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 1lls_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 0.000 176.567 176.600 -0.055 0.000 0.988 1 K CA 0.000 56.259 56.287 -0.046 0.000 0.838 1 K CB 0.000 32.478 32.500 -0.037 0.000 1.064 2 I N 2.648 123.183 120.570 -0.059 0.000 3.637 2 I HA 0.091 4.476 4.170 0.358 0.000 0.342 2 I C -0.069 176.017 176.117 -0.052 0.000 1.545 2 I CA -0.344 60.915 61.300 -0.070 0.000 1.126 2 I CB 0.424 38.371 38.000 -0.088 0.000 1.375 2 I HN 0.610 nan 8.210 nan 0.000 0.467 3 E N 3.588 123.765 120.200 -0.038 0.000 2.194 3 E HA -0.225 4.340 4.350 0.358 0.000 0.206 3 E C 0.226 176.811 176.600 -0.025 0.000 1.712 3 E CA 0.728 57.112 56.400 -0.027 0.000 0.709 3 E CB -0.190 29.497 29.700 -0.022 0.000 0.986 3 E HN 0.722 nan 8.360 nan 0.000 0.310 4 E N 1.292 121.479 120.200 -0.021 0.000 2.343 4 E HA 0.412 4.977 4.350 0.358 0.000 0.269 4 E C 0.981 177.576 176.600 -0.008 0.000 1.047 4 E CA 0.054 56.444 56.400 -0.016 0.000 0.874 4 E CB 1.236 30.927 29.700 -0.014 0.000 1.033 4 E HN 0.479 nan 8.360 nan 0.000 0.409 5 G N 2.691 111.490 108.800 -0.001 0.000 2.184 5 G HA2 -0.232 3.943 3.960 0.358 0.000 0.206 5 G HA3 -0.232 3.943 3.960 0.358 0.000 0.206 5 G C -0.183 174.722 174.900 0.009 0.000 0.995 5 G CA 0.271 45.373 45.100 0.004 0.000 0.651 5 G HN 0.849 nan 8.290 nan 0.000 0.511 6 K N -1.137 119.267 120.400 0.007 0.000 2.556 6 K HA 0.853 5.388 4.320 0.358 0.000 0.289 6 K C -1.429 175.162 176.600 -0.015 0.000 1.040 6 K CA -1.297 54.996 56.287 0.009 0.000 0.894 6 K CB 1.120 33.619 32.500 -0.001 0.000 1.547 6 K HN 0.231 nan 8.250 nan 0.000 0.417 7 L N 1.594 122.790 121.223 -0.046 0.000 2.385 7 L HA 0.579 5.134 4.340 0.358 0.000 0.273 7 L C -1.240 175.570 176.870 -0.100 0.000 0.990 7 L CA -1.307 53.466 54.840 -0.112 0.000 0.821 7 L CB 2.140 44.049 42.059 -0.251 0.000 1.279 7 L HN 0.523 nan 8.230 nan 0.000 0.412 8 V N 5.449 125.315 119.914 -0.081 0.000 2.448 8 V HA 0.610 4.945 4.120 0.358 0.000 0.295 8 V C -0.532 175.551 176.094 -0.019 0.000 1.025 8 V CA -0.222 62.061 62.300 -0.028 0.000 0.859 8 V CB 1.700 33.512 31.823 -0.019 0.000 0.988 8 V HN 0.581 nan 8.190 nan 0.000 0.431 9 I N 6.450 127.073 120.570 0.089 0.000 2.509 9 I HA 0.495 4.880 4.170 0.358 0.000 0.293 9 I C -1.203 175.187 176.117 0.454 0.000 1.020 9 I CA -0.485 60.937 61.300 0.203 0.000 1.088 9 I CB 2.082 40.200 38.000 0.197 0.000 1.267 9 I HN 0.546 nan 8.210 nan 0.000 0.430 10 W N 6.882 128.300 121.300 0.196 0.000 2.529 10 W HA 0.724 5.596 4.660 0.353 0.000 0.321 10 W C -0.496 176.212 176.519 0.314 0.000 1.047 10 W CA -1.007 56.457 57.345 0.198 0.000 1.216 10 W CB 1.425 30.989 29.460 0.173 0.000 1.357 10 W HN 0.208 nan 8.180 nan 0.000 0.489 11 I N 3.101 123.930 120.570 0.432 0.000 2.827 11 I HA 0.297 4.682 4.170 0.358 0.000 0.298 11 I C -0.352 175.941 176.117 0.294 0.000 1.235 11 I CA -0.775 60.743 61.300 0.363 0.000 1.021 11 I CB 1.687 39.764 38.000 0.129 0.000 1.259 11 I HN 0.233 nan 8.210 nan 0.000 0.427 12 N N 3.270 122.140 118.700 0.282 0.000 2.453 12 N HA 0.196 5.151 4.740 0.358 0.000 0.253 12 N C 1.065 176.670 175.510 0.159 0.000 1.252 12 N CA 1.146 54.331 53.050 0.226 0.000 0.917 12 N CB 1.463 40.008 38.487 0.095 0.000 1.117 12 N HN 0.758 nan 8.380 nan 0.000 0.442 13 G N 0.700 109.574 108.800 0.123 0.000 2.535 13 G HA2 -0.225 3.950 3.960 0.358 0.000 0.218 13 G HA3 -0.225 3.950 3.960 0.358 0.000 0.218 13 G C 0.645 175.605 174.900 0.101 0.000 1.122 13 G CA 0.888 46.019 45.100 0.053 0.000 0.769 13 G HN 0.814 nan 8.290 nan 0.000 0.549 14 D N -0.489 119.935 120.400 0.040 0.000 2.339 14 D HA 0.074 4.929 4.640 0.358 0.000 0.217 14 D C 0.728 177.000 176.300 -0.047 0.000 1.050 14 D CA 0.098 54.088 54.000 -0.016 0.000 0.856 14 D CB 0.247 41.023 40.800 -0.040 0.000 0.922 14 D HN 0.016 nan 8.370 nan 0.000 0.518 15 K N 0.114 120.503 120.400 -0.019 0.000 2.210 15 K HA 0.511 5.046 4.320 0.358 0.000 0.236 15 K C 0.870 177.386 176.600 -0.139 0.000 1.016 15 K CA -0.798 55.454 56.287 -0.058 0.000 0.913 15 K CB 0.805 33.286 32.500 -0.032 0.000 1.141 15 K HN 0.000 nan 8.250 nan 0.000 0.462 16 G N 1.765 110.476 108.800 -0.148 0.000 3.316 16 G HA2 0.062 4.237 3.960 0.358 0.000 0.255 16 G HA3 0.062 4.237 3.960 0.358 0.000 0.255 16 G C 0.778 175.567 174.900 -0.185 0.000 0.880 16 G CA -0.153 44.816 45.100 -0.218 0.000 1.956 16 G HN 0.589 nan 8.290 nan 0.000 0.634 17 Y N -0.469 119.784 120.300 -0.079 0.000 2.333 17 Y HA -0.119 4.645 4.550 0.355 0.000 0.290 17 Y C 1.975 177.871 175.900 -0.007 0.000 1.144 17 Y CA 1.056 59.128 58.100 -0.047 0.000 1.228 17 Y CB -0.676 37.777 38.460 -0.011 0.000 0.985 17 Y HN 0.367 nan 8.280 nan 0.000 0.542 18 N N 0.600 119.238 118.700 -0.104 0.000 2.188 18 N HA -0.051 4.904 4.740 0.358 0.000 0.184 18 N C 2.186 177.706 175.510 0.016 0.000 1.018 18 N CA 1.077 54.140 53.050 0.022 0.000 0.858 18 N CB -0.479 37.951 38.487 -0.094 0.000 0.989 18 N HN 0.552 nan 8.380 nan 0.000 0.426 19 G N 0.990 109.765 108.800 -0.041 0.000 2.408 19 G HA2 -0.190 3.985 3.960 0.358 0.000 0.217 19 G HA3 -0.190 3.985 3.960 0.358 0.000 0.217 19 G C 1.432 176.348 174.900 0.026 0.000 1.150 19 G CA 0.291 45.383 45.100 -0.013 0.000 0.776 19 G HN 0.143 nan 8.290 nan 0.000 0.542 20 L N 1.383 122.622 121.223 0.027 0.000 2.083 20 L HA 0.169 4.724 4.340 0.358 0.000 0.209 20 L C 3.010 179.964 176.870 0.140 0.000 1.083 20 L CA 1.954 56.834 54.840 0.066 0.000 0.752 20 L CB -0.587 41.469 42.059 -0.004 0.000 0.899 20 L HN 0.224 nan 8.230 nan 0.000 0.433 21 A N -1.040 121.857 122.820 0.128 0.000 1.972 21 A HA -0.162 4.373 4.320 0.358 0.000 0.219 21 A C 2.128 179.789 177.584 0.129 0.000 1.169 21 A CA 1.521 53.636 52.037 0.130 0.000 0.635 21 A CB -0.484 18.596 19.000 0.134 0.000 0.810 21 A HN 0.505 nan 8.150 nan 0.000 0.446 22 E N -0.076 120.190 120.200 0.110 0.000 2.106 22 E HA -0.106 4.459 4.350 0.358 0.000 0.192 22 E C 2.167 178.851 176.600 0.139 0.000 0.984 22 E CA 1.287 57.749 56.400 0.102 0.000 0.806 22 E CB -0.498 29.243 29.700 0.068 0.000 0.750 22 E HN 0.428 nan 8.360 nan 0.000 0.458 23 V N 0.708 120.720 119.914 0.164 0.000 2.427 23 V HA -0.151 4.184 4.120 0.358 0.000 0.248 23 V C 2.388 178.698 176.094 0.360 0.000 1.051 23 V CA 1.824 64.254 62.300 0.215 0.000 1.048 23 V CB -0.978 30.934 31.823 0.149 0.000 0.666 23 V HN 0.300 nan 8.190 nan 0.000 0.456 24 G N -0.089 108.928 108.800 0.361 0.000 2.432 24 G HA2 -0.294 3.881 3.960 0.358 0.000 0.219 24 G HA3 -0.294 3.881 3.960 0.358 0.000 0.219 24 G C 1.593 176.634 174.900 0.235 0.000 1.135 24 G CA 1.040 46.319 45.100 0.298 0.000 0.767 24 G HN 0.465 nan 8.290 nan 0.000 0.550 25 K N 0.788 121.296 120.400 0.180 0.000 2.097 25 K HA -0.009 4.526 4.320 0.358 0.000 0.205 25 K C 2.285 178.974 176.600 0.148 0.000 1.050 25 K CA 1.297 57.665 56.287 0.135 0.000 0.938 25 K CB -0.153 32.410 32.500 0.104 0.000 0.718 25 K HN 0.197 nan 8.250 nan 0.000 0.442 26 K N -0.338 120.180 120.400 0.196 0.000 2.097 26 K HA -0.071 4.464 4.320 0.358 0.000 0.205 26 K C 1.864 178.610 176.600 0.242 0.000 1.050 26 K CA 1.267 57.687 56.287 0.221 0.000 0.938 26 K CB -0.657 32.007 32.500 0.274 0.000 0.718 26 K HN 0.167 nan 8.250 nan 0.000 0.442 27 F N 1.772 121.725 119.950 0.006 0.000 2.134 27 F HA -0.093 4.651 4.527 0.362 0.000 0.299 27 F C 2.120 177.848 175.800 -0.119 0.000 1.097 27 F CA 2.046 59.863 58.000 -0.305 0.000 1.264 27 F CB -0.324 38.514 39.000 -0.271 0.000 1.001 27 F HN 0.309 nan 8.300 nan 0.000 0.479 28 E N 0.216 120.434 120.200 0.030 0.000 2.106 28 E HA -0.224 4.341 4.350 0.358 0.000 0.192 28 E C 2.103 178.663 176.600 -0.067 0.000 0.984 28 E CA 1.297 57.664 56.400 -0.056 0.000 0.806 28 E CB -0.070 29.648 29.700 0.030 0.000 0.750 28 E HN 0.436 nan 8.360 nan 0.000 0.458 29 K N 0.426 120.824 120.400 -0.003 0.000 2.032 29 K HA -0.165 4.370 4.320 0.358 0.000 0.209 29 K C 1.850 178.440 176.600 -0.017 0.000 1.048 29 K CA 1.746 58.037 56.287 0.007 0.000 0.927 29 K CB -0.078 32.450 32.500 0.048 0.000 0.712 29 K HN 0.132 nan 8.250 nan 0.000 0.441 30 D N -0.358 120.031 120.400 -0.019 0.000 2.097 30 D HA -0.110 4.745 4.640 0.358 0.000 0.197 30 D C 2.005 178.237 176.300 -0.113 0.000 0.984 30 D CA 1.873 55.862 54.000 -0.019 0.000 0.826 30 D CB -0.180 40.679 40.800 0.098 0.000 0.973 30 D HN 0.387 nan 8.370 nan 0.000 0.460 31 T N -4.705 109.684 114.554 -0.274 0.000 2.971 31 T HA 0.387 4.952 4.350 0.358 0.000 0.252 31 T C 1.694 176.259 174.700 -0.225 0.000 1.022 31 T CA 0.670 62.583 62.100 -0.313 0.000 0.980 31 T CB 0.901 69.393 68.868 -0.627 0.000 1.044 31 T HN 0.197 nan 8.240 nan 0.000 0.501 32 G N 1.658 110.345 108.800 -0.189 0.000 2.176 32 G HA2 -0.191 3.984 3.960 0.358 0.000 0.253 32 G HA3 -0.191 3.984 3.960 0.358 0.000 0.253 32 G C -0.019 174.820 174.900 -0.102 0.000 0.979 32 G CA 0.053 45.087 45.100 -0.110 0.000 0.641 32 G HN 0.662 nan 8.290 nan 0.000 0.530 33 I N 2.156 122.626 120.570 -0.168 0.000 2.342 33 I HA 0.304 4.689 4.170 0.358 0.000 0.291 33 I C 0.962 177.092 176.117 0.021 0.000 1.010 33 I CA -0.700 60.556 61.300 -0.073 0.000 1.308 33 I CB 1.095 39.048 38.000 -0.079 0.000 1.400 33 I HN 0.251 nan 8.210 nan 0.000 0.488 34 K N 5.731 126.150 120.400 0.031 0.000 2.270 34 K HA 0.570 5.105 4.320 0.358 0.000 0.276 34 K C -1.039 175.585 176.600 0.041 0.000 1.023 34 K CA -0.625 55.687 56.287 0.041 0.000 0.955 34 K CB 1.431 33.943 32.500 0.019 0.000 0.975 34 K HN 0.315 nan 8.250 nan 0.000 0.471 35 V N 2.646 122.574 119.914 0.023 0.000 2.443 35 V HA 0.212 4.547 4.120 0.358 0.000 0.293 35 V C -0.774 175.300 176.094 -0.033 0.000 1.021 35 V CA -0.775 61.485 62.300 -0.067 0.000 0.848 35 V CB 1.813 33.525 31.823 -0.185 0.000 0.998 35 V HN 0.921 nan 8.190 nan 0.000 0.424 36 T N 4.548 119.086 114.554 -0.027 0.000 2.756 36 T HA 0.527 5.092 4.350 0.358 0.000 0.290 36 T C -0.195 174.530 174.700 0.042 0.000 0.985 36 T CA -0.366 61.743 62.100 0.016 0.000 0.955 36 T CB 1.448 70.333 68.868 0.027 0.000 0.930 36 T HN 0.330 nan 8.240 nan 0.000 0.451 37 V N 4.244 124.195 119.914 0.062 0.000 2.439 37 V HA 0.453 4.788 4.120 0.358 0.000 0.282 37 V C 0.185 176.322 176.094 0.072 0.000 1.039 37 V CA -0.627 61.734 62.300 0.101 0.000 0.913 37 V CB 1.247 33.143 31.823 0.122 0.000 0.983 37 V HN 0.847 nan 8.190 nan 0.000 0.460 38 E N 2.399 122.654 120.200 0.093 0.000 2.343 38 E HA 0.584 5.149 4.350 0.358 0.000 0.270 38 E C -1.271 175.242 176.600 -0.146 0.000 0.895 38 E CA -0.800 55.539 56.400 -0.102 0.000 0.767 38 E CB 2.179 31.833 29.700 -0.077 0.000 1.248 38 E HN 1.012 nan 8.360 nan 0.000 0.440 39 H N -1.005 117.876 119.070 -0.315 0.000 2.439 39 H HA 0.323 5.094 4.556 0.359 0.000 0.228 39 H C -2.682 172.465 175.328 -0.301 0.000 1.423 39 H CA -2.153 53.719 56.048 -0.294 0.000 1.386 39 H CB -0.367 29.157 29.762 -0.397 0.000 1.641 39 H HN 0.173 nan 8.280 nan 0.000 0.508 40 P HA 0.050 nan 4.420 nan 0.000 0.272 40 P C -0.299 176.867 177.300 -0.224 0.000 1.230 40 P CA -0.179 62.667 63.100 -0.424 0.000 0.788 40 P CB 1.380 32.657 31.700 -0.704 0.000 0.949 41 D N 1.608 121.916 120.400 -0.153 0.000 2.399 41 D HA 0.011 4.866 4.640 0.358 0.000 0.241 41 D C 0.568 176.822 176.300 -0.077 0.000 1.133 41 D CA 0.158 54.118 54.000 -0.066 0.000 0.890 41 D CB 0.313 41.084 40.800 -0.048 0.000 1.201 41 D HN 0.351 nan 8.370 nan 0.000 0.432 42 K N 0.547 120.935 120.400 -0.019 0.000 3.071 42 K HA -0.230 4.305 4.320 0.358 0.000 0.262 42 K C 1.284 177.838 176.600 -0.076 0.000 0.977 42 K CA 0.045 56.313 56.287 -0.033 0.000 0.721 42 K CB -1.522 30.957 32.500 -0.035 0.000 1.293 42 K HN 0.370 nan 8.250 nan 0.000 0.475 43 L N -0.295 120.880 121.223 -0.079 0.000 2.191 43 L HA -0.138 4.417 4.340 0.358 0.000 0.212 43 L C 2.249 179.116 176.870 -0.006 0.000 1.103 43 L CA 1.976 56.769 54.840 -0.078 0.000 0.769 43 L CB -0.421 41.607 42.059 -0.051 0.000 0.908 43 L HN 0.322 nan 8.230 nan 0.000 0.438 44 E N -0.231 119.765 120.200 -0.340 0.000 2.347 44 E HA -0.183 4.382 4.350 0.358 0.000 0.196 44 E C 1.284 177.826 176.600 -0.097 0.000 1.008 44 E CA 0.976 57.082 56.400 -0.491 0.000 0.852 44 E CB -0.244 28.560 29.700 -1.493 0.000 0.783 44 E HN 0.664 nan 8.360 nan 0.000 0.505 45 E N 1.243 121.403 120.200 -0.067 0.000 2.251 45 E HA 0.083 4.648 4.350 0.358 0.000 0.194 45 E C 1.832 178.456 176.600 0.040 0.000 0.964 45 E CA 0.448 56.848 56.400 0.000 0.000 0.868 45 E CB 0.047 29.733 29.700 -0.023 0.000 0.828 45 E HN 0.312 nan 8.360 nan 0.000 0.481 46 K N 0.201 120.642 120.400 0.068 0.000 2.103 46 K HA -0.054 4.481 4.320 0.358 0.000 0.204 46 K C 1.988 178.710 176.600 0.203 0.000 1.052 46 K CA 0.659 57.020 56.287 0.123 0.000 0.945 46 K CB -0.194 32.374 32.500 0.112 0.000 0.722 46 K HN -0.008 nan 8.250 nan 0.000 0.443 47 F N 2.620 122.655 119.950 0.143 0.000 2.095 47 F HA -0.144 4.601 4.527 0.365 0.000 0.298 47 F C -1.193 174.447 175.800 -0.268 0.000 1.104 47 F CA 1.172 59.137 58.000 -0.060 0.000 1.232 47 F CB -0.907 37.953 39.000 -0.234 0.000 0.987 47 F HN -0.021 nan 8.300 nan 0.000 0.475 48 P HA -0.165 nan 4.420 nan 0.000 0.217 48 P C 1.346 178.481 177.300 -0.275 0.000 1.150 48 P CA 1.830 64.731 63.100 -0.332 0.000 0.832 48 P CB -0.142 31.536 31.700 -0.037 0.000 0.787 49 Q N -0.421 119.278 119.800 -0.167 0.000 2.016 49 Q HA -0.109 4.446 4.340 0.358 0.000 0.200 49 Q C 2.165 178.061 176.000 -0.175 0.000 0.978 49 Q CA 1.961 57.688 55.803 -0.127 0.000 0.833 49 Q CB -0.839 27.864 28.738 -0.058 0.000 0.895 49 Q HN 0.210 nan 8.270 nan 0.000 0.427 50 V N -2.159 117.638 119.914 -0.195 0.000 2.548 50 V HA -0.004 4.331 4.120 0.358 0.000 0.249 50 V C 2.050 177.929 176.094 -0.358 0.000 1.055 50 V CA 1.509 63.680 62.300 -0.215 0.000 1.065 50 V CB -0.942 30.806 31.823 -0.125 0.000 0.681 50 V HN 0.271 nan 8.190 nan 0.000 0.462 51 A N 0.694 123.147 122.820 -0.612 0.000 2.014 51 A HA 0.229 4.764 4.320 0.358 0.000 0.218 51 A C 2.439 179.782 177.584 -0.402 0.000 1.163 51 A CA 1.726 53.363 52.037 -0.667 0.000 0.652 51 A CB -0.880 17.392 19.000 -1.212 0.000 0.808 51 A HN 0.955 nan 8.150 nan 0.000 0.449 52 A N -0.152 122.470 122.820 -0.330 0.000 2.019 52 A HA -0.071 4.464 4.320 0.358 0.000 0.219 52 A C 2.178 179.667 177.584 -0.159 0.000 1.164 52 A CA 2.145 54.058 52.037 -0.207 0.000 0.644 52 A CB -0.990 17.915 19.000 -0.158 0.000 0.805 52 A HN 0.784 nan 8.150 nan 0.000 0.449 53 T N -5.003 109.452 114.554 -0.165 0.000 3.122 53 T HA 0.430 4.995 4.350 0.358 0.000 0.250 53 T C 1.198 175.823 174.700 -0.125 0.000 1.067 53 T CA 0.988 63.014 62.100 -0.123 0.000 0.966 53 T CB 0.105 68.912 68.868 -0.102 0.000 1.002 53 T HN 1.668 nan 8.240 nan 0.000 0.542 54 G N 0.851 109.555 108.800 -0.160 0.000 2.141 54 G HA2 -0.173 4.002 3.960 0.358 0.000 0.242 54 G HA3 -0.173 4.002 3.960 0.358 0.000 0.242 54 G C -0.306 174.500 174.900 -0.157 0.000 0.982 54 G CA 0.147 45.159 45.100 -0.147 0.000 0.662 54 G HN 0.592 nan 8.290 nan 0.000 0.527 55 D N -0.312 119.973 120.400 -0.191 0.000 2.624 55 D HA 0.675 5.530 4.640 0.358 0.000 0.257 55 D C 0.956 177.086 176.300 -0.283 0.000 1.167 55 D CA 0.709 54.598 54.000 -0.185 0.000 1.086 55 D CB 1.178 41.899 40.800 -0.132 0.000 1.210 55 D HN 1.372 nan 8.370 nan 0.000 0.631 56 G N 0.381 109.008 108.800 -0.287 0.000 2.610 56 G HA2 -0.081 4.094 3.960 0.358 0.000 0.304 56 G HA3 -0.081 4.094 3.960 0.358 0.000 0.304 56 G C -2.873 171.708 174.900 -0.531 0.000 1.309 56 G CA -0.801 43.991 45.100 -0.514 0.000 0.906 56 G HN 0.396 nan 8.290 nan 0.000 0.521 57 P HA 0.319 nan 4.420 nan 0.000 0.276 57 P C -0.025 177.106 177.300 -0.281 0.000 1.252 57 P CA -0.149 62.583 63.100 -0.614 0.000 0.802 57 P CB 1.078 32.162 31.700 -1.027 0.000 1.035 58 D N 0.244 120.534 120.400 -0.183 0.000 2.149 58 D HA 0.051 4.906 4.640 0.358 0.000 0.201 58 D C 0.672 176.913 176.300 -0.098 0.000 0.972 58 D CA 1.395 55.326 54.000 -0.116 0.000 0.835 58 D CB 0.325 41.066 40.800 -0.097 0.000 0.966 58 D HN 0.359 nan 8.370 nan 0.000 0.476 59 I N 0.821 121.334 120.570 -0.095 0.000 2.582 59 I HA 0.359 4.744 4.170 0.358 0.000 0.292 59 I C -0.691 175.407 176.117 -0.032 0.000 1.066 59 I CA -0.789 60.467 61.300 -0.074 0.000 1.053 59 I CB 3.215 41.211 38.000 -0.008 0.000 1.241 59 I HN -0.208 nan 8.210 nan 0.000 0.421 60 I N 4.954 125.446 120.570 -0.130 0.000 2.545 60 I HA 0.516 4.901 4.170 0.358 0.000 0.292 60 I C -1.591 174.637 176.117 0.186 0.000 1.040 60 I CA -0.427 60.886 61.300 0.021 0.000 1.068 60 I CB 1.628 39.371 38.000 -0.429 0.000 1.251 60 I HN 0.323 nan 8.210 nan 0.000 0.424 61 F N 7.492 127.664 119.950 0.371 0.000 2.458 61 F HA 0.589 5.325 4.527 0.349 0.000 0.336 61 F C -0.531 175.552 175.800 0.472 0.000 1.114 61 F CA -0.211 58.022 58.000 0.388 0.000 0.987 61 F CB 1.433 40.589 39.000 0.259 0.000 1.130 61 F HN 0.424 nan 8.300 nan 0.000 0.458 62 W N 1.699 123.109 121.300 0.184 0.000 3.057 62 W HA 0.570 5.457 4.660 0.379 0.000 0.328 62 W C -1.302 175.007 176.519 -0.350 0.000 1.232 62 W CA -1.380 55.943 57.345 -0.036 0.000 1.187 62 W CB 1.456 30.947 29.460 0.051 0.000 1.417 62 W HN 0.661 nan 8.180 nan 0.000 0.569 63 A N 1.676 124.191 122.820 -0.509 0.000 2.561 63 A HA -0.014 4.521 4.320 0.358 0.000 0.234 63 A C 1.041 178.393 177.584 -0.387 0.000 1.055 63 A CA 1.373 53.212 52.037 -0.330 0.000 0.756 63 A CB -0.178 18.634 19.000 -0.314 0.000 0.986 63 A HN 0.835 nan 8.150 nan 0.000 0.505 64 H N 0.966 119.826 119.070 -0.350 0.000 2.456 64 H HA -0.156 4.575 4.556 0.292 0.000 0.296 64 H C 1.276 176.499 175.328 -0.174 0.000 1.079 64 H CA 1.454 57.281 56.048 -0.369 0.000 1.322 64 H CB -0.067 29.615 29.762 -0.134 0.000 1.388 64 H HN 0.753 nan 8.280 nan 0.000 0.538 65 D N 0.748 120.611 120.400 -0.896 0.000 2.178 65 D HA -0.215 4.640 4.640 0.358 0.000 0.201 65 D C 2.098 178.263 176.300 -0.225 0.000 0.980 65 D CA 0.933 54.630 54.000 -0.504 0.000 0.842 65 D CB -0.320 40.223 40.800 -0.428 0.000 0.948 65 D HN 0.300 nan 8.370 nan 0.000 0.472 66 R N -0.343 120.028 120.500 -0.215 0.000 2.189 66 R HA -0.004 4.551 4.340 0.358 0.000 0.218 66 R C 1.852 177.900 176.300 -0.421 0.000 1.074 66 R CA 0.412 56.339 56.100 -0.288 0.000 0.991 66 R CB -0.763 29.371 30.300 -0.277 0.000 0.883 66 R HN 0.104 nan 8.270 nan 0.000 0.457 67 F N -0.716 118.992 119.950 -0.403 0.000 2.365 67 F HA 0.163 4.924 4.527 0.390 0.000 0.300 67 F C 2.175 177.807 175.800 -0.280 0.000 1.090 67 F CA 0.898 58.710 58.000 -0.314 0.000 1.408 67 F CB -1.160 37.817 39.000 -0.038 0.000 1.060 67 F HN 0.186 nan 8.300 nan 0.000 0.534 68 G N -0.001 108.756 108.800 -0.071 0.000 2.418 68 G HA2 -0.164 4.011 3.960 0.358 0.000 0.217 68 G HA3 -0.164 4.011 3.960 0.358 0.000 0.217 68 G C 2.075 176.702 174.900 -0.454 0.000 1.158 68 G CA 0.812 45.735 45.100 -0.295 0.000 0.771 68 G HN 0.462 nan 8.290 nan 0.000 0.545 69 G N -0.166 108.499 108.800 -0.225 0.000 2.422 69 G HA2 -0.164 4.011 3.960 0.358 0.000 0.218 69 G HA3 -0.164 4.011 3.960 0.358 0.000 0.218 69 G C 1.630 176.529 174.900 -0.002 0.000 1.146 69 G CA 0.965 45.995 45.100 -0.116 0.000 0.769 69 G HN 0.368 nan 8.290 nan 0.000 0.547 70 Y N 1.222 121.483 120.300 -0.064 0.000 2.200 70 Y HA 0.094 4.864 4.550 0.367 0.000 0.290 70 Y C 3.106 178.928 175.900 -0.131 0.000 1.137 70 Y CA 0.061 58.140 58.100 -0.035 0.000 1.163 70 Y CB -1.192 37.283 38.460 0.024 0.000 0.988 70 Y HN 0.262 nan 8.280 nan 0.000 0.518 71 A N -0.312 122.438 122.820 -0.116 0.000 1.972 71 A HA -0.185 4.350 4.320 0.358 0.000 0.219 71 A C 2.213 179.668 177.584 -0.214 0.000 1.169 71 A CA 1.338 53.241 52.037 -0.224 0.000 0.635 71 A CB -0.527 18.221 19.000 -0.420 0.000 0.810 71 A HN 0.303 nan 8.150 nan 0.000 0.446 72 Q N 0.108 119.714 119.800 -0.324 0.000 2.135 72 Q HA -0.086 4.469 4.340 0.358 0.000 0.204 72 Q C 1.637 177.649 176.000 0.019 0.000 0.981 72 Q CA 1.738 57.507 55.803 -0.057 0.000 0.856 72 Q CB -0.279 28.442 28.738 -0.029 0.000 0.902 72 Q HN 0.564 nan 8.270 nan 0.000 0.425 73 S N -1.220 114.480 115.700 0.001 0.000 2.577 73 S HA 0.231 4.917 4.470 0.358 0.000 0.219 73 S C 0.806 175.401 174.600 -0.010 0.000 0.962 73 S CA 0.482 58.685 58.200 0.005 0.000 0.921 73 S CB 0.490 63.691 63.200 0.002 0.000 0.789 73 S HN 0.565 nan 8.310 nan 0.000 0.497 74 G N 1.644 110.444 108.800 -0.001 0.000 2.198 74 G HA2 -0.243 3.932 3.960 0.358 0.000 0.260 74 G HA3 -0.243 3.932 3.960 0.358 0.000 0.260 74 G C 0.506 175.389 174.900 -0.029 0.000 1.025 74 G CA 0.384 45.481 45.100 -0.006 0.000 0.769 74 G HN 0.543 nan 8.290 nan 0.000 0.507 75 L N -1.292 119.917 121.223 -0.024 0.000 2.509 75 L HA 0.360 4.915 4.340 0.358 0.000 0.222 75 L C 1.270 178.144 176.870 0.005 0.000 1.123 75 L CA 0.409 55.219 54.840 -0.050 0.000 0.856 75 L CB -0.044 41.972 42.059 -0.072 0.000 0.985 75 L HN 0.232 nan 8.230 nan 0.000 0.456 76 L N 0.018 121.239 121.223 -0.004 0.000 2.346 76 L HA 0.620 5.175 4.340 0.358 0.000 0.276 76 L C 0.133 176.989 176.870 -0.023 0.000 1.006 76 L CA -0.635 54.183 54.840 -0.037 0.000 0.817 76 L CB 1.849 43.847 42.059 -0.102 0.000 1.272 76 L HN -0.114 nan 8.230 nan 0.000 0.421 77 A N 1.985 124.790 122.820 -0.024 0.000 2.340 77 A HA 0.251 4.786 4.320 0.358 0.000 0.268 77 A C -0.009 177.574 177.584 -0.002 0.000 1.100 77 A CA -0.319 51.713 52.037 -0.009 0.000 0.803 77 A CB 0.464 19.461 19.000 -0.005 0.000 1.043 77 A HN 0.799 nan 8.150 nan 0.000 0.488 78 E N 1.851 122.055 120.200 0.006 0.000 2.324 78 E HA 0.323 4.888 4.350 0.358 0.000 0.271 78 E C -0.101 176.493 176.600 -0.009 0.000 1.028 78 E CA -0.350 56.053 56.400 0.006 0.000 0.890 78 E CB 0.246 29.953 29.700 0.011 0.000 1.004 78 E HN 0.554 nan 8.360 nan 0.000 0.431 79 I N 1.565 122.111 120.570 -0.039 0.000 2.713 79 I HA 0.322 4.707 4.170 0.358 0.000 0.300 79 I C 0.411 176.487 176.117 -0.070 0.000 1.009 79 I CA -0.631 60.628 61.300 -0.068 0.000 1.305 79 I CB 1.647 39.492 38.000 -0.259 0.000 1.430 79 I HN 0.466 nan 8.210 nan 0.000 0.546 80 T N 0.351 114.887 114.554 -0.029 0.000 3.393 80 T HA 0.433 4.998 4.350 0.358 0.000 0.255 80 T C -2.245 172.443 174.700 -0.020 0.000 1.008 80 T CA -1.255 60.829 62.100 -0.027 0.000 1.053 80 T CB -0.575 68.293 68.868 -0.000 0.000 1.120 80 T HN 0.582 nan 8.240 nan 0.000 0.538 81 P HA 0.255 nan 4.420 nan 0.000 0.276 81 P C -0.325 176.972 177.300 -0.004 0.000 1.230 81 P CA -0.072 63.034 63.100 0.009 0.000 0.776 81 P CB 0.925 32.693 31.700 0.114 0.000 0.888 82 D N 1.652 122.085 120.400 0.054 0.000 2.398 82 D HA 0.031 4.886 4.640 0.358 0.000 0.247 82 D C 1.203 177.518 176.300 0.025 0.000 1.227 82 D CA -0.523 53.494 54.000 0.028 0.000 0.980 82 D CB 0.775 41.601 40.800 0.043 0.000 1.106 82 D HN 0.295 nan 8.370 nan 0.000 0.493 83 K N -0.187 120.205 120.400 -0.014 0.000 2.152 83 K HA -0.206 4.329 4.320 0.358 0.000 0.206 83 K C 1.844 178.446 176.600 0.003 0.000 1.048 83 K CA 1.333 57.597 56.287 -0.038 0.000 0.933 83 K CB -0.394 32.084 32.500 -0.036 0.000 0.721 83 K HN 0.493 nan 8.250 nan 0.000 0.447 84 A N 0.628 123.477 122.820 0.047 0.000 1.877 84 A HA -0.152 4.383 4.320 0.358 0.000 0.216 84 A C 1.974 179.613 177.584 0.092 0.000 1.186 84 A CA 1.290 53.364 52.037 0.060 0.000 0.620 84 A CB -0.760 18.283 19.000 0.072 0.000 0.822 84 A HN 0.514 nan 8.150 nan 0.000 0.443 85 F N 0.726 120.701 119.950 0.041 0.000 2.146 85 F HA -0.165 4.575 4.527 0.356 0.000 0.298 85 F C 2.504 178.408 175.800 0.174 0.000 1.096 85 F CA 2.077 60.142 58.000 0.109 0.000 1.275 85 F CB -0.352 38.736 39.000 0.145 0.000 1.008 85 F HN 0.299 nan 8.300 nan 0.000 0.480 86 Q N -0.331 119.550 119.800 0.134 0.000 2.181 86 Q HA -0.266 4.289 4.340 0.358 0.000 0.205 86 Q C 1.541 177.616 176.000 0.124 0.000 0.980 86 Q CA 1.949 57.742 55.803 -0.018 0.000 0.862 86 Q CB -0.454 27.959 28.738 -0.542 0.000 0.905 86 Q HN 0.473 nan 8.270 nan 0.000 0.429 87 D N -0.008 120.397 120.400 0.009 0.000 2.350 87 D HA -0.088 4.767 4.640 0.358 0.000 0.216 87 D C 1.333 177.605 176.300 -0.047 0.000 0.968 87 D CA 0.655 54.659 54.000 0.006 0.000 0.894 87 D CB 0.274 41.068 40.800 -0.010 0.000 0.909 87 D HN 0.008 nan 8.370 nan 0.000 0.520 88 K N -0.309 120.010 120.400 -0.136 0.000 2.418 88 K HA 0.097 4.632 4.320 0.358 0.000 0.195 88 K C 0.428 176.876 176.600 -0.253 0.000 1.035 88 K CA 0.321 56.472 56.287 -0.226 0.000 1.003 88 K CB 0.611 32.891 32.500 -0.368 0.000 0.793 88 K HN 0.261 nan 8.250 nan 0.000 0.494 89 L N 0.484 121.617 121.223 -0.150 0.000 2.330 89 L HA 0.337 4.892 4.340 0.358 0.000 0.271 89 L C -0.106 176.662 176.870 -0.171 0.000 1.013 89 L CA -1.345 53.360 54.840 -0.226 0.000 0.816 89 L CB 0.434 42.311 42.059 -0.302 0.000 1.287 89 L HN -0.084 nan 8.230 nan 0.000 0.435 90 Y N 1.512 121.786 120.300 -0.043 0.000 2.717 90 Y HA -0.003 4.764 4.550 0.362 0.000 0.330 90 Y C -1.367 174.582 175.900 0.081 0.000 1.217 90 Y CA -0.970 57.174 58.100 0.075 0.000 1.506 90 Y CB -0.098 38.466 38.460 0.174 0.000 1.268 90 Y HN 0.437 nan 8.280 nan 0.000 0.561 91 P HA -0.259 nan 4.420 nan 0.000 0.216 91 P C 1.461 178.964 177.300 0.338 0.000 1.150 91 P CA 1.784 65.110 63.100 0.376 0.000 0.843 91 P CB -0.157 31.721 31.700 0.295 0.000 0.787 92 F N -0.290 119.758 119.950 0.163 0.000 2.333 92 F HA -0.132 4.588 4.527 0.323 0.000 0.300 92 F C 1.842 177.663 175.800 0.035 0.000 1.083 92 F CA 1.440 59.494 58.000 0.089 0.000 1.395 92 F CB -2.031 36.996 39.000 0.045 0.000 1.056 92 F HN -0.101 nan 8.300 nan 0.000 0.529 93 T N -3.262 110.811 114.554 -0.801 0.000 2.915 93 T HA -0.206 4.359 4.350 0.358 0.000 0.269 93 T C 1.434 175.883 174.700 -0.418 0.000 1.071 93 T CA 1.087 62.713 62.100 -0.790 0.000 1.132 93 T CB -1.189 67.183 68.868 -0.827 0.000 0.878 93 T HN 0.605 nan 8.240 nan 0.000 0.479 94 W N 1.936 123.165 121.300 -0.119 0.000 2.525 94 W HA 0.121 5.005 4.660 0.375 0.000 0.259 94 W C 1.680 178.195 176.519 -0.006 0.000 1.253 94 W CA 0.008 57.333 57.345 -0.033 0.000 1.262 94 W CB -0.038 29.427 29.460 0.008 0.000 1.122 94 W HN 0.244 nan 8.180 nan 0.000 0.607 95 D N -0.227 120.272 120.400 0.165 0.000 2.317 95 D HA -0.028 4.827 4.640 0.358 0.000 0.211 95 D C 2.015 178.302 176.300 -0.023 0.000 0.966 95 D CA 1.014 55.074 54.000 0.100 0.000 0.876 95 D CB -0.194 40.610 40.800 0.007 0.000 0.927 95 D HN 0.167 nan 8.370 nan 0.000 0.519 96 A N 0.473 123.230 122.820 -0.104 0.000 2.178 96 A HA 0.044 4.579 4.320 0.358 0.000 0.211 96 A C 1.653 179.241 177.584 0.006 0.000 1.157 96 A CA 0.349 52.238 52.037 -0.247 0.000 0.780 96 A CB 0.137 18.723 19.000 -0.689 0.000 0.828 96 A HN 0.168 nan 8.150 nan 0.000 0.476 97 V N -2.851 117.131 119.914 0.113 0.000 2.940 97 V HA 0.462 4.797 4.120 0.358 0.000 0.366 97 V C 0.055 176.311 176.094 0.270 0.000 1.353 97 V CA -0.528 61.908 62.300 0.228 0.000 1.232 97 V CB -0.744 31.199 31.823 0.200 0.000 1.278 97 V HN 0.359 nan 8.190 nan 0.000 0.546 98 R N 0.550 121.219 120.500 0.281 0.000 2.514 98 R HA 0.612 5.167 4.340 0.358 0.000 0.301 98 R C -2.077 174.427 176.300 0.340 0.000 0.962 98 R CA -0.781 55.480 56.100 0.269 0.000 0.882 98 R CB 2.029 32.471 30.300 0.236 0.000 1.143 98 R HN 0.441 nan 8.270 nan 0.000 0.452 99 Y N 4.206 124.596 120.300 0.149 0.000 2.354 99 Y HA 0.212 4.975 4.550 0.354 0.000 0.330 99 Y C -0.609 175.347 175.900 0.094 0.000 1.011 99 Y CA -0.803 57.381 58.100 0.140 0.000 1.099 99 Y CB 1.386 39.925 38.460 0.132 0.000 1.179 99 Y HN 0.848 nan 8.280 nan 0.000 0.442 100 N N 4.036 122.569 118.700 -0.279 0.000 2.727 100 N HA -0.226 4.729 4.740 0.358 0.000 0.249 100 N C 1.004 176.488 175.510 -0.043 0.000 1.048 100 N CA 1.716 54.668 53.050 -0.163 0.000 0.714 100 N CB -1.103 37.336 38.487 -0.080 0.000 0.959 100 N HN 1.352 nan 8.380 nan 0.000 0.544 101 G N -1.704 107.079 108.800 -0.028 0.000 2.347 101 G HA2 -0.396 3.779 3.960 0.358 0.000 0.247 101 G HA3 -0.396 3.779 3.960 0.358 0.000 0.247 101 G C 0.201 175.120 174.900 0.033 0.000 1.037 101 G CA 1.074 46.169 45.100 -0.008 0.000 0.622 101 G HN 0.478 nan 8.290 nan 0.000 0.521 102 K N 0.799 121.236 120.400 0.061 0.000 2.249 102 K HA 0.662 5.197 4.320 0.358 0.000 0.280 102 K C 0.658 177.319 176.600 0.102 0.000 1.033 102 K CA -0.360 55.968 56.287 0.067 0.000 0.946 102 K CB 1.018 33.560 32.500 0.071 0.000 1.005 102 K HN 0.278 nan 8.250 nan 0.000 0.469 103 L N 4.470 125.731 121.223 0.064 0.000 2.361 103 L HA 0.108 4.663 4.340 0.358 0.000 0.278 103 L C 0.496 177.407 176.870 0.069 0.000 1.113 103 L CA -0.122 54.769 54.840 0.086 0.000 0.849 103 L CB 0.173 42.243 42.059 0.020 0.000 1.155 103 L HN 0.685 nan 8.230 nan 0.000 0.452 104 I N 0.555 121.195 120.570 0.116 0.000 4.050 104 I HA 0.664 5.049 4.170 0.358 0.000 0.327 104 I C 0.199 176.354 176.117 0.063 0.000 1.473 104 I CA -0.335 61.011 61.300 0.075 0.000 1.124 104 I CB 0.359 38.417 38.000 0.097 0.000 1.129 104 I HN 0.413 nan 8.210 nan 0.000 0.428 105 A N -0.337 122.538 122.820 0.092 0.000 2.567 105 A HA 0.709 5.244 4.320 0.358 0.000 0.291 105 A C -2.110 175.519 177.584 0.075 0.000 1.048 105 A CA -0.555 51.568 52.037 0.143 0.000 0.661 105 A CB 0.405 19.662 19.000 0.428 0.000 1.288 105 A HN 0.089 nan 8.150 nan 0.000 0.424 106 Y N 0.678 121.073 120.300 0.159 0.000 2.335 106 Y HA 0.485 5.248 4.550 0.354 0.000 0.339 106 Y C -2.245 173.630 175.900 -0.042 0.000 0.987 106 Y CA -1.860 56.299 58.100 0.098 0.000 1.140 106 Y CB 1.436 39.968 38.460 0.119 0.000 1.173 106 Y HN 0.384 nan 8.280 nan 0.000 0.486 107 P HA 0.078 nan 4.420 nan 0.000 0.271 107 P C -0.078 177.188 177.300 -0.056 0.000 1.216 107 P CA 0.224 63.213 63.100 -0.185 0.000 0.776 107 P CB 1.121 32.528 31.700 -0.488 0.000 0.881 108 I N 0.810 121.389 120.570 0.015 0.000 3.534 108 I HA 0.325 4.710 4.170 0.358 0.000 0.251 108 I C 0.942 177.095 176.117 0.060 0.000 1.136 108 I CA 0.414 61.769 61.300 0.090 0.000 1.475 108 I CB -1.056 37.075 38.000 0.219 0.000 1.526 108 I HN 0.265 nan 8.210 nan 0.000 0.454 109 A N 0.826 123.674 122.820 0.047 0.000 2.485 109 A HA 0.780 5.315 4.320 0.358 0.000 0.292 109 A C -1.132 176.462 177.584 0.017 0.000 1.147 109 A CA -0.383 51.680 52.037 0.043 0.000 0.750 109 A CB 2.106 21.138 19.000 0.053 0.000 1.331 109 A HN -0.096 nan 8.150 nan 0.000 0.419 110 V N 0.660 120.598 119.914 0.040 0.000 2.588 110 V HA 0.624 4.959 4.120 0.358 0.000 0.304 110 V C -0.441 175.706 176.094 0.087 0.000 1.042 110 V CA -0.396 61.943 62.300 0.064 0.000 0.877 110 V CB 1.603 33.484 31.823 0.096 0.000 0.996 110 V HN 0.979 nan 8.190 nan 0.000 0.425 111 E N 2.657 122.931 120.200 0.124 0.000 2.292 111 E HA 0.836 5.401 4.350 0.358 0.000 0.272 111 E C -1.057 175.665 176.600 0.203 0.000 0.881 111 E CA -0.457 56.026 56.400 0.137 0.000 0.754 111 E CB 2.287 32.081 29.700 0.157 0.000 1.201 111 E HN 0.980 nan 8.360 nan 0.000 0.425 112 A N 3.565 126.485 122.820 0.167 0.000 2.610 112 A HA 0.496 5.031 4.320 0.358 0.000 0.291 112 A C -1.433 176.216 177.584 0.109 0.000 1.086 112 A CA -0.766 51.379 52.037 0.180 0.000 0.677 112 A CB 0.791 19.864 19.000 0.122 0.000 1.278 112 A HN 0.599 nan 8.150 nan 0.000 0.414 113 L N 1.011 122.295 121.223 0.102 0.000 2.464 113 L HA 0.506 5.061 4.340 0.358 0.000 0.264 113 L C 0.577 177.465 176.870 0.030 0.000 1.199 113 L CA 0.094 54.965 54.840 0.053 0.000 0.818 113 L CB 1.165 43.260 42.059 0.061 0.000 1.102 113 L HN 0.738 nan 8.230 nan 0.000 0.473 114 S N 0.913 116.630 115.700 0.029 0.000 2.697 114 S HA 0.551 5.236 4.470 0.358 0.000 0.289 114 S C -1.213 173.380 174.600 -0.013 0.000 1.149 114 S CA -0.628 57.587 58.200 0.025 0.000 0.850 114 S CB 2.012 65.263 63.200 0.084 0.000 1.151 114 S HN 0.360 nan 8.310 nan 0.000 0.491 115 L N 2.256 123.455 121.223 -0.040 0.000 2.276 115 L HA 0.604 5.159 4.340 0.358 0.000 0.286 115 L C -1.299 175.568 176.870 -0.005 0.000 1.061 115 L CA 0.125 54.917 54.840 -0.079 0.000 0.807 115 L CB -0.025 41.953 42.059 -0.134 0.000 1.177 115 L HN 0.541 nan 8.230 nan 0.000 0.429 116 I N 6.260 126.779 120.570 -0.085 0.000 2.404 116 I HA 0.396 4.781 4.170 0.358 0.000 0.293 116 I C -0.965 175.110 176.117 -0.071 0.000 0.992 116 I CA -0.773 60.445 61.300 -0.137 0.000 1.149 116 I CB 1.304 39.052 38.000 -0.420 0.000 1.315 116 I HN 0.640 nan 8.210 nan 0.000 0.446 117 Y N 3.958 124.274 120.300 0.027 0.000 2.581 117 Y HA 0.519 5.282 4.550 0.355 0.000 0.345 117 Y C -0.811 175.346 175.900 0.429 0.000 1.036 117 Y CA -1.596 56.642 58.100 0.229 0.000 1.042 117 Y CB 0.853 39.361 38.460 0.079 0.000 1.289 117 Y HN 0.433 nan 8.280 nan 0.000 0.471 118 N N 2.284 121.219 118.700 0.391 0.000 2.437 118 N HA 0.156 5.111 4.740 0.358 0.000 0.243 118 N C 0.033 175.601 175.510 0.097 0.000 1.041 118 N CA -0.145 52.962 53.050 0.094 0.000 0.940 118 N CB 1.031 39.457 38.487 -0.101 0.000 1.133 118 N HN 0.885 nan 8.380 nan 0.000 0.506 119 K N 1.811 122.196 120.400 -0.025 0.000 2.209 119 K HA -0.109 4.426 4.320 0.358 0.000 0.204 119 K C 0.434 177.066 176.600 0.053 0.000 1.048 119 K CA 1.090 57.412 56.287 0.060 0.000 0.940 119 K CB 0.358 32.834 32.500 -0.040 0.000 0.729 119 K HN 0.498 nan 8.250 nan 0.000 0.451 120 D N 0.832 121.236 120.400 0.007 0.000 2.123 120 D HA -0.077 4.778 4.640 0.358 0.000 0.200 120 D C 1.870 178.177 176.300 0.011 0.000 0.976 120 D CA 0.992 54.991 54.000 -0.003 0.000 0.831 120 D CB -0.010 40.773 40.800 -0.028 0.000 0.974 120 D HN 0.135 nan 8.370 nan 0.000 0.469 121 L N -0.621 120.611 121.223 0.016 0.000 2.209 121 L HA 0.059 4.614 4.340 0.358 0.000 0.207 121 L C 0.553 177.453 176.870 0.050 0.000 1.094 121 L CA 0.331 55.184 54.840 0.022 0.000 0.790 121 L CB 0.348 42.414 42.059 0.011 0.000 0.932 121 L HN -0.032 nan 8.230 nan 0.000 0.447 122 L N 0.560 121.842 121.223 0.098 0.000 2.492 122 L HA 0.328 4.883 4.340 0.358 0.000 0.259 122 L C -2.009 174.958 176.870 0.163 0.000 1.229 122 L CA -1.066 53.838 54.840 0.106 0.000 0.903 122 L CB 1.141 43.272 42.059 0.120 0.000 1.114 122 L HN -0.270 nan 8.230 nan 0.000 0.494 123 P HA -0.018 nan 4.420 nan 0.000 0.230 123 P C -0.449 176.873 177.300 0.037 0.000 1.158 123 P CA 0.705 63.880 63.100 0.125 0.000 0.769 123 P CB 0.282 32.018 31.700 0.059 0.000 0.807 124 N N 1.294 119.966 118.700 -0.047 0.000 2.841 124 N HA 0.206 5.161 4.740 0.358 0.000 0.257 124 N C -2.495 172.888 175.510 -0.211 0.000 1.396 124 N CA -1.177 51.793 53.050 -0.133 0.000 0.823 124 N CB 1.185 39.623 38.487 -0.080 0.000 1.162 124 N HN 0.227 nan 8.380 nan 0.000 0.503 125 P HA 0.111 nan 4.420 nan 0.000 0.266 125 P C -2.513 174.614 177.300 -0.288 0.000 1.195 125 P CA -0.605 62.239 63.100 -0.428 0.000 0.768 125 P CB 0.062 31.256 31.700 -0.843 0.000 0.838 126 P HA 0.080 nan 4.420 nan 0.000 0.268 126 P C 0.419 177.595 177.300 -0.207 0.000 1.204 126 P CA -0.046 62.944 63.100 -0.183 0.000 0.768 126 P CB 0.783 32.386 31.700 -0.162 0.000 0.842 127 K N 0.550 120.855 120.400 -0.158 0.000 2.361 127 K HA 0.087 4.622 4.320 0.358 0.000 0.196 127 K C 1.069 177.587 176.600 -0.136 0.000 1.039 127 K CA 0.781 56.979 56.287 -0.148 0.000 1.001 127 K CB -0.145 32.288 32.500 -0.112 0.000 0.795 127 K HN 0.660 nan 8.250 nan 0.000 0.495 128 T N -4.268 110.214 114.554 -0.119 0.000 2.907 128 T HA 0.309 4.874 4.350 0.358 0.000 0.292 128 T C 0.529 175.194 174.700 -0.059 0.000 1.043 128 T CA -0.878 61.184 62.100 -0.063 0.000 1.003 128 T CB 1.125 69.983 68.868 -0.016 0.000 1.084 128 T HN 0.111 nan 8.240 nan 0.000 0.483 129 W N 0.701 121.954 121.300 -0.078 0.000 2.402 129 W HA 0.096 4.965 4.660 0.348 0.000 0.286 129 W C 2.149 178.670 176.519 0.004 0.000 1.221 129 W CA 0.746 58.042 57.345 -0.080 0.000 1.257 129 W CB -0.149 29.133 29.460 -0.297 0.000 1.120 129 W HN 0.823 nan 8.180 nan 0.000 0.551 130 E N 0.278 120.567 120.200 0.149 0.000 2.209 130 E HA -0.242 4.323 4.350 0.358 0.000 0.196 130 E C 1.790 178.530 176.600 0.233 0.000 0.993 130 E CA 1.719 58.255 56.400 0.227 0.000 0.819 130 E CB -0.430 29.330 29.700 0.101 0.000 0.745 130 E HN 0.501 nan 8.360 nan 0.000 0.477 131 E N 0.244 120.520 120.200 0.126 0.000 2.489 131 E HA -0.007 4.558 4.350 0.358 0.000 0.193 131 E C 1.562 178.193 176.600 0.051 0.000 1.057 131 E CA 0.085 56.526 56.400 0.068 0.000 0.866 131 E CB -0.048 29.659 29.700 0.011 0.000 0.916 131 E HN 0.298 nan 8.360 nan 0.000 0.500 132 I N 1.382 122.015 120.570 0.106 0.000 2.439 132 I HA -0.099 4.286 4.170 0.358 0.000 0.251 132 I C -0.618 175.453 176.117 -0.077 0.000 1.139 132 I CA 0.457 61.785 61.300 0.047 0.000 1.438 132 I CB -0.898 37.180 38.000 0.130 0.000 1.085 132 I HN 0.094 nan 8.210 nan 0.000 0.427 133 P HA -0.175 nan 4.420 nan 0.000 0.215 133 P C 1.595 178.709 177.300 -0.310 0.000 1.157 133 P CA 1.819 64.574 63.100 -0.575 0.000 0.868 133 P CB 0.020 31.534 31.700 -0.309 0.000 0.788 134 A N -0.707 122.055 122.820 -0.096 0.000 1.902 134 A HA -0.186 4.349 4.320 0.358 0.000 0.217 134 A C 2.138 179.709 177.584 -0.021 0.000 1.181 134 A CA 1.502 53.523 52.037 -0.025 0.000 0.623 134 A CB -1.698 17.304 19.000 0.004 0.000 0.818 134 A HN 0.156 nan 8.150 nan 0.000 0.443 135 L N 0.330 121.535 121.223 -0.030 0.000 2.046 135 L HA -0.152 4.403 4.340 0.358 0.000 0.208 135 L C 1.876 178.745 176.870 -0.001 0.000 1.077 135 L CA 2.776 57.608 54.840 -0.014 0.000 0.747 135 L CB -0.737 41.310 42.059 -0.019 0.000 0.896 135 L HN 0.489 nan 8.230 nan 0.000 0.432 136 D N -0.780 119.609 120.400 -0.018 0.000 2.117 136 D HA -0.209 4.646 4.640 0.358 0.000 0.197 136 D C 2.087 178.435 176.300 0.080 0.000 0.987 136 D CA 1.401 55.425 54.000 0.040 0.000 0.829 136 D CB 0.050 40.885 40.800 0.057 0.000 0.961 136 D HN 0.336 nan 8.370 nan 0.000 0.460 137 K N 0.069 120.517 120.400 0.079 0.000 2.097 137 K HA -0.135 4.400 4.320 0.358 0.000 0.206 137 K C 2.192 178.824 176.600 0.053 0.000 1.049 137 K CA 1.053 57.395 56.287 0.090 0.000 0.933 137 K CB -0.070 32.485 32.500 0.092 0.000 0.717 137 K HN 0.326 nan 8.250 nan 0.000 0.442 138 E N 0.900 121.121 120.200 0.036 0.000 2.031 138 E HA -0.150 4.415 4.350 0.358 0.000 0.193 138 E C 2.094 178.710 176.600 0.026 0.000 0.994 138 E CA 0.958 57.373 56.400 0.026 0.000 0.800 138 E CB -0.054 29.656 29.700 0.016 0.000 0.752 138 E HN 0.216 nan 8.360 nan 0.000 0.447 139 L N 0.909 122.150 121.223 0.030 0.000 2.093 139 L HA -0.168 4.387 4.340 0.358 0.000 0.208 139 L C 2.356 179.245 176.870 0.032 0.000 1.085 139 L CA 0.784 55.642 54.840 0.030 0.000 0.755 139 L CB -0.304 41.776 42.059 0.036 0.000 0.904 139 L HN 0.005 nan 8.230 nan 0.000 0.435 140 K N 0.358 120.783 120.400 0.043 0.000 2.209 140 K HA -0.085 4.450 4.320 0.358 0.000 0.204 140 K C 2.047 178.664 176.600 0.028 0.000 1.048 140 K CA 1.268 57.579 56.287 0.041 0.000 0.940 140 K CB -0.320 32.213 32.500 0.055 0.000 0.729 140 K HN 0.271 nan 8.250 nan 0.000 0.451 141 A N 1.206 124.041 122.820 0.026 0.000 2.172 141 A HA -0.111 4.424 4.320 0.358 0.000 0.216 141 A C 1.501 179.093 177.584 0.014 0.000 1.154 141 A CA 1.217 53.266 52.037 0.019 0.000 0.701 141 A CB -0.071 18.940 19.000 0.018 0.000 0.789 141 A HN 0.233 nan 8.150 nan 0.000 0.465 142 K N -1.720 118.688 120.400 0.014 0.000 2.438 142 K HA 0.326 4.861 4.320 0.358 0.000 0.205 142 K C 0.715 177.320 176.600 0.007 0.000 1.033 142 K CA 0.352 56.644 56.287 0.009 0.000 1.089 142 K CB 0.511 33.015 32.500 0.007 0.000 0.857 142 K HN 0.510 nan 8.250 nan 0.000 0.522 143 G N 2.070 110.876 108.800 0.011 0.000 2.137 143 G HA2 -0.221 3.954 3.960 0.358 0.000 0.237 143 G HA3 -0.221 3.954 3.960 0.358 0.000 0.237 143 G C -0.296 174.610 174.900 0.011 0.000 1.002 143 G CA 0.135 45.240 45.100 0.010 0.000 0.702 143 G HN 0.067 nan 8.290 nan 0.000 0.515 144 K N 0.115 120.525 120.400 0.017 0.000 2.395 144 K HA 0.769 5.304 4.320 0.358 0.000 0.247 144 K C 0.250 176.874 176.600 0.039 0.000 0.973 144 K CA -0.071 56.228 56.287 0.020 0.000 0.828 144 K CB 1.948 34.456 32.500 0.013 0.000 1.272 144 K HN 0.576 nan 8.250 nan 0.000 0.439 145 S N -0.979 114.752 115.700 0.051 0.000 2.664 145 S HA 0.616 5.301 4.470 0.358 0.000 0.304 145 S C 0.825 175.477 174.600 0.085 0.000 1.099 145 S CA -0.319 57.926 58.200 0.075 0.000 1.003 145 S CB 1.810 65.060 63.200 0.084 0.000 1.092 145 S HN 0.574 nan 8.310 nan 0.000 0.525 146 A N 0.487 123.364 122.820 0.095 0.000 1.874 146 A HA 0.437 4.972 4.320 0.358 0.000 0.214 146 A C 0.538 178.194 177.584 0.119 0.000 1.189 146 A CA 0.910 53.000 52.037 0.088 0.000 0.615 146 A CB -0.614 18.422 19.000 0.061 0.000 0.830 146 A HN 1.036 nan 8.150 nan 0.000 0.443 147 L N -1.216 120.098 121.223 0.151 0.000 2.482 147 L HA 0.708 5.263 4.340 0.358 0.000 0.263 147 L C -1.375 175.645 176.870 0.250 0.000 0.957 147 L CA -0.218 54.742 54.840 0.198 0.000 0.836 147 L CB 1.839 44.013 42.059 0.193 0.000 1.324 147 L HN 0.301 nan 8.230 nan 0.000 0.406 148 M N 6.105 125.867 119.600 0.269 0.000 2.271 148 M HA 0.587 5.282 4.480 0.358 0.000 0.285 148 M C -1.542 174.940 176.300 0.302 0.000 1.059 148 M CA -0.393 55.044 55.300 0.229 0.000 0.940 148 M CB 1.951 34.631 32.600 0.133 0.000 1.636 148 M HN 0.598 nan 8.290 nan 0.000 0.460 149 F N 0.275 120.256 119.950 0.052 0.000 2.662 149 F HA 0.595 5.335 4.527 0.356 0.000 0.312 149 F C -0.666 175.120 175.800 -0.023 0.000 1.113 149 F CA -1.400 56.611 58.000 0.017 0.000 0.951 149 F CB 0.804 39.884 39.000 0.135 0.000 1.344 149 F HN 0.463 nan 8.300 nan 0.000 0.462 150 N N 1.813 120.416 118.700 -0.160 0.000 2.417 150 N HA 0.094 5.049 4.740 0.358 0.000 0.272 150 N C 0.193 175.560 175.510 -0.239 0.000 1.304 150 N CA 0.209 53.077 53.050 -0.303 0.000 0.906 150 N CB 0.304 38.411 38.487 -0.634 0.000 1.135 150 N HN 0.799 nan 8.380 nan 0.000 0.483 151 L N 2.129 123.186 121.223 -0.277 0.000 2.607 151 L HA 0.091 4.646 4.340 0.358 0.000 0.228 151 L C 1.480 178.329 176.870 -0.035 0.000 1.123 151 L CA 0.081 54.793 54.840 -0.212 0.000 0.890 151 L CB 0.024 41.923 42.059 -0.267 0.000 1.103 151 L HN 0.441 nan 8.230 nan 0.000 0.468 152 Q N -0.014 119.779 119.800 -0.010 0.000 2.331 152 Q HA 0.111 4.666 4.340 0.358 0.000 0.203 152 Q C 0.223 176.283 176.000 0.099 0.000 0.944 152 Q CA 0.735 56.555 55.803 0.029 0.000 0.892 152 Q CB 0.385 29.128 28.738 0.010 0.000 0.983 152 Q HN 0.338 nan 8.270 nan 0.000 0.482 153 E N 0.428 120.748 120.200 0.200 0.000 2.176 153 E HA 0.217 4.782 4.350 0.358 0.000 0.267 153 E C -1.950 174.922 176.600 0.455 0.000 0.893 153 E CA -2.156 54.426 56.400 0.304 0.000 0.761 153 E CB 1.850 31.780 29.700 0.384 0.000 1.133 153 E HN -0.181 nan 8.360 nan 0.000 0.409 154 P HA -0.189 nan 4.420 nan 0.000 0.217 154 P C 1.307 179.047 177.300 0.734 0.000 1.148 154 P CA 1.058 64.481 63.100 0.539 0.000 0.828 154 P CB 0.013 32.028 31.700 0.525 0.000 0.783 155 Y N -0.732 119.895 120.300 0.546 0.000 2.193 155 Y HA -0.232 4.444 4.550 0.210 0.000 0.285 155 Y C 1.750 177.871 175.900 0.368 0.000 1.166 155 Y CA 1.668 60.053 58.100 0.475 0.000 1.181 155 Y CB -0.759 37.709 38.460 0.013 0.000 0.976 155 Y HN -0.138 nan 8.280 nan 0.000 0.520 156 F N -1.102 119.199 119.950 0.586 0.000 2.473 156 F HA -0.019 4.755 4.527 0.412 0.000 0.294 156 F C 2.457 178.590 175.800 0.555 0.000 1.103 156 F CA 1.263 59.594 58.000 0.553 0.000 1.442 156 F CB -0.548 38.838 39.000 0.643 0.000 1.097 156 F HN 0.077 nan 8.300 nan 0.000 0.547 157 T N -3.739 111.223 114.554 0.680 0.000 3.037 157 T HA -0.138 4.427 4.350 0.358 0.000 0.252 157 T C 1.886 176.803 174.700 0.363 0.000 1.073 157 T CA -0.016 62.408 62.100 0.541 0.000 1.091 157 T CB -0.734 68.370 68.868 0.393 0.000 0.935 157 T HN 0.486 nan 8.240 nan 0.000 0.488 158 W N 2.767 124.187 121.300 0.200 0.000 2.325 158 W HA -0.077 4.791 4.660 0.347 0.000 0.299 158 W C -1.615 174.862 176.519 -0.070 0.000 1.215 158 W CA 0.974 58.366 57.345 0.078 0.000 1.244 158 W CB -0.988 28.537 29.460 0.107 0.000 1.140 158 W HN 0.290 nan 8.180 nan 0.000 0.523 159 P HA -0.260 nan 4.420 nan 0.000 0.216 159 P C 2.034 179.203 177.300 -0.219 0.000 1.154 159 P CA 1.918 64.945 63.100 -0.123 0.000 0.865 159 P CB -0.529 31.178 31.700 0.012 0.000 0.789 160 L N -1.248 119.817 121.223 -0.263 0.000 2.072 160 L HA -0.094 4.461 4.340 0.358 0.000 0.205 160 L C 2.213 178.737 176.870 -0.576 0.000 1.079 160 L CA 1.528 56.025 54.840 -0.572 0.000 0.752 160 L CB -0.542 40.955 42.059 -0.937 0.000 0.906 160 L HN -0.078 nan 8.230 nan 0.000 0.436 161 I N -0.018 120.236 120.570 -0.527 0.000 2.361 161 I HA -0.239 4.146 4.170 0.358 0.000 0.251 161 I C 2.577 178.249 176.117 -0.742 0.000 1.133 161 I CA 1.106 62.058 61.300 -0.580 0.000 1.413 161 I CB -0.369 37.330 38.000 -0.501 0.000 1.073 161 I HN 0.254 nan 8.210 nan 0.000 0.424 162 A N 0.499 122.735 122.820 -0.973 0.000 2.072 162 A HA 0.141 4.676 4.320 0.358 0.000 0.216 162 A C 2.539 179.925 177.584 -0.328 0.000 1.156 162 A CA 0.996 52.567 52.037 -0.776 0.000 0.701 162 A CB -0.486 17.971 19.000 -0.906 0.000 0.816 162 A HN 0.358 nan 8.150 nan 0.000 0.458 163 A N 0.605 123.276 122.820 -0.248 0.000 1.881 163 A HA -0.318 4.217 4.320 0.358 0.000 0.219 163 A C 1.753 179.332 177.584 -0.009 0.000 1.215 163 A CA 2.397 54.395 52.037 -0.065 0.000 0.648 163 A CB -0.774 18.252 19.000 0.043 0.000 0.832 163 A HN 0.465 nan 8.150 nan 0.000 0.455 164 D N -2.616 117.812 120.400 0.047 0.000 2.336 164 D HA 0.323 5.178 4.640 0.358 0.000 0.229 164 D C 0.970 177.266 176.300 -0.006 0.000 1.061 164 D CA 1.252 55.260 54.000 0.012 0.000 0.875 164 D CB -0.013 40.815 40.800 0.047 0.000 0.904 164 D HN 0.572 nan 8.370 nan 0.000 0.525 165 G N -1.506 107.284 108.800 -0.016 0.000 2.902 165 G HA2 -0.047 4.128 3.960 0.358 0.000 0.215 165 G HA3 -0.047 4.128 3.960 0.358 0.000 0.215 165 G C 0.697 175.638 174.900 0.068 0.000 0.976 165 G CA -0.214 44.913 45.100 0.045 0.000 0.794 165 G HN 0.482 nan 8.290 nan 0.000 0.557 166 G N 0.147 108.891 108.800 -0.094 0.000 2.569 166 G HA2 0.676 4.851 3.960 0.358 0.000 0.249 166 G HA3 0.676 4.851 3.960 0.358 0.000 0.249 166 G C -0.354 174.619 174.900 0.121 0.000 1.216 166 G CA 0.401 45.409 45.100 -0.154 0.000 0.845 166 G HN 1.460 nan 8.290 nan 0.000 0.568 167 Y N -2.745 117.769 120.300 0.356 0.000 2.641 167 Y HA 0.664 5.426 4.550 0.353 0.000 0.333 167 Y C 0.611 176.760 175.900 0.414 0.000 1.174 167 Y CA -0.784 57.593 58.100 0.461 0.000 1.057 167 Y CB 0.709 39.312 38.460 0.239 0.000 1.322 167 Y HN 0.694 nan 8.280 nan 0.000 0.457 168 A N 1.338 124.340 122.820 0.303 0.000 1.831 168 A HA 0.369 4.904 4.320 0.358 0.000 0.213 168 A C -0.326 177.018 177.584 -0.400 0.000 1.223 168 A CA 1.212 53.012 52.037 -0.395 0.000 0.604 168 A CB -0.326 18.055 19.000 -1.032 0.000 0.878 168 A HN 0.563 nan 8.150 nan 0.000 0.450 169 F N -1.261 118.843 119.950 0.257 0.000 2.556 169 F HA 0.512 5.249 4.527 0.350 0.000 0.314 169 F C -0.094 175.980 175.800 0.456 0.000 1.106 169 F CA -1.166 57.043 58.000 0.349 0.000 0.911 169 F CB 1.727 40.812 39.000 0.143 0.000 1.190 169 F HN -0.029 nan 8.300 nan 0.000 0.448 170 K N 2.398 123.097 120.400 0.498 0.000 2.416 170 K HA 0.110 4.645 4.320 0.358 0.000 0.283 170 K C -1.770 174.980 176.600 0.250 0.000 1.037 170 K CA 0.248 56.621 56.287 0.144 0.000 0.995 170 K CB -0.029 32.495 32.500 0.040 0.000 0.938 170 K HN 0.598 nan 8.250 nan 0.000 0.475 171 Y N 3.622 123.901 120.300 -0.035 0.000 2.326 171 Y HA 0.369 5.144 4.550 0.376 0.000 0.331 171 Y C -1.082 174.724 175.900 -0.157 0.000 0.962 171 Y CA -0.340 57.628 58.100 -0.219 0.000 1.167 171 Y CB 1.137 39.369 38.460 -0.381 0.000 1.148 171 Y HN 0.702 nan 8.280 nan 0.000 0.463 172 E N 5.127 125.076 120.200 -0.418 0.000 2.304 172 E HA 0.205 4.770 4.350 0.358 0.000 0.277 172 E C -0.963 175.406 176.600 -0.386 0.000 0.898 172 E CA -0.841 55.385 56.400 -0.291 0.000 0.764 172 E CB 1.524 31.139 29.700 -0.142 0.000 1.216 172 E HN 0.736 nan 8.360 nan 0.000 0.419 173 N N 1.323 119.836 118.700 -0.312 0.000 2.783 173 N HA -0.188 4.767 4.740 0.358 0.000 0.247 173 N C 0.569 175.869 175.510 -0.351 0.000 1.089 173 N CA 1.283 54.182 53.050 -0.253 0.000 0.690 173 N CB -1.062 37.321 38.487 -0.174 0.000 0.991 173 N HN 1.064 nan 8.380 nan 0.000 0.552 174 G N -1.086 107.376 108.800 -0.563 0.000 2.153 174 G HA2 -0.342 3.833 3.960 0.358 0.000 0.252 174 G HA3 -0.342 3.833 3.960 0.358 0.000 0.252 174 G C 0.026 174.554 174.900 -0.620 0.000 0.994 174 G CA 1.280 46.081 45.100 -0.499 0.000 0.698 174 G HN 0.699 nan 8.290 nan 0.000 0.521 175 K N -1.074 118.762 120.400 -0.941 0.000 2.532 175 K HA 0.684 5.219 4.320 0.358 0.000 0.265 175 K C -0.897 175.390 176.600 -0.523 0.000 0.948 175 K CA -1.024 54.944 56.287 -0.532 0.000 0.842 175 K CB 0.856 33.195 32.500 -0.268 0.000 1.392 175 K HN 0.031 nan 8.250 nan 0.000 0.436 176 Y N 0.967 121.253 120.300 -0.022 0.000 2.310 176 Y HA 0.271 5.032 4.550 0.351 0.000 0.326 176 Y C 0.069 175.976 175.900 0.013 0.000 1.151 176 Y CA -0.138 58.007 58.100 0.075 0.000 1.195 176 Y CB 1.250 39.751 38.460 0.068 0.000 1.210 176 Y HN 0.496 nan 8.280 nan 0.000 0.483 177 D N 3.202 123.751 120.400 0.249 0.000 2.454 177 D HA 0.116 4.971 4.640 0.358 0.000 0.225 177 D C 0.637 177.103 176.300 0.276 0.000 1.081 177 D CA -0.476 53.633 54.000 0.181 0.000 0.864 177 D CB 0.534 41.424 40.800 0.149 0.000 1.040 177 D HN 0.489 nan 8.370 nan 0.000 0.517 178 I N 1.620 122.296 120.570 0.177 0.000 2.657 178 I HA -0.094 4.291 4.170 0.358 0.000 0.261 178 I C 1.478 177.795 176.117 0.333 0.000 1.212 178 I CA 1.115 62.532 61.300 0.196 0.000 1.453 178 I CB -0.280 37.730 38.000 0.017 0.000 1.092 178 I HN 0.096 nan 8.210 nan 0.000 0.452 179 K N 0.466 121.010 120.400 0.240 0.000 2.404 179 K HA 0.117 4.652 4.320 0.358 0.000 0.194 179 K C 0.091 176.816 176.600 0.209 0.000 1.023 179 K CA 0.237 56.643 56.287 0.198 0.000 1.094 179 K CB -0.068 32.511 32.500 0.131 0.000 0.841 179 K HN 0.361 nan 8.250 nan 0.000 0.523 180 D N 1.325 121.891 120.400 0.277 0.000 2.485 180 D HA 0.138 4.993 4.640 0.358 0.000 0.229 180 D C -1.126 175.386 176.300 0.354 0.000 1.101 180 D CA -0.346 53.828 54.000 0.290 0.000 0.906 180 D CB 0.557 41.529 40.800 0.286 0.000 1.019 180 D HN -0.299 nan 8.370 nan 0.000 0.516 181 V N 2.204 122.218 119.914 0.167 0.000 2.513 181 V HA 0.671 5.006 4.120 0.358 0.000 0.299 181 V C 1.072 177.018 176.094 -0.247 0.000 1.035 181 V CA -0.845 61.421 62.300 -0.056 0.000 0.889 181 V CB 2.060 33.799 31.823 -0.140 0.000 0.988 181 V HN 0.585 nan 8.190 nan 0.000 0.440 182 G N 2.638 111.031 108.800 -0.677 0.000 4.873 182 G HA2 0.391 4.566 3.960 0.358 0.000 0.314 182 G HA3 0.391 4.566 3.960 0.358 0.000 0.314 182 G C 0.361 175.070 174.900 -0.319 0.000 1.426 182 G CA 0.003 44.531 45.100 -0.954 0.000 1.136 182 G HN 0.523 nan 8.290 nan 0.000 0.589 183 V N 0.316 120.166 119.914 -0.107 0.000 3.125 183 V HA 0.037 4.372 4.120 0.358 0.000 0.249 183 V C 1.656 177.748 176.094 -0.003 0.000 1.113 183 V CA 1.567 63.900 62.300 0.054 0.000 1.106 183 V CB 0.606 32.442 31.823 0.021 0.000 0.768 183 V HN 0.615 nan 8.190 nan 0.000 0.468 184 D N -0.065 120.309 120.400 -0.042 0.000 2.538 184 D HA 0.055 4.910 4.640 0.358 0.000 0.231 184 D C 0.353 176.632 176.300 -0.034 0.000 1.229 184 D CA -0.354 53.629 54.000 -0.029 0.000 0.828 184 D CB -0.662 40.126 40.800 -0.019 0.000 1.035 184 D HN 0.533 nan 8.370 nan 0.000 0.495 185 N N 0.233 118.898 118.700 -0.058 0.000 2.347 185 N HA 0.263 5.218 4.740 0.358 0.000 0.253 185 N C 1.363 176.860 175.510 -0.023 0.000 1.274 185 N CA 0.057 53.083 53.050 -0.039 0.000 0.941 185 N CB 0.491 38.947 38.487 -0.052 0.000 1.200 185 N HN -0.080 nan 8.380 nan 0.000 0.514 186 A N -0.221 122.596 122.820 -0.005 0.000 1.940 186 A HA -0.038 4.497 4.320 0.358 0.000 0.219 186 A C 2.037 179.624 177.584 0.004 0.000 1.176 186 A CA 1.974 54.013 52.037 0.003 0.000 0.631 186 A CB -1.681 17.324 19.000 0.008 0.000 0.814 186 A HN 0.824 nan 8.150 nan 0.000 0.446 187 G N -0.722 108.076 108.800 -0.003 0.000 2.402 187 G HA2 0.040 4.215 3.960 0.358 0.000 0.216 187 G HA3 0.040 4.215 3.960 0.358 0.000 0.216 187 G C 1.735 176.613 174.900 -0.037 0.000 1.162 187 G CA 1.348 46.446 45.100 -0.004 0.000 0.777 187 G HN 0.793 nan 8.290 nan 0.000 0.539 188 A N 0.612 123.381 122.820 -0.085 0.000 1.898 188 A HA 0.041 4.576 4.320 0.358 0.000 0.216 188 A C 2.229 179.766 177.584 -0.079 0.000 1.181 188 A CA 2.169 54.124 52.037 -0.137 0.000 0.620 188 A CB -0.358 18.578 19.000 -0.107 0.000 0.819 188 A HN 0.342 nan 8.150 nan 0.000 0.442 189 K N -0.139 120.241 120.400 -0.033 0.000 2.057 189 K HA -0.027 4.508 4.320 0.358 0.000 0.207 189 K C 2.108 178.718 176.600 0.017 0.000 1.049 189 K CA 1.352 57.633 56.287 -0.010 0.000 0.931 189 K CB -0.385 32.117 32.500 0.002 0.000 0.714 189 K HN 0.387 nan 8.250 nan 0.000 0.440 190 A N 0.095 122.952 122.820 0.061 0.000 1.877 190 A HA -0.082 4.453 4.320 0.358 0.000 0.216 190 A C 2.379 180.056 177.584 0.155 0.000 1.186 190 A CA 2.008 54.152 52.037 0.177 0.000 0.620 190 A CB -1.351 17.794 19.000 0.242 0.000 0.822 190 A HN 0.480 nan 8.150 nan 0.000 0.443 191 G N -0.444 108.344 108.800 -0.020 0.000 2.402 191 G HA2 -0.113 4.062 3.960 0.358 0.000 0.216 191 G HA3 -0.113 4.062 3.960 0.358 0.000 0.216 191 G C 1.470 176.166 174.900 -0.340 0.000 1.162 191 G CA 1.172 46.000 45.100 -0.454 0.000 0.777 191 G HN 0.472 nan 8.290 nan 0.000 0.539 192 L N 0.970 122.086 121.223 -0.179 0.000 2.141 192 L HA 0.061 4.616 4.340 0.358 0.000 0.209 192 L C 2.822 179.646 176.870 -0.077 0.000 1.094 192 L CA 2.247 57.019 54.840 -0.115 0.000 0.763 192 L CB -0.901 41.120 42.059 -0.062 0.000 0.908 192 L HN 0.158 nan 8.230 nan 0.000 0.437 193 T N -0.779 113.754 114.554 -0.036 0.000 2.746 193 T HA -0.208 4.357 4.350 0.358 0.000 0.267 193 T C 1.619 176.317 174.700 -0.004 0.000 1.039 193 T CA 1.821 63.921 62.100 0.000 0.000 1.142 193 T CB -0.474 68.424 68.868 0.051 0.000 0.866 193 T HN 0.376 nan 8.240 nan 0.000 0.444 194 F N 1.370 121.226 119.950 -0.156 0.000 2.146 194 F HA 0.005 4.746 4.527 0.357 0.000 0.298 194 F C 1.926 177.622 175.800 -0.172 0.000 1.096 194 F CA 0.611 58.509 58.000 -0.170 0.000 1.275 194 F CB -0.376 38.371 39.000 -0.421 0.000 1.008 194 F HN 0.028 nan 8.300 nan 0.000 0.480 195 L N -0.040 121.106 121.223 -0.128 0.000 1.994 195 L HA -0.161 4.394 4.340 0.358 0.000 0.208 195 L C 2.235 179.039 176.870 -0.110 0.000 1.071 195 L CA 1.749 56.519 54.840 -0.117 0.000 0.745 195 L CB -1.128 40.870 42.059 -0.101 0.000 0.892 195 L HN 0.046 nan 8.230 nan 0.000 0.431 196 V N -0.090 119.766 119.914 -0.097 0.000 2.407 196 V HA -0.270 4.065 4.120 0.358 0.000 0.248 196 V C 2.271 178.306 176.094 -0.098 0.000 1.055 196 V CA 1.868 64.121 62.300 -0.078 0.000 1.049 196 V CB -0.810 30.979 31.823 -0.056 0.000 0.662 196 V HN 0.456 nan 8.190 nan 0.000 0.455 197 D N -0.005 120.310 120.400 -0.143 0.000 2.144 197 D HA -0.108 4.747 4.640 0.358 0.000 0.199 197 D C 2.119 178.326 176.300 -0.155 0.000 0.984 197 D CA 1.076 54.983 54.000 -0.156 0.000 0.834 197 D CB -0.167 40.511 40.800 -0.203 0.000 0.955 197 D HN 0.345 nan 8.370 nan 0.000 0.465 198 L N 0.283 121.384 121.223 -0.203 0.000 2.083 198 L HA -0.115 4.440 4.340 0.358 0.000 0.209 198 L C 2.431 179.298 176.870 -0.005 0.000 1.083 198 L CA 0.651 55.463 54.840 -0.046 0.000 0.752 198 L CB -0.178 41.870 42.059 -0.019 0.000 0.899 198 L HN 0.036 nan 8.230 nan 0.000 0.433 199 I N 0.166 120.708 120.570 -0.046 0.000 2.286 199 I HA -0.263 4.122 4.170 0.358 0.000 0.245 199 I C 2.481 178.554 176.117 -0.073 0.000 1.104 199 I CA 1.287 62.558 61.300 -0.049 0.000 1.397 199 I CB -0.224 37.746 38.000 -0.050 0.000 1.072 199 I HN 0.318 nan 8.210 nan 0.000 0.417 200 K N 0.488 120.840 120.400 -0.079 0.000 2.366 200 K HA -0.035 4.500 4.320 0.358 0.000 0.198 200 K C 1.015 177.546 176.600 -0.116 0.000 1.044 200 K CA 1.173 57.412 56.287 -0.082 0.000 0.973 200 K CB -0.486 31.976 32.500 -0.063 0.000 0.767 200 K HN 0.370 nan 8.250 nan 0.000 0.475 201 N N 0.997 119.599 118.700 -0.163 0.000 2.383 201 N HA 0.057 5.012 4.740 0.358 0.000 0.192 201 N C -0.550 174.662 175.510 -0.497 0.000 1.141 201 N CA -0.196 52.681 53.050 -0.289 0.000 0.851 201 N CB 0.291 38.630 38.487 -0.246 0.000 0.976 201 N HN 0.090 nan 8.380 nan 0.000 0.465 202 K N -1.046 119.178 120.400 -0.294 0.000 3.407 202 K HA -0.245 4.290 4.320 0.358 0.000 0.312 202 K C -0.153 176.329 176.600 -0.197 0.000 1.302 202 K CA 0.950 57.105 56.287 -0.220 0.000 0.931 202 K CB -2.126 30.263 32.500 -0.185 0.000 1.257 202 K HN 0.617 nan 8.250 nan 0.000 0.454 203 H N -0.786 118.284 119.070 0.001 0.000 2.502 203 H HA 0.224 4.995 4.556 0.358 0.000 0.283 203 H C 1.034 176.388 175.328 0.044 0.000 1.015 203 H CA 0.835 56.900 56.048 0.027 0.000 1.298 203 H CB 0.245 30.027 29.762 0.033 0.000 1.411 203 H HN 0.123 nan 8.280 nan 0.000 0.556 204 M N -0.313 119.350 119.600 0.105 0.000 2.575 204 M HA 0.172 4.867 4.480 0.358 0.000 0.284 204 M C -1.194 175.106 176.300 0.000 0.000 1.253 204 M CA -0.560 54.779 55.300 0.064 0.000 0.861 204 M CB 3.032 35.677 32.600 0.075 0.000 1.733 204 M HN 0.028 nan 8.290 nan 0.000 0.462 205 N N -0.003 118.686 118.700 -0.019 0.000 2.408 205 N HA 0.492 5.447 4.740 0.358 0.000 0.280 205 N C 0.577 176.054 175.510 -0.055 0.000 1.002 205 N CA -0.051 52.978 53.050 -0.034 0.000 0.907 205 N CB 1.817 40.289 38.487 -0.026 0.000 1.161 205 N HN 0.810 nan 8.380 nan 0.000 0.488 206 A N 2.821 125.610 122.820 -0.051 0.000 2.084 206 A HA -0.159 4.376 4.320 0.358 0.000 0.221 206 A C 1.046 178.597 177.584 -0.056 0.000 1.161 206 A CA 1.334 53.337 52.037 -0.057 0.000 0.653 206 A CB -0.092 18.882 19.000 -0.044 0.000 0.802 206 A HN 0.782 nan 8.150 nan 0.000 0.457 207 D N -0.629 119.743 120.400 -0.048 0.000 2.349 207 D HA 0.048 4.903 4.640 0.358 0.000 0.214 207 D C -0.023 176.249 176.300 -0.048 0.000 1.063 207 D CA 0.297 54.273 54.000 -0.041 0.000 0.847 207 D CB -0.087 40.697 40.800 -0.028 0.000 0.933 207 D HN 0.210 nan 8.370 nan 0.000 0.513 208 T N 2.660 117.173 114.554 -0.068 0.000 2.867 208 T HA 0.124 4.689 4.350 0.358 0.000 0.297 208 T C 0.298 174.941 174.700 -0.095 0.000 0.989 208 T CA 0.041 62.094 62.100 -0.078 0.000 1.159 208 T CB 0.807 69.615 68.868 -0.101 0.000 0.928 208 T HN 0.229 nan 8.240 nan 0.000 0.538 209 D N 1.454 121.815 120.400 -0.066 0.000 2.666 209 D HA 0.181 5.036 4.640 0.358 0.000 0.252 209 D C 1.035 177.301 176.300 -0.057 0.000 1.143 209 D CA -0.905 53.063 54.000 -0.053 0.000 1.096 209 D CB 0.000 40.796 40.800 -0.007 0.000 1.260 209 D HN 0.344 nan 8.370 nan 0.000 0.633 210 Y N 0.432 120.642 120.300 -0.151 0.000 2.114 210 Y HA -0.188 4.573 4.550 0.352 0.000 0.284 210 Y C 2.512 178.381 175.900 -0.052 0.000 1.143 210 Y CA 2.570 60.578 58.100 -0.153 0.000 1.135 210 Y CB -0.346 38.031 38.460 -0.138 0.000 0.980 210 Y HN 0.299 nan 8.280 nan 0.000 0.499 211 S N 0.570 116.371 115.700 0.168 0.000 2.359 211 S HA -0.226 4.459 4.470 0.358 0.000 0.224 211 S C 2.049 176.654 174.600 0.008 0.000 1.035 211 S CA 1.775 60.037 58.200 0.103 0.000 1.018 211 S CB -0.610 62.654 63.200 0.106 0.000 0.876 211 S HN 0.463 nan 8.310 nan 0.000 0.448 212 I N 1.665 122.233 120.570 -0.004 0.000 2.163 212 I HA -0.268 4.117 4.170 0.358 0.000 0.243 212 I C 2.728 178.830 176.117 -0.025 0.000 1.085 212 I CA 1.281 62.574 61.300 -0.012 0.000 1.347 212 I CB -0.548 37.442 38.000 -0.016 0.000 1.044 212 I HN 0.286 nan 8.210 nan 0.000 0.408 213 A N 0.174 122.954 122.820 -0.066 0.000 1.902 213 A HA -0.268 4.267 4.320 0.358 0.000 0.217 213 A C 2.318 179.878 177.584 -0.040 0.000 1.181 213 A CA 1.932 53.939 52.037 -0.050 0.000 0.623 213 A CB -0.667 18.280 19.000 -0.088 0.000 0.818 213 A HN 0.520 nan 8.150 nan 0.000 0.443 214 E N -0.077 120.035 120.200 -0.146 0.000 2.077 214 E HA -0.127 4.438 4.350 0.358 0.000 0.193 214 E C 2.119 178.734 176.600 0.026 0.000 0.989 214 E CA 1.067 57.409 56.400 -0.097 0.000 0.800 214 E CB -0.269 29.324 29.700 -0.178 0.000 0.746 214 E HN 0.526 nan 8.360 nan 0.000 0.452 215 A N 1.366 124.194 122.820 0.013 0.000 1.858 215 A HA -0.127 4.408 4.320 0.358 0.000 0.216 215 A C 2.456 180.059 177.584 0.031 0.000 1.190 215 A CA 1.995 54.048 52.037 0.026 0.000 0.617 215 A CB -0.979 18.033 19.000 0.019 0.000 0.827 215 A HN 0.432 nan 8.150 nan 0.000 0.443 216 A N -1.396 121.448 122.820 0.040 0.000 1.908 216 A HA -0.090 4.445 4.320 0.358 0.000 0.218 216 A C 2.097 179.712 177.584 0.053 0.000 1.181 216 A CA 1.762 53.825 52.037 0.043 0.000 0.627 216 A CB -0.727 18.308 19.000 0.058 0.000 0.818 216 A HN 0.653 nan 8.150 nan 0.000 0.445 217 F N 1.138 121.073 119.950 -0.025 0.000 2.113 217 F HA -0.118 4.629 4.527 0.367 0.000 0.297 217 F C 1.986 177.764 175.800 -0.037 0.000 1.103 217 F CA 1.990 59.974 58.000 -0.028 0.000 1.248 217 F CB -0.412 38.563 39.000 -0.042 0.000 0.999 217 F HN 0.305 nan 8.300 nan 0.000 0.475 218 N N -0.231 118.503 118.700 0.056 0.000 2.520 218 N HA -0.117 4.838 4.740 0.358 0.000 0.185 218 N C 1.104 176.563 175.510 -0.086 0.000 1.068 218 N CA 0.471 53.508 53.050 -0.021 0.000 0.911 218 N CB -0.077 38.441 38.487 0.052 0.000 0.961 218 N HN 0.330 nan 8.380 nan 0.000 0.446 219 K N 0.080 120.430 120.400 -0.084 0.000 2.374 219 K HA 0.100 4.635 4.320 0.358 0.000 0.196 219 K C 0.769 177.301 176.600 -0.114 0.000 1.023 219 K CA 0.059 56.302 56.287 -0.074 0.000 1.103 219 K CB 0.757 33.235 32.500 -0.037 0.000 0.848 219 K HN 0.156 nan 8.250 nan 0.000 0.528 220 G N 2.213 110.889 108.800 -0.208 0.000 2.160 220 G HA2 -0.298 3.877 3.960 0.358 0.000 0.251 220 G HA3 -0.298 3.877 3.960 0.358 0.000 0.251 220 G C 0.465 175.279 174.900 -0.142 0.000 1.008 220 G CA 0.603 45.565 45.100 -0.230 0.000 0.724 220 G HN 0.470 nan 8.290 nan 0.000 0.514 221 E N -0.992 119.148 120.200 -0.100 0.000 2.170 221 E HA 0.094 4.659 4.350 0.358 0.000 0.191 221 E C 1.193 177.786 176.600 -0.012 0.000 0.981 221 E CA 1.056 57.432 56.400 -0.040 0.000 0.830 221 E CB 0.328 30.019 29.700 -0.014 0.000 0.775 221 E HN 0.366 nan 8.360 nan 0.000 0.470 222 T N -1.252 113.301 114.554 -0.001 0.000 2.887 222 T HA 0.475 5.040 4.350 0.358 0.000 0.288 222 T C 0.349 175.106 174.700 0.096 0.000 1.021 222 T CA -0.224 61.923 62.100 0.078 0.000 1.000 222 T CB 1.728 70.687 68.868 0.151 0.000 1.034 222 T HN 0.002 nan 8.240 nan 0.000 0.467 223 A N 4.294 127.195 122.820 0.135 0.000 2.067 223 A HA 0.411 4.946 4.320 0.358 0.000 0.217 223 A C 0.793 178.615 177.584 0.396 0.000 1.156 223 A CA 0.757 52.901 52.037 0.178 0.000 0.683 223 A CB -0.232 18.843 19.000 0.125 0.000 0.808 223 A HN 0.751 nan 8.150 nan 0.000 0.455 224 M N -2.356 117.475 119.600 0.386 0.000 2.569 224 M HA 0.464 5.159 4.480 0.358 0.000 0.279 224 M C -0.668 175.721 176.300 0.149 0.000 1.253 224 M CA -0.265 55.204 55.300 0.281 0.000 0.867 224 M CB 2.522 35.184 32.600 0.103 0.000 1.727 224 M HN 0.057 nan 8.290 nan 0.000 0.467 225 T N 0.792 115.254 114.554 -0.153 0.000 2.787 225 T HA 0.783 5.348 4.350 0.358 0.000 0.297 225 T C -2.023 172.592 174.700 -0.142 0.000 1.221 225 T CA -0.540 61.487 62.100 -0.122 0.000 1.006 225 T CB 1.517 70.220 68.868 -0.275 0.000 1.328 225 T HN 0.583 nan 8.240 nan 0.000 0.509 226 I N 3.466 124.033 120.570 -0.004 0.000 2.439 226 I HA 0.539 4.924 4.170 0.358 0.000 0.285 226 I C -0.286 175.964 176.117 0.222 0.000 1.021 226 I CA -0.698 60.612 61.300 0.017 0.000 1.091 226 I CB 1.624 39.554 38.000 -0.116 0.000 1.242 226 I HN 0.498 nan 8.210 nan 0.000 0.439 227 N N 3.017 121.796 118.700 0.132 0.000 3.106 227 N HA 0.552 5.507 4.740 0.358 0.000 0.253 227 N C -0.911 174.514 175.510 -0.142 0.000 1.506 227 N CA -0.359 52.807 53.050 0.193 0.000 0.876 227 N CB 2.452 40.983 38.487 0.073 0.000 1.452 227 N HN 0.622 nan 8.380 nan 0.000 0.542 228 G N -0.105 108.221 108.800 -0.791 0.000 2.601 228 G HA2 0.482 4.657 3.960 0.358 0.000 0.317 228 G HA3 0.482 4.657 3.960 0.358 0.000 0.317 228 G C -1.987 171.992 174.900 -1.535 0.000 1.246 228 G CA -1.146 43.048 45.100 -1.511 0.000 1.012 228 G HN 0.333 nan 8.290 nan 0.000 0.494 229 P HA -0.081 nan 4.420 nan 0.000 0.221 229 P C 1.184 177.800 177.300 -1.140 0.000 1.145 229 P CA 1.162 63.104 63.100 -1.929 0.000 0.795 229 P CB 0.030 30.857 31.700 -1.455 0.000 0.775 230 W N -0.695 120.364 121.300 -0.400 0.000 2.525 230 W HA 0.212 5.021 4.660 0.247 0.000 0.259 230 W C 1.611 178.088 176.519 -0.070 0.000 1.253 230 W CA 0.750 57.980 57.345 -0.192 0.000 1.262 230 W CB -1.630 27.762 29.460 -0.113 0.000 1.122 230 W HN -0.133 nan 8.180 nan 0.000 0.607 231 A N -0.476 122.125 122.820 -0.365 0.000 2.220 231 A HA 0.145 4.680 4.320 0.358 0.000 0.211 231 A C 1.437 179.068 177.584 0.079 0.000 1.176 231 A CA 0.323 52.359 52.037 -0.002 0.000 0.834 231 A CB -1.026 17.955 19.000 -0.033 0.000 0.868 231 A HN 0.325 nan 8.150 nan 0.000 0.488 232 W N 1.480 122.700 121.300 -0.134 0.000 2.358 232 W HA -0.187 4.704 4.660 0.384 0.000 0.303 232 W C 2.725 179.220 176.519 -0.039 0.000 1.208 232 W CA 1.203 58.476 57.345 -0.119 0.000 1.274 232 W CB -1.504 27.959 29.460 0.004 0.000 1.138 232 W HN 0.537 nan 8.180 nan 0.000 0.515 233 S N 0.084 115.916 115.700 0.221 0.000 2.382 233 S HA -0.234 4.451 4.470 0.358 0.000 0.228 233 S C 1.572 176.243 174.600 0.118 0.000 1.027 233 S CA 1.566 59.863 58.200 0.162 0.000 0.991 233 S CB -1.191 62.083 63.200 0.125 0.000 0.823 233 S HN 0.444 nan 8.310 nan 0.000 0.469 234 N N 1.260 120.024 118.700 0.106 0.000 2.166 234 N HA 0.060 5.015 4.740 0.358 0.000 0.186 234 N C 1.712 177.254 175.510 0.053 0.000 1.019 234 N CA 1.497 54.599 53.050 0.086 0.000 0.856 234 N CB -0.340 38.210 38.487 0.105 0.000 0.993 234 N HN 0.473 nan 8.380 nan 0.000 0.426 235 I N 0.973 121.544 120.570 0.001 0.000 2.353 235 I HA -0.195 4.190 4.170 0.358 0.000 0.248 235 I C 1.445 177.578 176.117 0.026 0.000 1.119 235 I CA 0.864 62.112 61.300 -0.088 0.000 1.417 235 I CB -0.305 37.392 38.000 -0.503 0.000 1.078 235 I HN 0.055 nan 8.210 nan 0.000 0.421 236 D N 0.898 121.368 120.400 0.117 0.000 2.123 236 D HA -0.158 4.697 4.640 0.358 0.000 0.196 236 D C 2.205 178.572 176.300 0.112 0.000 0.992 236 D CA 1.725 55.839 54.000 0.190 0.000 0.833 236 D CB -0.443 40.467 40.800 0.185 0.000 0.954 236 D HN 0.282 nan 8.370 nan 0.000 0.455 237 T N 0.414 115.018 114.554 0.084 0.000 2.746 237 T HA -0.141 4.424 4.350 0.358 0.000 0.267 237 T C 2.105 176.833 174.700 0.047 0.000 1.039 237 T CA 1.695 63.831 62.100 0.060 0.000 1.142 237 T CB -0.284 68.618 68.868 0.055 0.000 0.866 237 T HN 0.247 nan 8.240 nan 0.000 0.444 238 S N 0.766 116.492 115.700 0.043 0.000 2.442 238 S HA -0.112 4.573 4.470 0.358 0.000 0.236 238 S C 1.161 175.772 174.600 0.019 0.000 1.007 238 S CA 1.297 59.511 58.200 0.023 0.000 0.965 238 S CB -0.299 62.908 63.200 0.011 0.000 0.773 238 S HN 0.339 nan 8.310 nan 0.000 0.504 239 K N -0.696 119.730 120.400 0.044 0.000 3.446 239 K HA -0.083 4.452 4.320 0.358 0.000 0.312 239 K C -0.297 176.320 176.600 0.030 0.000 1.329 239 K CA 0.836 57.147 56.287 0.039 0.000 0.935 239 K CB -2.627 29.881 32.500 0.015 0.000 1.281 239 K HN 0.410 nan 8.250 nan 0.000 0.457 240 V N 1.564 121.498 119.914 0.032 0.000 2.740 240 V HA 0.013 4.348 4.120 0.358 0.000 0.303 240 V C 0.891 177.037 176.094 0.087 0.000 1.054 240 V CA -0.157 62.138 62.300 -0.009 0.000 1.106 240 V CB 1.058 32.813 31.823 -0.114 0.000 0.957 240 V HN 0.324 nan 8.190 nan 0.000 0.486 241 N N 4.464 123.169 118.700 0.009 0.000 2.555 241 N HA 0.187 5.142 4.740 0.358 0.000 0.244 241 N C -0.792 174.701 175.510 -0.028 0.000 1.114 241 N CA -0.340 52.694 53.050 -0.027 0.000 0.963 241 N CB -0.121 38.329 38.487 -0.063 0.000 1.276 241 N HN 0.570 nan 8.380 nan 0.000 0.510 242 Y N 0.453 120.659 120.300 -0.156 0.000 2.496 242 Y HA 0.897 5.660 4.550 0.356 0.000 0.331 242 Y C 0.406 176.048 175.900 -0.430 0.000 1.140 242 Y CA -1.457 56.503 58.100 -0.233 0.000 1.166 242 Y CB 0.827 39.264 38.460 -0.037 0.000 1.249 242 Y HN 0.236 nan 8.280 nan 0.000 0.479 243 G N 0.386 108.791 108.800 -0.658 0.000 2.569 243 G HA2 0.612 4.787 3.960 0.358 0.000 0.300 243 G HA3 0.612 4.787 3.960 0.358 0.000 0.300 243 G C -2.101 172.598 174.900 -0.335 0.000 1.269 243 G CA -1.175 43.495 45.100 -0.716 0.000 0.959 243 G HN 0.690 nan 8.290 nan 0.000 0.478 244 V N 0.208 120.043 119.914 -0.132 0.000 2.531 244 V HA 0.758 5.093 4.120 0.358 0.000 0.301 244 V C 0.109 176.239 176.094 0.060 0.000 1.034 244 V CA -0.455 61.821 62.300 -0.041 0.000 0.865 244 V CB 1.353 33.040 31.823 -0.226 0.000 0.995 244 V HN 0.962 nan 8.190 nan 0.000 0.424 245 T N 2.528 117.142 114.554 0.100 0.000 2.696 245 T HA 0.533 5.098 4.350 0.358 0.000 0.291 245 T C -0.831 173.856 174.700 -0.022 0.000 1.095 245 T CA -0.313 61.809 62.100 0.036 0.000 1.026 245 T CB 1.995 70.873 68.868 0.017 0.000 1.390 245 T HN 0.521 nan 8.240 nan 0.000 0.513 246 V N 2.842 122.722 119.914 -0.056 0.000 2.763 246 V HA 0.343 4.678 4.120 0.358 0.000 0.306 246 V C 0.229 176.261 176.094 -0.104 0.000 1.059 246 V CA 0.038 62.296 62.300 -0.071 0.000 1.138 246 V CB -0.035 31.742 31.823 -0.078 0.000 0.940 246 V HN 0.696 nan 8.190 nan 0.000 0.489 247 L N 7.790 128.956 121.223 -0.094 0.000 2.473 247 L HA 0.299 4.854 4.340 0.358 0.000 0.268 247 L C -1.949 174.814 176.870 -0.177 0.000 1.215 247 L CA -1.396 53.362 54.840 -0.138 0.000 0.823 247 L CB 0.183 42.206 42.059 -0.059 0.000 1.099 247 L HN 0.547 nan 8.230 nan 0.000 0.483 248 P HA 0.079 nan 4.420 nan 0.000 0.272 248 P C -0.675 176.595 177.300 -0.051 0.000 1.230 248 P CA -0.404 62.481 63.100 -0.359 0.000 0.788 248 P CB 0.487 31.672 31.700 -0.858 0.000 0.949 249 T N -1.317 113.252 114.554 0.025 0.000 2.902 249 T HA 0.593 5.158 4.350 0.358 0.000 0.280 249 T C -0.835 174.048 174.700 0.306 0.000 0.992 249 T CA -0.415 61.762 62.100 0.128 0.000 1.015 249 T CB 0.384 69.262 68.868 0.018 0.000 1.044 249 T HN 0.210 nan 8.240 nan 0.000 0.520 250 F N 1.157 121.127 119.950 0.032 0.000 2.539 250 F HA 0.497 5.239 4.527 0.358 0.000 0.318 250 F C 0.384 176.107 175.800 -0.129 0.000 1.135 250 F CA -1.433 56.503 58.000 -0.106 0.000 0.915 250 F CB 1.301 40.141 39.000 -0.267 0.000 1.176 250 F HN 0.892 nan 8.300 nan 0.000 0.440 251 K N 4.424 124.370 120.400 -0.756 0.000 3.035 251 K HA -0.198 4.337 4.320 0.358 0.000 0.262 251 K C 0.917 177.339 176.600 -0.297 0.000 1.024 251 K CA 0.900 56.817 56.287 -0.618 0.000 0.748 251 K CB -1.635 30.364 32.500 -0.835 0.000 1.247 251 K HN 1.479 nan 8.250 nan 0.000 0.482 252 G N -0.583 108.105 108.800 -0.186 0.000 2.189 252 G HA2 -0.319 3.856 3.960 0.358 0.000 0.267 252 G HA3 -0.319 3.856 3.960 0.358 0.000 0.267 252 G C -0.159 174.693 174.900 -0.080 0.000 0.975 252 G CA 0.705 45.739 45.100 -0.109 0.000 0.644 252 G HN 0.299 nan 8.290 nan 0.000 0.537 253 Q N 0.125 119.880 119.800 -0.075 0.000 2.274 253 Q HA 0.503 5.058 4.340 0.358 0.000 0.260 253 Q C -2.576 173.423 176.000 -0.001 0.000 0.974 253 Q CA -2.237 53.540 55.803 -0.043 0.000 0.876 253 Q CB 1.719 30.428 28.738 -0.049 0.000 1.297 253 Q HN 0.154 nan 8.270 nan 0.000 0.446 254 P HA 0.033 nan 4.420 nan 0.000 0.267 254 P C -0.359 176.950 177.300 0.015 0.000 1.200 254 P CA 0.276 63.374 63.100 -0.004 0.000 0.772 254 P CB 0.609 32.288 31.700 -0.035 0.000 0.855 255 S N 2.040 117.772 115.700 0.052 0.000 2.576 255 S HA 0.146 4.831 4.470 0.358 0.000 0.276 255 S C 0.194 174.776 174.600 -0.030 0.000 1.339 255 S CA -0.136 58.096 58.200 0.054 0.000 1.039 255 S CB 0.002 63.308 63.200 0.175 0.000 0.902 255 S HN 0.269 nan 8.310 nan 0.000 0.516 256 K N 3.345 123.687 120.400 -0.096 0.000 2.540 256 K HA 0.296 4.831 4.320 0.358 0.000 0.218 256 K C -2.628 173.888 176.600 -0.140 0.000 1.017 256 K CA -1.677 54.543 56.287 -0.112 0.000 1.029 256 K CB 1.336 33.762 32.500 -0.123 0.000 1.348 256 K HN 0.403 nan 8.250 nan 0.000 0.508 257 P HA 0.096 nan 4.420 nan 0.000 0.277 257 P C -0.530 176.721 177.300 -0.081 0.000 1.240 257 P CA -0.389 62.643 63.100 -0.113 0.000 0.798 257 P CB 0.592 32.260 31.700 -0.054 0.000 0.979 258 F N 0.705 120.677 119.950 0.037 0.000 2.518 258 F HA 0.093 4.799 4.527 0.299 0.000 0.359 258 F C 0.897 176.794 175.800 0.162 0.000 1.118 258 F CA 0.304 58.375 58.000 0.117 0.000 1.287 258 F CB 0.262 39.358 39.000 0.160 0.000 1.132 258 F HN 0.002 nan 8.300 nan 0.000 0.587 259 V N 2.277 122.444 119.914 0.422 0.000 2.435 259 V HA 0.664 4.999 4.120 0.358 0.000 0.290 259 V C 0.338 176.669 176.094 0.394 0.000 1.030 259 V CA -0.820 61.685 62.300 0.342 0.000 0.881 259 V CB 1.342 33.344 31.823 0.298 0.000 0.983 259 V HN 0.887 nan 8.190 nan 0.000 0.445 260 G N 3.100 112.103 108.800 0.338 0.000 2.417 260 G HA2 0.589 4.764 3.960 0.358 0.000 0.320 260 G HA3 0.589 4.764 3.960 0.358 0.000 0.320 260 G C -1.090 173.950 174.900 0.234 0.000 1.204 260 G CA -0.413 44.884 45.100 0.329 0.000 0.923 260 G HN 0.545 nan 8.290 nan 0.000 0.466 261 V N 4.106 124.216 119.914 0.327 0.000 2.326 261 V HA 0.224 4.559 4.120 0.358 0.000 0.281 261 V C 0.071 176.195 176.094 0.050 0.000 1.015 261 V CA -0.845 61.498 62.300 0.072 0.000 0.823 261 V CB 1.155 32.874 31.823 -0.173 0.000 1.009 261 V HN 0.736 nan 8.190 nan 0.000 0.436 262 L N 5.767 126.993 121.223 0.004 0.000 2.513 262 L HA 0.401 4.956 4.340 0.358 0.000 0.272 262 L C 0.306 177.192 176.870 0.027 0.000 1.187 262 L CA 1.333 56.166 54.840 -0.013 0.000 0.895 262 L CB 0.536 42.612 42.059 0.029 0.000 1.147 262 L HN 0.736 nan 8.230 nan 0.000 0.483 263 S N 3.154 118.847 115.700 -0.010 0.000 2.627 263 S HA 0.891 5.576 4.470 0.358 0.000 0.283 263 S C -0.894 173.784 174.600 0.130 0.000 1.127 263 S CA -0.371 57.867 58.200 0.063 0.000 0.863 263 S CB 1.804 65.035 63.200 0.052 0.000 1.121 263 S HN 0.917 nan 8.310 nan 0.000 0.479 264 A N 1.072 123.932 122.820 0.067 0.000 2.273 264 A HA 0.777 5.312 4.320 0.358 0.000 0.315 264 A C 0.211 177.827 177.584 0.053 0.000 1.256 264 A CA -0.540 51.324 52.037 -0.290 0.000 0.851 264 A CB 0.286 18.888 19.000 -0.664 0.000 1.172 264 A HN 0.914 nan 8.150 nan 0.000 0.508 265 G N 1.213 109.977 108.800 -0.060 0.000 2.417 265 G HA2 0.595 4.770 3.960 0.358 0.000 0.334 265 G HA3 0.595 4.770 3.960 0.358 0.000 0.334 265 G C -0.605 174.175 174.900 -0.199 0.000 1.150 265 G CA -0.648 44.310 45.100 -0.237 0.000 0.923 265 G HN 0.677 nan 8.290 nan 0.000 0.485 266 I N 1.644 122.150 120.570 -0.107 0.000 2.336 266 I HA 0.139 4.524 4.170 0.358 0.000 0.292 266 I C 0.068 176.152 176.117 -0.056 0.000 0.991 266 I CA -0.993 60.271 61.300 -0.059 0.000 1.227 266 I CB 1.561 39.566 38.000 0.008 0.000 1.366 266 I HN 0.331 nan 8.210 nan 0.000 0.466 267 N N 4.388 123.069 118.700 -0.030 0.000 2.411 267 N HA -0.015 4.940 4.740 0.358 0.000 0.261 267 N C 0.924 176.416 175.510 -0.030 0.000 1.248 267 N CA 0.355 53.414 53.050 0.016 0.000 0.885 267 N CB 1.422 39.898 38.487 -0.019 0.000 1.062 267 N HN 0.808 nan 8.380 nan 0.000 0.471 268 A N 3.950 126.749 122.820 -0.035 0.000 2.024 268 A HA -0.098 4.437 4.320 0.358 0.000 0.220 268 A C 1.810 179.361 177.584 -0.055 0.000 1.164 268 A CA 1.875 53.887 52.037 -0.042 0.000 0.643 268 A CB -0.417 18.556 19.000 -0.045 0.000 0.806 268 A HN 0.751 nan 8.150 nan 0.000 0.451 269 A N -0.766 122.006 122.820 -0.080 0.000 2.251 269 A HA 0.357 4.892 4.320 0.358 0.000 0.209 269 A C 1.326 178.865 177.584 -0.074 0.000 1.187 269 A CA 0.685 52.671 52.037 -0.085 0.000 0.823 269 A CB -0.459 18.470 19.000 -0.119 0.000 0.846 269 A HN 0.478 nan 8.150 nan 0.000 0.486 270 S N 1.385 117.046 115.700 -0.066 0.000 2.533 270 S HA 0.273 4.958 4.470 0.358 0.000 0.282 270 S C -1.555 173.021 174.600 -0.039 0.000 1.304 270 S CA -0.879 57.286 58.200 -0.058 0.000 1.063 270 S CB 0.729 63.897 63.200 -0.053 0.000 0.881 270 S HN 0.301 nan 8.310 nan 0.000 0.493 271 P HA 0.231 nan 4.420 nan 0.000 0.258 271 P C -0.550 176.742 177.300 -0.012 0.000 1.416 271 P CA -0.061 63.026 63.100 -0.023 0.000 0.927 271 P CB -0.058 31.627 31.700 -0.025 0.000 1.444 272 N N 0.391 119.083 118.700 -0.014 0.000 2.497 272 N HA 0.125 5.080 4.740 0.358 0.000 0.284 272 N C 0.927 176.442 175.510 0.008 0.000 1.459 272 N CA -0.249 52.801 53.050 0.000 0.000 0.899 272 N CB 0.679 39.161 38.487 -0.008 0.000 1.316 272 N HN 0.145 nan 8.380 nan 0.000 0.500 273 K N 0.868 121.274 120.400 0.009 0.000 2.097 273 K HA -0.127 4.408 4.320 0.358 0.000 0.206 273 K C 1.093 177.717 176.600 0.041 0.000 1.049 273 K CA 1.348 57.648 56.287 0.021 0.000 0.933 273 K CB 0.292 32.803 32.500 0.019 0.000 0.717 273 K HN 0.110 nan 8.250 nan 0.000 0.442 274 E N 1.052 121.279 120.200 0.044 0.000 2.072 274 E HA -0.108 4.457 4.350 0.358 0.000 0.191 274 E C 1.918 178.572 176.600 0.090 0.000 0.985 274 E CA 0.767 57.204 56.400 0.061 0.000 0.801 274 E CB -0.146 29.587 29.700 0.056 0.000 0.750 274 E HN 0.167 nan 8.360 nan 0.000 0.452 275 L N 0.294 121.576 121.223 0.098 0.000 2.017 275 L HA -0.202 4.353 4.340 0.358 0.000 0.208 275 L C 2.400 179.317 176.870 0.078 0.000 1.073 275 L CA 1.183 56.120 54.840 0.162 0.000 0.745 275 L CB -0.528 41.620 42.059 0.148 0.000 0.894 275 L HN 0.194 nan 8.230 nan 0.000 0.432 276 A N 0.147 122.979 122.820 0.021 0.000 1.883 276 A HA -0.290 4.245 4.320 0.358 0.000 0.217 276 A C 2.381 179.974 177.584 0.013 0.000 1.186 276 A CA 2.202 54.236 52.037 -0.005 0.000 0.624 276 A CB -0.530 18.471 19.000 0.001 0.000 0.822 276 A HN 0.373 nan 8.150 nan 0.000 0.444 277 K N -0.403 120.015 120.400 0.031 0.000 2.026 277 K HA -0.246 4.289 4.320 0.358 0.000 0.208 277 K C 2.034 178.603 176.600 -0.052 0.000 1.048 277 K CA 1.904 58.184 56.287 -0.012 0.000 0.929 277 K CB -0.178 32.358 32.500 0.060 0.000 0.713 277 K HN 0.394 nan 8.250 nan 0.000 0.439 278 E N 0.327 120.568 120.200 0.068 0.000 2.058 278 E HA -0.214 4.351 4.350 0.358 0.000 0.194 278 E C 1.736 178.460 176.600 0.205 0.000 0.997 278 E CA 1.551 58.058 56.400 0.179 0.000 0.801 278 E CB -0.456 29.444 29.700 0.334 0.000 0.746 278 E HN 0.402 nan 8.360 nan 0.000 0.450 279 F N 0.507 120.347 119.950 -0.183 0.000 2.075 279 F HA -0.104 4.637 4.527 0.356 0.000 0.297 279 F C 1.906 177.612 175.800 -0.157 0.000 1.113 279 F CA 1.638 59.368 58.000 -0.450 0.000 1.218 279 F CB -0.360 38.118 39.000 -0.870 0.000 0.984 279 F HN 0.049 nan 8.300 nan 0.000 0.472 280 L N -0.025 121.101 121.223 -0.160 0.000 2.017 280 L HA -0.203 4.352 4.340 0.358 0.000 0.208 280 L C 2.463 179.097 176.870 -0.392 0.000 1.073 280 L CA 1.836 56.471 54.840 -0.341 0.000 0.745 280 L CB -0.790 40.962 42.059 -0.512 0.000 0.894 280 L HN 0.207 nan 8.230 nan 0.000 0.432 281 E N -0.092 119.842 120.200 -0.443 0.000 2.046 281 E HA -0.122 4.443 4.350 0.358 0.000 0.190 281 E C 1.414 177.997 176.600 -0.029 0.000 0.982 281 E CA 0.954 57.124 56.400 -0.383 0.000 0.800 281 E CB 0.066 29.369 29.700 -0.662 0.000 0.756 281 E HN 0.490 nan 8.360 nan 0.000 0.449 282 N N -0.986 117.698 118.700 -0.028 0.000 2.236 282 N HA 0.033 4.988 4.740 0.358 0.000 0.196 282 N C 0.436 175.779 175.510 -0.280 0.000 1.114 282 N CA 0.446 53.460 53.050 -0.061 0.000 0.859 282 N CB 0.572 39.048 38.487 -0.018 0.000 0.982 282 N HN 0.199 nan 8.380 nan 0.000 0.493 283 Y N -0.342 119.844 120.300 -0.191 0.000 2.769 283 Y HA 0.196 4.960 4.550 0.357 0.000 0.266 283 Y C 1.805 177.500 175.900 -0.343 0.000 1.091 283 Y CA -0.274 57.675 58.100 -0.250 0.000 1.272 283 Y CB -0.214 38.045 38.460 -0.335 0.000 1.469 283 Y HN -0.138 nan 8.280 nan 0.000 0.475 284 L N 0.374 121.373 121.223 -0.373 0.000 2.007 284 L HA 0.069 4.624 4.340 0.358 0.000 0.205 284 L C 0.829 177.632 176.870 -0.111 0.000 1.073 284 L CA 1.783 56.456 54.840 -0.278 0.000 0.744 284 L CB -0.647 41.236 42.059 -0.294 0.000 0.898 284 L HN 0.117 nan 8.230 nan 0.000 0.435 285 L N 1.513 122.710 121.223 -0.043 0.000 2.650 285 L HA 0.160 4.715 4.340 0.358 0.000 0.239 285 L C -0.113 176.775 176.870 0.029 0.000 1.412 285 L CA -0.049 54.824 54.840 0.056 0.000 1.219 285 L CB -1.560 40.644 42.059 0.241 0.000 1.534 285 L HN 0.419 nan 8.230 nan 0.000 0.430 286 T N -6.473 108.049 114.554 -0.052 0.000 2.883 286 T HA 0.282 4.847 4.350 0.358 0.000 0.296 286 T C 0.574 175.189 174.700 -0.143 0.000 1.117 286 T CA -0.895 61.161 62.100 -0.074 0.000 1.006 286 T CB 2.028 70.837 68.868 -0.099 0.000 1.191 286 T HN -0.016 nan 8.240 nan 0.000 0.508 287 D N 0.708 121.029 120.400 -0.132 0.000 2.149 287 D HA -0.090 4.765 4.640 0.358 0.000 0.198 287 D C 1.664 177.741 176.300 -0.371 0.000 0.990 287 D CA 1.443 55.293 54.000 -0.251 0.000 0.839 287 D CB -0.021 40.747 40.800 -0.053 0.000 0.948 287 D HN 0.684 nan 8.370 nan 0.000 0.460 288 E N 0.367 120.446 120.200 -0.202 0.000 2.072 288 E HA -0.040 4.525 4.350 0.358 0.000 0.191 288 E C 2.215 178.714 176.600 -0.168 0.000 0.985 288 E CA 1.145 57.450 56.400 -0.158 0.000 0.801 288 E CB -0.742 28.905 29.700 -0.089 0.000 0.750 288 E HN 0.330 nan 8.360 nan 0.000 0.452 289 G N 0.611 109.313 108.800 -0.164 0.000 2.404 289 G HA2 -0.196 3.979 3.960 0.358 0.000 0.215 289 G HA3 -0.196 3.979 3.960 0.358 0.000 0.215 289 G C 1.523 176.324 174.900 -0.164 0.000 1.174 289 G CA 0.505 45.526 45.100 -0.132 0.000 0.780 289 G HN 0.160 nan 8.290 nan 0.000 0.537 290 L N 0.354 121.423 121.223 -0.258 0.000 2.141 290 L HA -0.028 4.527 4.340 0.358 0.000 0.209 290 L C 2.753 179.435 176.870 -0.313 0.000 1.094 290 L CA 1.411 56.099 54.840 -0.254 0.000 0.763 290 L CB -0.298 41.607 42.059 -0.257 0.000 0.908 290 L HN 0.312 nan 8.230 nan 0.000 0.437 291 E N 0.984 120.864 120.200 -0.533 0.000 2.051 291 E HA -0.212 4.353 4.350 0.358 0.000 0.192 291 E C 2.134 178.685 176.600 -0.083 0.000 0.991 291 E CA 1.623 57.856 56.400 -0.280 0.000 0.799 291 E CB -0.107 29.438 29.700 -0.257 0.000 0.748 291 E HN 0.330 nan 8.360 nan 0.000 0.449 292 A N 0.243 123.010 122.820 -0.089 0.000 1.908 292 A HA -0.155 4.380 4.320 0.358 0.000 0.218 292 A C 2.510 180.080 177.584 -0.024 0.000 1.181 292 A CA 1.859 53.876 52.037 -0.034 0.000 0.627 292 A CB -0.811 18.179 19.000 -0.017 0.000 0.818 292 A HN 0.219 nan 8.150 nan 0.000 0.445 293 V N 0.339 120.233 119.914 -0.034 0.000 2.323 293 V HA -0.224 4.111 4.120 0.358 0.000 0.244 293 V C 2.366 178.454 176.094 -0.011 0.000 1.041 293 V CA 2.202 64.484 62.300 -0.030 0.000 1.025 293 V CB -1.136 30.666 31.823 -0.035 0.000 0.656 293 V HN 0.705 nan 8.190 nan 0.000 0.451 294 N N 0.311 119.031 118.700 0.033 0.000 2.149 294 N HA -0.193 4.762 4.740 0.358 0.000 0.188 294 N C 1.819 177.361 175.510 0.054 0.000 1.019 294 N CA 1.420 54.519 53.050 0.081 0.000 0.857 294 N CB -0.153 38.461 38.487 0.212 0.000 0.997 294 N HN 0.378 nan 8.380 nan 0.000 0.426 295 K N -0.131 120.294 120.400 0.041 0.000 2.103 295 K HA -0.169 4.366 4.320 0.358 0.000 0.207 295 K C 1.349 177.947 176.600 -0.003 0.000 1.048 295 K CA 1.394 57.697 56.287 0.027 0.000 0.930 295 K CB -0.263 32.250 32.500 0.020 0.000 0.716 295 K HN 0.338 nan 8.250 nan 0.000 0.444 296 D N 0.683 121.065 120.400 -0.029 0.000 2.084 296 D HA -0.068 4.787 4.640 0.358 0.000 0.196 296 D C -0.252 175.997 176.300 -0.086 0.000 0.985 296 D CA 1.434 55.390 54.000 -0.074 0.000 0.826 296 D CB 0.325 41.058 40.800 -0.112 0.000 0.978 296 D HN -0.130 nan 8.370 nan 0.000 0.456 297 K N 0.000 120.356 120.400 -0.073 0.000 2.581 297 K HA 0.360 4.895 4.320 0.358 0.000 0.249 297 K C -2.607 173.979 176.600 -0.023 0.000 0.966 297 K CA -1.799 54.450 56.287 -0.063 0.000 0.811 297 K CB 2.716 35.151 32.500 -0.108 0.000 1.223 297 K HN -0.071 nan 8.250 nan 0.000 0.438 298 P HA -0.022 nan 4.420 nan 0.000 0.262 298 P C 0.081 177.389 177.300 0.014 0.000 1.182 298 P CA 0.155 63.273 63.100 0.030 0.000 0.761 298 P CB 0.759 32.488 31.700 0.049 0.000 0.795 299 L N 1.958 123.206 121.223 0.043 0.000 2.418 299 L HA 0.121 4.676 4.340 0.358 0.000 0.218 299 L C 1.694 178.577 176.870 0.022 0.000 1.125 299 L CA 1.153 56.015 54.840 0.036 0.000 0.835 299 L CB -0.673 41.435 42.059 0.081 0.000 0.953 299 L HN 0.760 nan 8.230 nan 0.000 0.454 300 G N 0.069 108.884 108.800 0.024 0.000 2.496 300 G HA2 -0.247 3.928 3.960 0.358 0.000 0.243 300 G HA3 -0.247 3.928 3.960 0.358 0.000 0.243 300 G C -0.047 174.881 174.900 0.047 0.000 1.176 300 G CA -0.298 44.806 45.100 0.007 0.000 0.940 300 G HN 0.453 nan 8.290 nan 0.000 0.573 301 A N -0.191 122.658 122.820 0.049 0.000 2.354 301 A HA 0.774 5.309 4.320 0.358 0.000 0.269 301 A C 0.725 178.355 177.584 0.077 0.000 1.109 301 A CA 0.675 52.748 52.037 0.060 0.000 0.800 301 A CB 0.655 19.691 19.000 0.061 0.000 1.045 301 A HN 2.327 nan 8.150 nan 0.000 0.489 302 V N -1.064 118.914 119.914 0.106 0.000 2.919 302 V HA 0.792 5.127 4.120 0.358 0.000 0.316 302 V C 0.883 177.082 176.094 0.176 0.000 1.077 302 V CA -0.082 62.299 62.300 0.136 0.000 0.977 302 V CB 1.218 33.159 31.823 0.197 0.000 1.039 302 V HN 1.327 nan 8.190 nan 0.000 0.441 303 A N 2.069 124.950 122.820 0.101 0.000 2.119 303 A HA 0.243 4.778 4.320 0.358 0.000 0.216 303 A C 1.036 178.632 177.584 0.020 0.000 1.152 303 A CA 0.678 52.752 52.037 0.062 0.000 0.708 303 A CB -0.463 18.445 19.000 -0.152 0.000 0.805 303 A HN 1.013 nan 8.150 nan 0.000 0.460 304 L N 0.793 122.031 121.223 0.025 0.000 2.325 304 L HA 0.222 4.777 4.340 0.358 0.000 0.284 304 L C 1.028 177.856 176.870 -0.071 0.000 1.089 304 L CA 0.033 54.838 54.840 -0.059 0.000 0.836 304 L CB 0.425 42.496 42.059 0.020 0.000 1.184 304 L HN 0.260 nan 8.230 nan 0.000 0.444 305 K N 1.643 121.836 120.400 -0.344 0.000 2.044 305 K HA -0.219 4.316 4.320 0.358 0.000 0.210 305 K C 1.982 178.553 176.600 -0.048 0.000 1.049 305 K CA 1.956 58.025 56.287 -0.364 0.000 0.927 305 K CB -0.295 31.906 32.500 -0.498 0.000 0.713 305 K HN 0.896 nan 8.250 nan 0.000 0.443 306 S N 0.415 116.099 115.700 -0.026 0.000 2.370 306 S HA -0.226 4.459 4.470 0.358 0.000 0.226 306 S C 2.069 176.745 174.600 0.127 0.000 1.033 306 S CA 1.154 59.380 58.200 0.042 0.000 1.011 306 S CB -0.610 62.608 63.200 0.031 0.000 0.852 306 S HN 0.352 nan 8.310 nan 0.000 0.457 307 Y N 2.384 122.688 120.300 0.006 0.000 2.314 307 Y HA 0.155 4.918 4.550 0.356 0.000 0.294 307 Y C 2.463 178.400 175.900 0.062 0.000 1.119 307 Y CA 1.176 59.293 58.100 0.028 0.000 1.179 307 Y CB -0.595 37.878 38.460 0.022 0.000 1.025 307 Y HN 0.337 nan 8.280 nan 0.000 0.541 308 E N 0.808 121.042 120.200 0.057 0.000 2.110 308 E HA -0.210 4.355 4.350 0.358 0.000 0.193 308 E C 1.797 178.402 176.600 0.009 0.000 0.988 308 E CA 1.916 58.342 56.400 0.043 0.000 0.804 308 E CB -0.241 29.635 29.700 0.294 0.000 0.745 308 E HN 0.600 nan 8.360 nan 0.000 0.458 309 E N -0.409 119.822 120.200 0.052 0.000 2.204 309 E HA -0.195 4.370 4.350 0.358 0.000 0.195 309 E C 1.762 178.350 176.600 -0.021 0.000 0.990 309 E CA 1.160 57.581 56.400 0.036 0.000 0.821 309 E CB -0.008 29.724 29.700 0.054 0.000 0.750 309 E HN 0.201 nan 8.360 nan 0.000 0.477 310 E N 0.525 120.681 120.200 -0.074 0.000 2.086 310 E HA -0.018 4.547 4.350 0.358 0.000 0.190 310 E C 1.884 178.385 176.600 -0.165 0.000 0.975 310 E CA 0.478 56.819 56.400 -0.099 0.000 0.813 310 E CB 0.002 29.657 29.700 -0.076 0.000 0.768 310 E HN 0.155 nan 8.360 nan 0.000 0.457 311 L N 0.005 121.048 121.223 -0.301 0.000 2.131 311 L HA -0.110 4.445 4.340 0.358 0.000 0.210 311 L C 2.150 178.958 176.870 -0.105 0.000 1.092 311 L CA 1.042 55.735 54.840 -0.244 0.000 0.759 311 L CB -0.475 41.401 42.059 -0.306 0.000 0.903 311 L HN 0.132 nan 8.230 nan 0.000 0.435 312 A N -0.350 122.425 122.820 -0.075 0.000 2.248 312 A HA -0.146 4.389 4.320 0.358 0.000 0.210 312 A C 2.110 179.672 177.584 -0.037 0.000 1.174 312 A CA 0.951 52.967 52.037 -0.036 0.000 0.750 312 A CB -0.395 18.595 19.000 -0.017 0.000 0.780 312 A HN 0.333 nan 8.150 nan 0.000 0.478 313 K N 0.050 120.423 120.400 -0.045 0.000 2.362 313 K HA -0.081 4.454 4.320 0.358 0.000 0.200 313 K C 0.079 176.651 176.600 -0.047 0.000 1.046 313 K CA 0.571 56.834 56.287 -0.040 0.000 0.952 313 K CB 0.062 32.540 32.500 -0.036 0.000 0.753 313 K HN 0.427 nan 8.250 nan 0.000 0.466 314 D N 1.077 121.449 120.400 -0.048 0.000 2.313 314 D HA 0.044 4.899 4.640 0.358 0.000 0.239 314 D C -1.669 174.590 176.300 -0.069 0.000 1.142 314 D CA -2.426 51.537 54.000 -0.062 0.000 0.847 314 D CB 1.511 42.289 40.800 -0.036 0.000 1.082 314 D HN -0.094 nan 8.370 nan 0.000 0.480 315 P HA -0.137 nan 4.420 nan 0.000 0.221 315 P C 1.009 178.244 177.300 -0.108 0.000 1.145 315 P CA 0.821 63.866 63.100 -0.092 0.000 0.795 315 P CB 0.503 32.144 31.700 -0.098 0.000 0.775 316 R N -0.395 119.988 120.500 -0.195 0.000 2.073 316 R HA 0.043 4.598 4.340 0.358 0.000 0.229 316 R C 2.625 178.948 176.300 0.039 0.000 1.120 316 R CA 1.048 56.972 56.100 -0.293 0.000 0.967 316 R CB -0.717 29.050 30.300 -0.888 0.000 0.862 316 R HN 0.241 nan 8.270 nan 0.000 0.436 317 I N 0.758 121.394 120.570 0.109 0.000 2.353 317 I HA -0.187 4.198 4.170 0.358 0.000 0.248 317 I C 2.605 178.773 176.117 0.086 0.000 1.119 317 I CA 0.958 62.372 61.300 0.191 0.000 1.417 317 I CB -0.423 37.654 38.000 0.128 0.000 1.078 317 I HN 0.172 nan 8.210 nan 0.000 0.421 318 A N 1.070 123.904 122.820 0.024 0.000 1.908 318 A HA -0.222 4.313 4.320 0.358 0.000 0.218 318 A C 2.571 180.154 177.584 -0.001 0.000 1.181 318 A CA 2.064 54.099 52.037 -0.004 0.000 0.627 318 A CB -0.859 18.127 19.000 -0.023 0.000 0.818 318 A HN 0.432 nan 8.150 nan 0.000 0.445 319 A N -1.084 121.744 122.820 0.013 0.000 1.877 319 A HA -0.105 4.430 4.320 0.358 0.000 0.216 319 A C 2.320 179.930 177.584 0.043 0.000 1.186 319 A CA 2.378 54.425 52.037 0.017 0.000 0.620 319 A CB -1.373 17.641 19.000 0.022 0.000 0.822 319 A HN 0.443 nan 8.150 nan 0.000 0.443 320 T N -0.395 114.223 114.554 0.107 0.000 2.684 320 T HA -0.217 4.348 4.350 0.358 0.000 0.267 320 T C 1.936 176.662 174.700 0.043 0.000 1.036 320 T CA 2.049 64.213 62.100 0.107 0.000 1.148 320 T CB -0.300 68.661 68.868 0.154 0.000 0.863 320 T HN 0.442 nan 8.240 nan 0.000 0.436 321 M N 1.442 121.052 119.600 0.016 0.000 2.117 321 M HA -0.013 4.682 4.480 0.358 0.000 0.262 321 M C 2.105 178.340 176.300 -0.109 0.000 1.065 321 M CA 1.581 56.855 55.300 -0.043 0.000 1.114 321 M CB -0.520 32.026 32.600 -0.091 0.000 1.361 321 M HN 0.291 nan 8.290 nan 0.000 0.408 322 E N -0.463 119.684 120.200 -0.089 0.000 2.051 322 E HA -0.241 4.324 4.350 0.358 0.000 0.192 322 E C 1.705 178.237 176.600 -0.113 0.000 0.991 322 E CA 1.541 57.876 56.400 -0.109 0.000 0.799 322 E CB -0.139 29.516 29.700 -0.075 0.000 0.748 322 E HN 0.570 nan 8.360 nan 0.000 0.449 323 N N 0.302 118.961 118.700 -0.068 0.000 2.188 323 N HA -0.137 4.818 4.740 0.358 0.000 0.184 323 N C 1.692 177.157 175.510 -0.076 0.000 1.018 323 N CA 1.209 54.224 53.050 -0.059 0.000 0.858 323 N CB -0.293 38.182 38.487 -0.020 0.000 0.989 323 N HN 0.252 nan 8.380 nan 0.000 0.426 324 A N 1.322 124.102 122.820 -0.066 0.000 1.902 324 A HA -0.157 4.378 4.320 0.358 0.000 0.217 324 A C 2.126 179.521 177.584 -0.315 0.000 1.181 324 A CA 1.213 53.216 52.037 -0.056 0.000 0.623 324 A CB -0.583 18.469 19.000 0.087 0.000 0.818 324 A HN 0.330 nan 8.150 nan 0.000 0.443 325 Q N -0.653 118.852 119.800 -0.491 0.000 2.226 325 Q HA -0.119 4.436 4.340 0.358 0.000 0.204 325 Q C 1.626 177.371 176.000 -0.425 0.000 0.975 325 Q CA 1.503 56.852 55.803 -0.756 0.000 0.866 325 Q CB -0.107 28.291 28.738 -0.567 0.000 0.915 325 Q HN 0.616 nan 8.270 nan 0.000 0.440 326 K N -0.234 120.016 120.400 -0.250 0.000 2.393 326 K HA 0.080 4.615 4.320 0.358 0.000 0.193 326 K C 0.831 177.363 176.600 -0.113 0.000 1.026 326 K CA 0.141 56.336 56.287 -0.153 0.000 1.064 326 K CB 0.578 33.013 32.500 -0.109 0.000 0.833 326 K HN 0.125 nan 8.250 nan 0.000 0.521 327 G N 0.863 109.596 108.800 -0.111 0.000 2.510 327 G HA2 0.085 4.260 3.960 0.358 0.000 0.280 327 G HA3 0.085 4.260 3.960 0.358 0.000 0.280 327 G C -1.117 173.780 174.900 -0.004 0.000 1.386 327 G CA -0.383 44.687 45.100 -0.050 0.000 1.047 327 G HN 0.113 nan 8.290 nan 0.000 0.527 328 E N -0.573 119.656 120.200 0.049 0.000 2.155 328 E HA 0.343 4.908 4.350 0.358 0.000 0.264 328 E C -0.121 176.637 176.600 0.264 0.000 0.886 328 E CA -0.565 55.917 56.400 0.137 0.000 0.752 328 E CB 0.998 30.773 29.700 0.125 0.000 1.133 328 E HN 0.281 nan 8.360 nan 0.000 0.414 329 I N 4.566 125.269 120.570 0.221 0.000 2.752 329 I HA -0.078 4.307 4.170 0.358 0.000 0.289 329 I C 0.980 177.307 176.117 0.349 0.000 1.197 329 I CA 0.535 61.974 61.300 0.231 0.000 1.432 329 I CB 0.426 38.465 38.000 0.065 0.000 1.359 329 I HN 0.602 nan 8.210 nan 0.000 0.571 330 M N 9.418 129.275 119.600 0.428 0.000 2.246 330 M HA 0.180 4.875 4.480 0.358 0.000 0.350 330 M C -2.251 174.159 176.300 0.183 0.000 1.406 330 M CA -1.072 54.380 55.300 0.254 0.000 1.089 330 M CB 0.455 33.156 32.600 0.168 0.000 1.782 330 M HN 0.192 nan 8.290 nan 0.000 0.457 331 P HA 0.027 nan 4.420 nan 0.000 0.267 331 P C -0.779 176.398 177.300 -0.205 0.000 1.205 331 P CA 0.123 63.011 63.100 -0.354 0.000 0.765 331 P CB 0.362 31.635 31.700 -0.712 0.000 0.828 332 N N 3.344 122.022 118.700 -0.036 0.000 2.276 332 N HA 0.028 4.983 4.740 0.358 0.000 0.212 332 N C 0.238 175.785 175.510 0.062 0.000 1.127 332 N CA -0.100 52.984 53.050 0.057 0.000 0.834 332 N CB -0.668 37.971 38.487 0.253 0.000 1.014 332 N HN 0.374 nan 8.380 nan 0.000 0.491 333 I N -3.433 117.069 120.570 -0.114 0.000 2.677 333 I HA 0.438 4.823 4.170 0.358 0.000 0.305 333 I C -1.372 174.669 176.117 -0.127 0.000 0.988 333 I CA -2.226 59.020 61.300 -0.091 0.000 1.260 333 I CB 1.230 39.053 38.000 -0.296 0.000 1.410 333 I HN -0.311 nan 8.210 nan 0.000 0.523 334 P HA -0.171 nan 4.420 nan 0.000 0.218 334 P C 1.064 178.337 177.300 -0.046 0.000 1.149 334 P CA 1.435 64.517 63.100 -0.031 0.000 0.817 334 P CB 0.154 31.858 31.700 0.007 0.000 0.785 335 Q N -1.222 118.499 119.800 -0.131 0.000 2.439 335 Q HA -0.063 4.492 4.340 0.358 0.000 0.211 335 Q C 2.096 178.141 176.000 0.075 0.000 0.978 335 Q CA 0.947 56.719 55.803 -0.052 0.000 0.897 335 Q CB -0.918 27.714 28.738 -0.176 0.000 0.956 335 Q HN 0.147 nan 8.270 nan 0.000 0.483 336 M N -0.405 119.149 119.600 -0.076 0.000 2.279 336 M HA -0.106 4.589 4.480 0.358 0.000 0.264 336 M C 1.473 177.764 176.300 -0.015 0.000 1.062 336 M CA 1.317 56.573 55.300 -0.073 0.000 1.099 336 M CB -0.163 32.272 32.600 -0.276 0.000 1.394 336 M HN 0.071 nan 8.290 nan 0.000 0.426 337 S N 0.176 115.955 115.700 0.131 0.000 2.383 337 S HA -0.040 4.645 4.470 0.358 0.000 0.227 337 S C 2.086 176.847 174.600 0.269 0.000 1.026 337 S CA 1.123 59.487 58.200 0.273 0.000 0.981 337 S CB -0.763 62.547 63.200 0.182 0.000 0.818 337 S HN 0.657 nan 8.310 nan 0.000 0.472 338 A N 1.293 124.239 122.820 0.210 0.000 1.933 338 A HA -0.044 4.491 4.320 0.358 0.000 0.218 338 A C 1.883 179.597 177.584 0.217 0.000 1.175 338 A CA 1.350 53.516 52.037 0.216 0.000 0.628 338 A CB -0.854 18.261 19.000 0.192 0.000 0.814 338 A HN 0.493 nan 8.150 nan 0.000 0.444 339 F N -0.668 119.288 119.950 0.010 0.000 2.075 339 F HA -0.199 4.545 4.527 0.362 0.000 0.297 339 F C 2.048 177.785 175.800 -0.105 0.000 1.113 339 F CA 1.775 59.672 58.000 -0.171 0.000 1.218 339 F CB -0.600 38.151 39.000 -0.414 0.000 0.984 339 F HN 0.410 nan 8.300 nan 0.000 0.472 340 W N -0.877 120.535 121.300 0.188 0.000 2.317 340 W HA -0.297 4.553 4.660 0.316 0.000 0.318 340 W C 2.589 179.086 176.519 -0.037 0.000 1.227 340 W CA 1.536 58.916 57.345 0.059 0.000 1.269 340 W CB -1.214 28.319 29.460 0.122 0.000 1.155 340 W HN 0.237 nan 8.180 nan 0.000 0.484 341 Y N 1.113 121.538 120.300 0.208 0.000 2.181 341 Y HA -0.219 4.545 4.550 0.356 0.000 0.288 341 Y C 2.279 178.189 175.900 0.017 0.000 1.146 341 Y CA 2.122 60.280 58.100 0.097 0.000 1.164 341 Y CB -0.884 37.625 38.460 0.082 0.000 0.982 341 Y HN -0.082 nan 8.280 nan 0.000 0.515 342 A N -0.295 122.462 122.820 -0.105 0.000 1.877 342 A HA -0.139 4.396 4.320 0.358 0.000 0.216 342 A C 2.284 179.680 177.584 -0.315 0.000 1.186 342 A CA 2.112 54.011 52.037 -0.230 0.000 0.620 342 A CB -1.312 17.646 19.000 -0.069 0.000 0.822 342 A HN 0.349 nan 8.150 nan 0.000 0.443 343 V N 0.106 119.791 119.914 -0.381 0.000 2.427 343 V HA -0.218 4.117 4.120 0.358 0.000 0.248 343 V C 2.600 178.600 176.094 -0.157 0.000 1.051 343 V CA 2.074 64.174 62.300 -0.334 0.000 1.048 343 V CB -0.874 30.562 31.823 -0.645 0.000 0.666 343 V HN 0.655 nan 8.190 nan 0.000 0.456 344 R N 0.131 120.552 120.500 -0.132 0.000 2.083 344 R HA -0.193 4.362 4.340 0.358 0.000 0.237 344 R C 2.318 178.537 176.300 -0.135 0.000 1.137 344 R CA 2.270 58.332 56.100 -0.065 0.000 0.951 344 R CB -0.470 29.805 30.300 -0.041 0.000 0.851 344 R HN 0.527 nan 8.270 nan 0.000 0.434 345 T N 0.562 114.948 114.554 -0.281 0.000 2.777 345 T HA -0.053 4.512 4.350 0.358 0.000 0.266 345 T C 1.820 176.433 174.700 -0.144 0.000 1.040 345 T CA 1.222 63.171 62.100 -0.252 0.000 1.141 345 T CB -0.287 68.338 68.868 -0.406 0.000 0.868 345 T HN 0.465 nan 8.240 nan 0.000 0.444 346 A N 1.185 123.922 122.820 -0.138 0.000 1.865 346 A HA -0.090 4.445 4.320 0.358 0.000 0.217 346 A C 2.590 180.147 177.584 -0.046 0.000 1.191 346 A CA 1.671 53.660 52.037 -0.080 0.000 0.623 346 A CB -1.142 17.814 19.000 -0.074 0.000 0.826 346 A HN 0.346 nan 8.150 nan 0.000 0.444 347 V N 0.526 120.424 119.914 -0.027 0.000 2.295 347 V HA -0.240 4.095 4.120 0.358 0.000 0.246 347 V C 2.456 178.543 176.094 -0.013 0.000 1.049 347 V CA 1.705 64.007 62.300 0.003 0.000 1.024 347 V CB -0.726 31.130 31.823 0.054 0.000 0.648 347 V HN 0.502 nan 8.190 nan 0.000 0.447 348 I N 0.917 121.473 120.570 -0.023 0.000 2.163 348 I HA -0.209 4.176 4.170 0.358 0.000 0.243 348 I C 2.311 178.410 176.117 -0.030 0.000 1.085 348 I CA 1.704 62.989 61.300 -0.026 0.000 1.347 348 I CB -1.569 36.412 38.000 -0.033 0.000 1.044 348 I HN 0.387 nan 8.210 nan 0.000 0.408 349 N N 1.162 119.840 118.700 -0.036 0.000 2.166 349 N HA -0.094 4.861 4.740 0.358 0.000 0.186 349 N C 1.897 177.391 175.510 -0.026 0.000 1.019 349 N CA 1.591 54.623 53.050 -0.030 0.000 0.856 349 N CB -0.330 38.137 38.487 -0.034 0.000 0.993 349 N HN 0.378 nan 8.380 nan 0.000 0.426 350 A N 0.576 123.380 122.820 -0.027 0.000 1.930 350 A HA 0.131 4.666 4.320 0.358 0.000 0.217 350 A C 2.270 179.837 177.584 -0.028 0.000 1.175 350 A CA 1.669 53.691 52.037 -0.025 0.000 0.627 350 A CB -0.679 18.306 19.000 -0.024 0.000 0.815 350 A HN 0.299 nan 8.150 nan 0.000 0.443 351 A N 0.178 122.980 122.820 -0.029 0.000 1.968 351 A HA -0.011 4.524 4.320 0.358 0.000 0.217 351 A C 2.411 179.975 177.584 -0.033 0.000 1.169 351 A CA 1.983 53.999 52.037 -0.035 0.000 0.638 351 A CB -0.701 18.277 19.000 -0.037 0.000 0.812 351 A HN 0.934 nan 8.150 nan 0.000 0.446 352 S N -2.206 113.477 115.700 -0.028 0.000 2.496 352 S HA 0.351 5.036 4.470 0.358 0.000 0.224 352 S C 1.533 176.119 174.600 -0.023 0.000 0.996 352 S CA 1.205 59.389 58.200 -0.025 0.000 0.927 352 S CB -0.130 63.056 63.200 -0.022 0.000 0.774 352 S HN 1.861 nan 8.310 nan 0.000 0.524 353 G N 1.810 110.596 108.800 -0.023 0.000 2.175 353 G HA2 -0.344 3.831 3.960 0.358 0.000 0.244 353 G HA3 -0.344 3.831 3.960 0.358 0.000 0.244 353 G C 0.857 175.747 174.900 -0.016 0.000 0.982 353 G CA 0.430 45.518 45.100 -0.020 0.000 0.641 353 G HN 0.582 nan 8.290 nan 0.000 0.527 354 R N 0.210 120.701 120.500 -0.016 0.000 2.105 354 R HA 0.016 4.571 4.340 0.358 0.000 0.239 354 R C 1.034 177.327 176.300 -0.012 0.000 1.135 354 R CA 1.906 57.999 56.100 -0.013 0.000 0.967 354 R CB -0.053 30.240 30.300 -0.013 0.000 0.861 354 R HN 0.544 nan 8.270 nan 0.000 0.442 355 Q N -0.312 119.479 119.800 -0.014 0.000 2.423 355 Q HA 0.201 4.756 4.340 0.358 0.000 0.278 355 Q C -0.913 175.079 176.000 -0.014 0.000 1.097 355 Q CA -0.622 55.174 55.803 -0.013 0.000 0.809 355 Q CB 2.377 31.106 28.738 -0.015 0.000 1.391 355 Q HN 0.250 nan 8.270 nan 0.000 0.428 356 T N -2.485 112.062 114.554 -0.011 0.000 2.788 356 T HA 0.164 4.729 4.350 0.358 0.000 0.287 356 T C 1.292 175.985 174.700 -0.012 0.000 1.007 356 T CA -0.645 61.448 62.100 -0.011 0.000 1.005 356 T CB 0.584 69.448 68.868 -0.007 0.000 1.012 356 T HN 0.309 nan 8.240 nan 0.000 0.530 357 V N 1.307 121.214 119.914 -0.012 0.000 2.261 357 V HA -0.163 4.172 4.120 0.358 0.000 0.246 357 V C 2.623 178.711 176.094 -0.010 0.000 1.047 357 V CA 2.195 64.487 62.300 -0.013 0.000 1.015 357 V CB -0.796 31.020 31.823 -0.012 0.000 0.642 357 V HN 0.904 nan 8.190 nan 0.000 0.446 358 D N -0.429 119.968 120.400 -0.006 0.000 2.116 358 D HA -0.218 4.637 4.640 0.358 0.000 0.193 358 D C 2.197 178.494 176.300 -0.005 0.000 0.998 358 D CA 1.699 55.697 54.000 -0.004 0.000 0.836 358 D CB -0.072 40.728 40.800 -0.000 0.000 0.951 358 D HN 0.449 nan 8.370 nan 0.000 0.449 359 E N 0.708 120.905 120.200 -0.006 0.000 2.107 359 E HA -0.030 4.535 4.350 0.358 0.000 0.191 359 E C 1.924 178.518 176.600 -0.010 0.000 0.982 359 E CA 1.095 57.491 56.400 -0.005 0.000 0.809 359 E CB -0.253 29.445 29.700 -0.004 0.000 0.756 359 E HN 0.176 nan 8.360 nan 0.000 0.459 360 A N 0.308 123.119 122.820 -0.014 0.000 1.902 360 A HA -0.132 4.403 4.320 0.358 0.000 0.217 360 A C 2.239 179.807 177.584 -0.026 0.000 1.181 360 A CA 1.355 53.379 52.037 -0.023 0.000 0.623 360 A CB -0.666 18.319 19.000 -0.026 0.000 0.818 360 A HN 0.315 nan 8.150 nan 0.000 0.443 361 L N -0.836 120.375 121.223 -0.020 0.000 2.109 361 L HA -0.128 4.427 4.340 0.358 0.000 0.207 361 L C 2.580 179.440 176.870 -0.018 0.000 1.086 361 L CA 1.616 56.444 54.840 -0.019 0.000 0.760 361 L CB -0.401 41.651 42.059 -0.011 0.000 0.910 361 L HN 0.488 nan 8.230 nan 0.000 0.437 362 K N 0.422 120.815 120.400 -0.011 0.000 2.032 362 K HA -0.227 4.308 4.320 0.358 0.000 0.209 362 K C 1.639 178.237 176.600 -0.004 0.000 1.048 362 K CA 1.972 58.256 56.287 -0.006 0.000 0.927 362 K CB -0.008 32.491 32.500 -0.001 0.000 0.712 362 K HN 0.203 nan 8.250 nan 0.000 0.441 363 D N 0.281 120.677 120.400 -0.006 0.000 2.144 363 D HA -0.126 4.729 4.640 0.358 0.000 0.199 363 D C 1.802 178.100 176.300 -0.003 0.000 0.984 363 D CA 1.331 55.331 54.000 0.001 0.000 0.834 363 D CB -0.205 40.595 40.800 0.001 0.000 0.955 363 D HN 0.401 nan 8.370 nan 0.000 0.465 364 A N 0.764 123.568 122.820 -0.027 0.000 1.873 364 A HA -0.234 4.301 4.320 0.358 0.000 0.215 364 A C 2.183 179.744 177.584 -0.038 0.000 1.186 364 A CA 1.916 53.922 52.037 -0.052 0.000 0.616 364 A CB -0.689 18.251 19.000 -0.100 0.000 0.823 364 A HN 0.174 nan 8.150 nan 0.000 0.442 365 Q N -0.287 119.495 119.800 -0.030 0.000 2.096 365 Q HA -0.144 4.411 4.340 0.358 0.000 0.204 365 Q C 1.972 177.975 176.000 0.006 0.000 0.982 365 Q CA 2.684 58.474 55.803 -0.021 0.000 0.850 365 Q CB -0.878 27.849 28.738 -0.018 0.000 0.901 365 Q HN 0.553 nan 8.270 nan 0.000 0.422 366 T N 0.364 114.927 114.554 0.014 0.000 2.720 366 T HA -0.143 4.422 4.350 0.358 0.000 0.268 366 T C 1.693 176.419 174.700 0.043 0.000 1.037 366 T CA 1.563 63.681 62.100 0.029 0.000 1.144 366 T CB -0.187 68.697 68.868 0.027 0.000 0.864 366 T HN 0.338 nan 8.240 nan 0.000 0.444 367 R N 0.340 120.869 120.500 0.048 0.000 2.073 367 R HA 0.035 4.590 4.340 0.358 0.000 0.234 367 R C 2.488 178.839 176.300 0.085 0.000 1.134 367 R CA 1.323 57.468 56.100 0.074 0.000 0.952 367 R CB -0.520 29.843 30.300 0.106 0.000 0.850 367 R HN 0.398 nan 8.270 nan 0.000 0.433 368 I N 0.422 121.036 120.570 0.073 0.000 2.226 368 I HA -0.252 4.133 4.170 0.358 0.000 0.245 368 I C 2.397 178.600 176.117 0.142 0.000 1.100 368 I CA 1.763 63.126 61.300 0.106 0.000 1.374 368 I CB -0.522 37.502 38.000 0.040 0.000 1.057 368 I HN 0.346 nan 8.210 nan 0.000 0.413 369 T N -2.042 112.574 114.554 0.104 0.000 3.067 369 T HA 0.025 4.590 4.350 0.358 0.000 0.257 369 T C 0.977 175.735 174.700 0.097 0.000 1.105 369 T CA -0.072 62.099 62.100 0.119 0.000 1.104 369 T CB 0.084 69.008 68.868 0.093 0.000 0.925 369 T HN 0.183 nan 8.240 nan 0.000 0.498 370 K N 0.000 120.448 120.400 0.080 0.000 2.780 370 K HA 0.000 4.535 4.320 0.358 0.000 0.191 370 K CA 0.000 56.326 56.287 0.065 0.000 0.838 370 K CB 0.000 32.533 32.500 0.054 0.000 1.064 370 K HN 0.000 nan 8.250 nan 0.000 0.543