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 1lax_1_C DATA FIRST_RESID 1 DATA SEQUENCE KIEEGKLVIW INGDKGYNGL AEVGKKFEKD TDPKVTVEHP DKLEEKFPQV DATA SEQUENCE AATGDGPDII FWAHDRFGGY AQSGLLAEIT PDKAFQDKLY PFTWDAVRYX DATA SEQUENCE GKLIAYPIAV EALSLIYNKD LLPNPPKTWE EIPALDKELK AKGKSALMFN DATA SEQUENCE LQEPYFTWPL IAADGGYAFK YENGKYDIKD VGVDNAGAKA GLTFLVDLIK DATA SEQUENCE NKHMNADTDY SIAEAAFNKG ETAMTINGPW AWSNIDTSKV NYGVTVLPTF DATA SEQUENCE KGQPSKPFVG VLSAGINAAS PNKELAKEFL ENYLLTDEGL EAVNKDKPLG DATA SEQUENCE AVALKSYEEE LAKDPRIAAT MENAQKGEIM PNIPQMSAFW YAVRTAVINA DATA SEQUENCE ASGRQTVDEA LKDAQTRIT 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 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.576 176.600 -0.040 0.000 0.988 1 K CA 0.000 56.264 56.287 -0.039 0.000 0.838 1 K CB 0.000 32.481 32.500 -0.031 0.000 1.064 2 I N 2.715 123.255 120.570 -0.051 0.000 2.752 2 I HA -0.030 4.139 4.170 -0.002 0.000 0.289 2 I C 0.694 176.789 176.117 -0.037 0.000 1.197 2 I CA 0.422 61.690 61.300 -0.053 0.000 1.432 2 I CB 0.519 38.479 38.000 -0.066 0.000 1.359 2 I HN 0.522 nan 8.210 nan 0.000 0.571 3 E N 6.654 126.835 120.200 -0.031 0.000 2.299 3 E HA 0.002 4.350 4.350 -0.002 0.000 0.272 3 E C -0.108 176.481 176.600 -0.019 0.000 1.043 3 E CA -0.341 56.046 56.400 -0.021 0.000 0.895 3 E CB 0.604 30.294 29.700 -0.016 0.000 1.011 3 E HN 0.552 nan 8.360 nan 0.000 0.432 4 E N 2.860 123.052 120.200 -0.014 0.000 2.354 4 E HA 0.262 4.610 4.350 -0.002 0.000 0.269 4 E C 0.532 177.130 176.600 -0.004 0.000 1.036 4 E CA 0.628 57.023 56.400 -0.008 0.000 0.876 4 E CB 0.681 30.377 29.700 -0.006 0.000 1.009 4 E HN 0.724 nan 8.360 nan 0.000 0.416 5 G N 3.422 112.224 108.800 0.003 0.000 2.175 5 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.244 5 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.244 5 G C -0.176 174.732 174.900 0.013 0.000 0.982 5 G CA 0.559 45.663 45.100 0.008 0.000 0.641 5 G HN 0.723 nan 8.290 nan 0.000 0.527 6 K N -0.984 119.421 120.400 0.009 0.000 2.469 6 K HA 0.878 5.197 4.320 -0.002 0.000 0.268 6 K C -1.011 175.578 176.600 -0.017 0.000 1.027 6 K CA -1.338 54.954 56.287 0.009 0.000 0.893 6 K CB 1.505 34.003 32.500 -0.003 0.000 1.460 6 K HN 0.177 nan 8.250 nan 0.000 0.449 7 L N 1.461 122.651 121.223 -0.055 0.000 2.362 7 L HA 0.530 4.869 4.340 -0.002 0.000 0.275 7 L C -1.124 175.673 176.870 -0.121 0.000 0.998 7 L CA -1.326 53.436 54.840 -0.130 0.000 0.820 7 L CB 2.212 44.098 42.059 -0.288 0.000 1.270 7 L HN 0.397 nan 8.230 nan 0.000 0.415 8 V N 4.621 124.473 119.914 -0.104 0.000 2.417 8 V HA 0.508 4.627 4.120 -0.002 0.000 0.291 8 V C -0.037 176.012 176.094 -0.075 0.000 1.024 8 V CA -0.324 61.937 62.300 -0.065 0.000 0.861 8 V CB 1.929 33.716 31.823 -0.059 0.000 0.985 8 V HN 0.499 nan 8.190 nan 0.000 0.436 9 I N 3.536 124.122 120.570 0.027 0.000 2.509 9 I HA 0.483 4.652 4.170 -0.002 0.000 0.293 9 I C -1.178 175.158 176.117 0.366 0.000 1.020 9 I CA -0.505 60.870 61.300 0.125 0.000 1.088 9 I CB 2.333 40.392 38.000 0.099 0.000 1.267 9 I HN 0.492 nan 8.210 nan 0.000 0.430 10 W N 6.718 128.091 121.300 0.123 0.000 2.529 10 W HA 0.711 5.370 4.660 -0.002 0.000 0.321 10 W C -0.440 176.193 176.519 0.189 0.000 1.047 10 W CA -1.022 56.389 57.345 0.111 0.000 1.216 10 W CB 1.443 30.951 29.460 0.079 0.000 1.357 10 W HN 0.224 nan 8.180 nan 0.000 0.489 11 I N 2.873 123.625 120.570 0.304 0.000 2.894 11 I HA 0.318 4.487 4.170 -0.002 0.000 0.302 11 I C -0.356 175.855 176.117 0.157 0.000 1.188 11 I CA -0.826 60.597 61.300 0.205 0.000 1.014 11 I CB 1.837 39.796 38.000 -0.069 0.000 1.242 11 I HN 0.245 nan 8.210 nan 0.000 0.430 12 N N 3.089 121.862 118.700 0.121 0.000 2.453 12 N HA 0.208 4.947 4.740 -0.002 0.000 0.253 12 N C 1.024 176.529 175.510 -0.009 0.000 1.252 12 N CA 1.058 54.141 53.050 0.055 0.000 0.917 12 N CB 1.514 39.921 38.487 -0.132 0.000 1.117 12 N HN 0.746 nan 8.380 nan 0.000 0.442 13 G N 0.702 109.496 108.800 -0.010 0.000 2.535 13 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.218 13 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.218 13 G C 0.568 175.466 174.900 -0.004 0.000 1.122 13 G CA 0.917 46.013 45.100 -0.006 0.000 0.769 13 G HN 0.815 nan 8.290 nan 0.000 0.549 14 D N -0.675 119.616 120.400 -0.182 0.000 2.339 14 D HA 0.098 4.737 4.640 -0.002 0.000 0.217 14 D C 0.945 177.131 176.300 -0.190 0.000 1.050 14 D CA 0.156 54.011 54.000 -0.241 0.000 0.856 14 D CB 0.301 40.773 40.800 -0.547 0.000 0.922 14 D HN 0.008 nan 8.370 nan 0.000 0.518 15 K N 0.109 120.407 120.400 -0.170 0.000 2.267 15 K HA 0.555 4.874 4.320 -0.002 0.000 0.236 15 K C 0.878 177.342 176.600 -0.227 0.000 1.030 15 K CA -0.823 55.374 56.287 -0.149 0.000 0.930 15 K CB 0.630 33.037 32.500 -0.156 0.000 1.182 15 K HN 0.001 nan 8.250 nan 0.000 0.474 16 G N 1.738 110.417 108.800 -0.202 0.000 3.197 16 G HA2 0.087 4.045 3.960 -0.002 0.000 0.257 16 G HA3 0.087 4.045 3.960 -0.002 0.000 0.257 16 G C 0.760 175.505 174.900 -0.258 0.000 0.835 16 G CA -0.128 44.809 45.100 -0.271 0.000 2.001 16 G HN 0.559 nan 8.290 nan 0.000 0.625 17 Y N -0.395 119.811 120.300 -0.157 0.000 2.224 17 Y HA -0.125 4.424 4.550 -0.002 0.000 0.289 17 Y C 2.220 178.079 175.900 -0.067 0.000 1.146 17 Y CA 0.875 58.894 58.100 -0.134 0.000 1.182 17 Y CB -0.508 37.856 38.460 -0.161 0.000 0.983 17 Y HN 0.241 nan 8.280 nan 0.000 0.524 18 N N 0.938 119.563 118.700 -0.124 0.000 2.142 18 N HA -0.096 4.643 4.740 -0.002 0.000 0.186 18 N C 2.149 177.652 175.510 -0.012 0.000 1.023 18 N CA 1.423 54.469 53.050 -0.007 0.000 0.852 18 N CB -0.848 37.600 38.487 -0.065 0.000 0.998 18 N HN 0.610 nan 8.380 nan 0.000 0.424 19 G N 1.278 110.040 108.800 -0.063 0.000 2.418 19 G HA2 -0.183 3.776 3.960 -0.002 0.000 0.217 19 G HA3 -0.183 3.776 3.960 -0.002 0.000 0.217 19 G C 1.574 176.478 174.900 0.007 0.000 1.158 19 G CA 0.346 45.430 45.100 -0.026 0.000 0.771 19 G HN 0.218 nan 8.290 nan 0.000 0.545 20 L N 1.493 122.713 121.223 -0.004 0.000 2.046 20 L HA 0.140 4.479 4.340 -0.002 0.000 0.208 20 L C 3.052 179.983 176.870 0.101 0.000 1.077 20 L CA 1.976 56.837 54.840 0.034 0.000 0.747 20 L CB -0.785 41.246 42.059 -0.046 0.000 0.896 20 L HN 0.241 nan 8.230 nan 0.000 0.432 21 A N -0.921 121.949 122.820 0.083 0.000 1.978 21 A HA -0.239 4.079 4.320 -0.002 0.000 0.220 21 A C 2.137 179.781 177.584 0.100 0.000 1.170 21 A CA 1.837 53.928 52.037 0.091 0.000 0.636 21 A CB -0.568 18.489 19.000 0.094 0.000 0.810 21 A HN 0.632 nan 8.150 nan 0.000 0.448 22 E N -0.369 119.884 120.200 0.089 0.000 2.072 22 E HA -0.119 4.230 4.350 -0.002 0.000 0.191 22 E C 1.957 178.634 176.600 0.128 0.000 0.985 22 E CA 1.286 57.740 56.400 0.089 0.000 0.801 22 E CB -0.286 29.451 29.700 0.062 0.000 0.750 22 E HN 0.440 nan 8.360 nan 0.000 0.452 23 V N 0.975 120.979 119.914 0.150 0.000 2.407 23 V HA -0.204 3.915 4.120 -0.002 0.000 0.248 23 V C 2.376 178.690 176.094 0.366 0.000 1.055 23 V CA 1.940 64.368 62.300 0.214 0.000 1.049 23 V CB -1.066 30.850 31.823 0.154 0.000 0.662 23 V HN 0.403 nan 8.190 nan 0.000 0.455 24 G N -0.196 108.810 108.800 0.343 0.000 2.418 24 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.217 24 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.217 24 G C 1.646 176.674 174.900 0.213 0.000 1.158 24 G CA 0.987 46.239 45.100 0.253 0.000 0.771 24 G HN 0.432 nan 8.290 nan 0.000 0.545 25 K N 0.330 120.824 120.400 0.157 0.000 2.097 25 K HA -0.004 4.314 4.320 -0.002 0.000 0.206 25 K C 2.311 178.987 176.600 0.126 0.000 1.049 25 K CA 1.326 57.684 56.287 0.117 0.000 0.933 25 K CB -0.117 32.437 32.500 0.090 0.000 0.717 25 K HN 0.289 nan 8.250 nan 0.000 0.442 26 K N 0.114 120.616 120.400 0.170 0.000 2.057 26 K HA -0.116 4.203 4.320 -0.002 0.000 0.207 26 K C 1.836 178.533 176.600 0.162 0.000 1.049 26 K CA 1.265 57.666 56.287 0.189 0.000 0.931 26 K CB -0.500 32.153 32.500 0.256 0.000 0.714 26 K HN 0.079 nan 8.250 nan 0.000 0.440 27 F N 1.827 121.737 119.950 -0.066 0.000 2.102 27 F HA -0.132 4.393 4.527 -0.002 0.000 0.298 27 F C 2.187 177.867 175.800 -0.200 0.000 1.105 27 F CA 2.153 59.922 58.000 -0.384 0.000 1.239 27 F CB -0.400 38.492 39.000 -0.180 0.000 0.991 27 F HN 0.301 nan 8.300 nan 0.000 0.474 28 E N 0.351 120.544 120.200 -0.013 0.000 2.051 28 E HA -0.293 4.056 4.350 -0.002 0.000 0.192 28 E C 2.384 178.917 176.600 -0.112 0.000 0.991 28 E CA 1.449 57.795 56.400 -0.091 0.000 0.799 28 E CB -0.300 29.411 29.700 0.018 0.000 0.748 28 E HN 0.454 nan 8.360 nan 0.000 0.449 29 K N 0.157 120.533 120.400 -0.041 0.000 2.032 29 K HA -0.196 4.123 4.320 -0.002 0.000 0.209 29 K C 1.455 178.031 176.600 -0.040 0.000 1.048 29 K CA 2.022 58.298 56.287 -0.019 0.000 0.927 29 K CB 0.010 32.526 32.500 0.027 0.000 0.712 29 K HN 0.098 nan 8.250 nan 0.000 0.441 30 D N -0.821 119.551 120.400 -0.047 0.000 2.213 30 D HA -0.071 4.568 4.640 -0.002 0.000 0.205 30 D C 1.652 177.882 176.300 -0.116 0.000 0.961 30 D CA 1.672 55.658 54.000 -0.022 0.000 0.853 30 D CB 0.404 41.284 40.800 0.133 0.000 0.967 30 D HN 0.514 nan 8.370 nan 0.000 0.496 31 T N -4.319 110.054 114.554 -0.303 0.000 2.986 31 T HA 0.194 4.542 4.350 -0.002 0.000 0.264 31 T C 0.354 174.855 174.700 -0.331 0.000 0.964 31 T CA 0.125 62.008 62.100 -0.361 0.000 0.895 31 T CB 1.344 69.859 68.868 -0.589 0.000 1.163 31 T HN -0.227 nan 8.240 nan 0.000 0.517 32 D N -0.158 120.056 120.400 -0.310 0.000 1.811 32 D HA -0.052 4.587 4.640 -0.002 0.000 0.252 32 D C -2.501 173.712 176.300 -0.144 0.000 0.808 32 D CA 0.627 54.520 54.000 -0.179 0.000 1.333 32 D CB -2.266 38.459 40.800 -0.124 0.000 1.432 32 D HN 0.425 nan 8.370 nan 0.000 0.755 33 P HA 0.241 nan 4.420 nan 0.000 0.276 33 P C -0.172 177.160 177.300 0.054 0.000 1.235 33 P CA 0.040 63.131 63.100 -0.015 0.000 0.772 33 P CB 0.681 32.437 31.700 0.093 0.000 0.871 34 K N 2.297 122.718 120.400 0.034 0.000 2.382 34 K HA 0.270 4.589 4.320 -0.002 0.000 0.275 34 K C -0.901 175.717 176.600 0.030 0.000 1.009 34 K CA -0.199 56.109 56.287 0.035 0.000 0.970 34 K CB 0.249 32.758 32.500 0.014 0.000 0.934 34 K HN 0.167 nan 8.250 nan 0.000 0.479 35 V N 3.474 123.394 119.914 0.010 0.000 2.487 35 V HA 0.267 4.386 4.120 -0.002 0.000 0.298 35 V C -0.577 175.489 176.094 -0.048 0.000 1.028 35 V CA -0.792 61.458 62.300 -0.084 0.000 0.860 35 V CB 1.895 33.597 31.823 -0.201 0.000 0.991 35 V HN 0.865 nan 8.190 nan 0.000 0.427 36 T N 4.386 118.912 114.554 -0.047 0.000 2.779 36 T HA 0.574 4.923 4.350 -0.002 0.000 0.280 36 T C -0.424 174.290 174.700 0.024 0.000 0.987 36 T CA -0.316 61.785 62.100 0.002 0.000 0.966 36 T CB 1.525 70.404 68.868 0.018 0.000 0.933 36 T HN 0.354 nan 8.240 nan 0.000 0.442 37 V N 4.435 124.380 119.914 0.052 0.000 2.417 37 V HA 0.494 4.613 4.120 -0.002 0.000 0.291 37 V C -0.025 176.133 176.094 0.106 0.000 1.024 37 V CA -0.714 61.641 62.300 0.091 0.000 0.861 37 V CB 1.538 33.416 31.823 0.091 0.000 0.985 37 V HN 0.853 nan 8.190 nan 0.000 0.436 38 E N 2.463 122.746 120.200 0.139 0.000 2.336 38 E HA 0.591 4.940 4.350 -0.002 0.000 0.267 38 E C -1.233 175.336 176.600 -0.052 0.000 0.906 38 E CA -0.851 55.549 56.400 -0.001 0.000 0.781 38 E CB 2.306 31.994 29.700 -0.020 0.000 1.261 38 E HN 0.998 nan 8.360 nan 0.000 0.436 39 H N -1.100 117.758 119.070 -0.353 0.000 2.379 39 H HA 0.369 4.924 4.556 -0.002 0.000 0.229 39 H C -2.688 172.406 175.328 -0.391 0.000 1.423 39 H CA -2.290 53.540 56.048 -0.363 0.000 1.375 39 H CB -0.381 29.116 29.762 -0.442 0.000 1.592 39 H HN 0.127 nan 8.280 nan 0.000 0.507 40 P HA -0.003 nan 4.420 nan 0.000 0.269 40 P C 0.215 177.313 177.300 -0.337 0.000 1.209 40 P CA -0.052 62.726 63.100 -0.537 0.000 0.776 40 P CB 0.929 32.127 31.700 -0.837 0.000 0.876 41 D N 1.541 121.792 120.400 -0.249 0.000 2.399 41 D HA 0.020 4.658 4.640 -0.002 0.000 0.241 41 D C 0.221 176.426 176.300 -0.159 0.000 1.133 41 D CA 0.144 54.053 54.000 -0.152 0.000 0.890 41 D CB 0.218 40.952 40.800 -0.111 0.000 1.201 41 D HN 0.296 nan 8.370 nan 0.000 0.432 42 K N 1.443 121.778 120.400 -0.107 0.000 3.035 42 K HA -0.229 4.089 4.320 -0.002 0.000 0.262 42 K C 1.193 177.691 176.600 -0.170 0.000 1.024 42 K CA 0.634 56.851 56.287 -0.117 0.000 0.748 42 K CB -1.886 30.566 32.500 -0.081 0.000 1.247 42 K HN 0.436 nan 8.250 nan 0.000 0.482 43 L N -0.131 120.974 121.223 -0.197 0.000 2.127 43 L HA -0.167 4.172 4.340 -0.002 0.000 0.211 43 L C 2.386 179.191 176.870 -0.109 0.000 1.089 43 L CA 2.099 56.827 54.840 -0.185 0.000 0.757 43 L CB -0.513 41.464 42.059 -0.136 0.000 0.899 43 L HN 0.339 nan 8.230 nan 0.000 0.434 44 E N 0.959 120.899 120.200 -0.433 0.000 2.204 44 E HA -0.252 4.096 4.350 -0.002 0.000 0.194 44 E C 1.618 178.102 176.600 -0.192 0.000 0.989 44 E CA 1.747 57.788 56.400 -0.598 0.000 0.824 44 E CB -0.347 28.381 29.700 -1.620 0.000 0.756 44 E HN 0.828 nan 8.360 nan 0.000 0.477 45 E N 0.613 120.734 120.200 -0.131 0.000 2.140 45 E HA 0.018 4.367 4.350 -0.002 0.000 0.191 45 E C 2.067 178.681 176.600 0.024 0.000 0.973 45 E CA 0.313 56.710 56.400 -0.005 0.000 0.829 45 E CB 0.124 29.830 29.700 0.011 0.000 0.781 45 E HN 0.120 nan 8.360 nan 0.000 0.466 46 K N 0.499 120.913 120.400 0.023 0.000 2.063 46 K HA -0.173 4.146 4.320 -0.002 0.000 0.208 46 K C 1.881 178.608 176.600 0.211 0.000 1.048 46 K CA 1.153 57.494 56.287 0.089 0.000 0.928 46 K CB -0.185 32.324 32.500 0.014 0.000 0.713 46 K HN 0.015 nan 8.250 nan 0.000 0.442 47 F N 2.206 122.233 119.950 0.128 0.000 2.065 47 F HA -0.168 4.358 4.527 -0.002 0.000 0.298 47 F C -1.276 174.402 175.800 -0.203 0.000 1.112 47 F CA 1.294 59.267 58.000 -0.046 0.000 1.212 47 F CB -0.980 37.845 39.000 -0.293 0.000 0.975 47 F HN 0.076 nan 8.300 nan 0.000 0.476 48 P HA -0.160 nan 4.420 nan 0.000 0.220 48 P C 1.212 178.371 177.300 -0.235 0.000 1.148 48 P CA 1.684 64.582 63.100 -0.338 0.000 0.803 48 P CB -0.252 31.416 31.700 -0.053 0.000 0.782 49 Q N -0.318 119.401 119.800 -0.135 0.000 2.123 49 Q HA -0.069 4.270 4.340 -0.002 0.000 0.199 49 Q C 2.127 178.058 176.000 -0.115 0.000 0.966 49 Q CA 1.723 57.472 55.803 -0.090 0.000 0.845 49 Q CB -0.433 28.283 28.738 -0.036 0.000 0.907 49 Q HN 0.261 nan 8.270 nan 0.000 0.439 50 V N -3.559 116.270 119.914 -0.141 0.000 2.795 50 V HA 0.245 4.364 4.120 -0.002 0.000 0.243 50 V C 2.006 177.938 176.094 -0.270 0.000 1.069 50 V CA 0.959 63.174 62.300 -0.141 0.000 1.089 50 V CB -0.482 31.322 31.823 -0.032 0.000 0.756 50 V HN 0.176 nan 8.190 nan 0.000 0.471 51 A N 0.863 123.381 122.820 -0.503 0.000 2.015 51 A HA 0.209 4.527 4.320 -0.002 0.000 0.219 51 A C 2.431 179.783 177.584 -0.387 0.000 1.163 51 A CA 1.853 53.521 52.037 -0.614 0.000 0.646 51 A CB -0.854 17.350 19.000 -1.327 0.000 0.806 51 A HN 0.950 nan 8.150 nan 0.000 0.448 52 A N -0.986 121.647 122.820 -0.312 0.000 1.908 52 A HA -0.152 4.167 4.320 -0.002 0.000 0.218 52 A C 2.248 179.747 177.584 -0.142 0.000 1.181 52 A CA 2.318 54.241 52.037 -0.190 0.000 0.627 52 A CB -1.229 17.688 19.000 -0.139 0.000 0.818 52 A HN 0.374 nan 8.150 nan 0.000 0.445 53 T N -1.350 113.122 114.554 -0.137 0.000 3.035 53 T HA 0.292 4.641 4.350 -0.002 0.000 0.268 53 T C 1.285 175.925 174.700 -0.101 0.000 1.109 53 T CA 1.544 63.584 62.100 -0.100 0.000 1.119 53 T CB -0.195 68.621 68.868 -0.086 0.000 0.900 53 T HN 1.531 nan 8.240 nan 0.000 0.503 54 G N 1.105 109.824 108.800 -0.135 0.000 2.134 54 G HA2 -0.145 3.814 3.960 -0.002 0.000 0.209 54 G HA3 -0.145 3.814 3.960 -0.002 0.000 0.209 54 G C -0.247 174.578 174.900 -0.126 0.000 0.993 54 G CA -0.067 44.961 45.100 -0.120 0.000 0.669 54 G HN 0.435 nan 8.290 nan 0.000 0.519 55 D N -0.313 119.995 120.400 -0.154 0.000 2.595 55 D HA 0.689 5.328 4.640 -0.002 0.000 0.268 55 D C 1.005 177.173 176.300 -0.220 0.000 1.181 55 D CA 0.898 54.813 54.000 -0.143 0.000 1.085 55 D CB 1.351 42.094 40.800 -0.096 0.000 1.186 55 D HN 1.336 nan 8.370 nan 0.000 0.621 56 G N 0.270 108.937 108.800 -0.221 0.000 2.582 56 G HA2 -0.100 3.859 3.960 -0.002 0.000 0.222 56 G HA3 -0.100 3.859 3.960 -0.002 0.000 0.222 56 G C -2.812 171.782 174.900 -0.510 0.000 1.311 56 G CA -0.756 44.079 45.100 -0.442 0.000 0.915 56 G HN 0.397 nan 8.290 nan 0.000 0.528 57 P HA 0.321 nan 4.420 nan 0.000 0.276 57 P C 0.021 177.141 177.300 -0.301 0.000 1.244 57 P CA -0.165 62.535 63.100 -0.666 0.000 0.801 57 P CB 0.979 32.016 31.700 -1.105 0.000 1.006 58 D N 0.328 120.611 120.400 -0.195 0.000 2.144 58 D HA 0.014 4.653 4.640 -0.002 0.000 0.200 58 D C 0.673 176.921 176.300 -0.085 0.000 0.978 58 D CA 1.475 55.410 54.000 -0.110 0.000 0.833 58 D CB 0.291 41.033 40.800 -0.096 0.000 0.961 58 D HN 0.367 nan 8.370 nan 0.000 0.470 59 I N 0.782 121.292 120.570 -0.100 0.000 2.498 59 I HA 0.323 4.491 4.170 -0.002 0.000 0.290 59 I C -0.794 175.302 176.117 -0.035 0.000 1.032 59 I CA -0.926 60.343 61.300 -0.051 0.000 1.073 59 I CB 2.945 40.962 38.000 0.027 0.000 1.251 59 I HN -0.230 nan 8.210 nan 0.000 0.426 60 I N 5.704 126.206 120.570 -0.114 0.000 2.406 60 I HA 0.485 4.654 4.170 -0.002 0.000 0.290 60 I C -1.478 174.730 176.117 0.151 0.000 0.999 60 I CA -0.081 61.176 61.300 -0.070 0.000 1.124 60 I CB 1.014 38.598 38.000 -0.693 0.000 1.289 60 I HN 0.252 nan 8.210 nan 0.000 0.441 61 F N 7.809 127.904 119.950 0.242 0.000 2.415 61 F HA 0.548 5.074 4.527 -0.002 0.000 0.348 61 F C -0.404 175.669 175.800 0.454 0.000 1.119 61 F CA -0.106 58.083 58.000 0.314 0.000 1.069 61 F CB 1.140 40.259 39.000 0.198 0.000 1.124 61 F HN 0.449 nan 8.300 nan 0.000 0.472 62 W N 2.012 123.563 121.300 0.417 0.000 3.005 62 W HA 0.644 5.302 4.660 -0.002 0.000 0.343 62 W C -1.243 175.456 176.519 0.300 0.000 1.243 62 W CA -1.308 56.197 57.345 0.266 0.000 1.186 62 W CB 1.597 31.138 29.460 0.135 0.000 1.453 62 W HN 0.618 nan 8.180 nan 0.000 0.575 63 A N 2.248 124.888 122.820 -0.300 0.000 2.507 63 A HA -0.010 4.309 4.320 -0.002 0.000 0.235 63 A C 1.408 179.182 177.584 0.316 0.000 1.070 63 A CA 0.937 52.947 52.037 -0.046 0.000 0.768 63 A CB -0.152 18.676 19.000 -0.285 0.000 1.011 63 A HN 0.786 nan 8.150 nan 0.000 0.502 64 H N 1.361 120.535 119.070 0.173 0.000 2.489 64 H HA -0.159 4.395 4.556 -0.002 0.000 0.293 64 H C 1.058 176.530 175.328 0.240 0.000 1.066 64 H CA 1.493 57.651 56.048 0.183 0.000 1.305 64 H CB -0.435 29.328 29.762 0.001 0.000 1.386 64 H HN 0.834 nan 8.280 nan 0.000 0.551 65 D N 1.100 121.234 120.400 -0.444 0.000 2.263 65 D HA -0.169 4.470 4.640 -0.002 0.000 0.208 65 D C 1.752 177.962 176.300 -0.150 0.000 0.971 65 D CA 0.429 54.234 54.000 -0.325 0.000 0.867 65 D CB -0.260 40.385 40.800 -0.258 0.000 0.929 65 D HN 0.236 nan 8.370 nan 0.000 0.492 66 R N -0.629 119.813 120.500 -0.096 0.000 2.240 66 R HA 0.084 4.423 4.340 -0.002 0.000 0.203 66 R C 1.866 177.649 176.300 -0.863 0.000 1.011 66 R CA 0.036 55.829 56.100 -0.512 0.000 1.007 66 R CB -0.564 29.296 30.300 -0.734 0.000 0.911 66 R HN 0.279 nan 8.270 nan 0.000 0.468 67 F N -0.018 119.676 119.950 -0.427 0.000 2.259 67 F HA 0.044 4.569 4.527 -0.002 0.000 0.298 67 F C 2.460 178.075 175.800 -0.309 0.000 1.088 67 F CA 1.148 58.970 58.000 -0.297 0.000 1.358 67 F CB -0.688 38.295 39.000 -0.029 0.000 1.040 67 F HN 0.104 nan 8.300 nan 0.000 0.505 68 G N -0.006 108.598 108.800 -0.327 0.000 2.440 68 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.218 68 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.218 68 G C 2.068 176.638 174.900 -0.549 0.000 1.154 68 G CA 0.934 45.524 45.100 -0.849 0.000 0.767 68 G HN 0.490 nan 8.290 nan 0.000 0.552 69 G N -0.166 108.402 108.800 -0.387 0.000 2.418 69 G HA2 -0.186 3.773 3.960 -0.002 0.000 0.217 69 G HA3 -0.186 3.773 3.960 -0.002 0.000 0.217 69 G C 1.632 176.527 174.900 -0.009 0.000 1.158 69 G CA 1.017 45.995 45.100 -0.203 0.000 0.771 69 G HN 0.386 nan 8.290 nan 0.000 0.545 70 Y N 1.278 121.542 120.300 -0.059 0.000 2.242 70 Y HA 0.099 4.648 4.550 -0.002 0.000 0.291 70 Y C 3.079 179.023 175.900 0.073 0.000 1.137 70 Y CA 0.037 58.150 58.100 0.023 0.000 1.181 70 Y CB -1.106 37.379 38.460 0.042 0.000 0.989 70 Y HN 0.272 nan 8.280 nan 0.000 0.527 71 A N -0.115 122.845 122.820 0.234 0.000 1.873 71 A HA -0.260 4.058 4.320 -0.002 0.000 0.215 71 A C 2.282 180.005 177.584 0.232 0.000 1.186 71 A CA 1.734 53.923 52.037 0.253 0.000 0.616 71 A CB -0.919 18.282 19.000 0.335 0.000 0.823 71 A HN 0.496 nan 8.150 nan 0.000 0.442 72 Q N -0.110 119.820 119.800 0.217 0.000 2.135 72 Q HA -0.148 4.191 4.340 -0.002 0.000 0.204 72 Q C 1.638 177.715 176.000 0.127 0.000 0.981 72 Q CA 1.799 57.723 55.803 0.202 0.000 0.856 72 Q CB -0.144 28.693 28.738 0.165 0.000 0.902 72 Q HN 0.569 nan 8.270 nan 0.000 0.425 73 S N -0.826 114.942 115.700 0.113 0.000 2.603 73 S HA 0.138 4.607 4.470 -0.002 0.000 0.220 73 S C 0.899 175.533 174.600 0.057 0.000 0.967 73 S CA 0.537 58.781 58.200 0.074 0.000 0.920 73 S CB 0.334 63.575 63.200 0.067 0.000 0.773 73 S HN 0.709 nan 8.310 nan 0.000 0.529 74 G N 1.435 110.286 108.800 0.086 0.000 2.176 74 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.252 74 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.252 74 G C 0.484 175.414 174.900 0.051 0.000 1.024 74 G CA 0.374 45.515 45.100 0.068 0.000 0.755 74 G HN 0.538 nan 8.290 nan 0.000 0.507 75 L N -1.163 120.105 121.223 0.076 0.000 2.509 75 L HA 0.378 4.717 4.340 -0.002 0.000 0.222 75 L C 1.219 178.173 176.870 0.141 0.000 1.123 75 L CA 0.341 55.199 54.840 0.030 0.000 0.856 75 L CB 0.008 42.036 42.059 -0.051 0.000 0.985 75 L HN 0.219 nan 8.230 nan 0.000 0.456 76 L N -0.023 121.309 121.223 0.182 0.000 2.329 76 L HA 0.611 4.949 4.340 -0.002 0.000 0.279 76 L C 0.289 177.244 176.870 0.140 0.000 1.014 76 L CA -0.644 54.318 54.840 0.204 0.000 0.814 76 L CB 1.771 43.992 42.059 0.270 0.000 1.257 76 L HN -0.107 nan 8.230 nan 0.000 0.424 77 A N 1.879 124.771 122.820 0.121 0.000 2.386 77 A HA 0.256 4.575 4.320 -0.002 0.000 0.248 77 A C 0.116 177.750 177.584 0.084 0.000 1.082 77 A CA -0.298 51.791 52.037 0.088 0.000 0.789 77 A CB 0.334 19.381 19.000 0.077 0.000 1.025 77 A HN 0.827 nan 8.150 nan 0.000 0.490 78 E N 0.636 120.873 120.200 0.061 0.000 2.418 78 E HA 0.299 4.648 4.350 -0.002 0.000 0.261 78 E C -0.255 176.370 176.600 0.041 0.000 1.070 78 E CA -0.108 56.318 56.400 0.043 0.000 0.931 78 E CB 0.240 29.956 29.700 0.027 0.000 0.954 78 E HN 0.579 nan 8.360 nan 0.000 0.439 79 I N 0.262 120.836 120.570 0.006 0.000 2.693 79 I HA 0.483 4.652 4.170 -0.002 0.000 0.303 79 I C -0.217 175.876 176.117 -0.039 0.000 1.025 79 I CA -0.816 60.480 61.300 -0.007 0.000 1.086 79 I CB 2.389 40.312 38.000 -0.127 0.000 1.268 79 I HN 0.564 nan 8.210 nan 0.000 0.440 80 T N 0.386 114.941 114.554 0.002 0.000 3.483 80 T HA 0.421 4.770 4.350 -0.002 0.000 0.258 80 T C -2.421 172.274 174.700 -0.009 0.000 1.013 80 T CA -1.245 60.845 62.100 -0.016 0.000 1.078 80 T CB -0.499 68.373 68.868 0.007 0.000 1.111 80 T HN 0.544 nan 8.240 nan 0.000 0.538 81 P HA 0.191 nan 4.420 nan 0.000 0.267 81 P C -0.212 177.092 177.300 0.007 0.000 1.205 81 P CA 0.114 63.239 63.100 0.042 0.000 0.765 81 P CB 0.778 32.552 31.700 0.124 0.000 0.828 82 D N 2.512 122.953 120.400 0.068 0.000 2.398 82 D HA 0.051 4.690 4.640 -0.002 0.000 0.247 82 D C 1.136 177.459 176.300 0.038 0.000 1.227 82 D CA -0.454 53.568 54.000 0.036 0.000 0.980 82 D CB 0.597 41.424 40.800 0.045 0.000 1.106 82 D HN 0.000 nan 8.370 nan 0.000 0.493 83 K N 0.289 120.688 120.400 -0.002 0.000 2.063 83 K HA -0.083 4.236 4.320 -0.002 0.000 0.208 83 K C 1.904 178.514 176.600 0.017 0.000 1.048 83 K CA 1.907 58.180 56.287 -0.024 0.000 0.928 83 K CB -0.995 31.488 32.500 -0.028 0.000 0.713 83 K HN 0.503 nan 8.250 nan 0.000 0.442 84 A N -0.307 122.546 122.820 0.054 0.000 1.908 84 A HA -0.143 4.176 4.320 -0.002 0.000 0.218 84 A C 2.235 179.880 177.584 0.101 0.000 1.181 84 A CA 1.624 53.699 52.037 0.064 0.000 0.627 84 A CB -0.871 18.174 19.000 0.075 0.000 0.818 84 A HN 0.444 nan 8.150 nan 0.000 0.445 85 F N 0.576 120.555 119.950 0.048 0.000 2.146 85 F HA -0.140 4.386 4.527 -0.002 0.000 0.298 85 F C 2.513 178.430 175.800 0.195 0.000 1.096 85 F CA 2.013 60.082 58.000 0.115 0.000 1.275 85 F CB -0.381 38.712 39.000 0.154 0.000 1.008 85 F HN 0.301 nan 8.300 nan 0.000 0.480 86 Q N -0.172 119.721 119.800 0.154 0.000 2.135 86 Q HA -0.229 4.110 4.340 -0.002 0.000 0.204 86 Q C 1.452 177.538 176.000 0.144 0.000 0.981 86 Q CA 1.659 57.503 55.803 0.068 0.000 0.856 86 Q CB -0.337 28.152 28.738 -0.416 0.000 0.902 86 Q HN 0.386 nan 8.270 nan 0.000 0.425 87 D N 0.301 120.706 120.400 0.008 0.000 2.378 87 D HA -0.075 4.564 4.640 -0.002 0.000 0.222 87 D C 1.007 177.257 176.300 -0.084 0.000 0.980 87 D CA 0.892 54.883 54.000 -0.015 0.000 0.907 87 D CB 0.074 40.860 40.800 -0.024 0.000 0.899 87 D HN 0.203 nan 8.370 nan 0.000 0.527 88 K N -0.441 119.856 120.400 -0.171 0.000 2.418 88 K HA 0.139 4.457 4.320 -0.002 0.000 0.195 88 K C 0.550 176.954 176.600 -0.327 0.000 1.035 88 K CA 0.345 56.467 56.287 -0.275 0.000 1.003 88 K CB 0.704 32.955 32.500 -0.415 0.000 0.793 88 K HN 0.092 nan 8.250 nan 0.000 0.494 89 L N 0.512 121.584 121.223 -0.251 0.000 2.333 89 L HA 0.363 4.702 4.340 -0.002 0.000 0.269 89 L C -0.415 176.295 176.870 -0.267 0.000 1.010 89 L CA -1.356 53.270 54.840 -0.356 0.000 0.818 89 L CB 0.860 42.578 42.059 -0.568 0.000 1.306 89 L HN -0.075 nan 8.230 nan 0.000 0.430 90 Y N 1.641 121.830 120.300 -0.185 0.000 2.511 90 Y HA 0.033 4.582 4.550 -0.002 0.000 0.332 90 Y C -1.378 174.484 175.900 -0.064 0.000 1.177 90 Y CA -1.075 56.974 58.100 -0.085 0.000 1.422 90 Y CB 0.023 38.431 38.460 -0.087 0.000 1.271 90 Y HN 0.430 nan 8.280 nan 0.000 0.550 91 P HA -0.248 nan 4.420 nan 0.000 0.216 91 P C 1.414 178.855 177.300 0.234 0.000 1.150 91 P CA 1.701 64.976 63.100 0.292 0.000 0.843 91 P CB -0.144 31.708 31.700 0.254 0.000 0.787 92 F N -0.209 119.820 119.950 0.132 0.000 2.365 92 F HA -0.089 4.436 4.527 -0.002 0.000 0.300 92 F C 1.819 177.626 175.800 0.011 0.000 1.090 92 F CA 1.497 59.532 58.000 0.059 0.000 1.408 92 F CB -2.143 36.867 39.000 0.018 0.000 1.060 92 F HN -0.099 nan 8.300 nan 0.000 0.534 93 T N -3.161 110.913 114.554 -0.800 0.000 2.857 93 T HA -0.180 4.169 4.350 -0.002 0.000 0.266 93 T C 1.641 176.130 174.700 -0.352 0.000 1.048 93 T CA 1.122 62.815 62.100 -0.677 0.000 1.139 93 T CB -1.225 67.192 68.868 -0.750 0.000 0.874 93 T HN 0.573 nan 8.240 nan 0.000 0.455 94 W N 1.812 123.005 121.300 -0.178 0.000 2.388 94 W HA 0.064 4.723 4.660 -0.002 0.000 0.294 94 W C 2.291 178.764 176.519 -0.076 0.000 1.212 94 W CA 0.563 57.842 57.345 -0.110 0.000 1.271 94 W CB -0.268 29.150 29.460 -0.071 0.000 1.126 94 W HN 0.354 nan 8.180 nan 0.000 0.535 95 D N 0.025 120.530 120.400 0.175 0.000 2.144 95 D HA -0.180 4.459 4.640 -0.002 0.000 0.199 95 D C 2.178 178.523 176.300 0.075 0.000 0.984 95 D CA 1.748 55.827 54.000 0.131 0.000 0.834 95 D CB -0.204 40.678 40.800 0.137 0.000 0.955 95 D HN 0.006 nan 8.370 nan 0.000 0.465 96 A N -0.083 122.716 122.820 -0.035 0.000 2.070 96 A HA -0.058 4.261 4.320 -0.002 0.000 0.220 96 A C 1.949 179.507 177.584 -0.044 0.000 1.159 96 A CA 1.563 53.491 52.037 -0.181 0.000 0.656 96 A CB -0.429 18.222 19.000 -0.583 0.000 0.800 96 A HN 0.371 nan 8.150 nan 0.000 0.453 97 V N -3.272 116.645 119.914 0.004 0.000 3.271 97 V HA 0.380 4.499 4.120 -0.002 0.000 0.327 97 V C 0.449 176.618 176.094 0.124 0.000 1.389 97 V CA -0.269 62.056 62.300 0.041 0.000 1.156 97 V CB -0.810 30.985 31.823 -0.046 0.000 1.103 97 V HN 0.397 nan 8.190 nan 0.000 0.453 98 R N 0.732 121.323 120.500 0.152 0.000 2.255 98 R HA 0.564 4.903 4.340 -0.002 0.000 0.326 98 R C -1.241 175.203 176.300 0.240 0.000 0.986 98 R CA -0.496 55.701 56.100 0.161 0.000 0.847 98 R CB 1.078 31.453 30.300 0.125 0.000 1.111 98 R HN 0.505 nan 8.270 nan 0.000 0.452 102 K N 0.918 121.310 120.400 -0.013 0.000 2.095 102 K HA 0.769 5.088 4.320 -0.002 0.000 0.252 102 K C -0.279 176.342 176.600 0.035 0.000 0.977 102 K CA -0.835 55.451 56.287 -0.001 0.000 0.900 102 K CB 1.761 34.261 32.500 -0.000 0.000 1.060 102 K HN 0.026 nan 8.250 nan 0.000 0.449 103 L N 3.098 124.320 121.223 -0.002 0.000 2.410 103 L HA 0.175 4.513 4.340 -0.002 0.000 0.273 103 L C 1.025 177.914 176.870 0.031 0.000 1.152 103 L CA -0.301 54.550 54.840 0.018 0.000 0.855 103 L CB 0.384 42.403 42.059 -0.066 0.000 1.129 103 L HN 0.777 nan 8.230 nan 0.000 0.463 104 I N -0.177 120.434 120.570 0.069 0.000 4.154 104 I HA 0.616 4.785 4.170 -0.002 0.000 0.334 104 I C 0.418 176.555 176.117 0.034 0.000 1.371 104 I CA -0.140 61.219 61.300 0.098 0.000 1.110 104 I CB 0.522 38.648 38.000 0.210 0.000 1.085 104 I HN 0.536 nan 8.210 nan 0.000 0.398 105 A N 0.149 122.919 122.820 -0.082 0.000 2.566 105 A HA 0.657 4.975 4.320 -0.002 0.000 0.290 105 A C -2.101 175.371 177.584 -0.187 0.000 1.071 105 A CA -0.468 51.459 52.037 -0.184 0.000 0.658 105 A CB 0.513 19.173 19.000 -0.566 0.000 1.285 105 A HN 0.169 nan 8.150 nan 0.000 0.427 106 Y N 1.036 121.262 120.300 -0.123 0.000 2.341 106 Y HA 0.465 5.014 4.550 -0.002 0.000 0.340 106 Y C -2.074 173.645 175.900 -0.303 0.000 0.997 106 Y CA -1.810 56.214 58.100 -0.127 0.000 1.149 106 Y CB 1.187 39.609 38.460 -0.064 0.000 1.171 106 Y HN 0.391 nan 8.280 nan 0.000 0.494 107 P HA 0.116 nan 4.420 nan 0.000 0.275 107 P C -0.027 177.142 177.300 -0.219 0.000 1.227 107 P CA 0.054 62.954 63.100 -0.334 0.000 0.781 107 P CB 1.474 32.851 31.700 -0.538 0.000 0.906 108 I N 0.457 120.961 120.570 -0.111 0.000 3.673 108 I HA 0.384 4.553 4.170 -0.002 0.000 0.281 108 I C 0.911 177.025 176.117 -0.005 0.000 1.182 108 I CA 0.256 61.549 61.300 -0.012 0.000 1.391 108 I CB -0.785 37.290 38.000 0.125 0.000 1.383 108 I HN 0.338 nan 8.210 nan 0.000 0.456 109 A N 0.513 123.332 122.820 -0.001 0.000 2.605 109 A HA 0.648 4.966 4.320 -0.002 0.000 0.294 109 A C -1.350 176.256 177.584 0.037 0.000 1.062 109 A CA -0.379 51.677 52.037 0.031 0.000 0.682 109 A CB 1.393 20.436 19.000 0.072 0.000 1.278 109 A HN -0.175 nan 8.150 nan 0.000 0.410 110 V N 1.655 121.610 119.914 0.068 0.000 2.407 110 V HA 0.432 4.551 4.120 -0.002 0.000 0.278 110 V C -0.106 176.069 176.094 0.135 0.000 1.037 110 V CA -0.202 62.169 62.300 0.118 0.000 0.900 110 V CB 1.121 33.056 31.823 0.188 0.000 0.983 110 V HN 0.862 nan 8.190 nan 0.000 0.459 111 E N 3.238 123.542 120.200 0.173 0.000 2.171 111 E HA 0.796 5.145 4.350 -0.002 0.000 0.271 111 E C -0.512 176.224 176.600 0.226 0.000 0.916 111 E CA -0.556 55.969 56.400 0.208 0.000 0.774 111 E CB 2.265 32.163 29.700 0.330 0.000 1.128 111 E HN 0.822 nan 8.360 nan 0.000 0.403 112 A N 3.146 126.056 122.820 0.150 0.000 2.515 112 A HA 0.527 4.845 4.320 -0.002 0.000 0.298 112 A C -0.940 176.669 177.584 0.042 0.000 1.059 112 A CA -0.746 51.373 52.037 0.136 0.000 0.698 112 A CB 0.884 19.951 19.000 0.113 0.000 1.289 112 A HN 0.573 nan 8.150 nan 0.000 0.404 113 L N 1.433 122.653 121.223 -0.004 0.000 2.439 113 L HA 0.433 4.772 4.340 -0.002 0.000 0.269 113 L C 0.562 177.421 176.870 -0.019 0.000 1.179 113 L CA 0.133 54.937 54.840 -0.061 0.000 0.828 113 L CB 1.165 43.142 42.059 -0.137 0.000 1.106 113 L HN 0.739 nan 8.230 nan 0.000 0.467 114 S N 1.609 117.306 115.700 -0.005 0.000 2.667 114 S HA 0.558 5.026 4.470 -0.002 0.000 0.292 114 S C -0.987 173.601 174.600 -0.020 0.000 1.126 114 S CA -0.658 57.552 58.200 0.016 0.000 0.881 114 S CB 2.013 65.266 63.200 0.087 0.000 1.132 114 S HN 0.361 nan 8.310 nan 0.000 0.492 115 L N 2.244 123.446 121.223 -0.035 0.000 2.319 115 L HA 0.549 4.887 4.340 -0.002 0.000 0.280 115 L C -1.241 175.636 176.870 0.012 0.000 1.099 115 L CA 0.264 55.065 54.840 -0.065 0.000 0.828 115 L CB -0.152 41.839 42.059 -0.114 0.000 1.150 115 L HN 0.517 nan 8.230 nan 0.000 0.442 116 I N 6.426 126.962 120.570 -0.058 0.000 2.404 116 I HA 0.374 4.542 4.170 -0.002 0.000 0.293 116 I C -1.055 175.044 176.117 -0.030 0.000 0.992 116 I CA -0.810 60.437 61.300 -0.088 0.000 1.149 116 I CB 1.289 39.078 38.000 -0.353 0.000 1.315 116 I HN 0.631 nan 8.210 nan 0.000 0.446 117 Y N 4.380 124.724 120.300 0.073 0.000 2.553 117 Y HA 0.516 5.065 4.550 -0.002 0.000 0.347 117 Y C -0.907 175.258 175.900 0.441 0.000 1.019 117 Y CA -1.529 56.726 58.100 0.258 0.000 1.032 117 Y CB 0.983 39.505 38.460 0.103 0.000 1.284 117 Y HN 0.464 nan 8.280 nan 0.000 0.466 118 N N 2.839 121.768 118.700 0.382 0.000 2.420 118 N HA 0.156 4.895 4.740 -0.002 0.000 0.249 118 N C 0.030 175.578 175.510 0.064 0.000 1.033 118 N CA -0.133 52.965 53.050 0.079 0.000 0.944 118 N CB 1.109 39.542 38.487 -0.091 0.000 1.113 118 N HN 0.918 nan 8.380 nan 0.000 0.502 119 K N 1.940 122.294 120.400 -0.076 0.000 2.283 119 K HA -0.072 4.247 4.320 -0.002 0.000 0.202 119 K C 0.293 176.920 176.600 0.045 0.000 1.048 119 K CA 0.928 57.225 56.287 0.016 0.000 0.948 119 K CB 0.407 32.858 32.500 -0.081 0.000 0.742 119 K HN 0.509 nan 8.250 nan 0.000 0.458 120 D N 0.841 121.244 120.400 0.005 0.000 2.137 120 D HA -0.060 4.578 4.640 -0.002 0.000 0.202 120 D C 1.855 178.164 176.300 0.016 0.000 0.970 120 D CA 0.868 54.869 54.000 0.001 0.000 0.837 120 D CB 0.008 40.794 40.800 -0.024 0.000 0.981 120 D HN 0.106 nan 8.370 nan 0.000 0.475 121 L N -0.490 120.745 121.223 0.021 0.000 2.179 121 L HA 0.037 4.376 4.340 -0.002 0.000 0.208 121 L C 0.575 177.483 176.870 0.063 0.000 1.096 121 L CA 0.419 55.279 54.840 0.032 0.000 0.779 121 L CB 0.307 42.380 42.059 0.024 0.000 0.922 121 L HN -0.006 nan 8.230 nan 0.000 0.443 122 L N 0.076 121.367 121.223 0.114 0.000 2.457 122 L HA 0.339 4.677 4.340 -0.002 0.000 0.259 122 L C -2.059 174.921 176.870 0.183 0.000 1.377 122 L CA -1.197 53.722 54.840 0.132 0.000 0.887 122 L CB 0.861 43.015 42.059 0.159 0.000 1.085 122 L HN -0.267 nan 8.230 nan 0.000 0.509 123 P HA -0.046 nan 4.420 nan 0.000 0.220 123 P C -0.386 176.949 177.300 0.058 0.000 1.148 123 P CA 1.066 64.238 63.100 0.120 0.000 0.803 123 P CB 0.081 31.815 31.700 0.057 0.000 0.782 124 N N 0.660 119.351 118.700 -0.016 0.000 2.851 124 N HA 0.217 4.956 4.740 -0.002 0.000 0.248 124 N C -2.575 172.840 175.510 -0.159 0.000 1.221 124 N CA -1.497 51.499 53.050 -0.090 0.000 0.847 124 N CB 0.525 38.978 38.487 -0.056 0.000 1.150 124 N HN 0.163 nan 8.380 nan 0.000 0.507 125 P HA 0.137 nan 4.420 nan 0.000 0.269 125 P C -2.542 174.607 177.300 -0.250 0.000 1.215 125 P CA -0.878 62.007 63.100 -0.357 0.000 0.780 125 P CB 0.188 31.436 31.700 -0.754 0.000 0.898 126 P HA 0.176 nan 4.420 nan 0.000 0.275 126 P C 0.226 177.420 177.300 -0.176 0.000 1.227 126 P CA -0.123 62.885 63.100 -0.153 0.000 0.781 126 P CB 1.122 32.743 31.700 -0.132 0.000 0.906 127 K N 0.278 120.600 120.400 -0.131 0.000 2.365 127 K HA 0.060 4.379 4.320 -0.002 0.000 0.197 127 K C 1.059 177.595 176.600 -0.106 0.000 1.042 127 K CA 0.743 56.958 56.287 -0.120 0.000 0.987 127 K CB 0.034 32.483 32.500 -0.086 0.000 0.779 127 K HN 0.624 nan 8.250 nan 0.000 0.484 128 T N -3.874 110.628 114.554 -0.087 0.000 2.908 128 T HA 0.197 4.546 4.350 -0.002 0.000 0.290 128 T C 0.227 174.912 174.700 -0.026 0.000 1.034 128 T CA -0.939 61.143 62.100 -0.030 0.000 1.010 128 T CB 1.147 70.023 68.868 0.013 0.000 1.068 128 T HN 0.170 nan 8.240 nan 0.000 0.481 129 W N 0.815 122.085 121.300 -0.049 0.000 2.363 129 W HA 0.056 4.715 4.660 -0.002 0.000 0.296 129 W C 2.182 178.740 176.519 0.065 0.000 1.212 129 W CA 0.972 58.290 57.345 -0.044 0.000 1.260 129 W CB -0.230 29.055 29.460 -0.291 0.000 1.131 129 W HN 0.826 nan 8.180 nan 0.000 0.530 130 E N 0.172 120.499 120.200 0.213 0.000 2.209 130 E HA -0.245 4.104 4.350 -0.002 0.000 0.196 130 E C 1.836 178.594 176.600 0.263 0.000 0.993 130 E CA 1.732 58.307 56.400 0.291 0.000 0.819 130 E CB -0.419 29.365 29.700 0.140 0.000 0.745 130 E HN 0.514 nan 8.360 nan 0.000 0.477 131 E N 0.251 120.542 120.200 0.153 0.000 2.489 131 E HA -0.026 4.323 4.350 -0.002 0.000 0.193 131 E C 1.655 178.292 176.600 0.062 0.000 1.057 131 E CA 0.121 56.571 56.400 0.082 0.000 0.866 131 E CB -0.055 29.661 29.700 0.026 0.000 0.916 131 E HN 0.297 nan 8.360 nan 0.000 0.500 132 I N 1.582 122.223 120.570 0.119 0.000 2.252 132 I HA -0.126 4.042 4.170 -0.002 0.000 0.245 132 I C -0.565 175.504 176.117 -0.080 0.000 1.102 132 I CA 0.711 62.044 61.300 0.056 0.000 1.385 132 I CB -1.073 37.017 38.000 0.150 0.000 1.064 132 I HN 0.099 nan 8.210 nan 0.000 0.414 133 P HA -0.203 nan 4.420 nan 0.000 0.216 133 P C 1.480 178.591 177.300 -0.315 0.000 1.153 133 P CA 1.926 64.695 63.100 -0.552 0.000 0.858 133 P CB -0.007 31.538 31.700 -0.259 0.000 0.789 134 A N -0.942 121.819 122.820 -0.099 0.000 1.930 134 A HA -0.150 4.169 4.320 -0.002 0.000 0.217 134 A C 2.129 179.695 177.584 -0.031 0.000 1.175 134 A CA 1.304 53.321 52.037 -0.034 0.000 0.627 134 A CB -1.622 17.380 19.000 0.003 0.000 0.815 134 A HN 0.154 nan 8.150 nan 0.000 0.443 135 L N 0.378 121.578 121.223 -0.037 0.000 2.046 135 L HA -0.153 4.186 4.340 -0.002 0.000 0.208 135 L C 1.910 178.771 176.870 -0.014 0.000 1.077 135 L CA 2.767 57.596 54.840 -0.019 0.000 0.747 135 L CB -0.667 41.382 42.059 -0.018 0.000 0.896 135 L HN 0.494 nan 8.230 nan 0.000 0.432 136 D N -0.770 119.600 120.400 -0.051 0.000 2.117 136 D HA -0.223 4.415 4.640 -0.002 0.000 0.197 136 D C 2.124 178.457 176.300 0.055 0.000 0.987 136 D CA 1.414 55.416 54.000 0.003 0.000 0.829 136 D CB 0.027 40.817 40.800 -0.016 0.000 0.961 136 D HN 0.300 nan 8.370 nan 0.000 0.460 137 K N 0.031 120.458 120.400 0.045 0.000 2.063 137 K HA -0.193 4.125 4.320 -0.002 0.000 0.208 137 K C 2.178 178.809 176.600 0.051 0.000 1.048 137 K CA 1.208 57.543 56.287 0.080 0.000 0.928 137 K CB -0.115 32.431 32.500 0.076 0.000 0.713 137 K HN 0.316 nan 8.250 nan 0.000 0.442 138 E N 0.856 121.076 120.200 0.032 0.000 2.047 138 E HA -0.151 4.198 4.350 -0.002 0.000 0.191 138 E C 2.044 178.662 176.600 0.029 0.000 0.987 138 E CA 0.752 57.168 56.400 0.026 0.000 0.799 138 E CB 0.066 29.776 29.700 0.018 0.000 0.752 138 E HN 0.201 nan 8.360 nan 0.000 0.449 139 L N 0.727 121.969 121.223 0.033 0.000 2.083 139 L HA -0.175 4.164 4.340 -0.002 0.000 0.209 139 L C 2.538 179.430 176.870 0.038 0.000 1.083 139 L CA 0.839 55.700 54.840 0.035 0.000 0.752 139 L CB -0.275 41.809 42.059 0.042 0.000 0.899 139 L HN -0.001 nan 8.230 nan 0.000 0.433 140 K N 0.230 120.659 120.400 0.049 0.000 2.147 140 K HA -0.096 4.223 4.320 -0.002 0.000 0.205 140 K C 2.080 178.700 176.600 0.034 0.000 1.049 140 K CA 1.374 57.690 56.287 0.047 0.000 0.936 140 K CB -0.339 32.199 32.500 0.064 0.000 0.722 140 K HN 0.289 nan 8.250 nan 0.000 0.446 141 A N 1.221 124.059 122.820 0.031 0.000 2.121 141 A HA -0.106 4.213 4.320 -0.002 0.000 0.218 141 A C 1.551 179.146 177.584 0.018 0.000 1.154 141 A CA 1.156 53.207 52.037 0.023 0.000 0.679 141 A CB -0.093 18.920 19.000 0.022 0.000 0.795 141 A HN 0.227 nan 8.150 nan 0.000 0.458 142 K N -1.239 119.172 120.400 0.019 0.000 2.397 142 K HA 0.300 4.618 4.320 -0.002 0.000 0.202 142 K C 0.782 177.390 176.600 0.013 0.000 1.022 142 K CA 0.351 56.646 56.287 0.014 0.000 1.141 142 K CB 0.234 32.742 32.500 0.013 0.000 0.857 142 K HN 0.520 nan 8.250 nan 0.000 0.514 143 G N 2.132 110.942 108.800 0.016 0.000 2.176 143 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.252 143 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.252 143 G C -0.123 174.787 174.900 0.016 0.000 1.024 143 G CA 0.407 45.515 45.100 0.014 0.000 0.755 143 G HN 0.118 nan 8.290 nan 0.000 0.507 144 K N -0.513 119.900 120.400 0.022 0.000 2.261 144 K HA 0.853 5.172 4.320 -0.002 0.000 0.242 144 K C 0.209 176.835 176.600 0.043 0.000 1.083 144 K CA -0.005 56.298 56.287 0.026 0.000 0.880 144 K CB 1.708 34.220 32.500 0.021 0.000 1.353 144 K HN 0.720 nan 8.250 nan 0.000 0.486 145 S N -1.763 113.970 115.700 0.055 0.000 2.595 145 S HA 0.625 5.094 4.470 -0.002 0.000 0.281 145 S C 0.534 175.186 174.600 0.086 0.000 1.117 145 S CA -0.291 57.955 58.200 0.076 0.000 0.873 145 S CB 1.817 65.066 63.200 0.081 0.000 1.108 145 S HN 0.555 nan 8.310 nan 0.000 0.477 146 A N 0.580 123.455 122.820 0.091 0.000 1.854 146 A HA 0.445 4.764 4.320 -0.002 0.000 0.214 146 A C 0.572 178.227 177.584 0.119 0.000 1.192 146 A CA 1.144 53.233 52.037 0.087 0.000 0.611 146 A CB -0.617 18.417 19.000 0.057 0.000 0.832 146 A HN 1.150 nan 8.150 nan 0.000 0.442 147 L N -1.040 120.268 121.223 0.142 0.000 2.464 147 L HA 0.705 5.043 4.340 -0.002 0.000 0.266 147 L C -1.281 175.716 176.870 0.211 0.000 0.965 147 L CA -0.206 54.745 54.840 0.186 0.000 0.833 147 L CB 1.785 43.965 42.059 0.203 0.000 1.296 147 L HN 0.333 nan 8.230 nan 0.000 0.405 148 M N 6.232 125.968 119.600 0.226 0.000 2.326 148 M HA 0.627 5.106 4.480 -0.002 0.000 0.292 148 M C -1.463 174.982 176.300 0.241 0.000 1.081 148 M CA -0.421 54.979 55.300 0.166 0.000 0.919 148 M CB 2.082 34.739 32.600 0.096 0.000 1.634 148 M HN 0.595 nan 8.290 nan 0.000 0.451 149 F N 0.004 119.966 119.950 0.021 0.000 2.686 149 F HA 0.594 5.119 4.527 -0.002 0.000 0.311 149 F C -0.763 174.981 175.800 -0.092 0.000 1.128 149 F CA -1.275 56.701 58.000 -0.039 0.000 0.946 149 F CB 0.927 39.971 39.000 0.073 0.000 1.336 149 F HN 0.470 nan 8.300 nan 0.000 0.457 150 N N 1.811 120.420 118.700 -0.152 0.000 2.429 150 N HA 0.113 4.852 4.740 -0.002 0.000 0.271 150 N C 0.032 175.454 175.510 -0.147 0.000 1.272 150 N CA 0.154 53.027 53.050 -0.296 0.000 0.921 150 N CB 0.429 38.486 38.487 -0.716 0.000 1.128 150 N HN 0.807 nan 8.380 nan 0.000 0.481 151 L N 2.342 123.464 121.223 -0.167 0.000 2.667 151 L HA 0.141 4.480 4.340 -0.002 0.000 0.232 151 L C 1.217 178.105 176.870 0.030 0.000 1.138 151 L CA 0.017 54.799 54.840 -0.097 0.000 0.921 151 L CB 0.129 42.073 42.059 -0.191 0.000 1.180 151 L HN 0.440 nan 8.230 nan 0.000 0.487 152 Q N -0.334 119.496 119.800 0.049 0.000 2.396 152 Q HA 0.186 4.525 4.340 -0.002 0.000 0.209 152 Q C 0.141 176.230 176.000 0.147 0.000 0.906 152 Q CA 0.518 56.370 55.803 0.081 0.000 0.927 152 Q CB 0.851 29.622 28.738 0.056 0.000 1.069 152 Q HN 0.271 nan 8.270 nan 0.000 0.523 153 E N 1.449 121.791 120.200 0.237 0.000 2.165 153 E HA 0.197 4.546 4.350 -0.002 0.000 0.266 153 E C -1.865 174.995 176.600 0.433 0.000 0.889 153 E CA -2.069 54.523 56.400 0.319 0.000 0.756 153 E CB 2.059 32.016 29.700 0.429 0.000 1.131 153 E HN -0.129 nan 8.360 nan 0.000 0.411 154 P HA -0.174 nan 4.420 nan 0.000 0.222 154 P C 1.327 178.973 177.300 0.577 0.000 1.147 154 P CA 0.801 64.175 63.100 0.456 0.000 0.790 154 P CB 0.126 32.109 31.700 0.472 0.000 0.780 155 Y N 0.495 120.907 120.300 0.187 0.000 2.193 155 Y HA -0.226 4.323 4.550 -0.002 0.000 0.285 155 Y C 1.859 177.884 175.900 0.208 0.000 1.166 155 Y CA 1.695 59.842 58.100 0.077 0.000 1.181 155 Y CB -1.028 37.241 38.460 -0.319 0.000 0.976 155 Y HN -0.200 nan 8.280 nan 0.000 0.520 156 F N -0.955 119.225 119.950 0.383 0.000 2.512 156 F HA -0.037 4.488 4.527 -0.002 0.000 0.296 156 F C 2.422 178.422 175.800 0.334 0.000 1.110 156 F CA 1.376 59.570 58.000 0.323 0.000 1.446 156 F CB -0.637 38.680 39.000 0.528 0.000 1.092 156 F HN 0.075 nan 8.300 nan 0.000 0.554 157 T N -3.747 111.153 114.554 0.577 0.000 3.037 157 T HA -0.133 4.216 4.350 -0.002 0.000 0.251 157 T C 1.878 176.738 174.700 0.266 0.000 1.079 157 T CA -0.067 62.292 62.100 0.432 0.000 1.067 157 T CB -0.691 68.414 68.868 0.395 0.000 0.948 157 T HN 0.469 nan 8.240 nan 0.000 0.496 158 W N 2.980 124.393 121.300 0.188 0.000 2.321 158 W HA -0.092 4.567 4.660 -0.002 0.000 0.306 158 W C -1.655 174.866 176.519 0.003 0.000 1.217 158 W CA 1.294 58.718 57.345 0.132 0.000 1.257 158 W CB -1.104 28.532 29.460 0.292 0.000 1.145 158 W HN 0.280 nan 8.180 nan 0.000 0.509 159 P HA -0.220 nan 4.420 nan 0.000 0.216 159 P C 1.736 178.919 177.300 -0.196 0.000 1.150 159 P CA 1.681 64.734 63.100 -0.078 0.000 0.843 159 P CB -0.462 31.253 31.700 0.026 0.000 0.787 160 L N -1.285 119.783 121.223 -0.258 0.000 2.127 160 L HA 0.035 4.373 4.340 -0.002 0.000 0.203 160 L C 2.185 178.734 176.870 -0.535 0.000 1.080 160 L CA 1.443 55.977 54.840 -0.511 0.000 0.768 160 L CB -1.051 40.499 42.059 -0.848 0.000 0.924 160 L HN -0.174 nan 8.230 nan 0.000 0.444 161 I N 0.018 120.285 120.570 -0.505 0.000 2.286 161 I HA -0.267 3.902 4.170 -0.002 0.000 0.248 161 I C 2.496 178.216 176.117 -0.661 0.000 1.115 161 I CA 1.215 62.184 61.300 -0.552 0.000 1.392 161 I CB -0.532 37.131 38.000 -0.561 0.000 1.065 161 I HN 0.367 nan 8.210 nan 0.000 0.418 162 A N 0.535 122.822 122.820 -0.889 0.000 2.014 162 A HA -0.019 4.300 4.320 -0.002 0.000 0.218 162 A C 2.542 179.953 177.584 -0.288 0.000 1.163 162 A CA 1.294 52.923 52.037 -0.680 0.000 0.652 162 A CB -0.610 17.930 19.000 -0.766 0.000 0.808 162 A HN 0.404 nan 8.150 nan 0.000 0.449 163 A N 0.223 122.915 122.820 -0.212 0.000 1.884 163 A HA -0.274 4.045 4.320 -0.002 0.000 0.219 163 A C 1.795 179.382 177.584 0.005 0.000 1.197 163 A CA 2.312 54.321 52.037 -0.047 0.000 0.637 163 A CB -0.578 18.455 19.000 0.055 0.000 0.827 163 A HN 0.476 nan 8.150 nan 0.000 0.450 164 D N -3.139 117.289 120.400 0.047 0.000 2.340 164 D HA 0.343 4.982 4.640 -0.002 0.000 0.217 164 D C 0.909 177.210 176.300 0.001 0.000 1.081 164 D CA 1.121 55.137 54.000 0.026 0.000 0.842 164 D CB 0.209 41.055 40.800 0.077 0.000 0.934 164 D HN 0.497 nan 8.370 nan 0.000 0.511 165 G N -1.239 107.551 108.800 -0.018 0.000 3.254 165 G HA2 -0.026 3.933 3.960 -0.002 0.000 0.219 165 G HA3 -0.026 3.933 3.960 -0.002 0.000 0.219 165 G C 0.729 175.657 174.900 0.045 0.000 0.964 165 G CA -0.202 44.917 45.100 0.031 0.000 0.823 165 G HN 0.460 nan 8.290 nan 0.000 0.579 166 G N 0.501 109.235 108.800 -0.109 0.000 2.432 166 G HA2 0.599 4.557 3.960 -0.002 0.000 0.239 166 G HA3 0.599 4.557 3.960 -0.002 0.000 0.239 166 G C -0.235 174.658 174.900 -0.012 0.000 1.291 166 G CA 0.756 45.738 45.100 -0.196 0.000 0.863 166 G HN 1.439 nan 8.290 nan 0.000 0.560 167 Y N -1.552 118.812 120.300 0.107 0.000 2.638 167 Y HA 0.729 5.278 4.550 -0.002 0.000 0.335 167 Y C 0.562 176.616 175.900 0.257 0.000 1.155 167 Y CA -0.803 57.446 58.100 0.248 0.000 1.046 167 Y CB 0.808 39.341 38.460 0.121 0.000 1.303 167 Y HN 0.662 nan 8.280 nan 0.000 0.460 168 A N 1.225 124.164 122.820 0.198 0.000 1.974 168 A HA 0.430 4.749 4.320 -0.002 0.000 0.219 168 A C -0.492 176.732 177.584 -0.601 0.000 1.479 168 A CA 0.752 52.430 52.037 -0.599 0.000 0.615 168 A CB -0.394 17.870 19.000 -1.226 0.000 1.130 168 A HN 0.552 nan 8.150 nan 0.000 0.497 169 F N -0.401 119.616 119.950 0.113 0.000 2.507 169 F HA 0.540 5.066 4.527 -0.002 0.000 0.325 169 F C 0.059 176.105 175.800 0.411 0.000 1.116 169 F CA -1.115 57.029 58.000 0.240 0.000 0.930 169 F CB 1.610 40.641 39.000 0.052 0.000 1.146 169 F HN 0.025 nan 8.300 nan 0.000 0.447 170 K N 2.429 123.130 120.400 0.502 0.000 2.447 170 K HA 0.056 4.374 4.320 -0.002 0.000 0.281 170 K C -1.630 175.152 176.600 0.302 0.000 1.031 170 K CA 0.254 56.662 56.287 0.202 0.000 1.019 170 K CB -0.088 32.474 32.500 0.102 0.000 0.918 170 K HN 0.552 nan 8.250 nan 0.000 0.476 171 Y N 3.368 123.693 120.300 0.042 0.000 2.342 171 Y HA 0.364 4.913 4.550 -0.002 0.000 0.338 171 Y C -0.743 175.086 175.900 -0.118 0.000 0.965 171 Y CA -0.449 57.574 58.100 -0.129 0.000 1.159 171 Y CB 0.995 39.288 38.460 -0.278 0.000 1.157 171 Y HN 0.688 nan 8.280 nan 0.000 0.486 172 E N 4.481 124.368 120.200 -0.522 0.000 2.290 172 E HA 0.239 4.588 4.350 -0.002 0.000 0.274 172 E C -0.994 175.341 176.600 -0.442 0.000 0.889 172 E CA -0.730 55.460 56.400 -0.350 0.000 0.760 172 E CB 1.034 30.630 29.700 -0.174 0.000 1.206 172 E HN 0.867 nan 8.360 nan 0.000 0.419 173 N N 2.200 120.710 118.700 -0.316 0.000 2.725 173 N HA -0.269 4.470 4.740 -0.002 0.000 0.251 173 N C 0.524 175.830 175.510 -0.340 0.000 1.031 173 N CA 0.453 53.357 53.050 -0.243 0.000 0.720 173 N CB -0.848 37.543 38.487 -0.160 0.000 0.930 173 N HN 0.913 nan 8.380 nan 0.000 0.543 174 G N -0.734 107.745 108.800 -0.534 0.000 2.187 174 G HA2 -0.378 3.580 3.960 -0.002 0.000 0.261 174 G HA3 -0.378 3.580 3.960 -0.002 0.000 0.261 174 G C -0.062 174.463 174.900 -0.626 0.000 1.000 174 G CA 0.907 45.720 45.100 -0.478 0.000 0.718 174 G HN 0.496 nan 8.290 nan 0.000 0.519 175 K N -0.408 119.404 120.400 -0.979 0.000 2.507 175 K HA 0.463 4.782 4.320 -0.002 0.000 0.251 175 K C -1.011 175.358 176.600 -0.386 0.000 0.943 175 K CA -0.838 55.187 56.287 -0.437 0.000 0.794 175 K CB 1.183 33.553 32.500 -0.217 0.000 1.188 175 K HN 0.032 nan 8.250 nan 0.000 0.428 176 Y N 1.526 121.886 120.300 0.101 0.000 2.359 176 Y HA 0.071 4.619 4.550 -0.002 0.000 0.334 176 Y C 0.585 176.540 175.900 0.091 0.000 1.058 176 Y CA -0.188 58.029 58.100 0.195 0.000 1.244 176 Y CB 0.729 39.316 38.460 0.212 0.000 1.187 176 Y HN 0.438 nan 8.280 nan 0.000 0.510 177 D N 4.403 124.971 120.400 0.279 0.000 2.396 177 D HA 0.108 4.747 4.640 -0.002 0.000 0.225 177 D C 0.857 177.321 176.300 0.273 0.000 1.121 177 D CA -0.368 53.753 54.000 0.202 0.000 0.853 177 D CB 0.521 41.417 40.800 0.160 0.000 1.043 177 D HN 0.618 nan 8.370 nan 0.000 0.500 178 I N 0.655 121.332 120.570 0.178 0.000 3.176 178 I HA -0.041 4.127 4.170 -0.002 0.000 0.275 178 I C 1.097 177.395 176.117 0.301 0.000 1.298 178 I CA 0.528 61.949 61.300 0.201 0.000 1.445 178 I CB -0.019 37.978 38.000 -0.005 0.000 1.075 178 I HN 0.047 nan 8.210 nan 0.000 0.482 179 K N 0.518 121.051 120.400 0.223 0.000 2.393 179 K HA 0.091 4.410 4.320 -0.002 0.000 0.193 179 K C 0.184 176.899 176.600 0.191 0.000 1.026 179 K CA 0.127 56.523 56.287 0.183 0.000 1.064 179 K CB 0.138 32.713 32.500 0.125 0.000 0.833 179 K HN 0.183 nan 8.250 nan 0.000 0.521 180 D N 1.436 121.984 120.400 0.247 0.000 2.473 180 D HA 0.144 4.783 4.640 -0.002 0.000 0.226 180 D C -1.287 175.201 176.300 0.313 0.000 1.089 180 D CA -0.310 53.846 54.000 0.260 0.000 0.883 180 D CB 0.734 41.694 40.800 0.266 0.000 1.029 180 D HN -0.268 nan 8.370 nan 0.000 0.517 181 V N 2.325 122.323 119.914 0.140 0.000 2.628 181 V HA 0.668 4.787 4.120 -0.002 0.000 0.306 181 V C 1.095 176.983 176.094 -0.343 0.000 1.045 181 V CA -0.844 61.407 62.300 -0.081 0.000 0.905 181 V CB 2.132 33.892 31.823 -0.104 0.000 0.997 181 V HN 0.601 nan 8.190 nan 0.000 0.436 182 G N 2.225 110.539 108.800 -0.811 0.000 4.291 182 G HA2 0.333 4.292 3.960 -0.002 0.000 0.304 182 G HA3 0.333 4.292 3.960 -0.002 0.000 0.304 182 G C 0.509 175.157 174.900 -0.421 0.000 1.264 182 G CA 0.067 44.471 45.100 -1.160 0.000 1.039 182 G HN 0.512 nan 8.290 nan 0.000 0.578 183 V N 0.521 120.334 119.914 -0.168 0.000 2.878 183 V HA 0.009 4.128 4.120 -0.002 0.000 0.250 183 V C 1.788 177.866 176.094 -0.028 0.000 1.075 183 V CA 1.738 64.045 62.300 0.011 0.000 1.096 183 V CB 0.464 32.336 31.823 0.081 0.000 0.724 183 V HN 0.593 nan 8.190 nan 0.000 0.467 184 D N 0.021 120.387 120.400 -0.057 0.000 2.501 184 D HA 0.045 4.684 4.640 -0.002 0.000 0.226 184 D C 0.366 176.642 176.300 -0.041 0.000 1.198 184 D CA -0.364 53.616 54.000 -0.034 0.000 0.830 184 D CB -0.647 40.145 40.800 -0.013 0.000 1.014 184 D HN 0.534 nan 8.370 nan 0.000 0.496 185 N N 0.196 118.853 118.700 -0.072 0.000 2.347 185 N HA 0.254 4.993 4.740 -0.002 0.000 0.253 185 N C 1.354 176.849 175.510 -0.025 0.000 1.274 185 N CA 0.078 53.100 53.050 -0.047 0.000 0.941 185 N CB 0.491 38.944 38.487 -0.056 0.000 1.200 185 N HN -0.080 nan 8.380 nan 0.000 0.514 186 A N -0.066 122.751 122.820 -0.004 0.000 1.908 186 A HA -0.046 4.272 4.320 -0.002 0.000 0.218 186 A C 2.061 179.650 177.584 0.007 0.000 1.181 186 A CA 2.117 54.157 52.037 0.005 0.000 0.627 186 A CB -1.746 17.261 19.000 0.011 0.000 0.818 186 A HN 0.827 nan 8.150 nan 0.000 0.445 187 G N -0.600 108.201 108.800 0.001 0.000 2.446 187 G HA2 -0.027 3.932 3.960 -0.002 0.000 0.217 187 G HA3 -0.027 3.932 3.960 -0.002 0.000 0.217 187 G C 1.783 176.662 174.900 -0.035 0.000 1.168 187 G CA 1.631 46.731 45.100 -0.000 0.000 0.771 187 G HN 0.846 nan 8.290 nan 0.000 0.551 188 A N 0.776 123.545 122.820 -0.085 0.000 1.877 188 A HA -0.032 4.286 4.320 -0.002 0.000 0.216 188 A C 2.313 179.849 177.584 -0.080 0.000 1.186 188 A CA 2.100 54.058 52.037 -0.133 0.000 0.620 188 A CB -0.408 18.521 19.000 -0.118 0.000 0.822 188 A HN 0.382 nan 8.150 nan 0.000 0.443 189 K N -0.385 119.995 120.400 -0.034 0.000 2.057 189 K HA -0.060 4.259 4.320 -0.002 0.000 0.207 189 K C 2.316 178.926 176.600 0.017 0.000 1.049 189 K CA 1.129 57.411 56.287 -0.008 0.000 0.931 189 K CB -0.331 32.172 32.500 0.005 0.000 0.714 189 K HN 0.454 nan 8.250 nan 0.000 0.440 190 A N 1.064 123.919 122.820 0.058 0.000 1.877 190 A HA -0.113 4.206 4.320 -0.002 0.000 0.216 190 A C 2.413 180.082 177.584 0.143 0.000 1.186 190 A CA 2.031 54.170 52.037 0.169 0.000 0.620 190 A CB -1.309 17.830 19.000 0.232 0.000 0.822 190 A HN 0.437 nan 8.150 nan 0.000 0.443 191 G N -0.365 108.412 108.800 -0.039 0.000 2.421 191 G HA2 -0.148 3.811 3.960 -0.002 0.000 0.216 191 G HA3 -0.148 3.811 3.960 -0.002 0.000 0.216 191 G C 1.482 176.176 174.900 -0.344 0.000 1.171 191 G CA 1.213 46.021 45.100 -0.486 0.000 0.775 191 G HN 0.453 nan 8.290 nan 0.000 0.543 192 L N 1.017 122.134 121.223 -0.177 0.000 2.083 192 L HA 0.012 4.351 4.340 -0.002 0.000 0.209 192 L C 2.901 179.734 176.870 -0.062 0.000 1.083 192 L CA 2.361 57.138 54.840 -0.104 0.000 0.752 192 L CB -0.973 41.056 42.059 -0.051 0.000 0.899 192 L HN 0.187 nan 8.230 nan 0.000 0.433 193 T N -0.817 113.724 114.554 -0.022 0.000 2.788 193 T HA -0.221 4.127 4.350 -0.002 0.000 0.268 193 T C 1.632 176.341 174.700 0.016 0.000 1.044 193 T CA 1.768 63.877 62.100 0.013 0.000 1.139 193 T CB -0.486 68.416 68.868 0.057 0.000 0.867 193 T HN 0.362 nan 8.240 nan 0.000 0.454 194 F N 1.258 121.127 119.950 -0.135 0.000 2.146 194 F HA 0.004 4.530 4.527 -0.002 0.000 0.298 194 F C 1.983 177.701 175.800 -0.137 0.000 1.096 194 F CA 0.726 58.643 58.000 -0.139 0.000 1.275 194 F CB -0.450 38.334 39.000 -0.359 0.000 1.008 194 F HN 0.028 nan 8.300 nan 0.000 0.480 195 L N -0.227 120.950 121.223 -0.077 0.000 1.989 195 L HA -0.204 4.134 4.340 -0.002 0.000 0.211 195 L C 2.230 179.049 176.870 -0.084 0.000 1.071 195 L CA 1.725 56.523 54.840 -0.070 0.000 0.749 195 L CB -0.805 41.220 42.059 -0.056 0.000 0.890 195 L HN 0.032 nan 8.230 nan 0.000 0.431 196 V N -0.230 119.639 119.914 -0.075 0.000 2.407 196 V HA -0.279 3.840 4.120 -0.002 0.000 0.248 196 V C 2.178 178.220 176.094 -0.087 0.000 1.055 196 V CA 1.863 64.126 62.300 -0.063 0.000 1.049 196 V CB -0.841 30.958 31.823 -0.040 0.000 0.662 196 V HN 0.488 nan 8.190 nan 0.000 0.455 197 D N 0.100 120.422 120.400 -0.130 0.000 2.144 197 D HA -0.114 4.525 4.640 -0.002 0.000 0.199 197 D C 2.139 178.350 176.300 -0.148 0.000 0.984 197 D CA 1.069 54.980 54.000 -0.149 0.000 0.834 197 D CB -0.187 40.494 40.800 -0.198 0.000 0.955 197 D HN 0.349 nan 8.370 nan 0.000 0.465 198 L N 0.286 121.399 121.223 -0.183 0.000 2.083 198 L HA -0.148 4.191 4.340 -0.002 0.000 0.209 198 L C 2.422 179.281 176.870 -0.019 0.000 1.083 198 L CA 0.767 55.590 54.840 -0.029 0.000 0.752 198 L CB -0.270 41.807 42.059 0.030 0.000 0.899 198 L HN 0.032 nan 8.230 nan 0.000 0.433 199 I N -0.565 119.973 120.570 -0.052 0.000 2.286 199 I HA -0.241 3.927 4.170 -0.002 0.000 0.245 199 I C 2.481 178.547 176.117 -0.084 0.000 1.104 199 I CA 1.165 62.429 61.300 -0.060 0.000 1.397 199 I CB -0.242 37.726 38.000 -0.053 0.000 1.072 199 I HN 0.135 nan 8.210 nan 0.000 0.417 200 K N 0.637 120.987 120.400 -0.083 0.000 2.147 200 K HA -0.108 4.211 4.320 -0.002 0.000 0.205 200 K C 1.207 177.736 176.600 -0.118 0.000 1.049 200 K CA 1.055 57.293 56.287 -0.082 0.000 0.936 200 K CB -0.136 32.326 32.500 -0.064 0.000 0.722 200 K HN 0.280 nan 8.250 nan 0.000 0.446 201 N N 0.729 119.326 118.700 -0.171 0.000 2.314 201 N HA -0.002 4.737 4.740 -0.002 0.000 0.200 201 N C -0.533 174.656 175.510 -0.535 0.000 1.135 201 N CA 0.330 53.199 53.050 -0.301 0.000 0.835 201 N CB 0.694 39.034 38.487 -0.244 0.000 0.989 201 N HN 0.024 nan 8.380 nan 0.000 0.478 202 K N -0.266 119.941 120.400 -0.322 0.000 3.281 202 K HA -0.184 4.134 4.320 -0.002 0.000 0.295 202 K C 0.149 176.614 176.600 -0.226 0.000 1.233 202 K CA 0.575 56.720 56.287 -0.236 0.000 0.866 202 K CB -2.117 30.273 32.500 -0.182 0.000 1.265 202 K HN 0.483 nan 8.250 nan 0.000 0.482 203 H N -1.011 118.056 119.070 -0.005 0.000 2.535 203 H HA 0.276 4.831 4.556 -0.002 0.000 0.273 203 H C 1.110 176.454 175.328 0.025 0.000 0.983 203 H CA 0.660 56.719 56.048 0.018 0.000 1.238 203 H CB 0.355 30.133 29.762 0.027 0.000 1.412 203 H HN 0.268 nan 8.280 nan 0.000 0.562 204 M N -0.043 119.603 119.600 0.077 0.000 2.622 204 M HA 0.247 4.726 4.480 -0.002 0.000 0.276 204 M C -0.993 175.293 176.300 -0.023 0.000 1.265 204 M CA -0.583 54.734 55.300 0.028 0.000 0.850 204 M CB 2.720 35.328 32.600 0.013 0.000 1.720 204 M HN -0.102 nan 8.290 nan 0.000 0.465 205 N N -0.306 118.369 118.700 -0.042 0.000 2.372 205 N HA 0.510 5.248 4.740 -0.002 0.000 0.291 205 N C 0.331 175.803 175.510 -0.064 0.000 1.024 205 N CA -0.327 52.696 53.050 -0.046 0.000 0.873 205 N CB 1.997 40.464 38.487 -0.034 0.000 1.206 205 N HN 0.763 nan 8.380 nan 0.000 0.486 206 A N 1.374 124.163 122.820 -0.053 0.000 2.019 206 A HA -0.198 4.121 4.320 -0.002 0.000 0.219 206 A C 1.357 178.912 177.584 -0.048 0.000 1.164 206 A CA 1.594 53.600 52.037 -0.052 0.000 0.644 206 A CB -0.349 18.630 19.000 -0.035 0.000 0.805 206 A HN 0.854 nan 8.150 nan 0.000 0.449 207 D N -1.324 119.052 120.400 -0.040 0.000 2.328 207 D HA 0.033 4.672 4.640 -0.002 0.000 0.221 207 D C 0.105 176.383 176.300 -0.036 0.000 1.072 207 D CA 0.304 54.286 54.000 -0.029 0.000 0.850 207 D CB -1.073 39.716 40.800 -0.017 0.000 0.922 207 D HN 0.103 nan 8.370 nan 0.000 0.516 208 T N 2.055 116.572 114.554 -0.061 0.000 2.867 208 T HA 0.247 4.596 4.350 -0.002 0.000 0.297 208 T C -0.054 174.601 174.700 -0.075 0.000 0.989 208 T CA 0.087 62.144 62.100 -0.072 0.000 1.159 208 T CB 0.731 69.533 68.868 -0.110 0.000 0.928 208 T HN 0.403 nan 8.240 nan 0.000 0.538 209 D N 1.503 121.877 120.400 -0.044 0.000 2.712 209 D HA 0.159 4.797 4.640 -0.002 0.000 0.252 209 D C 0.962 177.252 176.300 -0.017 0.000 1.123 209 D CA -0.911 53.077 54.000 -0.019 0.000 1.109 209 D CB 0.032 40.848 40.800 0.026 0.000 1.313 209 D HN 0.343 nan 8.370 nan 0.000 0.629 210 Y N 0.036 120.279 120.300 -0.094 0.000 2.145 210 Y HA -0.172 4.377 4.550 -0.002 0.000 0.286 210 Y C 2.673 178.565 175.900 -0.013 0.000 1.145 210 Y CA 2.643 60.689 58.100 -0.090 0.000 1.148 210 Y CB -0.313 38.120 38.460 -0.046 0.000 0.981 210 Y HN 0.360 nan 8.280 nan 0.000 0.507 211 S N -0.156 115.675 115.700 0.219 0.000 2.368 211 S HA -0.158 4.311 4.470 -0.002 0.000 0.225 211 S C 1.993 176.622 174.600 0.049 0.000 1.030 211 S CA 1.522 59.813 58.200 0.152 0.000 0.999 211 S CB -0.543 62.735 63.200 0.130 0.000 0.844 211 S HN 0.449 nan 8.310 nan 0.000 0.459 212 I N 1.966 122.549 120.570 0.022 0.000 2.179 212 I HA -0.120 4.049 4.170 -0.002 0.000 0.242 212 I C 2.857 178.969 176.117 -0.008 0.000 1.088 212 I CA 1.460 62.764 61.300 0.006 0.000 1.357 212 I CB -1.828 36.170 38.000 -0.003 0.000 1.051 212 I HN 0.394 nan 8.210 nan 0.000 0.409 213 A N 0.302 123.093 122.820 -0.048 0.000 1.877 213 A HA -0.249 4.070 4.320 -0.002 0.000 0.216 213 A C 2.366 179.931 177.584 -0.031 0.000 1.186 213 A CA 1.842 53.852 52.037 -0.045 0.000 0.620 213 A CB -0.697 18.243 19.000 -0.100 0.000 0.822 213 A HN 0.512 nan 8.150 nan 0.000 0.443 214 E N -0.110 120.018 120.200 -0.119 0.000 2.051 214 E HA -0.147 4.201 4.350 -0.002 0.000 0.192 214 E C 2.141 178.769 176.600 0.046 0.000 0.991 214 E CA 1.181 57.543 56.400 -0.063 0.000 0.799 214 E CB -0.286 29.352 29.700 -0.103 0.000 0.748 214 E HN 0.516 nan 8.360 nan 0.000 0.449 215 A N 1.155 123.997 122.820 0.037 0.000 1.902 215 A HA -0.107 4.212 4.320 -0.002 0.000 0.217 215 A C 2.398 180.007 177.584 0.041 0.000 1.181 215 A CA 1.868 53.930 52.037 0.042 0.000 0.623 215 A CB -0.817 18.204 19.000 0.035 0.000 0.818 215 A HN 0.436 nan 8.150 nan 0.000 0.443 216 A N -1.191 121.660 122.820 0.051 0.000 1.877 216 A HA -0.067 4.251 4.320 -0.002 0.000 0.216 216 A C 2.080 179.703 177.584 0.065 0.000 1.186 216 A CA 1.682 53.750 52.037 0.052 0.000 0.620 216 A CB -0.742 18.297 19.000 0.065 0.000 0.822 216 A HN 0.649 nan 8.150 nan 0.000 0.443 217 F N 1.219 121.157 119.950 -0.019 0.000 2.146 217 F HA -0.129 4.397 4.527 -0.002 0.000 0.298 217 F C 1.980 177.761 175.800 -0.031 0.000 1.096 217 F CA 2.003 59.990 58.000 -0.021 0.000 1.275 217 F CB -0.400 38.580 39.000 -0.033 0.000 1.008 217 F HN 0.309 nan 8.300 nan 0.000 0.480 218 N N -0.269 118.454 118.700 0.038 0.000 2.459 218 N HA -0.109 4.630 4.740 -0.002 0.000 0.181 218 N C 1.087 176.542 175.510 -0.092 0.000 1.046 218 N CA 0.527 53.556 53.050 -0.036 0.000 0.904 218 N CB -0.064 38.452 38.487 0.047 0.000 0.964 218 N HN 0.312 nan 8.380 nan 0.000 0.444 219 K N 0.070 120.423 120.400 -0.079 0.000 2.404 219 K HA 0.121 4.440 4.320 -0.002 0.000 0.194 219 K C 0.782 177.318 176.600 -0.106 0.000 1.023 219 K CA 0.068 56.313 56.287 -0.069 0.000 1.094 219 K CB 0.711 33.193 32.500 -0.031 0.000 0.841 219 K HN 0.138 nan 8.250 nan 0.000 0.523 220 G N 1.981 110.665 108.800 -0.193 0.000 2.160 220 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.251 220 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.251 220 G C 0.403 175.229 174.900 -0.123 0.000 1.008 220 G CA 0.531 45.506 45.100 -0.208 0.000 0.724 220 G HN 0.476 nan 8.290 nan 0.000 0.514 221 E N -1.038 119.112 120.200 -0.082 0.000 2.250 221 E HA 0.136 4.485 4.350 -0.002 0.000 0.192 221 E C 1.126 177.729 176.600 0.004 0.000 0.986 221 E CA 0.958 57.342 56.400 -0.027 0.000 0.849 221 E CB 0.457 30.153 29.700 -0.006 0.000 0.797 221 E HN 0.338 nan 8.360 nan 0.000 0.482 222 T N -1.198 113.368 114.554 0.021 0.000 2.893 222 T HA 0.484 4.832 4.350 -0.002 0.000 0.291 222 T C 0.240 175.020 174.700 0.133 0.000 1.028 222 T CA -0.288 61.872 62.100 0.099 0.000 0.995 222 T CB 1.708 70.669 68.868 0.155 0.000 1.051 222 T HN -0.003 nan 8.240 nan 0.000 0.470 223 A N 4.259 127.176 122.820 0.162 0.000 2.123 223 A HA 0.456 4.774 4.320 -0.002 0.000 0.214 223 A C 0.740 178.563 177.584 0.399 0.000 1.152 223 A CA 0.620 52.778 52.037 0.202 0.000 0.728 223 A CB -0.170 18.915 19.000 0.141 0.000 0.814 223 A HN 0.738 nan 8.150 nan 0.000 0.464 224 M N -1.966 117.860 119.600 0.377 0.000 2.520 224 M HA 0.432 4.911 4.480 -0.002 0.000 0.283 224 M C -0.709 175.672 176.300 0.135 0.000 1.237 224 M CA -0.226 55.231 55.300 0.263 0.000 0.885 224 M CB 2.522 35.189 32.600 0.112 0.000 1.727 224 M HN 0.070 nan 8.290 nan 0.000 0.468 225 T N 1.104 115.565 114.554 -0.155 0.000 2.812 225 T HA 0.823 5.171 4.350 -0.002 0.000 0.294 225 T C -1.951 172.666 174.700 -0.138 0.000 1.159 225 T CA -0.520 61.507 62.100 -0.121 0.000 1.008 225 T CB 1.537 70.253 68.868 -0.253 0.000 1.289 225 T HN 0.578 nan 8.240 nan 0.000 0.514 226 I N 3.292 123.841 120.570 -0.036 0.000 2.447 226 I HA 0.559 4.728 4.170 -0.002 0.000 0.287 226 I C -0.277 175.935 176.117 0.159 0.000 1.023 226 I CA -0.686 60.594 61.300 -0.033 0.000 1.083 226 I CB 1.773 39.653 38.000 -0.200 0.000 1.245 226 I HN 0.495 nan 8.210 nan 0.000 0.434 227 N N 2.871 121.621 118.700 0.083 0.000 3.179 227 N HA 0.526 5.264 4.740 -0.002 0.000 0.250 227 N C -0.965 174.427 175.510 -0.197 0.000 1.507 227 N CA -0.361 52.769 53.050 0.134 0.000 0.883 227 N CB 2.287 40.792 38.487 0.030 0.000 1.435 227 N HN 0.636 nan 8.380 nan 0.000 0.532 228 G N -0.009 108.345 108.800 -0.745 0.000 2.552 228 G HA2 0.479 4.437 3.960 -0.002 0.000 0.318 228 G HA3 0.479 4.437 3.960 -0.002 0.000 0.318 228 G C -1.920 171.937 174.900 -1.738 0.000 1.240 228 G CA -1.082 43.123 45.100 -1.492 0.000 1.002 228 G HN 0.337 nan 8.290 nan 0.000 0.493 229 P HA -0.114 nan 4.420 nan 0.000 0.218 229 P C 1.408 177.882 177.300 -1.376 0.000 1.148 229 P CA 1.674 63.489 63.100 -2.141 0.000 0.822 229 P CB -0.022 30.887 31.700 -1.319 0.000 0.784 230 W N -0.008 120.992 121.300 -0.500 0.000 2.364 230 W HA -0.010 4.649 4.660 -0.002 0.000 0.281 230 W C 1.851 178.271 176.519 -0.165 0.000 1.219 230 W CA 0.986 58.173 57.345 -0.263 0.000 1.220 230 W CB -1.969 27.394 29.460 -0.162 0.000 1.127 230 W HN -0.133 nan 8.180 nan 0.000 0.556 231 A N -0.016 122.517 122.820 -0.478 0.000 2.169 231 A HA 0.036 4.355 4.320 -0.002 0.000 0.212 231 A C 1.517 179.104 177.584 0.005 0.000 1.153 231 A CA 0.752 52.735 52.037 -0.089 0.000 0.756 231 A CB -1.146 17.774 19.000 -0.134 0.000 0.813 231 A HN 0.429 nan 8.150 nan 0.000 0.471 232 W N 0.412 121.651 121.300 -0.102 0.000 2.425 232 W HA -0.020 4.639 4.660 -0.002 0.000 0.277 232 W C 2.309 178.813 176.519 -0.025 0.000 1.231 232 W CA 0.562 57.856 57.345 -0.084 0.000 1.248 232 W CB -1.494 27.982 29.460 0.026 0.000 1.117 232 W HN 0.321 nan 8.180 nan 0.000 0.568 233 S N 0.824 116.647 115.700 0.205 0.000 2.356 233 S HA -0.187 4.282 4.470 -0.002 0.000 0.223 233 S C 1.679 176.339 174.600 0.100 0.000 1.032 233 S CA 1.596 59.882 58.200 0.142 0.000 1.005 233 S CB -0.368 62.888 63.200 0.093 0.000 0.867 233 S HN 0.231 nan 8.310 nan 0.000 0.449 234 N N 1.448 120.199 118.700 0.086 0.000 2.244 234 N HA 0.054 4.793 4.740 -0.002 0.000 0.183 234 N C 1.595 177.130 175.510 0.041 0.000 1.016 234 N CA 0.824 53.915 53.050 0.069 0.000 0.866 234 N CB -0.421 38.119 38.487 0.088 0.000 0.980 234 N HN 0.436 nan 8.380 nan 0.000 0.430 235 I N 0.804 121.370 120.570 -0.005 0.000 2.315 235 I HA -0.198 3.971 4.170 -0.002 0.000 0.248 235 I C 1.421 177.524 176.117 -0.023 0.000 1.117 235 I CA 0.957 62.191 61.300 -0.110 0.000 1.404 235 I CB -0.261 37.451 38.000 -0.481 0.000 1.071 235 I HN -0.059 nan 8.210 nan 0.000 0.419 236 D N 0.875 121.322 120.400 0.078 0.000 2.104 236 D HA -0.154 4.485 4.640 -0.002 0.000 0.194 236 D C 2.230 178.588 176.300 0.097 0.000 0.994 236 D CA 1.657 55.756 54.000 0.165 0.000 0.830 236 D CB -0.438 40.463 40.800 0.167 0.000 0.959 236 D HN 0.238 nan 8.370 nan 0.000 0.452 237 T N 0.153 114.749 114.554 0.070 0.000 2.833 237 T HA -0.142 4.207 4.350 -0.002 0.000 0.269 237 T C 2.050 176.772 174.700 0.038 0.000 1.054 237 T CA 1.622 63.752 62.100 0.051 0.000 1.135 237 T CB -0.250 68.646 68.868 0.046 0.000 0.869 237 T HN 0.239 nan 8.240 nan 0.000 0.466 238 S N 0.801 116.520 115.700 0.032 0.000 2.453 238 S HA -0.045 4.423 4.470 -0.002 0.000 0.231 238 S C 1.109 175.714 174.600 0.009 0.000 1.005 238 S CA 1.027 59.234 58.200 0.012 0.000 0.949 238 S CB -0.314 62.882 63.200 -0.007 0.000 0.774 238 S HN 0.555 nan 8.310 nan 0.000 0.510 239 K N -0.837 119.584 120.400 0.035 0.000 3.500 239 K HA -0.105 4.214 4.320 -0.002 0.000 0.313 239 K C -0.403 176.213 176.600 0.027 0.000 1.338 239 K CA 0.660 56.968 56.287 0.036 0.000 0.963 239 K CB -2.382 30.127 32.500 0.015 0.000 1.267 239 K HN 0.354 nan 8.250 nan 0.000 0.448 240 V N 2.049 121.973 119.914 0.017 0.000 2.673 240 V HA -0.045 4.074 4.120 -0.002 0.000 0.303 240 V C 0.845 176.997 176.094 0.097 0.000 1.046 240 V CA -0.036 62.253 62.300 -0.019 0.000 1.126 240 V CB 0.854 32.582 31.823 -0.158 0.000 0.934 240 V HN 0.226 nan 8.190 nan 0.000 0.487 241 N N 4.961 123.672 118.700 0.018 0.000 2.448 241 N HA 0.169 4.908 4.740 -0.002 0.000 0.250 241 N C -0.825 174.678 175.510 -0.012 0.000 1.136 241 N CA -0.180 52.863 53.050 -0.011 0.000 0.953 241 N CB -0.184 38.271 38.487 -0.054 0.000 1.251 241 N HN 0.589 nan 8.380 nan 0.000 0.502 242 Y N 0.458 120.671 120.300 -0.145 0.000 2.549 242 Y HA 0.892 5.441 4.550 -0.002 0.000 0.339 242 Y C 0.215 175.905 175.900 -0.349 0.000 1.053 242 Y CA -1.498 56.483 58.100 -0.198 0.000 1.105 242 Y CB 0.905 39.390 38.460 0.042 0.000 1.258 242 Y HN 0.244 nan 8.280 nan 0.000 0.478 243 G N 0.579 109.059 108.800 -0.535 0.000 2.533 243 G HA2 0.605 4.563 3.960 -0.002 0.000 0.304 243 G HA3 0.605 4.563 3.960 -0.002 0.000 0.304 243 G C -2.110 172.723 174.900 -0.111 0.000 1.263 243 G CA -1.169 43.642 45.100 -0.481 0.000 0.964 243 G HN 0.687 nan 8.290 nan 0.000 0.479 244 V N 0.290 120.166 119.914 -0.064 0.000 2.487 244 V HA 0.810 4.928 4.120 -0.002 0.000 0.298 244 V C 0.194 176.316 176.094 0.046 0.000 1.028 244 V CA -0.454 61.846 62.300 0.001 0.000 0.860 244 V CB 1.313 33.042 31.823 -0.157 0.000 0.991 244 V HN 0.972 nan 8.190 nan 0.000 0.427 245 T N 2.416 117.016 114.554 0.077 0.000 2.731 245 T HA 0.464 4.813 4.350 -0.002 0.000 0.300 245 T C -0.996 173.699 174.700 -0.007 0.000 1.283 245 T CA -0.315 61.805 62.100 0.033 0.000 1.005 245 T CB 1.952 70.843 68.868 0.038 0.000 1.420 245 T HN 0.566 nan 8.240 nan 0.000 0.503 246 V N 3.493 123.387 119.914 -0.033 0.000 2.694 246 V HA 0.295 4.414 4.120 -0.002 0.000 0.306 246 V C 0.364 176.413 176.094 -0.076 0.000 1.054 246 V CA 0.155 62.429 62.300 -0.043 0.000 1.161 246 V CB -0.311 31.485 31.823 -0.045 0.000 0.916 246 V HN 0.717 nan 8.190 nan 0.000 0.490 247 L N 8.447 129.632 121.223 -0.064 0.000 2.483 247 L HA 0.234 4.572 4.340 -0.002 0.000 0.275 247 L C -1.913 174.877 176.870 -0.134 0.000 1.220 247 L CA -1.251 53.527 54.840 -0.103 0.000 0.833 247 L CB -0.011 42.032 42.059 -0.025 0.000 1.102 247 L HN 0.553 nan 8.230 nan 0.000 0.490 248 P HA 0.087 nan 4.420 nan 0.000 0.272 248 P C -0.631 176.668 177.300 -0.001 0.000 1.223 248 P CA -0.484 62.444 63.100 -0.286 0.000 0.784 248 P CB 0.473 31.743 31.700 -0.716 0.000 0.923 249 T N -0.984 113.607 114.554 0.061 0.000 2.882 249 T HA 0.505 4.854 4.350 -0.002 0.000 0.287 249 T C -0.683 174.219 174.700 0.336 0.000 1.014 249 T CA -0.323 61.872 62.100 0.158 0.000 1.049 249 T CB 0.191 69.088 68.868 0.048 0.000 1.001 249 T HN 0.206 nan 8.240 nan 0.000 0.525 250 F N 1.461 121.447 119.950 0.061 0.000 2.518 250 F HA 0.488 5.014 4.527 -0.002 0.000 0.323 250 F C 0.436 176.169 175.800 -0.113 0.000 1.129 250 F CA -1.478 56.467 58.000 -0.091 0.000 0.920 250 F CB 1.291 40.131 39.000 -0.267 0.000 1.160 250 F HN 0.890 nan 8.300 nan 0.000 0.440 251 K N 4.433 124.404 120.400 -0.715 0.000 3.077 251 K HA -0.197 4.122 4.320 -0.002 0.000 0.264 251 K C 0.917 177.356 176.600 -0.269 0.000 1.008 251 K CA 0.849 56.789 56.287 -0.579 0.000 0.740 251 K CB -1.687 30.336 32.500 -0.794 0.000 1.273 251 K HN 1.420 nan 8.250 nan 0.000 0.477 252 G N -0.234 108.469 108.800 -0.161 0.000 2.168 252 G HA2 -0.364 3.594 3.960 -0.002 0.000 0.263 252 G HA3 -0.364 3.594 3.960 -0.002 0.000 0.263 252 G C -0.100 174.765 174.900 -0.057 0.000 0.977 252 G CA 0.991 46.038 45.100 -0.087 0.000 0.659 252 G HN 0.494 nan 8.290 nan 0.000 0.533 253 Q N 0.426 120.196 119.800 -0.050 0.000 2.266 253 Q HA 0.515 4.854 4.340 -0.002 0.000 0.261 253 Q C -2.561 173.454 176.000 0.026 0.000 0.985 253 Q CA -2.323 53.469 55.803 -0.018 0.000 0.873 253 Q CB 2.085 30.805 28.738 -0.029 0.000 1.306 253 Q HN 0.132 nan 8.270 nan 0.000 0.447 254 P HA -0.030 nan 4.420 nan 0.000 0.267 254 P C -0.715 176.620 177.300 0.057 0.000 1.200 254 P CA 0.122 63.244 63.100 0.036 0.000 0.772 254 P CB 0.599 32.308 31.700 0.015 0.000 0.855 255 S N 2.225 117.983 115.700 0.096 0.000 2.562 255 S HA 0.095 4.563 4.470 -0.002 0.000 0.281 255 S C 0.324 174.943 174.600 0.031 0.000 1.333 255 S CA -0.124 58.130 58.200 0.091 0.000 1.052 255 S CB -0.096 63.218 63.200 0.190 0.000 0.884 255 S HN 0.284 nan 8.310 nan 0.000 0.506 256 K N 3.306 123.697 120.400 -0.014 0.000 2.562 256 K HA 0.276 4.594 4.320 -0.002 0.000 0.206 256 K C -2.797 173.824 176.600 0.035 0.000 1.033 256 K CA -1.743 54.542 56.287 -0.003 0.000 1.029 256 K CB 1.090 33.565 32.500 -0.041 0.000 1.393 256 K HN 0.382 nan 8.250 nan 0.000 0.539 257 P HA 0.019 nan 4.420 nan 0.000 0.271 257 P C -0.514 176.954 177.300 0.280 0.000 1.216 257 P CA -0.288 62.888 63.100 0.127 0.000 0.776 257 P CB 0.481 32.210 31.700 0.047 0.000 0.881 258 F N 2.351 122.481 119.950 0.299 0.000 2.472 258 F HA 0.074 4.600 4.527 -0.002 0.000 0.364 258 F C 0.505 176.485 175.800 0.299 0.000 1.090 258 F CA -0.567 57.624 58.000 0.318 0.000 1.188 258 F CB 0.214 39.432 39.000 0.364 0.000 1.105 258 F HN -0.009 nan 8.300 nan 0.000 0.536 259 V N 4.664 124.896 119.914 0.531 0.000 2.465 259 V HA 0.583 4.702 4.120 -0.002 0.000 0.279 259 V C 0.590 176.938 176.094 0.424 0.000 1.045 259 V CA -0.583 61.955 62.300 0.396 0.000 0.938 259 V CB 0.973 32.979 31.823 0.304 0.000 0.986 259 V HN 0.852 nan 8.190 nan 0.000 0.467 260 G N 3.072 112.101 108.800 0.381 0.000 2.420 260 G HA2 0.599 4.558 3.960 -0.002 0.000 0.331 260 G HA3 0.599 4.558 3.960 -0.002 0.000 0.331 260 G C -1.182 173.899 174.900 0.302 0.000 1.168 260 G CA -0.509 44.808 45.100 0.361 0.000 0.936 260 G HN 0.534 nan 8.290 nan 0.000 0.479 261 V N 3.052 123.203 119.914 0.395 0.000 2.313 261 V HA 0.206 4.325 4.120 -0.002 0.000 0.278 261 V C 0.138 176.298 176.094 0.109 0.000 1.017 261 V CA -0.754 61.615 62.300 0.116 0.000 0.823 261 V CB 1.028 32.768 31.823 -0.139 0.000 1.010 261 V HN 0.723 nan 8.190 nan 0.000 0.443 262 L N 5.910 127.167 121.223 0.057 0.000 2.559 262 L HA 0.278 4.617 4.340 -0.002 0.000 0.274 262 L C 0.337 177.224 176.870 0.030 0.000 1.205 262 L CA 1.395 56.267 54.840 0.053 0.000 0.907 262 L CB 0.368 42.470 42.059 0.071 0.000 1.153 262 L HN 0.732 nan 8.230 nan 0.000 0.490 263 S N 3.194 118.896 115.700 0.004 0.000 2.595 263 S HA 0.906 5.375 4.470 -0.002 0.000 0.281 263 S C -0.919 173.483 174.600 -0.330 0.000 1.117 263 S CA -0.331 57.731 58.200 -0.229 0.000 0.873 263 S CB 1.865 64.771 63.200 -0.490 0.000 1.108 263 S HN 0.922 nan 8.310 nan 0.000 0.477 264 A N 1.085 123.628 122.820 -0.462 0.000 2.311 264 A HA 0.796 5.115 4.320 -0.002 0.000 0.306 264 A C 0.118 177.572 177.584 -0.215 0.000 1.189 264 A CA -0.568 51.101 52.037 -0.613 0.000 0.791 264 A CB 0.609 19.005 19.000 -1.006 0.000 1.172 264 A HN 0.918 nan 8.150 nan 0.000 0.481 265 G N 1.031 109.840 108.800 0.015 0.000 2.441 265 G HA2 0.603 4.562 3.960 -0.002 0.000 0.334 265 G HA3 0.603 4.562 3.960 -0.002 0.000 0.334 265 G C -0.595 174.355 174.900 0.084 0.000 1.161 265 G CA -0.656 44.553 45.100 0.181 0.000 0.935 265 G HN 0.682 nan 8.290 nan 0.000 0.488 266 I N 1.459 122.100 120.570 0.118 0.000 2.354 266 I HA 0.140 4.308 4.170 -0.002 0.000 0.292 266 I C -0.002 176.179 176.117 0.107 0.000 0.989 266 I CA -0.986 60.363 61.300 0.082 0.000 1.188 266 I CB 1.636 39.695 38.000 0.098 0.000 1.342 266 I HN 0.327 nan 8.210 nan 0.000 0.457 267 N N 4.520 123.275 118.700 0.093 0.000 2.411 267 N HA -0.014 4.725 4.740 -0.002 0.000 0.265 267 N C 0.969 176.523 175.510 0.073 0.000 1.266 267 N CA 0.325 53.458 53.050 0.138 0.000 0.889 267 N CB 1.379 39.912 38.487 0.077 0.000 1.069 267 N HN 0.811 nan 8.380 nan 0.000 0.476 268 A N 3.905 126.769 122.820 0.074 0.000 2.084 268 A HA -0.125 4.193 4.320 -0.002 0.000 0.221 268 A C 1.756 179.344 177.584 0.008 0.000 1.161 268 A CA 1.921 53.983 52.037 0.041 0.000 0.653 268 A CB -0.342 18.679 19.000 0.036 0.000 0.802 268 A HN 0.744 nan 8.150 nan 0.000 0.457 269 A N -1.011 121.799 122.820 -0.017 0.000 2.308 269 A HA 0.405 4.724 4.320 -0.002 0.000 0.217 269 A C 1.224 178.790 177.584 -0.030 0.000 1.216 269 A CA 0.612 52.628 52.037 -0.034 0.000 0.864 269 A CB -0.374 18.586 19.000 -0.066 0.000 0.902 269 A HN 0.389 nan 8.150 nan 0.000 0.499 270 S N 1.382 117.071 115.700 -0.019 0.000 2.533 270 S HA 0.265 4.734 4.470 -0.002 0.000 0.282 270 S C -1.421 173.173 174.600 -0.010 0.000 1.304 270 S CA -0.897 57.290 58.200 -0.021 0.000 1.063 270 S CB 0.728 63.919 63.200 -0.014 0.000 0.881 270 S HN 0.318 nan 8.310 nan 0.000 0.493 271 P HA 0.173 nan 4.420 nan 0.000 0.257 271 P C -0.385 176.917 177.300 0.003 0.000 1.281 271 P CA 0.132 63.229 63.100 -0.005 0.000 0.826 271 P CB 0.002 31.696 31.700 -0.009 0.000 1.237 272 N N 0.278 118.980 118.700 0.003 0.000 2.416 272 N HA 0.121 4.860 4.740 -0.002 0.000 0.267 272 N C 0.946 176.469 175.510 0.022 0.000 1.294 272 N CA -0.206 52.851 53.050 0.013 0.000 0.891 272 N CB 0.546 39.034 38.487 0.002 0.000 1.238 272 N HN 0.178 nan 8.380 nan 0.000 0.508 273 K N 0.612 121.027 120.400 0.026 0.000 2.097 273 K HA -0.074 4.245 4.320 -0.002 0.000 0.206 273 K C 1.237 177.867 176.600 0.050 0.000 1.049 273 K CA 0.935 57.245 56.287 0.038 0.000 0.933 273 K CB 0.313 32.838 32.500 0.041 0.000 0.717 273 K HN 0.079 nan 8.250 nan 0.000 0.442 274 E N 1.056 121.287 120.200 0.051 0.000 2.107 274 E HA -0.083 4.266 4.350 -0.002 0.000 0.191 274 E C 2.111 178.767 176.600 0.094 0.000 0.982 274 E CA 0.743 57.181 56.400 0.063 0.000 0.809 274 E CB -0.120 29.613 29.700 0.055 0.000 0.756 274 E HN 0.305 nan 8.360 nan 0.000 0.459 275 L N 0.403 121.690 121.223 0.107 0.000 2.042 275 L HA -0.176 4.163 4.340 -0.002 0.000 0.210 275 L C 2.510 179.446 176.870 0.110 0.000 1.076 275 L CA 1.259 56.214 54.840 0.192 0.000 0.749 275 L CB -0.613 41.557 42.059 0.184 0.000 0.893 275 L HN 0.065 nan 8.230 nan 0.000 0.432 276 A N 0.264 123.103 122.820 0.032 0.000 1.898 276 A HA -0.248 4.070 4.320 -0.002 0.000 0.216 276 A C 2.408 179.985 177.584 -0.013 0.000 1.181 276 A CA 1.935 53.965 52.037 -0.011 0.000 0.620 276 A CB -0.427 18.571 19.000 -0.005 0.000 0.819 276 A HN 0.360 nan 8.150 nan 0.000 0.442 277 K N -0.251 120.154 120.400 0.007 0.000 2.057 277 K HA -0.234 4.084 4.320 -0.002 0.000 0.207 277 K C 2.001 178.556 176.600 -0.075 0.000 1.049 277 K CA 1.865 58.124 56.287 -0.047 0.000 0.931 277 K CB -0.154 32.365 32.500 0.032 0.000 0.714 277 K HN 0.398 nan 8.250 nan 0.000 0.440 278 E N 0.208 120.446 120.200 0.063 0.000 2.077 278 E HA -0.197 4.152 4.350 -0.002 0.000 0.193 278 E C 1.726 178.460 176.600 0.223 0.000 0.989 278 E CA 1.374 57.882 56.400 0.180 0.000 0.800 278 E CB -0.422 29.477 29.700 0.332 0.000 0.746 278 E HN 0.391 nan 8.360 nan 0.000 0.452 279 F N 0.547 120.418 119.950 -0.131 0.000 2.095 279 F HA -0.135 4.391 4.527 -0.002 0.000 0.298 279 F C 1.789 177.493 175.800 -0.160 0.000 1.104 279 F CA 1.622 59.370 58.000 -0.420 0.000 1.232 279 F CB -0.224 38.201 39.000 -0.958 0.000 0.987 279 F HN 0.058 nan 8.300 nan 0.000 0.475 280 L N -0.215 120.853 121.223 -0.259 0.000 2.044 280 L HA -0.141 4.198 4.340 -0.002 0.000 0.205 280 L C 2.420 179.042 176.870 -0.414 0.000 1.075 280 L CA 1.559 56.147 54.840 -0.419 0.000 0.747 280 L CB -0.701 40.988 42.059 -0.618 0.000 0.903 280 L HN 0.141 nan 8.230 nan 0.000 0.435 281 E N -0.172 119.754 120.200 -0.457 0.000 2.112 281 E HA -0.098 4.250 4.350 -0.002 0.000 0.190 281 E C 1.324 177.864 176.600 -0.099 0.000 0.979 281 E CA 0.753 56.882 56.400 -0.452 0.000 0.814 281 E CB 0.124 29.369 29.700 -0.759 0.000 0.762 281 E HN 0.446 nan 8.360 nan 0.000 0.460 282 N N -1.105 117.550 118.700 -0.075 0.000 2.220 282 N HA 0.048 4.786 4.740 -0.002 0.000 0.195 282 N C 0.500 175.786 175.510 -0.373 0.000 1.123 282 N CA 0.434 53.420 53.050 -0.107 0.000 0.874 282 N CB 0.574 39.044 38.487 -0.028 0.000 0.995 282 N HN 0.177 nan 8.380 nan 0.000 0.498 283 Y N -0.377 119.810 120.300 -0.188 0.000 2.769 283 Y HA 0.205 4.754 4.550 -0.002 0.000 0.266 283 Y C 1.794 177.482 175.900 -0.353 0.000 1.091 283 Y CA -0.254 57.705 58.100 -0.236 0.000 1.272 283 Y CB -0.258 38.063 38.460 -0.232 0.000 1.469 283 Y HN -0.152 nan 8.280 nan 0.000 0.475 284 L N 0.343 121.305 121.223 -0.435 0.000 2.023 284 L HA 0.029 4.368 4.340 -0.002 0.000 0.205 284 L C 0.847 177.622 176.870 -0.158 0.000 1.073 284 L CA 1.842 56.480 54.840 -0.338 0.000 0.745 284 L CB -0.584 41.250 42.059 -0.374 0.000 0.900 284 L HN 0.136 nan 8.230 nan 0.000 0.435 285 L N 1.238 122.401 121.223 -0.099 0.000 2.672 285 L HA 0.179 4.518 4.340 -0.002 0.000 0.238 285 L C -0.078 176.785 176.870 -0.011 0.000 1.392 285 L CA -0.123 54.718 54.840 0.002 0.000 1.238 285 L CB -1.282 40.879 42.059 0.170 0.000 1.548 285 L HN 0.404 nan 8.230 nan 0.000 0.423 286 T N -6.450 108.049 114.554 -0.092 0.000 2.901 286 T HA 0.295 4.644 4.350 -0.002 0.000 0.293 286 T C 0.583 175.169 174.700 -0.189 0.000 1.084 286 T CA -0.866 61.166 62.100 -0.113 0.000 1.008 286 T CB 2.077 70.862 68.868 -0.137 0.000 1.170 286 T HN -0.051 nan 8.240 nan 0.000 0.509 287 D N 0.629 120.922 120.400 -0.179 0.000 2.123 287 D HA -0.072 4.567 4.640 -0.002 0.000 0.196 287 D C 1.757 177.791 176.300 -0.444 0.000 0.992 287 D CA 1.487 55.292 54.000 -0.324 0.000 0.833 287 D CB -0.058 40.690 40.800 -0.086 0.000 0.954 287 D HN 0.712 nan 8.370 nan 0.000 0.455 288 E N 0.072 120.132 120.200 -0.233 0.000 2.106 288 E HA -0.015 4.334 4.350 -0.002 0.000 0.192 288 E C 2.169 178.664 176.600 -0.175 0.000 0.984 288 E CA 1.112 57.409 56.400 -0.172 0.000 0.806 288 E CB -0.612 29.032 29.700 -0.093 0.000 0.750 288 E HN 0.310 nan 8.360 nan 0.000 0.458 289 G N 0.579 109.274 108.800 -0.175 0.000 2.404 289 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.215 289 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.215 289 G C 1.510 176.313 174.900 -0.162 0.000 1.174 289 G CA 0.506 45.525 45.100 -0.135 0.000 0.780 289 G HN 0.152 nan 8.290 nan 0.000 0.537 290 L N 0.283 121.350 121.223 -0.260 0.000 2.141 290 L HA -0.004 4.334 4.340 -0.002 0.000 0.209 290 L C 2.718 179.444 176.870 -0.241 0.000 1.094 290 L CA 1.318 56.021 54.840 -0.228 0.000 0.763 290 L CB -0.375 41.548 42.059 -0.226 0.000 0.908 290 L HN 0.391 nan 8.230 nan 0.000 0.437 291 E N 0.856 120.772 120.200 -0.474 0.000 2.085 291 E HA -0.263 4.086 4.350 -0.002 0.000 0.194 291 E C 2.218 178.800 176.600 -0.030 0.000 0.994 291 E CA 1.370 57.660 56.400 -0.183 0.000 0.801 291 E CB 0.013 29.608 29.700 -0.176 0.000 0.743 291 E HN 0.442 nan 8.360 nan 0.000 0.453 292 A N 0.446 123.231 122.820 -0.057 0.000 1.933 292 A HA -0.121 4.198 4.320 -0.002 0.000 0.218 292 A C 2.378 179.959 177.584 -0.005 0.000 1.175 292 A CA 1.493 53.522 52.037 -0.013 0.000 0.628 292 A CB -0.514 18.483 19.000 -0.005 0.000 0.814 292 A HN 0.237 nan 8.150 nan 0.000 0.444 293 V N 0.370 120.275 119.914 -0.015 0.000 2.323 293 V HA -0.206 3.912 4.120 -0.002 0.000 0.244 293 V C 2.354 178.454 176.094 0.010 0.000 1.041 293 V CA 2.159 64.448 62.300 -0.017 0.000 1.025 293 V CB -1.079 30.728 31.823 -0.026 0.000 0.656 293 V HN 0.704 nan 8.190 nan 0.000 0.451 294 N N 1.073 119.808 118.700 0.058 0.000 2.166 294 N HA -0.228 4.511 4.740 -0.002 0.000 0.186 294 N C 1.811 177.380 175.510 0.098 0.000 1.019 294 N CA 1.721 54.837 53.050 0.109 0.000 0.856 294 N CB -0.224 38.398 38.487 0.224 0.000 0.993 294 N HN 0.677 nan 8.380 nan 0.000 0.426 295 K N -0.734 119.717 120.400 0.085 0.000 2.211 295 K HA -0.109 4.209 4.320 -0.002 0.000 0.203 295 K C 1.450 178.076 176.600 0.044 0.000 1.050 295 K CA 1.450 57.782 56.287 0.074 0.000 0.945 295 K CB -0.068 32.470 32.500 0.065 0.000 0.732 295 K HN 0.108 nan 8.250 nan 0.000 0.451 296 D N 0.714 121.121 120.400 0.011 0.000 2.107 296 D HA -0.024 4.615 4.640 -0.002 0.000 0.204 296 D C -0.146 176.137 176.300 -0.028 0.000 0.978 296 D CA 1.142 55.122 54.000 -0.034 0.000 0.852 296 D CB 0.365 41.111 40.800 -0.090 0.000 1.008 296 D HN -0.028 nan 8.370 nan 0.000 0.458 297 K N 0.541 120.926 120.400 -0.025 0.000 2.541 297 K HA 0.406 4.725 4.320 -0.002 0.000 0.250 297 K C -2.649 173.966 176.600 0.024 0.000 0.950 297 K CA -2.181 54.109 56.287 0.004 0.000 0.805 297 K CB 1.930 34.419 32.500 -0.018 0.000 1.166 297 K HN -0.005 nan 8.250 nan 0.000 0.430 298 P HA 0.110 nan 4.420 nan 0.000 0.265 298 P C 0.627 177.899 177.300 -0.047 0.000 1.193 298 P CA -0.013 63.096 63.100 0.014 0.000 0.765 298 P CB 0.635 32.354 31.700 0.031 0.000 0.823 299 L N 1.671 122.906 121.223 0.021 0.000 2.375 299 L HA 0.184 4.523 4.340 -0.002 0.000 0.215 299 L C 1.531 178.411 176.870 0.017 0.000 1.108 299 L CA 1.129 55.995 54.840 0.043 0.000 0.830 299 L CB -0.688 41.424 42.059 0.089 0.000 0.959 299 L HN 0.751 nan 8.230 nan 0.000 0.457 300 G N -0.106 108.679 108.800 -0.025 0.000 2.516 300 G HA2 -0.152 3.807 3.960 -0.002 0.000 0.220 300 G HA3 -0.152 3.807 3.960 -0.002 0.000 0.220 300 G C -0.418 174.534 174.900 0.086 0.000 1.165 300 G CA -0.321 44.778 45.100 -0.002 0.000 1.013 300 G HN 0.341 nan 8.290 nan 0.000 0.590 301 A N 0.640 123.517 122.820 0.094 0.000 2.316 301 A HA 0.746 5.064 4.320 -0.002 0.000 0.311 301 A C 0.820 178.467 177.584 0.106 0.000 1.339 301 A CA 0.536 52.632 52.037 0.098 0.000 0.960 301 A CB -0.004 19.054 19.000 0.095 0.000 1.152 301 A HN 2.288 nan 8.150 nan 0.000 0.547 302 V N 0.789 120.776 119.914 0.121 0.000 2.963 302 V HA 0.479 4.597 4.120 -0.002 0.000 0.306 302 V C 1.218 177.391 176.094 0.133 0.000 1.077 302 V CA 0.383 62.761 62.300 0.130 0.000 1.124 302 V CB 0.639 32.580 31.823 0.196 0.000 0.987 302 V HN 1.094 nan 8.190 nan 0.000 0.487 303 A N 3.414 126.256 122.820 0.037 0.000 2.066 303 A HA 0.176 4.495 4.320 -0.002 0.000 0.218 303 A C 1.184 178.728 177.584 -0.066 0.000 1.157 303 A CA 0.656 52.671 52.037 -0.037 0.000 0.670 303 A CB -0.479 18.374 19.000 -0.245 0.000 0.804 303 A HN 1.053 nan 8.150 nan 0.000 0.453 304 L N 0.859 122.054 121.223 -0.046 0.000 2.385 304 L HA 0.179 4.518 4.340 -0.002 0.000 0.281 304 L C 1.042 177.862 176.870 -0.083 0.000 1.106 304 L CA 0.143 54.921 54.840 -0.103 0.000 0.856 304 L CB 0.358 42.399 42.059 -0.030 0.000 1.186 304 L HN 0.267 nan 8.230 nan 0.000 0.453 305 K N 1.701 121.920 120.400 -0.301 0.000 2.044 305 K HA -0.207 4.112 4.320 -0.002 0.000 0.210 305 K C 2.035 178.603 176.600 -0.052 0.000 1.049 305 K CA 1.859 57.953 56.287 -0.321 0.000 0.927 305 K CB -0.266 31.951 32.500 -0.472 0.000 0.713 305 K HN 0.904 nan 8.250 nan 0.000 0.443 306 S N 0.513 116.192 115.700 -0.035 0.000 2.359 306 S HA -0.240 4.229 4.470 -0.002 0.000 0.224 306 S C 2.089 176.760 174.600 0.118 0.000 1.035 306 S CA 1.218 59.438 58.200 0.034 0.000 1.018 306 S CB -0.679 62.535 63.200 0.024 0.000 0.876 306 S HN 0.365 nan 8.310 nan 0.000 0.448 307 Y N 2.303 122.601 120.300 -0.005 0.000 2.395 307 Y HA 0.157 4.705 4.550 -0.002 0.000 0.293 307 Y C 2.637 178.568 175.900 0.052 0.000 1.123 307 Y CA 1.025 59.136 58.100 0.020 0.000 1.227 307 Y CB -0.348 38.119 38.460 0.012 0.000 1.012 307 Y HN 0.306 nan 8.280 nan 0.000 0.552 308 E N 0.981 121.227 120.200 0.076 0.000 2.077 308 E HA -0.238 4.111 4.350 -0.002 0.000 0.193 308 E C 1.659 178.265 176.600 0.010 0.000 0.989 308 E CA 1.747 58.183 56.400 0.060 0.000 0.800 308 E CB -0.032 29.827 29.700 0.265 0.000 0.746 308 E HN 0.679 nan 8.360 nan 0.000 0.452 309 E N 0.346 120.573 120.200 0.045 0.000 2.085 309 E HA -0.228 4.121 4.350 -0.002 0.000 0.194 309 E C 2.128 178.710 176.600 -0.030 0.000 0.994 309 E CA 1.460 57.877 56.400 0.029 0.000 0.801 309 E CB -0.184 29.542 29.700 0.044 0.000 0.743 309 E HN 0.450 nan 8.360 nan 0.000 0.453 310 E N 1.104 121.256 120.200 -0.080 0.000 2.106 310 E HA -0.159 4.190 4.350 -0.002 0.000 0.192 310 E C 1.878 178.372 176.600 -0.176 0.000 0.984 310 E CA 0.845 57.177 56.400 -0.114 0.000 0.806 310 E CB -0.046 29.601 29.700 -0.088 0.000 0.750 310 E HN 0.229 nan 8.360 nan 0.000 0.458 311 L N 0.273 121.334 121.223 -0.270 0.000 2.509 311 L HA 0.231 4.570 4.340 -0.002 0.000 0.222 311 L C 2.480 179.298 176.870 -0.087 0.000 1.123 311 L CA 0.355 55.072 54.840 -0.205 0.000 0.856 311 L CB -0.220 41.676 42.059 -0.273 0.000 0.985 311 L HN 0.239 nan 8.230 nan 0.000 0.456 312 A N 1.785 124.569 122.820 -0.061 0.000 2.024 312 A HA -0.229 4.090 4.320 -0.002 0.000 0.220 312 A C 2.276 179.844 177.584 -0.027 0.000 1.164 312 A CA 1.804 53.826 52.037 -0.025 0.000 0.643 312 A CB -0.398 18.598 19.000 -0.007 0.000 0.806 312 A HN 0.570 nan 8.150 nan 0.000 0.451 313 K N -0.193 120.186 120.400 -0.036 0.000 2.362 313 K HA -0.108 4.211 4.320 -0.002 0.000 0.200 313 K C 0.052 176.624 176.600 -0.048 0.000 1.046 313 K CA 0.866 57.131 56.287 -0.037 0.000 0.952 313 K CB -0.316 32.162 32.500 -0.036 0.000 0.753 313 K HN 0.271 nan 8.250 nan 0.000 0.466 314 D N 2.563 122.934 120.400 -0.047 0.000 2.382 314 D HA 0.042 4.680 4.640 -0.002 0.000 0.259 314 D C -1.507 174.742 176.300 -0.086 0.000 1.224 314 D CA -2.283 51.676 54.000 -0.068 0.000 0.894 314 D CB 1.462 42.238 40.800 -0.040 0.000 1.127 314 D HN 0.000 nan 8.370 nan 0.000 0.487 315 P HA -0.112 nan 4.420 nan 0.000 0.220 315 P C 1.090 178.299 177.300 -0.152 0.000 1.148 315 P CA 0.916 63.945 63.100 -0.119 0.000 0.803 315 P CB 0.324 31.944 31.700 -0.133 0.000 0.782 316 R N -0.557 119.782 120.500 -0.268 0.000 2.092 316 R HA 0.031 4.370 4.340 -0.002 0.000 0.231 316 R C 2.446 178.692 176.300 -0.089 0.000 1.119 316 R CA 0.997 56.842 56.100 -0.426 0.000 0.970 316 R CB -0.714 28.898 30.300 -1.147 0.000 0.864 316 R HN 0.246 nan 8.270 nan 0.000 0.440 317 I N 0.456 121.049 120.570 0.037 0.000 2.353 317 I HA -0.165 4.003 4.170 -0.002 0.000 0.248 317 I C 2.509 178.676 176.117 0.084 0.000 1.119 317 I CA 0.870 62.277 61.300 0.178 0.000 1.417 317 I CB -0.305 37.784 38.000 0.148 0.000 1.078 317 I HN 0.163 nan 8.210 nan 0.000 0.421 318 A N 0.882 123.713 122.820 0.019 0.000 1.933 318 A HA -0.121 4.197 4.320 -0.002 0.000 0.218 318 A C 2.540 180.129 177.584 0.009 0.000 1.175 318 A CA 1.759 53.797 52.037 0.002 0.000 0.628 318 A CB -0.697 18.290 19.000 -0.023 0.000 0.814 318 A HN 0.409 nan 8.150 nan 0.000 0.444 319 A N -1.068 121.757 122.820 0.008 0.000 1.930 319 A HA -0.048 4.270 4.320 -0.002 0.000 0.217 319 A C 2.283 179.900 177.584 0.056 0.000 1.175 319 A CA 2.172 54.220 52.037 0.017 0.000 0.627 319 A CB -1.226 17.775 19.000 0.002 0.000 0.815 319 A HN 0.410 nan 8.150 nan 0.000 0.443 320 T N 0.207 114.829 114.554 0.114 0.000 2.684 320 T HA -0.159 4.189 4.350 -0.002 0.000 0.267 320 T C 1.900 176.648 174.700 0.079 0.000 1.036 320 T CA 1.774 63.955 62.100 0.134 0.000 1.148 320 T CB -0.256 68.740 68.868 0.212 0.000 0.863 320 T HN 0.285 nan 8.240 nan 0.000 0.436 321 M N 0.900 120.535 119.600 0.058 0.000 2.319 321 M HA 0.061 4.539 4.480 -0.002 0.000 0.265 321 M C 2.231 178.531 176.300 -0.000 0.000 1.068 321 M CA 0.992 56.305 55.300 0.021 0.000 1.118 321 M CB -1.044 31.555 32.600 -0.003 0.000 1.395 321 M HN 0.409 nan 8.290 nan 0.000 0.435 322 E N 0.640 120.842 120.200 0.003 0.000 2.051 322 E HA -0.201 4.148 4.350 -0.002 0.000 0.192 322 E C 1.724 178.326 176.600 0.002 0.000 0.991 322 E CA 1.191 57.586 56.400 -0.007 0.000 0.799 322 E CB 0.123 29.817 29.700 -0.009 0.000 0.748 322 E HN 0.424 nan 8.360 nan 0.000 0.449 323 N N 0.472 119.182 118.700 0.017 0.000 2.166 323 N HA -0.144 4.595 4.740 -0.002 0.000 0.186 323 N C 1.734 177.266 175.510 0.037 0.000 1.019 323 N CA 1.244 54.309 53.050 0.024 0.000 0.856 323 N CB -0.338 38.166 38.487 0.029 0.000 0.993 323 N HN 0.270 nan 8.380 nan 0.000 0.426 324 A N 1.049 123.895 122.820 0.043 0.000 1.902 324 A HA -0.189 4.129 4.320 -0.002 0.000 0.217 324 A C 2.226 179.826 177.584 0.026 0.000 1.181 324 A CA 1.437 53.508 52.037 0.057 0.000 0.623 324 A CB -0.661 18.372 19.000 0.055 0.000 0.818 324 A HN 0.224 nan 8.150 nan 0.000 0.443 325 Q N -0.375 119.419 119.800 -0.010 0.000 2.170 325 Q HA -0.109 4.229 4.340 -0.002 0.000 0.203 325 Q C 1.897 177.892 176.000 -0.007 0.000 0.976 325 Q CA 1.830 57.613 55.803 -0.033 0.000 0.858 325 Q CB -0.144 28.565 28.738 -0.049 0.000 0.907 325 Q HN 0.701 nan 8.270 nan 0.000 0.433 326 K N -0.903 119.501 120.400 0.007 0.000 2.296 326 K HA 0.068 4.387 4.320 -0.002 0.000 0.200 326 K C 0.943 177.561 176.600 0.031 0.000 1.048 326 K CA 0.608 56.903 56.287 0.013 0.000 0.966 326 K CB 0.230 32.737 32.500 0.011 0.000 0.754 326 K HN 0.197 nan 8.250 nan 0.000 0.466 327 G N 0.526 109.359 108.800 0.055 0.000 2.641 327 G HA2 0.283 4.242 3.960 -0.002 0.000 0.239 327 G HA3 0.283 4.242 3.960 -0.002 0.000 0.239 327 G C -0.897 174.077 174.900 0.123 0.000 1.402 327 G CA -0.431 44.724 45.100 0.092 0.000 1.046 327 G HN 0.016 nan 8.290 nan 0.000 0.565 328 E N -1.098 119.232 120.200 0.216 0.000 2.314 328 E HA 0.313 4.661 4.350 -0.002 0.000 0.272 328 E C -0.830 176.013 176.600 0.404 0.000 0.884 328 E CA -0.594 55.968 56.400 0.269 0.000 0.753 328 E CB 2.761 32.645 29.700 0.306 0.000 1.213 328 E HN 0.264 nan 8.360 nan 0.000 0.432 329 I N 3.036 123.784 120.570 0.297 0.000 2.618 329 I HA 0.015 4.183 4.170 -0.002 0.000 0.284 329 I C 0.752 177.067 176.117 0.331 0.000 1.146 329 I CA 0.376 61.861 61.300 0.308 0.000 1.425 329 I CB 0.301 38.421 38.000 0.200 0.000 1.383 329 I HN 0.407 nan 8.210 nan 0.000 0.562 330 M N 7.623 127.370 119.600 0.245 0.000 2.248 330 M HA 0.169 4.648 4.480 -0.002 0.000 0.337 330 M C -2.129 174.147 176.300 -0.041 0.000 1.121 330 M CA -1.248 53.884 55.300 -0.279 0.000 1.155 330 M CB -0.063 32.194 32.600 -0.571 0.000 1.514 330 M HN 0.229 nan 8.290 nan 0.000 0.452 331 P HA 0.050 nan 4.420 nan 0.000 0.272 331 P C -0.551 176.603 177.300 -0.245 0.000 1.230 331 P CA -0.042 62.840 63.100 -0.363 0.000 0.788 331 P CB 0.334 31.482 31.700 -0.920 0.000 0.949 332 N N 0.813 119.451 118.700 -0.103 0.000 2.203 332 N HA 0.056 4.795 4.740 -0.002 0.000 0.207 332 N C 0.446 175.795 175.510 -0.268 0.000 1.130 332 N CA -0.256 52.730 53.050 -0.108 0.000 0.861 332 N CB -0.800 37.742 38.487 0.092 0.000 1.005 332 N HN 0.386 nan 8.380 nan 0.000 0.507 333 I N -2.812 117.583 120.570 -0.291 0.000 2.836 333 I HA 0.269 4.438 4.170 -0.002 0.000 0.285 333 I C -1.565 174.353 176.117 -0.333 0.000 1.174 333 I CA -1.621 59.496 61.300 -0.305 0.000 1.405 333 I CB 0.544 38.374 38.000 -0.283 0.000 1.385 333 I HN -0.275 nan 8.210 nan 0.000 0.594 334 P HA -0.161 nan 4.420 nan 0.000 0.219 334 P C 1.013 178.226 177.300 -0.145 0.000 1.146 334 P CA 1.392 64.373 63.100 -0.198 0.000 0.808 334 P CB 0.034 31.677 31.700 -0.094 0.000 0.779 335 Q N -1.946 117.736 119.800 -0.196 0.000 2.500 335 Q HA -0.013 4.325 4.340 -0.002 0.000 0.213 335 Q C 1.868 177.877 176.000 0.015 0.000 0.974 335 Q CA 0.896 56.630 55.803 -0.116 0.000 0.918 335 Q CB -0.778 27.774 28.738 -0.309 0.000 0.980 335 Q HN 0.220 nan 8.270 nan 0.000 0.505 336 M N -0.561 118.985 119.600 -0.091 0.000 2.159 336 M HA -0.136 4.343 4.480 -0.002 0.000 0.263 336 M C 1.915 178.271 176.300 0.094 0.000 1.063 336 M CA 1.292 56.577 55.300 -0.025 0.000 1.110 336 M CB -0.942 31.565 32.600 -0.154 0.000 1.374 336 M HN 0.127 nan 8.290 nan 0.000 0.411 337 S N 0.796 116.519 115.700 0.038 0.000 2.365 337 S HA -0.144 4.325 4.470 -0.002 0.000 0.225 337 S C 2.016 176.649 174.600 0.056 0.000 1.039 337 S CA 1.645 59.835 58.200 -0.017 0.000 1.033 337 S CB -0.325 62.881 63.200 0.011 0.000 0.887 337 S HN 0.599 nan 8.310 nan 0.000 0.447 338 A N 0.533 123.469 122.820 0.193 0.000 1.929 338 A HA 0.006 4.325 4.320 -0.002 0.000 0.216 338 A C 1.882 179.599 177.584 0.221 0.000 1.176 338 A CA 1.256 53.452 52.037 0.265 0.000 0.628 338 A CB -0.789 18.345 19.000 0.224 0.000 0.816 338 A HN 0.539 nan 8.150 nan 0.000 0.444 339 F N -0.695 119.284 119.950 0.049 0.000 2.069 339 F HA -0.218 4.308 4.527 -0.002 0.000 0.298 339 F C 2.017 177.771 175.800 -0.076 0.000 1.113 339 F CA 1.855 59.792 58.000 -0.105 0.000 1.214 339 F CB -0.568 38.253 39.000 -0.299 0.000 0.978 339 F HN 0.393 nan 8.300 nan 0.000 0.474 340 W N -1.249 119.912 121.300 -0.231 0.000 2.388 340 W HA -0.197 4.461 4.660 -0.002 0.000 0.294 340 W C 2.331 178.706 176.519 -0.240 0.000 1.212 340 W CA 0.762 57.875 57.345 -0.387 0.000 1.271 340 W CB -0.601 28.716 29.460 -0.239 0.000 1.126 340 W HN 0.048 nan 8.180 nan 0.000 0.535 341 Y N 0.117 120.506 120.300 0.149 0.000 2.145 341 Y HA -0.210 4.339 4.550 -0.002 0.000 0.286 341 Y C 2.440 178.356 175.900 0.028 0.000 1.145 341 Y CA 1.335 59.483 58.100 0.081 0.000 1.148 341 Y CB -1.490 37.011 38.460 0.068 0.000 0.981 341 Y HN -0.070 nan 8.280 nan 0.000 0.507 342 A N -0.611 122.298 122.820 0.148 0.000 1.902 342 A HA -0.124 4.195 4.320 -0.002 0.000 0.217 342 A C 2.418 179.999 177.584 -0.005 0.000 1.181 342 A CA 1.972 54.042 52.037 0.054 0.000 0.623 342 A CB -1.143 17.875 19.000 0.031 0.000 0.818 342 A HN 0.244 nan 8.150 nan 0.000 0.443 343 V N -0.088 119.750 119.914 -0.126 0.000 2.548 343 V HA -0.195 3.923 4.120 -0.002 0.000 0.249 343 V C 2.572 178.707 176.094 0.067 0.000 1.055 343 V CA 2.043 64.291 62.300 -0.087 0.000 1.065 343 V CB -0.845 30.788 31.823 -0.316 0.000 0.681 343 V HN 0.694 nan 8.190 nan 0.000 0.462 344 R N 0.314 120.881 120.500 0.112 0.000 2.083 344 R HA -0.187 4.151 4.340 -0.002 0.000 0.237 344 R C 2.314 178.683 176.300 0.114 0.000 1.137 344 R CA 2.346 58.535 56.100 0.150 0.000 0.951 344 R CB -0.626 29.779 30.300 0.175 0.000 0.851 344 R HN 0.471 nan 8.270 nan 0.000 0.434 345 T N 0.365 114.977 114.554 0.098 0.000 2.746 345 T HA -0.076 4.273 4.350 -0.002 0.000 0.267 345 T C 1.764 176.498 174.700 0.057 0.000 1.039 345 T CA 1.274 63.417 62.100 0.070 0.000 1.142 345 T CB -0.308 68.596 68.868 0.060 0.000 0.866 345 T HN 0.497 nan 8.240 nan 0.000 0.444 346 A N 0.951 123.805 122.820 0.055 0.000 1.877 346 A HA -0.054 4.265 4.320 -0.002 0.000 0.216 346 A C 2.575 180.192 177.584 0.054 0.000 1.186 346 A CA 1.431 53.497 52.037 0.047 0.000 0.620 346 A CB -1.016 18.010 19.000 0.044 0.000 0.822 346 A HN 0.351 nan 8.150 nan 0.000 0.443 347 V N 0.105 120.066 119.914 0.078 0.000 2.295 347 V HA -0.262 3.857 4.120 -0.002 0.000 0.246 347 V C 2.432 178.561 176.094 0.058 0.000 1.049 347 V CA 2.035 64.383 62.300 0.081 0.000 1.024 347 V CB -0.688 31.214 31.823 0.132 0.000 0.648 347 V HN 0.562 nan 8.190 nan 0.000 0.447 348 I N 0.439 121.045 120.570 0.061 0.000 2.226 348 I HA -0.237 3.932 4.170 -0.002 0.000 0.245 348 I C 2.371 178.504 176.117 0.026 0.000 1.100 348 I CA 1.547 62.872 61.300 0.041 0.000 1.374 348 I CB -0.462 37.566 38.000 0.046 0.000 1.057 348 I HN 0.356 nan 8.210 nan 0.000 0.413 349 N N 1.020 119.737 118.700 0.028 0.000 2.120 349 N HA -0.133 4.605 4.740 -0.002 0.000 0.188 349 N C 1.843 177.360 175.510 0.012 0.000 1.024 349 N CA 1.677 54.738 53.050 0.018 0.000 0.852 349 N CB -0.438 38.061 38.487 0.020 0.000 1.003 349 N HN 0.357 nan 8.380 nan 0.000 0.424 350 A N 0.560 123.389 122.820 0.015 0.000 1.898 350 A HA 0.126 4.445 4.320 -0.002 0.000 0.216 350 A C 2.285 179.868 177.584 -0.002 0.000 1.181 350 A CA 1.714 53.755 52.037 0.007 0.000 0.620 350 A CB -0.846 18.159 19.000 0.008 0.000 0.819 350 A HN 0.299 nan 8.150 nan 0.000 0.442 351 A N 0.262 123.083 122.820 0.000 0.000 1.933 351 A HA -0.083 4.235 4.320 -0.002 0.000 0.218 351 A C 2.442 180.017 177.584 -0.016 0.000 1.175 351 A CA 2.268 54.297 52.037 -0.012 0.000 0.628 351 A CB -0.788 18.205 19.000 -0.012 0.000 0.814 351 A HN 1.017 nan 8.150 nan 0.000 0.444 352 S N -2.212 113.483 115.700 -0.008 0.000 2.528 352 S HA 0.365 4.833 4.470 -0.002 0.000 0.219 352 S C 1.457 176.051 174.600 -0.009 0.000 0.985 352 S CA 1.156 59.350 58.200 -0.009 0.000 0.914 352 S CB -0.154 63.044 63.200 -0.003 0.000 0.776 352 S HN 1.948 nan 8.310 nan 0.000 0.526 353 G N 1.585 110.380 108.800 -0.008 0.000 2.157 353 G HA2 -0.336 3.623 3.960 -0.002 0.000 0.248 353 G HA3 -0.336 3.623 3.960 -0.002 0.000 0.248 353 G C 0.784 175.681 174.900 -0.004 0.000 0.979 353 G CA 0.410 45.505 45.100 -0.008 0.000 0.650 353 G HN 0.569 nan 8.290 nan 0.000 0.529 354 R N -0.066 120.433 120.500 -0.001 0.000 2.115 354 R HA 0.108 4.447 4.340 -0.002 0.000 0.230 354 R C 1.145 177.447 176.300 0.003 0.000 1.111 354 R CA 1.937 58.038 56.100 0.002 0.000 0.976 354 R CB -0.015 30.287 30.300 0.004 0.000 0.870 354 R HN 0.604 nan 8.270 nan 0.000 0.445 355 Q N -1.047 118.755 119.800 0.004 0.000 2.501 355 Q HA 0.219 4.558 4.340 -0.002 0.000 0.288 355 Q C -0.978 175.025 176.000 0.004 0.000 1.051 355 Q CA -0.704 55.102 55.803 0.005 0.000 0.788 355 Q CB 2.163 30.906 28.738 0.009 0.000 1.469 355 Q HN 0.164 nan 8.270 nan 0.000 0.416 356 T N -2.529 112.027 114.554 0.004 0.000 2.766 356 T HA 0.166 4.515 4.350 -0.002 0.000 0.295 356 T C 1.277 175.980 174.700 0.005 0.000 1.024 356 T CA -0.625 61.477 62.100 0.003 0.000 1.018 356 T CB 0.546 69.416 68.868 0.004 0.000 1.002 356 T HN 0.321 nan 8.240 nan 0.000 0.532 357 V N 1.224 121.140 119.914 0.004 0.000 2.287 357 V HA -0.154 3.964 4.120 -0.002 0.000 0.248 357 V C 2.506 178.604 176.094 0.007 0.000 1.053 357 V CA 2.213 64.516 62.300 0.005 0.000 1.027 357 V CB -0.920 30.904 31.823 0.002 0.000 0.646 357 V HN 0.876 nan 8.190 nan 0.000 0.447 358 D N -0.418 119.986 120.400 0.007 0.000 2.097 358 D HA -0.136 4.503 4.640 -0.002 0.000 0.195 358 D C 2.329 178.634 176.300 0.009 0.000 0.989 358 D CA 1.086 55.091 54.000 0.008 0.000 0.827 358 D CB -0.184 40.622 40.800 0.009 0.000 0.966 358 D HN 0.385 nan 8.370 nan 0.000 0.456 359 E N 0.225 120.430 120.200 0.009 0.000 2.152 359 E HA -0.019 4.330 4.350 -0.002 0.000 0.192 359 E C 2.056 178.664 176.600 0.013 0.000 0.983 359 E CA 0.649 57.055 56.400 0.011 0.000 0.818 359 E CB -0.208 29.498 29.700 0.010 0.000 0.758 359 E HN 0.216 nan 8.360 nan 0.000 0.467 360 A N 1.232 124.060 122.820 0.013 0.000 1.877 360 A HA -0.124 4.195 4.320 -0.002 0.000 0.216 360 A C 2.340 179.936 177.584 0.019 0.000 1.186 360 A CA 1.064 53.111 52.037 0.017 0.000 0.620 360 A CB -0.645 18.366 19.000 0.019 0.000 0.822 360 A HN 0.173 nan 8.150 nan 0.000 0.443 361 L N -0.822 120.411 121.223 0.017 0.000 2.156 361 L HA -0.119 4.220 4.340 -0.002 0.000 0.208 361 L C 2.568 179.446 176.870 0.013 0.000 1.095 361 L CA 1.635 56.485 54.840 0.017 0.000 0.770 361 L CB -0.351 41.714 42.059 0.010 0.000 0.914 361 L HN 0.523 nan 8.230 nan 0.000 0.439 362 K N 0.362 120.769 120.400 0.012 0.000 2.057 362 K HA -0.206 4.113 4.320 -0.002 0.000 0.207 362 K C 1.605 178.215 176.600 0.017 0.000 1.049 362 K CA 1.816 58.111 56.287 0.012 0.000 0.931 362 K CB 0.000 32.508 32.500 0.012 0.000 0.714 362 K HN 0.129 nan 8.250 nan 0.000 0.440 363 D N 0.487 120.898 120.400 0.018 0.000 2.144 363 D HA -0.115 4.524 4.640 -0.002 0.000 0.199 363 D C 1.824 178.139 176.300 0.026 0.000 0.984 363 D CA 1.415 55.428 54.000 0.021 0.000 0.834 363 D CB -0.258 40.554 40.800 0.020 0.000 0.955 363 D HN 0.412 nan 8.370 nan 0.000 0.465 364 A N 0.617 123.451 122.820 0.024 0.000 1.877 364 A HA -0.239 4.080 4.320 -0.002 0.000 0.216 364 A C 2.168 179.769 177.584 0.028 0.000 1.186 364 A CA 1.963 54.014 52.037 0.024 0.000 0.620 364 A CB -0.730 18.279 19.000 0.014 0.000 0.822 364 A HN 0.194 nan 8.150 nan 0.000 0.443 365 Q N -0.369 119.445 119.800 0.023 0.000 2.061 365 Q HA -0.156 4.183 4.340 -0.002 0.000 0.204 365 Q C 2.008 178.031 176.000 0.037 0.000 0.984 365 Q CA 2.768 58.584 55.803 0.022 0.000 0.846 365 Q CB -0.830 27.912 28.738 0.008 0.000 0.902 365 Q HN 0.549 nan 8.270 nan 0.000 0.421 366 T N -0.123 114.452 114.554 0.035 0.000 2.746 366 T HA -0.187 4.162 4.350 -0.002 0.000 0.267 366 T C 2.090 176.820 174.700 0.050 0.000 1.039 366 T CA 2.120 64.244 62.100 0.040 0.000 1.142 366 T CB -0.506 68.381 68.868 0.032 0.000 0.866 366 T HN 0.542 nan 8.240 nan 0.000 0.444 367 R N 0.860 121.390 120.500 0.050 0.000 2.092 367 R HA 0.138 4.477 4.340 -0.002 0.000 0.231 367 R C 2.293 178.642 176.300 0.082 0.000 1.119 367 R CA 1.481 57.617 56.100 0.059 0.000 0.970 367 R CB -1.443 28.889 30.300 0.054 0.000 0.864 367 R HN 0.597 nan 8.270 nan 0.000 0.440 368 I N 1.351 121.976 120.570 0.091 0.000 2.353 368 I HA -0.089 4.080 4.170 -0.002 0.000 0.248 368 I C 1.538 177.746 176.117 0.152 0.000 1.119 368 I CA 1.413 62.795 61.300 0.136 0.000 1.417 368 I CB -0.223 37.855 38.000 0.131 0.000 1.078 368 I HN 0.557 nan 8.210 nan 0.000 0.421 369 T N 0.000 114.625 114.554 0.118 0.000 3.816 369 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 369 T CA 0.000 62.172 62.100 0.119 0.000 1.349 369 T CB 0.000 68.930 68.868 0.104 0.000 0.612 369 T HN 0.000 nan 8.240 nan 0.000 0.658