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 1m54_1_F DATA FIRST_RESID 45 DATA SEQUENCE RPDAPSRCTW QLGRPASESP HHHTAPAKSP KILPDILKKI GDTPMVRINK DATA SEQUENCE IGKKFGLKCE LLAKCEFFNA GGSVKDRISL RMIEDAERDG TLKPGDTIIE DATA SEQUENCE PTSGNTGIGL ALAAAVRGYR CIIVMPEKMS SEKVDVLRAL GAEIVRTXXX DATA SEQUENCE XXXXXXESHV GVAWRLKNEI PNSHILDQYR NASNPLAHYD TTADEILQQC DATA SEQUENCE DGKLDMLVAS VGTGGTITGI ARKLKEKCPG CRIIGVDPEG SILAEPEELN DATA SEQUENCE QTEQTTYEVE GIGYDFIPTV LDRTVVDKWF KSNDEEAFTF ARMLIAQEGL DATA SEQUENCE LCGGSAGSTV AVAVKAAQEL QEGQRCVVIL PDSVRNYMTK FLSDRWMLQK DATA SEQUENCE GFL 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 45 R HA 0.000 nan 4.340 nan 0.000 0.208 45 R C 0.000 176.321 176.300 0.034 0.000 0.893 45 R CA 0.000 56.161 56.100 0.101 0.000 0.921 45 R CB 0.000 30.318 30.300 0.029 0.000 0.687 46 P HA -0.031 nan 4.420 nan 0.000 0.535 46 P C -1.596 175.763 177.300 0.099 0.000 0.606 46 P CA 0.570 63.669 63.100 -0.001 0.000 2.509 46 P CB -0.195 31.334 31.700 -0.285 0.000 1.141 47 D N -1.978 118.519 120.400 0.161 0.000 10.830 47 D HA 0.188 4.828 4.640 -0.000 0.000 0.342 47 D C 0.849 177.208 176.300 0.098 0.000 3.116 47 D CA 2.219 56.330 54.000 0.186 0.000 2.688 47 D CB -1.074 39.927 40.800 0.336 0.000 1.183 47 D HN 0.454 nan 8.370 nan 0.000 0.934 48 A N 0.096 122.969 122.820 0.088 0.000 3.085 48 A HA 0.059 4.379 4.320 -0.000 0.000 0.210 48 A C -2.028 175.585 177.584 0.048 0.000 2.073 48 A CA 0.098 52.164 52.037 0.049 0.000 1.666 48 A CB -1.523 17.476 19.000 -0.001 0.000 0.522 48 A HN 0.488 nan 8.150 nan 0.000 0.497 49 P HA 0.591 nan 4.420 nan 0.000 0.271 49 P C -0.309 177.030 177.300 0.065 0.000 1.244 49 P CA 0.389 63.517 63.100 0.047 0.000 0.793 49 P CB 0.868 32.590 31.700 0.038 0.000 0.984 50 S N -0.338 115.399 115.700 0.062 0.000 2.584 50 S HA 0.229 4.699 4.470 -0.000 0.000 0.282 50 S C -0.444 174.197 174.600 0.069 0.000 1.138 50 S CA -0.633 57.611 58.200 0.073 0.000 0.987 50 S CB 0.510 63.759 63.200 0.083 0.000 1.137 50 S HN 0.331 nan 8.310 nan 0.000 0.457 51 R N 0.755 121.297 120.500 0.071 0.000 2.633 51 R HA 0.324 4.663 4.340 -0.000 0.000 0.348 51 R C 0.111 176.456 176.300 0.076 0.000 1.100 51 R CA -0.203 55.935 56.100 0.063 0.000 1.068 51 R CB 0.234 30.566 30.300 0.052 0.000 1.351 51 R HN 0.447 nan 8.270 nan 0.000 0.575 52 C N 0.585 119.945 119.300 0.100 0.000 2.355 52 C HA 0.374 4.834 4.460 -0.000 0.000 0.332 52 C C 2.142 177.214 174.990 0.137 0.000 1.255 52 C CA -0.278 58.820 59.018 0.133 0.000 1.792 52 C CB 1.311 29.154 27.740 0.172 0.000 2.300 52 C HN 0.686 nan 8.230 nan 0.000 0.515 53 T N 2.493 117.124 114.554 0.128 0.000 3.067 53 T HA -0.022 4.328 4.350 -0.000 0.000 0.261 53 T C 0.536 175.310 174.700 0.123 0.000 1.110 53 T CA -0.109 62.048 62.100 0.094 0.000 1.113 53 T CB -0.309 68.587 68.868 0.047 0.000 0.917 53 T HN 0.824 nan 8.240 nan 0.000 0.499 54 W N 3.255 124.580 121.300 0.041 0.000 2.549 54 W HA 0.128 4.787 4.660 -0.000 0.000 0.343 54 W C -0.014 176.520 176.519 0.025 0.000 1.278 54 W CA 0.119 57.483 57.345 0.031 0.000 1.277 54 W CB -0.075 29.389 29.460 0.007 0.000 1.249 54 W HN 0.434 nan 8.180 nan 0.000 0.572 55 Q N 6.958 126.243 119.800 -0.857 0.000 2.263 55 Q HA 0.237 4.577 4.340 -0.000 0.000 0.266 55 Q C -1.460 173.965 176.000 -0.958 0.000 1.002 55 Q CA -1.207 54.099 55.803 -0.829 0.000 0.790 55 Q CB 1.185 29.722 28.738 -0.335 0.000 1.272 55 Q HN 0.478 nan 8.270 nan 0.000 0.435 56 L N 4.047 124.671 121.223 -0.999 0.000 2.601 56 L HA 0.307 4.646 4.340 -0.000 0.000 0.277 56 L C 0.857 177.558 176.870 -0.281 0.000 1.219 56 L CA 2.707 57.217 54.840 -0.549 0.000 0.915 56 L CB 0.143 42.073 42.059 -0.214 0.000 1.160 56 L HN 0.934 nan 8.230 nan 0.000 0.494 57 G N 4.361 113.036 108.800 -0.209 0.000 2.327 57 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.159 57 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.159 57 G C 0.114 174.940 174.900 -0.123 0.000 1.056 57 G CA -0.470 44.562 45.100 -0.114 0.000 0.751 57 G HN 0.619 nan 8.290 nan 0.000 0.488 58 R N 0.240 120.650 120.500 -0.150 0.000 2.439 58 R HA 0.410 4.750 4.340 -0.000 0.000 0.310 58 R C -2.560 173.728 176.300 -0.019 0.000 0.955 58 R CA -1.704 54.330 56.100 -0.111 0.000 0.853 58 R CB 1.791 31.977 30.300 -0.191 0.000 1.171 58 R HN 0.070 nan 8.270 nan 0.000 0.449 59 P HA -0.082 nan 4.420 nan 0.000 0.261 59 P C 0.372 177.720 177.300 0.080 0.000 1.173 59 P CA 0.366 63.489 63.100 0.038 0.000 0.760 59 P CB 0.726 32.441 31.700 0.025 0.000 0.783 60 A N 3.231 126.113 122.820 0.103 0.000 1.986 60 A HA -0.231 4.089 4.320 -0.000 0.000 0.220 60 A C 2.451 180.123 177.584 0.145 0.000 1.171 60 A CA 2.164 54.288 52.037 0.145 0.000 0.640 60 A CB -1.330 17.721 19.000 0.084 0.000 0.811 60 A HN 0.554 nan 8.150 nan 0.000 0.451 61 S N 0.050 115.807 115.700 0.095 0.000 2.393 61 S HA -0.228 4.242 4.470 -0.000 0.000 0.235 61 S C 0.794 175.444 174.600 0.083 0.000 1.061 61 S CA 1.691 59.939 58.200 0.080 0.000 1.129 61 S CB -0.496 62.733 63.200 0.049 0.000 1.011 61 S HN 0.714 nan 8.310 nan 0.000 0.436 62 E N 1.435 121.677 120.200 0.070 0.000 2.081 62 E HA 0.359 4.709 4.350 -0.000 0.000 0.270 62 E C -0.549 176.105 176.600 0.089 0.000 1.180 62 E CA -0.097 56.334 56.400 0.052 0.000 0.926 62 E CB 0.583 30.299 29.700 0.028 0.000 1.035 62 E HN 0.232 nan 8.360 nan 0.000 0.418 63 S N 3.480 119.215 115.700 0.057 0.000 2.635 63 S HA 0.130 4.599 4.470 -0.000 0.000 0.327 63 S C -2.412 172.106 174.600 -0.137 0.000 0.917 63 S CA -1.024 57.197 58.200 0.035 0.000 0.827 63 S CB 0.701 64.088 63.200 0.312 0.000 1.065 63 S HN 0.165 nan 8.310 nan 0.000 0.474 64 P HA 0.052 nan 4.420 nan 0.000 0.226 64 P C -0.183 176.802 177.300 -0.524 0.000 1.153 64 P CA 0.715 63.564 63.100 -0.419 0.000 0.777 64 P CB -0.136 31.270 31.700 -0.491 0.000 0.794 65 H N 0.458 119.311 119.070 -0.362 0.000 3.046 65 H HA -0.001 4.554 4.556 -0.000 0.000 0.303 65 H C 0.702 175.577 175.328 -0.755 0.000 1.002 65 H CA 0.299 55.996 56.048 -0.584 0.000 1.460 65 H CB -0.289 29.092 29.762 -0.634 0.000 1.493 65 H HN 0.243 nan 8.280 nan 0.000 0.559 66 H N 4.738 123.723 119.070 -0.142 0.000 3.460 66 H HA -0.017 4.539 4.556 -0.000 0.000 0.238 66 H C 0.426 175.736 175.328 -0.031 0.000 1.752 66 H CA -0.020 55.984 56.048 -0.073 0.000 1.503 66 H CB -0.681 29.072 29.762 -0.015 0.000 1.830 66 H HN 0.485 nan 8.280 nan 0.000 0.614 67 H N 1.198 120.364 119.070 0.159 0.000 2.848 67 H HA 0.078 4.634 4.556 -0.001 0.000 0.341 67 H C 0.583 175.972 175.328 0.101 0.000 1.060 67 H CA 0.404 56.532 56.048 0.134 0.000 1.444 67 H CB 0.740 30.585 29.762 0.139 0.000 1.446 67 H HN 0.299 nan 8.280 nan 0.000 0.583 68 T N 1.841 116.520 114.554 0.209 0.000 2.863 68 T HA 0.572 4.921 4.350 -0.000 0.000 0.285 68 T C 0.057 174.796 174.700 0.065 0.000 1.009 68 T CA -0.629 61.538 62.100 0.112 0.000 0.989 68 T CB 1.747 70.661 68.868 0.077 0.000 1.004 68 T HN 0.737 nan 8.240 nan 0.000 0.455 69 A N 3.750 126.593 122.820 0.038 0.000 2.271 69 A HA 0.810 5.129 4.320 -0.000 0.000 0.288 69 A C -2.375 175.208 177.584 -0.002 0.000 1.094 69 A CA -1.410 50.631 52.037 0.006 0.000 0.828 69 A CB -0.297 18.705 19.000 0.005 0.000 1.091 69 A HN 0.559 nan 8.150 nan 0.000 0.493 70 P HA 0.501 nan 4.420 nan 0.000 0.274 70 P C -0.577 176.716 177.300 -0.012 0.000 1.256 70 P CA 0.074 63.164 63.100 -0.017 0.000 0.795 70 P CB 0.887 32.570 31.700 -0.029 0.000 1.038 71 A N 0.650 123.464 122.820 -0.011 0.000 2.430 71 A HA 0.711 5.031 4.320 -0.000 0.000 0.300 71 A C -1.055 176.521 177.584 -0.014 0.000 1.124 71 A CA -0.608 51.424 52.037 -0.010 0.000 0.766 71 A CB 1.222 20.219 19.000 -0.006 0.000 1.328 71 A HN 0.408 nan 8.150 nan 0.000 0.424 72 K N 0.453 120.845 120.400 -0.013 0.000 2.270 72 K HA 0.507 4.826 4.320 -0.000 0.000 0.255 72 K C -0.177 176.414 176.600 -0.015 0.000 0.936 72 K CA -0.387 55.890 56.287 -0.016 0.000 0.809 72 K CB 1.902 34.391 32.500 -0.017 0.000 1.131 72 K HN 0.587 nan 8.250 nan 0.000 0.427 73 S N 3.239 118.929 115.700 -0.017 0.000 2.596 73 S HA 0.039 4.508 4.470 -0.000 0.000 0.298 73 S C -1.693 172.899 174.600 -0.014 0.000 1.255 73 S CA -1.005 57.186 58.200 -0.015 0.000 1.083 73 S CB -0.030 63.159 63.200 -0.019 0.000 0.837 73 S HN 0.324 nan 8.310 nan 0.000 0.499 74 P HA 0.174 nan 4.420 nan 0.000 0.313 74 P C 0.660 177.954 177.300 -0.010 0.000 1.332 74 P CA -0.172 62.922 63.100 -0.009 0.000 0.777 74 P CB 0.391 32.087 31.700 -0.008 0.000 1.599 75 K N -1.325 119.070 120.400 -0.008 0.000 2.309 75 K HA 0.351 4.671 4.320 -0.000 0.000 0.210 75 K C 0.162 176.758 176.600 -0.007 0.000 1.114 75 K CA 0.595 56.877 56.287 -0.008 0.000 0.912 75 K CB 0.301 32.797 32.500 -0.007 0.000 1.198 75 K HN 0.169 nan 8.250 nan 0.000 0.471 76 I N 3.941 124.507 120.570 -0.007 0.000 2.623 76 I HA 0.244 4.414 4.170 -0.000 0.000 0.275 76 I C -0.802 175.312 176.117 -0.006 0.000 1.108 76 I CA -0.892 60.405 61.300 -0.006 0.000 1.120 76 I CB 1.204 39.201 38.000 -0.006 0.000 1.249 76 I HN 0.067 nan 8.210 nan 0.000 0.500 77 L N 3.769 124.988 121.223 -0.006 0.000 2.506 77 L HA 0.230 4.569 4.340 -0.000 0.000 0.281 77 L C -1.557 175.308 176.870 -0.009 0.000 1.228 77 L CA -1.142 53.694 54.840 -0.007 0.000 0.850 77 L CB -0.331 41.725 42.059 -0.006 0.000 1.110 77 L HN 0.216 nan 8.230 nan 0.000 0.496 78 P HA -0.119 nan 4.420 nan 0.000 0.216 78 P C -0.669 176.621 177.300 -0.016 0.000 1.150 78 P CA 1.508 64.600 63.100 -0.013 0.000 0.837 78 P CB 0.044 31.735 31.700 -0.015 0.000 0.786 79 D N -4.147 116.244 120.400 -0.015 0.000 2.694 79 D HA 0.001 4.641 4.640 -0.000 0.000 0.260 79 D C 0.526 176.818 176.300 -0.013 0.000 1.250 79 D CA -0.714 53.276 54.000 -0.017 0.000 0.763 79 D CB 0.257 41.041 40.800 -0.026 0.000 1.311 79 D HN -0.288 nan 8.370 nan 0.000 0.420 80 I N 0.806 121.370 120.570 -0.011 0.000 2.236 80 I HA -0.254 3.916 4.170 -0.000 0.000 0.249 80 I C 2.094 178.208 176.117 -0.005 0.000 1.102 80 I CA 1.409 62.706 61.300 -0.005 0.000 1.365 80 I CB -0.583 37.415 38.000 -0.004 0.000 1.051 80 I HN 0.540 nan 8.210 nan 0.000 0.420 81 L N 0.062 121.277 121.223 -0.013 0.000 2.151 81 L HA -0.292 4.048 4.340 -0.000 0.000 0.215 81 L C 2.212 179.078 176.870 -0.006 0.000 1.084 81 L CA 1.307 56.140 54.840 -0.012 0.000 0.764 81 L CB -0.867 41.178 42.059 -0.022 0.000 0.891 81 L HN 0.211 nan 8.230 nan 0.000 0.435 82 K N 0.075 120.471 120.400 -0.006 0.000 2.504 82 K HA -0.131 4.189 4.320 -0.000 0.000 0.195 82 K C 1.677 178.277 176.600 0.001 0.000 1.036 82 K CA 0.556 56.840 56.287 -0.004 0.000 0.984 82 K CB -0.121 32.376 32.500 -0.006 0.000 0.788 82 K HN 0.051 nan 8.250 nan 0.000 0.488 83 K N 1.447 121.851 120.400 0.006 0.000 2.476 83 K HA 0.133 4.453 4.320 -0.000 0.000 0.196 83 K C 0.022 176.633 176.600 0.020 0.000 1.025 83 K CA 0.068 56.364 56.287 0.015 0.000 1.138 83 K CB -0.221 32.293 32.500 0.023 0.000 0.860 83 K HN 0.014 nan 8.250 nan 0.000 0.515 84 I N 1.101 121.679 120.570 0.013 0.000 2.304 84 I HA 0.402 4.571 4.170 -0.000 0.000 0.291 84 I C 0.507 176.632 176.117 0.014 0.000 1.018 84 I CA -0.174 61.135 61.300 0.016 0.000 1.260 84 I CB 0.944 38.951 38.000 0.011 0.000 1.390 84 I HN 0.284 nan 8.210 nan 0.000 0.475 85 G N 4.510 113.321 108.800 0.018 0.000 2.661 85 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.685 85 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.685 85 G C -0.042 174.857 174.900 -0.001 0.000 1.298 85 G CA -0.148 44.959 45.100 0.012 0.000 0.855 85 G HN 0.934 nan 8.290 nan 0.000 0.560 86 D N -1.494 118.899 120.400 -0.012 0.000 2.981 86 D HA -0.136 4.504 4.640 -0.000 0.000 0.223 86 D C 0.891 177.169 176.300 -0.037 0.000 1.151 86 D CA 2.928 56.913 54.000 -0.026 0.000 0.827 86 D CB -1.588 39.198 40.800 -0.023 0.000 1.101 86 D HN 1.810 nan 8.370 nan 0.000 0.426 87 T N -1.015 113.519 114.554 -0.034 0.000 2.916 87 T HA 0.437 4.787 4.350 -0.000 0.000 0.303 87 T C -1.850 172.795 174.700 -0.092 0.000 1.025 87 T CA -1.123 60.949 62.100 -0.047 0.000 1.142 87 T CB 1.387 70.230 68.868 -0.042 0.000 0.947 87 T HN 0.106 nan 8.240 nan 0.000 0.544 88 P HA 0.059 nan 4.420 nan 0.000 0.269 88 P C -0.726 176.486 177.300 -0.146 0.000 1.211 88 P CA -0.331 62.659 63.100 -0.184 0.000 0.781 88 P CB 0.371 31.869 31.700 -0.337 0.000 0.877 89 M N 2.981 122.511 119.600 -0.117 0.000 2.022 89 M HA 0.308 4.787 4.480 -0.000 0.000 0.298 89 M C -1.739 174.520 176.300 -0.068 0.000 0.909 89 M CA -0.592 54.658 55.300 -0.084 0.000 0.914 89 M CB 0.670 33.230 32.600 -0.067 0.000 1.486 89 M HN -0.035 nan 8.290 nan 0.000 0.415 90 V N 4.498 124.383 119.914 -0.048 0.000 2.532 90 V HA 0.566 4.686 4.120 -0.000 0.000 0.295 90 V C 0.044 176.139 176.094 0.002 0.000 1.041 90 V CA -0.820 61.468 62.300 -0.020 0.000 0.926 90 V CB 1.702 33.534 31.823 0.014 0.000 0.992 90 V HN 0.836 nan 8.190 nan 0.000 0.457 91 R N 4.006 124.507 120.500 0.002 0.000 2.390 91 R HA 0.386 4.726 4.340 -0.000 0.000 0.291 91 R C -0.753 175.563 176.300 0.026 0.000 1.070 91 R CA -0.596 55.510 56.100 0.009 0.000 1.014 91 R CB 0.590 30.892 30.300 0.002 0.000 1.007 91 R HN 0.539 nan 8.270 nan 0.000 0.466 92 I N 4.874 125.463 120.570 0.031 0.000 2.371 92 I HA 0.053 4.222 4.170 -0.000 0.000 0.290 92 I C 0.481 176.620 176.117 0.038 0.000 1.028 92 I CA -0.124 61.203 61.300 0.044 0.000 1.345 92 I CB 1.089 39.120 38.000 0.051 0.000 1.407 92 I HN 0.788 nan 8.210 nan 0.000 0.501 93 N N 5.089 123.812 118.700 0.039 0.000 2.482 93 N HA 0.061 4.801 4.740 -0.000 0.000 0.179 93 N C 1.114 176.645 175.510 0.036 0.000 1.039 93 N CA 0.464 53.533 53.050 0.031 0.000 0.884 93 N CB 0.799 39.301 38.487 0.024 0.000 1.113 93 N HN 0.521 nan 8.380 nan 0.000 0.440 94 K N 0.562 120.987 120.400 0.042 0.000 2.325 94 K HA 0.345 4.665 4.320 -0.000 0.000 0.203 94 K C 2.033 178.672 176.600 0.065 0.000 1.128 94 K CA -0.112 56.199 56.287 0.040 0.000 0.931 94 K CB 0.466 32.982 32.500 0.026 0.000 1.125 94 K HN -0.112 nan 8.250 nan 0.000 0.487 95 I N 1.371 121.990 120.570 0.082 0.000 2.151 95 I HA -0.270 3.900 4.170 -0.000 0.000 0.243 95 I C 2.302 178.557 176.117 0.229 0.000 1.080 95 I CA 1.728 63.114 61.300 0.143 0.000 1.339 95 I CB -0.427 37.648 38.000 0.125 0.000 1.039 95 I HN 0.339 nan 8.210 nan 0.000 0.409 96 G N 0.308 109.201 108.800 0.156 0.000 2.432 96 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.219 96 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.219 96 G C 1.708 176.702 174.900 0.158 0.000 1.135 96 G CA 0.480 45.671 45.100 0.152 0.000 0.767 96 G HN 0.209 nan 8.290 nan 0.000 0.550 97 K N 0.159 120.625 120.400 0.111 0.000 2.305 97 K HA 0.085 4.405 4.320 -0.000 0.000 0.199 97 K C 2.041 178.677 176.600 0.060 0.000 1.047 97 K CA 0.435 56.767 56.287 0.076 0.000 0.976 97 K CB 0.049 32.574 32.500 0.041 0.000 0.765 97 K HN 0.122 nan 8.250 nan 0.000 0.474 98 K N -0.059 120.374 120.400 0.055 0.000 2.555 98 K HA 0.042 4.362 4.320 -0.000 0.000 0.193 98 K C 0.808 177.267 176.600 -0.235 0.000 1.032 98 K CA 0.594 56.829 56.287 -0.087 0.000 1.004 98 K CB -0.032 32.387 32.500 -0.135 0.000 0.804 98 K HN -0.007 nan 8.250 nan 0.000 0.496 99 F N -2.428 117.542 119.950 0.034 0.000 2.746 99 F HA 0.265 4.792 4.527 -0.000 0.000 0.313 99 F C 1.384 177.205 175.800 0.035 0.000 1.095 99 F CA 0.313 58.342 58.000 0.047 0.000 1.224 99 F CB 1.520 40.566 39.000 0.076 0.000 1.060 99 F HN 0.093 nan 8.300 nan 0.000 0.584 100 G N 0.566 109.469 108.800 0.172 0.000 2.184 100 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.206 100 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.206 100 G C -0.008 174.946 174.900 0.091 0.000 0.995 100 G CA -0.476 44.688 45.100 0.108 0.000 0.651 100 G HN 0.050 nan 8.290 nan 0.000 0.511 101 L N 0.560 121.845 121.223 0.102 0.000 2.506 101 L HA 0.335 4.674 4.340 -0.000 0.000 0.281 101 L C 1.684 178.581 176.870 0.045 0.000 1.228 101 L CA 1.132 56.008 54.840 0.060 0.000 0.850 101 L CB 0.374 42.461 42.059 0.047 0.000 1.110 101 L HN 0.225 nan 8.230 nan 0.000 0.496 102 K N 0.960 121.378 120.400 0.030 0.000 2.365 102 K HA 0.152 4.472 4.320 -0.000 0.000 0.195 102 K C 0.557 177.167 176.600 0.015 0.000 1.079 102 K CA 0.188 56.488 56.287 0.023 0.000 0.979 102 K CB 0.218 32.729 32.500 0.019 0.000 0.929 102 K HN 0.819 nan 8.250 nan 0.000 0.523 103 C N 1.677 120.984 119.300 0.011 0.000 2.705 103 C HA 0.257 4.717 4.460 -0.000 0.000 0.382 103 C C 0.745 175.738 174.990 0.004 0.000 1.322 103 C CA -1.091 57.929 59.018 0.003 0.000 2.290 103 C CB 0.186 27.923 27.740 -0.005 0.000 2.650 103 C HN 0.367 nan 8.230 nan 0.000 0.695 104 E N -0.085 120.115 120.200 -0.001 0.000 2.366 104 E HA 0.397 4.747 4.350 -0.000 0.000 0.266 104 E C -1.050 175.548 176.600 -0.003 0.000 1.051 104 E CA -0.554 55.846 56.400 0.000 0.000 0.884 104 E CB 0.833 30.530 29.700 -0.004 0.000 1.006 104 E HN 0.685 nan 8.360 nan 0.000 0.417 105 L N 6.537 127.761 121.223 0.002 0.000 2.445 105 L HA 0.272 4.612 4.340 -0.000 0.000 0.252 105 L C -1.075 175.793 176.870 -0.002 0.000 1.105 105 L CA -0.323 54.516 54.840 -0.003 0.000 0.943 105 L CB 0.413 42.477 42.059 0.009 0.000 1.277 105 L HN 0.522 nan 8.230 nan 0.000 0.465 106 L N 2.593 123.809 121.223 -0.012 0.000 2.476 106 L HA 0.625 4.964 4.340 -0.000 0.000 0.255 106 L C 0.377 177.239 176.870 -0.013 0.000 1.218 106 L CA -0.216 54.615 54.840 -0.014 0.000 0.819 106 L CB 1.094 43.138 42.059 -0.024 0.000 1.119 106 L HN 0.697 nan 8.230 nan 0.000 0.485 107 A N 1.706 124.519 122.820 -0.012 0.000 2.550 107 A HA 0.300 4.620 4.320 -0.000 0.000 0.282 107 A C -0.646 176.920 177.584 -0.030 0.000 1.071 107 A CA -0.704 51.329 52.037 -0.007 0.000 0.838 107 A CB 0.907 19.927 19.000 0.034 0.000 1.361 107 A HN 0.491 nan 8.150 nan 0.000 0.408 108 K N 1.504 121.875 120.400 -0.048 0.000 2.383 108 K HA 0.279 4.599 4.320 -0.000 0.000 0.286 108 K C -0.748 175.790 176.600 -0.103 0.000 1.051 108 K CA 0.066 56.308 56.287 -0.075 0.000 0.974 108 K CB 0.131 32.588 32.500 -0.071 0.000 0.968 108 K HN 0.718 nan 8.250 nan 0.000 0.475 109 C N 4.439 123.629 119.300 -0.183 0.000 2.239 109 C HA 0.265 4.724 4.460 -0.000 0.000 0.323 109 C C 1.242 176.017 174.990 -0.359 0.000 1.205 109 C CA -0.772 57.996 59.018 -0.416 0.000 1.584 109 C CB -0.003 27.297 27.740 -0.732 0.000 2.201 109 C HN 0.749 nan 8.230 nan 0.000 0.475 110 E N 0.881 120.949 120.200 -0.219 0.000 2.479 110 E HA 0.080 4.430 4.350 -0.000 0.000 0.193 110 E C 1.283 177.869 176.600 -0.024 0.000 1.049 110 E CA 0.240 56.592 56.400 -0.081 0.000 0.870 110 E CB -0.046 29.647 29.700 -0.012 0.000 0.944 110 E HN 0.853 nan 8.360 nan 0.000 0.492 111 F N -1.982 117.976 119.950 0.013 0.000 2.699 111 F HA 0.111 4.638 4.527 -0.000 0.000 0.298 111 F C 0.843 176.508 175.800 -0.225 0.000 1.154 111 F CA 0.170 58.109 58.000 -0.101 0.000 1.457 111 F CB -0.604 38.304 39.000 -0.152 0.000 1.106 111 F HN -0.109 nan 8.300 nan 0.000 0.585 112 F N 1.362 121.271 119.950 -0.067 0.000 2.701 112 F HA 0.238 4.765 4.527 -0.001 0.000 0.295 112 F C 0.586 176.381 175.800 -0.009 0.000 1.165 112 F CA -0.433 57.559 58.000 -0.012 0.000 1.399 112 F CB -0.656 38.269 39.000 -0.125 0.000 0.996 112 F HN -0.079 nan 8.300 nan 0.000 0.513 113 N N 0.020 118.774 118.700 0.090 0.000 2.508 113 N HA 0.272 5.011 4.740 -0.000 0.000 0.285 113 N C 1.223 176.766 175.510 0.055 0.000 1.144 113 N CA 0.408 53.499 53.050 0.069 0.000 0.978 113 N CB 1.619 40.136 38.487 0.051 0.000 1.180 113 N HN 0.166 nan 8.380 nan 0.000 0.484 114 A N 1.653 124.499 122.820 0.044 0.000 2.009 114 A HA -0.179 4.141 4.320 -0.000 0.000 0.222 114 A C 1.647 179.244 177.584 0.022 0.000 1.175 114 A CA 2.430 54.486 52.037 0.031 0.000 0.651 114 A CB -0.745 18.267 19.000 0.019 0.000 0.815 114 A HN 0.722 nan 8.150 nan 0.000 0.459 115 G N -3.705 105.109 108.800 0.023 0.000 2.850 115 G HA2 0.408 4.367 3.960 -0.000 0.000 0.211 115 G HA3 0.408 4.367 3.960 -0.000 0.000 0.211 115 G C 1.048 175.960 174.900 0.020 0.000 1.124 115 G CA 0.813 45.922 45.100 0.016 0.000 0.769 115 G HN 1.684 nan 8.290 nan 0.000 0.535 116 G N -0.784 108.036 108.800 0.034 0.000 2.255 116 G HA2 0.014 3.974 3.960 -0.000 0.000 0.196 116 G HA3 0.014 3.974 3.960 -0.000 0.000 0.196 116 G C 0.290 175.239 174.900 0.082 0.000 0.998 116 G CA 0.569 45.696 45.100 0.045 0.000 0.656 116 G HN 1.587 nan 8.290 nan 0.000 0.490 117 S N -2.000 113.743 115.700 0.071 0.000 2.672 117 S HA 0.633 5.102 4.470 -0.000 0.000 0.271 117 S C 0.493 175.132 174.600 0.065 0.000 1.171 117 S CA 0.231 58.481 58.200 0.083 0.000 0.817 117 S CB 1.564 64.814 63.200 0.083 0.000 1.150 117 S HN 1.263 nan 8.310 nan 0.000 0.478 118 V N 1.310 121.262 119.914 0.062 0.000 3.305 118 V HA -0.015 4.105 4.120 -0.000 0.000 0.269 118 V C 1.662 177.824 176.094 0.113 0.000 1.157 118 V CA 1.466 63.807 62.300 0.068 0.000 1.157 118 V CB -0.939 30.887 31.823 0.004 0.000 0.772 118 V HN 0.749 nan 8.190 nan 0.000 0.498 119 K N 0.091 120.533 120.400 0.070 0.000 2.062 119 K HA -0.083 4.237 4.320 -0.000 0.000 0.205 119 K C 1.792 178.412 176.600 0.032 0.000 1.051 119 K CA 1.500 57.815 56.287 0.047 0.000 0.941 119 K CB -0.721 31.787 32.500 0.014 0.000 0.719 119 K HN 0.547 nan 8.250 nan 0.000 0.440 120 D N 0.793 121.212 120.400 0.032 0.000 2.220 120 D HA -0.226 4.414 4.640 -0.000 0.000 0.198 120 D C 1.995 178.303 176.300 0.014 0.000 1.001 120 D CA 1.161 55.172 54.000 0.019 0.000 0.875 120 D CB 0.012 40.827 40.800 0.024 0.000 0.921 120 D HN 0.230 nan 8.370 nan 0.000 0.454 121 R N 0.196 120.717 120.500 0.036 0.000 2.082 121 R HA -0.134 4.206 4.340 -0.000 0.000 0.228 121 R C 2.597 178.864 176.300 -0.054 0.000 1.140 121 R CA 1.425 57.534 56.100 0.016 0.000 0.920 121 R CB -0.474 29.887 30.300 0.101 0.000 0.828 121 R HN 0.242 nan 8.270 nan 0.000 0.430 122 I N -1.447 119.072 120.570 -0.086 0.000 2.700 122 I HA -0.099 4.070 4.170 -0.000 0.000 0.261 122 I C 1.816 177.885 176.117 -0.079 0.000 1.219 122 I CA 1.389 62.602 61.300 -0.145 0.000 1.463 122 I CB -0.367 37.538 38.000 -0.160 0.000 1.092 122 I HN -0.047 nan 8.210 nan 0.000 0.452 123 S N -0.385 115.289 115.700 -0.044 0.000 2.603 123 S HA 0.205 4.675 4.470 -0.000 0.000 0.220 123 S C 1.517 176.107 174.600 -0.017 0.000 0.967 123 S CA 0.468 58.651 58.200 -0.029 0.000 0.920 123 S CB -0.396 62.794 63.200 -0.017 0.000 0.773 123 S HN 0.640 nan 8.310 nan 0.000 0.529 124 L N -0.083 121.126 121.223 -0.023 0.000 2.624 124 L HA 0.521 4.860 4.340 -0.000 0.000 0.222 124 L C 2.111 178.971 176.870 -0.016 0.000 1.046 124 L CA 0.145 54.978 54.840 -0.012 0.000 0.872 124 L CB -0.177 41.876 42.059 -0.011 0.000 1.190 124 L HN 0.097 nan 8.230 nan 0.000 0.487 125 R N 0.015 120.494 120.500 -0.036 0.000 2.152 125 R HA -0.057 4.283 4.340 -0.000 0.000 0.232 125 R C 1.901 178.184 176.300 -0.029 0.000 1.117 125 R CA 1.823 57.902 56.100 -0.035 0.000 0.981 125 R CB -0.356 29.907 30.300 -0.062 0.000 0.870 125 R HN 0.375 nan 8.270 nan 0.000 0.451 126 M N -0.830 118.750 119.600 -0.033 0.000 2.095 126 M HA -0.031 4.448 4.480 -0.000 0.000 0.257 126 M C 1.939 178.228 176.300 -0.018 0.000 1.089 126 M CA 1.568 56.852 55.300 -0.026 0.000 1.138 126 M CB -0.267 32.315 32.600 -0.030 0.000 1.303 126 M HN 0.040 nan 8.290 nan 0.000 0.422 127 I N -0.167 120.405 120.570 0.003 0.000 2.800 127 I HA -0.227 3.943 4.170 -0.000 0.000 0.266 127 I C 1.222 177.378 176.117 0.066 0.000 1.249 127 I CA 1.143 62.472 61.300 0.049 0.000 1.458 127 I CB -0.458 37.603 38.000 0.101 0.000 1.093 127 I HN 0.410 nan 8.210 nan 0.000 0.466 128 E N -0.088 120.126 120.200 0.023 0.000 2.501 128 E HA -0.022 4.328 4.350 -0.000 0.000 0.200 128 E C 0.544 177.132 176.600 -0.020 0.000 1.016 128 E CA -0.089 56.317 56.400 0.010 0.000 0.921 128 E CB 0.422 30.125 29.700 0.005 0.000 1.034 128 E HN 0.322 nan 8.360 nan 0.000 0.468 129 D N -0.295 120.086 120.400 -0.033 0.000 2.766 129 D HA 0.128 4.767 4.640 -0.000 0.000 0.284 129 D C 1.805 178.066 176.300 -0.064 0.000 1.050 129 D CA 0.688 54.659 54.000 -0.049 0.000 0.945 129 D CB 0.018 40.809 40.800 -0.015 0.000 1.272 129 D HN 0.099 nan 8.370 nan 0.000 0.482 130 A N 1.291 124.079 122.820 -0.053 0.000 1.958 130 A HA -0.257 4.063 4.320 -0.000 0.000 0.221 130 A C 1.897 179.421 177.584 -0.099 0.000 1.178 130 A CA 1.778 53.770 52.037 -0.075 0.000 0.642 130 A CB -0.641 18.291 19.000 -0.114 0.000 0.816 130 A HN 0.257 nan 8.150 nan 0.000 0.453 131 E N -0.774 119.375 120.200 -0.085 0.000 2.204 131 E HA -0.125 4.224 4.350 -0.000 0.000 0.195 131 E C 1.121 177.688 176.600 -0.055 0.000 0.990 131 E CA 0.757 57.119 56.400 -0.062 0.000 0.821 131 E CB -0.073 29.634 29.700 0.011 0.000 0.750 131 E HN 0.534 nan 8.360 nan 0.000 0.477 132 R N 0.840 121.295 120.500 -0.075 0.000 2.893 132 R HA 0.079 4.418 4.340 -0.000 0.000 0.317 132 R C -0.196 176.022 176.300 -0.138 0.000 1.239 132 R CA -0.009 56.028 56.100 -0.105 0.000 1.128 132 R CB 0.429 30.646 30.300 -0.138 0.000 1.377 132 R HN 0.059 nan 8.270 nan 0.000 0.583 133 D N -0.740 119.608 120.400 -0.086 0.000 2.498 133 D HA 0.109 4.748 4.640 -0.000 0.000 0.223 133 D C 1.267 177.553 176.300 -0.023 0.000 1.125 133 D CA 0.623 54.589 54.000 -0.057 0.000 0.835 133 D CB 1.234 42.017 40.800 -0.027 0.000 1.086 133 D HN 0.346 nan 8.370 nan 0.000 0.510 134 G N 1.091 109.875 108.800 -0.025 0.000 2.157 134 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.239 134 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.239 134 G C 0.650 175.555 174.900 0.009 0.000 0.982 134 G CA 0.605 45.701 45.100 -0.007 0.000 0.650 134 G HN 0.322 nan 8.290 nan 0.000 0.527 135 T N 0.552 115.105 114.554 -0.001 0.000 2.867 135 T HA 0.604 4.954 4.350 -0.000 0.000 0.286 135 T C 0.531 175.164 174.700 -0.112 0.000 1.022 135 T CA -0.236 61.882 62.100 0.031 0.000 0.933 135 T CB 0.732 69.618 68.868 0.029 0.000 1.280 135 T HN 0.973 nan 8.240 nan 0.000 0.566 136 L N 1.384 122.352 121.223 -0.426 0.000 4.641 136 L HA -0.187 4.153 4.340 -0.000 0.000 0.577 136 L C 0.176 176.839 176.870 -0.346 0.000 0.940 136 L CA 1.028 55.462 54.840 -0.677 0.000 0.481 136 L CB -0.895 40.724 42.059 -0.733 0.000 0.426 136 L HN 0.535 nan 8.230 nan 0.000 1.153 137 K N 5.857 126.081 120.400 -0.292 0.000 2.221 137 K HA 0.522 4.842 4.320 -0.000 0.000 0.243 137 K C -2.312 174.264 176.600 -0.039 0.000 0.968 137 K CA -1.892 54.331 56.287 -0.106 0.000 0.846 137 K CB 1.147 33.637 32.500 -0.017 0.000 1.141 137 K HN 0.257 nan 8.250 nan 0.000 0.434 138 P HA -0.071 nan 4.420 nan 0.000 0.255 138 P C -0.025 177.396 177.300 0.203 0.000 1.173 138 P CA 1.171 64.390 63.100 0.198 0.000 0.780 138 P CB -0.034 31.730 31.700 0.107 0.000 0.758 139 G N 3.563 112.586 108.800 0.372 0.000 2.272 139 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.280 139 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.280 139 G C 0.613 175.624 174.900 0.184 0.000 1.067 139 G CA -0.015 45.250 45.100 0.274 0.000 0.902 139 G HN 0.406 nan 8.290 nan 0.000 0.500 140 D N -0.112 120.367 120.400 0.132 0.000 2.349 140 D HA 0.279 4.919 4.640 -0.000 0.000 0.215 140 D C 1.092 177.418 176.300 0.043 0.000 1.016 140 D CA 1.531 55.536 54.000 0.009 0.000 0.870 140 D CB 0.156 40.853 40.800 -0.172 0.000 0.917 140 D HN 0.681 nan 8.370 nan 0.000 0.524 141 T N 0.035 114.632 114.554 0.072 0.000 0.630 141 T HA -0.168 4.182 4.350 -0.000 0.000 0.765 141 T C -0.499 174.241 174.700 0.067 0.000 0.991 141 T CA -0.026 62.119 62.100 0.075 0.000 4.032 141 T CB -1.052 67.857 68.868 0.068 0.000 2.278 141 T HN 0.068 nan 8.240 nan 0.000 0.395 142 I N 4.005 124.613 120.570 0.063 0.000 2.433 142 I HA 0.574 4.744 4.170 -0.000 0.000 0.292 142 I C 0.235 176.372 176.117 0.033 0.000 1.001 142 I CA -1.032 60.295 61.300 0.044 0.000 1.119 142 I CB 1.616 39.640 38.000 0.040 0.000 1.289 142 I HN 0.536 nan 8.210 nan 0.000 0.438 143 I N 5.197 125.778 120.570 0.018 0.000 2.441 143 I HA 0.385 4.555 4.170 -0.000 0.000 0.295 143 I C -0.567 175.519 176.117 -0.052 0.000 0.994 143 I CA -0.517 60.773 61.300 -0.017 0.000 1.144 143 I CB 2.067 40.050 38.000 -0.028 0.000 1.314 143 I HN 0.474 nan 8.210 nan 0.000 0.445 144 E N 8.186 128.350 120.200 -0.060 0.000 2.292 144 E HA 0.445 4.794 4.350 -0.000 0.000 0.272 144 E C -2.379 174.168 176.600 -0.089 0.000 0.881 144 E CA -1.800 54.551 56.400 -0.081 0.000 0.754 144 E CB 2.488 32.158 29.700 -0.049 0.000 1.201 144 E HN 0.156 nan 8.360 nan 0.000 0.425 145 P HA 0.051 nan 4.420 nan 0.000 0.232 145 P C 0.343 177.620 177.300 -0.039 0.000 1.170 145 P CA 0.031 63.078 63.100 -0.090 0.000 0.824 145 P CB 0.394 31.993 31.700 -0.169 0.000 0.896 146 T N 0.984 115.508 114.554 -0.049 0.000 2.930 146 T HA 0.176 4.525 4.350 -0.000 0.000 0.306 146 T C 1.168 175.851 174.700 -0.028 0.000 1.045 146 T CA 0.425 62.501 62.100 -0.040 0.000 1.134 146 T CB 0.114 68.954 68.868 -0.047 0.000 0.961 146 T HN 0.091 nan 8.240 nan 0.000 0.545 147 S N 2.221 117.907 115.700 -0.023 0.000 2.701 147 S HA 0.374 4.844 4.470 -0.000 0.000 0.242 147 S C 1.018 175.609 174.600 -0.015 0.000 1.025 147 S CA -0.212 57.983 58.200 -0.008 0.000 1.016 147 S CB 0.402 63.613 63.200 0.018 0.000 0.977 147 S HN 0.787 nan 8.310 nan 0.000 0.546 148 G N 2.336 111.125 108.800 -0.019 0.000 2.546 148 G HA2 0.252 4.211 3.960 -0.000 0.000 0.239 148 G HA3 0.252 4.211 3.960 -0.000 0.000 0.239 148 G C 0.669 175.557 174.900 -0.021 0.000 1.476 148 G CA -0.371 44.721 45.100 -0.013 0.000 1.064 148 G HN 0.285 nan 8.290 nan 0.000 0.561 149 N N -0.413 118.281 118.700 -0.010 0.000 2.188 149 N HA -0.084 4.656 4.740 -0.000 0.000 0.184 149 N C 2.373 177.874 175.510 -0.015 0.000 1.018 149 N CA 1.390 54.437 53.050 -0.005 0.000 0.858 149 N CB -0.698 37.802 38.487 0.021 0.000 0.989 149 N HN 0.376 nan 8.380 nan 0.000 0.426 150 T N 0.331 114.866 114.554 -0.031 0.000 2.685 150 T HA -0.159 4.191 4.350 -0.000 0.000 0.268 150 T C 1.875 176.555 174.700 -0.034 0.000 1.034 150 T CA 1.641 63.714 62.100 -0.045 0.000 1.149 150 T CB -0.706 68.112 68.868 -0.084 0.000 0.860 150 T HN 0.441 nan 8.240 nan 0.000 0.449 151 G N 0.923 109.704 108.800 -0.031 0.000 2.418 151 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.217 151 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.217 151 G C 1.519 176.409 174.900 -0.018 0.000 1.158 151 G CA 0.521 45.606 45.100 -0.024 0.000 0.771 151 G HN 0.518 nan 8.290 nan 0.000 0.545 152 I N 1.243 121.803 120.570 -0.017 0.000 2.315 152 I HA -0.037 4.132 4.170 -0.000 0.000 0.248 152 I C 3.036 179.148 176.117 -0.008 0.000 1.117 152 I CA 0.745 62.037 61.300 -0.014 0.000 1.404 152 I CB -0.406 37.586 38.000 -0.014 0.000 1.071 152 I HN 0.237 nan 8.210 nan 0.000 0.419 153 G N 1.486 110.281 108.800 -0.008 0.000 2.480 153 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.216 153 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.216 153 G C 1.659 176.556 174.900 -0.004 0.000 1.200 153 G CA 0.655 45.752 45.100 -0.005 0.000 0.782 153 G HN 0.246 nan 8.290 nan 0.000 0.554 154 L N 0.707 121.927 121.223 -0.006 0.000 2.027 154 L HA -0.018 4.322 4.340 -0.000 0.000 0.206 154 L C 3.466 180.341 176.870 0.009 0.000 1.074 154 L CA 0.971 55.814 54.840 0.005 0.000 0.745 154 L CB -0.623 41.438 42.059 0.002 0.000 0.898 154 L HN 0.310 nan 8.230 nan 0.000 0.433 155 A N 0.043 122.864 122.820 0.001 0.000 1.958 155 A HA -0.232 4.088 4.320 -0.000 0.000 0.221 155 A C 2.289 179.871 177.584 -0.002 0.000 1.178 155 A CA 1.800 53.838 52.037 0.001 0.000 0.642 155 A CB -0.653 18.344 19.000 -0.005 0.000 0.816 155 A HN 0.390 nan 8.150 nan 0.000 0.453 156 L N -0.996 120.223 121.223 -0.006 0.000 2.071 156 L HA 0.019 4.358 4.340 -0.000 0.000 0.201 156 L C 2.791 179.650 176.870 -0.019 0.000 1.076 156 L CA 1.909 56.742 54.840 -0.012 0.000 0.755 156 L CB -1.263 40.790 42.059 -0.010 0.000 0.915 156 L HN 0.398 nan 8.230 nan 0.000 0.445 157 A N 0.281 123.092 122.820 -0.015 0.000 1.997 157 A HA -0.253 4.066 4.320 -0.000 0.000 0.221 157 A C 2.436 179.988 177.584 -0.052 0.000 1.172 157 A CA 1.999 54.020 52.037 -0.027 0.000 0.645 157 A CB -0.827 18.168 19.000 -0.009 0.000 0.813 157 A HN 0.632 nan 8.150 nan 0.000 0.454 158 A N -0.054 122.753 122.820 -0.023 0.000 1.851 158 A HA 0.078 4.397 4.320 -0.000 0.000 0.216 158 A C 2.573 180.109 177.584 -0.080 0.000 1.195 158 A CA 2.521 54.541 52.037 -0.028 0.000 0.622 158 A CB -1.296 17.722 19.000 0.030 0.000 0.831 158 A HN 1.271 nan 8.150 nan 0.000 0.444 159 A N -0.787 122.003 122.820 -0.049 0.000 1.986 159 A HA -0.027 4.292 4.320 -0.000 0.000 0.220 159 A C 2.237 179.776 177.584 -0.074 0.000 1.171 159 A CA 2.012 54.019 52.037 -0.051 0.000 0.640 159 A CB -0.935 18.046 19.000 -0.032 0.000 0.811 159 A HN 0.437 nan 8.150 nan 0.000 0.451 160 V N -0.060 119.804 119.914 -0.083 0.000 2.244 160 V HA -0.203 3.917 4.120 -0.000 0.000 0.244 160 V C 2.750 178.761 176.094 -0.139 0.000 1.042 160 V CA 1.998 64.244 62.300 -0.090 0.000 1.006 160 V CB -0.769 31.009 31.823 -0.075 0.000 0.641 160 V HN 0.463 nan 8.190 nan 0.000 0.446 161 R N 0.259 120.626 120.500 -0.221 0.000 2.056 161 R HA 0.091 4.431 4.340 -0.000 0.000 0.227 161 R C 1.835 177.891 176.300 -0.406 0.000 1.149 161 R CA 1.530 57.409 56.100 -0.368 0.000 0.937 161 R CB -0.990 28.944 30.300 -0.611 0.000 0.835 161 R HN 0.623 nan 8.270 nan 0.000 0.430 162 G N -1.484 107.043 108.800 -0.455 0.000 3.290 162 G HA2 -0.107 3.852 3.960 -0.000 0.000 0.220 162 G HA3 -0.107 3.852 3.960 -0.000 0.000 0.220 162 G C -0.491 174.361 174.900 -0.081 0.000 0.940 162 G CA -0.638 44.315 45.100 -0.245 0.000 0.884 162 G HN 0.251 nan 8.290 nan 0.000 0.649 163 Y N 2.168 122.458 120.300 -0.016 0.000 2.556 163 Y HA 0.366 4.916 4.550 -0.000 0.000 0.352 163 Y C 1.308 177.204 175.900 -0.006 0.000 1.006 163 Y CA -1.017 57.075 58.100 -0.014 0.000 1.277 163 Y CB 0.496 38.939 38.460 -0.029 0.000 1.136 163 Y HN 0.151 nan 8.280 nan 0.000 0.523 164 R N 3.198 123.793 120.500 0.158 0.000 2.501 164 R HA -0.030 4.310 4.340 -0.000 0.000 0.319 164 R C -1.025 175.324 176.300 0.082 0.000 0.913 164 R CA 0.121 56.274 56.100 0.090 0.000 1.104 164 R CB -0.160 30.182 30.300 0.070 0.000 0.901 164 R HN 0.729 nan 8.270 nan 0.000 0.407 165 C N 7.035 126.370 119.300 0.058 0.000 2.382 165 C HA 0.635 5.094 4.460 -0.000 0.000 0.327 165 C C -0.348 174.656 174.990 0.024 0.000 1.250 165 C CA -0.636 58.407 59.018 0.042 0.000 1.707 165 C CB 0.126 27.889 27.740 0.037 0.000 2.272 165 C HN 0.880 nan 8.230 nan 0.000 0.506 166 I N 6.876 127.456 120.570 0.017 0.000 2.478 166 I HA 0.458 4.628 4.170 -0.000 0.000 0.287 166 I C -0.528 175.588 176.117 -0.002 0.000 1.042 166 I CA -0.294 61.011 61.300 0.008 0.000 1.067 166 I CB 1.451 39.456 38.000 0.008 0.000 1.233 166 I HN 0.459 nan 8.210 nan 0.000 0.431 167 I N 6.228 126.796 120.570 -0.002 0.000 2.441 167 I HA 0.418 4.588 4.170 -0.000 0.000 0.295 167 I C -0.602 175.514 176.117 -0.002 0.000 0.994 167 I CA -0.974 60.322 61.300 -0.007 0.000 1.144 167 I CB 2.329 40.326 38.000 -0.006 0.000 1.314 167 I HN 0.188 nan 8.210 nan 0.000 0.445 168 V N 7.131 127.043 119.914 -0.004 0.000 2.313 168 V HA 0.429 4.549 4.120 -0.000 0.000 0.278 168 V C -0.255 175.859 176.094 0.032 0.000 1.017 168 V CA -0.485 61.820 62.300 0.008 0.000 0.823 168 V CB 1.042 32.864 31.823 -0.002 0.000 1.010 168 V HN 0.694 nan 8.190 nan 0.000 0.443 169 M N 4.772 124.395 119.600 0.038 0.000 2.501 169 M HA 0.766 5.246 4.480 -0.000 0.000 0.293 169 M C -3.029 173.304 176.300 0.055 0.000 1.192 169 M CA -2.533 52.806 55.300 0.066 0.000 0.886 169 M CB 0.743 33.372 32.600 0.050 0.000 1.710 169 M HN 0.057 nan 8.290 nan 0.000 0.457 170 P HA -0.112 nan 4.420 nan 0.000 0.270 170 P C -0.080 177.231 177.300 0.018 0.000 1.167 170 P CA 0.573 63.691 63.100 0.029 0.000 0.759 170 P CB 0.366 32.103 31.700 0.061 0.000 0.777 171 E N 2.092 122.293 120.200 0.001 0.000 2.233 171 E HA -0.265 4.085 4.350 -0.000 0.000 0.199 171 E C 1.164 177.772 176.600 0.013 0.000 1.004 171 E CA 1.925 58.328 56.400 0.004 0.000 0.819 171 E CB -0.460 29.238 29.700 -0.004 0.000 0.738 171 E HN 0.506 nan 8.360 nan 0.000 0.478 172 K N -0.435 119.977 120.400 0.020 0.000 2.216 172 K HA 0.240 4.560 4.320 -0.000 0.000 0.207 172 K C 0.343 176.963 176.600 0.034 0.000 1.041 172 K CA 0.048 56.351 56.287 0.028 0.000 0.966 172 K CB -0.106 32.414 32.500 0.033 0.000 0.955 172 K HN -0.127 nan 8.250 nan 0.000 0.468 173 M N 1.722 121.347 119.600 0.042 0.000 4.246 173 M HA -0.171 4.309 4.480 -0.000 0.000 0.158 173 M C -0.054 176.266 176.300 0.033 0.000 1.499 173 M CA 0.632 55.956 55.300 0.040 0.000 1.106 173 M CB -1.418 31.200 32.600 0.031 0.000 1.319 173 M HN 0.585 nan 8.290 nan 0.000 0.192 174 S N 0.859 116.575 115.700 0.027 0.000 2.579 174 S HA 0.210 4.680 4.470 -0.000 0.000 0.275 174 S C 1.061 175.657 174.600 -0.006 0.000 1.345 174 S CA -0.040 58.169 58.200 0.015 0.000 1.031 174 S CB 1.604 64.802 63.200 -0.004 0.000 0.892 174 S HN 0.737 nan 8.310 nan 0.000 0.529 175 S N 0.423 116.118 115.700 -0.009 0.000 2.481 175 S HA -0.052 4.418 4.470 -0.000 0.000 0.231 175 S C 1.633 176.213 174.600 -0.034 0.000 0.996 175 S CA 0.899 59.090 58.200 -0.015 0.000 0.942 175 S CB -0.661 62.534 63.200 -0.009 0.000 0.768 175 S HN 0.782 nan 8.310 nan 0.000 0.520 176 E N 1.948 122.117 120.200 -0.051 0.000 2.026 176 E HA -0.145 4.205 4.350 -0.000 0.000 0.206 176 E C 1.531 178.086 176.600 -0.076 0.000 1.028 176 E CA 1.762 58.113 56.400 -0.081 0.000 0.845 176 E CB -0.152 29.474 29.700 -0.124 0.000 0.772 176 E HN 0.304 nan 8.360 nan 0.000 0.462 177 K N -0.821 119.533 120.400 -0.076 0.000 2.444 177 K HA 0.130 4.450 4.320 -0.000 0.000 0.193 177 K C 1.680 178.257 176.600 -0.038 0.000 1.024 177 K CA 0.204 56.453 56.287 -0.064 0.000 1.077 177 K CB 0.309 32.767 32.500 -0.069 0.000 0.833 177 K HN -0.000 nan 8.250 nan 0.000 0.517 178 V N 1.124 121.020 119.914 -0.030 0.000 2.302 178 V HA -0.192 3.927 4.120 -0.000 0.000 0.243 178 V C 1.461 177.544 176.094 -0.018 0.000 1.036 178 V CA 1.697 63.986 62.300 -0.018 0.000 1.020 178 V CB -0.217 31.600 31.823 -0.010 0.000 0.657 178 V HN 0.314 nan 8.190 nan 0.000 0.453 179 D N 0.297 120.684 120.400 -0.022 0.000 2.178 179 D HA -0.113 4.527 4.640 -0.000 0.000 0.202 179 D C 2.174 178.460 176.300 -0.023 0.000 0.974 179 D CA 1.291 55.279 54.000 -0.021 0.000 0.841 179 D CB -0.073 40.713 40.800 -0.023 0.000 0.953 179 D HN 0.339 nan 8.370 nan 0.000 0.478 180 V N 1.647 121.544 119.914 -0.029 0.000 2.220 180 V HA -0.258 3.862 4.120 -0.000 0.000 0.246 180 V C 2.781 178.862 176.094 -0.022 0.000 1.049 180 V CA 1.365 63.648 62.300 -0.029 0.000 1.003 180 V CB -0.830 30.970 31.823 -0.037 0.000 0.634 180 V HN 0.140 nan 8.190 nan 0.000 0.444 181 L N -0.357 120.854 121.223 -0.021 0.000 1.990 181 L HA -0.253 4.086 4.340 -0.000 0.000 0.213 181 L C 2.754 179.617 176.870 -0.011 0.000 1.072 181 L CA 2.306 57.138 54.840 -0.015 0.000 0.755 181 L CB -0.774 41.277 42.059 -0.013 0.000 0.889 181 L HN 0.277 nan 8.230 nan 0.000 0.432 182 R N 0.396 120.889 120.500 -0.011 0.000 2.162 182 R HA -0.288 4.052 4.340 -0.000 0.000 0.245 182 R C 2.273 178.568 176.300 -0.008 0.000 1.129 182 R CA 2.188 58.284 56.100 -0.008 0.000 0.940 182 R CB -0.499 29.796 30.300 -0.008 0.000 0.875 182 R HN 0.393 nan 8.270 nan 0.000 0.437 183 A N 0.414 123.228 122.820 -0.011 0.000 1.972 183 A HA -0.110 4.210 4.320 -0.000 0.000 0.219 183 A C 2.196 179.774 177.584 -0.010 0.000 1.169 183 A CA 1.471 53.501 52.037 -0.010 0.000 0.635 183 A CB -0.514 18.479 19.000 -0.013 0.000 0.810 183 A HN 0.414 nan 8.150 nan 0.000 0.446 184 L N -1.578 119.639 121.223 -0.011 0.000 2.456 184 L HA 0.046 4.385 4.340 -0.000 0.000 0.224 184 L C 1.889 178.754 176.870 -0.008 0.000 1.148 184 L CA 0.763 55.597 54.840 -0.010 0.000 0.825 184 L CB -0.294 41.758 42.059 -0.011 0.000 0.937 184 L HN 0.622 nan 8.230 nan 0.000 0.450 185 G N -0.863 107.934 108.800 -0.005 0.000 2.179 185 G HA2 -0.226 3.733 3.960 -0.000 0.000 0.220 185 G HA3 -0.226 3.733 3.960 -0.000 0.000 0.220 185 G C 0.381 175.282 174.900 0.003 0.000 0.990 185 G CA -0.169 44.930 45.100 -0.001 0.000 0.646 185 G HN 0.481 nan 8.290 nan 0.000 0.517 186 A N 0.668 123.489 122.820 0.002 0.000 2.492 186 A HA 0.560 4.879 4.320 -0.000 0.000 0.254 186 A C 0.505 178.091 177.584 0.004 0.000 1.091 186 A CA 0.293 52.333 52.037 0.005 0.000 0.768 186 A CB 0.167 19.167 19.000 0.001 0.000 1.028 186 A HN 0.511 nan 8.150 nan 0.000 0.498 187 E N 1.395 121.599 120.200 0.007 0.000 2.313 187 E HA 0.345 4.695 4.350 -0.000 0.000 0.276 187 E C -0.939 175.664 176.600 0.005 0.000 1.031 187 E CA -0.285 56.119 56.400 0.007 0.000 0.857 187 E CB 0.903 30.609 29.700 0.009 0.000 1.040 187 E HN 0.521 nan 8.360 nan 0.000 0.408 188 I N 2.126 122.699 120.570 0.004 0.000 2.437 188 I HA 0.212 4.381 4.170 -0.000 0.000 0.298 188 I C -0.339 175.782 176.117 0.006 0.000 0.984 188 I CA -0.632 60.671 61.300 0.005 0.000 1.214 188 I CB 1.512 39.515 38.000 0.005 0.000 1.365 188 I HN 0.189 nan 8.210 nan 0.000 0.469 189 V N 5.774 125.692 119.914 0.007 0.000 2.638 189 V HA 0.571 4.691 4.120 -0.000 0.000 0.306 189 V C -0.050 176.050 176.094 0.011 0.000 1.052 189 V CA -0.931 61.374 62.300 0.008 0.000 0.885 189 V CB 1.839 33.666 31.823 0.006 0.000 0.999 189 V HN 0.611 nan 8.190 nan 0.000 0.424 190 R N 2.063 122.569 120.500 0.009 0.000 2.527 190 R HA 0.836 5.175 4.340 -0.000 0.000 0.243 190 R C 0.076 176.378 176.300 0.004 0.000 1.206 190 R CA -0.485 55.620 56.100 0.008 0.000 1.134 190 R CB 0.737 31.040 30.300 0.005 0.000 1.347 190 R HN 0.868 nan 8.270 nan 0.000 0.580 202 S N -0.541 115.141 115.700 -0.030 0.000 2.548 202 S HA 0.322 4.792 4.470 -0.000 0.000 0.278 202 S C -0.168 174.441 174.600 0.015 0.000 1.150 202 S CA -0.562 57.624 58.200 -0.024 0.000 0.907 202 S CB 0.599 63.831 63.200 0.053 0.000 1.108 202 S HN 0.254 nan 8.310 nan 0.000 0.459 203 H N 2.580 121.669 119.070 0.032 0.000 2.252 203 H HA -0.139 4.417 4.556 -0.001 0.000 0.292 203 H C 2.219 177.549 175.328 0.002 0.000 1.082 203 H CA 2.672 58.727 56.048 0.012 0.000 1.229 203 H CB -0.579 29.182 29.762 -0.001 0.000 1.353 203 H HN 0.561 nan 8.280 nan 0.000 0.488 204 V N -1.337 118.698 119.914 0.201 0.000 2.591 204 V HA 0.085 4.205 4.120 -0.000 0.000 0.249 204 V C 2.358 178.592 176.094 0.234 0.000 1.053 204 V CA 1.287 63.665 62.300 0.129 0.000 1.068 204 V CB -1.291 30.727 31.823 0.325 0.000 0.689 204 V HN 0.414 nan 8.190 nan 0.000 0.462 205 G N 1.305 110.271 108.800 0.276 0.000 2.700 205 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.179 205 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.179 205 G C 1.438 176.471 174.900 0.223 0.000 1.497 205 G CA 1.999 47.269 45.100 0.283 0.000 0.839 205 G HN 0.403 nan 8.290 nan 0.000 0.540 206 V N 1.848 121.840 119.914 0.130 0.000 2.329 206 V HA -0.389 3.731 4.120 -0.000 0.000 0.265 206 V C 3.325 179.464 176.094 0.074 0.000 1.119 206 V CA 2.985 65.338 62.300 0.089 0.000 1.110 206 V CB -1.564 30.288 31.823 0.048 0.000 0.735 206 V HN 0.759 nan 8.190 nan 0.000 0.455 207 A N -0.820 122.012 122.820 0.020 0.000 1.884 207 A HA -0.293 4.027 4.320 -0.000 0.000 0.219 207 A C 1.994 179.531 177.584 -0.077 0.000 1.197 207 A CA 2.474 54.449 52.037 -0.103 0.000 0.637 207 A CB -0.747 18.073 19.000 -0.299 0.000 0.827 207 A HN 0.699 nan 8.150 nan 0.000 0.450 208 W N 0.025 121.350 121.300 0.042 0.000 2.381 208 W HA -0.100 4.560 4.660 -0.000 0.000 0.301 208 W C 2.544 179.074 176.519 0.019 0.000 1.205 208 W CA 1.507 58.871 57.345 0.031 0.000 1.285 208 W CB -0.524 28.957 29.460 0.034 0.000 1.133 208 W HN 0.618 nan 8.180 nan 0.000 0.521 209 R N 0.856 121.506 120.500 0.251 0.000 2.377 209 R HA -0.090 4.250 4.340 -0.000 0.000 0.207 209 R C 1.675 178.032 176.300 0.094 0.000 1.075 209 R CA 1.094 57.280 56.100 0.144 0.000 1.035 209 R CB -0.756 29.610 30.300 0.110 0.000 0.857 209 R HN 0.239 nan 8.270 nan 0.000 0.475 210 L N -0.059 121.215 121.223 0.085 0.000 2.609 210 L HA 0.148 4.488 4.340 -0.000 0.000 0.230 210 L C 2.239 179.134 176.870 0.043 0.000 1.087 210 L CA 0.106 54.975 54.840 0.048 0.000 0.874 210 L CB -0.046 42.030 42.059 0.028 0.000 1.114 210 L HN 0.228 nan 8.230 nan 0.000 0.488 211 K N 0.442 120.881 120.400 0.064 0.000 1.991 211 K HA -0.205 4.115 4.320 -0.000 0.000 0.212 211 K C 1.589 178.210 176.600 0.035 0.000 1.049 211 K CA 1.968 58.286 56.287 0.052 0.000 0.932 211 K CB -0.051 32.515 32.500 0.110 0.000 0.717 211 K HN 0.347 nan 8.250 nan 0.000 0.441 212 N N 1.340 120.070 118.700 0.050 0.000 2.018 212 N HA -0.213 4.527 4.740 -0.000 0.000 0.196 212 N C 1.685 177.207 175.510 0.020 0.000 1.043 212 N CA 1.872 54.939 53.050 0.028 0.000 0.856 212 N CB -0.572 37.936 38.487 0.035 0.000 1.042 212 N HN 0.402 nan 8.380 nan 0.000 0.423 213 E N 0.468 120.684 120.200 0.027 0.000 2.208 213 E HA -0.111 4.239 4.350 -0.000 0.000 0.202 213 E C 0.350 176.959 176.600 0.015 0.000 1.014 213 E CA 0.738 57.151 56.400 0.021 0.000 0.819 213 E CB -0.010 29.704 29.700 0.024 0.000 0.735 213 E HN 0.393 nan 8.360 nan 0.000 0.469 214 I N 1.095 121.673 120.570 0.014 0.000 2.389 214 I HA 0.218 4.387 4.170 -0.000 0.000 0.288 214 I C -2.435 173.683 176.117 0.002 0.000 0.999 214 I CA -2.734 58.572 61.300 0.010 0.000 1.129 214 I CB 1.827 39.836 38.000 0.014 0.000 1.288 214 I HN -0.274 nan 8.210 nan 0.000 0.444 215 P HA 0.032 nan 4.420 nan 0.000 0.268 215 P C -0.400 176.898 177.300 -0.004 0.000 1.208 215 P CA 0.113 63.210 63.100 -0.006 0.000 0.777 215 P CB 0.270 31.972 31.700 0.003 0.000 0.875 216 N N -1.026 117.662 118.700 -0.020 0.000 2.716 216 N HA -0.150 4.590 4.740 -0.000 0.000 0.250 216 N C -0.872 174.665 175.510 0.045 0.000 1.033 216 N CA 1.048 54.104 53.050 0.010 0.000 0.727 216 N CB -1.511 37.008 38.487 0.053 0.000 0.950 216 N HN 0.270 nan 8.380 nan 0.000 0.541 217 S N 0.096 115.761 115.700 -0.059 0.000 2.472 217 S HA 0.454 4.924 4.470 -0.000 0.000 0.303 217 S C -0.268 174.276 174.600 -0.094 0.000 1.099 217 S CA -0.612 57.596 58.200 0.013 0.000 1.077 217 S CB 1.877 65.078 63.200 0.001 0.000 1.031 217 S HN 0.207 nan 8.310 nan 0.000 0.487 218 H N 1.487 120.539 119.070 -0.030 0.000 2.690 218 H HA 0.481 5.037 4.556 -0.001 0.000 0.368 218 H C -0.916 174.397 175.328 -0.025 0.000 1.150 218 H CA -0.716 55.321 56.048 -0.018 0.000 1.174 218 H CB 1.718 31.452 29.762 -0.047 0.000 1.684 218 H HN 0.386 nan 8.280 nan 0.000 0.538 219 I N 3.911 124.553 120.570 0.120 0.000 2.359 219 I HA 0.112 4.281 4.170 -0.000 0.000 0.284 219 I C -0.498 175.659 176.117 0.066 0.000 1.018 219 I CA -0.475 60.832 61.300 0.013 0.000 1.173 219 I CB 0.942 38.864 38.000 -0.131 0.000 1.326 219 I HN 0.227 nan 8.210 nan 0.000 0.462 220 L N 5.950 127.190 121.223 0.029 0.000 2.282 220 L HA 0.264 4.603 4.340 -0.000 0.000 0.287 220 L C -0.009 176.867 176.870 0.010 0.000 1.075 220 L CA -0.293 54.565 54.840 0.030 0.000 0.839 220 L CB 0.258 42.318 42.059 0.002 0.000 1.219 220 L HN 0.466 nan 8.230 nan 0.000 0.434 221 D N 2.310 122.745 120.400 0.059 0.000 2.336 221 D HA 0.017 4.657 4.640 -0.000 0.000 0.249 221 D C 1.214 177.527 176.300 0.021 0.000 1.213 221 D CA -0.177 53.868 54.000 0.075 0.000 0.870 221 D CB 1.113 42.041 40.800 0.214 0.000 1.076 221 D HN 0.573 nan 8.370 nan 0.000 0.483 222 Q N 2.910 122.658 119.800 -0.087 0.000 2.364 222 Q HA -0.208 4.132 4.340 -0.000 0.000 0.207 222 Q C 0.405 176.223 176.000 -0.304 0.000 0.970 222 Q CA 1.295 56.954 55.803 -0.239 0.000 0.888 222 Q CB -0.161 28.335 28.738 -0.404 0.000 0.951 222 Q HN 0.620 nan 8.270 nan 0.000 0.469 223 Y N 0.042 120.317 120.300 -0.041 0.000 2.500 223 Y HA 0.242 4.791 4.550 -0.001 0.000 0.270 223 Y C 1.791 177.711 175.900 0.033 0.000 1.134 223 Y CA 0.299 58.378 58.100 -0.036 0.000 1.293 223 Y CB 0.589 39.012 38.460 -0.062 0.000 1.063 223 Y HN 0.063 nan 8.280 nan 0.000 0.534 224 R N -1.472 119.134 120.500 0.176 0.000 2.470 224 R HA 0.090 4.430 4.340 -0.000 0.000 0.210 224 R C 0.169 176.523 176.300 0.091 0.000 0.873 224 R CA -0.089 56.100 56.100 0.148 0.000 1.015 224 R CB 0.035 30.446 30.300 0.185 0.000 1.348 224 R HN -0.038 nan 8.270 nan 0.000 0.650 225 N N 2.016 120.758 118.700 0.069 0.000 2.438 225 N HA 0.033 4.772 4.740 -0.000 0.000 0.267 225 N C 0.755 176.263 175.510 -0.003 0.000 1.222 225 N CA 0.213 53.287 53.050 0.040 0.000 0.930 225 N CB 1.462 39.967 38.487 0.030 0.000 1.083 225 N HN 0.186 nan 8.380 nan 0.000 0.476 226 A N 3.659 126.476 122.820 -0.005 0.000 1.927 226 A HA -0.201 4.118 4.320 -0.000 0.000 0.220 226 A C 2.313 179.843 177.584 -0.090 0.000 1.185 226 A CA 2.004 54.000 52.037 -0.067 0.000 0.639 226 A CB -0.903 18.043 19.000 -0.090 0.000 0.820 226 A HN 0.739 nan 8.150 nan 0.000 0.451 227 S N 0.037 115.705 115.700 -0.053 0.000 2.414 227 S HA -0.310 4.160 4.470 -0.000 0.000 0.241 227 S C 2.115 176.647 174.600 -0.112 0.000 1.079 227 S CA 1.749 59.912 58.200 -0.062 0.000 1.087 227 S CB -0.597 62.581 63.200 -0.036 0.000 0.927 227 S HN 0.847 nan 8.310 nan 0.000 0.456 228 N N 1.217 119.846 118.700 -0.119 0.000 2.084 228 N HA -0.050 4.690 4.740 -0.000 0.000 0.190 228 N C -1.207 174.182 175.510 -0.201 0.000 1.030 228 N CA 1.489 54.434 53.050 -0.175 0.000 0.849 228 N CB -1.240 37.169 38.487 -0.130 0.000 1.012 228 N HN 0.240 nan 8.380 nan 0.000 0.423 229 P HA -0.039 nan 4.420 nan 0.000 0.216 229 P C 2.003 179.242 177.300 -0.102 0.000 1.153 229 P CA 0.761 63.806 63.100 -0.092 0.000 0.848 229 P CB -0.063 31.561 31.700 -0.127 0.000 0.787 230 L N -1.146 119.991 121.223 -0.145 0.000 2.042 230 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 230 L C 2.281 179.153 176.870 0.003 0.000 1.076 230 L CA 1.653 56.431 54.840 -0.103 0.000 0.749 230 L CB -0.821 41.156 42.059 -0.138 0.000 0.893 230 L HN -0.044 nan 8.230 nan 0.000 0.432 231 A N -0.979 121.769 122.820 -0.119 0.000 1.855 231 A HA -0.243 4.076 4.320 -0.000 0.000 0.215 231 A C 1.945 179.470 177.584 -0.099 0.000 1.191 231 A CA 1.409 53.360 52.037 -0.144 0.000 0.613 231 A CB -0.823 18.007 19.000 -0.283 0.000 0.829 231 A HN 0.482 nan 8.150 nan 0.000 0.442 232 H N -2.571 116.511 119.070 0.019 0.000 2.543 232 H HA -0.108 4.447 4.556 -0.000 0.000 0.286 232 H C 1.609 176.956 175.328 0.031 0.000 1.037 232 H CA 1.478 57.530 56.048 0.006 0.000 1.250 232 H CB -0.340 29.415 29.762 -0.013 0.000 1.373 232 H HN 0.747 nan 8.280 nan 0.000 0.580 233 Y N 1.486 121.780 120.300 -0.010 0.000 2.230 233 Y HA -0.054 4.495 4.550 -0.000 0.000 0.294 233 Y C 1.665 177.539 175.900 -0.043 0.000 1.120 233 Y CA 0.972 59.040 58.100 -0.053 0.000 1.129 233 Y CB 0.227 38.625 38.460 -0.102 0.000 1.040 233 Y HN -0.046 nan 8.280 nan 0.000 0.519 234 D N -0.947 119.462 120.400 0.015 0.000 2.149 234 D HA -0.086 4.553 4.640 -0.000 0.000 0.201 234 D C 1.982 178.238 176.300 -0.073 0.000 0.972 234 D CA 2.048 56.011 54.000 -0.061 0.000 0.835 234 D CB -0.184 40.663 40.800 0.078 0.000 0.966 234 D HN 0.556 nan 8.370 nan 0.000 0.476 235 T N -3.465 111.071 114.554 -0.030 0.000 3.286 235 T HA 0.018 4.368 4.350 -0.000 0.000 0.237 235 T C 2.040 176.732 174.700 -0.013 0.000 0.969 235 T CA 0.734 62.821 62.100 -0.021 0.000 1.298 235 T CB -0.750 68.117 68.868 -0.001 0.000 1.053 235 T HN -0.172 nan 8.240 nan 0.000 0.402 236 T N 2.695 117.273 114.554 0.040 0.000 2.685 236 T HA -0.101 4.249 4.350 -0.000 0.000 0.268 236 T C 2.290 176.983 174.700 -0.012 0.000 1.034 236 T CA 1.921 64.048 62.100 0.044 0.000 1.149 236 T CB -0.918 68.032 68.868 0.137 0.000 0.860 236 T HN 0.608 nan 8.240 nan 0.000 0.449 237 A N 1.449 124.251 122.820 -0.029 0.000 1.929 237 A HA -0.089 4.231 4.320 -0.000 0.000 0.216 237 A C 2.098 179.619 177.584 -0.105 0.000 1.176 237 A CA 1.559 53.548 52.037 -0.079 0.000 0.628 237 A CB -0.484 18.436 19.000 -0.133 0.000 0.816 237 A HN 0.334 nan 8.150 nan 0.000 0.444 238 D N -0.236 120.093 120.400 -0.118 0.000 2.269 238 D HA -0.057 4.582 4.640 -0.000 0.000 0.208 238 D C 1.907 178.164 176.300 -0.072 0.000 0.963 238 D CA 0.974 54.909 54.000 -0.108 0.000 0.864 238 D CB -0.145 40.588 40.800 -0.112 0.000 0.936 238 D HN 0.657 nan 8.370 nan 0.000 0.505 239 E N 0.389 120.554 120.200 -0.058 0.000 2.005 239 E HA -0.091 4.259 4.350 -0.000 0.000 0.191 239 E C 2.308 178.877 176.600 -0.051 0.000 0.987 239 E CA 0.384 56.755 56.400 -0.048 0.000 0.814 239 E CB -0.123 29.553 29.700 -0.040 0.000 0.772 239 E HN 0.178 nan 8.360 nan 0.000 0.453 240 I N 1.647 122.186 120.570 -0.051 0.000 2.130 240 I HA -0.398 3.771 4.170 -0.000 0.000 0.241 240 I C 2.555 178.643 176.117 -0.048 0.000 1.023 240 I CA 1.572 62.842 61.300 -0.051 0.000 1.293 240 I CB -0.587 37.382 38.000 -0.053 0.000 1.001 240 I HN 0.124 nan 8.210 nan 0.000 0.407 241 L N -0.591 120.601 121.223 -0.052 0.000 2.046 241 L HA -0.248 4.092 4.340 -0.000 0.000 0.208 241 L C 2.642 179.487 176.870 -0.042 0.000 1.077 241 L CA 1.281 56.093 54.840 -0.046 0.000 0.747 241 L CB -0.701 41.328 42.059 -0.051 0.000 0.896 241 L HN 0.285 nan 8.230 nan 0.000 0.432 242 Q N 0.243 120.016 119.800 -0.045 0.000 2.234 242 Q HA -0.233 4.107 4.340 -0.000 0.000 0.206 242 Q C 2.100 178.078 176.000 -0.037 0.000 0.980 242 Q CA 1.725 57.504 55.803 -0.040 0.000 0.869 242 Q CB -0.012 28.701 28.738 -0.041 0.000 0.912 242 Q HN 0.539 nan 8.270 nan 0.000 0.436 243 Q N -2.062 117.714 119.800 -0.040 0.000 2.134 243 Q HA 0.025 4.365 4.340 -0.000 0.000 0.195 243 Q C 1.968 177.947 176.000 -0.034 0.000 0.958 243 Q CA 1.198 56.978 55.803 -0.039 0.000 0.840 243 Q CB 0.139 28.851 28.738 -0.044 0.000 0.918 243 Q HN 0.373 nan 8.270 nan 0.000 0.467 244 C N 1.907 121.187 119.300 -0.034 0.000 2.511 244 C HA -0.013 4.447 4.460 -0.000 0.000 0.277 244 C C -0.085 174.890 174.990 -0.026 0.000 1.451 244 C CA -0.243 58.757 59.018 -0.030 0.000 1.735 244 C CB -1.224 26.498 27.740 -0.030 0.000 1.704 244 C HN 0.526 nan 8.230 nan 0.000 0.571 245 D N -0.415 119.969 120.400 -0.027 0.000 2.800 245 D HA -0.170 4.470 4.640 -0.000 0.000 0.232 245 D C 1.235 177.522 176.300 -0.022 0.000 1.137 245 D CA 1.395 55.381 54.000 -0.024 0.000 0.718 245 D CB -1.438 39.350 40.800 -0.020 0.000 1.084 245 D HN 0.769 nan 8.370 nan 0.000 0.432 246 G N -0.686 108.099 108.800 -0.025 0.000 2.162 246 G HA2 -0.366 3.593 3.960 -0.000 0.000 0.260 246 G HA3 -0.366 3.593 3.960 -0.000 0.000 0.260 246 G C 0.177 175.066 174.900 -0.019 0.000 0.976 246 G CA 0.800 45.886 45.100 -0.023 0.000 0.655 246 G HN 0.358 nan 8.290 nan 0.000 0.533 247 K N -0.000 120.388 120.400 -0.019 0.000 2.367 247 K HA 0.838 5.157 4.320 -0.000 0.000 0.263 247 K C -0.043 176.546 176.600 -0.019 0.000 1.000 247 K CA -0.189 56.088 56.287 -0.017 0.000 0.891 247 K CB 1.562 34.053 32.500 -0.014 0.000 1.117 247 K HN 0.269 nan 8.250 nan 0.000 0.443 248 L N 1.128 122.340 121.223 -0.018 0.000 2.376 248 L HA 0.504 4.844 4.340 -0.000 0.000 0.258 248 L C -0.237 176.622 176.870 -0.018 0.000 1.013 248 L CA -0.398 54.429 54.840 -0.022 0.000 0.822 248 L CB 2.516 44.559 42.059 -0.026 0.000 1.388 248 L HN 0.603 nan 8.230 nan 0.000 0.413 249 D N 2.577 122.963 120.400 -0.022 0.000 2.594 249 D HA 0.325 4.965 4.640 -0.000 0.000 0.256 249 D C -0.494 175.789 176.300 -0.027 0.000 1.393 249 D CA 0.317 54.306 54.000 -0.019 0.000 0.797 249 D CB 1.633 42.423 40.800 -0.016 0.000 1.110 249 D HN 0.420 nan 8.370 nan 0.000 0.495 250 M N 0.828 120.406 119.600 -0.037 0.000 3.066 250 M HA 0.072 4.552 4.480 -0.000 0.000 0.173 250 M C -2.572 173.689 176.300 -0.066 0.000 0.610 250 M CA -0.407 54.861 55.300 -0.052 0.000 0.952 250 M CB 0.677 33.241 32.600 -0.059 0.000 1.346 250 M HN -0.046 nan 8.290 nan 0.000 0.602 251 L N 4.492 125.665 121.223 -0.083 0.000 2.541 251 L HA 0.719 5.059 4.340 -0.000 0.000 0.266 251 L C -1.786 175.009 176.870 -0.125 0.000 0.966 251 L CA -0.699 54.085 54.840 -0.093 0.000 0.871 251 L CB 1.940 43.951 42.059 -0.081 0.000 1.232 251 L HN 0.576 nan 8.230 nan 0.000 0.408 252 V N 4.564 124.395 119.914 -0.139 0.000 2.348 252 V HA 0.741 4.861 4.120 -0.000 0.000 0.270 252 V C 0.401 176.404 176.094 -0.152 0.000 1.037 252 V CA -0.045 62.150 62.300 -0.174 0.000 0.872 252 V CB 0.990 32.686 31.823 -0.212 0.000 1.002 252 V HN 0.801 nan 8.190 nan 0.000 0.464 253 A N 3.953 126.678 122.820 -0.159 0.000 2.374 253 A HA 0.751 5.071 4.320 -0.000 0.000 0.305 253 A C 0.067 177.577 177.584 -0.123 0.000 1.053 253 A CA -0.580 51.376 52.037 -0.134 0.000 0.726 253 A CB 1.629 20.549 19.000 -0.134 0.000 1.229 253 A HN 0.901 nan 8.150 nan 0.000 0.431 254 S N 1.959 117.609 115.700 -0.083 0.000 2.416 254 S HA 0.475 4.945 4.470 -0.000 0.000 0.287 254 S C 0.229 174.829 174.600 0.001 0.000 1.139 254 S CA -0.586 57.591 58.200 -0.038 0.000 1.058 254 S CB 0.076 63.252 63.200 -0.040 0.000 0.967 254 S HN 0.804 nan 8.310 nan 0.000 0.495 255 V N 2.833 122.785 119.914 0.064 0.000 3.096 255 V HA 0.605 4.724 4.120 -0.000 0.000 0.306 255 V C 1.381 177.551 176.094 0.126 0.000 1.088 255 V CA 0.283 62.654 62.300 0.118 0.000 1.129 255 V CB 0.796 32.788 31.823 0.282 0.000 1.014 255 V HN 1.164 nan 8.190 nan 0.000 0.486 256 G N 0.020 108.883 108.800 0.106 0.000 4.983 256 G HA2 0.344 4.304 3.960 -0.000 0.000 0.209 256 G HA3 0.344 4.304 3.960 -0.000 0.000 0.209 256 G C 0.136 175.057 174.900 0.034 0.000 0.863 256 G CA 0.626 45.789 45.100 0.105 0.000 0.793 256 G HN 0.914 nan 8.290 nan 0.000 0.341 257 T N -1.514 113.056 114.554 0.027 0.000 5.064 257 T HA 0.225 4.575 4.350 -0.000 0.000 0.311 257 T C 1.764 176.470 174.700 0.011 0.000 0.969 257 T CA 1.679 63.735 62.100 -0.073 0.000 0.490 257 T CB -1.166 67.489 68.868 -0.354 0.000 0.752 257 T HN 1.863 nan 8.240 nan 0.000 0.497 258 G N 0.449 109.290 108.800 0.068 0.000 2.189 258 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.267 258 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.267 258 G C 1.339 176.268 174.900 0.047 0.000 0.975 258 G CA 1.155 46.309 45.100 0.090 0.000 0.644 258 G HN 1.125 nan 8.290 nan 0.000 0.537 259 G N 0.387 109.206 108.800 0.031 0.000 2.480 259 G HA2 -0.041 3.918 3.960 -0.000 0.000 0.216 259 G HA3 -0.041 3.918 3.960 -0.000 0.000 0.216 259 G C 1.975 176.997 174.900 0.204 0.000 1.200 259 G CA 2.904 48.060 45.100 0.095 0.000 0.782 259 G HN 1.469 nan 8.290 nan 0.000 0.554 260 T N -0.910 113.681 114.554 0.062 0.000 2.770 260 T HA 0.061 4.411 4.350 -0.000 0.000 0.263 260 T C 2.450 177.101 174.700 -0.080 0.000 1.039 260 T CA 1.051 63.052 62.100 -0.165 0.000 1.142 260 T CB -0.265 68.318 68.868 -0.476 0.000 0.868 260 T HN 0.195 nan 8.240 nan 0.000 0.435 261 I N 1.491 122.017 120.570 -0.073 0.000 2.286 261 I HA -0.190 3.979 4.170 -0.000 0.000 0.248 261 I C 2.303 178.386 176.117 -0.057 0.000 1.115 261 I CA 1.461 62.713 61.300 -0.080 0.000 1.392 261 I CB -0.358 37.578 38.000 -0.107 0.000 1.065 261 I HN 0.298 nan 8.210 nan 0.000 0.418 262 T N 0.428 114.963 114.554 -0.033 0.000 2.639 262 T HA -0.095 4.255 4.350 -0.000 0.000 0.261 262 T C 1.768 176.407 174.700 -0.102 0.000 1.053 262 T CA 1.383 63.444 62.100 -0.066 0.000 1.158 262 T CB -1.109 67.722 68.868 -0.062 0.000 0.863 262 T HN 0.579 nan 8.240 nan 0.000 0.413 263 G N 1.481 110.256 108.800 -0.041 0.000 2.529 263 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.219 263 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.219 263 G C 1.538 176.514 174.900 0.126 0.000 1.177 263 G CA 1.023 46.148 45.100 0.041 0.000 0.773 263 G HN 0.484 nan 8.290 nan 0.000 0.573 264 I N 1.256 121.859 120.570 0.054 0.000 2.072 264 I HA -0.155 4.015 4.170 -0.000 0.000 0.235 264 I C 3.351 179.472 176.117 0.007 0.000 1.058 264 I CA 1.017 62.327 61.300 0.016 0.000 1.320 264 I CB -0.664 37.318 38.000 -0.030 0.000 1.047 264 I HN 0.279 nan 8.210 nan 0.000 0.397 265 A N 1.094 123.899 122.820 -0.024 0.000 1.883 265 A HA -0.357 3.963 4.320 -0.000 0.000 0.222 265 A C 2.362 179.955 177.584 0.014 0.000 1.339 265 A CA 2.718 54.745 52.037 -0.017 0.000 0.692 265 A CB -1.177 17.800 19.000 -0.038 0.000 0.845 265 A HN 0.376 nan 8.150 nan 0.000 0.467 266 R N -0.939 119.509 120.500 -0.087 0.000 2.133 266 R HA -0.253 4.086 4.340 -0.000 0.000 0.245 266 R C 2.400 178.804 176.300 0.175 0.000 1.137 266 R CA 2.088 58.062 56.100 -0.210 0.000 0.947 266 R CB -0.377 29.341 30.300 -0.970 0.000 0.865 266 R HN 0.587 nan 8.270 nan 0.000 0.437 267 K N 1.249 121.800 120.400 0.251 0.000 1.978 267 K HA -0.139 4.181 4.320 -0.000 0.000 0.214 267 K C 1.973 178.624 176.600 0.085 0.000 1.049 267 K CA 1.586 57.956 56.287 0.138 0.000 0.939 267 K CB -0.683 31.710 32.500 -0.177 0.000 0.721 267 K HN 0.114 nan 8.250 nan 0.000 0.441 268 L N 0.698 121.948 121.223 0.044 0.000 2.081 268 L HA -0.230 4.110 4.340 -0.000 0.000 0.212 268 L C 2.393 179.307 176.870 0.073 0.000 1.080 268 L CA 1.413 56.273 54.840 0.033 0.000 0.754 268 L CB -0.392 41.672 42.059 0.008 0.000 0.893 268 L HN 0.218 nan 8.230 nan 0.000 0.433 269 K N -0.126 120.350 120.400 0.126 0.000 2.209 269 K HA -0.163 4.157 4.320 -0.000 0.000 0.204 269 K C 1.842 178.535 176.600 0.154 0.000 1.048 269 K CA 1.208 57.586 56.287 0.152 0.000 0.940 269 K CB -0.030 32.613 32.500 0.237 0.000 0.729 269 K HN 0.518 nan 8.250 nan 0.000 0.451 270 E N 0.265 120.577 120.200 0.187 0.000 2.024 270 E HA -0.078 4.271 4.350 -0.000 0.000 0.190 270 E C 1.957 178.607 176.600 0.084 0.000 0.974 270 E CA 0.698 57.196 56.400 0.163 0.000 0.810 270 E CB 0.164 30.004 29.700 0.232 0.000 0.775 270 E HN 0.012 nan 8.360 nan 0.000 0.453 271 K N 0.185 120.616 120.400 0.053 0.000 2.076 271 K HA 0.005 4.324 4.320 -0.000 0.000 0.204 271 K C 1.251 177.859 176.600 0.014 0.000 1.051 271 K CA 0.486 56.784 56.287 0.017 0.000 0.949 271 K CB -0.290 32.202 32.500 -0.014 0.000 0.726 271 K HN 0.155 nan 8.250 nan 0.000 0.443 272 C N 4.298 123.608 119.300 0.017 0.000 3.273 272 C HA 0.371 4.831 4.460 -0.000 0.000 0.227 272 C C -1.513 173.490 174.990 0.021 0.000 1.409 272 C CA -1.971 57.054 59.018 0.011 0.000 1.516 272 C CB 0.086 27.824 27.740 -0.002 0.000 1.853 272 C HN 0.207 nan 8.230 nan 0.000 0.472 273 P HA -0.080 nan 4.420 nan 0.000 0.220 273 P C 1.576 178.891 177.300 0.025 0.000 1.144 273 P CA 2.003 65.125 63.100 0.037 0.000 0.800 273 P CB -0.013 31.709 31.700 0.035 0.000 0.772 274 G N -0.463 108.347 108.800 0.015 0.000 2.498 274 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.219 274 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.219 274 G C 0.968 175.871 174.900 0.005 0.000 1.119 274 G CA 0.177 45.283 45.100 0.009 0.000 0.766 274 G HN 0.423 nan 8.290 nan 0.000 0.552 275 C N -0.211 119.091 119.300 0.003 0.000 2.560 275 C HA 0.739 5.198 4.460 -0.000 0.000 0.334 275 C C 0.382 175.369 174.990 -0.005 0.000 1.404 275 C CA -0.898 58.116 59.018 -0.006 0.000 2.410 275 C CB 0.356 28.089 27.740 -0.012 0.000 2.268 275 C HN 0.398 nan 8.230 nan 0.000 0.673 276 R N 2.616 123.105 120.500 -0.018 0.000 2.510 276 R HA 0.451 4.791 4.340 -0.000 0.000 0.294 276 R C -0.980 175.291 176.300 -0.048 0.000 1.056 276 R CA -0.526 55.561 56.100 -0.021 0.000 0.918 276 R CB 1.095 31.387 30.300 -0.013 0.000 1.187 276 R HN 0.610 nan 8.270 nan 0.000 0.437 277 I N 4.480 125.015 120.570 -0.058 0.000 2.638 277 I HA 0.291 4.461 4.170 -0.000 0.000 0.286 277 I C 0.481 176.507 176.117 -0.151 0.000 1.088 277 I CA -0.209 61.029 61.300 -0.104 0.000 1.397 277 I CB 0.595 38.532 38.000 -0.104 0.000 1.414 277 I HN 0.436 nan 8.210 nan 0.000 0.566 278 I N 3.655 124.106 120.570 -0.199 0.000 2.582 278 I HA 0.434 4.603 4.170 -0.000 0.000 0.292 278 I C 0.417 176.320 176.117 -0.357 0.000 1.066 278 I CA -0.394 60.767 61.300 -0.231 0.000 1.053 278 I CB 1.675 39.561 38.000 -0.190 0.000 1.241 278 I HN 0.593 nan 8.210 nan 0.000 0.421 279 G N 4.803 113.264 108.800 -0.564 0.000 2.343 279 G HA2 0.577 4.536 3.960 -0.000 0.000 0.319 279 G HA3 0.577 4.536 3.960 -0.000 0.000 0.319 279 G C -0.893 173.907 174.900 -0.165 0.000 1.126 279 G CA -0.327 44.325 45.100 -0.748 0.000 0.889 279 G HN 0.311 nan 8.290 nan 0.000 0.457 280 V N 2.545 122.442 119.914 -0.029 0.000 2.417 280 V HA 0.472 4.592 4.120 -0.000 0.000 0.291 280 V C -0.892 175.305 176.094 0.171 0.000 1.024 280 V CA -0.564 61.784 62.300 0.079 0.000 0.861 280 V CB 1.718 33.518 31.823 -0.037 0.000 0.985 280 V HN 0.789 nan 8.190 nan 0.000 0.436 281 D N 5.839 126.355 120.400 0.194 0.000 2.896 281 D HA 0.502 5.142 4.640 -0.000 0.000 0.241 281 D C -2.879 173.421 176.300 -0.000 0.000 1.188 281 D CA -1.589 52.495 54.000 0.139 0.000 0.879 281 D CB 3.486 44.424 40.800 0.230 0.000 1.553 281 D HN 0.262 nan 8.370 nan 0.000 0.515 282 P HA 0.163 nan 4.420 nan 0.000 0.279 282 P C -0.529 176.690 177.300 -0.134 0.000 1.239 282 P CA -0.296 62.636 63.100 -0.281 0.000 0.789 282 P CB 0.886 32.115 31.700 -0.785 0.000 0.933 283 E N 1.052 121.216 120.200 -0.059 0.000 2.442 283 E HA 0.254 4.603 4.350 -0.000 0.000 0.262 283 E C 1.152 177.834 176.600 0.138 0.000 1.004 283 E CA 0.917 57.335 56.400 0.030 0.000 0.928 283 E CB -0.253 29.463 29.700 0.027 0.000 0.937 283 E HN 0.814 nan 8.360 nan 0.000 0.446 284 G N 1.891 110.768 108.800 0.129 0.000 2.144 284 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.218 284 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.218 284 G C 0.103 175.123 174.900 0.200 0.000 0.988 284 G CA 0.158 45.359 45.100 0.168 0.000 0.659 284 G HN 0.499 nan 8.290 nan 0.000 0.522 285 S N -0.785 115.007 115.700 0.154 0.000 2.566 285 S HA 0.759 5.229 4.470 -0.000 0.000 0.298 285 S C 1.056 175.684 174.600 0.047 0.000 1.083 285 S CA -0.246 58.038 58.200 0.140 0.000 0.978 285 S CB 1.215 64.499 63.200 0.140 0.000 1.073 285 S HN 1.060 nan 8.310 nan 0.000 0.491 286 I N 1.158 121.745 120.570 0.029 0.000 4.081 286 I HA 0.285 4.455 4.170 -0.000 0.000 0.333 286 I C 0.291 176.331 176.117 -0.128 0.000 1.413 286 I CA -0.144 61.132 61.300 -0.040 0.000 1.110 286 I CB 0.048 38.036 38.000 -0.020 0.000 1.082 286 I HN 0.399 nan 8.210 nan 0.000 0.402 287 L N 2.415 123.547 121.223 -0.152 0.000 2.056 287 L HA 0.157 4.497 4.340 -0.000 0.000 0.207 287 L C 1.950 178.269 176.870 -0.918 0.000 1.078 287 L CA 1.302 55.920 54.840 -0.371 0.000 0.749 287 L CB -1.233 40.701 42.059 -0.208 0.000 0.901 287 L HN 0.359 nan 8.230 nan 0.000 0.433 288 A N 0.141 122.493 122.820 -0.780 0.000 2.632 288 A HA -0.150 4.169 4.320 -0.000 0.000 0.231 288 A C 1.465 178.565 177.584 -0.806 0.000 1.027 288 A CA 0.680 52.266 52.037 -0.751 0.000 0.759 288 A CB 0.014 18.900 19.000 -0.189 0.000 0.939 288 A HN 0.444 nan 8.150 nan 0.000 0.505 289 E N 1.155 120.865 120.200 -0.818 0.000 2.228 289 E HA 0.060 4.410 4.350 -0.000 0.000 0.197 289 E C -1.662 174.840 176.600 -0.163 0.000 0.909 289 E CA -0.167 55.959 56.400 -0.457 0.000 0.911 289 E CB -0.638 28.834 29.700 -0.379 0.000 0.887 289 E HN 0.490 nan 8.360 nan 0.000 0.481 290 P HA -0.086 nan 4.420 nan 0.000 0.253 290 P C -0.103 177.142 177.300 -0.090 0.000 1.159 290 P CA 0.890 63.957 63.100 -0.054 0.000 0.779 290 P CB 0.058 31.738 31.700 -0.033 0.000 0.745 291 E N 2.337 122.482 120.200 -0.092 0.000 2.526 291 E HA -0.159 4.191 4.350 -0.000 0.000 0.198 291 E C 0.485 177.044 176.600 -0.068 0.000 1.091 291 E CA 0.371 56.711 56.400 -0.101 0.000 0.880 291 E CB 0.084 29.726 29.700 -0.096 0.000 0.873 291 E HN 0.512 nan 8.360 nan 0.000 0.527 292 E N -0.571 119.596 120.200 -0.055 0.000 2.368 292 E HA 0.030 4.380 4.350 -0.000 0.000 0.188 292 E C 0.901 177.476 176.600 -0.041 0.000 1.061 292 E CA 0.073 56.448 56.400 -0.040 0.000 0.933 292 E CB 0.213 29.895 29.700 -0.031 0.000 1.091 292 E HN 0.248 nan 8.360 nan 0.000 0.458 293 L N 0.392 121.584 121.223 -0.051 0.000 2.693 293 L HA 0.238 4.578 4.340 -0.000 0.000 0.235 293 L C 0.488 177.336 176.870 -0.037 0.000 1.127 293 L CA 0.009 54.822 54.840 -0.045 0.000 0.914 293 L CB 0.067 42.096 42.059 -0.050 0.000 1.193 293 L HN 0.226 nan 8.230 nan 0.000 0.502 294 N N 0.066 118.742 118.700 -0.040 0.000 2.453 294 N HA 0.059 4.799 4.740 -0.000 0.000 0.270 294 N C 0.320 175.820 175.510 -0.017 0.000 1.195 294 N CA -0.128 52.906 53.050 -0.028 0.000 0.902 294 N CB 0.634 39.099 38.487 -0.037 0.000 1.186 294 N HN 0.078 nan 8.380 nan 0.000 0.510 295 Q N 0.897 120.688 119.800 -0.015 0.000 2.201 295 Q HA 0.141 4.481 4.340 -0.000 0.000 0.236 295 Q C -0.045 175.952 176.000 -0.004 0.000 0.857 295 Q CA -0.056 55.741 55.803 -0.010 0.000 1.025 295 Q CB 0.068 28.798 28.738 -0.014 0.000 1.124 295 Q HN 0.156 nan 8.270 nan 0.000 0.473 296 T N 0.618 115.171 114.554 -0.001 0.000 2.901 296 T HA 0.056 4.406 4.350 -0.000 0.000 0.301 296 T C 0.116 174.820 174.700 0.008 0.000 1.012 296 T CA -0.098 62.005 62.100 0.005 0.000 1.135 296 T CB 0.441 69.314 68.868 0.009 0.000 0.936 296 T HN 0.217 nan 8.240 nan 0.000 0.539 297 E N 3.862 124.067 120.200 0.008 0.000 2.222 297 E HA 0.112 4.462 4.350 -0.000 0.000 0.312 297 E C -0.200 176.409 176.600 0.015 0.000 1.263 297 E CA -0.231 56.174 56.400 0.009 0.000 1.356 297 E CB 0.210 29.914 29.700 0.006 0.000 1.180 297 E HN 0.389 nan 8.360 nan 0.000 0.494 298 Q N 0.200 120.014 119.800 0.023 0.000 2.266 298 Q HA 0.260 4.599 4.340 -0.000 0.000 0.261 298 Q C 0.256 176.278 176.000 0.036 0.000 0.985 298 Q CA -0.069 55.758 55.803 0.039 0.000 0.873 298 Q CB 1.828 30.602 28.738 0.059 0.000 1.306 298 Q HN 0.120 nan 8.270 nan 0.000 0.447 299 T N 0.004 114.578 114.554 0.032 0.000 3.238 299 T HA 0.255 4.605 4.350 -0.000 0.000 0.242 299 T C -0.644 174.038 174.700 -0.031 0.000 0.980 299 T CA 0.825 62.927 62.100 0.003 0.000 1.235 299 T CB 0.451 69.316 68.868 -0.005 0.000 1.069 299 T HN 0.811 nan 8.240 nan 0.000 0.407 300 T N 1.209 115.737 114.554 -0.044 0.000 2.993 300 T HA 0.689 5.039 4.350 -0.000 0.000 0.312 300 T C -1.331 173.326 174.700 -0.072 0.000 1.115 300 T CA -1.005 61.003 62.100 -0.154 0.000 1.027 300 T CB 1.575 70.367 68.868 -0.127 0.000 1.116 300 T HN 0.342 nan 8.240 nan 0.000 0.464 301 Y N 0.108 120.428 120.300 0.033 0.000 2.675 301 Y HA 0.844 5.393 4.550 -0.001 0.000 0.328 301 Y C 0.703 176.635 175.900 0.053 0.000 1.092 301 Y CA -1.649 56.464 58.100 0.022 0.000 1.190 301 Y CB 0.881 39.343 38.460 0.002 0.000 1.350 301 Y HN 0.492 nan 8.280 nan 0.000 0.525 302 E N -0.031 120.371 120.200 0.337 0.000 2.465 302 E HA 0.148 4.498 4.350 -0.000 0.000 0.209 302 E C 0.006 176.791 176.600 0.308 0.000 0.951 302 E CA 0.279 56.868 56.400 0.315 0.000 0.997 302 E CB 0.784 30.680 29.700 0.326 0.000 1.025 302 E HN 0.487 nan 8.360 nan 0.000 0.500 303 V N 3.708 123.698 119.914 0.127 0.000 2.180 303 V HA -0.002 4.118 4.120 -0.000 0.000 0.238 303 V C 0.519 176.730 176.094 0.195 0.000 1.337 303 V CA 0.215 62.514 62.300 -0.002 0.000 1.338 303 V CB -1.205 30.446 31.823 -0.287 0.000 1.431 303 V HN 0.024 nan 8.190 nan 0.000 0.498 304 E N 3.022 123.448 120.200 0.376 0.000 2.606 304 E HA 0.231 4.581 4.350 -0.000 0.000 0.248 304 E C 1.283 178.080 176.600 0.327 0.000 1.005 304 E CA 0.936 57.563 56.400 0.378 0.000 0.946 304 E CB 0.331 30.257 29.700 0.376 0.000 0.928 304 E HN 0.863 nan 8.360 nan 0.000 0.494 305 G N 3.178 112.128 108.800 0.249 0.000 2.699 305 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.198 305 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.198 305 G C 0.328 175.315 174.900 0.146 0.000 1.033 305 G CA -0.056 45.150 45.100 0.177 0.000 0.728 305 G HN 0.536 nan 8.290 nan 0.000 0.484 306 I N -0.443 120.199 120.570 0.120 0.000 3.100 306 I HA 0.781 4.950 4.170 -0.000 0.000 0.312 306 I C 0.948 177.121 176.117 0.093 0.000 1.063 306 I CA -0.884 60.456 61.300 0.068 0.000 1.031 306 I CB 1.409 39.394 38.000 -0.025 0.000 1.243 306 I HN 1.523 nan 8.210 nan 0.000 0.483 307 G N 0.925 109.793 108.800 0.114 0.000 2.797 307 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.686 307 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.686 307 G C -1.554 173.603 174.900 0.428 0.000 1.452 307 G CA -0.334 44.881 45.100 0.192 0.000 0.986 307 G HN 0.974 nan 8.290 nan 0.000 0.595 308 Y N 0.910 121.327 120.300 0.195 0.000 2.571 308 Y HA 0.490 5.040 4.550 -0.001 0.000 0.341 308 Y C 0.993 176.982 175.900 0.148 0.000 1.076 308 Y CA -0.434 57.762 58.100 0.161 0.000 1.029 308 Y CB 1.548 40.090 38.460 0.137 0.000 1.308 308 Y HN 0.645 nan 8.280 nan 0.000 0.461 309 D N 1.136 121.281 120.400 -0.426 0.000 2.347 309 D HA 0.069 4.708 4.640 -0.000 0.000 0.213 309 D C -0.231 176.145 176.300 0.128 0.000 0.985 309 D CA 0.890 54.802 54.000 -0.146 0.000 0.879 309 D CB 0.040 40.735 40.800 -0.176 0.000 0.919 309 D HN 0.217 nan 8.370 nan 0.000 0.526 310 F N -0.481 119.319 119.950 -0.251 0.000 2.603 310 F HA 0.450 4.977 4.527 -0.000 0.000 0.317 310 F C -0.064 175.902 175.800 0.277 0.000 1.066 310 F CA -1.765 56.264 58.000 0.048 0.000 0.941 310 F CB 1.890 40.979 39.000 0.148 0.000 1.291 310 F HN -0.359 nan 8.300 nan 0.000 0.472 311 I N 3.970 124.785 120.570 0.407 0.000 2.308 311 I HA 0.189 4.359 4.170 -0.000 0.000 0.293 311 I C -2.185 174.105 176.117 0.288 0.000 1.078 311 I CA -1.752 59.717 61.300 0.282 0.000 1.292 311 I CB 0.647 38.736 38.000 0.148 0.000 1.423 311 I HN 0.101 nan 8.210 nan 0.000 0.493 312 P HA -0.069 nan 4.420 nan 0.000 0.267 312 P C 0.947 178.359 177.300 0.186 0.000 1.201 312 P CA 0.233 63.480 63.100 0.245 0.000 0.775 312 P CB 0.519 32.363 31.700 0.240 0.000 0.854 313 T N -1.785 112.876 114.554 0.178 0.000 3.023 313 T HA 0.002 4.351 4.350 -0.000 0.000 0.266 313 T C 0.664 175.428 174.700 0.106 0.000 1.093 313 T CA 0.479 62.660 62.100 0.134 0.000 1.129 313 T CB -0.572 68.374 68.868 0.130 0.000 0.899 313 T HN 0.236 nan 8.240 nan 0.000 0.491 314 V N 0.681 120.657 119.914 0.103 0.000 2.288 314 V HA 0.828 4.948 4.120 -0.000 0.000 0.266 314 V C -0.747 175.387 176.094 0.067 0.000 1.048 314 V CA -1.087 61.246 62.300 0.055 0.000 0.842 314 V CB -0.227 31.609 31.823 0.021 0.000 1.064 314 V HN 0.478 nan 8.190 nan 0.000 0.472 315 L N 2.515 123.780 121.223 0.069 0.000 3.490 315 L HA 0.601 4.940 4.340 -0.000 0.000 0.238 315 L C -2.178 174.755 176.870 0.105 0.000 0.998 315 L CA -0.005 54.892 54.840 0.095 0.000 1.044 315 L CB 1.974 44.120 42.059 0.145 0.000 1.618 315 L HN 0.742 nan 8.230 nan 0.000 0.438 316 D N 2.791 123.261 120.400 0.116 0.000 2.330 316 D HA 0.378 5.018 4.640 -0.000 0.000 0.249 316 D C 0.389 176.802 176.300 0.188 0.000 1.306 316 D CA -0.367 53.714 54.000 0.136 0.000 0.956 316 D CB 1.213 42.076 40.800 0.105 0.000 1.261 316 D HN 0.711 nan 8.370 nan 0.000 0.544 317 R N 0.626 121.276 120.500 0.250 0.000 2.341 317 R HA -0.019 4.321 4.340 -0.000 0.000 0.213 317 R C 1.553 178.018 176.300 0.276 0.000 1.082 317 R CA 1.085 57.413 56.100 0.379 0.000 1.017 317 R CB -0.053 30.481 30.300 0.390 0.000 0.860 317 R HN 0.283 nan 8.270 nan 0.000 0.473 318 T N -0.029 114.647 114.554 0.204 0.000 2.951 318 T HA -0.043 4.306 4.350 -0.000 0.000 0.268 318 T C 1.525 176.327 174.700 0.169 0.000 1.073 318 T CA 1.081 63.288 62.100 0.179 0.000 1.134 318 T CB 0.079 69.054 68.868 0.179 0.000 0.884 318 T HN 0.244 nan 8.240 nan 0.000 0.479 319 V N -0.807 119.200 119.914 0.156 0.000 3.170 319 V HA 0.506 4.626 4.120 -0.000 0.000 0.354 319 V C -0.165 175.954 176.094 0.042 0.000 1.350 319 V CA -0.647 61.727 62.300 0.122 0.000 1.244 319 V CB -0.620 31.261 31.823 0.098 0.000 1.222 319 V HN 0.113 nan 8.190 nan 0.000 0.478 320 V N 0.849 120.787 119.914 0.039 0.000 2.482 320 V HA 0.458 4.578 4.120 -0.000 0.000 0.295 320 V C -0.010 176.059 176.094 -0.041 0.000 1.026 320 V CA -0.255 61.990 62.300 -0.091 0.000 0.856 320 V CB 1.682 33.385 31.823 -0.200 0.000 1.001 320 V HN 0.349 nan 8.190 nan 0.000 0.424 321 D N 2.739 123.100 120.400 -0.065 0.000 2.349 321 D HA 0.125 4.765 4.640 -0.000 0.000 0.215 321 D C 0.538 176.842 176.300 0.006 0.000 1.016 321 D CA 0.686 54.684 54.000 -0.003 0.000 0.870 321 D CB 0.642 41.445 40.800 0.005 0.000 0.917 321 D HN 0.540 nan 8.370 nan 0.000 0.524 322 K N -0.653 119.698 120.400 -0.082 0.000 2.598 322 K HA 0.285 4.605 4.320 -0.000 0.000 0.271 322 K C -2.083 174.447 176.600 -0.116 0.000 0.947 322 K CA -0.649 55.643 56.287 0.008 0.000 0.854 322 K CB 1.235 33.806 32.500 0.118 0.000 1.401 322 K HN -0.209 nan 8.250 nan 0.000 0.415 323 W N 2.940 124.281 121.300 0.069 0.000 2.706 323 W HA 0.611 5.271 4.660 -0.001 0.000 0.346 323 W C -0.983 175.560 176.519 0.041 0.000 1.071 323 W CA -0.420 56.985 57.345 0.100 0.000 1.206 323 W CB 1.294 30.770 29.460 0.028 0.000 1.413 323 W HN 0.267 nan 8.180 nan 0.000 0.542 324 F N 2.968 123.021 119.950 0.172 0.000 2.579 324 F HA 0.335 4.862 4.527 -0.001 0.000 0.325 324 F C 0.239 176.082 175.800 0.071 0.000 1.162 324 F CA -1.394 56.648 58.000 0.070 0.000 0.946 324 F CB 1.087 40.075 39.000 -0.021 0.000 1.211 324 F HN -0.076 nan 8.300 nan 0.000 0.447 325 K N 1.535 122.035 120.400 0.167 0.000 2.180 325 K HA 0.629 4.949 4.320 -0.000 0.000 0.251 325 K C -0.428 176.209 176.600 0.062 0.000 1.014 325 K CA -0.316 56.029 56.287 0.096 0.000 0.913 325 K CB 1.084 33.607 32.500 0.039 0.000 1.008 325 K HN 0.543 nan 8.250 nan 0.000 0.490 326 S N 0.719 116.415 115.700 -0.006 0.000 2.603 326 S HA 0.173 4.643 4.470 -0.000 0.000 0.274 326 S C -0.527 174.014 174.600 -0.099 0.000 1.168 326 S CA -1.123 57.041 58.200 -0.060 0.000 0.963 326 S CB 1.157 64.298 63.200 -0.098 0.000 1.078 326 S HN 0.730 nan 8.310 nan 0.000 0.477 327 N N 1.022 119.671 118.700 -0.085 0.000 2.364 327 N HA 0.278 5.018 4.740 -0.000 0.000 0.264 327 N C 0.591 176.016 175.510 -0.142 0.000 1.263 327 N CA -0.301 52.697 53.050 -0.087 0.000 0.959 327 N CB 0.257 38.719 38.487 -0.040 0.000 1.204 327 N HN 0.390 nan 8.380 nan 0.000 0.550 328 D N -0.648 119.671 120.400 -0.136 0.000 2.075 328 D HA -0.186 4.453 4.640 -0.000 0.000 0.196 328 D C 1.396 177.566 176.300 -0.216 0.000 0.985 328 D CA 1.421 55.274 54.000 -0.246 0.000 0.834 328 D CB -0.373 40.334 40.800 -0.156 0.000 0.987 328 D HN 0.782 nan 8.370 nan 0.000 0.452 329 E N 0.154 120.311 120.200 -0.071 0.000 2.136 329 E HA -0.282 4.068 4.350 -0.000 0.000 0.208 329 E C 1.973 178.599 176.600 0.044 0.000 1.035 329 E CA 1.763 58.175 56.400 0.019 0.000 0.838 329 E CB -0.009 29.720 29.700 0.048 0.000 0.748 329 E HN 0.385 nan 8.360 nan 0.000 0.459 330 E N -0.496 119.707 120.200 0.005 0.000 2.007 330 E HA -0.238 4.111 4.350 -0.000 0.000 0.194 330 E C 2.139 178.777 176.600 0.062 0.000 0.999 330 E CA 0.830 57.257 56.400 0.046 0.000 0.811 330 E CB -0.291 29.357 29.700 -0.086 0.000 0.762 330 E HN 0.380 nan 8.360 nan 0.000 0.450 331 A N 1.115 123.876 122.820 -0.097 0.000 1.929 331 A HA -0.256 4.063 4.320 -0.000 0.000 0.221 331 A C 2.052 179.652 177.584 0.026 0.000 1.211 331 A CA 1.800 53.769 52.037 -0.115 0.000 0.657 331 A CB -1.231 17.597 19.000 -0.287 0.000 0.827 331 A HN 0.322 nan 8.150 nan 0.000 0.462 332 F N 0.086 119.933 119.950 -0.171 0.000 2.206 332 F HA -0.170 4.356 4.527 -0.000 0.000 0.298 332 F C 3.054 178.782 175.800 -0.120 0.000 1.090 332 F CA 1.122 58.918 58.000 -0.339 0.000 1.323 332 F CB -0.416 38.488 39.000 -0.160 0.000 1.028 332 F HN 0.490 nan 8.300 nan 0.000 0.492 333 T N -1.037 113.662 114.554 0.243 0.000 2.643 333 T HA -0.254 4.096 4.350 -0.000 0.000 0.264 333 T C 1.681 176.445 174.700 0.107 0.000 1.045 333 T CA 1.266 63.472 62.100 0.178 0.000 1.155 333 T CB -1.119 67.861 68.868 0.187 0.000 0.863 333 T HN 0.079 nan 8.240 nan 0.000 0.420 334 F N 2.509 122.480 119.950 0.034 0.000 2.126 334 F HA 0.136 4.663 4.527 -0.000 0.000 0.299 334 F C 3.054 178.853 175.800 -0.001 0.000 1.096 334 F CA 0.770 58.779 58.000 0.014 0.000 1.255 334 F CB -1.088 37.893 39.000 -0.033 0.000 0.997 334 F HN 0.309 nan 8.300 nan 0.000 0.479 335 A N 0.132 123.011 122.820 0.099 0.000 1.917 335 A HA -0.237 4.083 4.320 -0.000 0.000 0.219 335 A C 2.288 179.970 177.584 0.163 0.000 1.182 335 A CA 1.904 53.938 52.037 -0.005 0.000 0.633 335 A CB -0.691 17.986 19.000 -0.538 0.000 0.819 335 A HN 0.356 nan 8.150 nan 0.000 0.448 336 R N -1.678 118.947 120.500 0.208 0.000 2.189 336 R HA 0.108 4.447 4.340 -0.000 0.000 0.218 336 R C 2.114 178.452 176.300 0.063 0.000 1.074 336 R CA 1.134 57.360 56.100 0.209 0.000 0.991 336 R CB -0.249 30.184 30.300 0.222 0.000 0.883 336 R HN 0.644 nan 8.270 nan 0.000 0.457 337 M N 0.296 119.895 119.600 -0.002 0.000 2.349 337 M HA -0.022 4.457 4.480 -0.000 0.000 0.266 337 M C 1.358 177.648 176.300 -0.017 0.000 1.076 337 M CA 1.293 56.549 55.300 -0.074 0.000 1.126 337 M CB 0.377 32.813 32.600 -0.272 0.000 1.392 337 M HN 0.119 nan 8.290 nan 0.000 0.440 338 L N -0.601 120.638 121.223 0.027 0.000 2.509 338 L HA 0.016 4.356 4.340 -0.000 0.000 0.222 338 L C 1.781 178.665 176.870 0.023 0.000 1.123 338 L CA 0.223 55.090 54.840 0.045 0.000 0.856 338 L CB -0.150 41.951 42.059 0.069 0.000 0.985 338 L HN 0.331 nan 8.230 nan 0.000 0.456 339 I N -0.571 120.008 120.570 0.015 0.000 2.703 339 I HA -0.060 4.110 4.170 -0.000 0.000 0.259 339 I C 2.420 178.528 176.117 -0.016 0.000 1.151 339 I CA 0.817 62.107 61.300 -0.016 0.000 1.470 339 I CB -0.047 37.937 38.000 -0.027 0.000 1.112 339 I HN 0.156 nan 8.210 nan 0.000 0.437 340 A N -0.184 122.632 122.820 -0.007 0.000 1.993 340 A HA 0.030 4.349 4.320 -0.000 0.000 0.207 340 A C 2.183 179.766 177.584 -0.002 0.000 1.224 340 A CA 0.231 52.262 52.037 -0.009 0.000 0.749 340 A CB -0.014 18.978 19.000 -0.012 0.000 0.884 340 A HN 0.255 nan 8.150 nan 0.000 0.467 341 Q N -0.318 119.483 119.800 0.002 0.000 2.061 341 Q HA -0.046 4.294 4.340 -0.000 0.000 0.195 341 Q C 1.335 177.348 176.000 0.022 0.000 0.967 341 Q CA 1.099 56.907 55.803 0.008 0.000 0.829 341 Q CB -0.077 28.665 28.738 0.007 0.000 0.900 341 Q HN 0.540 nan 8.270 nan 0.000 0.450 342 E N -0.713 119.508 120.200 0.035 0.000 2.400 342 E HA 0.049 4.399 4.350 -0.000 0.000 0.195 342 E C 1.068 177.705 176.600 0.062 0.000 1.012 342 E CA 0.738 57.170 56.400 0.053 0.000 0.875 342 E CB 0.707 30.450 29.700 0.073 0.000 0.859 342 E HN 0.546 nan 8.360 nan 0.000 0.498 343 G N 1.621 110.448 108.800 0.045 0.000 2.159 343 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.256 343 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.256 343 G C 0.249 175.183 174.900 0.056 0.000 0.977 343 G CA 0.269 45.395 45.100 0.044 0.000 0.652 343 G HN 0.205 nan 8.290 nan 0.000 0.531 344 L N 0.691 121.955 121.223 0.068 0.000 2.360 344 L HA 0.407 4.746 4.340 -0.000 0.000 0.276 344 L C 1.157 177.906 176.870 -0.201 0.000 1.121 344 L CA -0.373 54.499 54.840 0.053 0.000 0.845 344 L CB 0.875 43.043 42.059 0.182 0.000 1.143 344 L HN 0.060 nan 8.230 nan 0.000 0.452 345 L N 4.644 125.579 121.223 -0.479 0.000 2.719 345 L HA 0.212 4.552 4.340 -0.000 0.000 0.236 345 L C 0.258 176.620 176.870 -0.848 0.000 1.285 345 L CA -0.524 53.995 54.840 -0.535 0.000 1.222 345 L CB -0.484 41.317 42.059 -0.430 0.000 1.493 345 L HN 0.748 nan 8.230 nan 0.000 0.415 346 C N -2.168 116.730 119.300 -0.669 0.000 2.451 346 C HA 0.964 5.423 4.460 -0.000 0.000 0.391 346 C C 1.076 175.938 174.990 -0.212 0.000 1.286 346 C CA -0.624 58.078 59.018 -0.526 0.000 1.935 346 C CB 0.629 28.204 27.740 -0.275 0.000 2.188 346 C HN 0.506 nan 8.230 nan 0.000 0.523 347 G N -0.404 108.286 108.800 -0.183 0.000 2.671 347 G HA2 0.490 4.450 3.960 -0.000 0.000 0.275 347 G HA3 0.490 4.450 3.960 -0.000 0.000 0.275 347 G C 0.952 175.657 174.900 -0.325 0.000 1.368 347 G CA -0.003 44.858 45.100 -0.398 0.000 1.044 347 G HN 1.362 nan 8.290 nan 0.000 0.543 348 G N 0.193 108.701 108.800 -0.487 0.000 2.574 348 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.220 348 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.220 348 G C 2.209 177.047 174.900 -0.103 0.000 1.173 348 G CA 2.662 47.659 45.100 -0.172 0.000 0.772 348 G HN 1.088 nan 8.290 nan 0.000 0.585 349 S N 1.738 117.405 115.700 -0.055 0.000 2.378 349 S HA -0.208 4.262 4.470 -0.000 0.000 0.229 349 S C 2.635 177.214 174.600 -0.035 0.000 1.052 349 S CA 2.350 60.536 58.200 -0.022 0.000 1.084 349 S CB -1.004 62.217 63.200 0.035 0.000 0.950 349 S HN 0.911 nan 8.310 nan 0.000 0.440 350 A N 2.434 125.243 122.820 -0.018 0.000 1.883 350 A HA 0.133 4.453 4.320 -0.000 0.000 0.217 350 A C 2.480 180.063 177.584 -0.002 0.000 1.186 350 A CA 1.959 54.004 52.037 0.013 0.000 0.624 350 A CB -1.913 17.117 19.000 0.050 0.000 0.822 350 A HN 0.686 nan 8.150 nan 0.000 0.444 351 G N -0.830 107.961 108.800 -0.015 0.000 2.545 351 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.217 351 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.217 351 G C 1.878 176.748 174.900 -0.051 0.000 1.218 351 G CA 1.482 46.603 45.100 0.035 0.000 0.787 351 G HN 0.474 nan 8.290 nan 0.000 0.571 352 S N -0.098 115.537 115.700 -0.108 0.000 2.380 352 S HA -0.210 4.260 4.470 -0.000 0.000 0.229 352 S C 2.571 177.055 174.600 -0.193 0.000 1.050 352 S CA 2.180 60.279 58.200 -0.170 0.000 1.100 352 S CB -0.767 62.342 63.200 -0.152 0.000 0.984 352 S HN 0.523 nan 8.310 nan 0.000 0.434 353 T N 1.912 116.383 114.554 -0.138 0.000 2.624 353 T HA -0.144 4.206 4.350 -0.000 0.000 0.268 353 T C 1.866 176.444 174.700 -0.203 0.000 1.041 353 T CA 1.762 63.773 62.100 -0.149 0.000 1.159 353 T CB -0.650 68.158 68.868 -0.100 0.000 0.863 353 T HN 0.251 nan 8.240 nan 0.000 0.434 354 V N 1.816 121.634 119.914 -0.161 0.000 2.392 354 V HA -0.189 3.930 4.120 -0.000 0.000 0.249 354 V C 2.863 178.714 176.094 -0.405 0.000 1.059 354 V CA 1.558 63.760 62.300 -0.164 0.000 1.051 354 V CB -1.335 30.508 31.823 0.033 0.000 0.658 354 V HN 0.563 nan 8.190 nan 0.000 0.455 355 A N -0.108 122.301 122.820 -0.684 0.000 1.978 355 A HA -0.148 4.172 4.320 -0.000 0.000 0.220 355 A C 2.343 179.521 177.584 -0.676 0.000 1.170 355 A CA 2.172 53.508 52.037 -1.168 0.000 0.636 355 A CB -0.519 17.865 19.000 -1.027 0.000 0.810 355 A HN 0.402 nan 8.150 nan 0.000 0.448 356 V N -0.631 118.992 119.914 -0.486 0.000 2.379 356 V HA -0.087 4.032 4.120 -0.000 0.000 0.243 356 V C 2.974 178.736 176.094 -0.553 0.000 1.035 356 V CA 1.391 63.388 62.300 -0.505 0.000 1.035 356 V CB -1.343 30.196 31.823 -0.473 0.000 0.673 356 V HN 0.590 nan 8.190 nan 0.000 0.457 357 A N 1.461 124.030 122.820 -0.420 0.000 1.859 357 A HA -0.250 4.070 4.320 -0.000 0.000 0.218 357 A C 2.458 179.872 177.584 -0.284 0.000 1.209 357 A CA 3.163 55.007 52.037 -0.322 0.000 0.639 357 A CB -1.245 17.626 19.000 -0.214 0.000 0.835 357 A HN 0.809 nan 8.150 nan 0.000 0.450 358 V N -1.566 118.173 119.914 -0.291 0.000 2.311 358 V HA -0.405 3.714 4.120 -0.000 0.000 0.256 358 V C 1.988 177.968 176.094 -0.192 0.000 1.077 358 V CA 2.889 65.031 62.300 -0.264 0.000 1.067 358 V CB -1.004 30.484 31.823 -0.558 0.000 0.659 358 V HN 0.623 nan 8.190 nan 0.000 0.451 359 K N 0.876 121.130 120.400 -0.242 0.000 2.044 359 K HA 0.302 4.622 4.320 -0.000 0.000 0.204 359 K C 2.587 179.100 176.600 -0.145 0.000 1.045 359 K CA 1.140 57.346 56.287 -0.135 0.000 0.951 359 K CB -0.603 31.845 32.500 -0.087 0.000 0.738 359 K HN 0.518 nan 8.250 nan 0.000 0.443 360 A N 1.714 124.308 122.820 -0.376 0.000 1.927 360 A HA -0.190 4.129 4.320 -0.000 0.000 0.220 360 A C 2.167 179.664 177.584 -0.145 0.000 1.185 360 A CA 2.162 53.978 52.037 -0.368 0.000 0.639 360 A CB -0.686 17.940 19.000 -0.622 0.000 0.820 360 A HN 0.362 nan 8.150 nan 0.000 0.451 361 A N -1.544 121.194 122.820 -0.136 0.000 2.337 361 A HA 0.187 4.507 4.320 -0.000 0.000 0.227 361 A C 1.655 179.222 177.584 -0.027 0.000 1.259 361 A CA 0.294 52.289 52.037 -0.071 0.000 0.870 361 A CB -0.232 18.723 19.000 -0.074 0.000 0.927 361 A HN 0.454 nan 8.150 nan 0.000 0.497 362 Q N 0.744 120.537 119.800 -0.012 0.000 2.234 362 Q HA -0.233 4.106 4.340 -0.000 0.000 0.206 362 Q C 1.792 177.805 176.000 0.022 0.000 0.980 362 Q CA 1.961 57.775 55.803 0.019 0.000 0.869 362 Q CB -0.176 28.584 28.738 0.038 0.000 0.912 362 Q HN 1.002 nan 8.270 nan 0.000 0.436 363 E N -0.141 120.070 120.200 0.019 0.000 2.072 363 E HA -0.092 4.258 4.350 -0.000 0.000 0.191 363 E C 0.431 177.039 176.600 0.012 0.000 0.985 363 E CA 0.146 56.558 56.400 0.020 0.000 0.801 363 E CB -0.175 29.539 29.700 0.022 0.000 0.750 363 E HN 0.040 nan 8.360 nan 0.000 0.452 364 L N 1.906 123.131 121.223 0.004 0.000 2.516 364 L HA 0.017 4.357 4.340 -0.000 0.000 0.288 364 L C 0.731 177.605 176.870 0.006 0.000 1.246 364 L CA 1.123 55.964 54.840 0.001 0.000 0.844 364 L CB -0.201 41.853 42.059 -0.008 0.000 1.106 364 L HN 0.352 nan 8.230 nan 0.000 0.509 365 Q N 0.436 120.239 119.800 0.005 0.000 2.552 365 Q HA 0.319 4.659 4.340 -0.000 0.000 0.289 365 Q C -0.762 175.241 176.000 0.006 0.000 1.097 365 Q CA -1.111 54.697 55.803 0.008 0.000 0.812 365 Q CB 1.323 30.066 28.738 0.008 0.000 1.460 365 Q HN 0.429 nan 8.270 nan 0.000 0.452 366 E N 0.193 120.397 120.200 0.007 0.000 2.558 366 E HA 0.250 4.599 4.350 -0.000 0.000 0.255 366 E C 0.809 177.411 176.600 0.003 0.000 0.968 366 E CA 1.451 57.854 56.400 0.005 0.000 0.939 366 E CB -0.209 29.494 29.700 0.006 0.000 0.921 366 E HN 0.881 nan 8.360 nan 0.000 0.477 367 G N 2.610 111.410 108.800 0.001 0.000 2.278 367 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.210 367 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.210 367 G C 0.016 174.914 174.900 -0.003 0.000 1.000 367 G CA -0.412 44.688 45.100 -0.001 0.000 0.635 367 G HN 0.455 nan 8.290 nan 0.000 0.495 368 Q N 0.766 120.563 119.800 -0.003 0.000 2.271 368 Q HA 0.642 4.982 4.340 -0.000 0.000 0.258 368 Q C 0.232 176.226 176.000 -0.010 0.000 0.936 368 Q CA -0.503 55.296 55.803 -0.007 0.000 0.909 368 Q CB 1.471 30.206 28.738 -0.006 0.000 1.253 368 Q HN 0.333 nan 8.270 nan 0.000 0.440 369 R N 0.678 121.170 120.500 -0.014 0.000 2.500 369 R HA 0.527 4.867 4.340 -0.000 0.000 0.277 369 R C -1.010 175.274 176.300 -0.025 0.000 1.026 369 R CA -0.383 55.706 56.100 -0.018 0.000 1.058 369 R CB 1.303 31.591 30.300 -0.020 0.000 1.078 369 R HN 0.614 nan 8.270 nan 0.000 0.509 370 C N 3.423 122.705 119.300 -0.030 0.000 2.660 370 C HA 0.389 4.848 4.460 -0.000 0.000 0.336 370 C C -0.655 174.307 174.990 -0.046 0.000 1.058 370 C CA -0.553 58.439 59.018 -0.043 0.000 1.368 370 C CB 0.030 27.740 27.740 -0.049 0.000 1.884 370 C HN 0.536 nan 8.230 nan 0.000 0.454 371 V N 5.851 125.735 119.914 -0.051 0.000 2.649 371 V HA 0.526 4.646 4.120 -0.000 0.000 0.292 371 V C 0.276 176.331 176.094 -0.064 0.000 1.055 371 V CA -0.114 62.156 62.300 -0.051 0.000 1.023 371 V CB 1.593 33.385 31.823 -0.052 0.000 0.992 371 V HN 0.685 nan 8.190 nan 0.000 0.480 372 V N 5.546 125.427 119.914 -0.055 0.000 2.735 372 V HA 0.501 4.621 4.120 -0.000 0.000 0.310 372 V C -0.221 175.843 176.094 -0.049 0.000 1.061 372 V CA -0.560 61.703 62.300 -0.061 0.000 0.913 372 V CB 2.158 33.952 31.823 -0.049 0.000 1.005 372 V HN 0.672 nan 8.190 nan 0.000 0.428 373 I N 5.792 126.325 120.570 -0.062 0.000 2.396 373 I HA 0.377 4.547 4.170 -0.000 0.000 0.292 373 I C -0.659 175.450 176.117 -0.014 0.000 0.999 373 I CA -0.381 60.886 61.300 -0.055 0.000 1.310 373 I CB 1.209 39.156 38.000 -0.089 0.000 1.404 373 I HN 0.342 nan 8.210 nan 0.000 0.496 374 L N 8.065 129.298 121.223 0.017 0.000 2.417 374 L HA 0.306 4.646 4.340 -0.000 0.000 0.259 374 L C -1.934 175.010 176.870 0.123 0.000 1.023 374 L CA -1.425 53.481 54.840 0.110 0.000 0.901 374 L CB 1.079 43.278 42.059 0.233 0.000 1.227 374 L HN 0.304 nan 8.230 nan 0.000 0.454 375 P HA -0.183 nan 4.420 nan 0.000 0.213 375 P C -0.251 177.134 177.300 0.142 0.000 1.176 375 P CA 1.556 64.705 63.100 0.081 0.000 0.919 375 P CB 0.130 31.866 31.700 0.060 0.000 0.791 376 D N -3.518 116.992 120.400 0.183 0.000 2.636 376 D HA 0.289 4.928 4.640 -0.000 0.000 0.275 376 D C -0.297 176.106 176.300 0.173 0.000 1.130 376 D CA -0.713 53.413 54.000 0.210 0.000 1.031 376 D CB 0.356 41.291 40.800 0.225 0.000 1.451 376 D HN 0.032 nan 8.370 nan 0.000 0.505 377 S N -1.153 114.623 115.700 0.125 0.000 2.607 377 S HA 0.369 4.839 4.470 -0.000 0.000 0.272 377 S C 1.265 175.879 174.600 0.024 0.000 1.166 377 S CA -0.058 58.102 58.200 -0.066 0.000 1.021 377 S CB 0.396 63.554 63.200 -0.068 0.000 1.113 377 S HN 1.018 nan 8.310 nan 0.000 0.531 378 V N -1.370 118.504 119.914 -0.068 0.000 3.499 378 V HA 0.359 4.478 4.120 -0.000 0.000 0.308 378 V C 1.929 178.052 176.094 0.047 0.000 1.319 378 V CA 0.523 62.825 62.300 0.004 0.000 1.194 378 V CB -1.273 30.435 31.823 -0.192 0.000 1.072 378 V HN 0.893 nan 8.190 nan 0.000 0.426 379 R N 0.952 121.476 120.500 0.039 0.000 2.090 379 R HA -0.057 4.282 4.340 -0.000 0.000 0.228 379 R C 1.749 178.003 176.300 -0.076 0.000 1.110 379 R CA 1.761 57.844 56.100 -0.028 0.000 0.973 379 R CB -0.125 30.156 30.300 -0.031 0.000 0.869 379 R HN 0.528 nan 8.270 nan 0.000 0.440 380 N N -0.246 118.375 118.700 -0.132 0.000 2.457 380 N HA -0.087 4.653 4.740 -0.000 0.000 0.180 380 N C -0.101 175.052 175.510 -0.596 0.000 1.050 380 N CA 0.859 53.638 53.050 -0.450 0.000 0.906 380 N CB 0.223 38.254 38.487 -0.760 0.000 0.968 380 N HN 0.373 nan 8.380 nan 0.000 0.445 381 Y N -1.018 119.213 120.300 -0.115 0.000 2.696 381 Y HA 0.349 4.899 4.550 -0.001 0.000 0.260 381 Y C 1.468 177.163 175.900 -0.341 0.000 1.165 381 Y CA -0.498 57.478 58.100 -0.206 0.000 1.189 381 Y CB -0.063 38.329 38.460 -0.114 0.000 1.180 381 Y HN -0.174 nan 8.280 nan 0.000 0.538 382 M N 0.290 119.801 119.600 -0.147 0.000 2.065 382 M HA -0.133 4.347 4.480 -0.000 0.000 0.259 382 M C 1.724 177.880 176.300 -0.241 0.000 1.069 382 M CA 2.064 57.245 55.300 -0.199 0.000 1.110 382 M CB -1.389 31.125 32.600 -0.142 0.000 1.328 382 M HN 0.407 nan 8.290 nan 0.000 0.405 383 T N -2.325 112.098 114.554 -0.217 0.000 3.273 383 T HA 0.337 4.686 4.350 -0.000 0.000 0.254 383 T C 0.365 174.841 174.700 -0.373 0.000 1.002 383 T CA -0.297 61.673 62.100 -0.215 0.000 0.913 383 T CB 0.268 69.067 68.868 -0.115 0.000 1.056 383 T HN 0.180 nan 8.240 nan 0.000 0.576 384 K N 0.423 120.467 120.400 -0.593 0.000 2.399 384 K HA 0.482 4.802 4.320 -0.000 0.000 0.260 384 K C -0.676 175.275 176.600 -1.082 0.000 1.049 384 K CA -1.483 54.038 56.287 -1.276 0.000 0.890 384 K CB 1.272 33.224 32.500 -0.915 0.000 1.430 384 K HN 0.176 nan 8.250 nan 0.000 0.459 385 F N 2.262 121.236 119.950 -1.627 0.000 2.100 385 F HA -0.211 4.316 4.527 -0.000 0.000 0.436 385 F C -0.033 175.434 175.800 -0.555 0.000 0.805 385 F CA 0.718 58.145 58.000 -0.954 0.000 1.045 385 F CB -0.296 37.769 39.000 -1.559 0.000 0.820 385 F HN 0.506 nan 8.300 nan 0.000 0.536 386 L N 4.662 125.420 121.223 -0.775 0.000 1.999 386 L HA 0.039 4.379 4.340 -0.000 0.000 0.700 386 L C -0.068 176.566 176.870 -0.392 0.000 1.117 386 L CA 1.116 55.521 54.840 -0.725 0.000 1.418 386 L CB -1.246 40.147 42.059 -1.109 0.000 2.216 386 L HN 1.954 nan 8.230 nan 0.000 0.996 387 S N 1.794 117.385 115.700 -0.180 0.000 4.608 387 S HA 0.037 4.507 4.470 -0.000 0.000 0.044 387 S C 0.947 175.579 174.600 0.053 0.000 0.861 387 S CA 0.063 58.221 58.200 -0.069 0.000 0.880 387 S CB -0.806 62.349 63.200 -0.076 0.000 0.479 387 S HN 0.945 nan 8.310 nan 0.000 0.793 388 D N 2.804 123.230 120.400 0.042 0.000 2.360 388 D HA -0.344 4.296 4.640 -0.000 0.000 0.192 388 D C 2.117 178.499 176.300 0.136 0.000 1.025 388 D CA 2.034 56.097 54.000 0.106 0.000 0.903 388 D CB -0.732 40.112 40.800 0.072 0.000 0.900 388 D HN 0.823 nan 8.370 nan 0.000 0.452 389 R N 0.797 121.362 120.500 0.108 0.000 2.115 389 R HA -0.229 4.111 4.340 -0.000 0.000 0.239 389 R C 2.315 178.724 176.300 0.181 0.000 1.133 389 R CA 1.762 57.929 56.100 0.111 0.000 0.935 389 R CB -1.942 28.409 30.300 0.085 0.000 0.853 389 R HN 0.466 nan 8.270 nan 0.000 0.433 390 W N 1.601 122.917 121.300 0.027 0.000 2.292 390 W HA -0.132 4.527 4.660 -0.001 0.000 0.304 390 W C 0.522 177.094 176.519 0.088 0.000 1.228 390 W CA 0.797 58.174 57.345 0.052 0.000 1.241 390 W CB -0.027 29.458 29.460 0.042 0.000 1.142 390 W HN 0.028 nan 8.180 nan 0.000 0.520 391 M N 2.170 122.093 119.600 0.539 0.000 2.338 391 M HA -0.038 4.442 4.480 -0.000 0.000 0.360 391 M C 0.676 177.068 176.300 0.153 0.000 1.547 391 M CA 0.421 55.994 55.300 0.454 0.000 1.001 391 M CB -1.288 31.531 32.600 0.366 0.000 2.008 391 M HN 0.284 nan 8.290 nan 0.000 0.464 392 L N 3.219 124.492 121.223 0.083 0.000 3.879 392 L HA -0.301 4.039 4.340 -0.000 0.000 0.481 392 L C 0.096 176.929 176.870 -0.060 0.000 1.232 392 L CA 0.450 55.292 54.840 0.004 0.000 0.736 392 L CB -1.836 40.268 42.059 0.076 0.000 1.511 392 L HN 0.790 nan 8.230 nan 0.000 0.830 393 Q N 0.048 119.751 119.800 -0.162 0.000 3.053 393 Q HA 0.338 4.678 4.340 -0.000 0.000 0.316 393 Q C -1.084 174.843 176.000 -0.120 0.000 0.868 393 Q CA -0.578 55.168 55.803 -0.095 0.000 0.886 393 Q CB 0.649 29.372 28.738 -0.025 0.000 1.573 393 Q HN 0.388 nan 8.270 nan 0.000 0.549 394 K N -0.503 119.863 120.400 -0.057 0.000 0.952 394 K HA 0.353 4.673 4.320 -0.000 0.000 1.053 394 K C -1.213 175.381 176.600 -0.011 0.000 0.527 394 K CA 0.976 57.240 56.287 -0.040 0.000 0.760 394 K CB -0.913 31.539 32.500 -0.080 0.000 3.517 394 K HN 1.018 nan 8.250 nan 0.000 0.113 395 G N 1.027 109.844 108.800 0.027 0.000 2.488 395 G HA2 0.500 4.460 3.960 -0.000 0.000 0.301 395 G HA3 0.500 4.460 3.960 -0.000 0.000 0.301 395 G C -0.412 174.593 174.900 0.175 0.000 1.339 395 G CA -0.209 44.938 45.100 0.078 0.000 0.803 395 G HN 1.069 nan 8.290 nan 0.000 0.482 396 F N -0.501 119.444 119.950 -0.008 0.000 3.093 396 F HA -0.194 4.333 4.527 -0.001 0.000 0.287 396 F C -0.343 175.456 175.800 -0.001 0.000 0.882 396 F CA 0.921 58.918 58.000 -0.004 0.000 1.063 396 F CB -0.880 38.118 39.000 -0.003 0.000 1.097 396 F HN 0.873 nan 8.300 nan 0.000 0.604 397 L N 0.000 121.355 121.223 0.221 0.000 2.949 397 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 397 L CA 0.000 54.907 54.840 0.111 0.000 0.813 397 L CB 0.000 42.082 42.059 0.038 0.000 0.961 397 L HN 0.000 nan 8.230 nan 0.000 0.502