HA 0.699 5.075 4.350 0.042 0.000 0.278 241 T C 0.908 175.584 174.700 -0.039 0.000 0.994 241 T CA -0.205 61.883 62.100 -0.021 0.000 1.033 241 T CB 0.876 69.736 68.868 -0.013 0.000 1.342 241 T HN 0.669 nan 8.240 nan 0.000 0.538 242 A N 0.449 123.248 122.820 -0.034 0.000 1.902 242 A HA -0.063 4.283 4.320 0.042 0.000 0.217 242 A C 2.127 179.690 177.584 -0.035 0.000 1.181 242 A CA 1.969 53.984 52.037 -0.037 0.000 0.623 242 A CB -1.163 17.821 19.000 -0.027 0.000 0.818 242 A HN 0.989 nan 8.150 nan 0.000 0.443 243 E N -0.084 120.099 120.200 -0.027 0.000 2.122 243 E HA 0.049 4.424 4.350 0.042 0.000 0.190 243 E C 0.571 177.156 176.600 -0.025 0.000 0.977 243 E CA 0.957 57.343 56.400 -0.024 0.000 0.820 243 E CB -0.193 29.495 29.700 -0.020 0.000 0.770 243 E HN 0.707 nan 8.360 nan 0.000 0.462 244 K N -0.824 119.562 120.400 -0.024 0.000 2.617 244 K HA 0.413 4.759 4.320 0.042 0.000 0.293 244 K C -1.323 175.279 176.600 0.004 0.000 1.034 244 K CA -0.908 55.369 56.287 -0.016 0.000 0.884 244 K CB 1.536 34.020 32.500 -0.025 0.000 1.541 244 K HN -0.202 nan 8.250 nan 0.000 0.409 245 T N 1.336 115.909 114.554 0.031 0.000 2.795 245 T HA 0.458 4.833 4.350 0.042 0.000 0.282 245 T C -0.965 173.750 174.700 0.025 0.000 0.980 245 T CA -0.362 61.787 62.100 0.082 0.000 1.012 245 T CB 1.271 70.246 68.868 0.178 0.000 0.936 245 T HN 0.504 nan 8.240 nan 0.000 0.457 246 T N 4.886 119.450 114.554 0.017 0.000 2.949 246 T HA 0.435 4.810 4.350 0.042 0.000 0.300 246 T C -0.791 173.902 174.700 -0.012 0.000 0.988 246 T CA -0.758 61.330 62.100 -0.021 0.000 0.993 246 T CB 0.644 69.493 68.868 -0.032 0.000 0.984 246 T HN 0.183 nan 8.240 nan 0.000 0.442 247 L N 3.416 124.625 121.223 -0.022 0.000 2.322 247 L HA 0.752 5.118 4.340 0.042 0.000 0.279 247 L C -0.122 176.744 176.870 -0.007 0.000 1.036 247 L CA -0.870 53.965 54.840 -0.008 0.000 0.807 247 L CB 1.408 43.469 42.059 0.003 0.000 1.226 247 L HN 0.381 nan 8.230 nan 0.000 0.433 248 V N 2.901 122.819 119.914 0.006 0.000 2.638 248 V HA 0.573 4.718 4.120 0.042 0.000 0.306 248 V C -0.249 175.858 176.094 0.022 0.000 1.052 248 V CA -0.694 61.609 62.300 0.006 0.000 0.885 248 V CB 2.696 34.518 31.823 -0.001 0.000 0.999 248 V HN 0.470 nan 8.190 nan 0.000 0.424 249 V N 4.749 124.680 119.914 0.029 0.000 2.487 249 V HA 0.532 4.678 4.120 0.042 0.000 0.298 249 V C -0.305 175.802 176.094 0.021 0.000 1.028 249 V CA -0.881 61.439 62.300 0.032 0.000 0.860 249 V CB 1.878 33.730 31.823 0.048 0.000 0.991 249 V HN 0.854 nan 8.190 nan 0.000 0.427 250 K N 3.225 123.633 120.400 0.015 0.000 2.292 250 K HA 0.694 5.040 4.320 0.042 0.000 0.257 250 K C -0.908 175.696 176.600 0.008 0.000 0.940 250 K CA -0.736 55.557 56.287 0.010 0.000 0.811 250 K CB 2.469 34.973 32.500 0.007 0.000 1.120 250 K HN 0.635 nan 8.250 nan 0.000 0.428 251 E N 1.989 122.194 120.200 0.008 0.000 2.325 251 E HA 0.337 4.712 4.350 0.042 0.000 0.248 251 E C 0.275 176.878 176.600 0.005 0.000 0.912 251 E CA 0.199 56.602 56.400 0.005 0.000 0.782 251 E CB 0.795 30.497 29.700 0.004 0.000 1.264 251 E HN 0.729 nan 8.360 nan 0.000 0.417 252 G N 3.236 112.038 108.800 0.003 0.000 2.596 252 G HA2 -0.431 3.554 3.960 0.042 0.000 0.304 252 G HA3 -0.431 3.554 3.960 0.042 0.000 0.304 252 G C 1.089 175.991 174.900 0.004 0.000 1.189 252 G CA 0.878 45.980 45.100 0.003 0.000 0.986 252 G HN 0.987 nan 8.290 nan 0.000 0.548 253 T N -1.340 113.217 114.554 0.004 0.000 3.113 253 T HA 0.441 4.817 4.350 0.042 0.000 0.256 253 T C 0.875 175.579 174.700 0.006 0.000 1.131 253 T CA 1.157 63.260 62.100 0.004 0.000 1.074 253 T CB 0.184 69.055 68.868 0.004 0.000 0.944 253 T HN 0.980 nan 8.240 nan 0.000 0.516 254 V N 2.074 121.993 119.914 0.008 0.000 2.394 254 V HA 0.481 4.626 4.120 0.042 0.000 0.282 254 V C -0.097 176.003 176.094 0.011 0.000 1.031 254 V CA -0.564 61.743 62.300 0.011 0.000 0.881 254 V CB 1.500 33.333 31.823 0.016 0.000 0.982 254 V HN 0.361 nan 8.190 nan 0.000 0.451 255 T N 6.177 120.736 114.554 0.009 0.000 2.812 255 T HA 0.530 4.906 4.350 0.042 0.000 0.282 255 T C -0.745 173.958 174.700 0.005 0.000 0.990 255 T CA -0.310 61.793 62.100 0.006 0.000 0.960 255 T CB 1.360 70.227 68.868 -0.001 0.000 0.948 255 T HN 0.387 nan 8.240 nan 0.000 0.438 256 L N 3.303 124.533 121.223 0.012 0.000 2.295 256 L HA 0.693 5.058 4.340 0.042 0.000 0.285 256 L C -0.439 176.421 176.870 -0.017 0.000 1.035 256 L CA 0.158 55.005 54.840 0.011 0.000 0.806 256 L CB 1.374 43.467 42.059 0.058 0.000 1.214 256 L HN 0.561 nan 8.230 nan 0.000 0.426 257 S N 4.604 120.263 115.700 -0.068 0.000 2.605 257 S HA 0.445 4.940 4.470 0.042 0.000 0.308 257 S C -0.794 173.683 174.600 -0.204 0.000 1.113 257 S CA -0.715 57.424 58.200 -0.103 0.000 1.049 257 S CB 1.179 64.320 63.200 -0.097 0.000 1.001 257 S HN 0.537 nan 8.310 nan 0.000 0.480 258 K N 3.253 123.542 120.400 -0.185 0.000 2.263 258 K HA 0.323 4.669 4.320 0.042 0.000 0.272 258 K C -1.014 175.459 176.600 -0.211 0.000 1.033 258 K CA -0.537 55.577 56.287 -0.289 0.000 0.884 258 K CB 0.329 32.718 32.500 -0.186 0.000 1.107 258 K HN 0.439 nan 8.250 nan 0.000 0.460 259 N N 4.717 123.255 118.700 -0.270 0.000 2.400 259 N HA 0.385 5.150 4.740 0.042 0.000 0.288 259 N C -0.730 174.694 175.510 -0.143 0.000 1.024 259 N CA -0.378 52.567 53.050 -0.175 0.000 0.894 259 N CB 1.332 39.710 38.487 -0.181 0.000 1.173 259 N HN 0.491 nan 8.380 nan 0.000 0.487 260 I N 0.919 121.450 120.570 -0.065 0.000 2.389 260 I HA 0.238 4.433 4.170 0.042 0.000 0.288 260 I C 0.837 176.948 176.117 -0.010 0.000 0.999 260 I CA -0.726 60.559 61.300 -0.025 0.000 1.129 260 I CB 1.515 39.525 38.000 0.016 0.000 1.288 260 I HN 0.437 nan 8.210 nan 0.000 0.444 261 S N 5.365 121.060 115.700 -0.009 0.000 2.661 261 S HA 0.334 4.829 4.470 0.042 0.000 0.265 261 S C 0.925 175.528 174.600 0.006 0.000 1.225 261 S CA -0.633 57.564 58.200 -0.005 0.000 0.986 261 S CB 1.451 64.651 63.200 -0.001 0.000 1.008 261 S HN 0.628 nan 8.310 nan 0.000 0.565 262 K N 0.712 121.112 120.400 0.001 0.000 2.147 262 K HA -0.084 4.262 4.320 0.042 0.000 0.205 262 K C 2.261 178.867 176.600 0.011 0.000 1.049 262 K CA 1.541 57.828 56.287 0.000 0.000 0.936 262 K CB -0.469 32.027 32.500 -0.006 0.000 0.722 262 K HN 0.783 nan 8.250 nan 0.000 0.446 263 S N -0.510 115.199 115.700 0.016 0.000 2.561 263 S HA 0.076 4.571 4.470 0.042 0.000 0.225 263 S C 1.408 176.026 174.600 0.031 0.000 0.977 263 S CA 0.538 58.752 58.200 0.023 0.000 0.926 263 S CB 0.187 63.402 63.200 0.025 0.000 0.769 263 S HN 0.468 nan 8.310 nan 0.000 0.533 264 G N 0.245 109.065 108.800 0.033 0.000 2.175 264 G HA2 -0.247 3.738 3.960 0.042 0.000 0.244 264 G HA3 -0.247 3.738 3.960 0.042 0.000 0.244 264 G C -0.190 174.739 174.900 0.049 0.000 0.982 264 G CA 0.079 45.204 45.100 0.042 0.000 0.641 264 G HN 0.617 nan 8.290 nan 0.000 0.527 265 E N 0.502 120.729 120.200 0.045 0.000 2.344 265 E HA 0.508 4.883 4.350 0.042 0.000 0.270 265 E C 0.413 177.037 176.600 0.040 0.000 1.021 265 E CA -0.163 56.274 56.400 0.061 0.000 0.887 265 E CB 1.090 30.827 29.700 0.062 0.000 0.997 265 E HN 0.256 nan 8.360 nan 0.000 0.429 266 V N 4.159 124.115 119.914 0.069 0.000 2.472 266 V HA 0.498 4.643 4.120 0.042 0.000 0.290 266 V C -0.268 175.753 176.094 -0.122 0.000 1.037 266 V CA -0.388 61.894 62.300 -0.031 0.000 0.908 266 V CB 1.499 33.328 31.823 0.010 0.000 0.985 266 V HN 0.808 nan 8.190 nan 0.000 0.454 267 S N 3.758 119.176 115.700 -0.470 0.000 2.547 267 S HA 0.848 5.344 4.470 0.042 0.000 0.281 267 S C -1.157 172.724 174.600 -1.199 0.000 1.118 267 S CA -0.699 56.904 58.200 -0.996 0.000 0.947 267 S CB 1.892 64.794 63.200 -0.497 0.000 1.053 267 S HN 0.392 nan 8.310 nan 0.000 0.482 268 V N 2.468 121.317 119.914 -1.775 0.000 2.680 268 V HA 0.676 4.821 4.120 0.042 0.000 0.309 268 V C -0.774 174.988 176.094 -0.553 0.000 1.052 268 V CA -0.626 61.044 62.300 -1.051 0.000 0.908 268 V CB 1.812 32.939 31.823 -1.161 0.000 1.001 268 V HN 0.979 nan 8.190 nan 0.000 0.431 269 E N 3.616 123.630 120.200 -0.310 0.000 2.293 269 E HA 0.616 4.991 4.350 0.042 0.000 0.270 269 E C -1.316 175.240 176.600 -0.073 0.000 0.879 269 E CA -0.679 55.633 56.400 -0.146 0.000 0.756 269 E CB 3.354 32.976 29.700 -0.130 0.000 1.208 269 E HN 0.561 nan 8.360 nan 0.000 0.428 270 L N 2.213 123.425 121.223 -0.018 0.000 2.385 270 L HA 0.495 4.860 4.340 0.042 0.000 0.273 270 L C -1.462 175.411 176.870 0.006 0.000 0.990 270 L CA -0.443 54.402 54.840 0.007 0.000 0.821 270 L CB 1.399 43.482 42.059 0.040 0.000 1.279 270 L HN 0.444 nan 8.230 nan 0.000 0.412 271 N N 2.544 121.245 118.700 0.003 0.000 2.295 271 N HA 0.422 5.187 4.740 0.042 0.000 0.293 271 N C -1.942 173.572 175.510 0.006 0.000 1.040 271 N CA -0.732 52.319 53.050 0.002 0.000 0.840 271 N CB 1.816 40.300 38.487 -0.005 0.000 1.468 271 N HN 0.444 nan 8.380 nan 0.000 0.478 272 D N 0.293 120.697 120.400 0.007 0.000 2.593 272 D HA 0.179 4.844 4.640 0.042 0.000 0.251 272 D C 0.357 176.660 176.300 0.005 0.000 1.140 272 D CA -0.543 53.462 54.000 0.008 0.000 0.855 272 D CB 1.299 42.105 40.800 0.010 0.000 1.267 272 D HN 0.579 nan 8.370 nan 0.000 0.532 273 T N 0.189 114.746 114.554 0.004 0.000 3.148 273 T HA 0.034 4.409 4.350 0.042 0.000 0.253 273 T C 0.537 175.239 174.700 0.003 0.000 1.134 273 T CA -0.375 61.727 62.100 0.003 0.000 1.051 273 T CB -0.053 68.816 68.868 0.002 0.000 0.959 273 T HN 0.173 nan 8.240 nan 0.000 0.525 274 D N 2.306 122.708 120.400 0.004 0.000 2.339 274 D HA 0.186 4.851 4.640 0.042 0.000 0.256 274 D C 1.271 177.573 176.300 0.003 0.000 1.214 274 D CA -0.100 53.902 54.000 0.003 0.000 0.877 274 D CB 1.301 42.104 40.800 0.004 0.000 1.111 274 D HN 0.315 nan 8.370 nan 0.000 0.478 275 S N 1.761 117.462 115.700 0.002 0.000 2.528 275 S HA -0.013 4.483 4.470 0.042 0.000 0.219 275 S C 1.081 175.682 174.600 0.001 0.000 0.985 275 S CA -0.432 57.769 58.200 0.002 0.000 0.914 275 S CB 0.006 63.207 63.200 0.001 0.000 0.776 275 S HN 0.286 nan 8.310 nan 0.000 0.526 276 S N 1.619 117.320 115.700 0.001 0.000 2.506 276 S HA 0.469 4.964 4.470 0.042 0.000 0.291 276 S C 1.414 176.014 174.600 0.001 0.000 1.230 276 S CA 0.130 58.331 58.200 0.001 0.000 1.107 276 S CB 0.228 63.429 63.200 0.001 0.000 0.942 276 S HN 0.604 nan 8.310 nan 0.000 0.502 277 A N 5.445 128.265 122.820 0.000 0.000 1.986 277 A HA -0.054 4.292 4.320 0.042 0.000 0.220 277 A C 2.348 179.932 177.584 -0.001 0.000 1.171 277 A CA 1.929 53.965 52.037 -0.001 0.000 0.640 277 A CB -1.060 17.939 19.000 -0.001 0.000 0.811 277 A HN 1.099 nan 8.150 nan 0.000 0.451 278 A N -0.929 121.890 122.820 -0.001 0.000 1.969 278 A HA 0.003 4.348 4.320 0.042 0.000 0.218 278 A C 2.166 179.750 177.584 0.000 0.000 1.169 278 A CA 2.298 54.334 52.037 -0.001 0.000 0.635 278 A CB -0.641 18.359 19.000 -0.000 0.000 0.810 278 A HN 0.858 nan 8.150 nan 0.000 0.445 279 T N -4.062 110.493 114.554 0.001 0.000 3.004 279 T HA 0.252 4.628 4.350 0.042 0.000 0.266 279 T C 0.541 175.244 174.700 0.005 0.000 0.986 279 T CA -0.018 62.084 62.100 0.003 0.000 0.902 279 T CB -0.202 68.668 68.868 0.004 0.000 1.118 279 T HN 0.311 nan 8.240 nan 0.000 0.522 280 K N 1.945 122.347 120.400 0.004 0.000 2.448 280 K HA 0.195 4.540 4.320 0.042 0.000 0.278 280 K C -0.744 175.860 176.600 0.007 0.000 1.009 280 K CA -0.051 56.239 56.287 0.005 0.000 0.995 280 K CB 0.389 32.891 32.500 0.004 0.000 0.917 280 K HN -0.017 nan 8.250 nan 0.000 0.481 281 K N 2.043 122.450 120.400 0.011 0.000 2.156 281 K HA 0.220 4.566 4.320 0.042 0.000 0.271 281 K C -0.718 175.893 176.600 0.018 0.000 0.995 281 K CA -0.319 55.978 56.287 0.017 0.000 0.890 281 K CB 1.857 34.371 32.500 0.024 0.000 1.073 281 K HN 0.728 nan 8.250 nan 0.000 0.454 282 T N -1.027 113.538 114.554 0.019 0.000 2.907 282 T HA 0.885 5.260 4.350 0.042 0.000 0.292 282 T C -0.902 173.819 174.700 0.036 0.000 1.043 282 T CA -1.068 61.046 62.100 0.023 0.000 1.003 282 T CB 1.931 70.808 68.868 0.015 0.000 1.084 282 T HN 0.448 nan 8.240 nan 0.000 0.483 283 A N 0.731 123.580 122.820 0.049 0.000 2.515 283 A HA 0.935 5.280 4.320 0.042 0.000 0.298 283 A C -0.703 176.936 177.584 0.092 0.000 1.059 283 A CA -0.839 51.245 52.037 0.078 0.000 0.698 283 A CB 1.460 20.521 19.000 0.101 0.000 1.289 283 A HN 1.660 nan 8.150 nan 0.000 0.404 284 A N 1.602 124.489 122.820 0.112 0.000 2.319 284 A HA 0.621 4.967 4.320 0.042 0.000 0.310 284 A C -0.692 177.009 177.584 0.194 0.000 1.152 284 A CA -0.361 51.751 52.037 0.124 0.000 0.783 284 A CB 0.637 19.677 19.000 0.067 0.000 1.184 284 A HN 1.218 nan 8.150 nan 0.000 0.474 285 W N 4.359 125.668 121.300 0.015 0.000 2.316 285 W HA 0.355 5.040 4.660 0.041 0.000 0.321 285 W C -1.047 175.484 176.519 0.020 0.000 1.203 285 W CA -0.346 57.007 57.345 0.014 0.000 1.214 285 W CB 0.942 30.392 29.460 -0.017 0.000 1.169 285 W HN 0.685 nan 8.180 nan 0.000 0.561 286 N N 3.374 121.599 118.700 -0.792 0.000 2.524 286 N HA 0.026 4.791 4.740 0.042 0.000 0.261 286 N C 0.703 175.528 175.510 -1.141 0.000 0.998 286 N CA 0.139 52.762 53.050 -0.711 0.000 0.915 286 N CB 1.680 39.952 38.487 -0.358 0.000 1.187 286 N HN 0.476 nan 8.380 nan 0.000 0.507 287 S N 1.585 116.775 115.700 -0.850 0.000 2.428 287 S HA -0.035 4.460 4.470 0.042 0.000 0.230 287 S C 1.868 176.328 174.600 -0.234 0.000 1.014 287 S CA 0.988 58.922 58.200 -0.444 0.000 0.957 287 S CB -0.231 63.027 63.200 0.096 0.000 0.784 287 S HN 0.531 nan 8.310 nan 0.000 0.499 288 G N 1.977 110.652 108.800 -0.208 0.000 2.422 288 G HA2 -0.126 3.860 3.960 0.042 0.000 0.218 288 G HA3 -0.126 3.860 3.960 0.042 0.000 0.218 288 G C 1.526 176.348 174.900 -0.128 0.000 1.146 288 G CA 1.379 46.407 45.100 -0.121 0.000 0.769 288 G HN 0.732 nan 8.290 nan 0.000 0.547 289 T N -2.856 111.576 114.554 -0.204 0.000 3.092 289 T HA 0.303 4.678 4.350 0.042 0.000 0.258 289 T C 1.111 175.696 174.700 -0.190 0.000 1.031 289 T CA 0.808 62.811 62.100 -0.161 0.000 0.925 289 T CB -0.050 68.735 68.868 -0.139 0.000 1.036 289 T HN 0.242 nan 8.240 nan 0.000 0.544 290 S N 1.031 116.535 115.700 -0.326 0.000 3.486 290 S HA -0.143 4.353 4.470 0.042 0.000 0.371 290 S C 0.131 174.605 174.600 -0.211 0.000 1.001 290 S CA 0.863 58.890 58.200 -0.287 0.000 1.164 290 S CB -2.244 61.042 63.200 0.142 0.000 0.911 290 S HN 0.830 nan 8.310 nan 0.000 0.472 291 T N 1.320 115.564 114.554 -0.517 0.000 2.861 291 T HA 0.612 4.988 4.350 0.042 0.000 0.287 291 T C -0.469 174.254 174.700 0.038 0.000 1.003 291 T CA -0.641 61.424 62.100 -0.059 0.000 0.977 291 T CB 1.795 70.639 68.868 -0.040 0.000 0.996 291 T HN 0.258 nan 8.240 nan 0.000 0.448 292 L N 3.237 124.703 121.223 0.406 0.000 2.272 292 L HA 0.565 4.930 4.340 0.042 0.000 0.289 292 L C -0.193 176.831 176.870 0.256 0.000 1.032 292 L CA 0.102 55.192 54.840 0.416 0.000 0.810 292 L CB 1.139 43.503 42.059 0.508 0.000 1.205 292 L HN 0.601 nan 8.230 nan 0.000 0.422 293 T N 6.507 121.173 114.554 0.186 0.000 2.749 293 T HA 0.528 4.903 4.350 0.042 0.000 0.287 293 T C 0.088 174.863 174.700 0.124 0.000 0.970 293 T CA -0.108 62.090 62.100 0.163 0.000 0.980 293 T CB 0.423 69.364 68.868 0.122 0.000 0.924 293 T HN 0.384 nan 8.240 nan 0.000 0.456 294 I N 2.828 123.474 120.570 0.125 0.000 2.428 294 I HA 0.390 4.586 4.170 0.042 0.000 0.296 294 I C 0.437 176.567 176.117 0.022 0.000 0.985 294 I CA -0.463 60.885 61.300 0.080 0.000 1.260 294 I CB 1.567 39.622 38.000 0.092 0.000 1.389 294 I HN 0.485 nan 8.210 nan 0.000 0.484 295 T N 5.063 119.619 114.554 0.003 0.000 2.886 295 T HA 0.586 4.961 4.350 0.042 0.000 0.292 295 T C -0.730 173.963 174.700 -0.013 0.000 1.012 295 T CA -0.481 61.599 62.100 -0.032 0.000 0.982 295 T CB 2.137 70.979 68.868 -0.043 0.000 1.018 295 T HN 0.210 nan 8.240 nan 0.000 0.451 296 V N 3.607 123.510 119.914 -0.019 0.000 2.623 296 V HA 0.507 4.652 4.120 0.042 0.000 0.304 296 V C 0.310 176.395 176.094 -0.015 0.000 1.054 296 V CA -1.014 61.281 62.300 -0.008 0.000 0.882 296 V CB 1.590 33.414 31.823 0.001 0.000 1.002 296 V HN 0.996 nan 8.190 nan 0.000 0.424 297 N N 3.116 121.809 118.700 -0.011 0.000 2.740 297 N HA -0.227 4.538 4.740 0.042 0.000 0.248 297 N C 0.720 176.219 175.510 -0.019 0.000 1.062 297 N CA 1.195 54.238 53.050 -0.012 0.000 0.704 297 N CB -0.893 37.589 38.487 -0.008 0.000 0.968 297 N HN 1.022 nan 8.380 nan 0.000 0.547 298 S N -2.709 112.977 115.700 -0.024 0.000 2.929 298 S HA -0.250 4.246 4.470 0.042 0.000 0.271 298 S C -0.036 174.534 174.600 -0.051 0.000 1.295 298 S CA 1.523 59.704 58.200 -0.032 0.000 1.277 298 S CB -0.675 62.511 63.200 -0.025 0.000 1.557 298 S HN 0.662 nan 8.310 nan 0.000 0.666 299 K N 1.296 121.662 120.400 -0.056 0.000 2.323 299 K HA 0.355 4.700 4.320 0.042 0.000 0.259 299 K C -0.347 176.178 176.600 -0.125 0.000 0.947 299 K CA -0.642 55.596 56.287 -0.082 0.000 0.819 299 K CB 1.313 33.784 32.500 -0.049 0.000 1.109 299 K HN 0.115 nan 8.250 nan 0.000 0.429 300 K N 1.245 121.496 120.400 -0.248 0.000 2.448 300 K HA -0.025 4.321 4.320 0.042 0.000 0.278 300 K C 1.064 177.508 176.600 -0.259 0.000 1.009 300 K CA 0.348 56.381 56.287 -0.423 0.000 0.995 300 K CB 0.637 32.514 32.500 -1.039 0.000 0.917 300 K HN 0.722 nan 8.250 nan 0.000 0.481 301 T N -0.176 114.352 114.554 -0.043 0.000 3.019 301 T HA 0.052 4.427 4.350 0.042 0.000 0.247 301 T C 0.137 175.019 174.700 0.304 0.000 0.992 301 T CA -0.135 62.041 62.100 0.128 0.000 1.036 301 T CB 0.159 69.067 68.868 0.067 0.000 1.063 301 T HN 0.668 nan 8.240 nan 0.000 0.476 302 K N -0.081 120.523 120.400 0.340 0.000 2.607 302 K HA 0.563 4.908 4.320 0.042 0.000 0.287 302 K C -2.532 174.248 176.600 0.301 0.000 0.996 302 K CA -0.864 55.606 56.287 0.305 0.000 0.876 302 K CB 1.232 33.810 32.500 0.129 0.000 1.496 302 K HN -0.199 nan 8.250 nan 0.000 0.415 303 D N 1.617 122.109 120.400 0.154 0.000 2.344 303 D HA 0.392 5.057 4.640 0.042 0.000 0.239 303 D C -0.879 175.467 176.300 0.075 0.000 1.064 303 D CA -0.320 53.756 54.000 0.126 0.000 0.829 303 D CB 1.350 42.171 40.800 0.035 0.000 1.129 303 D HN 0.385 nan 8.370 nan 0.000 0.506 304 L N 2.546 123.849 121.223 0.134 0.000 2.272 304 L HA 0.451 4.817 4.340 0.042 0.000 0.289 304 L C -0.494 176.460 176.870 0.139 0.000 1.032 304 L CA -0.892 54.001 54.840 0.087 0.000 0.810 304 L CB 1.596 43.765 42.059 0.184 0.000 1.205 304 L HN -0.009 nan 8.230 nan 0.000 0.422 305 V N 3.870 123.766 119.914 -0.030 0.000 2.417 305 V HA 0.361 4.507 4.120 0.042 0.000 0.291 305 V C -0.510 175.552 176.094 -0.054 0.000 1.024 305 V CA -0.404 61.933 62.300 0.060 0.000 0.861 305 V CB 1.634 33.465 31.823 0.014 0.000 0.985 305 V HN 0.364 nan 8.190 nan 0.000 0.436 306 F N 3.323 123.383 119.950 0.184 0.000 2.313 306 F HA 0.412 4.964 4.527 0.041 0.000 0.369 306 F C 1.048 176.934 175.800 0.144 0.000 1.109 306 F CA -0.521 57.593 58.000 0.189 0.000 1.132 306 F CB 1.360 40.525 39.000 0.274 0.000 1.291 306 F HN 0.558 nan 8.300 nan 0.000 0.496 307 T N -1.469 113.180 114.554 0.158 0.000 2.904 307 T HA 0.188 4.564 4.350 0.042 0.000 0.290 307 T C 1.257 176.025 174.700 0.113 0.000 1.018 307 T CA -0.256 61.907 62.100 0.106 0.000 1.075 307 T CB 1.418 70.313 68.868 0.044 0.000 0.986 307 T HN 0.525 nan 8.240 nan 0.000 0.523 308 S N 1.071 116.823 115.700 0.087 0.000 2.507 308 S HA -0.049 4.447 4.470 0.042 0.000 0.235 308 S C 1.659 176.291 174.600 0.054 0.000 0.988 308 S CA 0.380 58.624 58.200 0.074 0.000 0.944 308 S CB -0.526 62.709 63.200 0.057 0.000 0.762 308 S HN 0.664 nan 8.310 nan 0.000 0.526 309 S N 2.318 118.044 115.700 0.044 0.000 2.671 309 S HA 0.206 4.701 4.470 0.042 0.000 0.220 309 S C 0.104 174.720 174.600 0.027 0.000 0.951 309 S CA -0.321 57.896 58.200 0.029 0.000 0.932 309 S CB -0.440 62.771 63.200 0.019 0.000 0.777 309 S HN 0.581 nan 8.310 nan 0.000 0.508 310 N N 2.106 120.833 118.700 0.044 0.000 2.758 310 N HA -0.124 4.641 4.740 0.042 0.000 0.248 310 N C -0.128 175.398 175.510 0.027 0.000 1.076 310 N CA 1.379 54.452 53.050 0.039 0.000 0.696 310 N CB -1.824 36.668 38.487 0.009 0.000 0.979 310 N HN 0.687 nan 8.380 nan 0.000 0.550 311 T N -2.596 111.980 114.554 0.036 0.000 2.907 311 T HA 0.845 5.220 4.350 0.042 0.000 0.290 311 T C 0.051 174.739 174.700 -0.021 0.000 1.066 311 T CA -0.832 61.286 62.100 0.029 0.000 1.012 311 T CB 2.576 71.453 68.868 0.016 0.000 1.184 311 T HN 0.125 nan 8.240 nan 0.000 0.522 312 I N 1.932 122.465 120.570 -0.063 0.000 2.466 312 I HA 0.453 4.648 4.170 0.042 0.000 0.289 312 I C 0.169 176.181 176.117 -0.176 0.000 1.026 312 I CA -0.862 60.283 61.300 -0.258 0.000 1.078 312 I CB 2.438 40.208 38.000 -0.384 0.000 1.249 312 I HN 0.985 nan 8.210 nan 0.000 0.429 313 T N 2.891 117.339 114.554 -0.178 0.000 2.925 313 T HA 0.688 5.063 4.350 0.042 0.000 0.285 313 T C -0.706 173.922 174.700 -0.121 0.000 1.021 313 T CA -0.807 61.223 62.100 -0.117 0.000 1.042 313 T CB 2.319 71.140 68.868 -0.077 0.000 1.037 313 T HN 0.317 nan 8.240 nan 0.000 0.481 314 V N 2.061 121.920 119.914 -0.091 0.000 2.540 314 V HA 0.658 4.803 4.120 0.042 0.000 0.302 314 V C -1.054 175.003 176.094 -0.062 0.000 1.035 314 V CA -0.542 61.718 62.300 -0.068 0.000 0.873 314 V CB 1.512 33.299 31.823 -0.061 0.000 0.992 314 V HN 1.135 nan 8.190 nan 0.000 0.428 315 Q N 4.363 124.125 119.800 -0.064 0.000 2.331 315 Q HA 0.476 4.842 4.340 0.042 0.000 0.272 315 Q C -1.296 174.638 176.000 -0.110 0.000 1.062 315 Q CA -0.755 54.989 55.803 -0.098 0.000 0.806 315 Q CB 2.246 30.900 28.738 -0.140 0.000 1.312 315 Q HN 0.773 nan 8.270 nan 0.000 0.431 316 Q N 1.934 121.678 119.800 -0.092 0.000 2.260 316 Q HA 0.233 4.598 4.340 0.042 0.000 0.242 316 Q C -0.908 175.015 176.000 -0.129 0.000 0.932 316 Q CA -0.000 55.781 55.803 -0.037 0.000 0.891 316 Q CB 0.874 29.611 28.738 -0.001 0.000 1.222 316 Q HN 0.548 nan 8.270 nan 0.000 0.453 317 Y N 0.335 120.636 120.300 0.001 0.000 2.334 317 Y HA 0.019 4.594 4.550 0.042 0.000 0.325 317 Y C 0.748 176.648 175.900 -0.001 0.000 1.308 317 Y CA -0.600 57.500 58.100 0.000 0.000 1.389 317 Y CB 0.468 38.930 38.460 0.003 0.000 1.328 317 Y HN 0.631 nan 8.280 nan 0.000 0.532 318 D N -1.404 119.098 120.400 0.169 0.000 2.369 318 D HA 0.051 4.716 4.640 0.042 0.000 0.241 318 D C 1.009 177.363 176.300 0.091 0.000 1.271 318 D CA 0.149 54.206 54.000 0.095 0.000 0.942 318 D CB 0.566 41.407 40.800 0.069 0.000 1.129 318 D HN 0.452 nan 8.370 nan 0.000 0.476 319 S N -0.426 115.306 115.700 0.053 0.000 2.481 319 S HA -0.153 4.343 4.470 0.042 0.000 0.231 319 S C 1.014 175.630 174.600 0.026 0.000 0.996 319 S CA 0.620 58.842 58.200 0.037 0.000 0.942 319 S CB -0.838 62.377 63.200 0.024 0.000 0.768 319 S HN 0.577 nan 8.310 nan 0.000 0.520 320 N N 1.055 119.772 118.700 0.028 0.000 2.446 320 N HA 0.229 4.995 4.740 0.042 0.000 0.179 320 N C 1.062 176.573 175.510 0.002 0.000 1.054 320 N CA 0.245 53.303 53.050 0.014 0.000 0.905 320 N CB -0.099 38.398 38.487 0.016 0.000 0.973 320 N HN 0.613 nan 8.380 nan 0.000 0.448 321 G N 0.569 109.379 108.800 0.017 0.000 2.147 321 G HA2 -0.280 3.706 3.960 0.042 0.000 0.244 321 G HA3 -0.280 3.706 3.960 0.042 0.000 0.244 321 G C 0.817 175.693 174.900 -0.040 0.000 1.005 321 G CA 0.806 45.878 45.100 -0.048 0.000 0.713 321 G HN 0.285 nan 8.290 nan 0.000 0.515 322 T N -0.158 114.431 114.554 0.058 0.000 2.735 322 T HA 0.349 4.724 4.350 0.042 0.000 0.256 322 T C 1.358 176.155 174.700 0.161 0.000 1.042 322 T CA 1.771 63.912 62.100 0.068 0.000 1.147 322 T CB -0.051 68.849 68.868 0.054 0.000 0.865 322 T HN 1.531 nan 8.240 nan 0.000 0.421 323 S N -0.422 115.420 115.700 0.238 0.000 2.596 323 S HA 0.633 5.129 4.470 0.042 0.000 0.270 323 S C -0.993 173.687 174.600 0.132 0.000 1.155 323 S CA -1.142 57.207 58.200 0.249 0.000 0.827 323 S CB 1.068 64.327 63.200 0.098 0.000 1.130 323 S HN 0.216 nan 8.310 nan 0.000 0.467 324 L N 1.890 123.016 121.223 -0.161 0.000 2.483 324 L HA 0.302 4.667 4.340 0.042 0.000 0.276 324 L C 0.852 177.632 176.870 -0.150 0.000 1.213 324 L CA 0.206 54.818 54.840 -0.379 0.000 0.843 324 L CB 0.105 41.908 42.059 -0.428 0.000 1.107 324 L HN 0.853 nan 8.230 nan 0.000 0.487 325 E N 1.638 121.762 120.200 -0.127 0.000 2.281 325 E HA 0.703 5.079 4.350 0.042 0.000 0.262 325 E C 0.303 176.860 176.600 -0.071 0.000 0.933 325 E CA -0.427 55.933 56.400 -0.066 0.000 0.809 325 E CB 1.807 31.490 29.700 -0.028 0.000 1.242 325 E HN 0.684 nan 8.360 nan 0.000 0.418 326 G N 1.242 110.013 108.800 -0.049 0.000 2.552 326 G HA2 -0.248 3.738 3.960 0.042 0.000 0.265 326 G HA3 -0.248 3.738 3.960 0.042 0.000 0.265 326 G C -0.337 174.531 174.900 -0.053 0.000 1.234 326 G CA 0.053 45.126 45.100 -0.045 0.000 0.944 326 G HN 0.687 nan 8.290 nan 0.000 0.568 327 S N -0.528 115.142 115.700 -0.050 0.000 2.638 327 S HA 0.791 5.287 4.470 0.042 0.000 0.302 327 S C 0.583 175.148 174.600 -0.059 0.000 1.096 327 S CA 0.275 58.444 58.200 -0.053 0.000 0.953 327 S CB 1.662 64.838 63.200 -0.040 0.000 1.107 327 S HN 1.913 nan 8.310 nan 0.000 0.503 328 A N 1.303 124.086 122.820 -0.061 0.000 2.477 328 A HA 0.485 4.830 4.320 0.042 0.000 0.246 328 A C -0.370 177.183 177.584 -0.051 0.000 1.078 328 A CA -0.163 51.837 52.037 -0.062 0.000 0.770 328 A CB -0.139 18.825 19.000 -0.059 0.000 1.011 328 A HN 0.567 nan 8.150 nan 0.000 0.494 329 V N 3.419 123.300 119.914 -0.054 0.000 2.394 329 V HA 0.199 4.344 4.120 0.042 0.000 0.282 329 V C 0.480 176.541 176.094 -0.055 0.000 1.031 329 V CA -0.492 61.778 62.300 -0.049 0.000 0.881 329 V CB 1.273 33.067 31.823 -0.048 0.000 0.982 329 V HN 1.015 nan 8.190 nan 0.000 0.451 330 E N 3.697 123.870 120.200 -0.044 0.000 2.324 330 E HA 0.294 4.669 4.350 0.042 0.000 0.271 330 E C -0.564 176.010 176.600 -0.044 0.000 1.028 330 E CA -0.268 56.108 56.400 -0.040 0.000 0.890 330 E CB 0.779 30.467 29.700 -0.019 0.000 1.004 330 E HN 0.537 nan 8.360 nan 0.000 0.431 331 I N 3.427 123.959 120.570 -0.063 0.000 2.496 331 I HA -0.009 4.186 4.170 0.042 0.000 0.285 331 I C 1.366 177.461 176.117 -0.038 0.000 1.080 331 I CA 0.410 61.643 61.300 -0.112 0.000 1.404 331 I CB 1.090 38.956 38.000 -0.222 0.000 1.403 331 I HN 0.634 nan 8.210 nan 0.000 0.539 332 T N 1.490 116.006 114.554 -0.062 0.000 3.043 332 T HA 0.346 4.721 4.350 0.042 0.000 0.272 332 T C 0.315 175.035 174.700 0.034 0.000 0.990 332 T CA -0.312 61.829 62.100 0.067 0.000 0.897 332 T CB 0.150 69.045 68.868 0.045 0.000 1.111 332 T HN 0.445 nan 8.240 nan 0.000 0.529 333 K N 0.364 120.626 120.400 -0.229 0.000 2.523 333 K HA 0.466 4.811 4.320 0.042 0.000 0.257 333 K C -0.094 176.242 176.600 -0.440 0.000 0.932 333 K CA -0.815 55.340 56.287 -0.220 0.000 0.812 333 K CB 2.646 35.090 32.500 -0.093 0.000 1.326 333 K HN -0.092 nan 8.250 nan 0.000 0.433 334 L N 2.258 123.294 121.223 -0.311 0.000 2.043 334 L HA -0.214 4.151 4.340 0.042 0.000 0.212 334 L C 1.429 178.201 176.870 -0.163 0.000 1.075 334 L CA 2.137 56.834 54.840 -0.237 0.000 0.752 334 L CB -0.261 41.788 42.059 -0.017 0.000 0.891 334 L HN 0.730 nan 8.230 nan 0.000 0.432 335 D N -0.282 120.052 120.400 -0.111 0.000 2.190 335 D HA -0.223 4.443 4.640 0.042 0.000 0.200 335 D C 2.026 178.269 176.300 -0.095 0.000 0.992 335 D CA 1.492 55.444 54.000 -0.079 0.000 0.854 335 D CB 0.022 40.788 40.800 -0.057 0.000 0.936 335 D HN 0.588 nan 8.370 nan 0.000 0.462 336 E N 0.085 120.203 120.200 -0.138 0.000 2.153 336 E HA -0.127 4.248 4.350 0.042 0.000 0.194 336 E C 2.347 178.873 176.600 -0.124 0.000 0.988 336 E CA 0.445 56.767 56.400 -0.131 0.000 0.811 336 E CB 0.048 29.650 29.700 -0.163 0.000 0.746 336 E HN 0.377 nan 8.360 nan 0.000 0.466 337 I N 1.105 121.581 120.570 -0.157 0.000 2.202 337 I HA -0.263 3.932 4.170 0.042 0.000 0.242 337 I C 2.266 178.355 176.117 -0.046 0.000 1.091 337 I CA 1.157 62.397 61.300 -0.099 0.000 1.368 337 I CB -0.259 37.685 38.000 -0.094 0.000 1.058 337 I HN 0.020 nan 8.210 nan 0.000 0.410 338 K N 0.830 121.202 120.400 -0.048 0.000 2.032 338 K HA -0.189 4.157 4.320 0.042 0.000 0.209 338 K C 1.924 178.513 176.600 -0.019 0.000 1.048 338 K CA 1.663 57.936 56.287 -0.024 0.000 0.927 338 K CB -0.279 32.206 32.500 -0.024 0.000 0.712 338 K HN 0.267 nan 8.250 nan 0.000 0.441 339 N N 0.948 119.629 118.700 -0.030 0.000 2.104 339 N HA -0.170 4.596 4.740 0.042 0.000 0.190 339 N C 1.642 177.144 175.510 -0.012 0.000 1.024 339 N CA 1.498 54.534 53.050 -0.023 0.000 0.853 339 N CB -0.414 38.054 38.487 -0.032 0.000 1.008 339 N HN 0.220 nan 8.380 nan 0.000 0.424 340 A N 0.369 123.181 122.820 -0.015 0.000 2.121 340 A HA 0.006 4.351 4.320 0.042 0.000 0.218 340 A C 2.010 179.606 177.584 0.021 0.000 1.154 340 A CA 0.773 52.812 52.037 0.003 0.000 0.679 340 A CB -0.381 18.618 19.000 -0.001 0.000 0.795 340 A HN 0.258 nan 8.150 nan 0.000 0.458 341 L N -1.260 119.973 121.223 0.016 0.000 2.616 341 L HA 0.110 4.475 4.340 0.042 0.000 0.229 341 L C 0.883 177.763 176.870 0.017 0.000 1.110 341 L CA -0.192 54.662 54.840 0.024 0.000 0.884 341 L CB -0.139 41.934 42.059 0.024 0.000 1.115 341 L HN 0.100 nan 8.230 nan 0.000 0.481 342 K N 0.000 120.406 120.400 0.010 0.000 2.780 342 K HA 0.000 4.345 4.320 0.042 0.000 0.191 342 K CA 0.000 56.292 56.287 0.008 0.000 0.838 342 K CB 0.000 32.502 32.500 0.003 0.000 1.064 342 K HN 0.000 nan 8.250 nan 0.000 0.543