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 3cka_1_B DATA FIRST_RESID 27 DATA SEQUENCE KNSVSVDLPG SMKVLVSKSS NADGKYDLIA TVDALELSGT SDKNNGSGVL DATA SEQUENCE EGVKADASKV KLTISDDLGQ TTLEVFKSDG STLVSKKVTS KDKSSTYELF DATA SEQUENCE NEKGELSFKY ITRADKSSTY ELFNEKGELS FKYITRADKS STYELFNEKG DATA SEQUENCE ELSFKYITRA DKSSTYELFN EKGELSFKYI 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 0.000 176.608 176.600 0.013 0.000 0.988 27 K CA 0.000 56.295 56.287 0.014 0.000 0.838 27 K CB 0.000 32.508 32.500 0.014 0.000 1.064 28 N N 2.344 121.053 118.700 0.016 0.000 2.238 28 N HA 0.087 4.827 4.740 0.001 0.000 0.222 28 N C -0.347 175.174 175.510 0.019 0.000 1.133 28 N CA 0.273 53.332 53.050 0.015 0.000 0.854 28 N CB 0.531 39.027 38.487 0.016 0.000 1.041 28 N HN 0.412 nan 8.380 nan 0.000 0.510 29 S N -0.354 115.358 115.700 0.022 0.000 2.550 29 S HA 0.107 4.578 4.470 0.001 0.000 0.285 29 S C 0.365 174.973 174.600 0.013 0.000 1.326 29 S CA -0.656 57.559 58.200 0.024 0.000 1.037 29 S CB 0.685 63.900 63.200 0.025 0.000 0.838 29 S HN 0.028 nan 8.310 nan 0.000 0.519 30 V N 2.390 122.308 119.914 0.006 0.000 2.432 30 V HA 0.393 4.513 4.120 0.001 0.000 0.275 30 V C 0.609 176.697 176.094 -0.011 0.000 1.043 30 V CA -0.489 61.807 62.300 -0.006 0.000 0.925 30 V CB 1.338 33.149 31.823 -0.020 0.000 0.985 30 V HN 0.995 nan 8.190 nan 0.000 0.466 31 S N 4.454 120.149 115.700 -0.008 0.000 2.513 31 S HA 0.560 5.031 4.470 0.001 0.000 0.276 31 S C -0.544 174.048 174.600 -0.014 0.000 1.254 31 S CA -0.470 57.725 58.200 -0.008 0.000 1.053 31 S CB 0.876 64.073 63.200 -0.004 0.000 0.958 31 S HN 0.489 nan 8.310 nan 0.000 0.491 32 V N 5.370 125.275 119.914 -0.016 0.000 2.448 32 V HA 0.383 4.504 4.120 0.001 0.000 0.295 32 V C -0.504 175.582 176.094 -0.013 0.000 1.025 32 V CA -1.013 61.275 62.300 -0.020 0.000 0.859 32 V CB 1.891 33.697 31.823 -0.029 0.000 0.988 32 V HN 0.795 nan 8.190 nan 0.000 0.431 33 D N 4.670 125.064 120.400 -0.011 0.000 2.264 33 D HA 0.563 5.203 4.640 0.001 0.000 0.250 33 D C -0.262 176.034 176.300 -0.008 0.000 1.113 33 D CA 0.135 54.131 54.000 -0.008 0.000 0.871 33 D CB 1.756 42.552 40.800 -0.007 0.000 1.167 33 D HN 0.298 nan 8.370 nan 0.000 0.447 34 L N 2.444 123.664 121.223 -0.005 0.000 2.286 34 L HA 0.466 4.807 4.340 0.001 0.000 0.265 34 L C -2.221 174.648 176.870 -0.002 0.000 1.012 34 L CA -2.220 52.618 54.840 -0.004 0.000 0.818 34 L CB 1.446 43.505 42.059 -0.001 0.000 1.337 34 L HN 0.062 nan 8.230 nan 0.000 0.438 35 P HA 0.049 nan 4.420 nan 0.000 0.266 35 P C 0.444 177.746 177.300 0.003 0.000 1.193 35 P CA 0.425 63.526 63.100 0.001 0.000 0.770 35 P CB 0.406 32.107 31.700 0.002 0.000 0.836 36 G N 1.631 110.433 108.800 0.003 0.000 2.305 36 G HA2 -0.282 3.678 3.960 0.001 0.000 0.287 36 G HA3 -0.282 3.678 3.960 0.001 0.000 0.287 36 G C 0.537 175.437 174.900 0.001 0.000 1.036 36 G CA 0.515 45.616 45.100 0.003 0.000 0.887 36 G HN 0.604 nan 8.290 nan 0.000 0.505 37 S N -2.604 113.096 115.700 0.000 0.000 2.990 37 S HA -0.175 4.296 4.470 0.001 0.000 0.273 37 S C 0.960 175.560 174.600 -0.000 0.000 1.323 37 S CA 1.444 59.644 58.200 -0.000 0.000 1.084 37 S CB -1.270 61.929 63.200 -0.001 0.000 1.323 37 S HN 0.831 nan 8.310 nan 0.000 0.682 38 M N 0.775 120.376 119.600 0.001 0.000 2.283 38 M HA 0.447 4.928 4.480 0.001 0.000 0.314 38 M C 0.240 176.541 176.300 0.001 0.000 1.153 38 M CA 0.227 55.528 55.300 0.002 0.000 1.084 38 M CB 0.966 33.569 32.600 0.005 0.000 1.468 38 M HN 0.029 nan 8.290 nan 0.000 0.474 39 K N 0.268 120.670 120.400 0.002 0.000 2.482 39 K HA 0.745 5.066 4.320 0.001 0.000 0.257 39 K C -1.772 174.829 176.600 0.002 0.000 0.969 39 K CA -0.840 55.447 56.287 0.000 0.000 0.842 39 K CB 3.056 35.556 32.500 0.000 0.000 1.359 39 K HN 0.441 nan 8.250 nan 0.000 0.441 40 V N 3.060 122.973 119.914 -0.002 0.000 2.789 40 V HA 0.521 4.642 4.120 0.001 0.000 0.311 40 V C -1.636 174.456 176.094 -0.003 0.000 1.073 40 V CA -0.860 61.440 62.300 -0.000 0.000 0.921 40 V CB 1.692 33.514 31.823 -0.002 0.000 1.009 40 V HN 0.589 nan 8.190 nan 0.000 0.426 41 L N 6.072 127.296 121.223 0.003 0.000 2.309 41 L HA 0.683 5.024 4.340 0.001 0.000 0.282 41 L C -0.809 176.064 176.870 0.006 0.000 1.036 41 L CA -0.849 53.993 54.840 0.004 0.000 0.806 41 L CB 1.866 43.931 42.059 0.011 0.000 1.220 41 L HN 0.403 nan 8.230 nan 0.000 0.429 42 V N 1.409 121.322 119.914 -0.002 0.000 2.409 42 V HA 0.278 4.399 4.120 0.001 0.000 0.291 42 V C 0.312 176.433 176.094 0.045 0.000 1.020 42 V CA -0.741 61.558 62.300 -0.002 0.000 0.848 42 V CB 1.698 33.472 31.823 -0.082 0.000 0.990 42 V HN 0.925 nan 8.190 nan 0.000 0.430 43 S N 3.992 119.758 115.700 0.110 0.000 2.573 43 S HA 0.212 4.682 4.470 0.001 0.000 0.277 43 S C 0.700 175.418 174.600 0.196 0.000 1.346 43 S CA -0.317 57.962 58.200 0.131 0.000 1.034 43 S CB 0.814 64.088 63.200 0.124 0.000 0.879 43 S HN 0.721 nan 8.310 nan 0.000 0.528 44 K N 0.698 121.177 120.400 0.131 0.000 2.305 44 K HA 0.053 4.374 4.320 0.001 0.000 0.199 44 K C 0.835 177.508 176.600 0.121 0.000 1.047 44 K CA 0.692 57.062 56.287 0.139 0.000 0.976 44 K CB 0.042 32.588 32.500 0.076 0.000 0.765 44 K HN 0.791 nan 8.250 nan 0.000 0.474 45 S N -0.360 115.380 115.700 0.066 0.000 2.664 45 S HA 0.400 4.871 4.470 0.001 0.000 0.304 45 S C -0.068 174.486 174.600 -0.076 0.000 1.099 45 S CA -0.976 57.218 58.200 -0.010 0.000 1.003 45 S CB 2.013 65.209 63.200 -0.006 0.000 1.092 45 S HN -0.084 nan 8.310 nan 0.000 0.525 46 S N 2.443 118.063 115.700 -0.134 0.000 2.576 46 S HA 0.295 4.766 4.470 0.001 0.000 0.276 46 S C 0.542 175.091 174.600 -0.085 0.000 1.339 46 S CA -0.695 57.404 58.200 -0.168 0.000 1.039 46 S CB -0.028 63.080 63.200 -0.155 0.000 0.902 46 S HN 0.881 nan 8.310 nan 0.000 0.516 47 N N 1.095 119.751 118.700 -0.074 0.000 2.418 47 N HA 0.376 5.117 4.740 0.001 0.000 0.283 47 N C 0.974 176.461 175.510 -0.038 0.000 1.267 47 N CA -0.201 52.826 53.050 -0.037 0.000 0.975 47 N CB -0.132 38.345 38.487 -0.017 0.000 1.167 47 N HN 0.435 nan 8.380 nan 0.000 0.581 48 A N -0.769 122.036 122.820 -0.024 0.000 2.024 48 A HA -0.142 4.179 4.320 0.001 0.000 0.220 48 A C 0.960 178.529 177.584 -0.024 0.000 1.164 48 A CA 1.526 53.550 52.037 -0.022 0.000 0.643 48 A CB -0.575 18.417 19.000 -0.014 0.000 0.806 48 A HN 0.718 nan 8.150 nan 0.000 0.451 49 D N -1.469 118.916 120.400 -0.024 0.000 2.328 49 D HA 0.278 4.918 4.640 0.001 0.000 0.221 49 D C 1.257 177.536 176.300 -0.035 0.000 1.072 49 D CA 0.961 54.947 54.000 -0.023 0.000 0.850 49 D CB 0.157 40.948 40.800 -0.015 0.000 0.922 49 D HN 0.576 nan 8.370 nan 0.000 0.516 50 G N 1.174 109.942 108.800 -0.054 0.000 2.132 50 G HA2 -0.278 3.682 3.960 0.001 0.000 0.234 50 G HA3 -0.278 3.682 3.960 0.001 0.000 0.234 50 G C 0.366 175.198 174.900 -0.113 0.000 0.989 50 G CA 0.045 45.098 45.100 -0.078 0.000 0.676 50 G HN 0.299 nan 8.290 nan 0.000 0.522 51 K N -1.166 119.173 120.400 -0.102 0.000 2.306 51 K HA 0.629 4.949 4.320 0.001 0.000 0.236 51 K C -0.473 176.049 176.600 -0.131 0.000 1.013 51 K CA -1.064 55.166 56.287 -0.095 0.000 0.857 51 K CB 1.217 33.718 32.500 0.002 0.000 1.214 51 K HN 0.057 nan 8.250 nan 0.000 0.449 52 Y N 0.869 121.171 120.300 0.002 0.000 2.346 52 Y HA 0.042 4.593 4.550 0.001 0.000 0.330 52 Y C 0.439 176.341 175.900 0.003 0.000 1.178 52 Y CA 0.127 58.229 58.100 0.003 0.000 1.331 52 Y CB 0.589 39.051 38.460 0.003 0.000 1.253 52 Y HN 0.337 nan 8.280 nan 0.000 0.529 53 D N 3.267 123.764 120.400 0.162 0.000 2.210 53 D HA 0.364 5.005 4.640 0.001 0.000 0.249 53 D C -0.669 175.686 176.300 0.092 0.000 1.078 53 D CA -0.140 53.917 54.000 0.095 0.000 0.875 53 D CB 1.257 42.094 40.800 0.063 0.000 1.175 53 D HN 0.370 nan 8.370 nan 0.000 0.440 54 L N 2.766 124.027 121.223 0.063 0.000 2.329 54 L HA 0.588 4.929 4.340 0.001 0.000 0.279 54 L C -0.073 176.816 176.870 0.032 0.000 1.014 54 L CA -0.764 54.101 54.840 0.041 0.000 0.814 54 L CB 1.674 43.753 42.059 0.034 0.000 1.257 54 L HN 0.150 nan 8.230 nan 0.000 0.424 55 I N 2.088 122.673 120.570 0.025 0.000 2.569 55 I HA 0.749 4.920 4.170 0.001 0.000 0.290 55 I C -0.519 175.608 176.117 0.017 0.000 1.088 55 I CA -0.452 60.861 61.300 0.022 0.000 1.047 55 I CB 2.237 40.250 38.000 0.021 0.000 1.237 55 I HN 0.712 nan 8.210 nan 0.000 0.421 56 A N 3.489 126.320 122.820 0.018 0.000 2.556 56 A HA 0.895 5.216 4.320 0.001 0.000 0.294 56 A C -0.930 176.664 177.584 0.016 0.000 1.091 56 A CA -0.544 51.502 52.037 0.015 0.000 0.704 56 A CB 2.054 21.063 19.000 0.016 0.000 1.300 56 A HN 0.548 nan 8.150 nan 0.000 0.406 57 T N 0.974 115.536 114.554 0.014 0.000 2.807 57 T HA 0.600 4.950 4.350 0.001 0.000 0.279 57 T C -0.965 173.743 174.700 0.014 0.000 0.993 57 T CA -0.351 61.758 62.100 0.015 0.000 0.970 57 T CB 1.273 70.148 68.868 0.012 0.000 0.950 57 T HN 0.652 nan 8.240 nan 0.000 0.441 58 V N 3.087 123.011 119.914 0.017 0.000 2.525 58 V HA 0.308 4.429 4.120 0.001 0.000 0.299 58 V C -0.441 175.664 176.094 0.017 0.000 1.034 58 V CA -0.963 61.347 62.300 0.017 0.000 0.863 58 V CB 1.597 33.433 31.823 0.022 0.000 0.999 58 V HN 0.970 nan 8.190 nan 0.000 0.423 59 D N 4.695 125.103 120.400 0.013 0.000 2.692 59 D HA -0.262 4.379 4.640 0.001 0.000 0.233 59 D C 1.178 177.486 176.300 0.014 0.000 1.172 59 D CA 1.556 55.564 54.000 0.013 0.000 0.636 59 D CB -0.788 40.022 40.800 0.016 0.000 1.028 59 D HN 1.496 nan 8.370 nan 0.000 0.419 60 A N -2.405 120.423 122.820 0.013 0.000 3.396 60 A HA -0.282 4.039 4.320 0.001 0.000 0.267 60 A C 0.502 178.096 177.584 0.015 0.000 1.139 60 A CA 1.224 53.269 52.037 0.013 0.000 1.115 60 A CB -1.505 17.502 19.000 0.012 0.000 1.133 60 A HN 0.590 nan 8.150 nan 0.000 0.920 61 L N 0.902 122.136 121.223 0.018 0.000 2.275 61 L HA 0.620 4.960 4.340 0.001 0.000 0.288 61 L C 0.359 177.241 176.870 0.020 0.000 1.046 61 L CA -0.080 54.772 54.840 0.021 0.000 0.805 61 L CB 1.124 43.198 42.059 0.025 0.000 1.193 61 L HN 0.331 nan 8.230 nan 0.000 0.426 62 E N 5.082 125.293 120.200 0.019 0.000 2.257 62 E HA 0.298 4.649 4.350 0.001 0.000 0.278 62 E C -1.245 175.369 176.600 0.022 0.000 1.049 62 E CA -0.364 56.048 56.400 0.019 0.000 0.876 62 E CB 0.557 30.267 29.700 0.017 0.000 1.035 62 E HN 0.631 nan 8.360 nan 0.000 0.419 63 L N 3.531 124.768 121.223 0.024 0.000 2.343 63 L HA 0.441 4.782 4.340 0.001 0.000 0.275 63 L C 0.028 176.913 176.870 0.025 0.000 1.056 63 L CA -0.718 54.138 54.840 0.027 0.000 0.804 63 L CB 1.570 43.647 42.059 0.031 0.000 1.203 63 L HN 0.552 nan 8.230 nan 0.000 0.440 64 S N 0.589 116.305 115.700 0.026 0.000 2.549 64 S HA 0.962 5.432 4.470 0.001 0.000 0.280 64 S C -0.508 174.108 174.600 0.027 0.000 1.109 64 S CA -0.469 57.746 58.200 0.026 0.000 0.905 64 S CB 2.413 65.627 63.200 0.023 0.000 1.081 64 S HN 0.914 nan 8.310 nan 0.000 0.477 65 G N 0.424 109.242 108.800 0.030 0.000 2.663 65 G HA2 0.773 4.734 3.960 0.001 0.000 0.299 65 G HA3 0.773 4.734 3.960 0.001 0.000 0.299 65 G C -1.022 173.902 174.900 0.040 0.000 1.372 65 G CA -0.196 44.922 45.100 0.031 0.000 0.781 65 G HN 1.417 nan 8.290 nan 0.000 0.491 66 T N -2.671 111.908 114.554 0.042 0.000 2.909 66 T HA 0.782 5.133 4.350 0.001 0.000 0.299 66 T C -0.699 174.041 174.700 0.067 0.000 1.073 66 T CA -0.623 61.511 62.100 0.058 0.000 0.999 66 T CB 1.887 70.779 68.868 0.040 0.000 1.098 66 T HN 1.285 nan 8.240 nan 0.000 0.477 67 S N -0.102 115.663 115.700 0.108 0.000 2.564 67 S HA 0.397 4.868 4.470 0.001 0.000 0.274 67 S C 0.031 174.741 174.600 0.183 0.000 1.124 67 S CA -0.674 57.593 58.200 0.111 0.000 0.869 67 S CB 1.697 64.949 63.200 0.086 0.000 1.105 67 S HN 0.735 nan 8.310 nan 0.000 0.472 68 D N 1.806 122.288 120.400 0.137 0.000 2.219 68 D HA 0.035 4.676 4.640 0.001 0.000 0.205 68 D C 0.124 176.584 176.300 0.267 0.000 0.970 68 D CA 1.158 55.256 54.000 0.164 0.000 0.851 68 D CB 0.227 41.078 40.800 0.086 0.000 0.943 68 D HN 0.428 nan 8.370 nan 0.000 0.488 69 K N 1.217 121.708 120.400 0.153 0.000 2.118 69 K HA 0.198 4.518 4.320 0.001 0.000 0.254 69 K C 0.523 176.972 176.600 -0.251 0.000 0.961 69 K CA -0.554 55.742 56.287 0.015 0.000 0.876 69 K CB 1.006 33.497 32.500 -0.016 0.000 1.077 69 K HN -0.109 nan 8.250 nan 0.000 0.440 70 N N 1.218 119.621 118.700 -0.496 0.000 2.328 70 N HA -0.072 4.668 4.740 0.001 0.000 0.247 70 N C -0.044 175.271 175.510 -0.326 0.000 1.165 70 N CA -0.232 52.382 53.050 -0.726 0.000 0.873 70 N CB -0.074 37.654 38.487 -1.265 0.000 1.125 70 N HN 0.552 nan 8.380 nan 0.000 0.513 71 N N 0.193 118.779 118.700 -0.190 0.000 2.336 71 N HA 0.104 4.844 4.740 0.001 0.000 0.189 71 N C 1.069 176.528 175.510 -0.086 0.000 1.113 71 N CA 0.861 53.843 53.050 -0.114 0.000 0.858 71 N CB -0.092 38.351 38.487 -0.073 0.000 0.970 71 N HN 0.329 nan 8.380 nan 0.000 0.471 72 G N -0.150 108.594 108.800 -0.095 0.000 2.201 72 G HA2 -0.258 3.702 3.960 0.001 0.000 0.212 72 G HA3 -0.258 3.702 3.960 0.001 0.000 0.212 72 G C 0.013 174.893 174.900 -0.034 0.000 0.994 72 G CA 0.224 45.289 45.100 -0.057 0.000 0.644 72 G HN 0.783 nan 8.290 nan 0.000 0.508 73 S N -0.043 115.637 115.700 -0.034 0.000 2.617 73 S HA 0.897 5.368 4.470 0.001 0.000 0.269 73 S C 0.674 175.271 174.600 -0.004 0.000 1.292 73 S CA 0.744 58.935 58.200 -0.015 0.000 1.010 73 S CB 2.307 65.500 63.200 -0.013 0.000 0.944 73 S HN 2.354 nan 8.310 nan 0.000 0.536 74 G N -0.385 108.419 108.800 0.007 0.000 2.325 74 G HA2 0.301 4.261 3.960 0.001 0.000 0.285 74 G HA3 0.301 4.261 3.960 0.001 0.000 0.285 74 G C -1.637 173.276 174.900 0.022 0.000 1.303 74 G CA -0.357 44.753 45.100 0.017 0.000 0.970 74 G HN 1.335 nan 8.290 nan 0.000 0.490 75 V N 0.243 120.173 119.914 0.026 0.000 2.495 75 V HA 0.782 4.902 4.120 0.001 0.000 0.298 75 V C -0.426 175.688 176.094 0.032 0.000 1.031 75 V CA -0.596 61.723 62.300 0.031 0.000 0.871 75 V CB 1.287 33.128 31.823 0.030 0.000 0.988 75 V HN 0.727 nan 8.190 nan 0.000 0.432 76 L N 4.395 125.640 121.223 0.036 0.000 2.381 76 L HA 0.691 5.032 4.340 0.001 0.000 0.268 76 L C -0.224 176.672 176.870 0.044 0.000 0.997 76 L CA -0.234 54.627 54.840 0.036 0.000 0.818 76 L CB 2.047 44.125 42.059 0.032 0.000 1.310 76 L HN 0.622 nan 8.230 nan 0.000 0.416 77 E N 0.395 120.619 120.200 0.040 0.000 2.317 77 E HA 0.818 5.169 4.350 0.001 0.000 0.270 77 E C -0.770 175.854 176.600 0.040 0.000 0.885 77 E CA -0.943 55.485 56.400 0.046 0.000 0.760 77 E CB 2.695 32.417 29.700 0.037 0.000 1.227 77 E HN 0.733 nan 8.360 nan 0.000 0.434 78 G N 0.133 108.961 108.800 0.047 0.000 2.672 78 G HA2 0.575 4.536 3.960 0.001 0.000 0.292 78 G HA3 0.575 4.536 3.960 0.001 0.000 0.292 78 G C -1.472 173.454 174.900 0.043 0.000 1.375 78 G CA -0.463 44.661 45.100 0.039 0.000 0.890 78 G HN 0.278 nan 8.290 nan 0.000 0.476 79 V N 1.215 121.149 119.914 0.034 0.000 2.483 79 V HA 0.386 4.507 4.120 0.001 0.000 0.297 79 V C 0.022 176.134 176.094 0.030 0.000 1.027 79 V CA -0.929 61.391 62.300 0.033 0.000 0.855 79 V CB 1.562 33.399 31.823 0.023 0.000 0.995 79 V HN 0.732 nan 8.190 nan 0.000 0.424 80 K N 2.453 122.873 120.400 0.033 0.000 2.118 80 K HA 0.537 4.858 4.320 0.001 0.000 0.240 80 K C 1.414 178.028 176.600 0.023 0.000 1.035 80 K CA 0.095 56.399 56.287 0.029 0.000 0.899 80 K CB 0.839 33.358 32.500 0.032 0.000 1.085 80 K HN 0.704 nan 8.250 nan 0.000 0.498 81 A N 1.429 124.261 122.820 0.020 0.000 1.972 81 A HA -0.176 4.145 4.320 0.001 0.000 0.219 81 A C 1.410 179.003 177.584 0.016 0.000 1.169 81 A CA 2.101 54.148 52.037 0.016 0.000 0.635 81 A CB -0.543 18.466 19.000 0.015 0.000 0.810 81 A HN 0.864 nan 8.150 nan 0.000 0.446 82 D N -1.854 118.557 120.400 0.019 0.000 2.328 82 D HA 0.330 4.971 4.640 0.001 0.000 0.226 82 D C 0.810 177.122 176.300 0.021 0.000 1.066 82 D CA 0.840 54.851 54.000 0.019 0.000 0.861 82 D CB -0.273 40.540 40.800 0.021 0.000 0.912 82 D HN 1.027 nan 8.370 nan 0.000 0.521 83 A N -0.867 121.967 122.820 0.023 0.000 3.201 83 A HA -0.206 4.114 4.320 0.001 0.000 0.260 83 A C 0.912 178.517 177.584 0.034 0.000 1.222 83 A CA 0.733 52.784 52.037 0.023 0.000 1.124 83 A CB -2.490 16.520 19.000 0.016 0.000 1.155 83 A HN 0.304 nan 8.150 nan 0.000 0.924 84 S N 1.125 116.850 115.700 0.042 0.000 2.558 84 S HA 0.366 4.836 4.470 0.001 0.000 0.288 84 S C 0.365 175.012 174.600 0.077 0.000 1.318 84 S CA 0.184 58.421 58.200 0.062 0.000 1.056 84 S CB 0.394 63.627 63.200 0.055 0.000 0.853 84 S HN 0.422 nan 8.310 nan 0.000 0.505 85 K N 2.239 122.715 120.400 0.126 0.000 2.244 85 K HA 0.551 4.872 4.320 0.001 0.000 0.260 85 K C -0.957 175.768 176.600 0.208 0.000 0.951 85 K CA -0.607 55.768 56.287 0.147 0.000 0.826 85 K CB 1.650 34.232 32.500 0.136 0.000 1.108 85 K HN 0.321 nan 8.250 nan 0.000 0.433 86 V N 2.553 122.555 119.914 0.147 0.000 2.540 86 V HA 0.427 4.548 4.120 0.001 0.000 0.302 86 V C -0.266 175.910 176.094 0.137 0.000 1.035 86 V CA -0.871 61.500 62.300 0.118 0.000 0.873 86 V CB 1.949 33.813 31.823 0.068 0.000 0.992 86 V HN 0.629 nan 8.190 nan 0.000 0.428 87 K N 4.162 124.652 120.400 0.150 0.000 2.471 87 K HA 0.658 4.979 4.320 0.001 0.000 0.252 87 K C -1.910 174.745 176.600 0.093 0.000 0.938 87 K CA -0.754 55.621 56.287 0.147 0.000 0.796 87 K CB 2.028 34.681 32.500 0.256 0.000 1.161 87 K HN 0.534 nan 8.250 nan 0.000 0.425 88 L N 3.433 124.697 121.223 0.068 0.000 2.305 88 L HA 0.494 4.834 4.340 0.001 0.000 0.284 88 L C -1.267 175.631 176.870 0.047 0.000 1.013 88 L CA 0.288 55.158 54.840 0.050 0.000 0.819 88 L CB 1.798 43.880 42.059 0.039 0.000 1.227 88 L HN 0.599 nan 8.230 nan 0.000 0.417 89 T N 6.695 121.275 114.554 0.044 0.000 2.786 89 T HA 0.605 4.956 4.350 0.001 0.000 0.283 89 T C -0.252 174.464 174.700 0.027 0.000 0.992 89 T CA -0.059 62.064 62.100 0.037 0.000 0.954 89 T CB 0.713 69.608 68.868 0.044 0.000 0.934 89 T HN 0.426 nan 8.240 nan 0.000 0.440 90 I N 3.289 123.871 120.570 0.020 0.000 2.355 90 I HA 0.310 4.480 4.170 0.001 0.000 0.288 90 I C 0.884 177.006 176.117 0.009 0.000 0.999 90 I CA -0.694 60.614 61.300 0.012 0.000 1.163 90 I CB 1.616 39.620 38.000 0.007 0.000 1.316 90 I HN 0.654 nan 8.210 nan 0.000 0.454 91 S N 2.898 118.603 115.700 0.007 0.000 2.600 91 S HA 0.128 4.599 4.470 0.001 0.000 0.265 91 S C 0.700 175.300 174.600 0.001 0.000 1.325 91 S CA -0.549 57.654 58.200 0.006 0.000 1.002 91 S CB 1.091 64.294 63.200 0.005 0.000 0.921 91 S HN 0.564 nan 8.310 nan 0.000 0.554 92 D N 1.043 121.443 120.400 0.001 0.000 2.178 92 D HA -0.081 4.559 4.640 0.001 0.000 0.201 92 D C 0.968 177.264 176.300 -0.007 0.000 0.980 92 D CA 1.538 55.537 54.000 -0.003 0.000 0.842 92 D CB -0.314 40.486 40.800 -0.000 0.000 0.948 92 D HN 0.864 nan 8.370 nan 0.000 0.472 93 D N -0.195 120.201 120.400 -0.006 0.000 2.427 93 D HA -0.000 4.640 4.640 0.001 0.000 0.224 93 D C 1.100 177.395 176.300 -0.009 0.000 1.157 93 D CA -0.219 53.776 54.000 -0.008 0.000 0.828 93 D CB -0.545 40.251 40.800 -0.007 0.000 0.974 93 D HN 0.175 nan 8.370 nan 0.000 0.498 94 L N -1.159 120.059 121.223 -0.009 0.000 4.555 94 L HA -0.248 4.092 4.340 0.001 0.000 0.431 94 L C 1.755 178.622 176.870 -0.005 0.000 1.136 94 L CA 0.567 55.403 54.840 -0.008 0.000 0.972 94 L CB -1.989 40.063 42.059 -0.011 0.000 1.999 94 L HN 0.338 nan 8.230 nan 0.000 0.900 95 G N 0.060 108.857 108.800 -0.004 0.000 2.443 95 G HA2 -0.019 3.942 3.960 0.001 0.000 0.219 95 G HA3 -0.019 3.942 3.960 0.001 0.000 0.219 95 G C 0.595 175.494 174.900 -0.002 0.000 1.131 95 G CA 1.294 46.391 45.100 -0.004 0.000 0.775 95 G HN 0.672 nan 8.290 nan 0.000 0.547 96 Q N -1.277 118.524 119.800 0.001 0.000 2.482 96 Q HA 0.553 4.894 4.340 0.001 0.000 0.286 96 Q C -1.449 174.556 176.000 0.009 0.000 1.007 96 Q CA -0.981 54.824 55.803 0.005 0.000 0.801 96 Q CB 1.303 30.044 28.738 0.005 0.000 1.455 96 Q HN 0.066 nan 8.270 nan 0.000 0.398 97 T N -1.156 113.406 114.554 0.013 0.000 2.876 97 T HA 0.716 5.067 4.350 0.001 0.000 0.289 97 T C -0.622 174.094 174.700 0.026 0.000 1.014 97 T CA -0.598 61.513 62.100 0.019 0.000 0.986 97 T CB 1.865 70.744 68.868 0.018 0.000 1.021 97 T HN 0.530 nan 8.240 nan 0.000 0.458 98 T N 3.183 117.756 114.554 0.031 0.000 2.812 98 T HA 0.584 4.935 4.350 0.001 0.000 0.282 98 T C -1.168 173.554 174.700 0.038 0.000 0.990 98 T CA -0.620 61.502 62.100 0.037 0.000 0.960 98 T CB 1.221 70.110 68.868 0.036 0.000 0.948 98 T HN 0.663 nan 8.240 nan 0.000 0.438 99 L N 3.674 124.922 121.223 0.042 0.000 2.316 99 L HA 0.552 4.893 4.340 0.001 0.000 0.280 99 L C -0.516 176.356 176.870 0.003 0.000 1.006 99 L CA -0.212 54.649 54.840 0.035 0.000 0.836 99 L CB 1.013 43.102 42.059 0.049 0.000 1.221 99 L HN 0.591 nan 8.230 nan 0.000 0.418 100 E N 3.550 123.716 120.200 -0.058 0.000 2.195 100 E HA 0.613 4.964 4.350 0.001 0.000 0.271 100 E C -1.297 175.133 176.600 -0.283 0.000 0.923 100 E CA -0.879 55.363 56.400 -0.263 0.000 0.790 100 E CB 2.578 32.005 29.700 -0.456 0.000 1.155 100 E HN 0.358 nan 8.360 nan 0.000 0.402 101 V N 3.853 123.557 119.914 -0.350 0.000 2.448 101 V HA 0.421 4.541 4.120 0.001 0.000 0.295 101 V C -0.867 174.992 176.094 -0.391 0.000 1.025 101 V CA -0.662 61.510 62.300 -0.213 0.000 0.859 101 V CB 0.427 32.211 31.823 -0.065 0.000 0.988 101 V HN 0.523 nan 8.190 nan 0.000 0.431 102 F N 2.474 122.404 119.950 -0.033 0.000 2.523 102 F HA 0.570 5.098 4.527 0.002 0.000 0.329 102 F C 0.853 176.633 175.800 -0.033 0.000 1.061 102 F CA -1.022 56.943 58.000 -0.057 0.000 0.967 102 F CB 1.208 40.172 39.000 -0.060 0.000 1.218 102 F HN 0.273 nan 8.300 nan 0.000 0.480 103 K N 0.108 120.604 120.400 0.159 0.000 2.185 103 K HA 0.023 4.344 4.320 0.001 0.000 0.245 103 K C 1.305 177.957 176.600 0.086 0.000 1.035 103 K CA 0.704 57.047 56.287 0.094 0.000 0.847 103 K CB 0.290 32.826 32.500 0.061 0.000 1.056 103 K HN 0.805 nan 8.250 nan 0.000 0.518 104 S N 0.220 115.949 115.700 0.047 0.000 2.469 104 S HA -0.160 4.310 4.470 0.001 0.000 0.238 104 S C 1.203 175.807 174.600 0.007 0.000 0.998 104 S CA 1.599 59.816 58.200 0.028 0.000 0.957 104 S CB -0.375 62.836 63.200 0.018 0.000 0.764 104 S HN 0.663 nan 8.310 nan 0.000 0.514 105 D N 1.180 121.582 120.400 0.003 0.000 2.350 105 D HA 0.112 4.753 4.640 0.001 0.000 0.216 105 D C 1.593 177.842 176.300 -0.084 0.000 0.968 105 D CA 0.852 54.834 54.000 -0.030 0.000 0.894 105 D CB -1.190 39.597 40.800 -0.022 0.000 0.909 105 D HN 0.635 nan 8.370 nan 0.000 0.520 106 G N -0.458 108.286 108.800 -0.094 0.000 2.184 106 G HA2 -0.344 3.616 3.960 0.001 0.000 0.264 106 G HA3 -0.344 3.616 3.960 0.001 0.000 0.264 106 G C 1.035 175.546 174.900 -0.649 0.000 0.975 106 G CA 1.163 46.076 45.100 -0.311 0.000 0.642 106 G HN 0.799 nan 8.290 nan 0.000 0.536 107 S N -2.352 113.179 115.700 -0.282 0.000 2.769 107 S HA 0.295 4.766 4.470 0.001 0.000 0.258 107 S C 0.638 175.307 174.600 0.116 0.000 1.080 107 S CA 1.024 59.109 58.200 -0.192 0.000 0.943 107 S CB 0.504 63.625 63.200 -0.131 0.000 0.893 107 S HN 0.555 nan 8.310 nan 0.000 0.490 108 T N 4.049 118.674 114.554 0.119 0.000 2.737 108 T HA 0.464 4.814 4.350 0.001 0.000 0.296 108 T C -0.114 174.619 174.700 0.055 0.000 0.922 108 T CA -0.217 61.922 62.100 0.066 0.000 1.079 108 T CB 0.344 69.227 68.868 0.025 0.000 0.892 108 T HN 0.256 nan 8.240 nan 0.000 0.514 109 L N 3.793 124.893 121.223 -0.204 0.000 2.453 109 L HA 0.128 4.468 4.340 0.001 0.000 0.272 109 L C 1.367 178.025 176.870 -0.353 0.000 1.182 109 L CA -0.242 54.265 54.840 -0.556 0.000 0.858 109 L CB 0.678 41.955 42.059 -1.303 0.000 1.120 109 L HN 0.510 nan 8.230 nan 0.000 0.474 110 V N 0.672 120.455 119.914 -0.219 0.000 2.788 110 V HA 0.087 4.208 4.120 0.001 0.000 0.241 110 V C 0.585 176.769 176.094 0.150 0.000 1.083 110 V CA 1.022 63.324 62.300 0.003 0.000 1.103 110 V CB 0.711 32.531 31.823 -0.006 0.000 0.800 110 V HN 0.904 nan 8.190 nan 0.000 0.476 111 S N -0.358 115.365 115.700 0.039 0.000 2.565 111 S HA 0.673 5.144 4.470 0.001 0.000 0.269 111 S C -1.137 173.481 174.600 0.030 0.000 1.153 111 S CA -0.790 57.475 58.200 0.109 0.000 0.835 111 S CB 2.809 66.032 63.200 0.038 0.000 1.122 111 S HN 0.281 nan 8.310 nan 0.000 0.462 112 K N 0.644 121.107 120.400 0.105 0.000 2.535 112 K HA 0.516 4.836 4.320 0.001 0.000 0.251 112 K C -1.942 174.753 176.600 0.158 0.000 0.942 112 K CA -0.497 55.840 56.287 0.083 0.000 0.798 112 K CB 1.819 34.375 32.500 0.093 0.000 1.267 112 K HN 0.763 nan 8.250 nan 0.000 0.434 113 K N 3.789 124.298 120.400 0.181 0.000 2.463 113 K HA 0.411 4.731 4.320 0.001 0.000 0.255 113 K C -1.643 175.028 176.600 0.119 0.000 0.942 113 K CA -0.757 55.669 56.287 0.232 0.000 0.814 113 K CB 1.890 34.548 32.500 0.263 0.000 1.122 113 K HN 0.338 nan 8.250 nan 0.000 0.425 114 V N 3.244 123.217 119.914 0.098 0.000 2.448 114 V HA 0.455 4.575 4.120 0.001 0.000 0.295 114 V C -0.613 175.505 176.094 0.040 0.000 1.025 114 V CA -0.574 61.758 62.300 0.054 0.000 0.859 114 V CB 1.862 33.708 31.823 0.038 0.000 0.988 114 V HN 0.855 nan 8.190 nan 0.000 0.431 115 T N 2.899 117.470 114.554 0.028 0.000 2.893 115 T HA 0.515 4.866 4.350 0.001 0.000 0.293 115 T C -0.249 174.455 174.700 0.007 0.000 1.027 115 T CA -0.481 61.629 62.100 0.016 0.000 0.988 115 T CB 1.878 70.756 68.868 0.017 0.000 1.043 115 T HN 0.580 nan 8.240 nan 0.000 0.461 116 S N 1.082 116.781 115.700 -0.001 0.000 2.690 116 S HA 0.338 4.808 4.470 0.001 0.000 0.291 116 S C 1.419 176.016 174.600 -0.005 0.000 1.138 116 S CA -0.949 57.248 58.200 -0.005 0.000 1.013 116 S CB 1.786 64.980 63.200 -0.011 0.000 1.053 116 S HN 0.820 nan 8.310 nan 0.000 0.539 117 K N 1.637 122.034 120.400 -0.005 0.000 2.103 117 K HA -0.159 4.161 4.320 0.001 0.000 0.207 117 K C 1.262 177.858 176.600 -0.007 0.000 1.048 117 K CA 1.909 58.192 56.287 -0.005 0.000 0.930 117 K CB -0.205 32.291 32.500 -0.006 0.000 0.716 117 K HN 0.688 nan 8.250 nan 0.000 0.444 118 D N 0.157 120.551 120.400 -0.010 0.000 2.390 118 D HA -0.175 4.466 4.640 0.001 0.000 0.235 118 D C 0.267 176.558 176.300 -0.014 0.000 1.040 118 D CA 0.773 54.766 54.000 -0.013 0.000 0.923 118 D CB 0.072 40.862 40.800 -0.016 0.000 0.886 118 D HN 0.425 nan 8.370 nan 0.000 0.532 119 K N -1.233 119.160 120.400 -0.011 0.000 3.573 119 K HA -0.160 4.161 4.320 0.001 0.000 0.280 119 K C -0.341 176.250 176.600 -0.015 0.000 1.257 119 K CA 0.822 57.103 56.287 -0.008 0.000 0.990 119 K CB -1.716 30.780 32.500 -0.006 0.000 1.297 119 K HN 0.402 nan 8.250 nan 0.000 0.488 120 S N 0.845 116.529 115.700 -0.026 0.000 2.580 120 S HA 0.542 5.013 4.470 0.001 0.000 0.274 120 S C -0.023 174.556 174.600 -0.034 0.000 1.329 120 S CA 0.069 58.242 58.200 -0.044 0.000 1.036 120 S CB 1.814 64.981 63.200 -0.054 0.000 0.919 120 S HN 0.417 nan 8.310 nan 0.000 0.515 121 S N 0.231 115.900 115.700 -0.051 0.000 2.556 121 S HA 0.793 5.263 4.470 0.001 0.000 0.271 121 S C -0.707 173.869 174.600 -0.041 0.000 1.135 121 S CA -0.795 57.395 58.200 -0.017 0.000 0.858 121 S CB 1.387 64.604 63.200 0.028 0.000 1.114 121 S HN 1.187 nan 8.310 nan 0.000 0.468 122 T N -0.408 114.155 114.554 0.015 0.000 2.863 122 T HA 0.691 5.042 4.350 0.001 0.000 0.285 122 T C -1.547 173.258 174.700 0.176 0.000 1.009 122 T CA -0.604 61.511 62.100 0.026 0.000 0.989 122 T CB 1.425 70.284 68.868 -0.015 0.000 1.004 122 T HN 0.855 nan 8.240 nan 0.000 0.455 123 Y N 0.988 121.314 120.300 0.045 0.000 2.346 123 Y HA 0.551 5.102 4.550 0.001 0.000 0.332 123 Y C -0.912 175.014 175.900 0.043 0.000 0.985 123 Y CA -1.230 56.931 58.100 0.101 0.000 1.112 123 Y CB 1.728 40.316 38.460 0.213 0.000 1.170 123 Y HN 0.873 nan 8.280 nan 0.000 0.447 124 E N 6.269 126.267 120.200 -0.337 0.000 2.187 124 E HA 0.587 4.938 4.350 0.001 0.000 0.268 124 E C -1.340 174.897 176.600 -0.604 0.000 0.896 124 E CA -0.762 55.355 56.400 -0.472 0.000 0.766 124 E CB 2.354 31.814 29.700 -0.400 0.000 1.142 124 E HN 0.579 nan 8.360 nan 0.000 0.408 125 L N 2.789 123.665 121.223 -0.580 0.000 2.330 125 L HA 0.603 4.944 4.340 0.001 0.000 0.271 125 L C -0.867 175.588 176.870 -0.691 0.000 1.013 125 L CA -0.878 53.721 54.840 -0.401 0.000 0.816 125 L CB 0.845 42.824 42.059 -0.133 0.000 1.287 125 L HN 0.458 nan 8.230 nan 0.000 0.435 126 F N 0.012 119.888 119.950 -0.124 0.000 2.561 126 F HA 0.401 4.928 4.527 0.001 0.000 0.321 126 F C 0.349 176.110 175.800 -0.066 0.000 1.065 126 F CA -0.979 56.950 58.000 -0.117 0.000 0.934 126 F CB 1.382 40.313 39.000 -0.115 0.000 1.215 126 F HN 0.519 nan 8.300 nan 0.000 0.471 127 N N 0.143 118.900 118.700 0.095 0.000 2.366 127 N HA 0.106 4.847 4.740 0.001 0.000 0.277 127 N C 0.524 176.081 175.510 0.079 0.000 1.275 127 N CA -0.299 52.792 53.050 0.069 0.000 0.964 127 N CB 0.299 38.813 38.487 0.045 0.000 1.167 127 N HN 0.478 nan 8.380 nan 0.000 0.568 128 E N -0.506 119.727 120.200 0.055 0.000 2.204 128 E HA -0.100 4.251 4.350 0.001 0.000 0.194 128 E C 0.955 177.581 176.600 0.042 0.000 0.989 128 E CA 0.971 57.398 56.400 0.045 0.000 0.824 128 E CB -0.197 29.524 29.700 0.035 0.000 0.756 128 E HN 0.532 nan 8.360 nan 0.000 0.477 129 K N -0.505 119.922 120.400 0.045 0.000 2.504 129 K HA 0.013 4.333 4.320 0.001 0.000 0.195 129 K C 1.141 177.767 176.600 0.043 0.000 1.036 129 K CA 0.717 57.028 56.287 0.040 0.000 0.984 129 K CB -0.045 32.478 32.500 0.039 0.000 0.788 129 K HN 0.249 nan 8.250 nan 0.000 0.488 130 G N 0.748 109.587 108.800 0.065 0.000 2.143 130 G HA2 -0.297 3.664 3.960 0.001 0.000 0.249 130 G HA3 -0.297 3.664 3.960 0.001 0.000 0.249 130 G C -0.400 174.603 174.900 0.173 0.000 0.981 130 G CA 0.178 45.311 45.100 0.055 0.000 0.665 130 G HN 0.392 nan 8.290 nan 0.000 0.528 131 E N -0.615 119.683 120.200 0.164 0.000 2.280 131 E HA 0.629 4.979 4.350 0.001 0.000 0.264 131 E C 0.776 177.375 176.600 -0.001 0.000 1.064 131 E CA -0.944 55.522 56.400 0.110 0.000 0.900 131 E CB 1.113 30.831 29.700 0.030 0.000 1.123 131 E HN 0.247 nan 8.360 nan 0.000 0.418 132 L N 1.803 122.831 121.223 -0.325 0.000 2.499 132 L HA -0.056 4.285 4.340 0.001 0.000 0.273 132 L C 1.198 177.662 176.870 -0.677 0.000 1.195 132 L CA 0.371 54.691 54.840 -0.868 0.000 0.882 132 L CB 0.435 41.574 42.059 -1.532 0.000 1.133 132 L HN 0.690 nan 8.230 nan 0.000 0.483 133 S N 2.810 118.221 115.700 -0.482 0.000 2.539 133 S HA 0.208 4.678 4.470 0.001 0.000 0.226 133 S C -0.088 174.634 174.600 0.203 0.000 1.054 133 S CA -0.319 57.835 58.200 -0.077 0.000 0.910 133 S CB 0.460 63.656 63.200 -0.008 0.000 0.818 133 S HN 0.434 nan 8.310 nan 0.000 0.490 134 F N 1.104 120.952 119.950 -0.171 0.000 2.672 134 F HA 0.640 5.169 4.527 0.004 0.000 0.311 134 F C -1.624 174.148 175.800 -0.047 0.000 1.113 134 F CA -0.820 57.231 58.000 0.085 0.000 0.996 134 F CB 1.469 40.498 39.000 0.048 0.000 1.286 134 F HN 0.042 nan 8.300 nan 0.000 0.441 135 K N 4.959 124.944 120.400 -0.691 0.000 2.482 135 K HA 0.443 4.764 4.320 0.001 0.000 0.251 135 K C -2.413 173.728 176.600 -0.764 0.000 0.936 135 K CA -0.756 55.176 56.287 -0.593 0.000 0.791 135 K CB 1.952 34.324 32.500 -0.214 0.000 1.213 135 K HN 0.699 nan 8.250 nan 0.000 0.428 136 Y N 5.038 124.980 120.300 -0.596 0.000 2.341 136 Y HA 0.533 5.085 4.550 0.004 0.000 0.338 136 Y C -1.416 174.351 175.900 -0.222 0.000 0.965 136 Y CA -0.829 57.022 58.100 -0.414 0.000 1.108 136 Y CB 0.916 39.287 38.460 -0.149 0.000 1.180 136 Y HN 0.473 nan 8.280 nan 0.000 0.458 137 I N 5.814 125.960 120.570 -0.706 0.000 2.418 137 I HA 0.357 4.528 4.170 0.001 0.000 0.287 137 I C -0.517 175.153 176.117 -0.746 0.000 1.008 137 I CA -0.660 60.306 61.300 -0.556 0.000 1.104 137 I CB 2.194 40.006 38.000 -0.312 0.000 1.264 137 I HN 0.706 nan 8.210 nan 0.000 0.438 138 T N 3.432 117.627 114.554 -0.598 0.000 2.797 138 T HA 0.680 5.031 4.350 0.001 0.000 0.279 138 T C -0.231 174.342 174.700 -0.212 0.000 0.991 138 T CA -0.830 61.033 62.100 -0.395 0.000 0.979 138 T CB 1.564 70.271 68.868 -0.268 0.000 0.943 138 T HN 0.501 nan 8.240 nan 0.000 0.444 139 R N 1.344 121.749 120.500 -0.160 0.000 2.873 139 R HA 0.723 5.064 4.340 0.001 0.000 0.264 139 R C 1.563 177.818 176.300 -0.076 0.000 1.026 139 R CA -0.685 55.349 56.100 -0.111 0.000 1.002 139 R CB 1.320 31.554 30.300 -0.110 0.000 1.174 139 R HN 0.782 nan 8.270 nan 0.000 0.488 140 A N 1.072 123.856 122.820 -0.059 0.000 1.917 140 A HA -0.235 4.086 4.320 0.001 0.000 0.219 140 A C 1.281 178.842 177.584 -0.039 0.000 1.182 140 A CA 2.274 54.286 52.037 -0.042 0.000 0.633 140 A CB -0.662 18.316 19.000 -0.036 0.000 0.819 140 A HN 0.872 nan 8.150 nan 0.000 0.448 141 D N -2.082 118.291 120.400 -0.045 0.000 2.392 141 D HA -0.062 4.578 4.640 0.001 0.000 0.228 141 D C 0.821 177.097 176.300 -0.041 0.000 1.003 141 D CA 1.003 54.979 54.000 -0.040 0.000 0.917 141 D CB -0.155 40.619 40.800 -0.044 0.000 0.890 141 D HN 0.303 nan 8.370 nan 0.000 0.532 142 K N -0.366 120.007 120.400 -0.045 0.000 3.391 142 K HA -0.188 4.133 4.320 0.001 0.000 0.307 142 K C -0.478 176.092 176.600 -0.049 0.000 1.304 142 K CA 0.886 57.150 56.287 -0.037 0.000 0.904 142 K CB -2.362 30.126 32.500 -0.020 0.000 1.293 142 K HN 0.443 nan 8.250 nan 0.000 0.470 143 S N -0.945 114.711 115.700 -0.074 0.000 2.617 143 S HA 0.734 5.204 4.470 0.001 0.000 0.269 143 S C -0.051 174.468 174.600 -0.135 0.000 1.292 143 S CA -0.073 58.070 58.200 -0.096 0.000 1.010 143 S CB 1.943 65.080 63.200 -0.105 0.000 0.944 143 S HN 0.237 nan 8.310 nan 0.000 0.536 144 S N 1.035 116.649 115.700 -0.143 0.000 2.594 144 S HA 0.614 5.084 4.470 0.001 0.000 0.296 144 S C -0.863 173.614 174.600 -0.205 0.000 1.124 144 S CA -0.700 57.372 58.200 -0.213 0.000 1.011 144 S CB 1.815 64.997 63.200 -0.030 0.000 1.016 144 S HN 0.828 nan 8.310 nan 0.000 0.485 145 T N 3.178 117.534 114.554 -0.329 0.000 2.829 145 T HA 0.549 4.900 4.350 0.001 0.000 0.280 145 T C -1.477 173.127 174.700 -0.161 0.000 0.999 145 T CA -0.333 61.660 62.100 -0.177 0.000 0.983 145 T CB 0.524 69.278 68.868 -0.190 0.000 0.968 145 T HN 0.440 nan 8.240 nan 0.000 0.446 146 Y N 1.558 121.905 120.300 0.079 0.000 2.328 146 Y HA 0.401 4.951 4.550 0.000 0.000 0.333 146 Y C 0.549 176.500 175.900 0.085 0.000 0.958 146 Y CA -1.013 57.201 58.100 0.190 0.000 1.167 146 Y CB 1.242 40.009 38.460 0.512 0.000 1.151 146 Y HN 0.566 nan 8.280 nan 0.000 0.470 147 E N 4.742 124.958 120.200 0.026 0.000 2.133 147 E HA 0.510 4.861 4.350 0.001 0.000 0.274 147 E C -1.127 175.517 176.600 0.074 0.000 0.930 147 E CA -0.554 55.828 56.400 -0.030 0.000 0.770 147 E CB 1.710 31.335 29.700 -0.126 0.000 1.104 147 E HN 0.510 nan 8.360 nan 0.000 0.403 148 L N 3.681 124.966 121.223 0.102 0.000 2.317 148 L HA 0.548 4.889 4.340 0.001 0.000 0.281 148 L C -0.607 176.251 176.870 -0.020 0.000 1.024 148 L CA -0.764 54.240 54.840 0.273 0.000 0.810 148 L CB 0.717 42.989 42.059 0.355 0.000 1.240 148 L HN 0.466 nan 8.230 nan 0.000 0.427 149 F N 0.866 120.900 119.950 0.140 0.000 2.538 149 F HA 0.358 4.885 4.527 -0.000 0.000 0.325 149 F C 0.566 176.415 175.800 0.083 0.000 1.066 149 F CA -0.872 57.177 58.000 0.082 0.000 0.946 149 F CB 1.572 40.589 39.000 0.028 0.000 1.199 149 F HN 0.557 nan 8.300 nan 0.000 0.473 150 N N 0.637 119.473 118.700 0.226 0.000 2.366 150 N HA 0.023 4.764 4.740 0.001 0.000 0.277 150 N C 0.754 176.354 175.510 0.150 0.000 1.275 150 N CA -0.332 52.812 53.050 0.156 0.000 0.964 150 N CB 0.056 38.611 38.487 0.114 0.000 1.167 150 N HN 0.675 nan 8.380 nan 0.000 0.568 151 E N -0.314 119.948 120.200 0.103 0.000 2.338 151 E HA -0.185 4.166 4.350 0.001 0.000 0.197 151 E C 0.052 176.699 176.600 0.078 0.000 1.007 151 E CA 1.183 57.633 56.400 0.082 0.000 0.849 151 E CB -0.326 29.410 29.700 0.060 0.000 0.774 151 E HN 0.708 nan 8.360 nan 0.000 0.506 152 K N 0.142 120.595 120.400 0.089 0.000 2.372 152 K HA 0.220 4.541 4.320 0.001 0.000 0.200 152 K C 0.757 177.414 176.600 0.096 0.000 1.022 152 K CA 0.382 56.717 56.287 0.079 0.000 1.125 152 K CB 0.690 33.232 32.500 0.070 0.000 0.855 152 K HN 0.239 nan 8.250 nan 0.000 0.524 153 G N 2.371 111.251 108.800 0.132 0.000 2.160 153 G HA2 -0.270 3.691 3.960 0.001 0.000 0.244 153 G HA3 -0.270 3.691 3.960 0.001 0.000 0.244 153 G C -0.567 174.518 174.900 0.308 0.000 1.022 153 G CA -0.035 45.153 45.100 0.146 0.000 0.741 153 G HN 0.417 nan 8.290 nan 0.000 0.508 154 E N -0.578 119.800 120.200 0.297 0.000 2.175 154 E HA 0.502 4.853 4.350 0.001 0.000 0.278 154 E C 0.327 177.000 176.600 0.121 0.000 0.969 154 E CA -1.073 55.457 56.400 0.216 0.000 0.796 154 E CB 1.772 31.537 29.700 0.107 0.000 1.104 154 E HN 0.265 nan 8.360 nan 0.000 0.395 155 L N 2.983 124.130 121.223 -0.126 0.000 2.562 155 L HA -0.010 4.331 4.340 0.001 0.000 0.271 155 L C 0.180 176.854 176.870 -0.327 0.000 1.167 155 L CA 1.100 55.502 54.840 -0.731 0.000 0.917 155 L CB 0.417 42.027 42.059 -0.748 0.000 1.187 155 L HN 0.460 nan 8.230 nan 0.000 0.482 156 S N 4.427 120.002 115.700 -0.208 0.000 2.575 156 S HA 0.318 4.788 4.470 0.001 0.000 0.230 156 S C -0.368 174.397 174.600 0.274 0.000 1.062 156 S CA -0.040 58.212 58.200 0.086 0.000 0.913 156 S CB 0.239 63.502 63.200 0.105 0.000 0.837 156 S HN 0.534 nan 8.310 nan 0.000 0.487 157 F N 1.786 121.753 119.950 0.028 0.000 2.596 157 F HA 0.599 5.127 4.527 0.001 0.000 0.311 157 F C -1.134 174.738 175.800 0.120 0.000 1.116 157 F CA -0.737 57.325 58.000 0.103 0.000 0.957 157 F CB 1.421 40.478 39.000 0.096 0.000 1.250 157 F HN -0.250 nan 8.300 nan 0.000 0.444 158 K N 4.677 124.889 120.400 -0.314 0.000 2.427 158 K HA 0.460 4.780 4.320 0.001 0.000 0.252 158 K C -2.322 174.184 176.600 -0.157 0.000 0.931 158 K CA -0.735 55.504 56.287 -0.080 0.000 0.793 158 K CB 1.778 34.296 32.500 0.030 0.000 1.211 158 K HN 0.636 nan 8.250 nan 0.000 0.426 159 Y N 5.198 125.479 120.300 -0.032 0.000 2.376 159 Y HA 0.584 5.135 4.550 0.001 0.000 0.340 159 Y C -1.487 174.420 175.900 0.012 0.000 0.965 159 Y CA -0.993 57.055 58.100 -0.087 0.000 1.078 159 Y CB 1.005 39.481 38.460 0.027 0.000 1.193 159 Y HN 0.468 nan 8.280 nan 0.000 0.452 160 I N 5.974 126.226 120.570 -0.529 0.000 2.499 160 I HA 0.376 4.546 4.170 0.001 0.000 0.288 160 I C -0.692 175.080 176.117 -0.574 0.000 1.048 160 I CA -0.872 60.160 61.300 -0.448 0.000 1.062 160 I CB 2.441 40.304 38.000 -0.229 0.000 1.238 160 I HN 0.701 nan 8.210 nan 0.000 0.426 161 T N 2.808 117.084 114.554 -0.463 0.000 2.895 161 T HA 0.756 5.106 4.350 0.001 0.000 0.283 161 T C -0.267 174.349 174.700 -0.140 0.000 1.014 161 T CA -0.893 61.045 62.100 -0.270 0.000 1.037 161 T CB 2.051 70.817 68.868 -0.170 0.000 1.006 161 T HN 0.574 nan 8.240 nan 0.000 0.468 162 R N 0.465 120.912 120.500 -0.088 0.000 2.867 162 R HA 0.727 5.067 4.340 0.001 0.000 0.268 162 R C 1.254 177.536 176.300 -0.030 0.000 1.014 162 R CA -0.853 55.211 56.100 -0.061 0.000 0.946 162 R CB 1.383 31.646 30.300 -0.061 0.000 1.208 162 R HN 0.712 nan 8.270 nan 0.000 0.477 163 A N 0.858 123.663 122.820 -0.024 0.000 2.019 163 A HA -0.183 4.137 4.320 0.001 0.000 0.219 163 A C 1.290 178.872 177.584 -0.004 0.000 1.164 163 A CA 1.976 54.007 52.037 -0.010 0.000 0.644 163 A CB -0.545 18.448 19.000 -0.012 0.000 0.805 163 A HN 0.844 nan 8.150 nan 0.000 0.449 164 D N -1.491 118.904 120.400 -0.008 0.000 2.378 164 D HA -0.099 4.542 4.640 0.001 0.000 0.227 164 D C 0.413 176.717 176.300 0.006 0.000 1.012 164 D CA 0.718 54.717 54.000 -0.001 0.000 0.905 164 D CB -0.178 40.618 40.800 -0.005 0.000 0.895 164 D HN 0.277 nan 8.370 nan 0.000 0.532 165 K N -0.694 119.710 120.400 0.007 0.000 3.467 165 K HA -0.140 4.181 4.320 0.001 0.000 0.309 165 K C 0.099 176.715 176.600 0.025 0.000 1.350 165 K CA 0.908 57.208 56.287 0.022 0.000 0.934 165 K CB -2.791 29.727 32.500 0.031 0.000 1.312 165 K HN 0.560 nan 8.250 nan 0.000 0.461 166 S N 0.013 115.717 115.700 0.006 0.000 2.603 166 S HA 0.573 5.044 4.470 0.001 0.000 0.268 166 S C 0.200 174.793 174.600 -0.011 0.000 1.317 166 S CA -0.408 57.795 58.200 0.005 0.000 1.012 166 S CB 2.043 65.236 63.200 -0.011 0.000 0.926 166 S HN 0.143 nan 8.310 nan 0.000 0.539 167 S N 0.974 116.685 115.700 0.018 0.000 2.532 167 S HA 0.675 5.146 4.470 0.001 0.000 0.299 167 S C -0.401 174.178 174.600 -0.035 0.000 1.105 167 S CA -0.749 57.436 58.200 -0.025 0.000 1.018 167 S CB 1.708 65.025 63.200 0.195 0.000 1.021 167 S HN 1.014 nan 8.310 nan 0.000 0.483 168 T N 1.897 116.340 114.554 -0.184 0.000 2.841 168 T HA 0.723 5.074 4.350 0.001 0.000 0.283 168 T C -1.685 172.919 174.700 -0.160 0.000 1.000 168 T CA -0.458 61.601 62.100 -0.068 0.000 0.977 168 T CB 0.505 69.348 68.868 -0.041 0.000 0.979 168 T HN 0.419 nan 8.240 nan 0.000 0.446 169 Y N 1.726 122.130 120.300 0.173 0.000 2.350 169 Y HA 0.610 5.160 4.550 -0.001 0.000 0.338 169 Y C 0.379 176.159 175.900 -0.200 0.000 0.961 169 Y CA -0.942 57.204 58.100 0.076 0.000 1.100 169 Y CB 1.923 40.655 38.460 0.454 0.000 1.179 169 Y HN 0.668 nan 8.280 nan 0.000 0.454 170 E N 3.043 122.914 120.200 -0.549 0.000 2.256 170 E HA 0.463 4.813 4.350 0.001 0.000 0.268 170 E C -1.755 174.241 176.600 -1.007 0.000 0.877 170 E CA -1.051 54.919 56.400 -0.716 0.000 0.757 170 E CB 2.827 32.189 29.700 -0.563 0.000 1.183 170 E HN 0.399 nan 8.360 nan 0.000 0.418 171 L N 3.554 124.097 121.223 -1.132 0.000 2.307 171 L HA 0.556 4.896 4.340 0.001 0.000 0.284 171 L C -1.680 174.780 176.870 -0.683 0.000 1.023 171 L CA -0.186 54.247 54.840 -0.678 0.000 0.810 171 L CB 0.438 42.104 42.059 -0.655 0.000 1.231 171 L HN 0.417 nan 8.230 nan 0.000 0.423 172 F N 3.480 123.334 119.950 -0.160 0.000 2.492 172 F HA 0.512 5.039 4.527 0.000 0.000 0.327 172 F C 0.436 176.206 175.800 -0.051 0.000 1.079 172 F CA -0.672 57.255 58.000 -0.122 0.000 0.967 172 F CB 1.392 40.308 39.000 -0.140 0.000 1.169 172 F HN 0.671 nan 8.300 nan 0.000 0.472 173 N N 0.292 119.074 118.700 0.137 0.000 2.566 173 N HA 0.202 4.943 4.740 0.001 0.000 0.299 173 N C 0.466 176.034 175.510 0.096 0.000 1.277 173 N CA -0.602 52.509 53.050 0.101 0.000 0.965 173 N CB 0.176 38.708 38.487 0.074 0.000 1.142 173 N HN 0.519 nan 8.380 nan 0.000 0.596 174 E N -0.135 120.108 120.200 0.072 0.000 2.118 174 E HA -0.134 4.217 4.350 0.001 0.000 0.195 174 E C 1.018 177.646 176.600 0.047 0.000 0.992 174 E CA 1.456 57.890 56.400 0.057 0.000 0.804 174 E CB -0.252 29.478 29.700 0.050 0.000 0.741 174 E HN 0.567 nan 8.360 nan 0.000 0.458 175 K N -0.292 120.137 120.400 0.048 0.000 2.504 175 K HA 0.035 4.356 4.320 0.001 0.000 0.195 175 K C 0.799 177.420 176.600 0.034 0.000 1.036 175 K CA 0.592 56.901 56.287 0.036 0.000 0.984 175 K CB -0.032 32.488 32.500 0.034 0.000 0.788 175 K HN 0.348 nan 8.250 nan 0.000 0.488 176 G N 2.763 111.596 108.800 0.055 0.000 2.147 176 G HA2 -0.273 3.688 3.960 0.001 0.000 0.244 176 G HA3 -0.273 3.688 3.960 0.001 0.000 0.244 176 G C -0.287 174.705 174.900 0.153 0.000 1.005 176 G CA 0.606 45.732 45.100 0.043 0.000 0.713 176 G HN 0.541 nan 8.290 nan 0.000 0.515 177 E N -0.526 119.767 120.200 0.155 0.000 2.235 177 E HA 0.722 5.073 4.350 0.001 0.000 0.265 177 E C -0.239 176.360 176.600 -0.001 0.000 0.940 177 E CA -1.438 55.022 56.400 0.101 0.000 0.819 177 E CB 1.727 31.426 29.700 -0.002 0.000 1.206 177 E HN 0.132 nan 8.360 nan 0.000 0.409 178 L N 2.353 123.421 121.223 -0.259 0.000 2.499 178 L HA 0.018 4.359 4.340 0.001 0.000 0.273 178 L C 0.687 177.366 176.870 -0.319 0.000 1.195 178 L CA 0.805 55.288 54.840 -0.596 0.000 0.882 178 L CB 0.886 42.434 42.059 -0.852 0.000 1.133 178 L HN 0.723 nan 8.230 nan 0.000 0.483 179 S N 4.344 119.906 115.700 -0.230 0.000 2.398 179 S HA 0.253 4.723 4.470 0.001 0.000 0.220 179 S C -0.134 174.629 174.600 0.273 0.000 1.046 179 S CA 0.517 58.747 58.200 0.050 0.000 0.953 179 S CB 0.056 63.281 63.200 0.042 0.000 0.856 179 S HN 0.596 nan 8.310 nan 0.000 0.506 180 F N 0.235 120.223 119.950 0.063 0.000 2.668 180 F HA 0.774 5.301 4.527 0.000 0.000 0.309 180 F C -1.232 174.579 175.800 0.017 0.000 1.117 180 F CA -1.209 56.829 58.000 0.063 0.000 0.951 180 F CB 1.574 40.574 39.000 0.000 0.000 1.323 180 F HN -0.270 nan 8.300 nan 0.000 0.451 181 K N 2.781 123.391 120.400 0.351 0.000 2.541 181 K HA 0.394 4.715 4.320 0.001 0.000 0.250 181 K C -2.549 174.329 176.600 0.464 0.000 0.950 181 K CA -0.728 55.717 56.287 0.264 0.000 0.805 181 K CB 2.100 34.695 32.500 0.159 0.000 1.166 181 K HN 0.902 nan 8.250 nan 0.000 0.430 182 Y N 5.448 126.018 120.300 0.451 0.000 2.350 182 Y HA 0.543 5.093 4.550 0.000 0.000 0.338 182 Y C -1.235 174.919 175.900 0.423 0.000 0.961 182 Y CA -0.903 57.481 58.100 0.472 0.000 1.100 182 Y CB 1.024 39.809 38.460 0.540 0.000 1.179 182 Y HN 0.451 nan 8.280 nan 0.000 0.454 183 I N 5.735 126.193 120.570 -0.186 0.000 2.465 183 I HA 0.355 4.526 4.170 0.001 0.000 0.291 183 I C -0.614 175.297 176.117 -0.344 0.000 1.014 183 I CA -0.783 60.426 61.300 -0.151 0.000 1.093 183 I CB 2.335 40.314 38.000 -0.035 0.000 1.267 183 I HN 0.642 nan 8.210 nan 0.000 0.431 184 T N 3.060 117.519 114.554 -0.158 0.000 2.855 184 T HA 0.672 5.023 4.350 0.001 0.000 0.281 184 T C -0.205 174.501 174.700 0.010 0.000 1.007 184 T CA -0.933 61.122 62.100 -0.075 0.000 1.009 184 T CB 1.765 70.668 68.868 0.059 0.000 0.983 184 T HN 0.514 nan 8.240 nan 0.000 0.455 185 R N 1.155 121.664 120.500 0.015 0.000 2.797 185 R HA 0.734 5.074 4.340 0.001 0.000 0.251 185 R C 1.445 177.770 176.300 0.043 0.000 1.107 185 R CA -0.847 55.269 56.100 0.027 0.000 1.084 185 R CB 0.856 31.166 30.300 0.016 0.000 1.205 185 R HN 0.740 nan 8.270 nan 0.000 0.515 186 A N 0.862 123.705 122.820 0.039 0.000 2.067 186 A HA -0.152 4.168 4.320 0.001 0.000 0.219 186 A C 1.122 178.730 177.584 0.041 0.000 1.158 186 A CA 1.718 53.782 52.037 0.044 0.000 0.661 186 A CB -0.494 18.528 19.000 0.037 0.000 0.801 186 A HN 0.817 nan 8.150 nan 0.000 0.452 187 D N -2.394 118.026 120.400 0.034 0.000 2.336 187 D HA 0.070 4.710 4.640 0.001 0.000 0.229 187 D C 0.710 177.033 176.300 0.038 0.000 1.061 187 D CA 0.437 54.456 54.000 0.032 0.000 0.875 187 D CB 0.004 40.819 40.800 0.026 0.000 0.904 187 D HN 0.214 nan 8.370 nan 0.000 0.525 188 K N -0.845 119.583 120.400 0.046 0.000 3.553 188 K HA -0.183 4.138 4.320 0.001 0.000 0.303 188 K C -0.100 176.535 176.600 0.057 0.000 1.327 188 K CA 0.918 57.240 56.287 0.058 0.000 0.983 188 K CB -2.094 30.440 32.500 0.055 0.000 1.275 188 K HN 0.437 nan 8.250 nan 0.000 0.453 189 S N -0.074 115.652 115.700 0.043 0.000 2.576 189 S HA 0.520 4.991 4.470 0.001 0.000 0.272 189 S C 0.206 174.826 174.600 0.035 0.000 1.352 189 S CA 0.085 58.309 58.200 0.040 0.000 1.021 189 S CB 1.589 64.805 63.200 0.026 0.000 0.887 189 S HN 0.735 nan 8.310 nan 0.000 0.542 190 S N 0.069 115.797 115.700 0.047 0.000 2.565 190 S HA 0.730 5.201 4.470 0.001 0.000 0.269 190 S C -1.087 173.557 174.600 0.073 0.000 1.153 190 S CA -0.903 57.301 58.200 0.006 0.000 0.835 190 S CB 1.498 64.716 63.200 0.030 0.000 1.122 190 S HN 0.814 nan 8.310 nan 0.000 0.462 191 T N 2.047 116.629 114.554 0.047 0.000 2.916 191 T HA 0.576 4.927 4.350 0.001 0.000 0.298 191 T C -2.013 172.878 174.700 0.319 0.000 1.031 191 T CA -0.388 61.810 62.100 0.164 0.000 0.993 191 T CB 1.191 70.111 68.868 0.086 0.000 1.045 191 T HN 0.677 nan 8.240 nan 0.000 0.454 192 Y N 1.878 122.352 120.300 0.289 0.000 2.350 192 Y HA 0.566 5.116 4.550 0.001 0.000 0.338 192 Y C -0.485 175.554 175.900 0.232 0.000 0.961 192 Y CA -0.778 57.543 58.100 0.369 0.000 1.100 192 Y CB 1.234 39.938 38.460 0.406 0.000 1.179 192 Y HN 0.591 nan 8.280 nan 0.000 0.454 193 E N 6.113 126.146 120.200 -0.278 0.000 2.199 193 E HA 0.404 4.754 4.350 0.001 0.000 0.265 193 E C -1.862 174.376 176.600 -0.604 0.000 0.882 193 E CA -1.064 55.113 56.400 -0.372 0.000 0.759 193 E CB 2.557 32.157 29.700 -0.167 0.000 1.148 193 E HN 0.588 nan 8.360 nan 0.000 0.412 194 L N 3.516 124.400 121.223 -0.565 0.000 2.346 194 L HA 0.582 4.923 4.340 0.001 0.000 0.274 194 L C -1.724 174.831 176.870 -0.525 0.000 1.007 194 L CA -0.335 54.318 54.840 -0.312 0.000 0.818 194 L CB 0.797 42.874 42.059 0.030 0.000 1.284 194 L HN 0.377 nan 8.230 nan 0.000 0.424 195 F N 2.864 122.836 119.950 0.037 0.000 2.532 195 F HA 0.521 5.048 4.527 0.001 0.000 0.321 195 F C 0.341 176.167 175.800 0.043 0.000 1.089 195 F CA -0.805 57.212 58.000 0.028 0.000 0.926 195 F CB 1.349 40.343 39.000 -0.008 0.000 1.168 195 F HN 0.657 nan 8.300 nan 0.000 0.459 196 N N 0.441 119.250 118.700 0.183 0.000 2.374 196 N HA 0.111 4.852 4.740 0.001 0.000 0.284 196 N C 0.460 176.043 175.510 0.121 0.000 1.280 196 N CA -0.361 52.764 53.050 0.124 0.000 0.963 196 N CB 0.291 38.831 38.487 0.088 0.000 1.141 196 N HN 0.469 nan 8.380 nan 0.000 0.565 197 E N -0.616 119.636 120.200 0.086 0.000 2.418 197 E HA -0.059 4.292 4.350 0.001 0.000 0.197 197 E C 0.468 177.107 176.600 0.064 0.000 1.026 197 E CA 0.714 57.157 56.400 0.071 0.000 0.862 197 E CB -0.175 29.558 29.700 0.056 0.000 0.799 197 E HN 0.604 nan 8.360 nan 0.000 0.518 198 K N -0.549 119.893 120.400 0.069 0.000 2.404 198 K HA 0.109 4.429 4.320 0.001 0.000 0.194 198 K C 1.017 177.658 176.600 0.068 0.000 1.023 198 K CA 0.474 56.797 56.287 0.059 0.000 1.094 198 K CB 0.610 33.142 32.500 0.054 0.000 0.841 198 K HN 0.173 nan 8.250 nan 0.000 0.523 199 G N 1.751 110.608 108.800 0.095 0.000 2.176 199 G HA2 -0.266 3.694 3.960 0.001 0.000 0.253 199 G HA3 -0.266 3.694 3.960 0.001 0.000 0.253 199 G C -0.418 174.601 174.900 0.198 0.000 0.979 199 G CA -0.110 45.044 45.100 0.090 0.000 0.641 199 G HN 0.391 nan 8.290 nan 0.000 0.530 200 E N -0.119 120.211 120.200 0.218 0.000 2.266 200 E HA 0.555 4.906 4.350 0.001 0.000 0.277 200 E C 0.239 176.986 176.600 0.245 0.000 1.018 200 E CA -1.004 55.530 56.400 0.223 0.000 0.840 200 E CB 1.881 31.648 29.700 0.112 0.000 1.082 200 E HN 0.249 nan 8.360 nan 0.000 0.395 201 L N 2.659 123.970 121.223 0.146 0.000 2.513 201 L HA -0.046 4.295 4.340 0.001 0.000 0.272 201 L C 0.697 177.493 176.870 -0.123 0.000 1.187 201 L CA 0.901 55.595 54.840 -0.244 0.000 0.895 201 L CB 0.596 42.513 42.059 -0.237 0.000 1.147 201 L HN 0.660 nan 8.230 nan 0.000 0.483 202 S N 3.857 119.478 115.700 -0.132 0.000 2.589 202 S HA 0.310 4.780 4.470 0.001 0.000 0.235 202 S C -0.054 174.629 174.600 0.139 0.000 1.051 202 S CA -0.349 57.862 58.200 0.017 0.000 0.978 202 S CB -0.015 63.216 63.200 0.052 0.000 0.929 202 S HN 0.512 nan 8.310 nan 0.000 0.523 203 F N 1.309 121.208 119.950 -0.084 0.000 2.650 203 F HA 0.687 5.214 4.527 0.001 0.000 0.310 203 F C -1.560 174.256 175.800 0.025 0.000 1.112 203 F CA -0.665 57.352 58.000 0.028 0.000 0.986 203 F CB 1.504 40.552 39.000 0.080 0.000 1.285 203 F HN 0.033 nan 8.300 nan 0.000 0.440 204 K N 4.807 124.859 120.400 -0.580 0.000 2.525 204 K HA 0.459 4.780 4.320 0.001 0.000 0.254 204 K C -2.554 173.849 176.600 -0.327 0.000 0.934 204 K CA -0.739 55.377 56.287 -0.285 0.000 0.802 204 K CB 2.124 34.556 32.500 -0.113 0.000 1.295 204 K HN 0.743 nan 8.250 nan 0.000 0.433 205 Y N 4.773 124.991 120.300 -0.136 0.000 2.329 205 Y HA 0.466 5.016 4.550 0.001 0.000 0.328 205 Y C -1.346 174.604 175.900 0.083 0.000 0.992 205 Y CA -0.703 57.360 58.100 -0.062 0.000 1.151 205 Y CB 1.014 39.520 38.460 0.076 0.000 1.150 205 Y HN 0.465 nan 8.280 nan 0.000 0.450 206 I N 5.497 125.915 120.570 -0.253 0.000 2.378 206 I HA 0.375 4.545 4.170 0.001 0.000 0.291 206 I C -0.498 175.498 176.117 -0.203 0.000 0.992 206 I CA -0.529 60.707 61.300 -0.107 0.000 1.154 206 I CB 1.935 39.902 38.000 -0.054 0.000 1.315 206 I HN 0.537 nan 8.210 nan 0.000 0.448 207 T N 6.146 120.693 114.554 -0.012 0.000 2.772 207 T HA 0.430 4.781 4.350 0.001 0.000 0.288 207 T C 0.127 174.835 174.700 0.014 0.000 0.994 207 T CA -0.704 61.404 62.100 0.014 0.000 0.951 207 T CB 0.825 69.783 68.868 0.150 0.000 0.933 207 T HN 0.445 nan 8.240 nan 0.000 0.447 208 R N 1.380 121.873 120.500 -0.012 0.000 2.649 208 R HA 0.499 4.840 4.340 0.001 0.000 0.270 208 R C 1.602 177.911 176.300 0.015 0.000 1.105 208 R CA -0.515 55.585 56.100 -0.001 0.000 1.193 208 R CB 0.323 30.616 30.300 -0.013 0.000 1.120 208 R HN 0.699 nan 8.270 nan 0.000 0.561 209 A N 1.246 124.076 122.820 0.017 0.000 2.070 209 A HA -0.181 4.140 4.320 0.001 0.000 0.220 209 A C 1.189 178.783 177.584 0.018 0.000 1.159 209 A CA 1.916 53.967 52.037 0.022 0.000 0.656 209 A CB -0.434 18.579 19.000 0.021 0.000 0.800 209 A HN 0.828 nan 8.150 nan 0.000 0.453 210 D N -2.901 117.505 120.400 0.010 0.000 2.340 210 D HA 0.309 4.949 4.640 0.001 0.000 0.217 210 D C 1.149 177.448 176.300 -0.001 0.000 1.081 210 D CA 0.897 54.899 54.000 0.005 0.000 0.842 210 D CB -0.344 40.456 40.800 0.001 0.000 0.934 210 D HN 0.679 nan 8.370 nan 0.000 0.511 211 G N 0.211 109.013 108.800 0.003 0.000 2.241 211 G HA2 -0.294 3.667 3.960 0.001 0.000 0.244 211 G HA3 -0.294 3.667 3.960 0.001 0.000 0.244 211 G C 0.620 175.510 174.900 -0.017 0.000 0.998 211 G CA 0.457 45.558 45.100 0.002 0.000 0.621 211 G HN 0.793 nan 8.290 nan 0.000 0.519 212 T N -0.971 113.560 114.554 -0.038 0.000 2.802 212 T HA 0.673 5.024 4.350 0.001 0.000 0.305 212 T C 0.246 174.892 174.700 -0.091 0.000 1.053 212 T CA 0.307 62.364 62.100 -0.071 0.000 1.058 212 T CB 1.710 70.531 68.868 -0.079 0.000 0.988 212 T HN 0.644 nan 8.240 nan 0.000 0.539 213 R N 0.059 120.473 120.500 -0.144 0.000 2.774 213 R HA 0.689 5.029 4.340 0.001 0.000 0.272 213 R C -1.196 174.914 176.300 -0.318 0.000 1.000 213 R CA -0.755 55.191 56.100 -0.257 0.000 0.906 213 R CB 1.865 31.976 30.300 -0.315 0.000 1.227 213 R HN 0.591 nan 8.270 nan 0.000 0.468 214 L N 0.932 121.896 121.223 -0.432 0.000 2.356 214 L HA 0.508 4.849 4.340 0.001 0.000 0.277 214 L C -0.582 175.866 176.870 -0.703 0.000 0.996 214 L CA -0.439 54.103 54.840 -0.497 0.000 0.822 214 L CB 2.016 43.871 42.059 -0.339 0.000 1.256 214 L HN 0.583 nan 8.230 nan 0.000 0.413 215 E N 2.942 122.724 120.200 -0.697 0.000 2.191 215 E HA 0.365 4.716 4.350 0.001 0.000 0.263 215 E C -1.862 174.376 176.600 -0.604 0.000 0.881 215 E CA -0.636 55.470 56.400 -0.491 0.000 0.757 215 E CB 1.304 30.935 29.700 -0.115 0.000 1.147 215 E HN 0.388 nan 8.360 nan 0.000 0.414 216 Y N 2.052 122.178 120.300 -0.290 0.000 2.328 216 Y HA 0.290 4.841 4.550 0.001 0.000 0.336 216 Y C 0.329 176.141 175.900 -0.147 0.000 0.960 216 Y CA -0.607 57.380 58.100 -0.190 0.000 1.134 216 Y CB 2.045 40.389 38.460 -0.194 0.000 1.166 216 Y HN 0.372 nan 8.280 nan 0.000 0.464 217 T N -1.407 113.243 114.554 0.160 0.000 2.887 217 T HA 0.591 4.942 4.350 0.001 0.000 0.288 217 T C 0.661 175.471 174.700 0.183 0.000 1.021 217 T CA -0.562 61.700 62.100 0.270 0.000 1.000 217 T CB 1.647 70.677 68.868 0.269 0.000 1.034 217 T HN 1.182 nan 8.240 nan 0.000 0.467 218 G N 1.984 110.893 108.800 0.182 0.000 2.323 218 G HA2 -0.204 3.756 3.960 0.001 0.000 0.292 218 G HA3 -0.204 3.756 3.960 0.001 0.000 0.292 218 G C 0.055 175.006 174.900 0.085 0.000 1.040 218 G CA 0.049 45.216 45.100 0.113 0.000 0.942 218 G HN 1.001 nan 8.290 nan 0.000 0.506 219 I N -0.475 120.146 120.570 0.085 0.000 2.588 219 I HA 0.245 4.415 4.170 0.001 0.000 0.283 219 I C 0.936 177.072 176.117 0.031 0.000 1.119 219 I CA 0.226 61.551 61.300 0.041 0.000 1.419 219 I CB 0.695 38.697 38.000 0.002 0.000 1.394 219 I HN 0.088 nan 8.210 nan 0.000 0.562 220 K N 2.763 123.175 120.400 0.020 0.000 2.210 220 K HA 0.263 4.583 4.320 0.001 0.000 0.236 220 K C 0.927 177.537 176.600 0.016 0.000 1.016 220 K CA -0.525 55.774 56.287 0.021 0.000 0.913 220 K CB 1.396 33.908 32.500 0.019 0.000 1.141 220 K HN 0.480 nan 8.250 nan 0.000 0.462 221 S N 0.908 116.620 115.700 0.020 0.000 2.419 221 S HA -0.145 4.325 4.470 0.001 0.000 0.235 221 S C 1.010 175.618 174.600 0.012 0.000 1.019 221 S CA 2.072 60.285 58.200 0.021 0.000 0.982 221 S CB -0.358 62.855 63.200 0.023 0.000 0.789 221 S HN 0.701 nan 8.310 nan 0.000 0.490 222 D N -0.695 119.709 120.400 0.007 0.000 2.328 222 D HA 0.243 4.883 4.640 0.001 0.000 0.226 222 D C 1.279 177.573 176.300 -0.010 0.000 1.066 222 D CA 0.760 54.760 54.000 0.000 0.000 0.861 222 D CB -0.711 40.089 40.800 0.001 0.000 0.912 222 D HN 0.470 nan 8.370 nan 0.000 0.521 223 G N 0.094 108.886 108.800 -0.014 0.000 2.176 223 G HA2 -0.279 3.682 3.960 0.001 0.000 0.253 223 G HA3 -0.279 3.682 3.960 0.001 0.000 0.253 223 G C 0.367 175.242 174.900 -0.041 0.000 0.979 223 G CA 0.438 45.517 45.100 -0.036 0.000 0.641 223 G HN 0.856 nan 8.290 nan 0.000 0.530 224 S N -0.431 115.258 115.700 -0.018 0.000 2.646 224 S HA 0.917 5.388 4.470 0.001 0.000 0.276 224 S C 0.451 175.058 174.600 0.011 0.000 1.222 224 S CA 0.643 58.840 58.200 -0.006 0.000 1.014 224 S CB 2.556 65.757 63.200 0.002 0.000 0.991 224 S HN 2.056 nan 8.310 nan 0.000 0.533 225 G N 0.945 109.765 108.800 0.032 0.000 2.428 225 G HA2 0.474 4.434 3.960 0.001 0.000 0.304 225 G HA3 0.474 4.434 3.960 0.001 0.000 0.304 225 G C -1.948 173.003 174.900 0.084 0.000 1.303 225 G CA -0.948 44.189 45.100 0.062 0.000 0.825 225 G HN 0.611 nan 8.290 nan 0.000 0.484 226 K N -0.081 120.378 120.400 0.098 0.000 2.110 226 K HA 0.843 5.164 4.320 0.001 0.000 0.263 226 K C -0.098 176.553 176.600 0.085 0.000 0.975 226 K CA -0.354 55.980 56.287 0.078 0.000 0.895 226 K CB 1.620 34.157 32.500 0.063 0.000 1.060 226 K HN 0.985 nan 8.250 nan 0.000 0.448 227 A N 1.866 124.701 122.820 0.024 0.000 2.401 227 A HA 0.680 5.001 4.320 0.001 0.000 0.310 227 A C -0.982 176.514 177.584 -0.147 0.000 1.075 227 A CA -0.662 51.307 52.037 -0.114 0.000 0.746 227 A CB 1.418 20.405 19.000 -0.022 0.000 1.277 227 A HN 0.595 nan 8.150 nan 0.000 0.425 228 K N 1.364 121.609 120.400 -0.258 0.000 2.501 228 K HA 0.415 4.736 4.320 0.001 0.000 0.252 228 K C -1.420 175.036 176.600 -0.239 0.000 0.934 228 K CA -0.266 55.920 56.287 -0.169 0.000 0.797 228 K CB 1.968 34.408 32.500 -0.101 0.000 1.270 228 K HN 0.797 nan 8.250 nan 0.000 0.431 229 E N 3.416 123.523 120.200 -0.154 0.000 2.133 229 E HA 0.248 4.598 4.350 0.001 0.000 0.274 229 E C -1.231 175.291 176.600 -0.130 0.000 0.930 229 E CA -0.815 55.492 56.400 -0.154 0.000 0.770 229 E CB 1.567 31.209 29.700 -0.097 0.000 1.104 229 E HN 0.295 nan 8.360 nan 0.000 0.403 230 V N 6.822 126.645 119.914 -0.152 0.000 2.334 230 V HA 0.261 4.382 4.120 0.001 0.000 0.267 230 V C 0.276 176.261 176.094 -0.181 0.000 1.040 230 V CA -0.317 61.901 62.300 -0.136 0.000 0.866 230 V CB 0.341 32.110 31.823 -0.091 0.000 1.019 230 V HN 0.643 nan 8.190 nan 0.000 0.468 231 L N 3.339 124.385 121.223 -0.296 0.000 2.347 231 L HA 0.573 4.914 4.340 0.001 0.000 0.268 231 L C 0.556 177.206 176.870 -0.367 0.000 1.019 231 L CA -1.021 53.581 54.840 -0.398 0.000 0.806 231 L CB 1.146 42.765 42.059 -0.735 0.000 1.339 231 L HN 0.459 nan 8.230 nan 0.000 0.463 232 K N 0.447 120.667 120.400 -0.299 0.000 2.363 232 K HA 0.246 4.567 4.320 0.001 0.000 0.289 232 K C 0.610 177.108 176.600 -0.169 0.000 1.063 232 K CA 0.920 57.105 56.287 -0.171 0.000 0.967 232 K CB -0.036 32.413 32.500 -0.084 0.000 0.987 232 K HN 0.803 nan 8.250 nan 0.000 0.473 233 G N 3.395 112.143 108.800 -0.086 0.000 2.232 233 G HA2 -0.273 3.687 3.960 0.001 0.000 0.226 233 G HA3 -0.273 3.687 3.960 0.001 0.000 0.226 233 G C -0.713 174.287 174.900 0.167 0.000 0.996 233 G CA 0.399 45.539 45.100 0.067 0.000 0.626 233 G HN 0.818 nan 8.290 nan 0.000 0.509 234 Y N -2.101 118.197 120.300 -0.003 0.000 2.702 234 Y HA 0.648 5.199 4.550 0.002 0.000 0.336 234 Y C -0.566 175.332 175.900 -0.004 0.000 1.203 234 Y CA -1.179 56.920 58.100 -0.003 0.000 1.072 234 Y CB 0.888 39.346 38.460 -0.003 0.000 1.327 234 Y HN 1.141 nan 8.280 nan 0.000 0.456 235 V N 0.675 120.673 119.914 0.139 0.000 2.680 235 V HA 0.792 4.912 4.120 0.001 0.000 0.309 235 V C -1.290 174.891 176.094 0.145 0.000 1.052 235 V CA -1.143 61.192 62.300 0.058 0.000 0.908 235 V CB 1.728 33.563 31.823 0.019 0.000 1.001 235 V HN 0.870 nan 8.190 nan 0.000 0.431 236 L N 3.695 124.973 121.223 0.093 0.000 2.305 236 L HA 0.668 5.009 4.340 0.001 0.000 0.284 236 L C 0.035 176.918 176.870 0.023 0.000 1.013 236 L CA -0.320 54.575 54.840 0.091 0.000 0.819 236 L CB 1.622 43.747 42.059 0.110 0.000 1.227 236 L HN 0.776 nan 8.230 nan 0.000 0.417 237 E N 1.557 121.769 120.200 0.021 0.000 2.221 237 E HA 0.809 5.159 4.350 0.001 0.000 0.268 237 E C -0.055 176.545 176.600 -0.000 0.000 0.933 237 E CA -0.605 55.794 56.400 -0.001 0.000 0.809 237 E CB 2.697 32.402 29.700 0.007 0.000 1.190 237 E HN 0.736 nan 8.360 nan 0.000 0.406 238 G N 0.437 109.234 108.800 -0.005 0.000 2.512 238 G HA2 0.326 4.287 3.960 0.001 0.000 0.186 238 G HA3 0.326 4.287 3.960 0.001 0.000 0.186 238 G C -1.065 173.844 174.900 0.016 0.000 1.189 238 G CA -0.057 45.045 45.100 0.003 0.000 0.994 238 G HN 0.576 nan 8.290 nan 0.000 0.506 239 T N -1.680 112.890 114.554 0.026 0.000 2.906 239 T HA 0.736 5.086 4.350 0.001 0.000 0.295 239 T C -0.896 173.848 174.700 0.075 0.000 1.061 239 T CA -0.674 61.453 62.100 0.046 0.000 1.000 239 T CB 2.056 70.939 68.868 0.026 0.000 1.103 239 T HN 0.888 nan 8.240 nan 0.000 0.486 240 L N 2.757 124.035 121.223 0.092 0.000 2.329 240 L HA 0.736 5.077 4.340 0.001 0.000 0.279 240 L C -0.006 176.867 176.870 0.005 0.000 1.014 240 L CA -0.402 54.477 54.840 0.066 0.000 0.814 240 L CB 1.841 43.942 42.059 0.070 0.000 1.257 240 L HN 1.235 nan 8.230 nan 0.000 0.424 241 T N 0.403 114.945 114.554 -0.021 0.000 2.858 241 T HA 0.543 4.894 4.350 0.001 0.000 0.285 241 T C 1.026 175.693 174.700 -0.054 0.000 1.052 241 T CA 0.001 62.083 62.100 -0.031 0.000 1.009 241 T CB 1.523 70.378 68.868 -0.021 0.000 1.241 241 T HN 0.588 nan 8.240 nan 0.000 0.542 242 A N 0.966 123.759 122.820 -0.046 0.000 1.892 242 A HA -0.131 4.189 4.320 0.001 0.000 0.218 242 A C 2.140 179.692 177.584 -0.053 0.000 1.188 242 A CA 2.038 54.044 52.037 -0.051 0.000 0.631 242 A CB -1.007 17.972 19.000 -0.035 0.000 0.822 242 A HN 0.955 nan 8.150 nan 0.000 0.447 243 E N 0.383 120.559 120.200 -0.041 0.000 2.481 243 E HA -0.005 4.346 4.350 0.001 0.000 0.195 243 E C 0.211 176.787 176.600 -0.040 0.000 1.047 243 E CA 1.034 57.411 56.400 -0.037 0.000 0.867 243 E CB -0.345 29.337 29.700 -0.028 0.000 0.858 243 E HN 0.786 nan 8.360 nan 0.000 0.513 244 K N -1.273 119.100 120.400 -0.044 0.000 2.774 244 K HA 0.238 4.558 4.320 0.001 0.000 0.283 244 K C -1.531 175.059 176.600 -0.017 0.000 1.050 244 K CA -0.616 55.650 56.287 -0.035 0.000 0.872 244 K CB 0.514 32.991 32.500 -0.038 0.000 1.434 244 K HN -0.188 nan 8.250 nan 0.000 0.372 245 T N 2.043 116.603 114.554 0.009 0.000 2.795 245 T HA 0.477 4.828 4.350 0.001 0.000 0.282 245 T C -0.886 173.818 174.700 0.007 0.000 0.980 245 T CA -0.297 61.840 62.100 0.061 0.000 1.012 245 T CB 1.376 70.329 68.868 0.141 0.000 0.936 245 T HN 0.500 nan 8.240 nan 0.000 0.457 246 T N 4.159 118.715 114.554 0.004 0.000 2.840 246 T HA 0.537 4.888 4.350 0.001 0.000 0.287 246 T C -0.507 174.181 174.700 -0.020 0.000 0.991 246 T CA -0.594 61.488 62.100 -0.030 0.000 0.964 246 T CB 0.561 69.406 68.868 -0.038 0.000 0.954 246 T HN 0.321 nan 8.240 nan 0.000 0.438 247 L N 3.431 124.636 121.223 -0.031 0.000 2.334 247 L HA 0.867 5.208 4.340 0.001 0.000 0.276 247 L C -0.084 176.777 176.870 -0.015 0.000 1.014 247 L CA -1.276 53.556 54.840 -0.015 0.000 0.815 247 L CB 1.701 43.758 42.059 -0.005 0.000 1.268 247 L HN 0.454 nan 8.230 nan 0.000 0.428 248 V N 0.691 120.604 119.914 -0.001 0.000 2.735 248 V HA 0.781 4.902 4.120 0.001 0.000 0.310 248 V C -0.565 175.536 176.094 0.012 0.000 1.061 248 V CA -0.673 61.626 62.300 -0.002 0.000 0.913 248 V CB 1.987 33.806 31.823 -0.007 0.000 1.005 248 V HN 0.426 nan 8.190 nan 0.000 0.428 249 V N 3.828 123.749 119.914 0.013 0.000 2.531 249 V HA 0.584 4.704 4.120 0.001 0.000 0.301 249 V C -0.172 175.926 176.094 0.006 0.000 1.034 249 V CA -0.677 61.631 62.300 0.013 0.000 0.865 249 V CB 1.765 33.597 31.823 0.015 0.000 0.995 249 V HN 0.996 nan 8.190 nan 0.000 0.424 250 K N 3.095 123.497 120.400 0.003 0.000 2.270 250 K HA 0.782 5.103 4.320 0.001 0.000 0.255 250 K C -1.021 175.579 176.600 -0.000 0.000 0.936 250 K CA -0.785 55.503 56.287 0.002 0.000 0.809 250 K CB 2.652 35.153 32.500 0.002 0.000 1.131 250 K HN 0.701 nan 8.250 nan 0.000 0.427 251 E N 1.310 121.510 120.200 0.000 0.000 2.287 251 E HA 0.369 4.719 4.350 0.001 0.000 0.274 251 E C 0.137 176.738 176.600 0.001 0.000 0.896 251 E CA 0.250 56.650 56.400 -0.001 0.000 0.788 251 E CB 1.242 30.940 29.700 -0.003 0.000 1.244 251 E HN 0.687 nan 8.360 nan 0.000 0.408 252 G N 3.300 112.100 108.800 0.000 0.000 2.622 252 G HA2 -0.395 3.565 3.960 0.001 0.000 0.307 252 G HA3 -0.395 3.565 3.960 0.001 0.000 0.307 252 G C 0.865 175.765 174.900 0.001 0.000 1.226 252 G CA 0.957 46.057 45.100 0.001 0.000 0.997 252 G HN 1.143 nan 8.290 nan 0.000 0.551 253 T N -1.380 113.175 114.554 0.002 0.000 3.163 253 T HA 0.526 4.877 4.350 0.001 0.000 0.252 253 T C 0.498 175.199 174.700 0.002 0.000 1.056 253 T CA 0.662 62.763 62.100 0.001 0.000 0.947 253 T CB 0.322 69.191 68.868 0.001 0.000 1.016 253 T HN 0.887 nan 8.240 nan 0.000 0.554 254 V N 2.080 121.995 119.914 0.003 0.000 2.394 254 V HA 0.483 4.604 4.120 0.001 0.000 0.282 254 V C -0.011 176.085 176.094 0.003 0.000 1.031 254 V CA -0.562 61.741 62.300 0.005 0.000 0.881 254 V CB 1.431 33.260 31.823 0.009 0.000 0.982 254 V HN 0.365 nan 8.190 nan 0.000 0.451 255 T N 6.180 120.735 114.554 0.001 0.000 2.809 255 T HA 0.538 4.889 4.350 0.001 0.000 0.284 255 T C -0.650 174.047 174.700 -0.005 0.000 0.992 255 T CA -0.292 61.806 62.100 -0.003 0.000 0.957 255 T CB 1.326 70.190 68.868 -0.007 0.000 0.942 255 T HN 0.432 nan 8.240 nan 0.000 0.439 256 L N 3.350 124.574 121.223 0.000 0.000 2.289 256 L HA 0.698 5.038 4.340 0.001 0.000 0.285 256 L C -0.412 176.441 176.870 -0.029 0.000 1.049 256 L CA 0.164 55.002 54.840 -0.003 0.000 0.804 256 L CB 1.353 43.434 42.059 0.036 0.000 1.195 256 L HN 0.543 nan 8.230 nan 0.000 0.428 257 S N 4.660 120.314 115.700 -0.076 0.000 2.552 257 S HA 0.453 4.924 4.470 0.001 0.000 0.314 257 S C -0.788 173.690 174.600 -0.203 0.000 1.099 257 S CA -0.718 57.418 58.200 -0.108 0.000 1.070 257 S CB 1.146 64.285 63.200 -0.102 0.000 0.998 257 S HN 0.564 nan 8.310 nan 0.000 0.474 258 K N 3.270 123.560 120.400 -0.184 0.000 2.293 258 K HA 0.325 4.645 4.320 0.001 0.000 0.267 258 K C -1.002 175.471 176.600 -0.211 0.000 1.010 258 K CA -0.421 55.699 56.287 -0.280 0.000 0.875 258 K CB 0.306 32.705 32.500 -0.168 0.000 1.106 258 K HN 0.589 nan 8.250 nan 0.000 0.450 259 N N 4.098 122.635 118.700 -0.270 0.000 2.456 259 N HA 0.385 5.126 4.740 0.001 0.000 0.288 259 N C -0.984 174.441 175.510 -0.141 0.000 1.059 259 N CA -0.524 52.420 53.050 -0.177 0.000 0.946 259 N CB 1.514 39.889 38.487 -0.185 0.000 1.150 259 N HN 0.370 nan 8.380 nan 0.000 0.479 260 I N 1.096 121.624 120.570 -0.070 0.000 2.447 260 I HA 0.255 4.425 4.170 0.001 0.000 0.287 260 I C 0.270 176.375 176.117 -0.021 0.000 1.023 260 I CA -0.786 60.494 61.300 -0.034 0.000 1.083 260 I CB 1.662 39.662 38.000 -0.000 0.000 1.245 260 I HN 0.557 nan 8.210 nan 0.000 0.434 261 S N 4.458 120.147 115.700 -0.020 0.000 2.624 261 S HA 0.256 4.727 4.470 0.001 0.000 0.263 261 S C 0.996 175.588 174.600 -0.014 0.000 1.287 261 S CA -0.507 57.683 58.200 -0.018 0.000 0.990 261 S CB 1.147 64.341 63.200 -0.010 0.000 0.950 261 S HN 0.630 nan 8.310 nan 0.000 0.561 262 K N 1.103 121.488 120.400 -0.024 0.000 2.113 262 K HA -0.100 4.220 4.320 0.001 0.000 0.208 262 K C 2.262 178.853 176.600 -0.016 0.000 1.047 262 K CA 1.895 58.163 56.287 -0.031 0.000 0.928 262 K CB -0.578 31.901 32.500 -0.036 0.000 0.716 262 K HN 0.704 nan 8.250 nan 0.000 0.446 263 S N -0.810 114.886 115.700 -0.006 0.000 2.522 263 S HA 0.131 4.602 4.470 0.001 0.000 0.227 263 S C 1.480 176.086 174.600 0.010 0.000 0.986 263 S CA 0.378 58.580 58.200 0.002 0.000 0.929 263 S CB 0.178 63.381 63.200 0.005 0.000 0.769 263 S HN 0.518 nan 8.310 nan 0.000 0.529 264 G N 1.251 110.058 108.800 0.012 0.000 2.163 264 G HA2 -0.238 3.722 3.960 0.001 0.000 0.213 264 G HA3 -0.238 3.722 3.960 0.001 0.000 0.213 264 G C -0.231 174.686 174.900 0.028 0.000 0.991 264 G CA -0.039 45.073 45.100 0.020 0.000 0.653 264 G HN 0.599 nan 8.290 nan 0.000 0.518 265 E N 0.689 120.905 120.200 0.027 0.000 2.259 265 E HA 0.486 4.836 4.350 0.001 0.000 0.281 265 E C 0.119 176.738 176.600 0.032 0.000 1.037 265 E CA -0.514 55.912 56.400 0.044 0.000 0.854 265 E CB 0.971 30.699 29.700 0.047 0.000 1.051 265 E HN 0.103 nan 8.360 nan 0.000 0.409 266 V N 4.492 124.442 119.914 0.062 0.000 2.439 266 V HA 0.310 4.431 4.120 0.001 0.000 0.282 266 V C -0.062 176.021 176.094 -0.018 0.000 1.039 266 V CA -0.347 61.950 62.300 -0.005 0.000 0.913 266 V CB 1.275 33.126 31.823 0.047 0.000 0.983 266 V HN 0.785 nan 8.190 nan 0.000 0.460 267 S N 4.131 119.637 115.700 -0.325 0.000 2.568 267 S HA 0.906 5.376 4.470 0.001 0.000 0.293 267 S C -1.070 172.770 174.600 -1.267 0.000 1.089 267 S CA -0.726 56.949 58.200 -0.876 0.000 0.945 267 S CB 2.127 65.032 63.200 -0.493 0.000 1.077 267 S HN 0.403 nan 8.310 nan 0.000 0.485 268 V N 1.870 120.560 119.914 -2.041 0.000 2.876 268 V HA 0.749 4.869 4.120 0.001 0.000 0.312 268 V C -0.621 175.048 176.094 -0.708 0.000 1.085 268 V CA -0.750 60.816 62.300 -1.223 0.000 0.945 268 V CB 1.749 32.767 31.823 -1.342 0.000 1.017 268 V HN 1.132 nan 8.190 nan 0.000 0.428 269 E N 3.374 123.348 120.200 -0.378 0.000 2.429 269 E HA 0.835 5.185 4.350 0.001 0.000 0.276 269 E C -1.719 174.826 176.600 -0.092 0.000 0.953 269 E CA -0.969 55.327 56.400 -0.173 0.000 0.787 269 E CB 3.240 32.850 29.700 -0.151 0.000 1.307 269 E HN 0.511 nan 8.360 nan 0.000 0.458 270 L N 1.279 122.482 121.223 -0.032 0.000 2.445 270 L HA 0.580 4.920 4.340 0.001 0.000 0.262 270 L C -1.697 175.170 176.870 -0.005 0.000 0.974 270 L CA -0.477 54.358 54.840 -0.008 0.000 0.822 270 L CB 2.091 44.164 42.059 0.023 0.000 1.339 270 L HN 0.764 nan 8.230 nan 0.000 0.409 271 N N 1.858 120.555 118.700 -0.006 0.000 2.235 271 N HA 0.319 5.060 4.740 0.001 0.000 0.293 271 N C -2.249 173.261 175.510 0.000 0.000 1.083 271 N CA -0.444 52.604 53.050 -0.003 0.000 0.801 271 N CB 2.257 40.739 38.487 -0.009 0.000 1.559 271 N HN 0.617 nan 8.380 nan 0.000 0.472 272 D N 0.943 121.344 120.400 0.002 0.000 2.629 272 D HA 0.173 4.814 4.640 0.001 0.000 0.250 272 D C 0.798 177.099 176.300 0.001 0.000 1.126 272 D CA -0.289 53.713 54.000 0.003 0.000 0.852 272 D CB 1.764 42.567 40.800 0.005 0.000 1.335 272 D HN 0.591 nan 8.370 nan 0.000 0.518 273 T N 0.383 114.937 114.554 0.000 0.000 3.148 273 T HA 0.009 4.359 4.350 0.001 0.000 0.253 273 T C 0.645 175.345 174.700 0.000 0.000 1.134 273 T CA -0.328 61.772 62.100 -0.000 0.000 1.051 273 T CB -0.124 68.743 68.868 -0.001 0.000 0.959 273 T HN 0.240 nan 8.240 nan 0.000 0.525 274 D N 2.613 123.013 120.400 0.001 0.000 2.487 274 D HA 0.040 4.681 4.640 0.001 0.000 0.243 274 D C 1.180 177.481 176.300 0.001 0.000 1.154 274 D CA 0.333 54.334 54.000 0.001 0.000 0.876 274 D CB 0.947 41.748 40.800 0.002 0.000 1.161 274 D HN 0.395 nan 8.370 nan 0.000 0.478 275 S N 1.389 117.089 115.700 0.000 0.000 2.556 275 S HA 0.066 4.537 4.470 0.001 0.000 0.216 275 S C 0.846 175.446 174.600 -0.000 0.000 0.970 275 S CA -0.583 57.617 58.200 -0.000 0.000 0.912 275 S CB 0.225 63.425 63.200 -0.000 0.000 0.790 275 S HN 0.252 nan 8.310 nan 0.000 0.504 276 S N 1.326 117.026 115.700 -0.000 0.000 2.474 276 S HA 0.626 5.097 4.470 0.001 0.000 0.276 276 S C 1.212 175.812 174.600 -0.001 0.000 1.227 276 S CA -0.093 58.107 58.200 -0.000 0.000 1.050 276 S CB 0.742 63.942 63.200 0.000 0.000 0.939 276 S HN 0.538 nan 8.310 nan 0.000 0.490 277 A N 4.851 127.670 122.820 -0.001 0.000 2.015 277 A HA 0.144 4.465 4.320 0.001 0.000 0.219 277 A C 2.165 179.747 177.584 -0.002 0.000 1.163 277 A CA 1.412 53.448 52.037 -0.002 0.000 0.646 277 A CB -0.752 18.247 19.000 -0.003 0.000 0.806 277 A HN 1.035 nan 8.150 nan 0.000 0.448 278 A N -0.569 122.250 122.820 -0.002 0.000 2.119 278 A HA 0.055 4.375 4.320 0.001 0.000 0.217 278 A C 2.077 179.660 177.584 -0.001 0.000 1.153 278 A CA 2.088 54.124 52.037 -0.002 0.000 0.692 278 A CB -0.557 18.442 19.000 -0.001 0.000 0.799 278 A HN 0.740 nan 8.150 nan 0.000 0.458 279 T N -4.184 110.370 114.554 -0.000 0.000 2.969 279 T HA 0.229 4.580 4.350 0.001 0.000 0.258 279 T C 0.620 175.321 174.700 0.002 0.000 0.962 279 T CA -0.029 62.072 62.100 0.001 0.000 0.903 279 T CB -0.242 68.627 68.868 0.002 0.000 1.177 279 T HN 0.269 nan 8.240 nan 0.000 0.511 280 K N 2.214 122.614 120.400 0.001 0.000 2.447 280 K HA 0.173 4.494 4.320 0.001 0.000 0.281 280 K C -0.819 175.783 176.600 0.003 0.000 1.031 280 K CA -0.188 56.100 56.287 0.002 0.000 1.019 280 K CB 0.358 32.859 32.500 0.001 0.000 0.918 280 K HN -0.063 nan 8.250 nan 0.000 0.476 281 K N 2.552 122.956 120.400 0.006 0.000 2.276 281 K HA 0.152 4.473 4.320 0.001 0.000 0.283 281 K C -0.314 176.293 176.600 0.011 0.000 1.044 281 K CA -0.166 56.127 56.287 0.010 0.000 0.944 281 K CB 1.540 34.050 32.500 0.016 0.000 1.012 281 K HN 0.725 nan 8.250 nan 0.000 0.472 282 T N -1.066 113.495 114.554 0.012 0.000 2.926 282 T HA 0.902 5.252 4.350 0.001 0.000 0.289 282 T C -0.727 173.991 174.700 0.029 0.000 1.054 282 T CA -1.108 61.002 62.100 0.016 0.000 1.015 282 T CB 2.005 70.879 68.868 0.010 0.000 1.167 282 T HN 0.425 nan 8.240 nan 0.000 0.526 283 A N 0.192 123.037 122.820 0.042 0.000 2.572 283 A HA 0.917 5.237 4.320 0.001 0.000 0.295 283 A C -0.686 176.950 177.584 0.087 0.000 1.072 283 A CA -0.794 51.285 52.037 0.070 0.000 0.691 283 A CB 1.308 20.364 19.000 0.094 0.000 1.291 283 A HN 1.549 nan 8.150 nan 0.000 0.404 284 A N 1.120 124.007 122.820 0.111 0.000 2.337 284 A HA 0.727 5.047 4.320 0.001 0.000 0.329 284 A C -0.822 176.901 177.584 0.233 0.000 1.146 284 A CA -0.430 51.686 52.037 0.131 0.000 0.800 284 A CB 0.845 19.889 19.000 0.074 0.000 1.220 284 A HN 1.295 nan 8.150 nan 0.000 0.472 285 W N 3.826 125.131 121.300 0.008 0.000 2.532 285 W HA 0.385 5.045 4.660 0.001 0.000 0.321 285 W C -1.176 175.350 176.519 0.012 0.000 1.037 285 W CA -0.687 56.662 57.345 0.006 0.000 1.220 285 W CB 1.444 30.889 29.460 -0.025 0.000 1.361 285 W HN 0.705 nan 8.180 nan 0.000 0.468 286 N N 3.837 122.125 118.700 -0.686 0.000 2.609 286 N HA 0.037 4.777 4.740 0.001 0.000 0.234 286 N C 0.508 175.378 175.510 -1.066 0.000 1.001 286 N CA 0.196 52.870 53.050 -0.628 0.000 0.926 286 N CB 1.705 39.980 38.487 -0.355 0.000 1.130 286 N HN 0.446 nan 8.380 nan 0.000 0.510 287 S N 2.061 117.270 115.700 -0.819 0.000 2.399 287 S HA -0.057 4.414 4.470 0.001 0.000 0.231 287 S C 1.737 176.174 174.600 -0.271 0.000 1.022 287 S CA 1.648 59.557 58.200 -0.484 0.000 0.983 287 S CB -0.160 63.039 63.200 -0.001 0.000 0.803 287 S HN 0.733 nan 8.310 nan 0.000 0.480 288 G N 0.233 108.903 108.800 -0.217 0.000 2.448 288 G HA2 -0.141 3.820 3.960 0.001 0.000 0.219 288 G HA3 -0.141 3.820 3.960 0.001 0.000 0.219 288 G C 1.341 176.165 174.900 -0.127 0.000 1.127 288 G CA 1.509 46.534 45.100 -0.125 0.000 0.766 288 G HN 0.669 nan 8.290 nan 0.000 0.552 289 T N -3.846 110.588 114.554 -0.199 0.000 3.040 289 T HA 0.392 4.743 4.350 0.001 0.000 0.266 289 T C 1.027 175.622 174.700 -0.176 0.000 1.005 289 T CA 0.826 62.836 62.100 -0.151 0.000 0.906 289 T CB 0.236 69.027 68.868 -0.129 0.000 1.082 289 T HN 0.261 nan 8.240 nan 0.000 0.531 290 S N 1.066 116.580 115.700 -0.311 0.000 3.559 290 S HA -0.145 4.326 4.470 0.001 0.000 0.369 290 S C -0.078 174.404 174.600 -0.198 0.000 0.987 290 S CA 0.921 58.958 58.200 -0.271 0.000 1.187 290 S CB -1.759 61.515 63.200 0.123 0.000 0.914 290 S HN 0.834 nan 8.310 nan 0.000 0.480 291 T N 2.036 116.283 114.554 -0.511 0.000 2.848 291 T HA 0.576 4.927 4.350 0.001 0.000 0.285 291 T C -0.607 174.118 174.700 0.042 0.000 0.995 291 T CA -0.535 61.531 62.100 -0.057 0.000 0.970 291 T CB 1.536 70.378 68.868 -0.044 0.000 0.976 291 T HN 0.327 nan 8.240 nan 0.000 0.441 292 L N 3.593 125.082 121.223 0.445 0.000 2.275 292 L HA 0.576 4.917 4.340 0.001 0.000 0.288 292 L C -0.172 176.866 176.870 0.281 0.000 1.046 292 L CA 0.191 55.308 54.840 0.462 0.000 0.805 292 L CB 1.123 43.511 42.059 0.549 0.000 1.193 292 L HN 0.603 nan 8.230 nan 0.000 0.426 293 T N 6.382 121.059 114.554 0.205 0.000 2.771 293 T HA 0.559 4.909 4.350 0.001 0.000 0.281 293 T C -0.010 174.758 174.700 0.113 0.000 0.982 293 T CA -0.190 62.008 62.100 0.165 0.000 0.978 293 T CB 0.647 69.588 68.868 0.122 0.000 0.930 293 T HN 0.376 nan 8.240 nan 0.000 0.447 294 I N 2.535 123.167 120.570 0.104 0.000 2.437 294 I HA 0.398 4.569 4.170 0.001 0.000 0.298 294 I C 0.435 176.555 176.117 0.005 0.000 0.984 294 I CA -0.535 60.803 61.300 0.064 0.000 1.214 294 I CB 1.667 39.713 38.000 0.077 0.000 1.365 294 I HN 0.466 nan 8.210 nan 0.000 0.469 295 T N 5.136 119.686 114.554 -0.007 0.000 2.863 295 T HA 0.607 4.957 4.350 0.001 0.000 0.285 295 T C -0.689 174.001 174.700 -0.017 0.000 1.009 295 T CA -0.448 61.630 62.100 -0.038 0.000 0.989 295 T CB 2.058 70.899 68.868 -0.045 0.000 1.004 295 T HN 0.223 nan 8.240 nan 0.000 0.455 296 V N 3.694 123.595 119.914 -0.022 0.000 2.623 296 V HA 0.498 4.618 4.120 0.001 0.000 0.304 296 V C 0.485 176.569 176.094 -0.016 0.000 1.054 296 V CA -1.019 61.274 62.300 -0.011 0.000 0.882 296 V CB 1.557 33.378 31.823 -0.002 0.000 1.002 296 V HN 1.125 nan 8.190 nan 0.000 0.424 297 N N 3.187 121.879 118.700 -0.013 0.000 2.740 297 N HA -0.233 4.508 4.740 0.001 0.000 0.248 297 N C 0.513 176.012 175.510 -0.019 0.000 1.062 297 N CA 0.547 53.590 53.050 -0.012 0.000 0.704 297 N CB -0.312 38.169 38.487 -0.009 0.000 0.968 297 N HN 0.971 nan 8.380 nan 0.000 0.547 298 S N -2.178 113.508 115.700 -0.024 0.000 3.382 298 S HA -0.194 4.277 4.470 0.001 0.000 0.293 298 S C -0.478 174.094 174.600 -0.047 0.000 1.262 298 S CA 1.123 59.304 58.200 -0.032 0.000 0.969 298 S CB -0.521 62.665 63.200 -0.023 0.000 1.136 298 S HN 0.507 nan 8.310 nan 0.000 0.635 299 K N 1.267 121.633 120.400 -0.055 0.000 2.345 299 K HA 0.356 4.677 4.320 0.001 0.000 0.255 299 K C -0.185 176.337 176.600 -0.129 0.000 0.934 299 K CA -0.664 55.574 56.287 -0.082 0.000 0.801 299 K CB 1.486 33.955 32.500 -0.051 0.000 1.137 299 K HN 0.167 nan 8.250 nan 0.000 0.424 300 K N 1.256 121.510 120.400 -0.244 0.000 2.451 300 K HA -0.018 4.303 4.320 0.001 0.000 0.280 300 K C 1.173 177.573 176.600 -0.333 0.000 1.020 300 K CA 0.395 56.417 56.287 -0.441 0.000 1.008 300 K CB 0.501 32.417 32.500 -0.972 0.000 0.917 300 K HN 0.710 nan 8.250 nan 0.000 0.478 301 T N 0.191 114.683 114.554 -0.104 0.000 3.056 301 T HA 0.134 4.485 4.350 0.001 0.000 0.243 301 T C 0.120 174.994 174.700 0.290 0.000 0.995 301 T CA -0.043 62.111 62.100 0.091 0.000 1.091 301 T CB 0.366 69.265 68.868 0.051 0.000 0.990 301 T HN 0.413 nan 8.240 nan 0.000 0.464 302 K N 0.715 121.292 120.400 0.295 0.000 2.532 302 K HA 0.587 4.908 4.320 0.001 0.000 0.265 302 K C -2.292 174.494 176.600 0.310 0.000 0.948 302 K CA -0.830 55.627 56.287 0.283 0.000 0.842 302 K CB 2.130 34.712 32.500 0.137 0.000 1.392 302 K HN -0.065 nan 8.250 nan 0.000 0.436 303 D N 1.810 122.331 120.400 0.201 0.000 2.256 303 D HA 0.356 4.996 4.640 0.001 0.000 0.240 303 D C -0.902 175.453 176.300 0.092 0.000 1.062 303 D CA -0.307 53.787 54.000 0.157 0.000 0.832 303 D CB 1.140 41.983 40.800 0.071 0.000 1.135 303 D HN 0.243 nan 8.370 nan 0.000 0.484 304 L N 2.405 123.713 121.223 0.141 0.000 2.280 304 L HA 0.437 4.777 4.340 0.001 0.000 0.287 304 L C -0.513 176.426 176.870 0.115 0.000 1.023 304 L CA -0.963 53.922 54.840 0.075 0.000 0.819 304 L CB 1.574 43.718 42.059 0.142 0.000 1.212 304 L HN -0.003 nan 8.230 nan 0.000 0.420 305 V N 3.715 123.604 119.914 -0.042 0.000 2.394 305 V HA 0.332 4.452 4.120 0.001 0.000 0.282 305 V C -0.405 175.618 176.094 -0.119 0.000 1.031 305 V CA -0.335 61.986 62.300 0.035 0.000 0.881 305 V CB 1.419 33.247 31.823 0.009 0.000 0.982 305 V HN 0.363 nan 8.190 nan 0.000 0.451 306 F N 3.515 123.565 119.950 0.167 0.000 2.303 306 F HA 0.414 4.942 4.527 0.001 0.000 0.368 306 F C 1.062 176.940 175.800 0.129 0.000 1.105 306 F CA -0.506 57.599 58.000 0.173 0.000 1.153 306 F CB 1.228 40.383 39.000 0.260 0.000 1.362 306 F HN 0.588 nan 8.300 nan 0.000 0.511 307 T N -1.673 112.964 114.554 0.138 0.000 2.847 307 T HA 0.196 4.546 4.350 0.001 0.000 0.279 307 T C 1.333 176.094 174.700 0.102 0.000 0.984 307 T CA -0.138 62.020 62.100 0.097 0.000 0.988 307 T CB 1.377 70.270 68.868 0.041 0.000 1.040 307 T HN 0.482 nan 8.240 nan 0.000 0.528 308 S N -0.042 115.701 115.700 0.072 0.000 2.515 308 S HA -0.027 4.443 4.470 0.001 0.000 0.231 308 S C 1.711 176.339 174.600 0.047 0.000 0.987 308 S CA 0.416 58.654 58.200 0.062 0.000 0.936 308 S CB -0.650 62.578 63.200 0.046 0.000 0.766 308 S HN 0.625 nan 8.310 nan 0.000 0.528 309 S N 2.301 118.024 115.700 0.039 0.000 2.631 309 S HA 0.193 4.664 4.470 0.001 0.000 0.217 309 S C 0.152 174.767 174.600 0.024 0.000 0.958 309 S CA -0.225 57.990 58.200 0.025 0.000 0.920 309 S CB -0.458 62.752 63.200 0.017 0.000 0.776 309 S HN 0.597 nan 8.310 nan 0.000 0.517 310 N N 2.300 121.027 118.700 0.045 0.000 2.740 310 N HA -0.126 4.615 4.740 0.001 0.000 0.248 310 N C -0.087 175.443 175.510 0.034 0.000 1.062 310 N CA 1.391 54.471 53.050 0.049 0.000 0.704 310 N CB -1.758 36.739 38.487 0.016 0.000 0.968 310 N HN 0.687 nan 8.380 nan 0.000 0.547 311 T N -2.599 111.981 114.554 0.042 0.000 2.940 311 T HA 0.839 5.190 4.350 0.001 0.000 0.288 311 T C 0.303 174.998 174.700 -0.008 0.000 1.045 311 T CA -0.836 61.287 62.100 0.039 0.000 1.018 311 T CB 2.409 71.291 68.868 0.024 0.000 1.151 311 T HN 0.130 nan 8.240 nan 0.000 0.529 312 I N 1.776 122.320 120.570 -0.043 0.000 2.465 312 I HA 0.496 4.666 4.170 0.001 0.000 0.291 312 I C 0.235 176.252 176.117 -0.166 0.000 1.014 312 I CA -0.838 60.308 61.300 -0.257 0.000 1.093 312 I CB 2.424 40.200 38.000 -0.372 0.000 1.267 312 I HN 0.992 nan 8.210 nan 0.000 0.431 313 T N 2.843 117.290 114.554 -0.178 0.000 2.912 313 T HA 0.733 5.084 4.350 0.001 0.000 0.288 313 T C -0.886 173.748 174.700 -0.109 0.000 1.030 313 T CA -0.821 61.215 62.100 -0.107 0.000 1.020 313 T CB 2.249 71.076 68.868 -0.068 0.000 1.056 313 T HN 0.327 nan 8.240 nan 0.000 0.480 314 V N 1.649 121.518 119.914 -0.075 0.000 2.656 314 V HA 0.717 4.837 4.120 0.001 0.000 0.307 314 V C -1.272 174.795 176.094 -0.045 0.000 1.051 314 V CA -0.538 61.731 62.300 -0.052 0.000 0.893 314 V CB 1.751 33.547 31.823 -0.045 0.000 0.999 314 V HN 1.156 nan 8.190 nan 0.000 0.426 315 Q N 3.917 123.691 119.800 -0.044 0.000 2.289 315 Q HA 0.482 4.823 4.340 0.001 0.000 0.270 315 Q C -1.535 174.418 176.000 -0.079 0.000 1.038 315 Q CA -0.819 54.939 55.803 -0.075 0.000 0.812 315 Q CB 2.232 30.901 28.738 -0.115 0.000 1.300 315 Q HN 0.737 nan 8.270 nan 0.000 0.427 316 Q N 1.829 121.589 119.800 -0.066 0.000 2.260 316 Q HA 0.289 4.629 4.340 0.001 0.000 0.242 316 Q C -0.946 174.999 176.000 -0.093 0.000 0.932 316 Q CA 0.022 55.819 55.803 -0.011 0.000 0.891 316 Q CB 0.744 29.491 28.738 0.016 0.000 1.222 316 Q HN 0.546 nan 8.270 nan 0.000 0.453 317 Y N 0.666 120.968 120.300 0.003 0.000 2.326 317 Y HA 0.046 4.597 4.550 0.001 0.000 0.324 317 Y C 0.860 176.761 175.900 0.002 0.000 1.291 317 Y CA -0.599 57.503 58.100 0.003 0.000 1.348 317 Y CB 0.692 39.156 38.460 0.005 0.000 1.294 317 Y HN 0.592 nan 8.280 nan 0.000 0.525 318 D N -1.029 119.470 120.400 0.165 0.000 2.363 318 D HA -0.015 4.625 4.640 0.001 0.000 0.240 318 D C 0.703 177.059 176.300 0.095 0.000 1.236 318 D CA -0.124 53.934 54.000 0.097 0.000 0.927 318 D CB 0.522 41.362 40.800 0.067 0.000 1.150 318 D HN 0.433 nan 8.370 nan 0.000 0.458 319 S N -0.698 115.036 115.700 0.056 0.000 2.442 319 S HA -0.175 4.296 4.470 0.001 0.000 0.236 319 S C 1.512 176.131 174.600 0.033 0.000 1.007 319 S CA 0.637 58.861 58.200 0.040 0.000 0.965 319 S CB -0.541 62.674 63.200 0.026 0.000 0.773 319 S HN 0.609 nan 8.310 nan 0.000 0.504 320 N N 0.894 119.618 118.700 0.039 0.000 2.331 320 N HA -0.073 4.668 4.740 0.001 0.000 0.180 320 N C 1.153 176.676 175.510 0.021 0.000 1.019 320 N CA 0.850 53.917 53.050 0.028 0.000 0.881 320 N CB -0.010 38.497 38.487 0.033 0.000 0.972 320 N HN 0.482 nan 8.380 nan 0.000 0.435 321 G N 0.181 109.007 108.800 0.044 0.000 2.149 321 G HA2 -0.253 3.708 3.960 0.001 0.000 0.235 321 G HA3 -0.253 3.708 3.960 0.001 0.000 0.235 321 G C 0.651 175.547 174.900 -0.007 0.000 1.018 321 G CA 1.029 46.114 45.100 -0.024 0.000 0.728 321 G HN 0.550 nan 8.290 nan 0.000 0.508 322 T N -4.416 110.222 114.554 0.139 0.000 2.980 322 T HA 0.567 4.918 4.350 0.001 0.000 0.252 322 T C 0.775 175.614 174.700 0.232 0.000 0.962 322 T CA 1.023 63.216 62.100 0.154 0.000 0.932 322 T CB 0.858 69.769 68.868 0.071 0.000 1.188 322 T HN 0.598 nan 8.240 nan 0.000 0.500 323 S N 1.127 116.950 115.700 0.205 0.000 2.513 323 S HA 0.706 5.176 4.470 0.001 0.000 0.299 323 S C -0.501 174.089 174.600 -0.017 0.000 1.087 323 S CA -0.806 57.445 58.200 0.085 0.000 1.012 323 S CB 1.594 64.814 63.200 0.033 0.000 1.044 323 S HN 0.339 nan 8.310 nan 0.000 0.485 324 L N 2.506 123.593 121.223 -0.226 0.000 2.439 324 L HA 0.300 4.641 4.340 0.001 0.000 0.269 324 L C 0.722 177.498 176.870 -0.156 0.000 1.179 324 L CA 0.088 54.711 54.840 -0.361 0.000 0.828 324 L CB 0.319 42.138 42.059 -0.399 0.000 1.106 324 L HN 0.606 nan 8.230 nan 0.000 0.467 325 E N 0.704 120.828 120.200 -0.128 0.000 2.232 325 E HA 0.518 4.869 4.350 0.001 0.000 0.264 325 E C 0.410 176.970 176.600 -0.066 0.000 0.973 325 E CA -0.141 56.219 56.400 -0.067 0.000 0.849 325 E CB 1.596 31.275 29.700 -0.036 0.000 1.198 325 E HN 0.744 nan 8.360 nan 0.000 0.407 326 G N 1.396 110.169 108.800 -0.044 0.000 2.596 326 G HA2 -0.286 3.675 3.960 0.001 0.000 0.295 326 G HA3 -0.286 3.675 3.960 0.001 0.000 0.295 326 G C -0.263 174.609 174.900 -0.046 0.000 1.240 326 G CA 0.141 45.218 45.100 -0.038 0.000 0.985 326 G HN 0.508 nan 8.290 nan 0.000 0.555 327 S N -0.474 115.201 115.700 -0.043 0.000 2.570 327 S HA 0.773 5.243 4.470 0.001 0.000 0.286 327 S C 0.418 174.989 174.600 -0.048 0.000 1.099 327 S CA 0.203 58.377 58.200 -0.044 0.000 0.913 327 S CB 1.841 65.022 63.200 -0.032 0.000 1.085 327 S HN 1.872 nan 8.310 nan 0.000 0.480 328 A N 1.460 124.250 122.820 -0.050 0.000 2.462 328 A HA 0.565 4.885 4.320 0.001 0.000 0.243 328 A C -0.409 177.152 177.584 -0.039 0.000 1.076 328 A CA -0.214 51.793 52.037 -0.050 0.000 0.773 328 A CB -0.004 18.966 19.000 -0.050 0.000 1.010 328 A HN 0.610 nan 8.150 nan 0.000 0.493 329 V N 2.791 122.681 119.914 -0.040 0.000 2.448 329 V HA 0.252 4.373 4.120 0.001 0.000 0.295 329 V C 0.329 176.401 176.094 -0.036 0.000 1.025 329 V CA -0.621 61.659 62.300 -0.033 0.000 0.859 329 V CB 1.489 33.293 31.823 -0.031 0.000 0.988 329 V HN 1.032 nan 8.190 nan 0.000 0.431 330 E N 4.402 124.587 120.200 -0.025 0.000 2.324 330 E HA 0.261 4.612 4.350 0.001 0.000 0.271 330 E C -0.469 176.122 176.600 -0.014 0.000 1.028 330 E CA -0.355 56.034 56.400 -0.018 0.000 0.890 330 E CB 0.675 30.373 29.700 -0.002 0.000 1.004 330 E HN 0.573 nan 8.360 nan 0.000 0.431 331 I N 4.167 124.721 120.570 -0.026 0.000 2.588 331 I HA -0.050 4.121 4.170 0.001 0.000 0.283 331 I C 1.552 177.699 176.117 0.049 0.000 1.119 331 I CA 0.418 61.691 61.300 -0.045 0.000 1.419 331 I CB 1.039 38.953 38.000 -0.143 0.000 1.394 331 I HN 0.720 nan 8.210 nan 0.000 0.562 332 T N 2.147 116.719 114.554 0.031 0.000 2.975 332 T HA 0.213 4.563 4.350 0.001 0.000 0.257 332 T C 0.206 175.005 174.700 0.165 0.000 1.003 332 T CA -0.262 61.911 62.100 0.122 0.000 0.932 332 T CB 0.269 69.173 68.868 0.060 0.000 1.087 332 T HN 0.654 nan 8.240 nan 0.000 0.512 333 K N 0.062 120.449 120.400 -0.021 0.000 2.551 333 K HA 0.532 4.853 4.320 0.001 0.000 0.269 333 K C -0.015 176.426 176.600 -0.265 0.000 0.949 333 K CA -0.985 55.279 56.287 -0.039 0.000 0.849 333 K CB 1.744 34.246 32.500 0.003 0.000 1.411 333 K HN -0.113 nan 8.250 nan 0.000 0.432 334 L N 1.515 122.626 121.223 -0.187 0.000 2.081 334 L HA -0.182 4.158 4.340 0.001 0.000 0.212 334 L C 1.442 178.223 176.870 -0.148 0.000 1.080 334 L CA 2.105 56.818 54.840 -0.211 0.000 0.754 334 L CB -0.567 41.465 42.059 -0.045 0.000 0.893 334 L HN 0.797 nan 8.230 nan 0.000 0.433 335 D N -0.458 119.889 120.400 -0.089 0.000 2.221 335 D HA -0.184 4.456 4.640 0.001 0.000 0.204 335 D C 2.070 178.324 176.300 -0.076 0.000 0.982 335 D CA 1.158 55.121 54.000 -0.062 0.000 0.857 335 D CB 0.098 40.877 40.800 -0.036 0.000 0.934 335 D HN 0.567 nan 8.370 nan 0.000 0.475 336 E N -0.177 119.958 120.200 -0.109 0.000 2.158 336 E HA -0.033 4.318 4.350 0.001 0.000 0.191 336 E C 2.293 178.824 176.600 -0.115 0.000 0.982 336 E CA 0.236 56.574 56.400 -0.103 0.000 0.823 336 E CB 0.162 29.796 29.700 -0.109 0.000 0.766 336 E HN 0.321 nan 8.360 nan 0.000 0.468 337 I N 1.429 121.897 120.570 -0.170 0.000 2.179 337 I HA -0.291 3.880 4.170 0.001 0.000 0.242 337 I C 2.213 178.289 176.117 -0.070 0.000 1.088 337 I CA 1.254 62.473 61.300 -0.134 0.000 1.357 337 I CB -0.296 37.597 38.000 -0.177 0.000 1.051 337 I HN 0.008 nan 8.210 nan 0.000 0.409 338 K N 0.789 121.149 120.400 -0.067 0.000 2.032 338 K HA -0.182 4.138 4.320 0.001 0.000 0.209 338 K C 1.936 178.520 176.600 -0.026 0.000 1.048 338 K CA 1.634 57.899 56.287 -0.036 0.000 0.927 338 K CB -0.342 32.139 32.500 -0.032 0.000 0.712 338 K HN 0.275 nan 8.250 nan 0.000 0.441 339 N N 1.053 119.733 118.700 -0.033 0.000 2.104 339 N HA -0.158 4.583 4.740 0.001 0.000 0.190 339 N C 1.665 177.167 175.510 -0.013 0.000 1.024 339 N CA 1.463 54.500 53.050 -0.022 0.000 0.853 339 N CB -0.408 38.064 38.487 -0.026 0.000 1.008 339 N HN 0.221 nan 8.380 nan 0.000 0.424 340 A N 0.458 123.267 122.820 -0.018 0.000 2.070 340 A HA -0.006 4.315 4.320 0.001 0.000 0.220 340 A C 2.050 179.643 177.584 0.014 0.000 1.159 340 A CA 0.770 52.807 52.037 -0.001 0.000 0.656 340 A CB -0.432 18.564 19.000 -0.006 0.000 0.800 340 A HN 0.253 nan 8.150 nan 0.000 0.453 341 L N -1.203 120.025 121.223 0.008 0.000 2.567 341 L HA 0.088 4.428 4.340 0.001 0.000 0.225 341 L C 0.951 177.828 176.870 0.011 0.000 1.119 341 L CA -0.009 54.841 54.840 0.015 0.000 0.871 341 L CB -0.173 41.894 42.059 0.012 0.000 1.036 341 L HN 0.225 nan 8.230 nan 0.000 0.459 342 K N 0.000 120.404 120.400 0.006 0.000 2.780 342 K HA 0.000 4.321 4.320 0.001 0.000 0.191 342 K CA 0.000 56.290 56.287 0.005 0.000 0.838 342 K CB 0.000 32.501 32.500 0.001 0.000 1.064 342 K HN 0.000 nan 8.250 nan 0.000 0.543