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 1ez9_1_A DATA FIRST_RESID 1 DATA SEQUENCE KIEEGKLVIW INGDKGYNGL AEVGKKFEKD TGIKVTVEHP DKLEEKFPQV DATA SEQUENCE AATGDGPDII FWAHDRFGGY AQSGLLAEIT PDKAFQDKLY PFTWDAVRYN 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 LKDAQTRITK 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 0.000 176.558 176.600 -0.070 0.000 0.988 1 K CA 0.000 56.247 56.287 -0.066 0.000 0.838 1 K CB 0.000 32.468 32.500 -0.053 0.000 1.064 2 I N 2.321 122.844 120.570 -0.077 0.000 2.365 2 I HA 0.090 4.435 4.170 0.293 0.000 0.291 2 I C 0.592 176.674 176.117 -0.058 0.000 1.004 2 I CA -0.360 60.892 61.300 -0.080 0.000 1.311 2 I CB 1.097 39.038 38.000 -0.098 0.000 1.401 2 I HN 0.543 nan 8.210 nan 0.000 0.491 3 E N 6.134 126.304 120.200 -0.050 0.000 2.360 3 E HA 0.164 4.690 4.350 0.293 0.000 0.269 3 E C -0.900 175.680 176.600 -0.034 0.000 1.022 3 E CA -0.567 55.811 56.400 -0.037 0.000 0.887 3 E CB 0.654 30.337 29.700 -0.029 0.000 0.990 3 E HN 0.513 nan 8.360 nan 0.000 0.426 4 E N 1.678 121.862 120.200 -0.027 0.000 2.349 4 E HA 0.374 4.900 4.350 0.293 0.000 0.265 4 E C 0.605 177.196 176.600 -0.014 0.000 1.064 4 E CA -0.158 56.229 56.400 -0.021 0.000 0.886 4 E CB 1.067 30.756 29.700 -0.018 0.000 1.036 4 E HN 0.883 nan 8.360 nan 0.000 0.413 5 G N 1.724 110.519 108.800 -0.008 0.000 2.176 5 G HA2 -0.270 3.866 3.960 0.293 0.000 0.232 5 G HA3 -0.270 3.866 3.960 0.293 0.000 0.232 5 G C 0.050 174.953 174.900 0.005 0.000 0.986 5 G CA 0.556 45.655 45.100 -0.001 0.000 0.643 5 G HN 0.573 nan 8.290 nan 0.000 0.522 6 K N -1.089 119.309 120.400 -0.003 0.000 2.466 6 K HA 0.868 5.363 4.320 0.293 0.000 0.277 6 K C -1.256 175.321 176.600 -0.038 0.000 1.039 6 K CA -1.311 54.973 56.287 -0.005 0.000 0.904 6 K CB 1.263 33.755 32.500 -0.012 0.000 1.506 6 K HN 0.228 nan 8.250 nan 0.000 0.441 7 L N 1.391 122.568 121.223 -0.077 0.000 2.385 7 L HA 0.523 5.039 4.340 0.293 0.000 0.273 7 L C -1.213 175.579 176.870 -0.130 0.000 0.990 7 L CA -1.289 53.464 54.840 -0.146 0.000 0.821 7 L CB 2.263 44.142 42.059 -0.300 0.000 1.279 7 L HN 0.381 nan 8.230 nan 0.000 0.412 8 V N 4.639 124.490 119.914 -0.105 0.000 2.417 8 V HA 0.516 4.812 4.120 0.293 0.000 0.291 8 V C -0.061 176.006 176.094 -0.044 0.000 1.024 8 V CA -0.300 61.966 62.300 -0.056 0.000 0.861 8 V CB 2.037 33.823 31.823 -0.062 0.000 0.985 8 V HN 0.498 nan 8.190 nan 0.000 0.436 9 I N 3.566 124.175 120.570 0.066 0.000 2.569 9 I HA 0.479 4.824 4.170 0.293 0.000 0.296 9 I C -1.217 175.164 176.117 0.440 0.000 1.028 9 I CA -0.502 60.908 61.300 0.185 0.000 1.082 9 I CB 2.332 40.432 38.000 0.166 0.000 1.264 9 I HN 0.494 nan 8.210 nan 0.000 0.429 10 W N 6.910 128.322 121.300 0.187 0.000 2.475 10 W HA 0.692 5.525 4.660 0.288 0.000 0.317 10 W C -0.535 176.153 176.519 0.281 0.000 1.046 10 W CA -0.976 56.481 57.345 0.187 0.000 1.215 10 W CB 1.402 30.963 29.460 0.168 0.000 1.335 10 W HN 0.195 nan 8.180 nan 0.000 0.471 11 I N 2.952 123.742 120.570 0.368 0.000 2.802 11 I HA 0.278 4.624 4.170 0.293 0.000 0.298 11 I C 0.006 176.262 176.117 0.231 0.000 1.176 11 I CA -0.765 60.700 61.300 0.275 0.000 1.025 11 I CB 1.663 39.655 38.000 -0.013 0.000 1.243 11 I HN 0.340 nan 8.210 nan 0.000 0.424 12 N N 3.221 122.063 118.700 0.237 0.000 2.416 12 N HA 0.044 4.960 4.740 0.293 0.000 0.246 12 N C 1.024 176.608 175.510 0.124 0.000 1.260 12 N CA 0.797 53.964 53.050 0.196 0.000 0.897 12 N CB 1.131 39.671 38.487 0.088 0.000 1.110 12 N HN 0.869 nan 8.380 nan 0.000 0.439 13 G N 0.763 109.630 108.800 0.112 0.000 2.625 13 G HA2 -0.218 3.918 3.960 0.293 0.000 0.214 13 G HA3 -0.218 3.918 3.960 0.293 0.000 0.214 13 G C 0.741 175.696 174.900 0.091 0.000 1.132 13 G CA 0.626 45.757 45.100 0.051 0.000 0.782 13 G HN 0.835 nan 8.290 nan 0.000 0.538 14 D N -0.627 119.796 120.400 0.039 0.000 2.349 14 D HA 0.086 4.902 4.640 0.293 0.000 0.214 14 D C 0.719 176.998 176.300 -0.035 0.000 1.063 14 D CA 0.056 54.052 54.000 -0.007 0.000 0.847 14 D CB 0.283 41.061 40.800 -0.037 0.000 0.933 14 D HN -0.008 nan 8.370 nan 0.000 0.513 15 K N 0.092 120.483 120.400 -0.015 0.000 2.210 15 K HA 0.526 5.021 4.320 0.293 0.000 0.236 15 K C 0.834 177.364 176.600 -0.117 0.000 1.016 15 K CA -0.820 55.437 56.287 -0.050 0.000 0.913 15 K CB 0.873 33.349 32.500 -0.039 0.000 1.141 15 K HN -0.002 nan 8.250 nan 0.000 0.462 16 G N 1.803 110.524 108.800 -0.132 0.000 3.197 16 G HA2 0.055 4.190 3.960 0.293 0.000 0.257 16 G HA3 0.055 4.190 3.960 0.293 0.000 0.257 16 G C 0.763 175.554 174.900 -0.182 0.000 0.835 16 G CA -0.120 44.858 45.100 -0.203 0.000 2.001 16 G HN 0.594 nan 8.290 nan 0.000 0.625 17 Y N -0.716 119.516 120.300 -0.113 0.000 2.333 17 Y HA -0.088 4.636 4.550 0.289 0.000 0.290 17 Y C 1.981 177.859 175.900 -0.037 0.000 1.144 17 Y CA 1.049 59.095 58.100 -0.089 0.000 1.228 17 Y CB -0.583 37.819 38.460 -0.095 0.000 0.985 17 Y HN 0.392 nan 8.280 nan 0.000 0.542 18 N N 0.506 119.097 118.700 -0.180 0.000 2.216 18 N HA -0.039 4.876 4.740 0.293 0.000 0.183 18 N C 2.177 177.682 175.510 -0.008 0.000 1.017 18 N CA 0.771 53.800 53.050 -0.034 0.000 0.861 18 N CB -0.393 38.006 38.487 -0.146 0.000 0.986 18 N HN 0.544 nan 8.380 nan 0.000 0.428 19 G N 1.179 109.947 108.800 -0.055 0.000 2.408 19 G HA2 -0.185 3.950 3.960 0.293 0.000 0.217 19 G HA3 -0.185 3.950 3.960 0.293 0.000 0.217 19 G C 1.436 176.352 174.900 0.027 0.000 1.150 19 G CA 0.261 45.353 45.100 -0.014 0.000 0.776 19 G HN 0.125 nan 8.290 nan 0.000 0.542 20 L N 1.460 122.698 121.223 0.025 0.000 2.083 20 L HA 0.173 4.689 4.340 0.293 0.000 0.209 20 L C 3.016 179.969 176.870 0.138 0.000 1.083 20 L CA 1.977 56.858 54.840 0.068 0.000 0.752 20 L CB -0.715 41.341 42.059 -0.005 0.000 0.899 20 L HN 0.226 nan 8.230 nan 0.000 0.433 21 A N -0.760 122.132 122.820 0.121 0.000 1.940 21 A HA -0.227 4.268 4.320 0.293 0.000 0.219 21 A C 2.120 179.782 177.584 0.129 0.000 1.176 21 A CA 1.816 53.929 52.037 0.125 0.000 0.631 21 A CB -0.582 18.495 19.000 0.128 0.000 0.814 21 A HN 0.638 nan 8.150 nan 0.000 0.446 22 E N -0.349 119.918 120.200 0.112 0.000 2.150 22 E HA -0.097 4.429 4.350 0.293 0.000 0.193 22 E C 1.880 178.572 176.600 0.154 0.000 0.985 22 E CA 1.150 57.616 56.400 0.110 0.000 0.814 22 E CB -0.248 29.497 29.700 0.074 0.000 0.752 22 E HN 0.439 nan 8.360 nan 0.000 0.466 23 V N 0.898 120.921 119.914 0.182 0.000 2.427 23 V HA -0.144 4.152 4.120 0.293 0.000 0.248 23 V C 2.348 178.692 176.094 0.416 0.000 1.051 23 V CA 1.875 64.323 62.300 0.246 0.000 1.048 23 V CB -0.784 31.142 31.823 0.172 0.000 0.666 23 V HN 0.392 nan 8.190 nan 0.000 0.456 24 G N -0.418 108.621 108.800 0.398 0.000 2.443 24 G HA2 -0.266 3.869 3.960 0.293 0.000 0.219 24 G HA3 -0.266 3.869 3.960 0.293 0.000 0.219 24 G C 1.621 176.673 174.900 0.252 0.000 1.131 24 G CA 0.912 46.199 45.100 0.312 0.000 0.775 24 G HN 0.509 nan 8.290 nan 0.000 0.547 25 K N 0.424 120.946 120.400 0.203 0.000 2.103 25 K HA -0.037 4.459 4.320 0.293 0.000 0.204 25 K C 2.380 179.086 176.600 0.177 0.000 1.052 25 K CA 1.343 57.722 56.287 0.153 0.000 0.945 25 K CB -0.076 32.495 32.500 0.117 0.000 0.722 25 K HN 0.179 nan 8.250 nan 0.000 0.443 26 K N 0.360 120.900 120.400 0.233 0.000 2.057 26 K HA -0.154 4.342 4.320 0.293 0.000 0.207 26 K C 1.789 178.585 176.600 0.326 0.000 1.049 26 K CA 1.379 57.827 56.287 0.267 0.000 0.931 26 K CB -0.515 32.172 32.500 0.313 0.000 0.714 26 K HN 0.140 nan 8.250 nan 0.000 0.440 27 F N 1.841 121.876 119.950 0.142 0.000 2.126 27 F HA -0.142 4.562 4.527 0.296 0.000 0.299 27 F C 2.178 177.947 175.800 -0.052 0.000 1.096 27 F CA 2.152 60.072 58.000 -0.133 0.000 1.255 27 F CB -0.344 38.590 39.000 -0.111 0.000 0.997 27 F HN 0.311 nan 8.300 nan 0.000 0.479 28 E N -0.097 120.158 120.200 0.091 0.000 2.106 28 E HA -0.193 4.333 4.350 0.293 0.000 0.192 28 E C 2.074 178.656 176.600 -0.029 0.000 0.984 28 E CA 1.002 57.398 56.400 -0.006 0.000 0.806 28 E CB 0.044 29.777 29.700 0.055 0.000 0.750 28 E HN 0.206 nan 8.360 nan 0.000 0.458 29 K N 0.853 121.270 120.400 0.028 0.000 2.057 29 K HA -0.132 4.363 4.320 0.293 0.000 0.207 29 K C 1.625 178.229 176.600 0.007 0.000 1.049 29 K CA 1.338 57.643 56.287 0.030 0.000 0.931 29 K CB -0.234 32.305 32.500 0.066 0.000 0.714 29 K HN 0.248 nan 8.250 nan 0.000 0.440 30 D N -0.234 120.173 120.400 0.013 0.000 2.213 30 D HA -0.059 4.757 4.640 0.293 0.000 0.205 30 D C 1.745 177.985 176.300 -0.100 0.000 0.961 30 D CA 1.496 55.501 54.000 0.009 0.000 0.853 30 D CB 0.125 41.020 40.800 0.158 0.000 0.967 30 D HN 0.400 nan 8.370 nan 0.000 0.496 31 T N -4.395 110.001 114.554 -0.264 0.000 2.975 31 T HA 0.381 4.907 4.350 0.293 0.000 0.257 31 T C 1.671 176.234 174.700 -0.228 0.000 1.003 31 T CA 0.682 62.588 62.100 -0.322 0.000 0.932 31 T CB 0.965 69.429 68.868 -0.673 0.000 1.087 31 T HN 0.149 nan 8.240 nan 0.000 0.512 32 G N 1.845 110.539 108.800 -0.177 0.000 2.179 32 G HA2 -0.183 3.952 3.960 0.293 0.000 0.260 32 G HA3 -0.183 3.952 3.960 0.293 0.000 0.260 32 G C -0.005 174.843 174.900 -0.088 0.000 0.977 32 G CA 0.110 45.151 45.100 -0.098 0.000 0.641 32 G HN 0.568 nan 8.290 nan 0.000 0.533 33 I N 1.481 121.963 120.570 -0.147 0.000 2.352 33 I HA 0.264 4.609 4.170 0.293 0.000 0.290 33 I C 0.843 176.997 176.117 0.062 0.000 1.036 33 I CA -0.502 60.776 61.300 -0.037 0.000 1.336 33 I CB 0.969 38.971 38.000 0.005 0.000 1.407 33 I HN 0.075 nan 8.210 nan 0.000 0.497 34 K N 4.945 125.372 120.400 0.045 0.000 2.298 34 K HA 0.468 4.964 4.320 0.293 0.000 0.280 34 K C -0.675 175.939 176.600 0.024 0.000 1.032 34 K CA -0.391 55.921 56.287 0.042 0.000 0.958 34 K CB 1.404 33.915 32.500 0.018 0.000 0.978 34 K HN 0.298 nan 8.250 nan 0.000 0.472 35 V N 2.534 122.449 119.914 0.001 0.000 2.540 35 V HA 0.260 4.556 4.120 0.293 0.000 0.302 35 V C -0.418 175.645 176.094 -0.050 0.000 1.035 35 V CA -0.754 61.486 62.300 -0.100 0.000 0.873 35 V CB 2.024 33.702 31.823 -0.241 0.000 0.992 35 V HN 0.768 nan 8.190 nan 0.000 0.428 36 T N 4.107 118.632 114.554 -0.048 0.000 2.815 36 T HA 0.518 5.044 4.350 0.293 0.000 0.289 36 T C -0.370 174.354 174.700 0.040 0.000 1.000 36 T CA -0.352 61.753 62.100 0.009 0.000 0.958 36 T CB 1.459 70.340 68.868 0.022 0.000 0.944 36 T HN 0.333 nan 8.240 nan 0.000 0.442 37 V N 4.267 124.221 119.914 0.066 0.000 2.481 37 V HA 0.486 4.782 4.120 0.293 0.000 0.286 37 V C 0.131 176.291 176.094 0.111 0.000 1.042 37 V CA -0.601 61.766 62.300 0.111 0.000 0.928 37 V CB 1.363 33.258 31.823 0.121 0.000 0.986 37 V HN 0.848 nan 8.190 nan 0.000 0.462 38 E N 2.548 122.837 120.200 0.148 0.000 2.393 38 E HA 0.581 5.106 4.350 0.293 0.000 0.273 38 E C -1.358 175.193 176.600 -0.082 0.000 0.918 38 E CA -0.817 55.578 56.400 -0.009 0.000 0.773 38 E CB 2.319 32.038 29.700 0.033 0.000 1.275 38 E HN 1.016 nan 8.360 nan 0.000 0.451 39 H N -1.236 117.636 119.070 -0.329 0.000 2.439 39 H HA 0.316 5.048 4.556 0.293 0.000 0.228 39 H C -2.698 172.424 175.328 -0.344 0.000 1.423 39 H CA -1.992 53.858 56.048 -0.331 0.000 1.386 39 H CB -0.224 29.305 29.762 -0.387 0.000 1.641 39 H HN 0.186 nan 8.280 nan 0.000 0.508 40 P HA 0.040 nan 4.420 nan 0.000 0.270 40 P C -0.339 176.786 177.300 -0.292 0.000 1.223 40 P CA -0.205 62.605 63.100 -0.482 0.000 0.785 40 P CB 1.334 32.614 31.700 -0.700 0.000 0.923 41 D N 1.401 121.680 120.400 -0.202 0.000 2.399 41 D HA 0.007 4.823 4.640 0.293 0.000 0.241 41 D C 0.493 176.724 176.300 -0.114 0.000 1.133 41 D CA 0.161 54.097 54.000 -0.106 0.000 0.890 41 D CB 0.234 40.986 40.800 -0.079 0.000 1.201 41 D HN 0.343 nan 8.370 nan 0.000 0.432 42 K N 0.755 121.121 120.400 -0.056 0.000 3.311 42 K HA -0.223 4.272 4.320 0.293 0.000 0.270 42 K C 1.252 177.781 176.600 -0.117 0.000 0.927 42 K CA -0.074 56.173 56.287 -0.066 0.000 0.706 42 K CB -1.287 31.180 32.500 -0.055 0.000 1.418 42 K HN 0.382 nan 8.250 nan 0.000 0.459 43 L N -1.047 120.092 121.223 -0.140 0.000 2.141 43 L HA -0.130 4.385 4.340 0.293 0.000 0.209 43 L C 1.819 178.666 176.870 -0.039 0.000 1.094 43 L CA 1.767 56.507 54.840 -0.167 0.000 0.763 43 L CB -0.315 41.643 42.059 -0.169 0.000 0.908 43 L HN 0.214 nan 8.230 nan 0.000 0.437 44 E N -0.389 119.619 120.200 -0.320 0.000 2.478 44 E HA -0.081 4.445 4.350 0.293 0.000 0.198 44 E C 1.564 178.118 176.600 -0.076 0.000 1.046 44 E CA 0.839 57.004 56.400 -0.391 0.000 0.870 44 E CB -0.564 28.335 29.700 -1.335 0.000 0.818 44 E HN 0.620 nan 8.360 nan 0.000 0.527 45 E N 0.724 120.890 120.200 -0.058 0.000 2.340 45 E HA 0.113 4.639 4.350 0.293 0.000 0.198 45 E C 1.432 178.056 176.600 0.039 0.000 0.961 45 E CA 0.347 56.748 56.400 0.001 0.000 0.905 45 E CB 0.146 29.829 29.700 -0.027 0.000 0.884 45 E HN 0.297 nan 8.360 nan 0.000 0.491 46 K N 0.142 120.582 120.400 0.065 0.000 2.186 46 K HA 0.022 4.518 4.320 0.293 0.000 0.202 46 K C 1.913 178.635 176.600 0.203 0.000 1.052 46 K CA 0.279 56.636 56.287 0.117 0.000 0.965 46 K CB -0.067 32.494 32.500 0.102 0.000 0.746 46 K HN -0.042 nan 8.250 nan 0.000 0.457 47 F N 2.952 122.980 119.950 0.129 0.000 2.065 47 F HA -0.142 4.566 4.527 0.300 0.000 0.298 47 F C -1.199 174.466 175.800 -0.226 0.000 1.112 47 F CA 1.167 59.145 58.000 -0.038 0.000 1.212 47 F CB -0.945 37.918 39.000 -0.229 0.000 0.975 47 F HN -0.046 nan 8.300 nan 0.000 0.476 48 P HA -0.176 nan 4.420 nan 0.000 0.218 48 P C 1.458 178.611 177.300 -0.244 0.000 1.148 48 P CA 1.570 64.498 63.100 -0.286 0.000 0.822 48 P CB -0.115 31.574 31.700 -0.018 0.000 0.784 49 Q N -0.440 119.271 119.800 -0.148 0.000 1.990 49 Q HA -0.096 4.419 4.340 0.293 0.000 0.200 49 Q C 2.291 178.198 176.000 -0.155 0.000 0.980 49 Q CA 1.805 57.543 55.803 -0.110 0.000 0.832 49 Q CB -1.665 27.046 28.738 -0.045 0.000 0.897 49 Q HN 0.276 nan 8.270 nan 0.000 0.427 50 V N -1.197 118.618 119.914 -0.166 0.000 2.427 50 V HA -0.009 4.287 4.120 0.293 0.000 0.248 50 V C 2.276 178.177 176.094 -0.321 0.000 1.051 50 V CA 1.714 63.901 62.300 -0.188 0.000 1.048 50 V CB -1.373 30.381 31.823 -0.115 0.000 0.666 50 V HN 0.203 nan 8.190 nan 0.000 0.456 51 A N 0.846 123.334 122.820 -0.553 0.000 1.972 51 A HA 0.093 4.588 4.320 0.293 0.000 0.219 51 A C 2.435 179.785 177.584 -0.389 0.000 1.169 51 A CA 2.069 53.718 52.037 -0.647 0.000 0.635 51 A CB -0.977 17.289 19.000 -1.224 0.000 0.810 51 A HN 0.992 nan 8.150 nan 0.000 0.446 52 A N -0.362 122.273 122.820 -0.309 0.000 2.067 52 A HA -0.012 4.483 4.320 0.293 0.000 0.219 52 A C 2.049 179.543 177.584 -0.150 0.000 1.158 52 A CA 1.990 53.910 52.037 -0.195 0.000 0.661 52 A CB -0.905 18.006 19.000 -0.148 0.000 0.801 52 A HN 0.796 nan 8.150 nan 0.000 0.452 53 T N -4.859 109.601 114.554 -0.156 0.000 3.186 53 T HA 0.438 4.964 4.350 0.293 0.000 0.257 53 T C 1.129 175.756 174.700 -0.121 0.000 1.029 53 T CA 0.874 62.904 62.100 -0.117 0.000 0.916 53 T CB -0.055 68.755 68.868 -0.097 0.000 1.041 53 T HN 1.613 nan 8.240 nan 0.000 0.562 54 G N 0.960 109.669 108.800 -0.151 0.000 2.160 54 G HA2 -0.187 3.949 3.960 0.293 0.000 0.251 54 G HA3 -0.187 3.949 3.960 0.293 0.000 0.251 54 G C -0.343 174.465 174.900 -0.153 0.000 1.008 54 G CA 0.213 45.228 45.100 -0.142 0.000 0.724 54 G HN 0.604 nan 8.290 nan 0.000 0.514 55 D N -0.541 119.746 120.400 -0.189 0.000 2.650 55 D HA 0.697 5.513 4.640 0.293 0.000 0.255 55 D C 0.823 176.954 176.300 -0.282 0.000 1.135 55 D CA 0.766 54.653 54.000 -0.188 0.000 1.099 55 D CB 1.521 42.239 40.800 -0.137 0.000 1.273 55 D HN 1.333 nan 8.370 nan 0.000 0.628 56 G N 0.302 108.928 108.800 -0.290 0.000 2.483 56 G HA2 -0.069 4.067 3.960 0.293 0.000 0.521 56 G HA3 -0.069 4.067 3.960 0.293 0.000 0.521 56 G C -2.916 171.660 174.900 -0.540 0.000 1.278 56 G CA -0.875 43.922 45.100 -0.506 0.000 0.965 56 G HN 0.386 nan 8.290 nan 0.000 0.504 57 P HA 0.327 nan 4.420 nan 0.000 0.276 57 P C -0.062 177.070 177.300 -0.280 0.000 1.252 57 P CA -0.185 62.550 63.100 -0.609 0.000 0.802 57 P CB 1.085 32.206 31.700 -0.966 0.000 1.035 58 D N 0.108 120.397 120.400 -0.184 0.000 2.149 58 D HA 0.049 4.865 4.640 0.293 0.000 0.201 58 D C 0.684 176.938 176.300 -0.077 0.000 0.972 58 D CA 1.415 55.347 54.000 -0.112 0.000 0.835 58 D CB 0.325 41.063 40.800 -0.102 0.000 0.966 58 D HN 0.359 nan 8.370 nan 0.000 0.476 59 I N 0.724 121.257 120.570 -0.063 0.000 2.582 59 I HA 0.366 4.712 4.170 0.293 0.000 0.292 59 I C -0.723 175.425 176.117 0.051 0.000 1.066 59 I CA -0.808 60.485 61.300 -0.011 0.000 1.053 59 I CB 3.266 41.304 38.000 0.064 0.000 1.241 59 I HN -0.224 nan 8.210 nan 0.000 0.421 60 I N 4.745 125.304 120.570 -0.019 0.000 2.545 60 I HA 0.512 4.857 4.170 0.293 0.000 0.292 60 I C -1.584 174.699 176.117 0.277 0.000 1.040 60 I CA -0.431 60.940 61.300 0.118 0.000 1.068 60 I CB 1.671 39.465 38.000 -0.344 0.000 1.251 60 I HN 0.318 nan 8.210 nan 0.000 0.424 61 F N 7.501 127.668 119.950 0.363 0.000 2.436 61 F HA 0.600 5.296 4.527 0.283 0.000 0.340 61 F C -0.488 175.576 175.800 0.440 0.000 1.113 61 F CA -0.185 58.032 58.000 0.362 0.000 1.022 61 F CB 1.400 40.545 39.000 0.241 0.000 1.128 61 F HN 0.424 nan 8.300 nan 0.000 0.466 62 W N 1.587 122.955 121.300 0.112 0.000 3.173 62 W HA 0.528 5.383 4.660 0.325 0.000 0.313 62 W C -1.326 174.934 176.519 -0.431 0.000 1.228 62 W CA -1.391 55.888 57.345 -0.111 0.000 1.185 62 W CB 1.305 30.749 29.460 -0.026 0.000 1.390 62 W HN 0.674 nan 8.180 nan 0.000 0.568 63 A N 1.768 124.234 122.820 -0.590 0.000 2.561 63 A HA 0.009 4.505 4.320 0.293 0.000 0.234 63 A C 1.059 178.377 177.584 -0.443 0.000 1.055 63 A CA 1.378 53.172 52.037 -0.404 0.000 0.756 63 A CB -0.120 18.644 19.000 -0.393 0.000 0.986 63 A HN 0.853 nan 8.150 nan 0.000 0.505 64 H N 0.995 119.859 119.070 -0.344 0.000 2.456 64 H HA -0.150 4.553 4.556 0.246 0.000 0.296 64 H C 1.161 176.413 175.328 -0.126 0.000 1.079 64 H CA 1.541 57.404 56.048 -0.309 0.000 1.322 64 H CB -0.086 29.615 29.762 -0.102 0.000 1.388 64 H HN 0.710 nan 8.280 nan 0.000 0.538 65 D N 0.386 120.286 120.400 -0.833 0.000 2.351 65 D HA -0.169 4.646 4.640 0.293 0.000 0.216 65 D C 2.020 178.216 176.300 -0.174 0.000 0.968 65 D CA 0.694 54.444 54.000 -0.416 0.000 0.899 65 D CB -0.261 40.326 40.800 -0.355 0.000 0.907 65 D HN 0.344 nan 8.370 nan 0.000 0.514 66 R N -0.933 119.453 120.500 -0.190 0.000 2.223 66 R HA 0.143 4.659 4.340 0.293 0.000 0.198 66 R C 1.476 177.532 176.300 -0.407 0.000 0.984 66 R CA 0.176 56.114 56.100 -0.270 0.000 1.018 66 R CB -0.493 29.651 30.300 -0.259 0.000 0.945 66 R HN 0.019 nan 8.270 nan 0.000 0.479 67 F N -0.575 119.158 119.950 -0.362 0.000 2.502 67 F HA 0.230 4.954 4.527 0.329 0.000 0.298 67 F C 2.079 177.740 175.800 -0.232 0.000 1.111 67 F CA 0.830 58.664 58.000 -0.276 0.000 1.445 67 F CB -0.958 38.028 39.000 -0.024 0.000 1.081 67 F HN 0.164 nan 8.300 nan 0.000 0.558 68 G N 0.017 108.820 108.800 0.004 0.000 2.404 68 G HA2 -0.166 3.970 3.960 0.293 0.000 0.215 68 G HA3 -0.166 3.970 3.960 0.293 0.000 0.215 68 G C 2.079 176.855 174.900 -0.206 0.000 1.174 68 G CA 0.816 45.870 45.100 -0.076 0.000 0.780 68 G HN 0.452 nan 8.290 nan 0.000 0.537 69 G N -0.027 108.709 108.800 -0.105 0.000 2.421 69 G HA2 -0.193 3.942 3.960 0.293 0.000 0.216 69 G HA3 -0.193 3.942 3.960 0.293 0.000 0.216 69 G C 1.645 176.581 174.900 0.059 0.000 1.171 69 G CA 1.068 46.150 45.100 -0.031 0.000 0.775 69 G HN 0.357 nan 8.290 nan 0.000 0.543 70 Y N 1.295 121.591 120.300 -0.006 0.000 2.145 70 Y HA 0.011 4.742 4.550 0.301 0.000 0.286 70 Y C 3.153 178.983 175.900 -0.117 0.000 1.145 70 Y CA 0.198 58.298 58.100 -0.001 0.000 1.148 70 Y CB -1.262 37.233 38.460 0.057 0.000 0.981 70 Y HN 0.269 nan 8.280 nan 0.000 0.507 71 A N -0.381 122.375 122.820 -0.108 0.000 2.015 71 A HA -0.221 4.274 4.320 0.293 0.000 0.219 71 A C 2.172 179.585 177.584 -0.285 0.000 1.163 71 A CA 1.624 53.488 52.037 -0.288 0.000 0.646 71 A CB -0.626 18.030 19.000 -0.575 0.000 0.806 71 A HN 0.387 nan 8.150 nan 0.000 0.448 72 Q N 0.282 119.908 119.800 -0.290 0.000 2.226 72 Q HA -0.028 4.488 4.340 0.293 0.000 0.204 72 Q C 1.563 177.581 176.000 0.029 0.000 0.975 72 Q CA 1.927 57.716 55.803 -0.023 0.000 0.866 72 Q CB -0.364 28.414 28.738 0.068 0.000 0.915 72 Q HN 0.479 nan 8.270 nan 0.000 0.440 73 S N -0.855 114.851 115.700 0.010 0.000 2.597 73 S HA 0.322 4.967 4.470 0.293 0.000 0.224 73 S C 0.606 175.198 174.600 -0.013 0.000 0.955 73 S CA 0.320 58.525 58.200 0.009 0.000 0.933 73 S CB 0.228 63.434 63.200 0.009 0.000 0.788 73 S HN 0.617 nan 8.310 nan 0.000 0.488 74 G N 1.774 110.565 108.800 -0.014 0.000 2.323 74 G HA2 -0.243 3.893 3.960 0.293 0.000 0.292 74 G HA3 -0.243 3.893 3.960 0.293 0.000 0.292 74 G C 0.450 175.324 174.900 -0.043 0.000 1.040 74 G CA 0.326 45.413 45.100 -0.021 0.000 0.942 74 G HN 0.554 nan 8.290 nan 0.000 0.506 75 L N -1.578 119.622 121.223 -0.038 0.000 2.529 75 L HA 0.367 4.883 4.340 0.293 0.000 0.223 75 L C 1.221 178.084 176.870 -0.012 0.000 1.113 75 L CA 0.374 55.173 54.840 -0.068 0.000 0.861 75 L CB 0.002 42.006 42.059 -0.092 0.000 1.012 75 L HN 0.249 nan 8.230 nan 0.000 0.461 76 L N -0.098 121.112 121.223 -0.022 0.000 2.365 76 L HA 0.637 5.153 4.340 0.293 0.000 0.273 76 L C 0.089 176.933 176.870 -0.043 0.000 1.000 76 L CA -0.611 54.198 54.840 -0.051 0.000 0.819 76 L CB 1.899 43.876 42.059 -0.136 0.000 1.284 76 L HN -0.128 nan 8.230 nan 0.000 0.418 77 A N 1.863 124.661 122.820 -0.037 0.000 2.340 77 A HA 0.296 4.792 4.320 0.293 0.000 0.268 77 A C -0.066 177.508 177.584 -0.017 0.000 1.100 77 A CA -0.323 51.702 52.037 -0.021 0.000 0.803 77 A CB 0.542 19.534 19.000 -0.013 0.000 1.043 77 A HN 0.797 nan 8.150 nan 0.000 0.488 78 E N 1.435 121.630 120.200 -0.009 0.000 2.360 78 E HA 0.352 4.877 4.350 0.293 0.000 0.269 78 E C -0.209 176.380 176.600 -0.018 0.000 1.022 78 E CA -0.369 56.025 56.400 -0.010 0.000 0.887 78 E CB 0.324 30.022 29.700 -0.003 0.000 0.990 78 E HN 0.554 nan 8.360 nan 0.000 0.426 79 I N 1.305 121.846 120.570 -0.049 0.000 2.677 79 I HA 0.372 4.717 4.170 0.293 0.000 0.305 79 I C 0.292 176.361 176.117 -0.081 0.000 0.988 79 I CA -0.719 60.539 61.300 -0.069 0.000 1.260 79 I CB 1.828 39.681 38.000 -0.245 0.000 1.410 79 I HN 0.476 nan 8.210 nan 0.000 0.523 80 T N 0.368 114.899 114.554 -0.038 0.000 3.393 80 T HA 0.418 4.944 4.350 0.293 0.000 0.255 80 T C -2.206 172.469 174.700 -0.042 0.000 1.008 80 T CA -1.240 60.835 62.100 -0.042 0.000 1.053 80 T CB -0.664 68.197 68.868 -0.012 0.000 1.120 80 T HN 0.574 nan 8.240 nan 0.000 0.538 81 P HA 0.246 nan 4.420 nan 0.000 0.271 81 P C -0.369 176.903 177.300 -0.046 0.000 1.216 81 P CA -0.059 63.022 63.100 -0.032 0.000 0.771 81 P CB 0.928 32.649 31.700 0.034 0.000 0.864 82 D N 2.499 122.914 120.400 0.027 0.000 2.398 82 D HA 0.066 4.882 4.640 0.293 0.000 0.247 82 D C 1.209 177.508 176.300 -0.003 0.000 1.227 82 D CA -0.417 53.586 54.000 0.004 0.000 0.980 82 D CB 0.550 41.367 40.800 0.029 0.000 1.106 82 D HN 0.048 nan 8.370 nan 0.000 0.493 83 K N -0.037 120.344 120.400 -0.032 0.000 2.074 83 K HA -0.150 4.346 4.320 0.293 0.000 0.209 83 K C 1.959 178.555 176.600 -0.007 0.000 1.048 83 K CA 1.650 57.907 56.287 -0.050 0.000 0.926 83 K CB -0.920 31.557 32.500 -0.039 0.000 0.713 83 K HN 0.604 nan 8.250 nan 0.000 0.444 84 A N 0.573 123.415 122.820 0.035 0.000 1.883 84 A HA -0.188 4.307 4.320 0.293 0.000 0.217 84 A C 2.145 179.779 177.584 0.082 0.000 1.186 84 A CA 1.533 53.602 52.037 0.052 0.000 0.624 84 A CB -0.768 18.273 19.000 0.067 0.000 0.822 84 A HN 0.335 nan 8.150 nan 0.000 0.444 85 F N 0.522 120.489 119.950 0.028 0.000 2.206 85 F HA -0.127 4.574 4.527 0.290 0.000 0.298 85 F C 2.462 178.357 175.800 0.159 0.000 1.090 85 F CA 1.894 59.951 58.000 0.095 0.000 1.323 85 F CB -0.238 38.839 39.000 0.128 0.000 1.028 85 F HN 0.305 nan 8.300 nan 0.000 0.492 86 Q N -0.159 119.709 119.800 0.114 0.000 2.170 86 Q HA -0.201 4.315 4.340 0.293 0.000 0.203 86 Q C 1.448 177.544 176.000 0.161 0.000 0.976 86 Q CA 1.514 57.316 55.803 -0.002 0.000 0.858 86 Q CB -0.252 28.147 28.738 -0.564 0.000 0.907 86 Q HN 0.407 nan 8.270 nan 0.000 0.433 87 D N 0.345 120.756 120.400 0.019 0.000 2.371 87 D HA -0.080 4.735 4.640 0.293 0.000 0.221 87 D C 1.225 177.493 176.300 -0.054 0.000 0.986 87 D CA 0.749 54.754 54.000 0.009 0.000 0.899 87 D CB 0.093 40.886 40.800 -0.012 0.000 0.902 87 D HN 0.166 nan 8.370 nan 0.000 0.530 88 K N -0.113 120.204 120.400 -0.138 0.000 2.432 88 K HA 0.018 4.514 4.320 0.293 0.000 0.196 88 K C 0.261 176.710 176.600 -0.251 0.000 1.038 88 K CA 0.208 56.351 56.287 -0.239 0.000 0.986 88 K CB 0.530 32.774 32.500 -0.427 0.000 0.782 88 K HN 0.063 nan 8.250 nan 0.000 0.485 89 L N -0.165 120.975 121.223 -0.138 0.000 2.319 89 L HA 0.280 4.796 4.340 0.293 0.000 0.267 89 L C -0.355 176.415 176.870 -0.166 0.000 1.011 89 L CA -0.925 53.791 54.840 -0.207 0.000 0.818 89 L CB 0.473 42.374 42.059 -0.263 0.000 1.316 89 L HN -0.075 nan 8.230 nan 0.000 0.432 90 Y N 3.244 123.497 120.300 -0.078 0.000 2.632 90 Y HA 0.025 4.753 4.550 0.297 0.000 0.329 90 Y C -1.113 174.790 175.900 0.005 0.000 1.174 90 Y CA -1.013 57.099 58.100 0.021 0.000 1.469 90 Y CB -0.128 38.383 38.460 0.086 0.000 1.242 90 Y HN 0.513 nan 8.280 nan 0.000 0.540 91 P HA -0.303 nan 4.420 nan 0.000 0.217 91 P C 1.404 178.870 177.300 0.276 0.000 1.151 91 P CA 1.940 65.235 63.100 0.325 0.000 0.849 91 P CB -0.242 31.621 31.700 0.272 0.000 0.787 92 F N 0.995 121.024 119.950 0.132 0.000 2.365 92 F HA -0.053 4.632 4.527 0.264 0.000 0.300 92 F C 1.952 177.754 175.800 0.004 0.000 1.090 92 F CA 1.525 59.561 58.000 0.059 0.000 1.408 92 F CB -2.399 36.620 39.000 0.031 0.000 1.060 92 F HN -0.065 nan 8.300 nan 0.000 0.534 93 T N -3.559 110.506 114.554 -0.814 0.000 2.951 93 T HA -0.188 4.338 4.350 0.293 0.000 0.268 93 T C 1.551 175.989 174.700 -0.437 0.000 1.073 93 T CA 1.042 62.686 62.100 -0.760 0.000 1.134 93 T CB -1.187 67.188 68.868 -0.823 0.000 0.884 93 T HN 0.557 nan 8.240 nan 0.000 0.479 94 W N 2.066 123.275 121.300 -0.150 0.000 2.425 94 W HA 0.070 4.916 4.660 0.311 0.000 0.277 94 W C 2.054 178.527 176.519 -0.076 0.000 1.231 94 W CA 0.279 57.576 57.345 -0.080 0.000 1.248 94 W CB -0.073 29.361 29.460 -0.042 0.000 1.117 94 W HN 0.249 nan 8.180 nan 0.000 0.568 95 D N 0.014 120.479 120.400 0.108 0.000 2.219 95 D HA -0.116 4.700 4.640 0.293 0.000 0.205 95 D C 2.153 178.433 176.300 -0.034 0.000 0.970 95 D CA 1.451 55.465 54.000 0.024 0.000 0.851 95 D CB -0.446 40.337 40.800 -0.027 0.000 0.943 95 D HN 0.169 nan 8.370 nan 0.000 0.488 96 A N 0.786 123.527 122.820 -0.133 0.000 2.067 96 A HA -0.062 4.433 4.320 0.293 0.000 0.219 96 A C 1.957 179.492 177.584 -0.082 0.000 1.158 96 A CA 0.915 52.765 52.037 -0.312 0.000 0.661 96 A CB -0.113 18.470 19.000 -0.696 0.000 0.801 96 A HN 0.218 nan 8.150 nan 0.000 0.452 97 V N -2.866 117.072 119.914 0.040 0.000 3.043 97 V HA 0.423 4.719 4.120 0.293 0.000 0.357 97 V C 0.217 176.430 176.094 0.199 0.000 1.372 97 V CA -0.395 62.006 62.300 0.168 0.000 1.214 97 V CB -0.845 31.075 31.823 0.161 0.000 1.224 97 V HN 0.408 nan 8.190 nan 0.000 0.507 98 R N -0.547 120.061 120.500 0.180 0.000 2.445 98 R HA 0.488 5.004 4.340 0.293 0.000 0.308 98 R C -0.530 175.909 176.300 0.231 0.000 0.961 98 R CA -0.577 55.622 56.100 0.165 0.000 0.862 98 R CB 1.676 32.031 30.300 0.093 0.000 1.144 98 R HN 0.316 nan 8.270 nan 0.000 0.447 99 Y N 2.695 123.037 120.300 0.070 0.000 2.737 99 Y HA 0.247 4.970 4.550 0.288 0.000 0.190 99 Y C 0.533 176.461 175.900 0.046 0.000 0.946 99 Y CA 0.416 58.561 58.100 0.075 0.000 1.347 99 Y CB 0.371 38.878 38.460 0.077 0.000 1.071 99 Y HN 0.525 nan 8.280 nan 0.000 0.460 100 N N 1.250 119.953 118.700 0.006 0.000 3.243 100 N HA 0.157 5.072 4.740 0.293 0.000 0.310 100 N C 0.611 176.114 175.510 -0.013 0.000 1.313 100 N CA 0.966 53.966 53.050 -0.084 0.000 1.204 100 N CB -0.246 38.232 38.487 -0.016 0.000 1.483 100 N HN 0.810 nan 8.380 nan 0.000 0.553 101 G N 0.245 109.036 108.800 -0.015 0.000 2.205 101 G HA2 -0.272 3.864 3.960 0.293 0.000 0.261 101 G HA3 -0.272 3.864 3.960 0.293 0.000 0.261 101 G C 0.097 175.006 174.900 0.016 0.000 0.980 101 G CA 0.216 45.311 45.100 -0.007 0.000 0.632 101 G HN 0.286 nan 8.290 nan 0.000 0.533 102 K N 0.314 120.745 120.400 0.052 0.000 2.138 102 K HA 0.633 5.129 4.320 0.293 0.000 0.263 102 K C 0.483 177.126 176.600 0.071 0.000 0.965 102 K CA -0.847 55.470 56.287 0.050 0.000 0.868 102 K CB 1.712 34.248 32.500 0.061 0.000 1.083 102 K HN 0.230 nan 8.250 nan 0.000 0.443 103 L N 3.669 124.911 121.223 0.031 0.000 2.360 103 L HA 0.153 4.669 4.340 0.293 0.000 0.276 103 L C 0.900 177.790 176.870 0.033 0.000 1.121 103 L CA -0.303 54.565 54.840 0.045 0.000 0.845 103 L CB 0.058 42.104 42.059 -0.022 0.000 1.143 103 L HN 0.591 nan 8.230 nan 0.000 0.452 104 I N 0.470 121.082 120.570 0.070 0.000 3.947 104 I HA 0.693 5.039 4.170 0.293 0.000 0.327 104 I C 0.169 176.298 176.117 0.021 0.000 1.519 104 I CA -0.324 60.993 61.300 0.029 0.000 1.122 104 I CB 0.449 38.468 38.000 0.031 0.000 1.146 104 I HN 0.434 nan 8.210 nan 0.000 0.442 105 A N -0.269 122.580 122.820 0.049 0.000 2.549 105 A HA 0.694 5.190 4.320 0.293 0.000 0.291 105 A C -2.114 175.497 177.584 0.045 0.000 1.034 105 A CA -0.571 51.529 52.037 0.105 0.000 0.655 105 A CB 0.362 19.574 19.000 0.352 0.000 1.299 105 A HN 0.098 nan 8.150 nan 0.000 0.427 106 Y N 0.649 121.028 120.300 0.131 0.000 2.335 106 Y HA 0.473 5.196 4.550 0.289 0.000 0.339 106 Y C -2.262 173.601 175.900 -0.062 0.000 0.987 106 Y CA -1.875 56.270 58.100 0.075 0.000 1.140 106 Y CB 1.330 39.845 38.460 0.092 0.000 1.173 106 Y HN 0.377 nan 8.280 nan 0.000 0.486 107 P HA 0.040 nan 4.420 nan 0.000 0.268 107 P C -0.044 177.218 177.300 -0.064 0.000 1.204 107 P CA 0.373 63.353 63.100 -0.201 0.000 0.768 107 P CB 0.988 32.380 31.700 -0.513 0.000 0.842 108 I N 1.273 121.845 120.570 0.004 0.000 3.518 108 I HA 0.298 4.644 4.170 0.293 0.000 0.260 108 I C 0.940 177.100 176.117 0.072 0.000 1.148 108 I CA 0.448 61.800 61.300 0.088 0.000 1.440 108 I CB -0.994 37.129 38.000 0.205 0.000 1.485 108 I HN 0.247 nan 8.210 nan 0.000 0.456 109 A N 0.925 123.778 122.820 0.055 0.000 2.430 109 A HA 0.773 5.268 4.320 0.293 0.000 0.300 109 A C -1.070 176.530 177.584 0.025 0.000 1.124 109 A CA -0.376 51.692 52.037 0.052 0.000 0.766 109 A CB 2.124 21.160 19.000 0.060 0.000 1.328 109 A HN -0.082 nan 8.150 nan 0.000 0.424 110 V N 1.420 121.360 119.914 0.044 0.000 2.638 110 V HA 0.556 4.851 4.120 0.293 0.000 0.306 110 V C -0.573 175.576 176.094 0.092 0.000 1.052 110 V CA -0.409 61.931 62.300 0.067 0.000 0.885 110 V CB 1.547 33.419 31.823 0.081 0.000 0.999 110 V HN 1.072 nan 8.190 nan 0.000 0.424 111 E N 4.148 124.427 120.200 0.132 0.000 2.317 111 E HA 0.934 5.460 4.350 0.293 0.000 0.270 111 E C -0.962 175.762 176.600 0.207 0.000 0.885 111 E CA -1.009 55.479 56.400 0.146 0.000 0.760 111 E CB 2.812 32.627 29.700 0.192 0.000 1.227 111 E HN 0.868 nan 8.360 nan 0.000 0.434 112 A N 2.369 125.282 122.820 0.156 0.000 2.605 112 A HA 0.461 4.957 4.320 0.293 0.000 0.294 112 A C -1.120 176.493 177.584 0.049 0.000 1.062 112 A CA -0.928 51.201 52.037 0.153 0.000 0.682 112 A CB 0.923 19.985 19.000 0.103 0.000 1.278 112 A HN 0.595 nan 8.150 nan 0.000 0.410 113 L N 1.239 122.472 121.223 0.017 0.000 2.467 113 L HA 0.446 4.961 4.340 0.293 0.000 0.270 113 L C 0.644 177.477 176.870 -0.062 0.000 1.205 113 L CA 0.202 54.995 54.840 -0.077 0.000 0.828 113 L CB 1.027 43.005 42.059 -0.135 0.000 1.101 113 L HN 0.734 nan 8.230 nan 0.000 0.479 114 S N 1.226 116.888 115.700 -0.064 0.000 2.661 114 S HA 0.556 5.201 4.470 0.293 0.000 0.285 114 S C -1.154 173.413 174.600 -0.055 0.000 1.138 114 S CA -0.633 57.552 58.200 -0.025 0.000 0.855 114 S CB 2.009 65.245 63.200 0.059 0.000 1.136 114 S HN 0.369 nan 8.310 nan 0.000 0.484 115 L N 2.425 123.614 121.223 -0.057 0.000 2.260 115 L HA 0.580 5.096 4.340 0.293 0.000 0.289 115 L C -1.285 175.589 176.870 0.005 0.000 1.057 115 L CA 0.134 54.921 54.840 -0.087 0.000 0.811 115 L CB -0.189 41.785 42.059 -0.142 0.000 1.184 115 L HN 0.524 nan 8.230 nan 0.000 0.429 116 I N 6.589 127.122 120.570 -0.062 0.000 2.354 116 I HA 0.361 4.707 4.170 0.293 0.000 0.292 116 I C -0.871 175.232 176.117 -0.024 0.000 0.989 116 I CA -0.765 60.483 61.300 -0.085 0.000 1.188 116 I CB 1.043 38.826 38.000 -0.363 0.000 1.342 116 I HN 0.630 nan 8.210 nan 0.000 0.457 117 Y N 4.359 124.692 120.300 0.055 0.000 2.576 117 Y HA 0.510 5.234 4.550 0.289 0.000 0.346 117 Y C -0.752 175.417 175.900 0.449 0.000 1.018 117 Y CA -1.643 56.605 58.100 0.247 0.000 1.050 117 Y CB 0.879 39.396 38.460 0.094 0.000 1.280 117 Y HN 0.452 nan 8.280 nan 0.000 0.474 118 N N 2.523 121.462 118.700 0.397 0.000 2.437 118 N HA 0.135 5.051 4.740 0.293 0.000 0.243 118 N C -0.027 175.527 175.510 0.073 0.000 1.041 118 N CA -0.120 52.983 53.050 0.089 0.000 0.940 118 N CB 1.011 39.451 38.487 -0.078 0.000 1.133 118 N HN 0.890 nan 8.380 nan 0.000 0.506 119 K N 1.878 122.236 120.400 -0.070 0.000 2.209 119 K HA -0.102 4.394 4.320 0.293 0.000 0.204 119 K C 0.536 177.160 176.600 0.041 0.000 1.048 119 K CA 1.170 57.467 56.287 0.017 0.000 0.940 119 K CB 0.344 32.792 32.500 -0.086 0.000 0.729 119 K HN 0.479 nan 8.250 nan 0.000 0.451 120 D N 0.426 120.825 120.400 -0.001 0.000 2.162 120 D HA -0.070 4.746 4.640 0.293 0.000 0.203 120 D C 1.620 177.926 176.300 0.011 0.000 0.967 120 D CA 0.962 54.960 54.000 -0.004 0.000 0.840 120 D CB 0.073 40.855 40.800 -0.029 0.000 0.972 120 D HN 0.033 nan 8.370 nan 0.000 0.482 121 L N -0.516 120.718 121.223 0.018 0.000 2.307 121 L HA 0.125 4.641 4.340 0.293 0.000 0.211 121 L C 0.632 177.536 176.870 0.057 0.000 1.099 121 L CA 0.590 55.446 54.840 0.027 0.000 0.816 121 L CB 0.053 42.122 42.059 0.016 0.000 0.952 121 L HN -0.047 nan 8.230 nan 0.000 0.455 122 L N 0.995 122.282 121.223 0.107 0.000 2.470 122 L HA 0.407 4.923 4.340 0.293 0.000 0.256 122 L C -1.928 175.049 176.870 0.179 0.000 1.357 122 L CA -1.026 53.889 54.840 0.124 0.000 0.902 122 L CB 1.152 43.301 42.059 0.150 0.000 1.121 122 L HN -0.173 nan 8.230 nan 0.000 0.507 123 P HA -0.047 nan 4.420 nan 0.000 0.223 123 P C -0.432 176.901 177.300 0.054 0.000 1.151 123 P CA 0.793 63.965 63.100 0.120 0.000 0.787 123 P CB 0.163 31.896 31.700 0.056 0.000 0.788 124 N N 1.444 120.131 118.700 -0.021 0.000 2.851 124 N HA 0.233 5.148 4.740 0.293 0.000 0.248 124 N C -2.570 172.835 175.510 -0.175 0.000 1.221 124 N CA -1.529 51.461 53.050 -0.102 0.000 0.847 124 N CB 0.730 39.178 38.487 -0.064 0.000 1.150 124 N HN 0.169 nan 8.380 nan 0.000 0.507 125 P HA 0.115 nan 4.420 nan 0.000 0.269 125 P C -2.572 174.571 177.300 -0.262 0.000 1.209 125 P CA -0.849 62.025 63.100 -0.377 0.000 0.776 125 P CB 0.209 31.453 31.700 -0.760 0.000 0.876 126 P HA 0.104 nan 4.420 nan 0.000 0.271 126 P C 0.317 177.497 177.300 -0.199 0.000 1.216 126 P CA -0.074 62.924 63.100 -0.171 0.000 0.771 126 P CB 0.811 32.421 31.700 -0.150 0.000 0.864 127 K N 0.621 120.929 120.400 -0.152 0.000 2.393 127 K HA 0.102 4.598 4.320 0.293 0.000 0.193 127 K C 1.021 177.544 176.600 -0.127 0.000 1.026 127 K CA 0.650 56.851 56.287 -0.143 0.000 1.064 127 K CB -0.043 32.393 32.500 -0.106 0.000 0.833 127 K HN 0.653 nan 8.250 nan 0.000 0.521 128 T N -4.427 110.058 114.554 -0.116 0.000 2.906 128 T HA 0.314 4.840 4.350 0.293 0.000 0.295 128 T C 0.400 175.067 174.700 -0.055 0.000 1.061 128 T CA -0.885 61.180 62.100 -0.058 0.000 1.000 128 T CB 1.030 69.890 68.868 -0.013 0.000 1.103 128 T HN 0.097 nan 8.240 nan 0.000 0.486 129 W N 0.733 121.995 121.300 -0.063 0.000 2.402 129 W HA 0.110 4.940 4.660 0.283 0.000 0.286 129 W C 2.155 178.675 176.519 0.002 0.000 1.221 129 W CA 0.810 58.110 57.345 -0.076 0.000 1.257 129 W CB -0.180 29.111 29.460 -0.282 0.000 1.120 129 W HN 0.830 nan 8.180 nan 0.000 0.551 130 E N 0.297 120.594 120.200 0.162 0.000 2.171 130 E HA -0.253 4.273 4.350 0.293 0.000 0.197 130 E C 1.817 178.576 176.600 0.265 0.000 0.997 130 E CA 1.809 58.364 56.400 0.258 0.000 0.810 130 E CB -0.455 29.321 29.700 0.126 0.000 0.738 130 E HN 0.509 nan 8.360 nan 0.000 0.467 131 E N 0.290 120.575 120.200 0.142 0.000 2.489 131 E HA -0.016 4.509 4.350 0.293 0.000 0.193 131 E C 1.620 178.255 176.600 0.058 0.000 1.057 131 E CA 0.092 56.539 56.400 0.079 0.000 0.866 131 E CB -0.054 29.658 29.700 0.020 0.000 0.916 131 E HN 0.295 nan 8.360 nan 0.000 0.500 132 I N 1.489 122.124 120.570 0.108 0.000 2.252 132 I HA -0.122 4.223 4.170 0.293 0.000 0.245 132 I C -0.557 175.515 176.117 -0.075 0.000 1.102 132 I CA 0.705 62.033 61.300 0.046 0.000 1.385 132 I CB -1.195 36.883 38.000 0.128 0.000 1.064 132 I HN 0.099 nan 8.210 nan 0.000 0.414 133 P HA -0.214 nan 4.420 nan 0.000 0.215 133 P C 1.530 178.668 177.300 -0.271 0.000 1.157 133 P CA 2.015 64.813 63.100 -0.504 0.000 0.874 133 P CB -0.008 31.557 31.700 -0.225 0.000 0.790 134 A N -0.881 121.892 122.820 -0.078 0.000 1.930 134 A HA -0.163 4.333 4.320 0.293 0.000 0.217 134 A C 2.113 179.685 177.584 -0.020 0.000 1.175 134 A CA 1.410 53.435 52.037 -0.020 0.000 0.627 134 A CB -1.637 17.369 19.000 0.009 0.000 0.815 134 A HN 0.173 nan 8.150 nan 0.000 0.443 135 L N 0.241 121.446 121.223 -0.029 0.000 2.093 135 L HA -0.122 4.394 4.340 0.293 0.000 0.208 135 L C 1.788 178.654 176.870 -0.007 0.000 1.085 135 L CA 2.725 57.556 54.840 -0.015 0.000 0.755 135 L CB -0.708 41.340 42.059 -0.017 0.000 0.904 135 L HN 0.439 nan 8.230 nan 0.000 0.435 136 D N -0.626 119.753 120.400 -0.035 0.000 2.117 136 D HA -0.198 4.618 4.640 0.293 0.000 0.198 136 D C 2.120 178.457 176.300 0.061 0.000 0.982 136 D CA 1.359 55.369 54.000 0.016 0.000 0.828 136 D CB 0.069 40.867 40.800 -0.004 0.000 0.967 136 D HN 0.328 nan 8.370 nan 0.000 0.464 137 K N -0.094 120.338 120.400 0.053 0.000 2.057 137 K HA -0.173 4.322 4.320 0.293 0.000 0.207 137 K C 2.160 178.789 176.600 0.048 0.000 1.049 137 K CA 1.522 57.854 56.287 0.075 0.000 0.931 137 K CB -0.164 32.380 32.500 0.074 0.000 0.714 137 K HN 0.460 nan 8.250 nan 0.000 0.440 138 E N 0.938 121.157 120.200 0.032 0.000 2.152 138 E HA -0.150 4.376 4.350 0.293 0.000 0.192 138 E C 1.945 178.561 176.600 0.026 0.000 0.983 138 E CA 0.730 57.145 56.400 0.025 0.000 0.818 138 E CB -0.254 29.456 29.700 0.017 0.000 0.758 138 E HN 0.218 nan 8.360 nan 0.000 0.467 139 L N 0.524 121.765 121.223 0.031 0.000 2.156 139 L HA -0.059 4.457 4.340 0.293 0.000 0.208 139 L C 2.465 179.356 176.870 0.035 0.000 1.095 139 L CA 0.736 55.595 54.840 0.032 0.000 0.770 139 L CB -0.153 41.929 42.059 0.039 0.000 0.914 139 L HN 0.055 nan 8.230 nan 0.000 0.439 140 K N 0.267 120.694 120.400 0.044 0.000 2.097 140 K HA -0.050 4.446 4.320 0.293 0.000 0.205 140 K C 2.011 178.629 176.600 0.030 0.000 1.050 140 K CA 1.328 57.640 56.287 0.043 0.000 0.938 140 K CB -0.312 32.222 32.500 0.055 0.000 0.718 140 K HN 0.228 nan 8.250 nan 0.000 0.442 141 A N 1.210 124.047 122.820 0.028 0.000 2.248 141 A HA -0.112 4.384 4.320 0.293 0.000 0.210 141 A C 1.899 179.493 177.584 0.016 0.000 1.174 141 A CA 1.161 53.211 52.037 0.021 0.000 0.750 141 A CB -0.181 18.831 19.000 0.020 0.000 0.780 141 A HN 0.227 nan 8.150 nan 0.000 0.478 142 K N -1.625 118.785 120.400 0.017 0.000 2.374 142 K HA 0.291 4.786 4.320 0.293 0.000 0.202 142 K C 0.870 177.477 176.600 0.011 0.000 1.040 142 K CA 0.676 56.971 56.287 0.013 0.000 1.085 142 K CB 0.133 32.641 32.500 0.013 0.000 0.873 142 K HN 0.598 nan 8.250 nan 0.000 0.539 143 G N 1.874 110.683 108.800 0.015 0.000 2.132 143 G HA2 -0.185 3.951 3.960 0.293 0.000 0.234 143 G HA3 -0.185 3.951 3.960 0.293 0.000 0.234 143 G C -0.409 174.500 174.900 0.014 0.000 0.989 143 G CA 0.308 45.415 45.100 0.013 0.000 0.676 143 G HN 0.195 nan 8.290 nan 0.000 0.522 144 K N -0.211 120.201 120.400 0.021 0.000 2.372 144 K HA 0.867 5.362 4.320 0.293 0.000 0.251 144 K C 0.098 176.724 176.600 0.042 0.000 1.055 144 K CA -0.101 56.201 56.287 0.025 0.000 0.879 144 K CB 1.375 33.887 32.500 0.019 0.000 1.384 144 K HN 0.769 nan 8.250 nan 0.000 0.465 145 S N -1.747 113.986 115.700 0.055 0.000 2.634 145 S HA 0.685 5.331 4.470 0.293 0.000 0.296 145 S C 0.597 175.249 174.600 0.087 0.000 1.104 145 S CA -0.225 58.021 58.200 0.077 0.000 0.920 145 S CB 1.839 65.090 63.200 0.086 0.000 1.111 145 S HN 0.593 nan 8.310 nan 0.000 0.493 146 A N 0.892 123.769 122.820 0.094 0.000 1.855 146 A HA 0.465 4.961 4.320 0.293 0.000 0.213 146 A C 0.683 178.342 177.584 0.125 0.000 1.195 146 A CA 0.478 52.570 52.037 0.091 0.000 0.610 146 A CB -0.433 18.601 19.000 0.057 0.000 0.837 146 A HN 0.825 nan 8.150 nan 0.000 0.444 147 L N -0.442 120.873 121.223 0.154 0.000 2.445 147 L HA 0.654 5.170 4.340 0.293 0.000 0.262 147 L C -1.794 175.220 176.870 0.240 0.000 0.974 147 L CA -0.493 54.471 54.840 0.206 0.000 0.822 147 L CB 1.955 44.150 42.059 0.226 0.000 1.339 147 L HN 0.383 nan 8.230 nan 0.000 0.409 148 M N 5.930 125.691 119.600 0.270 0.000 2.206 148 M HA 0.410 5.066 4.480 0.293 0.000 0.272 148 M C -1.623 174.854 176.300 0.296 0.000 1.012 148 M CA -0.432 54.997 55.300 0.214 0.000 0.986 148 M CB 2.104 34.786 32.600 0.137 0.000 1.740 148 M HN 0.485 nan 8.290 nan 0.000 0.472 149 F N 0.775 120.771 119.950 0.076 0.000 2.662 149 F HA 0.610 5.313 4.527 0.293 0.000 0.312 149 F C -0.647 175.155 175.800 0.002 0.000 1.113 149 F CA -1.327 56.707 58.000 0.056 0.000 0.951 149 F CB 0.811 39.920 39.000 0.181 0.000 1.344 149 F HN 0.463 nan 8.300 nan 0.000 0.462 150 N N 1.747 120.419 118.700 -0.048 0.000 2.414 150 N HA 0.094 5.010 4.740 0.293 0.000 0.268 150 N C -0.010 175.383 175.510 -0.195 0.000 1.286 150 N CA 0.215 53.094 53.050 -0.285 0.000 0.896 150 N CB 0.376 38.423 38.487 -0.733 0.000 1.093 150 N HN 0.801 nan 8.380 nan 0.000 0.480 151 L N 2.242 123.331 121.223 -0.224 0.000 2.693 151 L HA 0.145 4.660 4.340 0.293 0.000 0.235 151 L C 1.380 178.239 176.870 -0.017 0.000 1.127 151 L CA -0.098 54.654 54.840 -0.147 0.000 0.914 151 L CB 0.086 42.004 42.059 -0.235 0.000 1.193 151 L HN 0.454 nan 8.230 nan 0.000 0.502 152 Q N 0.033 119.819 119.800 -0.023 0.000 2.331 152 Q HA 0.116 4.631 4.340 0.293 0.000 0.203 152 Q C 0.242 176.278 176.000 0.059 0.000 0.944 152 Q CA 0.725 56.533 55.803 0.009 0.000 0.892 152 Q CB 0.391 29.119 28.738 -0.017 0.000 0.983 152 Q HN 0.333 nan 8.270 nan 0.000 0.482 153 E N 1.461 121.737 120.200 0.126 0.000 2.158 153 E HA 0.166 4.691 4.350 0.293 0.000 0.271 153 E C -1.766 175.050 176.600 0.360 0.000 0.911 153 E CA -2.140 54.382 56.400 0.204 0.000 0.767 153 E CB 1.872 31.728 29.700 0.259 0.000 1.120 153 E HN -0.104 nan 8.360 nan 0.000 0.405 154 P HA -0.209 nan 4.420 nan 0.000 0.220 154 P C 1.334 179.032 177.300 0.663 0.000 1.144 154 P CA 1.060 64.433 63.100 0.456 0.000 0.800 154 P CB 0.150 32.105 31.700 0.423 0.000 0.772 155 Y N -0.033 120.521 120.300 0.425 0.000 2.207 155 Y HA -0.185 4.451 4.550 0.143 0.000 0.287 155 Y C 2.000 178.173 175.900 0.455 0.000 1.156 155 Y CA 1.639 60.014 58.100 0.458 0.000 1.182 155 Y CB -0.792 37.716 38.460 0.081 0.000 0.979 155 Y HN -0.238 nan 8.280 nan 0.000 0.521 156 F N -0.607 119.652 119.950 0.514 0.000 2.416 156 F HA -0.069 4.662 4.527 0.339 0.000 0.296 156 F C 2.564 178.649 175.800 0.475 0.000 1.099 156 F CA 1.540 59.825 58.000 0.475 0.000 1.427 156 F CB -0.700 38.648 39.000 0.580 0.000 1.079 156 F HN 0.114 nan 8.300 nan 0.000 0.536 157 T N -3.571 111.365 114.554 0.637 0.000 3.054 157 T HA -0.162 4.364 4.350 0.293 0.000 0.259 157 T C 1.945 176.842 174.700 0.327 0.000 1.092 157 T CA 0.111 62.504 62.100 0.487 0.000 1.121 157 T CB -0.807 68.284 68.868 0.372 0.000 0.912 157 T HN 0.490 nan 8.240 nan 0.000 0.489 158 W N 2.747 124.150 121.300 0.173 0.000 2.342 158 W HA -0.073 4.758 4.660 0.284 0.000 0.297 158 W C -1.614 174.848 176.519 -0.095 0.000 1.213 158 W CA 0.955 58.336 57.345 0.060 0.000 1.251 158 W CB -1.004 28.530 29.460 0.124 0.000 1.136 158 W HN 0.297 nan 8.180 nan 0.000 0.526 159 P HA -0.252 nan 4.420 nan 0.000 0.216 159 P C 2.032 179.183 177.300 -0.248 0.000 1.154 159 P CA 1.956 64.969 63.100 -0.146 0.000 0.865 159 P CB -0.485 31.199 31.700 -0.026 0.000 0.789 160 L N -1.312 119.718 121.223 -0.321 0.000 2.049 160 L HA -0.080 4.435 4.340 0.293 0.000 0.203 160 L C 2.266 178.766 176.870 -0.617 0.000 1.074 160 L CA 1.406 55.847 54.840 -0.665 0.000 0.749 160 L CB -0.634 40.802 42.059 -1.039 0.000 0.907 160 L HN -0.108 nan 8.230 nan 0.000 0.439 161 I N 0.486 120.755 120.570 -0.503 0.000 2.151 161 I HA -0.316 4.030 4.170 0.293 0.000 0.243 161 I C 2.507 178.222 176.117 -0.670 0.000 1.080 161 I CA 1.531 62.529 61.300 -0.504 0.000 1.339 161 I CB -0.426 37.359 38.000 -0.359 0.000 1.039 161 I HN 0.308 nan 8.210 nan 0.000 0.409 162 A N 0.208 122.431 122.820 -0.995 0.000 2.208 162 A HA 0.241 4.737 4.320 0.293 0.000 0.209 162 A C 2.448 179.779 177.584 -0.421 0.000 1.161 162 A CA 0.891 52.376 52.037 -0.919 0.000 0.782 162 A CB -0.455 17.688 19.000 -1.428 0.000 0.816 162 A HN 0.392 nan 8.150 nan 0.000 0.477 163 A N 0.573 123.204 122.820 -0.316 0.000 1.903 163 A HA -0.267 4.228 4.320 0.293 0.000 0.219 163 A C 1.624 179.186 177.584 -0.036 0.000 1.191 163 A CA 2.143 54.112 52.037 -0.113 0.000 0.638 163 A CB -0.548 18.446 19.000 -0.010 0.000 0.823 163 A HN 0.434 nan 8.150 nan 0.000 0.451 164 D N -2.036 118.369 120.400 0.009 0.000 2.538 164 D HA 0.370 5.186 4.640 0.293 0.000 0.234 164 D C 0.846 177.132 176.300 -0.023 0.000 1.191 164 D CA 0.966 54.963 54.000 -0.004 0.000 0.828 164 D CB -0.456 40.356 40.800 0.020 0.000 0.981 164 D HN 0.585 nan 8.370 nan 0.000 0.490 165 G N -1.179 107.604 108.800 -0.028 0.000 2.227 165 G HA2 -0.088 4.048 3.960 0.293 0.000 0.168 165 G HA3 -0.088 4.048 3.960 0.293 0.000 0.168 165 G C 0.665 175.614 174.900 0.081 0.000 1.006 165 G CA -0.302 44.820 45.100 0.036 0.000 0.684 165 G HN 0.571 nan 8.290 nan 0.000 0.489 166 G N -0.025 108.730 108.800 -0.074 0.000 2.503 166 G HA2 0.747 4.882 3.960 0.293 0.000 0.257 166 G HA3 0.747 4.882 3.960 0.293 0.000 0.257 166 G C -0.372 174.608 174.900 0.133 0.000 1.214 166 G CA 0.189 45.200 45.100 -0.148 0.000 0.839 166 G HN 1.505 nan 8.290 nan 0.000 0.559 167 Y N -2.677 117.789 120.300 0.276 0.000 2.677 167 Y HA 0.671 5.394 4.550 0.288 0.000 0.334 167 Y C 0.632 176.759 175.900 0.378 0.000 1.196 167 Y CA -0.777 57.561 58.100 0.397 0.000 1.059 167 Y CB 0.774 39.328 38.460 0.156 0.000 1.315 167 Y HN 0.681 nan 8.280 nan 0.000 0.455 168 A N 1.030 123.973 122.820 0.205 0.000 1.844 168 A HA 0.434 4.930 4.320 0.293 0.000 0.212 168 A C -0.394 176.806 177.584 -0.640 0.000 1.221 168 A CA 1.122 52.805 52.037 -0.589 0.000 0.607 168 A CB -0.235 18.013 19.000 -1.252 0.000 0.878 168 A HN 0.552 nan 8.150 nan 0.000 0.451 169 F N -1.191 118.845 119.950 0.144 0.000 2.569 169 F HA 0.519 5.217 4.527 0.285 0.000 0.312 169 F C -0.151 175.892 175.800 0.405 0.000 1.109 169 F CA -1.142 57.004 58.000 0.243 0.000 0.919 169 F CB 1.767 40.776 39.000 0.015 0.000 1.211 169 F HN -0.064 nan 8.300 nan 0.000 0.446 170 K N 2.531 123.209 120.400 0.464 0.000 2.412 170 K HA 0.227 4.723 4.320 0.293 0.000 0.281 170 K C -1.458 175.260 176.600 0.195 0.000 1.027 170 K CA 0.008 56.326 56.287 0.052 0.000 0.989 170 K CB 0.047 32.544 32.500 -0.005 0.000 0.935 170 K HN 0.507 nan 8.250 nan 0.000 0.475 171 Y N 1.512 121.872 120.300 0.099 0.000 2.376 171 Y HA 0.496 5.225 4.550 0.297 0.000 0.326 171 Y C 0.108 175.956 175.900 -0.086 0.000 0.970 171 Y CA -0.568 57.491 58.100 -0.068 0.000 1.248 171 Y CB 1.407 39.713 38.460 -0.256 0.000 1.117 171 Y HN 0.774 nan 8.280 nan 0.000 0.476 172 E N 1.356 121.580 120.200 0.040 0.000 3.823 172 E HA -0.053 4.473 4.350 0.293 0.000 0.225 172 E C 0.142 176.744 176.600 0.003 0.000 1.257 172 E CA 0.033 56.443 56.400 0.017 0.000 1.684 172 E CB 0.100 29.788 29.700 -0.020 0.000 1.550 172 E HN 0.673 nan 8.360 nan 0.000 0.709 173 N N 1.750 120.449 118.700 -0.002 0.000 3.063 173 N HA -0.069 4.847 4.740 0.293 0.000 0.327 173 N C 0.987 176.481 175.510 -0.027 0.000 1.225 173 N CA 1.241 54.286 53.050 -0.009 0.000 1.184 173 N CB 0.106 38.593 38.487 0.000 0.000 1.438 173 N HN 0.474 nan 8.380 nan 0.000 0.555 174 G N -0.336 108.444 108.800 -0.033 0.000 2.674 174 G HA2 -0.401 3.735 3.960 0.293 0.000 0.236 174 G HA3 -0.401 3.735 3.960 0.293 0.000 0.236 174 G C 0.202 175.039 174.900 -0.105 0.000 1.178 174 G CA 1.194 46.262 45.100 -0.053 0.000 0.721 174 G HN 0.722 nan 8.290 nan 0.000 0.515 175 K N -1.645 118.683 120.400 -0.119 0.000 2.054 175 K HA 0.639 5.134 4.320 0.293 0.000 0.248 175 K C -0.936 175.553 176.600 -0.186 0.000 1.019 175 K CA -1.044 55.111 56.287 -0.220 0.000 0.855 175 K CB 0.648 33.056 32.500 -0.153 0.000 1.473 175 K HN 0.019 nan 8.250 nan 0.000 0.483 176 Y N 1.335 121.651 120.300 0.026 0.000 2.359 176 Y HA 0.104 4.827 4.550 0.288 0.000 0.334 176 Y C 0.021 175.938 175.900 0.030 0.000 1.058 176 Y CA -0.236 57.901 58.100 0.061 0.000 1.244 176 Y CB 0.678 39.133 38.460 -0.009 0.000 1.187 176 Y HN 0.373 nan 8.280 nan 0.000 0.510 177 D N 4.809 125.368 120.400 0.264 0.000 2.393 177 D HA 0.050 4.866 4.640 0.293 0.000 0.232 177 D C 1.033 177.492 176.300 0.265 0.000 1.192 177 D CA -0.204 53.911 54.000 0.192 0.000 0.882 177 D CB 0.444 41.345 40.800 0.168 0.000 1.038 177 D HN 0.674 nan 8.370 nan 0.000 0.499 178 I N 0.699 121.363 120.570 0.158 0.000 3.083 178 I HA -0.054 4.291 4.170 0.293 0.000 0.273 178 I C 1.102 177.400 176.117 0.302 0.000 1.297 178 I CA 0.474 61.886 61.300 0.186 0.000 1.452 178 I CB 0.038 38.029 38.000 -0.014 0.000 1.078 178 I HN -0.024 nan 8.210 nan 0.000 0.484 179 K N 0.714 121.247 120.400 0.222 0.000 2.354 179 K HA 0.126 4.622 4.320 0.293 0.000 0.194 179 K C -0.009 176.701 176.600 0.184 0.000 1.038 179 K CA 0.287 56.681 56.287 0.178 0.000 1.052 179 K CB 0.013 32.585 32.500 0.119 0.000 0.861 179 K HN 0.277 nan 8.250 nan 0.000 0.535 180 D N 1.525 122.068 120.400 0.239 0.000 2.499 180 D HA 0.136 4.952 4.640 0.293 0.000 0.225 180 D C -1.048 175.437 176.300 0.308 0.000 1.124 180 D CA -0.307 53.841 54.000 0.247 0.000 0.938 180 D CB 0.302 41.245 40.800 0.238 0.000 1.014 180 D HN -0.302 nan 8.370 nan 0.000 0.517 181 V N 1.929 121.923 119.914 0.132 0.000 2.581 181 V HA 0.703 4.999 4.120 0.293 0.000 0.303 181 V C 1.068 176.965 176.094 -0.329 0.000 1.041 181 V CA -0.897 61.350 62.300 -0.088 0.000 0.907 181 V CB 2.089 33.825 31.823 -0.145 0.000 0.994 181 V HN 0.558 nan 8.190 nan 0.000 0.442 182 G N 1.917 110.237 108.800 -0.800 0.000 4.829 182 G HA2 0.429 4.565 3.960 0.293 0.000 0.320 182 G HA3 0.429 4.565 3.960 0.293 0.000 0.320 182 G C 0.403 175.108 174.900 -0.326 0.000 1.445 182 G CA 0.347 44.853 45.100 -0.989 0.000 1.151 182 G HN 0.832 nan 8.290 nan 0.000 0.572 183 V N -3.170 116.680 119.914 -0.106 0.000 3.635 183 V HA 0.257 4.553 4.120 0.293 0.000 0.266 183 V C 1.190 177.278 176.094 -0.010 0.000 1.316 183 V CA 0.903 63.242 62.300 0.065 0.000 1.060 183 V CB 0.914 32.789 31.823 0.086 0.000 0.820 183 V HN 0.195 nan 8.190 nan 0.000 0.447 184 D N 1.809 122.179 120.400 -0.050 0.000 2.367 184 D HA 0.083 4.898 4.640 0.293 0.000 0.207 184 D C 0.948 177.226 176.300 -0.036 0.000 1.034 184 D CA 0.225 54.205 54.000 -0.034 0.000 0.861 184 D CB 0.020 40.805 40.800 -0.026 0.000 0.943 184 D HN 0.862 nan 8.370 nan 0.000 0.515 185 N N -0.631 118.033 118.700 -0.060 0.000 2.326 185 N HA 0.092 5.008 4.740 0.293 0.000 0.239 185 N C 1.256 176.750 175.510 -0.026 0.000 1.301 185 N CA 0.135 53.162 53.050 -0.039 0.000 0.909 185 N CB 1.119 39.581 38.487 -0.041 0.000 1.156 185 N HN -0.159 nan 8.380 nan 0.000 0.462 186 A N 0.930 123.743 122.820 -0.011 0.000 1.917 186 A HA -0.145 4.350 4.320 0.293 0.000 0.219 186 A C 2.180 179.763 177.584 -0.001 0.000 1.182 186 A CA 2.079 54.114 52.037 -0.003 0.000 0.633 186 A CB -1.714 17.286 19.000 -0.000 0.000 0.819 186 A HN 0.892 nan 8.150 nan 0.000 0.448 187 G N -0.674 108.119 108.800 -0.011 0.000 2.446 187 G HA2 -0.036 4.100 3.960 0.293 0.000 0.217 187 G HA3 -0.036 4.100 3.960 0.293 0.000 0.217 187 G C 1.778 176.657 174.900 -0.035 0.000 1.168 187 G CA 1.665 46.759 45.100 -0.010 0.000 0.771 187 G HN 0.866 nan 8.290 nan 0.000 0.551 188 A N 0.847 123.614 122.820 -0.088 0.000 1.877 188 A HA 0.002 4.497 4.320 0.293 0.000 0.216 188 A C 2.316 179.855 177.584 -0.075 0.000 1.186 188 A CA 1.943 53.898 52.037 -0.137 0.000 0.620 188 A CB -0.366 18.559 19.000 -0.124 0.000 0.822 188 A HN 0.368 nan 8.150 nan 0.000 0.443 189 K N -0.225 120.156 120.400 -0.031 0.000 2.063 189 K HA -0.130 4.365 4.320 0.293 0.000 0.208 189 K C 2.293 178.905 176.600 0.020 0.000 1.048 189 K CA 1.222 57.505 56.287 -0.006 0.000 0.928 189 K CB -0.362 32.140 32.500 0.004 0.000 0.713 189 K HN 0.457 nan 8.250 nan 0.000 0.442 190 A N 1.335 124.191 122.820 0.060 0.000 1.898 190 A HA -0.072 4.424 4.320 0.293 0.000 0.216 190 A C 2.460 180.139 177.584 0.158 0.000 1.181 190 A CA 1.873 54.014 52.037 0.172 0.000 0.620 190 A CB -1.113 18.024 19.000 0.228 0.000 0.819 190 A HN 0.419 nan 8.150 nan 0.000 0.442 191 G N -0.260 108.532 108.800 -0.012 0.000 2.421 191 G HA2 -0.131 4.004 3.960 0.293 0.000 0.216 191 G HA3 -0.131 4.004 3.960 0.293 0.000 0.216 191 G C 1.466 176.174 174.900 -0.319 0.000 1.171 191 G CA 1.169 46.014 45.100 -0.425 0.000 0.775 191 G HN 0.483 nan 8.290 nan 0.000 0.543 192 L N 0.985 122.109 121.223 -0.165 0.000 2.201 192 L HA 0.056 4.572 4.340 0.293 0.000 0.212 192 L C 2.793 179.628 176.870 -0.058 0.000 1.105 192 L CA 2.200 56.980 54.840 -0.100 0.000 0.775 192 L CB -0.769 41.261 42.059 -0.048 0.000 0.913 192 L HN 0.166 nan 8.230 nan 0.000 0.440 193 T N -0.964 113.578 114.554 -0.020 0.000 2.737 193 T HA -0.184 4.342 4.350 0.293 0.000 0.265 193 T C 1.608 176.319 174.700 0.019 0.000 1.038 193 T CA 1.732 63.842 62.100 0.016 0.000 1.144 193 T CB -0.471 68.434 68.868 0.061 0.000 0.866 193 T HN 0.373 nan 8.240 nan 0.000 0.434 194 F N 1.446 121.322 119.950 -0.123 0.000 2.171 194 F HA -0.046 4.657 4.527 0.292 0.000 0.300 194 F C 1.947 177.658 175.800 -0.148 0.000 1.090 194 F CA 0.726 58.648 58.000 -0.131 0.000 1.293 194 F CB -0.335 38.477 39.000 -0.313 0.000 1.013 194 F HN 0.034 nan 8.300 nan 0.000 0.486 195 L N -0.134 121.055 121.223 -0.056 0.000 1.994 195 L HA -0.162 4.354 4.340 0.293 0.000 0.208 195 L C 2.241 179.070 176.870 -0.069 0.000 1.071 195 L CA 1.735 56.535 54.840 -0.067 0.000 0.745 195 L CB -1.059 40.949 42.059 -0.084 0.000 0.892 195 L HN 0.029 nan 8.230 nan 0.000 0.431 196 V N 0.095 119.969 119.914 -0.065 0.000 2.392 196 V HA -0.296 3.999 4.120 0.293 0.000 0.249 196 V C 2.258 178.305 176.094 -0.078 0.000 1.059 196 V CA 1.959 64.225 62.300 -0.057 0.000 1.051 196 V CB -0.870 30.930 31.823 -0.039 0.000 0.658 196 V HN 0.487 nan 8.190 nan 0.000 0.455 197 D N -0.035 120.294 120.400 -0.118 0.000 2.144 197 D HA -0.105 4.711 4.640 0.293 0.000 0.199 197 D C 2.128 178.346 176.300 -0.137 0.000 0.984 197 D CA 1.035 54.951 54.000 -0.140 0.000 0.834 197 D CB -0.186 40.499 40.800 -0.192 0.000 0.955 197 D HN 0.350 nan 8.370 nan 0.000 0.465 198 L N 0.360 121.489 121.223 -0.156 0.000 2.131 198 L HA -0.123 4.393 4.340 0.293 0.000 0.210 198 L C 2.398 179.264 176.870 -0.005 0.000 1.092 198 L CA 0.653 55.490 54.840 -0.005 0.000 0.759 198 L CB -0.199 41.889 42.059 0.047 0.000 0.903 198 L HN 0.038 nan 8.230 nan 0.000 0.435 199 I N -0.534 120.010 120.570 -0.043 0.000 2.277 199 I HA -0.236 4.110 4.170 0.293 0.000 0.243 199 I C 2.455 178.524 176.117 -0.080 0.000 1.094 199 I CA 1.131 62.399 61.300 -0.052 0.000 1.393 199 I CB -0.232 37.739 38.000 -0.049 0.000 1.078 199 I HN 0.143 nan 8.210 nan 0.000 0.417 200 K N 0.976 121.327 120.400 -0.082 0.000 2.097 200 K HA -0.147 4.349 4.320 0.293 0.000 0.206 200 K C 1.298 177.824 176.600 -0.124 0.000 1.049 200 K CA 1.586 57.822 56.287 -0.085 0.000 0.933 200 K CB -0.341 32.118 32.500 -0.068 0.000 0.717 200 K HN 0.426 nan 8.250 nan 0.000 0.442 201 N N 0.700 119.293 118.700 -0.178 0.000 2.449 201 N HA -0.014 4.902 4.740 0.293 0.000 0.191 201 N C -0.737 174.460 175.510 -0.522 0.000 1.161 201 N CA -0.104 52.759 53.050 -0.312 0.000 0.863 201 N CB 0.386 38.698 38.487 -0.292 0.000 0.980 201 N HN -0.080 nan 8.380 nan 0.000 0.458 202 K N -0.140 120.072 120.400 -0.313 0.000 3.096 202 K HA -0.222 4.273 4.320 0.293 0.000 0.266 202 K C -0.475 175.991 176.600 -0.223 0.000 1.043 202 K CA 0.783 56.935 56.287 -0.225 0.000 0.758 202 K CB -2.566 29.836 32.500 -0.163 0.000 1.260 202 K HN 0.655 nan 8.250 nan 0.000 0.481 203 H N -1.650 117.421 119.070 0.001 0.000 2.648 203 H HA 0.344 5.076 4.556 0.292 0.000 0.265 203 H C 0.740 176.093 175.328 0.042 0.000 0.961 203 H CA 0.276 56.341 56.048 0.029 0.000 1.185 203 H CB 0.483 30.267 29.762 0.037 0.000 1.449 203 H HN 0.127 nan 8.280 nan 0.000 0.523 204 M N -0.070 119.586 119.600 0.092 0.000 2.578 204 M HA 0.205 4.860 4.480 0.293 0.000 0.276 204 M C -1.370 174.921 176.300 -0.015 0.000 1.245 204 M CA -0.840 54.485 55.300 0.042 0.000 0.871 204 M CB 2.743 35.364 32.600 0.035 0.000 1.722 204 M HN -0.032 nan 8.290 nan 0.000 0.473 205 N N 0.458 119.137 118.700 -0.036 0.000 2.372 205 N HA 0.490 5.406 4.740 0.293 0.000 0.285 205 N C 0.185 175.657 175.510 -0.063 0.000 1.008 205 N CA 0.070 53.094 53.050 -0.043 0.000 0.880 205 N CB 2.141 40.609 38.487 -0.031 0.000 1.239 205 N HN 0.832 nan 8.380 nan 0.000 0.484 206 A N 2.892 125.680 122.820 -0.054 0.000 2.084 206 A HA -0.152 4.344 4.320 0.293 0.000 0.221 206 A C 1.060 178.612 177.584 -0.053 0.000 1.161 206 A CA 1.419 53.423 52.037 -0.055 0.000 0.653 206 A CB -0.061 18.916 19.000 -0.038 0.000 0.802 206 A HN 0.737 nan 8.150 nan 0.000 0.457 207 D N -0.628 119.745 120.400 -0.045 0.000 2.354 207 D HA 0.034 4.849 4.640 0.293 0.000 0.209 207 D C 0.210 176.482 176.300 -0.046 0.000 1.015 207 D CA 0.403 54.381 54.000 -0.037 0.000 0.867 207 D CB -0.321 40.465 40.800 -0.025 0.000 0.933 207 D HN 0.240 nan 8.370 nan 0.000 0.520 208 T N 2.596 117.111 114.554 -0.065 0.000 2.908 208 T HA 0.129 4.655 4.350 0.293 0.000 0.301 208 T C 0.256 174.903 174.700 -0.087 0.000 1.019 208 T CA 0.184 62.240 62.100 -0.074 0.000 1.152 208 T CB 0.690 69.499 68.868 -0.098 0.000 0.966 208 T HN 0.235 nan 8.240 nan 0.000 0.540 209 D N 1.126 121.490 120.400 -0.060 0.000 2.727 209 D HA 0.188 5.003 4.640 0.293 0.000 0.264 209 D C 0.932 177.208 176.300 -0.041 0.000 1.101 209 D CA -0.942 53.026 54.000 -0.052 0.000 1.122 209 D CB 0.017 40.810 40.800 -0.011 0.000 1.390 209 D HN 0.325 nan 8.370 nan 0.000 0.606 210 Y N 0.464 120.680 120.300 -0.141 0.000 2.097 210 Y HA -0.195 4.525 4.550 0.282 0.000 0.282 210 Y C 2.456 178.343 175.900 -0.022 0.000 1.152 210 Y CA 2.571 60.603 58.100 -0.113 0.000 1.136 210 Y CB -0.352 38.045 38.460 -0.105 0.000 0.975 210 Y HN 0.317 nan 8.280 nan 0.000 0.498 211 S N 0.240 116.073 115.700 0.222 0.000 2.383 211 S HA -0.164 4.482 4.470 0.293 0.000 0.227 211 S C 2.055 176.688 174.600 0.054 0.000 1.026 211 S CA 1.526 59.818 58.200 0.152 0.000 0.981 211 S CB -0.460 62.815 63.200 0.124 0.000 0.818 211 S HN 0.450 nan 8.310 nan 0.000 0.472 212 I N 1.557 122.144 120.570 0.027 0.000 2.179 212 I HA -0.215 4.130 4.170 0.293 0.000 0.242 212 I C 2.693 178.813 176.117 0.005 0.000 1.088 212 I CA 1.214 62.521 61.300 0.012 0.000 1.357 212 I CB -0.499 37.501 38.000 -0.000 0.000 1.051 212 I HN 0.272 nan 8.210 nan 0.000 0.409 213 A N 0.195 122.999 122.820 -0.026 0.000 1.898 213 A HA -0.241 4.255 4.320 0.293 0.000 0.216 213 A C 2.316 179.902 177.584 0.003 0.000 1.181 213 A CA 1.728 53.760 52.037 -0.009 0.000 0.620 213 A CB -0.592 18.385 19.000 -0.037 0.000 0.819 213 A HN 0.495 nan 8.150 nan 0.000 0.442 214 E N 0.016 120.171 120.200 -0.075 0.000 2.051 214 E HA -0.136 4.390 4.350 0.293 0.000 0.192 214 E C 2.129 178.765 176.600 0.060 0.000 0.991 214 E CA 1.088 57.466 56.400 -0.037 0.000 0.799 214 E CB -0.267 29.385 29.700 -0.080 0.000 0.748 214 E HN 0.513 nan 8.360 nan 0.000 0.449 215 A N 1.218 124.066 122.820 0.048 0.000 1.902 215 A HA -0.111 4.385 4.320 0.293 0.000 0.217 215 A C 2.395 180.007 177.584 0.048 0.000 1.181 215 A CA 1.858 53.924 52.037 0.049 0.000 0.623 215 A CB -0.785 18.238 19.000 0.039 0.000 0.818 215 A HN 0.432 nan 8.150 nan 0.000 0.443 216 A N -1.261 121.595 122.820 0.060 0.000 1.877 216 A HA -0.051 4.444 4.320 0.293 0.000 0.216 216 A C 2.085 179.711 177.584 0.071 0.000 1.186 216 A CA 1.653 53.726 52.037 0.060 0.000 0.620 216 A CB -0.713 18.332 19.000 0.075 0.000 0.822 216 A HN 0.649 nan 8.150 nan 0.000 0.443 217 F N 1.172 121.116 119.950 -0.010 0.000 2.163 217 F HA -0.089 4.620 4.527 0.302 0.000 0.297 217 F C 1.823 177.605 175.800 -0.030 0.000 1.094 217 F CA 1.827 59.818 58.000 -0.015 0.000 1.290 217 F CB -0.354 38.630 39.000 -0.026 0.000 1.017 217 F HN 0.286 nan 8.300 nan 0.000 0.483 218 N N -0.173 118.571 118.700 0.072 0.000 2.571 218 N HA -0.087 4.829 4.740 0.293 0.000 0.189 218 N C 1.092 176.561 175.510 -0.069 0.000 1.154 218 N CA 0.253 53.299 53.050 -0.008 0.000 0.907 218 N CB -0.006 38.517 38.487 0.060 0.000 0.977 218 N HN 0.358 nan 8.380 nan 0.000 0.449 219 K N -0.406 119.943 120.400 -0.084 0.000 2.373 219 K HA 0.117 4.613 4.320 0.293 0.000 0.200 219 K C 0.818 177.351 176.600 -0.113 0.000 1.054 219 K CA 0.154 56.398 56.287 -0.071 0.000 1.065 219 K CB 1.057 33.537 32.500 -0.033 0.000 0.886 219 K HN 0.137 nan 8.250 nan 0.000 0.546 220 G N 2.033 110.712 108.800 -0.203 0.000 2.136 220 G HA2 -0.273 3.863 3.960 0.293 0.000 0.242 220 G HA3 -0.273 3.863 3.960 0.293 0.000 0.242 220 G C 0.449 175.266 174.900 -0.137 0.000 0.989 220 G CA 0.455 45.421 45.100 -0.225 0.000 0.682 220 G HN 0.397 nan 8.290 nan 0.000 0.522 221 E N -0.868 119.278 120.200 -0.090 0.000 2.250 221 E HA 0.104 4.630 4.350 0.293 0.000 0.192 221 E C 1.127 177.727 176.600 -0.000 0.000 0.986 221 E CA 1.009 57.390 56.400 -0.032 0.000 0.849 221 E CB 0.347 30.043 29.700 -0.007 0.000 0.797 221 E HN 0.333 nan 8.360 nan 0.000 0.482 222 T N -1.243 113.322 114.554 0.018 0.000 2.856 222 T HA 0.456 4.981 4.350 0.293 0.000 0.283 222 T C 0.494 175.271 174.700 0.128 0.000 1.008 222 T CA -0.193 61.965 62.100 0.097 0.000 0.997 222 T CB 1.674 70.639 68.868 0.163 0.000 0.992 222 T HN 0.019 nan 8.240 nan 0.000 0.454 223 A N 4.506 127.418 122.820 0.153 0.000 2.066 223 A HA 0.364 4.860 4.320 0.293 0.000 0.218 223 A C 0.798 178.610 177.584 0.381 0.000 1.157 223 A CA 0.865 53.019 52.037 0.195 0.000 0.670 223 A CB -0.241 18.839 19.000 0.133 0.000 0.804 223 A HN 0.762 nan 8.150 nan 0.000 0.453 224 M N -2.580 117.236 119.600 0.360 0.000 2.622 224 M HA 0.503 5.159 4.480 0.293 0.000 0.276 224 M C -0.681 175.707 176.300 0.147 0.000 1.265 224 M CA -0.314 55.143 55.300 0.262 0.000 0.850 224 M CB 2.464 35.126 32.600 0.103 0.000 1.720 224 M HN 0.023 nan 8.290 nan 0.000 0.465 225 T N 0.705 115.190 114.554 -0.115 0.000 2.821 225 T HA 0.753 5.279 4.350 0.293 0.000 0.306 225 T C -2.096 172.525 174.700 -0.133 0.000 1.313 225 T CA -0.550 61.494 62.100 -0.093 0.000 1.012 225 T CB 1.501 70.217 68.868 -0.253 0.000 1.298 225 T HN 0.589 nan 8.240 nan 0.000 0.502 226 I N 3.709 124.269 120.570 -0.016 0.000 2.418 226 I HA 0.551 4.896 4.170 0.293 0.000 0.287 226 I C -0.187 176.013 176.117 0.137 0.000 1.008 226 I CA -0.717 60.549 61.300 -0.057 0.000 1.104 226 I CB 1.610 39.442 38.000 -0.279 0.000 1.264 226 I HN 0.496 nan 8.210 nan 0.000 0.438 227 N N 2.961 121.665 118.700 0.007 0.000 3.106 227 N HA 0.526 5.442 4.740 0.293 0.000 0.253 227 N C -0.875 174.407 175.510 -0.380 0.000 1.506 227 N CA -0.361 52.687 53.050 -0.003 0.000 0.876 227 N CB 2.474 40.934 38.487 -0.044 0.000 1.452 227 N HN 0.634 nan 8.380 nan 0.000 0.542 228 G N 0.009 108.145 108.800 -1.106 0.000 2.552 228 G HA2 0.462 4.598 3.960 0.293 0.000 0.318 228 G HA3 0.462 4.598 3.960 0.293 0.000 0.318 228 G C -1.934 171.947 174.900 -1.699 0.000 1.240 228 G CA -1.069 43.018 45.100 -1.688 0.000 1.002 228 G HN 0.324 nan 8.290 nan 0.000 0.493 229 P HA -0.095 nan 4.420 nan 0.000 0.219 229 P C 1.297 177.869 177.300 -1.212 0.000 1.146 229 P CA 1.375 63.212 63.100 -2.106 0.000 0.808 229 P CB 0.010 30.848 31.700 -1.438 0.000 0.779 230 W N -0.497 120.519 121.300 -0.474 0.000 2.468 230 W HA 0.107 4.869 4.660 0.170 0.000 0.262 230 W C 1.613 178.068 176.519 -0.107 0.000 1.241 230 W CA 0.866 58.074 57.345 -0.229 0.000 1.232 230 W CB -1.669 27.704 29.460 -0.145 0.000 1.124 230 W HN -0.126 nan 8.180 nan 0.000 0.597 231 A N -0.587 121.974 122.820 -0.431 0.000 2.220 231 A HA 0.138 4.633 4.320 0.293 0.000 0.211 231 A C 1.504 179.111 177.584 0.039 0.000 1.176 231 A CA 0.341 52.336 52.037 -0.070 0.000 0.834 231 A CB -1.050 17.878 19.000 -0.121 0.000 0.868 231 A HN 0.329 nan 8.150 nan 0.000 0.488 232 W N 1.724 122.952 121.300 -0.120 0.000 2.321 232 W HA -0.238 4.621 4.660 0.332 0.000 0.306 232 W C 2.780 179.286 176.519 -0.022 0.000 1.217 232 W CA 1.320 58.614 57.345 -0.084 0.000 1.257 232 W CB -1.556 27.922 29.460 0.030 0.000 1.145 232 W HN 0.557 nan 8.180 nan 0.000 0.509 233 S N 1.031 116.876 115.700 0.242 0.000 2.368 233 S HA -0.295 4.351 4.470 0.293 0.000 0.226 233 S C 1.715 176.387 174.600 0.121 0.000 1.044 233 S CA 1.817 60.117 58.200 0.167 0.000 1.062 233 S CB -0.992 62.285 63.200 0.128 0.000 0.931 233 S HN 0.193 nan 8.310 nan 0.000 0.440 234 N N 1.963 120.727 118.700 0.108 0.000 2.166 234 N HA 0.102 5.018 4.740 0.293 0.000 0.186 234 N C 1.735 177.274 175.510 0.049 0.000 1.019 234 N CA 1.482 54.582 53.050 0.084 0.000 0.856 234 N CB -0.603 37.947 38.487 0.104 0.000 0.993 234 N HN 0.578 nan 8.380 nan 0.000 0.426 235 I N 0.737 121.306 120.570 -0.002 0.000 2.315 235 I HA -0.197 4.149 4.170 0.293 0.000 0.248 235 I C 1.333 177.443 176.117 -0.011 0.000 1.117 235 I CA 0.953 62.184 61.300 -0.114 0.000 1.404 235 I CB -0.263 37.409 38.000 -0.547 0.000 1.071 235 I HN -0.011 nan 8.210 nan 0.000 0.419 236 D N 0.827 121.282 120.400 0.092 0.000 2.123 236 D HA -0.152 4.663 4.640 0.293 0.000 0.196 236 D C 2.186 178.547 176.300 0.102 0.000 0.992 236 D CA 1.658 55.762 54.000 0.172 0.000 0.833 236 D CB -0.430 40.472 40.800 0.170 0.000 0.954 236 D HN 0.256 nan 8.370 nan 0.000 0.455 237 T N 0.318 114.917 114.554 0.076 0.000 2.867 237 T HA -0.116 4.409 4.350 0.293 0.000 0.268 237 T C 2.042 176.767 174.700 0.042 0.000 1.057 237 T CA 1.477 63.610 62.100 0.055 0.000 1.136 237 T CB -0.185 68.714 68.868 0.052 0.000 0.874 237 T HN 0.227 nan 8.240 nan 0.000 0.466 238 S N 0.662 116.385 115.700 0.037 0.000 2.481 238 S HA 0.009 4.655 4.470 0.293 0.000 0.231 238 S C 1.054 175.663 174.600 0.014 0.000 0.996 238 S CA 0.402 58.613 58.200 0.018 0.000 0.942 238 S CB -0.188 63.015 63.200 0.005 0.000 0.768 238 S HN 0.250 nan 8.310 nan 0.000 0.520 239 K N 0.028 120.451 120.400 0.038 0.000 3.407 239 K HA -0.118 4.377 4.320 0.293 0.000 0.312 239 K C 0.301 176.918 176.600 0.029 0.000 1.302 239 K CA 0.943 57.253 56.287 0.037 0.000 0.931 239 K CB -2.966 29.543 32.500 0.015 0.000 1.257 239 K HN 0.828 nan 8.250 nan 0.000 0.454 240 V N 0.180 120.108 119.914 0.024 0.000 2.655 240 V HA 0.215 4.510 4.120 0.293 0.000 0.300 240 V C 0.784 176.930 176.094 0.088 0.000 1.044 240 V CA -0.552 61.738 62.300 -0.016 0.000 1.095 240 V CB 1.166 32.902 31.823 -0.145 0.000 0.952 240 V HN 0.245 nan 8.190 nan 0.000 0.485 241 N N 4.507 123.212 118.700 0.008 0.000 2.466 241 N HA 0.243 5.158 4.740 0.293 0.000 0.263 241 N C -0.720 174.780 175.510 -0.017 0.000 1.178 241 N CA -0.283 52.755 53.050 -0.021 0.000 0.983 241 N CB -0.375 38.075 38.487 -0.061 0.000 1.331 241 N HN 0.857 nan 8.380 nan 0.000 0.500 242 Y N 0.557 120.768 120.300 -0.148 0.000 2.567 242 Y HA 0.904 5.628 4.550 0.290 0.000 0.333 242 Y C 0.291 175.961 175.900 -0.383 0.000 1.106 242 Y CA -1.506 56.475 58.100 -0.199 0.000 1.157 242 Y CB 0.868 39.356 38.460 0.047 0.000 1.277 242 Y HN 0.237 nan 8.280 nan 0.000 0.490 243 G N 0.398 108.825 108.800 -0.622 0.000 2.574 243 G HA2 0.610 4.745 3.960 0.293 0.000 0.299 243 G HA3 0.610 4.745 3.960 0.293 0.000 0.299 243 G C -2.166 172.588 174.900 -0.242 0.000 1.298 243 G CA -1.144 43.562 45.100 -0.656 0.000 0.952 243 G HN 0.690 nan 8.290 nan 0.000 0.477 244 V N 0.101 119.960 119.914 -0.091 0.000 2.540 244 V HA 0.818 5.114 4.120 0.293 0.000 0.302 244 V C 0.147 176.293 176.094 0.086 0.000 1.035 244 V CA -0.467 61.849 62.300 0.026 0.000 0.873 244 V CB 1.536 33.303 31.823 -0.095 0.000 0.992 244 V HN 0.971 nan 8.190 nan 0.000 0.428 245 T N 2.270 116.884 114.554 0.100 0.000 2.754 245 T HA 0.505 5.030 4.350 0.293 0.000 0.296 245 T C -0.931 173.756 174.700 -0.022 0.000 1.205 245 T CA -0.299 61.818 62.100 0.028 0.000 1.009 245 T CB 1.962 70.823 68.868 -0.012 0.000 1.368 245 T HN 0.586 nan 8.240 nan 0.000 0.509 246 V N 3.070 122.953 119.914 -0.052 0.000 2.763 246 V HA 0.341 4.637 4.120 0.293 0.000 0.306 246 V C 0.229 176.264 176.094 -0.099 0.000 1.059 246 V CA 0.057 62.317 62.300 -0.065 0.000 1.138 246 V CB -0.064 31.718 31.823 -0.069 0.000 0.940 246 V HN 0.722 nan 8.190 nan 0.000 0.489 247 L N 7.806 128.974 121.223 -0.091 0.000 2.467 247 L HA 0.283 4.799 4.340 0.293 0.000 0.270 247 L C -1.957 174.820 176.870 -0.156 0.000 1.205 247 L CA -1.364 53.398 54.840 -0.129 0.000 0.828 247 L CB 0.198 42.225 42.059 -0.052 0.000 1.101 247 L HN 0.555 nan 8.230 nan 0.000 0.479 248 P HA 0.049 nan 4.420 nan 0.000 0.269 248 P C -0.579 176.700 177.300 -0.035 0.000 1.215 248 P CA -0.328 62.577 63.100 -0.325 0.000 0.780 248 P CB 0.494 31.726 31.700 -0.780 0.000 0.898 249 T N -0.863 113.710 114.554 0.032 0.000 2.874 249 T HA 0.573 5.098 4.350 0.293 0.000 0.281 249 T C -0.802 174.076 174.700 0.297 0.000 0.994 249 T CA -0.395 61.783 62.100 0.130 0.000 1.015 249 T CB 0.356 69.237 68.868 0.023 0.000 1.028 249 T HN 0.196 nan 8.240 nan 0.000 0.523 250 F N 1.106 121.078 119.950 0.036 0.000 2.539 250 F HA 0.513 5.216 4.527 0.293 0.000 0.318 250 F C 0.552 176.281 175.800 -0.118 0.000 1.135 250 F CA -1.351 56.597 58.000 -0.087 0.000 0.915 250 F CB 1.390 40.245 39.000 -0.243 0.000 1.176 250 F HN 0.907 nan 8.300 nan 0.000 0.440 251 K N 4.354 124.264 120.400 -0.816 0.000 3.069 251 K HA -0.205 4.291 4.320 0.293 0.000 0.267 251 K C 0.910 177.327 176.600 -0.304 0.000 1.082 251 K CA 0.977 56.875 56.287 -0.647 0.000 0.782 251 K CB -1.489 30.539 32.500 -0.787 0.000 1.230 251 K HN 1.522 nan 8.250 nan 0.000 0.488 252 G N -0.621 108.061 108.800 -0.195 0.000 2.184 252 G HA2 -0.309 3.826 3.960 0.293 0.000 0.264 252 G HA3 -0.309 3.826 3.960 0.293 0.000 0.264 252 G C -0.139 174.713 174.900 -0.081 0.000 0.975 252 G CA 0.730 45.762 45.100 -0.113 0.000 0.642 252 G HN 0.305 nan 8.290 nan 0.000 0.536 253 Q N 0.729 120.481 119.800 -0.079 0.000 2.235 253 Q HA 0.479 4.995 4.340 0.293 0.000 0.256 253 Q C -2.369 173.633 176.000 0.004 0.000 0.951 253 Q CA -2.030 53.748 55.803 -0.042 0.000 0.890 253 Q CB 2.216 30.925 28.738 -0.048 0.000 1.279 253 Q HN 0.322 nan 8.270 nan 0.000 0.444 254 P HA 0.064 nan 4.420 nan 0.000 0.271 254 P C -0.440 176.871 177.300 0.019 0.000 1.218 254 P CA -0.106 62.998 63.100 0.007 0.000 0.780 254 P CB 0.746 32.434 31.700 -0.021 0.000 0.901 255 S N 1.772 117.506 115.700 0.055 0.000 2.572 255 S HA 0.095 4.741 4.470 0.293 0.000 0.279 255 S C 0.461 175.039 174.600 -0.036 0.000 1.341 255 S CA -0.095 58.130 58.200 0.042 0.000 1.043 255 S CB -0.018 63.273 63.200 0.151 0.000 0.887 255 S HN 0.315 nan 8.310 nan 0.000 0.516 256 K N 3.196 123.531 120.400 -0.108 0.000 2.499 256 K HA 0.273 4.769 4.320 0.293 0.000 0.215 256 K C -2.541 173.977 176.600 -0.138 0.000 1.041 256 K CA -1.760 54.460 56.287 -0.112 0.000 1.031 256 K CB 1.047 33.475 32.500 -0.120 0.000 1.479 256 K HN 0.416 nan 8.250 nan 0.000 0.518 257 P HA 0.074 nan 4.420 nan 0.000 0.274 257 P C -0.456 176.816 177.300 -0.046 0.000 1.231 257 P CA -0.348 62.691 63.100 -0.103 0.000 0.790 257 P CB 0.637 32.289 31.700 -0.079 0.000 0.951 258 F N 0.606 120.586 119.950 0.050 0.000 2.450 258 F HA 0.152 4.831 4.527 0.253 0.000 0.339 258 F C 0.887 176.797 175.800 0.183 0.000 1.146 258 F CA 0.208 58.301 58.000 0.155 0.000 1.267 258 F CB 0.392 39.526 39.000 0.223 0.000 1.178 258 F HN -0.002 nan 8.300 nan 0.000 0.585 259 V N 1.369 121.582 119.914 0.499 0.000 2.495 259 V HA 0.692 4.988 4.120 0.293 0.000 0.298 259 V C 0.148 176.513 176.094 0.452 0.000 1.031 259 V CA -0.825 61.714 62.300 0.398 0.000 0.871 259 V CB 1.539 33.565 31.823 0.338 0.000 0.988 259 V HN 0.872 nan 8.190 nan 0.000 0.432 260 G N 3.012 112.036 108.800 0.372 0.000 2.478 260 G HA2 0.586 4.721 3.960 0.293 0.000 0.317 260 G HA3 0.586 4.721 3.960 0.293 0.000 0.317 260 G C -1.112 173.939 174.900 0.251 0.000 1.259 260 G CA -0.418 44.873 45.100 0.319 0.000 0.933 260 G HN 0.531 nan 8.290 nan 0.000 0.478 261 V N 4.136 124.277 119.914 0.378 0.000 2.311 261 V HA 0.207 4.503 4.120 0.293 0.000 0.275 261 V C 0.199 176.321 176.094 0.046 0.000 1.022 261 V CA -0.806 61.567 62.300 0.122 0.000 0.830 261 V CB 1.113 32.901 31.823 -0.059 0.000 1.012 261 V HN 0.725 nan 8.190 nan 0.000 0.452 262 L N 6.131 127.347 121.223 -0.012 0.000 2.534 262 L HA 0.319 4.835 4.340 0.293 0.000 0.271 262 L C 0.362 177.225 176.870 -0.011 0.000 1.178 262 L CA 1.327 56.138 54.840 -0.049 0.000 0.907 262 L CB 0.370 42.431 42.059 0.002 0.000 1.164 262 L HN 0.709 nan 8.230 nan 0.000 0.482 263 S N 3.396 119.050 115.700 -0.076 0.000 2.634 263 S HA 0.900 5.546 4.470 0.293 0.000 0.296 263 S C -0.707 173.916 174.600 0.040 0.000 1.104 263 S CA -0.371 57.831 58.200 0.003 0.000 0.920 263 S CB 1.837 65.065 63.200 0.047 0.000 1.111 263 S HN 0.897 nan 8.310 nan 0.000 0.493 264 A N 1.109 123.926 122.820 -0.004 0.000 2.285 264 A HA 0.757 5.252 4.320 0.293 0.000 0.310 264 A C 0.184 177.798 177.584 0.050 0.000 1.266 264 A CA -0.579 51.266 52.037 -0.320 0.000 0.832 264 A CB 0.279 18.833 19.000 -0.743 0.000 1.163 264 A HN 0.888 nan 8.150 nan 0.000 0.499 265 G N 1.169 109.960 108.800 -0.015 0.000 2.417 265 G HA2 0.597 4.733 3.960 0.293 0.000 0.334 265 G HA3 0.597 4.733 3.960 0.293 0.000 0.334 265 G C -0.578 174.236 174.900 -0.143 0.000 1.150 265 G CA -0.646 44.341 45.100 -0.188 0.000 0.923 265 G HN 0.670 nan 8.290 nan 0.000 0.485 266 I N 1.577 122.101 120.570 -0.075 0.000 2.354 266 I HA 0.138 4.484 4.170 0.293 0.000 0.292 266 I C 0.059 176.154 176.117 -0.037 0.000 0.989 266 I CA -0.953 60.326 61.300 -0.034 0.000 1.188 266 I CB 1.605 39.617 38.000 0.020 0.000 1.342 266 I HN 0.349 nan 8.210 nan 0.000 0.457 267 N N 4.455 123.147 118.700 -0.014 0.000 2.411 267 N HA -0.002 4.914 4.740 0.293 0.000 0.261 267 N C 0.897 176.386 175.510 -0.035 0.000 1.248 267 N CA 0.278 53.336 53.050 0.012 0.000 0.885 267 N CB 1.483 39.955 38.487 -0.025 0.000 1.062 267 N HN 0.812 nan 8.380 nan 0.000 0.471 268 A N 3.877 126.670 122.820 -0.045 0.000 2.076 268 A HA -0.093 4.403 4.320 0.293 0.000 0.220 268 A C 1.736 179.281 177.584 -0.064 0.000 1.160 268 A CA 1.816 53.822 52.037 -0.052 0.000 0.653 268 A CB -0.279 18.686 19.000 -0.057 0.000 0.801 268 A HN 0.740 nan 8.150 nan 0.000 0.455 269 A N -0.827 121.940 122.820 -0.089 0.000 2.275 269 A HA 0.402 4.897 4.320 0.293 0.000 0.212 269 A C 1.196 178.732 177.584 -0.081 0.000 1.201 269 A CA 0.610 52.592 52.037 -0.092 0.000 0.843 269 A CB -0.395 18.530 19.000 -0.125 0.000 0.873 269 A HN 0.408 nan 8.150 nan 0.000 0.492 270 S N 1.342 117.000 115.700 -0.071 0.000 2.531 270 S HA 0.316 4.962 4.470 0.293 0.000 0.279 270 S C -1.414 173.160 174.600 -0.045 0.000 1.305 270 S CA -0.999 57.164 58.200 -0.063 0.000 1.058 270 S CB 0.818 63.983 63.200 -0.057 0.000 0.899 270 S HN 0.314 nan 8.310 nan 0.000 0.493 271 P HA 0.187 nan 4.420 nan 0.000 0.262 271 P C -0.451 176.837 177.300 -0.019 0.000 1.304 271 P CA 0.047 63.130 63.100 -0.029 0.000 0.859 271 P CB 0.038 31.720 31.700 -0.031 0.000 1.310 272 N N 0.469 119.156 118.700 -0.021 0.000 2.480 272 N HA 0.124 5.040 4.740 0.293 0.000 0.281 272 N C 0.958 176.467 175.510 -0.002 0.000 1.381 272 N CA -0.260 52.785 53.050 -0.009 0.000 0.903 272 N CB 0.582 39.058 38.487 -0.018 0.000 1.274 272 N HN 0.175 nan 8.380 nan 0.000 0.505 273 K N 0.927 121.328 120.400 0.000 0.000 2.103 273 K HA -0.148 4.348 4.320 0.293 0.000 0.207 273 K C 1.081 177.698 176.600 0.029 0.000 1.048 273 K CA 1.373 57.667 56.287 0.012 0.000 0.930 273 K CB 0.252 32.759 32.500 0.011 0.000 0.716 273 K HN 0.118 nan 8.250 nan 0.000 0.444 274 E N 1.047 121.266 120.200 0.033 0.000 2.106 274 E HA -0.100 4.426 4.350 0.293 0.000 0.192 274 E C 1.935 178.577 176.600 0.071 0.000 0.984 274 E CA 0.769 57.197 56.400 0.048 0.000 0.806 274 E CB -0.147 29.580 29.700 0.044 0.000 0.750 274 E HN 0.182 nan 8.360 nan 0.000 0.458 275 L N 0.233 121.501 121.223 0.075 0.000 2.046 275 L HA -0.181 4.335 4.340 0.293 0.000 0.208 275 L C 2.396 179.297 176.870 0.052 0.000 1.077 275 L CA 1.122 56.038 54.840 0.128 0.000 0.747 275 L CB -0.532 41.596 42.059 0.115 0.000 0.896 275 L HN 0.179 nan 8.230 nan 0.000 0.432 276 A N 0.243 123.065 122.820 0.002 0.000 1.883 276 A HA -0.280 4.216 4.320 0.293 0.000 0.217 276 A C 2.388 179.968 177.584 -0.007 0.000 1.186 276 A CA 2.146 54.171 52.037 -0.020 0.000 0.624 276 A CB -0.500 18.497 19.000 -0.006 0.000 0.822 276 A HN 0.359 nan 8.150 nan 0.000 0.444 277 K N -0.388 120.018 120.400 0.010 0.000 2.032 277 K HA -0.255 4.241 4.320 0.293 0.000 0.209 277 K C 2.048 178.610 176.600 -0.063 0.000 1.048 277 K CA 1.937 58.205 56.287 -0.032 0.000 0.927 277 K CB -0.194 32.332 32.500 0.042 0.000 0.712 277 K HN 0.379 nan 8.250 nan 0.000 0.441 278 E N 0.270 120.503 120.200 0.056 0.000 2.058 278 E HA -0.221 4.304 4.350 0.293 0.000 0.194 278 E C 1.733 178.451 176.600 0.196 0.000 0.997 278 E CA 1.624 58.125 56.400 0.167 0.000 0.801 278 E CB -0.452 29.428 29.700 0.300 0.000 0.746 278 E HN 0.417 nan 8.360 nan 0.000 0.450 279 F N 0.355 120.195 119.950 -0.183 0.000 2.113 279 F HA -0.066 4.635 4.527 0.291 0.000 0.297 279 F C 1.879 177.581 175.800 -0.164 0.000 1.103 279 F CA 1.468 59.196 58.000 -0.453 0.000 1.248 279 F CB -0.276 38.160 39.000 -0.939 0.000 0.999 279 F HN 0.047 nan 8.300 nan 0.000 0.475 280 L N -0.083 121.009 121.223 -0.217 0.000 2.027 280 L HA -0.182 4.334 4.340 0.293 0.000 0.206 280 L C 2.480 179.115 176.870 -0.391 0.000 1.074 280 L CA 1.752 56.366 54.840 -0.376 0.000 0.745 280 L CB -0.766 40.970 42.059 -0.538 0.000 0.898 280 L HN 0.169 nan 8.230 nan 0.000 0.433 281 E N -0.002 119.934 120.200 -0.441 0.000 2.046 281 E HA -0.127 4.399 4.350 0.293 0.000 0.190 281 E C 1.364 177.962 176.600 -0.003 0.000 0.982 281 E CA 0.992 57.166 56.400 -0.377 0.000 0.800 281 E CB 0.081 29.385 29.700 -0.660 0.000 0.756 281 E HN 0.479 nan 8.360 nan 0.000 0.449 282 N N -0.974 117.746 118.700 0.034 0.000 2.236 282 N HA 0.028 4.944 4.740 0.293 0.000 0.196 282 N C 0.339 175.805 175.510 -0.074 0.000 1.114 282 N CA 0.440 53.526 53.050 0.060 0.000 0.859 282 N CB 0.594 39.142 38.487 0.102 0.000 0.982 282 N HN 0.200 nan 8.380 nan 0.000 0.493 283 Y N -0.449 119.760 120.300 -0.151 0.000 2.846 283 Y HA 0.202 4.927 4.550 0.291 0.000 0.258 283 Y C 1.751 177.464 175.900 -0.312 0.000 1.077 283 Y CA -0.297 57.680 58.100 -0.204 0.000 1.270 283 Y CB -0.202 38.119 38.460 -0.232 0.000 1.476 283 Y HN -0.133 nan 8.280 nan 0.000 0.460 284 L N 0.271 121.290 121.223 -0.341 0.000 2.049 284 L HA 0.095 4.611 4.340 0.293 0.000 0.203 284 L C 0.805 177.619 176.870 -0.093 0.000 1.074 284 L CA 1.748 56.429 54.840 -0.264 0.000 0.749 284 L CB -0.578 41.297 42.059 -0.308 0.000 0.907 284 L HN 0.107 nan 8.230 nan 0.000 0.439 285 L N 1.509 122.715 121.223 -0.029 0.000 2.650 285 L HA 0.160 4.675 4.340 0.293 0.000 0.239 285 L C -0.195 176.705 176.870 0.049 0.000 1.412 285 L CA -0.056 54.828 54.840 0.073 0.000 1.219 285 L CB -1.454 40.760 42.059 0.258 0.000 1.534 285 L HN 0.427 nan 8.230 nan 0.000 0.430 286 T N -6.331 108.200 114.554 -0.038 0.000 2.883 286 T HA 0.269 4.795 4.350 0.293 0.000 0.296 286 T C 0.562 175.170 174.700 -0.153 0.000 1.117 286 T CA -0.897 61.161 62.100 -0.069 0.000 1.006 286 T CB 1.973 70.787 68.868 -0.090 0.000 1.191 286 T HN -0.028 nan 8.240 nan 0.000 0.508 287 D N 0.615 120.922 120.400 -0.155 0.000 2.149 287 D HA -0.083 4.732 4.640 0.293 0.000 0.198 287 D C 1.643 177.710 176.300 -0.389 0.000 0.990 287 D CA 1.418 55.240 54.000 -0.297 0.000 0.839 287 D CB 0.028 40.762 40.800 -0.110 0.000 0.948 287 D HN 0.667 nan 8.370 nan 0.000 0.460 288 E N 0.305 120.376 120.200 -0.215 0.000 2.072 288 E HA -0.022 4.504 4.350 0.293 0.000 0.191 288 E C 2.189 178.690 176.600 -0.166 0.000 0.985 288 E CA 1.079 57.379 56.400 -0.166 0.000 0.801 288 E CB -0.754 28.887 29.700 -0.100 0.000 0.750 288 E HN 0.304 nan 8.360 nan 0.000 0.452 289 G N 0.885 109.592 108.800 -0.156 0.000 2.453 289 G HA2 -0.230 3.906 3.960 0.293 0.000 0.215 289 G HA3 -0.230 3.906 3.960 0.293 0.000 0.215 289 G C 1.539 176.358 174.900 -0.135 0.000 1.201 289 G CA 0.736 45.766 45.100 -0.117 0.000 0.784 289 G HN 0.168 nan 8.290 nan 0.000 0.545 290 L N 0.349 121.447 121.223 -0.209 0.000 2.083 290 L HA -0.074 4.442 4.340 0.293 0.000 0.209 290 L C 2.775 179.521 176.870 -0.207 0.000 1.083 290 L CA 1.453 56.190 54.840 -0.171 0.000 0.752 290 L CB -0.383 41.586 42.059 -0.149 0.000 0.899 290 L HN 0.280 nan 8.230 nan 0.000 0.433 291 E N 0.923 120.854 120.200 -0.447 0.000 2.085 291 E HA -0.228 4.298 4.350 0.293 0.000 0.194 291 E C 2.124 178.697 176.600 -0.045 0.000 0.994 291 E CA 1.728 58.000 56.400 -0.212 0.000 0.801 291 E CB -0.136 29.427 29.700 -0.229 0.000 0.743 291 E HN 0.360 nan 8.360 nan 0.000 0.453 292 A N -0.013 122.770 122.820 -0.062 0.000 1.933 292 A HA -0.126 4.370 4.320 0.293 0.000 0.218 292 A C 2.511 180.091 177.584 -0.006 0.000 1.175 292 A CA 1.707 53.734 52.037 -0.017 0.000 0.628 292 A CB -0.659 18.339 19.000 -0.004 0.000 0.814 292 A HN 0.210 nan 8.150 nan 0.000 0.444 293 V N 0.392 120.301 119.914 -0.008 0.000 2.323 293 V HA -0.203 4.093 4.120 0.293 0.000 0.244 293 V C 2.366 178.467 176.094 0.011 0.000 1.041 293 V CA 2.142 64.438 62.300 -0.008 0.000 1.025 293 V CB -1.049 30.770 31.823 -0.006 0.000 0.656 293 V HN 0.719 nan 8.190 nan 0.000 0.451 294 N N 0.415 119.151 118.700 0.061 0.000 2.149 294 N HA -0.191 4.725 4.740 0.293 0.000 0.188 294 N C 1.751 177.304 175.510 0.071 0.000 1.019 294 N CA 1.431 54.543 53.050 0.103 0.000 0.857 294 N CB -0.157 38.467 38.487 0.227 0.000 0.997 294 N HN 0.431 nan 8.380 nan 0.000 0.426 295 K N -0.432 120.000 120.400 0.055 0.000 2.211 295 K HA -0.116 4.380 4.320 0.293 0.000 0.203 295 K C 1.232 177.835 176.600 0.005 0.000 1.050 295 K CA 1.113 57.422 56.287 0.036 0.000 0.945 295 K CB -0.056 32.462 32.500 0.030 0.000 0.732 295 K HN 0.281 nan 8.250 nan 0.000 0.451 296 D N 0.772 121.159 120.400 -0.022 0.000 2.106 296 D HA -0.028 4.787 4.640 0.293 0.000 0.203 296 D C -0.152 176.104 176.300 -0.073 0.000 0.977 296 D CA 1.280 55.238 54.000 -0.071 0.000 0.844 296 D CB 0.424 41.153 40.800 -0.118 0.000 1.002 296 D HN -0.096 nan 8.370 nan 0.000 0.461 297 K N -0.101 120.264 120.400 -0.059 0.000 2.565 297 K HA 0.381 4.877 4.320 0.293 0.000 0.249 297 K C -2.699 173.903 176.600 0.003 0.000 0.958 297 K CA -1.837 54.425 56.287 -0.040 0.000 0.806 297 K CB 2.851 35.301 32.500 -0.084 0.000 1.194 297 K HN -0.087 nan 8.250 nan 0.000 0.434 298 P HA -0.048 nan 4.420 nan 0.000 0.263 298 P C 0.052 177.380 177.300 0.046 0.000 1.175 298 P CA 0.237 63.377 63.100 0.067 0.000 0.761 298 P CB 0.568 32.330 31.700 0.104 0.000 0.794 299 L N 1.638 122.900 121.223 0.066 0.000 2.554 299 L HA 0.209 4.725 4.340 0.293 0.000 0.225 299 L C 1.575 178.464 176.870 0.031 0.000 1.104 299 L CA 0.805 55.677 54.840 0.053 0.000 0.866 299 L CB -0.657 41.459 42.059 0.095 0.000 1.047 299 L HN 0.756 nan 8.230 nan 0.000 0.468 300 G N 0.443 109.267 108.800 0.039 0.000 2.509 300 G HA2 -0.260 3.876 3.960 0.293 0.000 0.256 300 G HA3 -0.260 3.876 3.960 0.293 0.000 0.256 300 G C 0.013 174.951 174.900 0.063 0.000 1.152 300 G CA -0.233 44.877 45.100 0.016 0.000 0.951 300 G HN 0.456 nan 8.290 nan 0.000 0.559 301 A N -0.268 122.585 122.820 0.054 0.000 2.322 301 A HA 0.848 5.344 4.320 0.293 0.000 0.269 301 A C 0.657 178.282 177.584 0.068 0.000 1.094 301 A CA 0.668 52.739 52.037 0.057 0.000 0.807 301 A CB 0.894 19.927 19.000 0.056 0.000 1.047 301 A HN 2.340 nan 8.150 nan 0.000 0.487 302 V N -2.125 117.843 119.914 0.089 0.000 3.046 302 V HA 0.805 5.100 4.120 0.293 0.000 0.316 302 V C 0.796 176.989 176.094 0.165 0.000 1.104 302 V CA -0.088 62.288 62.300 0.126 0.000 1.006 302 V CB 1.178 33.114 31.823 0.189 0.000 1.058 302 V HN 1.380 nan 8.190 nan 0.000 0.440 303 A N 1.693 124.576 122.820 0.105 0.000 2.016 303 A HA 0.256 4.751 4.320 0.293 0.000 0.217 303 A C 1.085 178.706 177.584 0.061 0.000 1.162 303 A CA 0.668 52.752 52.037 0.078 0.000 0.662 303 A CB -0.428 18.486 19.000 -0.144 0.000 0.812 303 A HN 1.009 nan 8.150 nan 0.000 0.450 304 L N 1.111 122.363 121.223 0.049 0.000 2.456 304 L HA 0.157 4.673 4.340 0.293 0.000 0.277 304 L C 1.077 177.924 176.870 -0.038 0.000 1.124 304 L CA 0.219 55.042 54.840 -0.028 0.000 0.880 304 L CB 0.203 42.291 42.059 0.049 0.000 1.192 304 L HN 0.283 nan 8.230 nan 0.000 0.463 305 K N 1.754 121.970 120.400 -0.306 0.000 2.001 305 K HA -0.226 4.269 4.320 0.293 0.000 0.214 305 K C 2.050 178.618 176.600 -0.052 0.000 1.050 305 K CA 2.017 58.081 56.287 -0.372 0.000 0.934 305 K CB -0.306 31.893 32.500 -0.503 0.000 0.718 305 K HN 0.909 nan 8.250 nan 0.000 0.443 306 S N 0.557 116.237 115.700 -0.032 0.000 2.365 306 S HA -0.262 4.383 4.470 0.293 0.000 0.225 306 S C 2.117 176.799 174.600 0.138 0.000 1.039 306 S CA 1.439 59.664 58.200 0.041 0.000 1.033 306 S CB -0.742 62.474 63.200 0.027 0.000 0.887 306 S HN 0.363 nan 8.310 nan 0.000 0.447 307 Y N 2.507 122.811 120.300 0.006 0.000 2.263 307 Y HA 0.102 4.826 4.550 0.291 0.000 0.292 307 Y C 2.524 178.463 175.900 0.066 0.000 1.130 307 Y CA 1.411 59.530 58.100 0.032 0.000 1.179 307 Y CB -0.781 37.696 38.460 0.029 0.000 0.998 307 Y HN 0.387 nan 8.280 nan 0.000 0.532 308 E N 0.745 120.984 120.200 0.066 0.000 2.110 308 E HA -0.207 4.319 4.350 0.293 0.000 0.193 308 E C 1.819 178.432 176.600 0.022 0.000 0.988 308 E CA 1.951 58.373 56.400 0.037 0.000 0.804 308 E CB -0.245 29.625 29.700 0.284 0.000 0.745 308 E HN 0.622 nan 8.360 nan 0.000 0.458 309 E N 0.076 120.319 120.200 0.072 0.000 2.153 309 E HA -0.195 4.330 4.350 0.293 0.000 0.194 309 E C 2.047 178.649 176.600 0.004 0.000 0.988 309 E CA 1.267 57.700 56.400 0.055 0.000 0.811 309 E CB -0.083 29.655 29.700 0.064 0.000 0.746 309 E HN 0.443 nan 8.360 nan 0.000 0.466 310 E N 0.507 120.693 120.200 -0.025 0.000 2.076 310 E HA -0.085 4.441 4.350 0.293 0.000 0.190 310 E C 2.176 178.707 176.600 -0.115 0.000 0.979 310 E CA 0.496 56.872 56.400 -0.041 0.000 0.807 310 E CB 0.046 29.757 29.700 0.018 0.000 0.761 310 E HN 0.218 nan 8.360 nan 0.000 0.454 311 L N 0.658 121.734 121.223 -0.244 0.000 2.131 311 L HA -0.114 4.401 4.340 0.293 0.000 0.210 311 L C 2.377 179.188 176.870 -0.099 0.000 1.092 311 L CA 0.703 55.408 54.840 -0.225 0.000 0.759 311 L CB -0.426 41.437 42.059 -0.326 0.000 0.903 311 L HN 0.123 nan 8.230 nan 0.000 0.435 312 A N -0.277 122.504 122.820 -0.065 0.000 2.259 312 A HA -0.199 4.297 4.320 0.293 0.000 0.212 312 A C 2.109 179.670 177.584 -0.038 0.000 1.178 312 A CA 1.128 53.145 52.037 -0.034 0.000 0.734 312 A CB -0.399 18.595 19.000 -0.010 0.000 0.774 312 A HN 0.198 nan 8.150 nan 0.000 0.481 313 K N 0.583 120.955 120.400 -0.046 0.000 2.365 313 K HA -0.079 4.416 4.320 0.293 0.000 0.199 313 K C 0.159 176.725 176.600 -0.057 0.000 1.045 313 K CA 0.704 56.966 56.287 -0.042 0.000 0.962 313 K CB 0.050 32.528 32.500 -0.036 0.000 0.759 313 K HN 0.418 nan 8.250 nan 0.000 0.469 314 D N 0.148 120.509 120.400 -0.065 0.000 2.359 314 D HA 0.076 4.892 4.640 0.293 0.000 0.230 314 D C -1.782 174.457 176.300 -0.101 0.000 1.118 314 D CA -2.431 51.514 54.000 -0.093 0.000 0.844 314 D CB 1.490 42.240 40.800 -0.084 0.000 1.059 314 D HN -0.037 nan 8.370 nan 0.000 0.493 315 P HA -0.179 nan 4.420 nan 0.000 0.217 315 P C 1.034 178.257 177.300 -0.129 0.000 1.148 315 P CA 0.948 63.982 63.100 -0.110 0.000 0.828 315 P CB 0.481 32.111 31.700 -0.116 0.000 0.783 316 R N -0.722 119.634 120.500 -0.241 0.000 2.092 316 R HA -0.032 4.483 4.340 0.293 0.000 0.231 316 R C 2.489 178.774 176.300 -0.025 0.000 1.119 316 R CA 1.033 56.931 56.100 -0.337 0.000 0.970 316 R CB -0.655 29.055 30.300 -0.982 0.000 0.864 316 R HN 0.198 nan 8.270 nan 0.000 0.440 317 I N 0.920 121.509 120.570 0.032 0.000 2.286 317 I HA -0.133 4.213 4.170 0.293 0.000 0.245 317 I C 2.520 178.684 176.117 0.079 0.000 1.104 317 I CA 1.158 62.560 61.300 0.170 0.000 1.397 317 I CB -1.344 36.716 38.000 0.100 0.000 1.072 317 I HN 0.137 nan 8.210 nan 0.000 0.417 318 A N 1.082 123.910 122.820 0.014 0.000 1.902 318 A HA -0.120 4.376 4.320 0.293 0.000 0.217 318 A C 2.561 180.144 177.584 -0.002 0.000 1.181 318 A CA 2.000 54.033 52.037 -0.006 0.000 0.623 318 A CB -0.725 18.260 19.000 -0.024 0.000 0.818 318 A HN 0.408 nan 8.150 nan 0.000 0.443 319 A N -1.206 121.620 122.820 0.009 0.000 1.930 319 A HA -0.042 4.454 4.320 0.293 0.000 0.217 319 A C 2.274 179.880 177.584 0.037 0.000 1.175 319 A CA 2.161 54.206 52.037 0.013 0.000 0.627 319 A CB -1.158 17.852 19.000 0.016 0.000 0.815 319 A HN 0.423 nan 8.150 nan 0.000 0.443 320 T N -0.342 114.269 114.554 0.095 0.000 2.708 320 T HA -0.192 4.333 4.350 0.293 0.000 0.266 320 T C 1.934 176.657 174.700 0.038 0.000 1.037 320 T CA 2.017 64.175 62.100 0.097 0.000 1.146 320 T CB -0.269 68.696 68.868 0.161 0.000 0.865 320 T HN 0.451 nan 8.240 nan 0.000 0.435 321 M N 1.391 120.999 119.600 0.013 0.000 2.175 321 M HA 0.025 4.680 4.480 0.293 0.000 0.264 321 M C 2.077 178.322 176.300 -0.092 0.000 1.063 321 M CA 1.507 56.782 55.300 -0.043 0.000 1.119 321 M CB -0.442 32.101 32.600 -0.095 0.000 1.377 321 M HN 0.283 nan 8.290 nan 0.000 0.415 322 E N -0.321 119.837 120.200 -0.070 0.000 2.058 322 E HA -0.248 4.277 4.350 0.293 0.000 0.194 322 E C 1.673 178.221 176.600 -0.087 0.000 0.997 322 E CA 1.618 57.968 56.400 -0.083 0.000 0.801 322 E CB -0.163 29.503 29.700 -0.057 0.000 0.746 322 E HN 0.562 nan 8.360 nan 0.000 0.450 323 N N 0.294 118.961 118.700 -0.054 0.000 2.166 323 N HA -0.137 4.779 4.740 0.293 0.000 0.186 323 N C 1.685 177.162 175.510 -0.056 0.000 1.019 323 N CA 1.186 54.207 53.050 -0.048 0.000 0.856 323 N CB -0.295 38.178 38.487 -0.024 0.000 0.993 323 N HN 0.271 nan 8.380 nan 0.000 0.426 324 A N 1.493 124.282 122.820 -0.050 0.000 1.902 324 A HA -0.151 4.345 4.320 0.293 0.000 0.217 324 A C 2.061 179.505 177.584 -0.232 0.000 1.181 324 A CA 1.157 53.170 52.037 -0.040 0.000 0.623 324 A CB -0.507 18.531 19.000 0.063 0.000 0.818 324 A HN 0.335 nan 8.150 nan 0.000 0.443 325 Q N -0.574 119.003 119.800 -0.373 0.000 2.364 325 Q HA -0.090 4.425 4.340 0.293 0.000 0.207 325 Q C 1.239 177.062 176.000 -0.294 0.000 0.970 325 Q CA 1.224 56.699 55.803 -0.548 0.000 0.888 325 Q CB -0.103 28.356 28.738 -0.464 0.000 0.951 325 Q HN 0.644 nan 8.270 nan 0.000 0.469 326 K N 0.006 120.302 120.400 -0.174 0.000 2.374 326 K HA 0.123 4.619 4.320 0.293 0.000 0.196 326 K C 0.802 177.365 176.600 -0.062 0.000 1.023 326 K CA 0.025 56.252 56.287 -0.101 0.000 1.103 326 K CB 0.812 33.267 32.500 -0.076 0.000 0.848 326 K HN 0.069 nan 8.250 nan 0.000 0.528 327 G N 1.100 109.864 108.800 -0.059 0.000 2.532 327 G HA2 0.139 4.275 3.960 0.293 0.000 0.291 327 G HA3 0.139 4.275 3.960 0.293 0.000 0.291 327 G C -1.217 173.732 174.900 0.081 0.000 1.349 327 G CA -0.381 44.722 45.100 0.006 0.000 1.038 327 G HN 0.117 nan 8.290 nan 0.000 0.518 328 E N -0.106 120.187 120.200 0.155 0.000 2.155 328 E HA 0.282 4.807 4.350 0.293 0.000 0.264 328 E C -0.209 176.638 176.600 0.412 0.000 0.886 328 E CA -0.827 55.750 56.400 0.294 0.000 0.752 328 E CB 0.918 30.805 29.700 0.311 0.000 1.133 328 E HN 0.114 nan 8.360 nan 0.000 0.414 329 I N 4.876 125.635 120.570 0.315 0.000 2.741 329 I HA -0.061 4.285 4.170 0.293 0.000 0.288 329 I C 0.946 177.297 176.117 0.390 0.000 1.192 329 I CA 0.648 62.126 61.300 0.297 0.000 1.426 329 I CB 0.123 38.187 38.000 0.106 0.000 1.367 329 I HN 0.742 nan 8.210 nan 0.000 0.563 330 M N 8.720 128.590 119.600 0.451 0.000 2.303 330 M HA 0.081 4.737 4.480 0.293 0.000 0.350 330 M C -2.084 174.330 176.300 0.190 0.000 1.518 330 M CA -1.129 54.293 55.300 0.203 0.000 1.070 330 M CB -0.207 32.460 32.600 0.112 0.000 1.910 330 M HN 0.228 nan 8.290 nan 0.000 0.458 331 P HA 0.025 nan 4.420 nan 0.000 0.268 331 P C -0.293 176.944 177.300 -0.106 0.000 1.204 331 P CA 0.023 62.950 63.100 -0.288 0.000 0.768 331 P CB 0.379 31.624 31.700 -0.758 0.000 0.842 332 N N 3.024 121.783 118.700 0.098 0.000 2.270 332 N HA 0.025 4.940 4.740 0.293 0.000 0.198 332 N C 0.445 176.055 175.510 0.166 0.000 1.117 332 N CA -0.085 53.063 53.050 0.163 0.000 0.845 332 N CB -0.734 37.952 38.487 0.332 0.000 0.980 332 N HN 0.374 nan 8.380 nan 0.000 0.486 333 I N -3.355 117.215 120.570 -0.001 0.000 2.823 333 I HA 0.354 4.700 4.170 0.293 0.000 0.290 333 I C -1.551 174.531 176.117 -0.058 0.000 1.091 333 I CA -1.973 59.306 61.300 -0.035 0.000 1.365 333 I CB 0.570 38.421 38.000 -0.250 0.000 1.427 333 I HN -0.310 nan 8.210 nan 0.000 0.583 334 P HA -0.155 nan 4.420 nan 0.000 0.218 334 P C 1.072 178.363 177.300 -0.014 0.000 1.148 334 P CA 1.354 64.463 63.100 0.016 0.000 0.822 334 P CB 0.049 31.772 31.700 0.038 0.000 0.784 335 Q N -1.969 117.757 119.800 -0.123 0.000 2.437 335 Q HA -0.076 4.440 4.340 0.293 0.000 0.210 335 Q C 1.956 178.010 176.000 0.090 0.000 0.972 335 Q CA 0.904 56.665 55.803 -0.070 0.000 0.903 335 Q CB -0.854 27.705 28.738 -0.299 0.000 0.967 335 Q HN 0.198 nan 8.270 nan 0.000 0.486 336 M N -0.444 119.137 119.600 -0.032 0.000 2.213 336 M HA -0.117 4.539 4.480 0.293 0.000 0.263 336 M C 1.990 178.283 176.300 -0.011 0.000 1.062 336 M CA 1.300 56.566 55.300 -0.057 0.000 1.105 336 M CB -0.512 31.931 32.600 -0.263 0.000 1.385 336 M HN 0.171 nan 8.290 nan 0.000 0.417 337 S N -0.333 115.462 115.700 0.158 0.000 2.368 337 S HA -0.100 4.546 4.470 0.293 0.000 0.225 337 S C 2.040 176.873 174.600 0.390 0.000 1.030 337 S CA 1.456 59.856 58.200 0.334 0.000 0.999 337 S CB -0.486 62.903 63.200 0.315 0.000 0.844 337 S HN 0.627 nan 8.310 nan 0.000 0.459 338 A N 0.402 123.397 122.820 0.291 0.000 1.972 338 A HA 0.009 4.505 4.320 0.293 0.000 0.219 338 A C 1.950 179.674 177.584 0.234 0.000 1.169 338 A CA 1.540 53.738 52.037 0.267 0.000 0.635 338 A CB -0.969 18.156 19.000 0.207 0.000 0.810 338 A HN 0.708 nan 8.150 nan 0.000 0.446 339 F N -0.824 119.138 119.950 0.020 0.000 2.084 339 F HA -0.149 4.554 4.527 0.292 0.000 0.296 339 F C 2.059 177.801 175.800 -0.097 0.000 1.111 339 F CA 1.614 59.516 58.000 -0.164 0.000 1.224 339 F CB -0.599 38.142 39.000 -0.432 0.000 0.991 339 F HN 0.399 nan 8.300 nan 0.000 0.471 340 W N -0.774 120.607 121.300 0.134 0.000 2.317 340 W HA -0.296 4.521 4.660 0.261 0.000 0.318 340 W C 2.426 178.824 176.519 -0.202 0.000 1.227 340 W CA 1.298 58.589 57.345 -0.091 0.000 1.269 340 W CB -0.983 28.371 29.460 -0.176 0.000 1.155 340 W HN 0.072 nan 8.180 nan 0.000 0.484 341 Y N -0.169 120.263 120.300 0.219 0.000 2.200 341 Y HA -0.180 4.552 4.550 0.302 0.000 0.290 341 Y C 2.450 178.366 175.900 0.026 0.000 1.137 341 Y CA 1.544 59.708 58.100 0.105 0.000 1.163 341 Y CB -1.339 37.177 38.460 0.093 0.000 0.988 341 Y HN -0.054 nan 8.280 nan 0.000 0.518 342 A N -0.612 122.281 122.820 0.121 0.000 1.898 342 A HA -0.112 4.384 4.320 0.293 0.000 0.216 342 A C 2.357 179.899 177.584 -0.070 0.000 1.181 342 A CA 1.852 53.895 52.037 0.011 0.000 0.620 342 A CB -1.103 17.878 19.000 -0.031 0.000 0.819 342 A HN 0.240 nan 8.150 nan 0.000 0.442 343 V N 0.077 119.864 119.914 -0.210 0.000 2.453 343 V HA -0.197 4.098 4.120 0.293 0.000 0.247 343 V C 2.604 178.686 176.094 -0.019 0.000 1.048 343 V CA 2.012 64.190 62.300 -0.203 0.000 1.049 343 V CB -0.813 30.705 31.823 -0.509 0.000 0.672 343 V HN 0.673 nan 8.190 nan 0.000 0.457 344 R N 0.061 120.577 120.500 0.027 0.000 2.091 344 R HA -0.188 4.328 4.340 0.293 0.000 0.238 344 R C 2.310 178.648 176.300 0.064 0.000 1.136 344 R CA 2.236 58.380 56.100 0.073 0.000 0.959 344 R CB -0.491 29.849 30.300 0.067 0.000 0.856 344 R HN 0.496 nan 8.270 nan 0.000 0.437 345 T N 0.656 115.247 114.554 0.063 0.000 2.737 345 T HA -0.076 4.449 4.350 0.293 0.000 0.265 345 T C 1.817 176.537 174.700 0.033 0.000 1.038 345 T CA 1.351 63.482 62.100 0.053 0.000 1.144 345 T CB -0.316 68.587 68.868 0.057 0.000 0.866 345 T HN 0.485 nan 8.240 nan 0.000 0.434 346 A N 0.996 123.828 122.820 0.021 0.000 1.908 346 A HA -0.098 4.398 4.320 0.293 0.000 0.218 346 A C 2.570 180.169 177.584 0.025 0.000 1.181 346 A CA 1.637 53.684 52.037 0.016 0.000 0.627 346 A CB -1.074 17.928 19.000 0.004 0.000 0.818 346 A HN 0.368 nan 8.150 nan 0.000 0.445 347 V N 0.049 119.988 119.914 0.041 0.000 2.307 347 V HA -0.255 4.041 4.120 0.293 0.000 0.245 347 V C 2.420 178.532 176.094 0.029 0.000 1.045 347 V CA 1.941 64.267 62.300 0.045 0.000 1.024 347 V CB -0.687 31.183 31.823 0.079 0.000 0.651 347 V HN 0.571 nan 8.190 nan 0.000 0.449 348 I N 0.588 121.177 120.570 0.031 0.000 2.163 348 I HA -0.257 4.089 4.170 0.293 0.000 0.243 348 I C 2.394 178.519 176.117 0.012 0.000 1.085 348 I CA 1.658 62.970 61.300 0.020 0.000 1.347 348 I CB -0.489 37.527 38.000 0.026 0.000 1.044 348 I HN 0.366 nan 8.210 nan 0.000 0.408 349 N N 1.010 119.719 118.700 0.015 0.000 2.166 349 N HA -0.115 4.801 4.740 0.293 0.000 0.186 349 N C 1.822 177.335 175.510 0.004 0.000 1.019 349 N CA 1.579 54.635 53.050 0.009 0.000 0.856 349 N CB -0.413 38.081 38.487 0.011 0.000 0.993 349 N HN 0.357 nan 8.380 nan 0.000 0.426 350 A N 0.475 123.297 122.820 0.005 0.000 1.969 350 A HA 0.142 4.638 4.320 0.293 0.000 0.218 350 A C 2.197 179.777 177.584 -0.007 0.000 1.169 350 A CA 1.628 53.665 52.037 -0.001 0.000 0.635 350 A CB -0.574 18.426 19.000 0.000 0.000 0.810 350 A HN 0.297 nan 8.150 nan 0.000 0.445 351 A N -0.057 122.759 122.820 -0.007 0.000 2.067 351 A HA 0.083 4.579 4.320 0.293 0.000 0.217 351 A C 2.286 179.861 177.584 -0.016 0.000 1.156 351 A CA 1.714 53.741 52.037 -0.016 0.000 0.683 351 A CB -0.506 18.483 19.000 -0.018 0.000 0.808 351 A HN 0.889 nan 8.150 nan 0.000 0.455 352 S N -2.438 113.256 115.700 -0.010 0.000 2.503 352 S HA 0.388 5.034 4.470 0.293 0.000 0.217 352 S C 1.439 176.034 174.600 -0.009 0.000 0.999 352 S CA 1.124 59.318 58.200 -0.009 0.000 0.914 352 S CB -0.003 63.194 63.200 -0.004 0.000 0.782 352 S HN 1.797 nan 8.310 nan 0.000 0.520 353 G N 1.905 110.700 108.800 -0.008 0.000 2.176 353 G HA2 -0.338 3.798 3.960 0.293 0.000 0.253 353 G HA3 -0.338 3.798 3.960 0.293 0.000 0.253 353 G C 0.787 175.685 174.900 -0.004 0.000 0.979 353 G CA 0.413 45.509 45.100 -0.007 0.000 0.641 353 G HN 0.611 nan 8.290 nan 0.000 0.530 354 R N 0.053 120.552 120.500 -0.002 0.000 2.152 354 R HA 0.125 4.641 4.340 0.293 0.000 0.232 354 R C 0.997 177.298 176.300 0.001 0.000 1.117 354 R CA 1.893 57.993 56.100 0.001 0.000 0.981 354 R CB -0.009 30.293 30.300 0.003 0.000 0.870 354 R HN 0.552 nan 8.270 nan 0.000 0.451 355 Q N -0.631 119.169 119.800 0.001 0.000 2.418 355 Q HA 0.197 4.712 4.340 0.293 0.000 0.282 355 Q C -1.110 174.890 176.000 0.000 0.000 1.044 355 Q CA -0.629 55.175 55.803 0.002 0.000 0.813 355 Q CB 2.343 31.084 28.738 0.004 0.000 1.428 355 Q HN 0.237 nan 8.270 nan 0.000 0.402 356 T N -2.532 112.023 114.554 0.001 0.000 2.788 356 T HA 0.198 4.724 4.350 0.293 0.000 0.287 356 T C 1.276 175.976 174.700 0.001 0.000 1.007 356 T CA -0.626 61.474 62.100 0.000 0.000 1.005 356 T CB 0.595 69.464 68.868 0.001 0.000 1.012 356 T HN 0.312 nan 8.240 nan 0.000 0.530 357 V N 1.354 121.268 119.914 0.000 0.000 2.255 357 V HA -0.167 4.129 4.120 0.293 0.000 0.247 357 V C 2.527 178.622 176.094 0.002 0.000 1.051 357 V CA 2.376 64.676 62.300 0.000 0.000 1.018 357 V CB -1.035 30.789 31.823 0.000 0.000 0.641 357 V HN 0.929 nan 8.190 nan 0.000 0.445 358 D N -0.590 119.812 120.400 0.003 0.000 2.104 358 D HA -0.199 4.616 4.640 0.293 0.000 0.194 358 D C 2.231 178.533 176.300 0.003 0.000 0.994 358 D CA 1.462 55.464 54.000 0.003 0.000 0.830 358 D CB -0.144 40.659 40.800 0.005 0.000 0.959 358 D HN 0.408 nan 8.370 nan 0.000 0.452 359 E N -0.030 120.172 120.200 0.003 0.000 2.107 359 E HA -0.001 4.525 4.350 0.293 0.000 0.191 359 E C 1.839 178.441 176.600 0.003 0.000 0.982 359 E CA 1.033 57.435 56.400 0.003 0.000 0.809 359 E CB -0.280 29.422 29.700 0.004 0.000 0.756 359 E HN 0.218 nan 8.360 nan 0.000 0.459 360 A N 0.242 123.064 122.820 0.003 0.000 1.873 360 A HA -0.114 4.382 4.320 0.293 0.000 0.215 360 A C 2.232 179.816 177.584 0.001 0.000 1.186 360 A CA 1.273 53.312 52.037 0.004 0.000 0.616 360 A CB -0.639 18.364 19.000 0.005 0.000 0.823 360 A HN 0.311 nan 8.150 nan 0.000 0.442 361 L N -0.946 120.277 121.223 0.001 0.000 2.109 361 L HA -0.122 4.393 4.340 0.293 0.000 0.207 361 L C 2.596 179.462 176.870 -0.005 0.000 1.086 361 L CA 1.560 56.399 54.840 -0.002 0.000 0.760 361 L CB -0.396 41.663 42.059 -0.000 0.000 0.910 361 L HN 0.430 nan 8.230 nan 0.000 0.437 362 K N 0.242 120.640 120.400 -0.002 0.000 2.063 362 K HA -0.214 4.282 4.320 0.293 0.000 0.208 362 K C 1.626 178.226 176.600 0.001 0.000 1.048 362 K CA 1.822 58.109 56.287 -0.000 0.000 0.928 362 K CB 0.051 32.552 32.500 0.003 0.000 0.713 362 K HN 0.246 nan 8.250 nan 0.000 0.442 363 D N 0.014 120.415 120.400 0.002 0.000 2.149 363 D HA -0.092 4.724 4.640 0.293 0.000 0.201 363 D C 1.738 178.038 176.300 0.001 0.000 0.972 363 D CA 1.141 55.144 54.000 0.004 0.000 0.835 363 D CB -0.126 40.678 40.800 0.006 0.000 0.966 363 D HN 0.322 nan 8.370 nan 0.000 0.476 364 A N 0.891 123.706 122.820 -0.009 0.000 1.877 364 A HA -0.243 4.253 4.320 0.293 0.000 0.216 364 A C 2.183 179.751 177.584 -0.026 0.000 1.186 364 A CA 1.942 53.963 52.037 -0.027 0.000 0.620 364 A CB -0.684 18.284 19.000 -0.054 0.000 0.822 364 A HN 0.168 nan 8.150 nan 0.000 0.443 365 Q N 0.323 120.111 119.800 -0.020 0.000 2.061 365 Q HA -0.183 4.332 4.340 0.293 0.000 0.204 365 Q C 2.100 178.105 176.000 0.008 0.000 0.984 365 Q CA 3.335 59.130 55.803 -0.014 0.000 0.846 365 Q CB -0.895 27.835 28.738 -0.013 0.000 0.902 365 Q HN 0.721 nan 8.270 nan 0.000 0.421 366 T N -1.659 112.903 114.554 0.013 0.000 2.788 366 T HA -0.133 4.393 4.350 0.293 0.000 0.268 366 T C 1.911 176.631 174.700 0.033 0.000 1.044 366 T CA 1.131 63.245 62.100 0.024 0.000 1.139 366 T CB -0.336 68.544 68.868 0.019 0.000 0.867 366 T HN 0.167 nan 8.240 nan 0.000 0.454 367 R N 1.062 121.578 120.500 0.028 0.000 2.092 367 R HA 0.136 4.652 4.340 0.293 0.000 0.231 367 R C 2.370 178.706 176.300 0.059 0.000 1.119 367 R CA 1.020 57.142 56.100 0.037 0.000 0.970 367 R CB -0.688 29.630 30.300 0.030 0.000 0.864 367 R HN 0.578 nan 8.270 nan 0.000 0.440 368 I N 0.236 120.841 120.570 0.059 0.000 2.233 368 I HA -0.199 4.147 4.170 0.293 0.000 0.243 368 I C 1.841 178.047 176.117 0.148 0.000 1.093 368 I CA 1.714 63.078 61.300 0.106 0.000 1.380 368 I CB -0.380 37.657 38.000 0.063 0.000 1.067 368 I HN 0.182 nan 8.210 nan 0.000 0.413 369 T N -1.329 113.292 114.554 0.112 0.000 3.194 369 T HA 0.030 4.555 4.350 0.293 0.000 0.251 369 T C 0.832 175.589 174.700 0.096 0.000 1.132 369 T CA -0.202 61.973 62.100 0.125 0.000 1.028 369 T CB -0.236 68.690 68.868 0.097 0.000 0.976 369 T HN 0.151 nan 8.240 nan 0.000 0.535 370 K N 0.000 120.450 120.400 0.083 0.000 2.780 370 K HA 0.000 4.496 4.320 0.293 0.000 0.191 370 K CA 0.000 56.325 56.287 0.063 0.000 0.838 370 K CB 0.000 32.534 32.500 0.056 0.000 1.064 370 K HN 0.000 nan 8.250 nan 0.000 0.543