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 3gko_1_A DATA FIRST_RESID 2 DATA SEQUENCE AVKAARYGKD NVRVYKVHKD EKTGVQTVYE MTVCVLLEGE IETSYTKADN DATA SEQUENCE SVIVATDSIK NTIYITAKQN PVTPPELFGS ILGTHFIEKY NHIHAAHVNI DATA SEQUENCE VCHRWTRMDI DGKPHPHSFI RDSEEKRNVQ VDVVEGKGID IKSSLSGLTV DATA SEQUENCE LKSTNSQFWG FLRDEYTTLK ETWDRILSTD VDATWQWKNF SGLQEVRSHV DATA SEQUENCE PKFDATWATA REVTLKTFAE DNSASVQATM YKMAEQILAR QQLIETVEYS DATA SEQUENCE LPNKHYFEID LSWHKGLQNT GKNAEVFAPQ SDPNGLIKCT VGRSS 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.558 177.584 -0.043 0.000 1.274 2 A CA 0.000 52.024 52.037 -0.022 0.000 0.836 2 A CB 0.000 18.990 19.000 -0.016 0.000 0.831 3 V N 3.380 123.258 119.914 -0.059 0.000 2.479 3 V HA 0.166 4.292 4.120 0.009 0.000 0.281 3 V C 0.893 176.936 176.094 -0.085 0.000 1.031 3 V CA 0.214 62.447 62.300 -0.112 0.000 1.038 3 V CB 0.825 32.546 31.823 -0.170 0.000 0.981 3 V HN 0.872 nan 8.190 nan 0.000 0.478 4 K N 3.348 123.695 120.400 -0.087 0.000 2.276 4 K HA 0.442 4.768 4.320 0.009 0.000 0.198 4 K C 0.464 177.026 176.600 -0.064 0.000 1.052 4 K CA 0.831 57.082 56.287 -0.060 0.000 0.984 4 K CB 0.688 33.159 32.500 -0.049 0.000 0.836 4 K HN 0.744 nan 8.250 nan 0.000 0.490 5 A N 0.136 122.899 122.820 -0.096 0.000 2.589 5 A HA 0.762 5.088 4.320 0.009 0.000 0.296 5 A C -1.692 175.805 177.584 -0.145 0.000 1.062 5 A CA -0.216 51.770 52.037 -0.086 0.000 0.686 5 A CB 1.694 20.656 19.000 -0.063 0.000 1.282 5 A HN 0.069 nan 8.150 nan 0.000 0.404 6 A N 1.345 124.102 122.820 -0.105 0.000 2.582 6 A HA 0.875 5.200 4.320 0.009 0.000 0.297 6 A C -0.752 176.867 177.584 0.058 0.000 1.059 6 A CA -0.172 51.793 52.037 -0.120 0.000 0.705 6 A CB 1.216 19.982 19.000 -0.390 0.000 1.279 6 A HN 2.042 nan 8.150 nan 0.000 0.404 7 R N 0.385 120.968 120.500 0.138 0.000 2.629 7 R HA 0.823 5.168 4.340 0.009 0.000 0.266 7 R C -1.515 174.941 176.300 0.260 0.000 1.051 7 R CA -0.772 55.437 56.100 0.183 0.000 0.895 7 R CB 1.305 31.649 30.300 0.073 0.000 1.246 7 R HN 1.645 nan 8.270 nan 0.000 0.459 8 Y N -1.001 119.319 120.300 0.033 0.000 2.656 8 Y HA 0.865 5.421 4.550 0.010 0.000 0.334 8 Y C -0.627 175.233 175.900 -0.066 0.000 1.179 8 Y CA -0.270 57.831 58.100 0.002 0.000 1.050 8 Y CB 1.323 39.791 38.460 0.013 0.000 1.308 8 Y HN 1.116 nan 8.280 nan 0.000 0.456 9 G N 1.497 110.058 108.800 -0.399 0.000 2.399 9 G HA2 0.400 4.366 3.960 0.009 0.000 0.256 9 G HA3 0.400 4.366 3.960 0.009 0.000 0.256 9 G C -2.172 172.616 174.900 -0.188 0.000 1.236 9 G CA -1.083 43.733 45.100 -0.473 0.000 0.914 9 G HN 0.628 nan 8.290 nan 0.000 0.482 10 K N 0.466 120.760 120.400 -0.176 0.000 2.292 10 K HA 0.642 4.968 4.320 0.009 0.000 0.257 10 K C -1.421 175.133 176.600 -0.076 0.000 0.940 10 K CA -0.633 55.598 56.287 -0.093 0.000 0.811 10 K CB 1.787 34.236 32.500 -0.085 0.000 1.120 10 K HN 0.530 nan 8.250 nan 0.000 0.428 11 D N 1.716 122.091 120.400 -0.041 0.000 2.340 11 D HA 0.385 5.030 4.640 0.009 0.000 0.243 11 D C -0.610 175.688 176.300 -0.003 0.000 0.988 11 D CA 0.077 54.062 54.000 -0.024 0.000 0.959 11 D CB 0.775 41.564 40.800 -0.018 0.000 1.226 11 D HN 0.638 nan 8.370 nan 0.000 0.509 12 N N 0.598 119.305 118.700 0.012 0.000 2.727 12 N HA -0.133 4.612 4.740 0.009 0.000 0.249 12 N C -0.894 174.645 175.510 0.049 0.000 1.048 12 N CA 0.375 53.446 53.050 0.035 0.000 0.714 12 N CB -1.232 37.274 38.487 0.032 0.000 0.959 12 N HN 0.147 nan 8.380 nan 0.000 0.544 13 V N 1.406 121.346 119.914 0.044 0.000 2.353 13 V HA 0.153 4.279 4.120 0.009 0.000 0.264 13 V C 1.179 177.346 176.094 0.120 0.000 1.049 13 V CA -0.329 62.005 62.300 0.057 0.000 0.896 13 V CB 0.769 32.575 31.823 -0.027 0.000 1.025 13 V HN 0.092 nan 8.190 nan 0.000 0.475 14 R N 3.577 124.174 120.500 0.161 0.000 2.389 14 R HA 0.609 4.955 4.340 0.009 0.000 0.295 14 R C -0.973 175.479 176.300 0.254 0.000 1.075 14 R CA -0.332 55.881 56.100 0.189 0.000 1.005 14 R CB 1.296 31.685 30.300 0.148 0.000 0.987 14 R HN 0.510 nan 8.270 nan 0.000 0.452 15 V N 3.853 123.913 119.914 0.244 0.000 2.686 15 V HA 0.254 4.380 4.120 0.009 0.000 0.306 15 V C -1.306 174.938 176.094 0.249 0.000 1.065 15 V CA -0.999 61.455 62.300 0.256 0.000 0.894 15 V CB 1.561 33.507 31.823 0.205 0.000 1.004 15 V HN 0.670 nan 8.190 nan 0.000 0.424 16 Y N 4.112 124.464 120.300 0.087 0.000 2.446 16 Y HA 0.784 5.339 4.550 0.009 0.000 0.345 16 Y C -0.508 175.410 175.900 0.031 0.000 0.984 16 Y CA -0.903 57.237 58.100 0.068 0.000 1.058 16 Y CB 1.841 40.325 38.460 0.040 0.000 1.220 16 Y HN 0.655 nan 8.280 nan 0.000 0.455 17 K N 5.287 125.437 120.400 -0.417 0.000 2.501 17 K HA 0.683 5.008 4.320 0.009 0.000 0.252 17 K C -2.358 173.953 176.600 -0.481 0.000 0.934 17 K CA -0.901 55.222 56.287 -0.273 0.000 0.797 17 K CB 2.299 34.724 32.500 -0.124 0.000 1.270 17 K HN 0.621 nan 8.250 nan 0.000 0.431 18 V N 3.918 123.689 119.914 -0.237 0.000 2.680 18 V HA 0.468 4.593 4.120 0.009 0.000 0.309 18 V C -1.373 174.748 176.094 0.046 0.000 1.052 18 V CA -0.423 61.787 62.300 -0.150 0.000 0.908 18 V CB 1.686 33.498 31.823 -0.019 0.000 1.001 18 V HN 0.913 nan 8.190 nan 0.000 0.431 19 H N 5.788 124.862 119.070 0.008 0.000 2.489 19 H HA 0.539 5.101 4.556 0.009 0.000 0.343 19 H C -1.186 174.168 175.328 0.044 0.000 1.086 19 H CA -0.754 55.325 56.048 0.050 0.000 1.198 19 H CB 1.718 31.549 29.762 0.116 0.000 1.490 19 H HN 0.672 nan 8.280 nan 0.000 0.504 20 K N 3.996 124.130 120.400 -0.443 0.000 2.394 20 K HA 0.102 4.428 4.320 0.009 0.000 0.260 20 K C -0.891 175.508 176.600 -0.336 0.000 0.967 20 K CA -0.906 55.239 56.287 -0.237 0.000 0.855 20 K CB 1.739 34.166 32.500 -0.121 0.000 1.101 20 K HN 0.483 nan 8.250 nan 0.000 0.433 21 D N 3.291 123.627 120.400 -0.105 0.000 2.336 21 D HA 0.017 4.662 4.640 0.009 0.000 0.249 21 D C 0.443 176.734 176.300 -0.014 0.000 1.213 21 D CA 0.152 54.148 54.000 -0.006 0.000 0.870 21 D CB 0.868 41.748 40.800 0.133 0.000 1.076 21 D HN 0.483 nan 8.370 nan 0.000 0.483 22 E N 2.542 122.723 120.200 -0.032 0.000 2.204 22 E HA -0.151 4.205 4.350 0.009 0.000 0.194 22 E C 1.414 178.013 176.600 -0.002 0.000 0.989 22 E CA 0.682 57.070 56.400 -0.020 0.000 0.824 22 E CB 0.418 30.103 29.700 -0.025 0.000 0.756 22 E HN 0.377 nan 8.360 nan 0.000 0.477 23 K N 0.085 120.491 120.400 0.011 0.000 2.007 23 K HA -0.054 4.272 4.320 0.009 0.000 0.206 23 K C 2.413 179.022 176.600 0.015 0.000 1.047 23 K CA 1.797 58.093 56.287 0.014 0.000 0.937 23 K CB -0.599 31.915 32.500 0.022 0.000 0.718 23 K HN 0.255 nan 8.250 nan 0.000 0.438 24 T N -3.266 111.302 114.554 0.024 0.000 3.051 24 T HA 0.199 4.554 4.350 0.009 0.000 0.255 24 T C 1.484 176.194 174.700 0.017 0.000 1.085 24 T CA 0.913 63.025 62.100 0.020 0.000 1.109 24 T CB 0.334 69.220 68.868 0.029 0.000 0.921 24 T HN 0.347 nan 8.240 nan 0.000 0.488 25 G N 0.918 109.733 108.800 0.024 0.000 2.199 25 G HA2 -0.244 3.722 3.960 0.009 0.000 0.254 25 G HA3 -0.244 3.722 3.960 0.009 0.000 0.254 25 G C 0.119 175.053 174.900 0.056 0.000 0.982 25 G CA 0.000 45.118 45.100 0.030 0.000 0.632 25 G HN 0.719 nan 8.290 nan 0.000 0.529 26 V N 2.051 122.000 119.914 0.059 0.000 2.572 26 V HA 0.377 4.502 4.120 0.009 0.000 0.291 26 V C 0.657 176.837 176.094 0.143 0.000 1.039 26 V CA 0.343 62.693 62.300 0.084 0.000 1.055 26 V CB 1.341 33.206 31.823 0.071 0.000 0.969 26 V HN 0.488 nan 8.190 nan 0.000 0.482 27 Q N 2.721 122.637 119.800 0.194 0.000 2.306 27 Q HA 0.634 4.980 4.340 0.009 0.000 0.265 27 Q C -0.836 175.359 176.000 0.325 0.000 1.022 27 Q CA -0.667 55.277 55.803 0.235 0.000 0.853 27 Q CB 2.368 31.247 28.738 0.236 0.000 1.327 27 Q HN 0.721 nan 8.270 nan 0.000 0.449 28 T N 0.957 115.627 114.554 0.194 0.000 2.881 28 T HA 0.464 4.820 4.350 0.009 0.000 0.290 28 T C -0.484 173.949 174.700 -0.445 0.000 1.000 28 T CA -0.693 61.392 62.100 -0.025 0.000 0.978 28 T CB 1.379 70.217 68.868 -0.050 0.000 0.997 28 T HN 0.475 nan 8.240 nan 0.000 0.443 29 V N 1.103 120.453 119.914 -0.941 0.000 2.732 29 V HA 0.858 4.984 4.120 0.009 0.000 0.310 29 V C -1.705 173.754 176.094 -1.057 0.000 1.053 29 V CA -0.941 60.742 62.300 -1.028 0.000 0.957 29 V CB 1.190 32.322 31.823 -1.152 0.000 1.018 29 V HN 0.828 nan 8.190 nan 0.000 0.452 30 Y N 0.936 120.963 120.300 -0.456 0.000 2.421 30 Y HA 0.746 5.302 4.550 0.010 0.000 0.339 30 Y C -0.104 175.715 175.900 -0.135 0.000 0.996 30 Y CA -0.539 57.427 58.100 -0.223 0.000 1.046 30 Y CB 2.138 40.451 38.460 -0.245 0.000 1.226 30 Y HN 0.884 nan 8.280 nan 0.000 0.445 31 E N 5.010 125.347 120.200 0.227 0.000 2.292 31 E HA 0.762 5.118 4.350 0.009 0.000 0.272 31 E C -1.288 175.464 176.600 0.253 0.000 0.881 31 E CA -0.831 55.754 56.400 0.308 0.000 0.754 31 E CB 1.745 31.774 29.700 0.549 0.000 1.201 31 E HN 0.748 nan 8.360 nan 0.000 0.425 32 M N 0.325 120.070 119.600 0.242 0.000 2.813 32 M HA 0.596 5.082 4.480 0.009 0.000 0.270 32 M C -1.437 174.983 176.300 0.200 0.000 1.267 32 M CA -0.804 54.559 55.300 0.106 0.000 0.822 32 M CB 2.341 34.929 32.600 -0.020 0.000 1.671 32 M HN 0.227 nan 8.290 nan 0.000 0.468 33 T N 1.393 116.013 114.554 0.109 0.000 2.841 33 T HA 0.668 5.024 4.350 0.009 0.000 0.285 33 T C -0.928 173.812 174.700 0.067 0.000 0.991 33 T CA -0.526 61.664 62.100 0.149 0.000 0.966 33 T CB 1.839 70.836 68.868 0.215 0.000 0.962 33 T HN 0.497 nan 8.240 nan 0.000 0.438 34 V N 2.103 122.061 119.914 0.074 0.000 2.628 34 V HA 0.687 4.813 4.120 0.009 0.000 0.306 34 V C -0.200 175.904 176.094 0.017 0.000 1.045 34 V CA -0.843 61.490 62.300 0.055 0.000 0.905 34 V CB 1.854 33.738 31.823 0.102 0.000 0.997 34 V HN 1.071 nan 8.190 nan 0.000 0.436 35 C N 4.716 124.013 119.300 -0.004 0.000 2.431 35 C HA 0.844 5.309 4.460 0.009 0.000 0.321 35 C C -0.828 174.126 174.990 -0.060 0.000 1.202 35 C CA -0.158 58.839 59.018 -0.035 0.000 1.398 35 C CB 0.719 28.440 27.740 -0.032 0.000 2.047 35 C HN 0.726 nan 8.230 nan 0.000 0.465 36 V N 7.419 127.265 119.914 -0.113 0.000 2.483 36 V HA 0.513 4.639 4.120 0.009 0.000 0.297 36 V C -0.492 175.437 176.094 -0.275 0.000 1.027 36 V CA -0.297 61.891 62.300 -0.186 0.000 0.855 36 V CB 1.543 33.221 31.823 -0.242 0.000 0.995 36 V HN 0.802 nan 8.190 nan 0.000 0.424 37 L N 5.915 127.005 121.223 -0.222 0.000 2.362 37 L HA 0.651 4.997 4.340 0.009 0.000 0.275 37 L C -0.726 175.997 176.870 -0.244 0.000 0.998 37 L CA -0.519 54.176 54.840 -0.242 0.000 0.820 37 L CB 2.002 44.008 42.059 -0.089 0.000 1.270 37 L HN 0.397 nan 8.230 nan 0.000 0.415 38 L N 2.351 123.323 121.223 -0.418 0.000 2.334 38 L HA 0.601 4.947 4.340 0.009 0.000 0.272 38 L C -0.289 176.547 176.870 -0.058 0.000 1.020 38 L CA -0.655 53.996 54.840 -0.315 0.000 0.812 38 L CB 2.020 43.789 42.059 -0.482 0.000 1.264 38 L HN 0.603 nan 8.230 nan 0.000 0.439 39 E N 0.153 120.346 120.200 -0.012 0.000 2.343 39 E HA 0.778 5.134 4.350 0.009 0.000 0.270 39 E C -0.488 176.129 176.600 0.028 0.000 0.895 39 E CA -0.620 55.828 56.400 0.080 0.000 0.767 39 E CB 2.875 32.656 29.700 0.134 0.000 1.248 39 E HN 0.789 nan 8.360 nan 0.000 0.440 40 G N 0.907 109.754 108.800 0.078 0.000 2.367 40 G HA2 -0.011 3.954 3.960 0.009 0.000 0.272 40 G HA3 -0.011 3.954 3.960 0.009 0.000 0.272 40 G C -1.346 173.638 174.900 0.139 0.000 1.271 40 G CA -0.907 44.221 45.100 0.046 0.000 0.893 40 G HN 0.433 nan 8.290 nan 0.000 0.485 41 E N 1.102 121.393 120.200 0.152 0.000 1.972 41 E HA 0.303 4.659 4.350 0.009 0.000 0.292 41 E C 0.933 177.658 176.600 0.207 0.000 1.193 41 E CA 0.045 56.563 56.400 0.196 0.000 1.228 41 E CB -0.211 29.624 29.700 0.225 0.000 1.167 41 E HN 0.492 nan 8.360 nan 0.000 0.479 42 I N -2.196 118.480 120.570 0.177 0.000 4.147 42 I HA 0.200 4.376 4.170 0.009 0.000 0.329 42 I C 0.853 177.090 176.117 0.201 0.000 1.424 42 I CA -0.301 61.101 61.300 0.170 0.000 1.127 42 I CB 0.443 38.547 38.000 0.173 0.000 1.128 42 I HN -0.027 nan 8.210 nan 0.000 0.417 43 E N 2.190 122.490 120.200 0.166 0.000 2.130 43 E HA -0.207 4.149 4.350 0.009 0.000 0.196 43 E C 2.182 178.891 176.600 0.182 0.000 0.998 43 E CA 2.576 59.075 56.400 0.165 0.000 0.806 43 E CB -0.386 29.352 29.700 0.064 0.000 0.738 43 E HN 0.724 nan 8.360 nan 0.000 0.459 44 T N -1.482 113.133 114.554 0.102 0.000 2.929 44 T HA -0.162 4.194 4.350 0.009 0.000 0.271 44 T C 1.940 176.653 174.700 0.022 0.000 1.085 44 T CA 1.159 63.291 62.100 0.054 0.000 1.125 44 T CB -0.432 68.447 68.868 0.018 0.000 0.874 44 T HN 0.225 nan 8.240 nan 0.000 0.494 45 S N 0.398 116.094 115.700 -0.006 0.000 2.423 45 S HA -0.068 4.408 4.470 0.009 0.000 0.231 45 S C 1.700 176.180 174.600 -0.199 0.000 1.014 45 S CA 0.393 58.494 58.200 -0.165 0.000 0.965 45 S CB -0.821 62.176 63.200 -0.338 0.000 0.785 45 S HN 0.646 nan 8.310 nan 0.000 0.495 46 Y N 2.465 122.725 120.300 -0.067 0.000 2.347 46 Y HA 0.098 4.654 4.550 0.009 0.000 0.294 46 Y C 3.214 179.093 175.900 -0.036 0.000 1.117 46 Y CA 1.144 59.214 58.100 -0.051 0.000 1.184 46 Y CB -0.711 37.725 38.460 -0.039 0.000 1.047 46 Y HN 0.525 nan 8.280 nan 0.000 0.546 47 T N -3.208 111.430 114.554 0.140 0.000 3.051 47 T HA 0.080 4.436 4.350 0.009 0.000 0.255 47 T C 1.205 175.924 174.700 0.031 0.000 1.085 47 T CA 0.536 62.678 62.100 0.070 0.000 1.109 47 T CB 0.122 69.024 68.868 0.055 0.000 0.921 47 T HN -0.038 nan 8.240 nan 0.000 0.488 48 K N 0.756 121.166 120.400 0.016 0.000 2.501 48 K HA 0.626 4.952 4.320 0.009 0.000 0.204 48 K C 0.783 177.370 176.600 -0.021 0.000 1.067 48 K CA 0.342 56.627 56.287 -0.003 0.000 1.060 48 K CB 0.804 33.302 32.500 -0.003 0.000 0.873 48 K HN 0.411 nan 8.250 nan 0.000 0.540 49 A N 2.111 124.910 122.820 -0.035 0.000 2.822 49 A HA -0.211 4.115 4.320 0.009 0.000 0.287 49 A C -0.107 177.437 177.584 -0.066 0.000 1.479 49 A CA 1.190 53.192 52.037 -0.059 0.000 0.779 49 A CB -2.096 16.877 19.000 -0.045 0.000 1.022 49 A HN 0.374 nan 8.150 nan 0.000 0.532 50 D N 0.018 120.377 120.400 -0.068 0.000 2.468 50 D HA 0.396 5.042 4.640 0.009 0.000 0.218 50 D C 0.920 177.160 176.300 -0.099 0.000 1.155 50 D CA -0.352 53.607 54.000 -0.068 0.000 0.924 50 D CB 0.022 40.793 40.800 -0.049 0.000 1.029 50 D HN 0.259 nan 8.370 nan 0.000 0.515 51 N N 1.320 119.959 118.700 -0.102 0.000 2.461 51 N HA -0.113 4.632 4.740 0.009 0.000 0.188 51 N C 1.606 177.054 175.510 -0.104 0.000 1.134 51 N CA 0.312 53.289 53.050 -0.123 0.000 0.878 51 N CB 0.162 38.584 38.487 -0.109 0.000 0.972 51 N HN 0.482 nan 8.380 nan 0.000 0.456 52 S N -0.046 115.599 115.700 -0.091 0.000 2.442 52 S HA -0.105 4.371 4.470 0.009 0.000 0.236 52 S C 1.864 176.385 174.600 -0.131 0.000 1.007 52 S CA 1.060 59.205 58.200 -0.092 0.000 0.965 52 S CB -0.614 62.536 63.200 -0.085 0.000 0.773 52 S HN 0.175 nan 8.310 nan 0.000 0.504 53 V N -1.336 118.496 119.914 -0.137 0.000 3.623 53 V HA 0.460 4.586 4.120 0.009 0.000 0.271 53 V C 0.627 176.745 176.094 0.039 0.000 1.248 53 V CA -0.233 61.982 62.300 -0.142 0.000 1.156 53 V CB -0.979 30.804 31.823 -0.067 0.000 0.870 53 V HN 0.475 nan 8.190 nan 0.000 0.453 54 I N 1.483 122.008 120.570 -0.075 0.000 2.312 54 I HA 0.275 4.451 4.170 0.009 0.000 0.291 54 I C -0.297 175.804 176.117 -0.026 0.000 1.031 54 I CA -0.520 60.711 61.300 -0.116 0.000 1.293 54 I CB 1.659 39.503 38.000 -0.260 0.000 1.403 54 I HN -0.067 nan 8.210 nan 0.000 0.484 55 V N 7.188 127.127 119.914 0.041 0.000 2.372 55 V HA 0.224 4.350 4.120 0.009 0.000 0.261 55 V C 0.932 177.078 176.094 0.085 0.000 1.055 55 V CA -0.593 61.669 62.300 -0.063 0.000 0.930 55 V CB 0.824 32.461 31.823 -0.309 0.000 1.031 55 V HN 0.879 nan 8.190 nan 0.000 0.479 56 A N 4.350 127.202 122.820 0.053 0.000 2.587 56 A HA 0.139 4.464 4.320 0.009 0.000 0.235 56 A C 1.756 179.392 177.584 0.087 0.000 1.044 56 A CA 0.694 52.775 52.037 0.074 0.000 0.754 56 A CB 0.065 19.090 19.000 0.042 0.000 0.968 56 A HN 1.130 nan 8.150 nan 0.000 0.509 57 T N -0.364 114.252 114.554 0.104 0.000 2.881 57 T HA -0.197 4.159 4.350 0.009 0.000 0.270 57 T C 1.224 175.931 174.700 0.012 0.000 1.068 57 T CA 1.940 64.058 62.100 0.029 0.000 1.131 57 T CB -0.402 68.488 68.868 0.037 0.000 0.871 57 T HN 0.739 nan 8.240 nan 0.000 0.479 58 D N 1.057 121.477 120.400 0.033 0.000 2.144 58 D HA -0.063 4.583 4.640 0.009 0.000 0.200 58 D C 2.210 178.539 176.300 0.048 0.000 0.978 58 D CA 1.170 55.192 54.000 0.037 0.000 0.833 58 D CB -0.253 40.574 40.800 0.044 0.000 0.961 58 D HN 0.424 nan 8.370 nan 0.000 0.470 59 S N -0.560 115.179 115.700 0.065 0.000 2.387 59 S HA -0.043 4.433 4.470 0.009 0.000 0.226 59 S C 2.035 176.712 174.600 0.129 0.000 1.026 59 S CA 0.415 58.675 58.200 0.100 0.000 0.972 59 S CB -0.171 63.099 63.200 0.117 0.000 0.814 59 S HN 0.341 nan 8.310 nan 0.000 0.477 60 I N 1.636 122.264 120.570 0.096 0.000 2.286 60 I HA -0.215 3.961 4.170 0.009 0.000 0.248 60 I C 2.532 178.680 176.117 0.051 0.000 1.115 60 I CA 1.169 62.542 61.300 0.122 0.000 1.392 60 I CB -0.259 37.669 38.000 -0.120 0.000 1.065 60 I HN 0.262 nan 8.210 nan 0.000 0.418 61 K N 1.155 121.528 120.400 -0.045 0.000 2.026 61 K HA -0.216 4.110 4.320 0.009 0.000 0.208 61 K C 1.947 178.370 176.600 -0.293 0.000 1.048 61 K CA 1.767 57.935 56.287 -0.199 0.000 0.929 61 K CB -0.061 32.358 32.500 -0.136 0.000 0.713 61 K HN 0.243 nan 8.250 nan 0.000 0.439 62 N N 0.355 119.027 118.700 -0.048 0.000 2.104 62 N HA -0.134 4.612 4.740 0.009 0.000 0.190 62 N C 1.700 177.237 175.510 0.045 0.000 1.024 62 N CA 1.894 54.991 53.050 0.079 0.000 0.853 62 N CB -0.794 37.765 38.487 0.120 0.000 1.008 62 N HN 0.272 nan 8.380 nan 0.000 0.424 63 T N 1.655 116.229 114.554 0.033 0.000 2.788 63 T HA 0.011 4.367 4.350 0.009 0.000 0.268 63 T C 2.092 176.763 174.700 -0.048 0.000 1.044 63 T CA 0.582 62.667 62.100 -0.025 0.000 1.139 63 T CB -0.127 68.761 68.868 0.034 0.000 0.867 63 T HN 0.205 nan 8.240 nan 0.000 0.454 64 I N -0.084 120.464 120.570 -0.037 0.000 2.179 64 I HA -0.176 3.999 4.170 0.009 0.000 0.242 64 I C 2.145 178.323 176.117 0.100 0.000 1.088 64 I CA 1.397 62.697 61.300 -0.000 0.000 1.357 64 I CB -0.368 37.573 38.000 -0.099 0.000 1.051 64 I HN 0.217 nan 8.210 nan 0.000 0.409 65 Y N 0.650 121.011 120.300 0.101 0.000 2.163 65 Y HA -0.171 4.384 4.550 0.009 0.000 0.288 65 Y C 2.415 178.346 175.900 0.051 0.000 1.136 65 Y CA 0.979 59.124 58.100 0.076 0.000 1.147 65 Y CB -0.910 37.584 38.460 0.056 0.000 0.987 65 Y HN 0.078 nan 8.280 nan 0.000 0.509 66 I N -0.651 120.027 120.570 0.181 0.000 2.179 66 I HA -0.321 3.855 4.170 0.009 0.000 0.242 66 I C 2.147 178.286 176.117 0.036 0.000 1.088 66 I CA 1.882 63.224 61.300 0.070 0.000 1.357 66 I CB -0.676 37.323 38.000 -0.001 0.000 1.051 66 I HN 0.192 nan 8.210 nan 0.000 0.409 67 T N 0.687 115.252 114.554 0.018 0.000 2.788 67 T HA -0.122 4.233 4.350 0.009 0.000 0.268 67 T C 2.011 176.861 174.700 0.250 0.000 1.044 67 T CA 1.357 63.478 62.100 0.035 0.000 1.139 67 T CB -0.281 68.531 68.868 -0.092 0.000 0.867 67 T HN 0.478 nan 8.240 nan 0.000 0.454 68 A N 1.407 124.414 122.820 0.311 0.000 1.969 68 A HA -0.040 4.286 4.320 0.009 0.000 0.218 68 A C 2.178 179.782 177.584 0.033 0.000 1.169 68 A CA 1.743 53.852 52.037 0.121 0.000 0.635 68 A CB -0.397 18.605 19.000 0.004 0.000 0.810 68 A HN 0.367 nan 8.150 nan 0.000 0.445 69 K N 0.177 120.616 120.400 0.065 0.000 2.103 69 K HA -0.048 4.278 4.320 0.009 0.000 0.204 69 K C 1.685 178.295 176.600 0.017 0.000 1.052 69 K CA 1.633 57.939 56.287 0.032 0.000 0.945 69 K CB -0.198 32.325 32.500 0.039 0.000 0.722 69 K HN 0.576 nan 8.250 nan 0.000 0.443 70 Q N -0.035 119.779 119.800 0.023 0.000 2.282 70 Q HA 0.201 4.547 4.340 0.009 0.000 0.206 70 Q C -0.521 175.486 176.000 0.011 0.000 0.878 70 Q CA -0.104 55.703 55.803 0.007 0.000 0.944 70 Q CB 0.560 29.292 28.738 -0.011 0.000 1.100 70 Q HN 0.203 nan 8.270 nan 0.000 0.509 71 N N 0.550 119.270 118.700 0.033 0.000 2.525 71 N HA 0.383 5.128 4.740 0.009 0.000 0.270 71 N C -2.963 172.549 175.510 0.003 0.000 1.321 71 N CA -1.543 51.531 53.050 0.040 0.000 0.797 71 N CB 1.973 40.519 38.487 0.099 0.000 1.529 71 N HN -0.238 nan 8.380 nan 0.000 0.491 72 P HA 0.063 nan 4.420 nan 0.000 0.271 72 P C 0.960 178.152 177.300 -0.181 0.000 1.216 72 P CA -0.321 62.702 63.100 -0.129 0.000 0.776 72 P CB 0.758 32.392 31.700 -0.109 0.000 0.881 73 V N -0.455 119.194 119.914 -0.442 0.000 3.647 73 V HA 0.189 4.315 4.120 0.009 0.000 0.279 73 V C 0.364 176.178 176.094 -0.467 0.000 1.314 73 V CA 0.509 62.408 62.300 -0.669 0.000 1.125 73 V CB -1.013 30.306 31.823 -0.840 0.000 0.907 73 V HN 0.613 nan 8.190 nan 0.000 0.434 74 T N -1.215 113.099 114.554 -0.400 0.000 2.909 74 T HA 0.662 5.018 4.350 0.009 0.000 0.299 74 T C -3.024 171.584 174.700 -0.153 0.000 1.073 74 T CA -1.694 60.238 62.100 -0.280 0.000 0.999 74 T CB 2.260 70.923 68.868 -0.343 0.000 1.098 74 T HN 0.187 nan 8.240 nan 0.000 0.477 75 P HA 0.270 nan 4.420 nan 0.000 0.274 75 P C -1.924 175.293 177.300 -0.138 0.000 1.237 75 P CA -1.523 61.524 63.100 -0.087 0.000 0.793 75 P CB 0.471 32.184 31.700 0.021 0.000 0.977 76 P HA -0.175 nan 4.420 nan 0.000 0.218 76 P C 1.085 178.283 177.300 -0.170 0.000 1.148 76 P CA 1.504 64.541 63.100 -0.104 0.000 0.822 76 P CB 0.194 31.828 31.700 -0.111 0.000 0.784 77 E N -0.187 119.790 120.200 -0.371 0.000 2.085 77 E HA -0.159 4.197 4.350 0.009 0.000 0.194 77 E C 2.022 178.305 176.600 -0.528 0.000 0.994 77 E CA 0.815 56.832 56.400 -0.638 0.000 0.801 77 E CB -1.066 27.711 29.700 -1.538 0.000 0.743 77 E HN 0.165 nan 8.360 nan 0.000 0.453 78 L N -0.313 120.662 121.223 -0.412 0.000 2.023 78 L HA -0.052 4.293 4.340 0.009 0.000 0.205 78 L C 2.014 178.815 176.870 -0.114 0.000 1.073 78 L CA 1.560 56.267 54.840 -0.221 0.000 0.745 78 L CB -0.659 41.334 42.059 -0.110 0.000 0.900 78 L HN 0.134 nan 8.230 nan 0.000 0.435 79 F N 0.719 120.551 119.950 -0.197 0.000 2.126 79 F HA -0.080 4.453 4.527 0.010 0.000 0.299 79 F C 2.188 177.913 175.800 -0.125 0.000 1.096 79 F CA 1.724 59.633 58.000 -0.151 0.000 1.255 79 F CB -1.028 37.882 39.000 -0.151 0.000 0.997 79 F HN 0.155 nan 8.300 nan 0.000 0.479 80 G N -1.037 107.646 108.800 -0.195 0.000 2.422 80 G HA2 -0.235 3.731 3.960 0.009 0.000 0.218 80 G HA3 -0.235 3.731 3.960 0.009 0.000 0.218 80 G C 1.825 176.582 174.900 -0.237 0.000 1.146 80 G CA 0.991 45.944 45.100 -0.245 0.000 0.769 80 G HN 0.438 nan 8.290 nan 0.000 0.547 81 S N 0.376 115.951 115.700 -0.208 0.000 2.368 81 S HA -0.008 4.468 4.470 0.009 0.000 0.224 81 S C 2.277 176.780 174.600 -0.160 0.000 1.029 81 S CA 0.768 58.874 58.200 -0.158 0.000 0.988 81 S CB -0.184 62.922 63.200 -0.156 0.000 0.838 81 S HN 0.385 nan 8.310 nan 0.000 0.462 82 I N 0.959 121.405 120.570 -0.206 0.000 2.179 82 I HA -0.174 4.002 4.170 0.009 0.000 0.242 82 I C 2.317 178.292 176.117 -0.236 0.000 1.088 82 I CA 0.842 62.025 61.300 -0.195 0.000 1.357 82 I CB -0.313 37.574 38.000 -0.187 0.000 1.051 82 I HN 0.236 nan 8.210 nan 0.000 0.409 83 L N 1.167 122.155 121.223 -0.391 0.000 2.017 83 L HA -0.090 4.256 4.340 0.009 0.000 0.208 83 L C 2.342 179.172 176.870 -0.066 0.000 1.073 83 L CA 2.276 56.910 54.840 -0.343 0.000 0.745 83 L CB -1.254 40.479 42.059 -0.543 0.000 0.894 83 L HN 0.193 nan 8.230 nan 0.000 0.432 84 G N -2.141 106.630 108.800 -0.048 0.000 2.418 84 G HA2 -0.234 3.732 3.960 0.009 0.000 0.217 84 G HA3 -0.234 3.732 3.960 0.009 0.000 0.217 84 G C 1.448 176.376 174.900 0.047 0.000 1.158 84 G CA 1.118 46.252 45.100 0.058 0.000 0.771 84 G HN 0.425 nan 8.290 nan 0.000 0.545 85 T N 0.027 114.563 114.554 -0.029 0.000 2.788 85 T HA -0.142 4.214 4.350 0.009 0.000 0.268 85 T C 2.017 176.675 174.700 -0.069 0.000 1.044 85 T CA 1.623 63.698 62.100 -0.041 0.000 1.139 85 T CB -0.336 68.499 68.868 -0.055 0.000 0.867 85 T HN 0.604 nan 8.240 nan 0.000 0.454 86 H N 0.633 119.585 119.070 -0.197 0.000 2.319 86 H HA -0.105 4.457 4.556 0.009 0.000 0.297 86 H C 1.769 176.915 175.328 -0.304 0.000 1.097 86 H CA 1.746 57.606 56.048 -0.313 0.000 1.285 86 H CB -0.599 28.866 29.762 -0.496 0.000 1.368 86 H HN 0.357 nan 8.280 nan 0.000 0.495 87 F N 0.599 120.430 119.950 -0.200 0.000 2.134 87 F HA -0.113 4.420 4.527 0.009 0.000 0.299 87 F C 2.562 178.278 175.800 -0.140 0.000 1.097 87 F CA 1.495 59.408 58.000 -0.145 0.000 1.264 87 F CB -0.537 38.453 39.000 -0.015 0.000 1.001 87 F HN 0.371 nan 8.300 nan 0.000 0.479 88 I N -2.432 118.159 120.570 0.035 0.000 3.111 88 I HA -0.035 4.141 4.170 0.009 0.000 0.272 88 I C 1.533 177.609 176.117 -0.068 0.000 1.268 88 I CA 1.263 62.556 61.300 -0.012 0.000 1.467 88 I CB -0.450 37.550 38.000 0.001 0.000 1.087 88 I HN 0.152 nan 8.210 nan 0.000 0.467 89 E N 1.378 121.487 120.200 -0.152 0.000 2.216 89 E HA -0.084 4.272 4.350 0.009 0.000 0.192 89 E C 1.753 178.199 176.600 -0.256 0.000 0.973 89 E CA 0.265 56.567 56.400 -0.163 0.000 0.851 89 E CB 0.181 29.790 29.700 -0.150 0.000 0.804 89 E HN 0.281 nan 8.360 nan 0.000 0.477 90 K N 0.453 120.569 120.400 -0.473 0.000 2.116 90 K HA -0.040 4.286 4.320 0.009 0.000 0.203 90 K C -0.224 175.959 176.600 -0.696 0.000 1.052 90 K CA 0.943 56.810 56.287 -0.698 0.000 0.952 90 K CB 0.054 31.832 32.500 -1.204 0.000 0.729 90 K HN -0.042 nan 8.250 nan 0.000 0.446 91 Y N 1.295 121.526 120.300 -0.115 0.000 2.356 91 Y HA 0.310 4.865 4.550 0.009 0.000 0.334 91 Y C 0.646 176.514 175.900 -0.052 0.000 0.958 91 Y CA -1.055 57.023 58.100 -0.036 0.000 1.196 91 Y CB 1.184 39.603 38.460 -0.067 0.000 1.137 91 Y HN -0.004 nan 8.280 nan 0.000 0.485 92 N N 1.295 120.087 118.700 0.152 0.000 2.192 92 N HA -0.213 4.532 4.740 0.009 0.000 0.188 92 N C 1.588 177.146 175.510 0.079 0.000 1.013 92 N CA 1.595 54.714 53.050 0.116 0.000 0.863 92 N CB -0.185 38.379 38.487 0.129 0.000 0.990 92 N HN 0.778 nan 8.380 nan 0.000 0.430 93 H N -0.811 118.224 119.070 -0.058 0.000 2.539 93 H HA 0.160 4.721 4.556 0.010 0.000 0.267 93 H C 0.126 175.153 175.328 -0.501 0.000 0.982 93 H CA -0.163 55.762 56.048 -0.206 0.000 1.146 93 H CB 0.142 29.876 29.762 -0.047 0.000 1.382 93 H HN -0.019 nan 8.280 nan 0.000 0.577 94 I N 3.248 123.365 120.570 -0.755 0.000 2.304 94 I HA 0.062 4.238 4.170 0.009 0.000 0.291 94 I C 0.491 176.318 176.117 -0.484 0.000 1.018 94 I CA -0.402 60.552 61.300 -0.577 0.000 1.260 94 I CB 0.965 38.772 38.000 -0.322 0.000 1.390 94 I HN 0.304 nan 8.210 nan 0.000 0.475 95 H N 4.621 123.663 119.070 -0.047 0.000 2.652 95 H HA 0.517 5.079 4.556 0.009 0.000 0.274 95 H C 0.311 175.607 175.328 -0.054 0.000 1.021 95 H CA 0.019 56.050 56.048 -0.029 0.000 1.187 95 H CB 1.192 30.952 29.762 -0.004 0.000 1.505 95 H HN 0.621 nan 8.280 nan 0.000 0.530 96 A N 0.723 123.527 122.820 -0.027 0.000 2.517 96 A HA 0.720 5.045 4.320 0.009 0.000 0.297 96 A C -1.163 176.241 177.584 -0.299 0.000 1.050 96 A CA -0.203 51.736 52.037 -0.163 0.000 0.694 96 A CB 1.383 20.292 19.000 -0.151 0.000 1.277 96 A HN 0.192 nan 8.150 nan 0.000 0.400 97 A N 2.215 124.805 122.820 -0.384 0.000 2.343 97 A HA 0.733 5.059 4.320 0.009 0.000 0.308 97 A C -1.077 176.234 177.584 -0.456 0.000 1.092 97 A CA -0.514 51.321 52.037 -0.337 0.000 0.751 97 A CB 0.705 19.651 19.000 -0.089 0.000 1.203 97 A HN 0.808 nan 8.150 nan 0.000 0.452 98 H N 2.334 121.340 119.070 -0.108 0.000 2.638 98 H HA 0.407 4.969 4.556 0.009 0.000 0.303 98 H C -0.986 174.283 175.328 -0.098 0.000 1.034 98 H CA -0.302 55.694 56.048 -0.086 0.000 1.225 98 H CB 1.362 31.074 29.762 -0.084 0.000 1.394 98 H HN 0.326 nan 8.280 nan 0.000 0.477 99 V N 4.510 124.427 119.914 0.004 0.000 2.357 99 V HA 0.151 4.277 4.120 0.009 0.000 0.284 99 V C 0.500 176.582 176.094 -0.021 0.000 1.018 99 V CA -0.831 61.453 62.300 -0.027 0.000 0.841 99 V CB 1.585 33.372 31.823 -0.059 0.000 0.991 99 V HN 0.688 nan 8.190 nan 0.000 0.437 100 N N 5.209 123.897 118.700 -0.021 0.000 2.372 100 N HA 0.625 5.370 4.740 0.009 0.000 0.291 100 N C -1.439 174.060 175.510 -0.019 0.000 1.024 100 N CA -0.408 52.626 53.050 -0.027 0.000 0.873 100 N CB 1.910 40.379 38.487 -0.030 0.000 1.206 100 N HN 0.606 nan 8.380 nan 0.000 0.486 101 I N 2.469 123.020 120.570 -0.031 0.000 2.499 101 I HA 0.282 4.458 4.170 0.009 0.000 0.288 101 I C -0.632 175.436 176.117 -0.082 0.000 1.048 101 I CA -0.963 60.321 61.300 -0.026 0.000 1.062 101 I CB 2.324 40.329 38.000 0.009 0.000 1.238 101 I HN 0.107 nan 8.210 nan 0.000 0.426 102 V N 5.068 124.910 119.914 -0.120 0.000 2.357 102 V HA 0.293 4.419 4.120 0.009 0.000 0.284 102 V C -0.285 175.571 176.094 -0.397 0.000 1.018 102 V CA -0.494 61.672 62.300 -0.223 0.000 0.841 102 V CB 1.471 33.169 31.823 -0.208 0.000 0.991 102 V HN 0.802 nan 8.190 nan 0.000 0.437 103 C N 5.574 124.667 119.300 -0.345 0.000 2.307 103 C HA 0.511 4.977 4.460 0.009 0.000 0.340 103 C C 0.325 175.070 174.990 -0.408 0.000 1.275 103 C CA -0.773 58.045 59.018 -0.333 0.000 1.811 103 C CB -0.569 27.050 27.740 -0.202 0.000 2.372 103 C HN 0.774 nan 8.230 nan 0.000 0.531 104 H N 1.770 120.783 119.070 -0.094 0.000 2.472 104 H HA 0.366 4.927 4.556 0.009 0.000 0.335 104 H C 0.038 175.217 175.328 -0.249 0.000 1.136 104 H CA -0.200 55.735 56.048 -0.189 0.000 1.264 104 H CB 0.914 30.527 29.762 -0.249 0.000 1.486 104 H HN 0.530 nan 8.280 nan 0.000 0.517 105 R N 1.607 122.004 120.500 -0.173 0.000 2.298 105 R HA 0.107 4.452 4.340 0.009 0.000 0.310 105 R C -0.611 175.526 176.300 -0.272 0.000 1.068 105 R CA 0.064 56.074 56.100 -0.150 0.000 0.957 105 R CB 0.699 30.965 30.300 -0.056 0.000 1.003 105 R HN 0.583 nan 8.270 nan 0.000 0.454 106 W N 2.353 123.669 121.300 0.026 0.000 2.423 106 W HA 0.179 4.843 4.660 0.006 0.000 0.286 106 W C -0.487 176.106 176.519 0.123 0.000 1.001 106 W CA -0.681 56.684 57.345 0.033 0.000 1.643 106 W CB 1.891 31.256 29.460 -0.159 0.000 1.593 106 W HN 0.401 nan 8.180 nan 0.000 0.403 107 T N 2.619 117.421 114.554 0.413 0.000 2.832 107 T HA 0.181 4.536 4.350 0.009 0.000 0.296 107 T C 0.423 175.347 174.700 0.372 0.000 0.968 107 T CA -0.468 61.826 62.100 0.324 0.000 1.107 107 T CB 0.824 69.814 68.868 0.204 0.000 0.916 107 T HN 0.234 nan 8.240 nan 0.000 0.517 108 R N 3.447 124.131 120.500 0.305 0.000 2.538 108 R HA 0.124 4.470 4.340 0.009 0.000 0.282 108 R C 0.237 176.527 176.300 -0.017 0.000 1.009 108 R CA 0.032 56.158 56.100 0.044 0.000 1.063 108 R CB 0.237 30.546 30.300 0.015 0.000 0.945 108 R HN 0.619 nan 8.270 nan 0.000 0.414 109 M N 3.007 122.529 119.600 -0.130 0.000 2.242 109 M HA 0.056 4.542 4.480 0.009 0.000 0.344 109 M C -0.424 175.851 176.300 -0.041 0.000 1.140 109 M CA 0.441 55.700 55.300 -0.068 0.000 1.160 109 M CB 0.893 33.417 32.600 -0.126 0.000 1.491 109 M HN 0.483 nan 8.290 nan 0.000 0.459 110 D N 3.707 124.099 120.400 -0.013 0.000 2.303 110 D HA 0.396 5.042 4.640 0.009 0.000 0.236 110 D C -0.783 175.515 176.300 -0.003 0.000 1.068 110 D CA -0.174 53.824 54.000 -0.003 0.000 0.830 110 D CB 1.636 42.440 40.800 0.007 0.000 1.109 110 D HN 0.269 nan 8.370 nan 0.000 0.496 111 I N 2.145 122.718 120.570 0.005 0.000 2.389 111 I HA 0.109 4.284 4.170 0.009 0.000 0.288 111 I C 0.263 176.383 176.117 0.006 0.000 0.999 111 I CA -0.429 60.875 61.300 0.007 0.000 1.129 111 I CB 1.345 39.362 38.000 0.029 0.000 1.288 111 I HN 0.343 nan 8.210 nan 0.000 0.444 112 D N 5.238 125.639 120.400 0.003 0.000 2.751 112 D HA -0.193 4.452 4.640 0.009 0.000 0.233 112 D C 1.211 177.511 176.300 0.000 0.000 1.149 112 D CA 1.432 55.433 54.000 0.001 0.000 0.682 112 D CB -0.860 39.940 40.800 0.001 0.000 1.068 112 D HN 1.148 nan 8.370 nan 0.000 0.429 113 G N -0.476 108.325 108.800 0.001 0.000 2.148 113 G HA2 -0.352 3.614 3.960 0.009 0.000 0.254 113 G HA3 -0.352 3.614 3.960 0.009 0.000 0.254 113 G C 0.163 175.062 174.900 -0.003 0.000 0.981 113 G CA 0.797 45.898 45.100 0.001 0.000 0.670 113 G HN 0.480 nan 8.290 nan 0.000 0.528 114 K N 0.447 120.843 120.400 -0.007 0.000 2.397 114 K HA 0.482 4.807 4.320 0.009 0.000 0.253 114 K C -2.941 173.645 176.600 -0.024 0.000 0.932 114 K CA -2.226 54.050 56.287 -0.019 0.000 0.795 114 K CB 2.673 35.156 32.500 -0.030 0.000 1.159 114 K HN -0.094 nan 8.250 nan 0.000 0.424 115 P HA -0.072 nan 4.420 nan 0.000 0.267 115 P C -0.896 176.355 177.300 -0.081 0.000 1.209 115 P CA 0.129 63.206 63.100 -0.039 0.000 0.763 115 P CB 0.319 32.001 31.700 -0.030 0.000 0.816 116 H N 6.828 125.788 119.070 -0.183 0.000 2.683 116 H HA 0.090 4.650 4.556 0.007 0.000 0.339 116 H C -1.267 173.874 175.328 -0.311 0.000 1.081 116 H CA -1.690 54.200 56.048 -0.262 0.000 1.432 116 H CB 1.151 30.721 29.762 -0.320 0.000 1.462 116 H HN 0.327 nan 8.280 nan 0.000 0.557 117 P HA -0.109 nan 4.420 nan 0.000 0.222 117 P C 0.331 177.591 177.300 -0.067 0.000 1.147 117 P CA 1.477 64.411 63.100 -0.277 0.000 0.790 117 P CB 0.316 31.859 31.700 -0.263 0.000 0.780 118 H N -3.920 115.197 119.070 0.078 0.000 3.192 118 H HA 0.441 5.004 4.556 0.012 0.000 0.247 118 H C -0.800 174.436 175.328 -0.153 0.000 1.203 118 H CA -0.367 55.706 56.048 0.042 0.000 0.973 118 H CB -0.127 29.723 29.762 0.146 0.000 2.500 118 H HN -0.144 nan 8.280 nan 0.000 0.678 119 S N 0.887 116.271 115.700 -0.527 0.000 2.500 119 S HA 0.663 5.139 4.470 0.009 0.000 0.301 119 S C -1.359 172.732 174.600 -0.848 0.000 1.092 119 S CA -0.426 57.453 58.200 -0.535 0.000 1.030 119 S CB 0.868 63.683 63.200 -0.642 0.000 1.031 119 S HN 0.276 nan 8.310 nan 0.000 0.483 120 F N 2.793 122.710 119.950 -0.054 0.000 2.620 120 F HA 0.672 5.205 4.527 0.011 0.000 0.320 120 F C -0.118 175.788 175.800 0.176 0.000 1.069 120 F CA -0.945 57.086 58.000 0.051 0.000 0.953 120 F CB 1.496 40.512 39.000 0.026 0.000 1.322 120 F HN 0.456 nan 8.300 nan 0.000 0.479 121 I N 1.336 122.197 120.570 0.485 0.000 2.647 121 I HA 0.542 4.717 4.170 0.009 0.000 0.295 121 I C -0.830 175.535 176.117 0.413 0.000 1.078 121 I CA -1.089 60.464 61.300 0.420 0.000 1.048 121 I CB 1.664 39.788 38.000 0.207 0.000 1.239 121 I HN 0.594 nan 8.210 nan 0.000 0.421 122 R N 5.812 126.465 120.500 0.255 0.000 2.612 122 R HA 0.175 4.520 4.340 0.009 0.000 0.273 122 R C -0.988 175.310 176.300 -0.003 0.000 1.376 122 R CA -0.462 55.585 56.100 -0.088 0.000 1.171 122 R CB -0.387 29.722 30.300 -0.319 0.000 1.151 122 R HN 0.523 nan 8.270 nan 0.000 0.560 123 D N 2.884 123.305 120.400 0.036 0.000 2.468 123 D HA 0.242 4.888 4.640 0.009 0.000 0.218 123 D C -0.961 175.353 176.300 0.023 0.000 1.155 123 D CA -0.087 53.940 54.000 0.045 0.000 0.924 123 D CB 0.288 41.133 40.800 0.075 0.000 1.029 123 D HN 0.481 nan 8.370 nan 0.000 0.515 124 S N 1.614 117.316 115.700 0.004 0.000 3.054 124 S HA -0.172 4.303 4.470 0.009 0.000 0.850 124 S C 0.145 174.734 174.600 -0.017 0.000 0.982 124 S CA -0.179 58.022 58.200 0.003 0.000 1.324 124 S CB -0.509 62.706 63.200 0.025 0.000 0.940 124 S HN 0.486 nan 8.310 nan 0.000 0.242 125 E N 1.457 121.651 120.200 -0.010 0.000 2.479 125 E HA 0.231 4.587 4.350 0.009 0.000 0.193 125 E C 0.647 177.254 176.600 0.011 0.000 1.049 125 E CA 0.598 56.991 56.400 -0.011 0.000 0.870 125 E CB 0.197 29.892 29.700 -0.009 0.000 0.944 125 E HN 0.553 nan 8.360 nan 0.000 0.492 126 E N 1.191 121.405 120.200 0.024 0.000 2.452 126 E HA -0.037 4.319 4.350 0.009 0.000 0.261 126 E C -0.462 176.170 176.600 0.054 0.000 0.987 126 E CA 0.276 56.707 56.400 0.051 0.000 0.926 126 E CB 0.435 30.185 29.700 0.082 0.000 0.934 126 E HN -0.161 nan 8.360 nan 0.000 0.452 127 K N 3.418 123.852 120.400 0.056 0.000 2.340 127 K HA 0.408 4.734 4.320 0.009 0.000 0.244 127 K C -0.568 176.073 176.600 0.069 0.000 0.973 127 K CA -0.849 55.447 56.287 0.014 0.000 0.828 127 K CB 1.820 34.296 32.500 -0.041 0.000 1.226 127 K HN 0.513 nan 8.250 nan 0.000 0.437 128 R N 1.968 122.465 120.500 -0.004 0.000 2.437 128 R HA 0.350 4.696 4.340 0.009 0.000 0.310 128 R C -0.879 175.371 176.300 -0.084 0.000 0.955 128 R CA -0.336 55.771 56.100 0.011 0.000 0.851 128 R CB 0.726 30.902 30.300 -0.206 0.000 1.161 128 R HN 0.647 nan 8.270 nan 0.000 0.446 129 N N 2.640 121.295 118.700 -0.075 0.000 2.469 129 N HA 0.502 5.248 4.740 0.009 0.000 0.286 129 N C -1.171 174.258 175.510 -0.135 0.000 1.275 129 N CA -0.664 52.318 53.050 -0.113 0.000 0.790 129 N CB 2.382 40.806 38.487 -0.106 0.000 1.446 129 N HN 0.382 nan 8.380 nan 0.000 0.501 130 V N -1.898 117.945 119.914 -0.118 0.000 3.012 130 V HA 0.587 4.713 4.120 0.009 0.000 0.307 130 V C -1.383 174.660 176.094 -0.086 0.000 1.166 130 V CA -0.789 61.441 62.300 -0.117 0.000 0.974 130 V CB 1.974 33.724 31.823 -0.121 0.000 1.040 130 V HN 0.640 nan 8.190 nan 0.000 0.428 131 Q N 2.255 122.012 119.800 -0.071 0.000 2.320 131 Q HA 0.722 5.068 4.340 0.009 0.000 0.268 131 Q C -1.741 174.249 176.000 -0.017 0.000 1.023 131 Q CA -0.421 55.358 55.803 -0.039 0.000 0.744 131 Q CB 1.892 30.608 28.738 -0.037 0.000 1.246 131 Q HN 0.906 nan 8.270 nan 0.000 0.462 132 V N 4.597 124.501 119.914 -0.017 0.000 2.350 132 V HA 0.445 4.570 4.120 0.009 0.000 0.285 132 V C -0.805 175.293 176.094 0.008 0.000 1.014 132 V CA -0.730 61.562 62.300 -0.013 0.000 0.831 132 V CB 1.684 33.470 31.823 -0.063 0.000 1.000 132 V HN 0.738 nan 8.190 nan 0.000 0.433 133 D N 4.256 124.678 120.400 0.036 0.000 2.427 133 D HA 0.328 4.974 4.640 0.009 0.000 0.226 133 D C -0.475 175.808 176.300 -0.027 0.000 1.076 133 D CA -0.130 53.887 54.000 0.028 0.000 0.849 133 D CB 2.421 43.308 40.800 0.146 0.000 1.052 133 D HN 0.252 nan 8.370 nan 0.000 0.515 134 V N 3.050 122.905 119.914 -0.099 0.000 2.348 134 V HA 0.198 4.324 4.120 0.009 0.000 0.270 134 V C 0.324 176.365 176.094 -0.089 0.000 1.037 134 V CA -0.622 61.640 62.300 -0.064 0.000 0.872 134 V CB 1.478 33.270 31.823 -0.053 0.000 1.002 134 V HN 0.228 nan 8.190 nan 0.000 0.464 135 V N 4.419 124.313 119.914 -0.035 0.000 2.384 135 V HA 0.316 4.442 4.120 0.009 0.000 0.287 135 V C 0.358 176.459 176.094 0.011 0.000 1.020 135 V CA -0.785 61.505 62.300 -0.017 0.000 0.850 135 V CB 1.656 33.483 31.823 0.008 0.000 0.987 135 V HN 0.949 nan 8.190 nan 0.000 0.436 136 E N 3.423 123.641 120.200 0.031 0.000 2.480 136 E HA 0.252 4.608 4.350 0.009 0.000 0.258 136 E C 1.330 177.943 176.600 0.020 0.000 0.984 136 E CA 1.128 57.553 56.400 0.042 0.000 0.930 136 E CB 0.275 30.036 29.700 0.101 0.000 0.936 136 E HN 1.079 nan 8.360 nan 0.000 0.466 137 G N 4.525 113.335 108.800 0.017 0.000 2.205 137 G HA2 -0.325 3.641 3.960 0.009 0.000 0.261 137 G HA3 -0.325 3.641 3.960 0.009 0.000 0.261 137 G C 0.608 175.516 174.900 0.013 0.000 0.980 137 G CA 0.619 45.725 45.100 0.009 0.000 0.632 137 G HN 0.601 nan 8.290 nan 0.000 0.533 138 K N 0.225 120.636 120.400 0.018 0.000 2.592 138 K HA 0.472 4.797 4.320 0.009 0.000 0.203 138 K C 1.388 178.008 176.600 0.033 0.000 1.070 138 K CA 0.251 56.551 56.287 0.022 0.000 1.062 138 K CB 1.018 33.529 32.500 0.019 0.000 0.814 138 K HN 1.270 nan 8.250 nan 0.000 0.502 139 G N 2.014 110.839 108.800 0.041 0.000 2.552 139 G HA2 -0.296 3.669 3.960 0.009 0.000 0.265 139 G HA3 -0.296 3.669 3.960 0.009 0.000 0.265 139 G C -0.348 174.593 174.900 0.069 0.000 1.234 139 G CA -0.430 44.708 45.100 0.065 0.000 0.944 139 G HN 0.206 nan 8.290 nan 0.000 0.568 140 I N 1.131 121.771 120.570 0.117 0.000 2.478 140 I HA 0.324 4.500 4.170 0.009 0.000 0.287 140 I C -1.234 174.972 176.117 0.149 0.000 1.042 140 I CA -0.663 60.714 61.300 0.127 0.000 1.067 140 I CB 2.039 40.135 38.000 0.160 0.000 1.233 140 I HN 0.310 nan 8.210 nan 0.000 0.431 141 D N 7.949 128.406 120.400 0.096 0.000 2.280 141 D HA 0.550 5.196 4.640 0.009 0.000 0.236 141 D C -0.389 175.980 176.300 0.114 0.000 1.082 141 D CA -0.037 54.015 54.000 0.086 0.000 0.834 141 D CB 2.491 43.325 40.800 0.058 0.000 1.100 141 D HN 0.304 nan 8.370 nan 0.000 0.486 142 I N 1.821 122.497 120.570 0.177 0.000 2.465 142 I HA 0.262 4.438 4.170 0.009 0.000 0.291 142 I C 0.110 176.391 176.117 0.273 0.000 1.014 142 I CA -0.714 60.706 61.300 0.200 0.000 1.093 142 I CB 1.867 39.993 38.000 0.210 0.000 1.267 142 I HN -0.112 nan 8.210 nan 0.000 0.431 143 K N 4.609 125.077 120.400 0.114 0.000 2.394 143 K HA 0.534 4.859 4.320 0.009 0.000 0.260 143 K C -0.949 175.574 176.600 -0.128 0.000 0.967 143 K CA -0.441 55.847 56.287 0.002 0.000 0.855 143 K CB 2.110 34.576 32.500 -0.056 0.000 1.101 143 K HN 0.523 nan 8.250 nan 0.000 0.433 144 S N 1.067 116.563 115.700 -0.341 0.000 2.565 144 S HA 0.569 5.045 4.470 0.009 0.000 0.290 144 S C -0.489 173.357 174.600 -1.257 0.000 1.150 144 S CA -0.741 57.071 58.200 -0.647 0.000 1.058 144 S CB 1.521 64.421 63.200 -0.499 0.000 1.032 144 S HN 0.721 nan 8.310 nan 0.000 0.510 145 S N 0.767 115.940 115.700 -0.879 0.000 2.588 145 S HA 0.748 5.224 4.470 0.009 0.000 0.269 145 S C -1.627 172.896 174.600 -0.127 0.000 1.157 145 S CA -1.096 56.683 58.200 -0.701 0.000 0.824 145 S CB 0.582 63.567 63.200 -0.359 0.000 1.126 145 S HN 0.691 nan 8.310 nan 0.000 0.464 146 L N -0.501 120.786 121.223 0.106 0.000 2.381 146 L HA 1.025 5.371 4.340 0.009 0.000 0.268 146 L C -0.409 176.524 176.870 0.106 0.000 0.997 146 L CA -0.544 54.452 54.840 0.260 0.000 0.818 146 L CB 1.760 44.060 42.059 0.402 0.000 1.310 146 L HN 1.061 nan 8.230 nan 0.000 0.416 147 S N -0.326 115.425 115.700 0.084 0.000 2.607 147 S HA 0.820 5.295 4.470 0.009 0.000 0.273 147 S C 0.449 175.070 174.600 0.035 0.000 1.148 147 S CA -0.279 57.943 58.200 0.035 0.000 0.833 147 S CB 1.193 64.394 63.200 0.002 0.000 1.130 147 S HN 2.256 nan 8.310 nan 0.000 0.470 148 G N -0.240 108.569 108.800 0.015 0.000 2.160 148 G HA2 -0.196 3.770 3.960 0.009 0.000 0.251 148 G HA3 -0.196 3.770 3.960 0.009 0.000 0.251 148 G C -0.263 174.640 174.900 0.006 0.000 1.008 148 G CA 0.321 45.426 45.100 0.008 0.000 0.724 148 G HN 1.387 nan 8.290 nan 0.000 0.514 149 L N 2.244 123.468 121.223 0.001 0.000 2.302 149 L HA 0.650 4.996 4.340 0.009 0.000 0.285 149 L C 0.387 177.215 176.870 -0.070 0.000 1.090 149 L CA -0.300 54.528 54.840 -0.020 0.000 0.866 149 L CB 0.480 42.531 42.059 -0.014 0.000 1.244 149 L HN 0.072 nan 8.230 nan 0.000 0.435 150 T N 5.461 119.975 114.554 -0.066 0.000 2.743 150 T HA 0.611 4.967 4.350 0.009 0.000 0.293 150 T C -0.148 174.475 174.700 -0.129 0.000 0.945 150 T CA -0.215 61.832 62.100 -0.088 0.000 1.030 150 T CB 0.879 69.721 68.868 -0.043 0.000 0.912 150 T HN 0.534 nan 8.240 nan 0.000 0.483 151 V N 2.199 121.978 119.914 -0.224 0.000 3.141 151 V HA 0.916 5.041 4.120 0.009 0.000 0.312 151 V C -1.106 174.879 176.094 -0.182 0.000 1.157 151 V CA -1.222 60.906 62.300 -0.286 0.000 1.041 151 V CB 2.189 33.609 31.823 -0.671 0.000 1.071 151 V HN 0.813 nan 8.190 nan 0.000 0.441 152 L N 1.674 122.902 121.223 0.009 0.000 2.513 152 L HA 0.719 5.065 4.340 0.009 0.000 0.261 152 L C -1.154 175.850 176.870 0.223 0.000 0.945 152 L CA -0.544 54.365 54.840 0.116 0.000 0.848 152 L CB 2.104 44.113 42.059 -0.083 0.000 1.334 152 L HN 1.072 nan 8.230 nan 0.000 0.407 153 K N 1.275 121.770 120.400 0.158 0.000 2.324 153 K HA 0.482 4.808 4.320 0.009 0.000 0.253 153 K C -0.044 176.485 176.600 -0.118 0.000 0.932 153 K CA -0.252 56.017 56.287 -0.029 0.000 0.799 153 K CB 1.965 34.304 32.500 -0.268 0.000 1.154 153 K HN 0.532 nan 8.250 nan 0.000 0.425 154 S N 0.905 116.533 115.700 -0.119 0.000 2.558 154 S HA -0.001 4.474 4.470 0.009 0.000 0.217 154 S C 0.674 175.210 174.600 -0.107 0.000 0.975 154 S CA 0.455 58.564 58.200 -0.151 0.000 0.912 154 S CB -0.031 63.096 63.200 -0.121 0.000 0.776 154 S HN 0.792 nan 8.310 nan 0.000 0.526 155 T N 0.305 114.811 114.554 -0.080 0.000 2.653 155 T HA 0.432 4.788 4.350 0.009 0.000 0.306 155 T C -1.495 173.175 174.700 -0.051 0.000 1.426 155 T CA -0.397 61.682 62.100 -0.035 0.000 1.008 155 T CB 0.377 69.243 68.868 -0.002 0.000 1.692 155 T HN 0.041 nan 8.240 nan 0.000 0.483 156 N N 0.248 118.942 118.700 -0.009 0.000 2.758 156 N HA -0.117 4.629 4.740 0.009 0.000 0.248 156 N C -1.152 174.331 175.510 -0.046 0.000 1.076 156 N CA 1.399 54.438 53.050 -0.018 0.000 0.696 156 N CB -1.149 37.305 38.487 -0.055 0.000 0.979 156 N HN 0.651 nan 8.380 nan 0.000 0.550 157 S N -0.411 115.288 115.700 -0.002 0.000 2.575 157 S HA 0.670 5.145 4.470 0.009 0.000 0.278 157 S C -1.056 173.594 174.600 0.084 0.000 1.139 157 S CA -0.592 57.609 58.200 0.002 0.000 0.954 157 S CB 1.261 64.443 63.200 -0.030 0.000 1.054 157 S HN 0.214 nan 8.310 nan 0.000 0.483 158 Q N 2.001 121.864 119.800 0.105 0.000 2.495 158 Q HA 0.657 5.002 4.340 0.009 0.000 0.287 158 Q C -1.907 174.193 176.000 0.167 0.000 1.078 158 Q CA -0.866 55.031 55.803 0.155 0.000 0.793 158 Q CB 2.463 31.337 28.738 0.227 0.000 1.459 158 Q HN 0.615 nan 8.270 nan 0.000 0.422 159 F N 2.765 122.674 119.950 -0.069 0.000 3.395 159 F HA 0.395 4.927 4.527 0.009 0.000 0.382 159 F C -2.032 173.783 175.800 0.025 0.000 1.264 159 F CA -0.414 57.517 58.000 -0.115 0.000 1.277 159 F CB 0.844 39.795 39.000 -0.082 0.000 1.780 159 F HN 0.608 nan 8.300 nan 0.000 0.691 160 W N 2.739 123.706 121.300 -0.554 0.000 3.047 160 W HA 0.648 5.314 4.660 0.009 0.000 0.341 160 W C 0.406 176.630 176.519 -0.492 0.000 1.225 160 W CA -1.391 55.604 57.345 -0.583 0.000 1.150 160 W CB 1.068 29.990 29.460 -0.898 0.000 1.470 160 W HN 1.125 nan 8.180 nan 0.000 0.578 161 G N 0.704 109.399 108.800 -0.174 0.000 2.143 161 G HA2 -0.281 3.685 3.960 0.009 0.000 0.249 161 G HA3 -0.281 3.685 3.960 0.009 0.000 0.249 161 G C -0.326 174.399 174.900 -0.292 0.000 0.981 161 G CA 0.350 45.353 45.100 -0.162 0.000 0.665 161 G HN 0.871 nan 8.290 nan 0.000 0.528 162 F N -0.674 119.071 119.950 -0.342 0.000 2.378 162 F HA 0.744 5.276 4.527 0.009 0.000 0.319 162 F C 0.858 176.607 175.800 -0.084 0.000 1.155 162 F CA -1.927 55.927 58.000 -0.243 0.000 1.157 162 F CB 0.523 39.351 39.000 -0.287 0.000 1.252 162 F HN 0.128 nan 8.300 nan 0.000 0.550 163 L N 2.521 123.845 121.223 0.169 0.000 2.540 163 L HA 0.224 4.569 4.340 0.009 0.000 0.276 163 L C -0.382 176.570 176.870 0.136 0.000 1.212 163 L CA 0.207 55.109 54.840 0.104 0.000 0.893 163 L CB 0.170 42.299 42.059 0.117 0.000 1.138 163 L HN 0.721 nan 8.230 nan 0.000 0.491 164 R N 4.279 124.804 120.500 0.043 0.000 2.409 164 R HA 0.410 4.755 4.340 0.009 0.000 0.313 164 R C -1.327 175.014 176.300 0.068 0.000 0.953 164 R CA -0.764 55.369 56.100 0.055 0.000 0.849 164 R CB 1.449 31.724 30.300 -0.042 0.000 1.171 164 R HN 0.752 nan 8.270 nan 0.000 0.458 165 D N 0.395 120.861 120.400 0.109 0.000 2.958 165 D HA -0.037 4.609 4.640 0.009 0.000 0.306 165 D C 0.660 177.001 176.300 0.068 0.000 1.226 165 D CA -0.694 53.364 54.000 0.098 0.000 1.032 165 D CB 0.097 40.987 40.800 0.150 0.000 1.400 165 D HN 0.355 nan 8.370 nan 0.000 0.587 166 E N -0.502 119.697 120.200 -0.002 0.000 2.472 166 E HA -0.173 4.183 4.350 0.009 0.000 0.200 166 E C 0.392 176.826 176.600 -0.278 0.000 1.046 166 E CA 0.962 57.263 56.400 -0.166 0.000 0.871 166 E CB -0.494 29.036 29.700 -0.283 0.000 0.806 166 E HN 0.579 nan 8.360 nan 0.000 0.533 167 Y N 1.049 121.372 120.300 0.040 0.000 2.467 167 Y HA 0.206 4.761 4.550 0.009 0.000 0.250 167 Y C 0.605 176.538 175.900 0.055 0.000 1.155 167 Y CA 0.059 58.184 58.100 0.041 0.000 1.249 167 Y CB 0.828 39.312 38.460 0.040 0.000 1.146 167 Y HN -0.146 nan 8.280 nan 0.000 0.524 168 T N 0.101 114.763 114.554 0.179 0.000 2.799 168 T HA 0.256 4.611 4.350 0.009 0.000 0.286 168 T C 1.078 175.852 174.700 0.124 0.000 0.973 168 T CA 0.124 62.328 62.100 0.174 0.000 1.035 168 T CB 1.349 70.342 68.868 0.208 0.000 0.932 168 T HN 0.367 nan 8.240 nan 0.000 0.469 169 T N 0.085 114.711 114.554 0.121 0.000 2.966 169 T HA 0.201 4.557 4.350 0.009 0.000 0.254 169 T C 0.532 175.290 174.700 0.098 0.000 0.961 169 T CA -0.464 61.685 62.100 0.081 0.000 0.915 169 T CB -0.156 68.737 68.868 0.041 0.000 1.186 169 T HN 0.315 nan 8.240 nan 0.000 0.505 170 L N 3.247 124.552 121.223 0.137 0.000 2.559 170 L HA 0.304 4.650 4.340 0.009 0.000 0.274 170 L C -0.040 177.005 176.870 0.291 0.000 1.205 170 L CA 0.158 55.087 54.840 0.150 0.000 0.907 170 L CB 0.062 42.164 42.059 0.072 0.000 1.153 170 L HN 0.113 nan 8.230 nan 0.000 0.490 171 K N 4.800 125.320 120.400 0.200 0.000 2.218 171 K HA 0.231 4.556 4.320 0.009 0.000 0.276 171 K C -0.203 176.565 176.600 0.280 0.000 1.022 171 K CA -0.513 55.898 56.287 0.206 0.000 0.946 171 K CB 0.686 33.268 32.500 0.136 0.000 1.000 171 K HN 0.620 nan 8.250 nan 0.000 0.468 172 E N 0.952 121.268 120.200 0.194 0.000 2.398 172 E HA 0.018 4.374 4.350 0.009 0.000 0.263 172 E C -0.237 176.321 176.600 -0.069 0.000 1.046 172 E CA 0.345 56.766 56.400 0.034 0.000 0.908 172 E CB 1.095 30.644 29.700 -0.252 0.000 0.963 172 E HN 0.353 nan 8.360 nan 0.000 0.431 173 T N 1.563 115.989 114.554 -0.213 0.000 2.916 173 T HA 0.278 4.633 4.350 0.009 0.000 0.305 173 T C -0.806 173.804 174.700 -0.151 0.000 1.119 173 T CA -0.649 61.441 62.100 -0.017 0.000 1.008 173 T CB 0.640 69.611 68.868 0.173 0.000 1.129 173 T HN 0.563 nan 8.240 nan 0.000 0.480 174 W N 2.018 123.441 121.300 0.206 0.000 3.005 174 W HA 0.306 4.971 4.660 0.009 0.000 0.374 174 W C 0.031 176.647 176.519 0.162 0.000 1.076 174 W CA -0.335 57.129 57.345 0.199 0.000 1.794 174 W CB 0.653 30.137 29.460 0.040 0.000 1.113 174 W HN 0.589 nan 8.180 nan 0.000 0.584 175 D N 1.015 121.603 120.400 0.313 0.000 2.333 175 D HA 0.142 4.787 4.640 0.009 0.000 0.225 175 D C -0.504 175.914 176.300 0.196 0.000 1.345 175 D CA 0.023 54.155 54.000 0.221 0.000 0.971 175 D CB 0.878 41.801 40.800 0.206 0.000 1.451 175 D HN 0.064 nan 8.370 nan 0.000 0.561 176 R N 1.963 122.552 120.500 0.148 0.000 2.869 176 R HA 0.705 5.051 4.340 0.009 0.000 0.263 176 R C -0.635 175.688 176.300 0.039 0.000 1.066 176 R CA -0.945 55.239 56.100 0.139 0.000 0.960 176 R CB 1.003 31.406 30.300 0.171 0.000 1.221 176 R HN 0.123 nan 8.270 nan 0.000 0.474 177 I N 1.196 121.759 120.570 -0.011 0.000 2.532 177 I HA 0.263 4.438 4.170 0.009 0.000 0.292 177 I C -0.698 175.395 176.117 -0.040 0.000 1.014 177 I CA -0.976 60.242 61.300 -0.135 0.000 1.340 177 I CB 1.523 39.315 38.000 -0.347 0.000 1.422 177 I HN 0.403 nan 8.210 nan 0.000 0.528 178 L N 5.911 127.101 121.223 -0.055 0.000 2.406 178 L HA 0.561 4.907 4.340 0.009 0.000 0.272 178 L C -0.761 176.185 176.870 0.127 0.000 0.980 178 L CA 0.231 55.096 54.840 0.043 0.000 0.831 178 L CB 1.661 43.733 42.059 0.022 0.000 1.253 178 L HN 0.549 nan 8.230 nan 0.000 0.406 179 S N 3.092 118.853 115.700 0.102 0.000 2.541 179 S HA 0.904 5.379 4.470 0.009 0.000 0.280 179 S C -0.878 173.746 174.600 0.039 0.000 1.112 179 S CA -0.099 58.148 58.200 0.078 0.000 0.925 179 S CB 1.581 64.815 63.200 0.055 0.000 1.067 179 S HN 0.918 nan 8.310 nan 0.000 0.479 180 T N 1.672 116.198 114.554 -0.046 0.000 2.739 180 T HA 0.484 4.839 4.350 0.009 0.000 0.303 180 T C -2.429 172.211 174.700 -0.100 0.000 1.389 180 T CA -0.588 61.471 62.100 -0.067 0.000 1.001 180 T CB 1.462 70.298 68.868 -0.054 0.000 1.436 180 T HN 0.571 nan 8.240 nan 0.000 0.500 181 D N 2.103 122.464 120.400 -0.066 0.000 2.453 181 D HA 0.420 5.066 4.640 0.009 0.000 0.238 181 D C -0.255 176.027 176.300 -0.030 0.000 1.088 181 D CA -0.136 53.832 54.000 -0.053 0.000 0.854 181 D CB 1.702 42.482 40.800 -0.033 0.000 1.076 181 D HN 0.325 nan 8.370 nan 0.000 0.533 182 V N 2.482 122.376 119.914 -0.032 0.000 2.508 182 V HA 0.086 4.212 4.120 0.009 0.000 0.281 182 V C 0.428 176.547 176.094 0.041 0.000 1.041 182 V CA 0.095 62.416 62.300 0.034 0.000 1.016 182 V CB 1.116 32.967 31.823 0.045 0.000 0.984 182 V HN 0.424 nan 8.190 nan 0.000 0.478 183 D N 4.274 124.704 120.400 0.050 0.000 2.440 183 D HA 0.593 5.239 4.640 0.009 0.000 0.252 183 D C -0.494 175.754 176.300 -0.087 0.000 1.180 183 D CA -0.172 53.825 54.000 -0.004 0.000 0.894 183 D CB 1.652 42.448 40.800 -0.008 0.000 1.111 183 D HN 0.675 nan 8.370 nan 0.000 0.544 184 A N 2.837 125.565 122.820 -0.154 0.000 2.343 184 A HA 0.726 5.052 4.320 0.009 0.000 0.316 184 A C -0.383 177.109 177.584 -0.153 0.000 1.104 184 A CA -0.535 51.257 52.037 -0.408 0.000 0.768 184 A CB 1.476 20.124 19.000 -0.587 0.000 1.213 184 A HN 0.361 nan 8.150 nan 0.000 0.456 185 T N 2.323 116.769 114.554 -0.180 0.000 2.848 185 T HA 0.586 4.941 4.350 0.009 0.000 0.285 185 T C -1.054 173.640 174.700 -0.009 0.000 0.995 185 T CA -0.069 61.906 62.100 -0.207 0.000 0.970 185 T CB 0.618 69.368 68.868 -0.197 0.000 0.976 185 T HN 0.726 nan 8.240 nan 0.000 0.441 186 W N 2.278 123.496 121.300 -0.137 0.000 2.471 186 W HA 0.693 5.359 4.660 0.010 0.000 0.318 186 W C -0.338 176.047 176.519 -0.223 0.000 1.034 186 W CA -1.144 56.068 57.345 -0.221 0.000 1.224 186 W CB 0.733 30.006 29.460 -0.311 0.000 1.335 186 W HN 0.519 nan 8.180 nan 0.000 0.452 187 Q N 3.247 122.999 119.800 -0.080 0.000 2.303 187 Q HA 0.279 4.625 4.340 0.009 0.000 0.257 187 Q C -0.954 174.996 176.000 -0.083 0.000 0.941 187 Q CA -0.575 55.195 55.803 -0.056 0.000 0.931 187 Q CB 0.925 29.649 28.738 -0.023 0.000 1.215 187 Q HN 0.670 nan 8.270 nan 0.000 0.437 188 W N 3.149 124.480 121.300 0.052 0.000 2.215 188 W HA 0.251 4.915 4.660 0.008 0.000 0.342 188 W C 0.468 176.861 176.519 -0.210 0.000 1.237 188 W CA -0.362 56.977 57.345 -0.009 0.000 1.283 188 W CB 0.487 30.012 29.460 0.109 0.000 1.131 188 W HN 0.484 nan 8.180 nan 0.000 0.606 189 K N 2.867 123.237 120.400 -0.050 0.000 2.414 189 K HA -0.102 4.224 4.320 0.009 0.000 0.272 189 K C 0.568 176.888 176.600 -0.466 0.000 0.993 189 K CA -0.385 55.782 56.287 -0.200 0.000 0.964 189 K CB 0.322 32.724 32.500 -0.164 0.000 0.925 189 K HN 0.562 nan 8.250 nan 0.000 0.487 190 N N 3.018 121.557 118.700 -0.268 0.000 2.412 190 N HA -0.054 4.692 4.740 0.009 0.000 0.254 190 N C -1.217 174.117 175.510 -0.292 0.000 1.232 190 N CA 0.323 53.236 53.050 -0.228 0.000 0.880 190 N CB 0.220 38.667 38.487 -0.067 0.000 1.076 190 N HN 0.244 nan 8.380 nan 0.000 0.458 191 F N 0.800 120.808 119.950 0.096 0.000 2.450 191 F HA 0.185 4.717 4.527 0.009 0.000 0.332 191 F C 1.816 177.653 175.800 0.062 0.000 1.093 191 F CA -0.847 57.208 58.000 0.092 0.000 1.003 191 F CB 1.626 40.683 39.000 0.096 0.000 1.151 191 F HN 0.547 nan 8.300 nan 0.000 0.474 192 S N 0.478 116.330 115.700 0.254 0.000 2.447 192 S HA 0.385 4.860 4.470 0.009 0.000 0.233 192 S C 0.804 175.471 174.600 0.110 0.000 1.006 192 S CA 0.644 58.929 58.200 0.141 0.000 0.957 192 S CB -0.403 62.863 63.200 0.110 0.000 0.773 192 S HN 1.064 nan 8.310 nan 0.000 0.507 193 G N -0.308 108.566 108.800 0.124 0.000 2.325 193 G HA2 0.359 4.324 3.960 0.009 0.000 0.295 193 G HA3 0.359 4.324 3.960 0.009 0.000 0.295 193 G C -0.053 174.863 174.900 0.026 0.000 1.274 193 G CA -0.328 44.810 45.100 0.062 0.000 0.857 193 G HN 0.143 nan 8.290 nan 0.000 0.499 194 L N 0.180 121.396 121.223 -0.013 0.000 2.083 194 L HA -0.101 4.245 4.340 0.009 0.000 0.209 194 L C 3.060 179.893 176.870 -0.062 0.000 1.083 194 L CA 2.176 56.986 54.840 -0.049 0.000 0.752 194 L CB -0.164 41.863 42.059 -0.053 0.000 0.899 194 L HN 0.783 nan 8.230 nan 0.000 0.433 195 Q N -0.073 119.701 119.800 -0.043 0.000 2.061 195 Q HA -0.295 4.050 4.340 0.009 0.000 0.204 195 Q C 2.077 178.030 176.000 -0.078 0.000 0.984 195 Q CA 2.004 57.774 55.803 -0.054 0.000 0.846 195 Q CB -0.003 28.715 28.738 -0.034 0.000 0.902 195 Q HN 0.473 nan 8.270 nan 0.000 0.421 196 E N -0.799 119.375 120.200 -0.044 0.000 2.072 196 E HA -0.151 4.205 4.350 0.009 0.000 0.191 196 E C 1.996 178.475 176.600 -0.201 0.000 0.985 196 E CA 1.111 57.486 56.400 -0.041 0.000 0.801 196 E CB 0.199 29.993 29.700 0.156 0.000 0.750 196 E HN 0.236 nan 8.360 nan 0.000 0.452 197 V N 1.066 120.804 119.914 -0.293 0.000 2.287 197 V HA -0.279 3.847 4.120 0.009 0.000 0.248 197 V C 2.384 178.350 176.094 -0.213 0.000 1.053 197 V CA 2.024 64.044 62.300 -0.466 0.000 1.027 197 V CB -0.498 31.130 31.823 -0.326 0.000 0.646 197 V HN 0.245 nan 8.190 nan 0.000 0.447 198 R N 0.743 121.153 120.500 -0.151 0.000 2.120 198 R HA -0.143 4.203 4.340 0.009 0.000 0.234 198 R C 2.521 178.732 176.300 -0.149 0.000 1.123 198 R CA 1.626 57.663 56.100 -0.106 0.000 0.975 198 R CB -0.512 29.735 30.300 -0.088 0.000 0.866 198 R HN 0.709 nan 8.270 nan 0.000 0.446 199 S N -0.140 115.419 115.700 -0.234 0.000 2.474 199 S HA -0.115 4.361 4.470 0.009 0.000 0.235 199 S C 1.172 175.490 174.600 -0.470 0.000 0.997 199 S CA 0.828 58.824 58.200 -0.340 0.000 0.949 199 S CB -0.092 62.860 63.200 -0.414 0.000 0.766 199 S HN 0.388 nan 8.310 nan 0.000 0.517 200 H N -0.057 118.869 119.070 -0.239 0.000 2.672 200 H HA 0.405 4.966 4.556 0.009 0.000 0.277 200 H C 1.736 176.746 175.328 -0.530 0.000 1.074 200 H CA 0.005 55.834 56.048 -0.365 0.000 1.173 200 H CB 0.220 29.691 29.762 -0.484 0.000 1.558 200 H HN 0.230 nan 8.280 nan 0.000 0.539 201 V N 2.075 121.884 119.914 -0.175 0.000 2.277 201 V HA -0.249 3.876 4.120 0.009 0.000 0.253 201 V C -0.399 175.670 176.094 -0.042 0.000 1.067 201 V CA 2.277 64.576 62.300 -0.002 0.000 1.047 201 V CB -1.222 30.633 31.823 0.054 0.000 0.649 201 V HN 0.344 nan 8.190 nan 0.000 0.447 202 P HA -0.148 nan 4.420 nan 0.000 0.219 202 P C 1.503 178.797 177.300 -0.009 0.000 1.146 202 P CA 1.318 64.415 63.100 -0.006 0.000 0.808 202 P CB -0.096 31.602 31.700 -0.003 0.000 0.779 203 K N -1.884 118.433 120.400 -0.138 0.000 2.283 203 K HA -0.082 4.244 4.320 0.009 0.000 0.202 203 K C 1.692 178.332 176.600 0.067 0.000 1.048 203 K CA 1.052 57.299 56.287 -0.066 0.000 0.948 203 K CB -0.471 31.962 32.500 -0.113 0.000 0.742 203 K HN 0.151 nan 8.250 nan 0.000 0.458 204 F N 1.997 122.050 119.950 0.172 0.000 2.060 204 F HA -0.167 4.365 4.527 0.008 0.000 0.295 204 F C 2.048 178.071 175.800 0.371 0.000 1.120 204 F CA 1.219 59.385 58.000 0.277 0.000 1.205 204 F CB -0.707 38.325 39.000 0.053 0.000 0.986 204 F HN -0.017 nan 8.300 nan 0.000 0.470 205 D N 0.048 120.698 120.400 0.416 0.000 2.144 205 D HA -0.112 4.533 4.640 0.009 0.000 0.199 205 D C 2.328 178.869 176.300 0.402 0.000 0.984 205 D CA 1.399 55.621 54.000 0.371 0.000 0.834 205 D CB -0.635 40.303 40.800 0.230 0.000 0.955 205 D HN 0.209 nan 8.370 nan 0.000 0.465 206 A N 0.154 123.141 122.820 0.279 0.000 1.902 206 A HA -0.152 4.173 4.320 0.009 0.000 0.217 206 A C 2.336 180.014 177.584 0.157 0.000 1.181 206 A CA 1.995 54.147 52.037 0.192 0.000 0.623 206 A CB -0.780 18.295 19.000 0.125 0.000 0.818 206 A HN 0.219 nan 8.150 nan 0.000 0.443 207 T N -1.908 112.780 114.554 0.224 0.000 2.904 207 T HA -0.134 4.222 4.350 0.009 0.000 0.267 207 T C 1.452 176.069 174.700 -0.138 0.000 1.059 207 T CA 1.215 63.331 62.100 0.027 0.000 1.137 207 T CB -0.294 68.657 68.868 0.139 0.000 0.879 207 T HN 0.763 nan 8.240 nan 0.000 0.467 208 W N 2.381 123.725 121.300 0.074 0.000 2.358 208 W HA -0.022 4.642 4.660 0.006 0.000 0.303 208 W C 2.459 178.956 176.519 -0.037 0.000 1.208 208 W CA 1.060 58.477 57.345 0.120 0.000 1.274 208 W CB -0.551 29.148 29.460 0.400 0.000 1.138 208 W HN 0.210 nan 8.180 nan 0.000 0.515 209 A N 0.000 122.832 122.820 0.020 0.000 1.902 209 A HA -0.199 4.127 4.320 0.009 0.000 0.217 209 A C 1.933 179.329 177.584 -0.313 0.000 1.181 209 A CA 2.524 54.415 52.037 -0.243 0.000 0.623 209 A CB -1.430 17.608 19.000 0.064 0.000 0.818 209 A HN 0.326 nan 8.150 nan 0.000 0.443 210 T N 0.287 114.700 114.554 -0.235 0.000 2.684 210 T HA -0.062 4.293 4.350 0.009 0.000 0.267 210 T C 2.236 176.732 174.700 -0.340 0.000 1.036 210 T CA 1.768 63.720 62.100 -0.247 0.000 1.148 210 T CB -0.501 68.233 68.868 -0.223 0.000 0.863 210 T HN 0.614 nan 8.240 nan 0.000 0.436 211 A N 1.444 123.947 122.820 -0.529 0.000 1.877 211 A HA -0.128 4.198 4.320 0.009 0.000 0.216 211 A C 2.298 179.656 177.584 -0.376 0.000 1.186 211 A CA 1.919 53.621 52.037 -0.557 0.000 0.620 211 A CB -0.594 17.750 19.000 -1.093 0.000 0.822 211 A HN 0.419 nan 8.150 nan 0.000 0.443 212 R N -0.329 119.868 120.500 -0.505 0.000 2.075 212 R HA -0.141 4.205 4.340 0.009 0.000 0.232 212 R C 2.080 178.223 176.300 -0.262 0.000 1.126 212 R CA 1.729 57.577 56.100 -0.419 0.000 0.963 212 R CB -0.238 29.625 30.300 -0.729 0.000 0.858 212 R HN 0.691 nan 8.270 nan 0.000 0.435 213 E N -0.522 119.522 120.200 -0.260 0.000 2.072 213 E HA -0.155 4.200 4.350 0.009 0.000 0.191 213 E C 1.955 178.491 176.600 -0.107 0.000 0.985 213 E CA 1.448 57.754 56.400 -0.156 0.000 0.801 213 E CB 0.081 29.698 29.700 -0.140 0.000 0.750 213 E HN 0.127 nan 8.360 nan 0.000 0.452 214 V N 1.035 120.876 119.914 -0.120 0.000 2.343 214 V HA -0.253 3.873 4.120 0.009 0.000 0.247 214 V C 2.254 178.324 176.094 -0.040 0.000 1.051 214 V CA 2.068 64.320 62.300 -0.080 0.000 1.036 214 V CB -0.632 31.133 31.823 -0.096 0.000 0.654 214 V HN 0.350 nan 8.190 nan 0.000 0.451 215 T N 0.524 115.062 114.554 -0.028 0.000 2.652 215 T HA -0.170 4.185 4.350 0.009 0.000 0.267 215 T C 1.875 176.597 174.700 0.036 0.000 1.039 215 T CA 1.770 63.887 62.100 0.028 0.000 1.153 215 T CB -0.316 68.585 68.868 0.055 0.000 0.863 215 T HN 0.294 nan 8.240 nan 0.000 0.428 216 L N 0.529 121.752 121.223 0.001 0.000 2.017 216 L HA -0.083 4.263 4.340 0.009 0.000 0.208 216 L C 2.707 179.624 176.870 0.079 0.000 1.073 216 L CA 1.441 56.303 54.840 0.037 0.000 0.745 216 L CB -0.468 41.585 42.059 -0.011 0.000 0.894 216 L HN 0.215 nan 8.230 nan 0.000 0.432 217 K N -0.322 120.094 120.400 0.026 0.000 2.057 217 K HA -0.150 4.175 4.320 0.009 0.000 0.206 217 K C 2.013 178.626 176.600 0.022 0.000 1.050 217 K CA 1.809 58.107 56.287 0.018 0.000 0.935 217 K CB -0.017 32.477 32.500 -0.011 0.000 0.715 217 K HN 0.178 nan 8.250 nan 0.000 0.439 218 T N 0.696 115.262 114.554 0.020 0.000 2.777 218 T HA -0.132 4.224 4.350 0.009 0.000 0.266 218 T C 1.359 176.073 174.700 0.024 0.000 1.040 218 T CA 1.277 63.380 62.100 0.004 0.000 1.141 218 T CB -0.345 68.511 68.868 -0.021 0.000 0.868 218 T HN 0.281 nan 8.240 nan 0.000 0.444 219 F N 2.233 122.147 119.950 -0.061 0.000 2.102 219 F HA 0.007 4.538 4.527 0.007 0.000 0.298 219 F C 2.424 178.199 175.800 -0.042 0.000 1.105 219 F CA 1.093 59.060 58.000 -0.055 0.000 1.239 219 F CB -0.575 38.395 39.000 -0.050 0.000 0.991 219 F HN 0.135 nan 8.300 nan 0.000 0.474 220 A N -0.241 122.593 122.820 0.023 0.000 1.929 220 A HA -0.115 4.210 4.320 0.009 0.000 0.216 220 A C 2.034 179.553 177.584 -0.108 0.000 1.176 220 A CA 1.722 53.723 52.037 -0.060 0.000 0.628 220 A CB -0.607 18.424 19.000 0.053 0.000 0.816 220 A HN 0.582 nan 8.150 nan 0.000 0.444 221 E N -0.616 119.541 120.200 -0.073 0.000 2.364 221 E HA 0.012 4.368 4.350 0.009 0.000 0.196 221 E C -0.361 176.197 176.600 -0.070 0.000 0.990 221 E CA -0.082 56.281 56.400 -0.061 0.000 0.886 221 E CB 0.085 29.766 29.700 -0.032 0.000 0.866 221 E HN 0.516 nan 8.360 nan 0.000 0.493 222 D N 1.701 122.046 120.400 -0.092 0.000 2.343 222 D HA -0.022 4.624 4.640 0.009 0.000 0.255 222 D C -0.239 176.007 176.300 -0.089 0.000 1.187 222 D CA -0.075 53.879 54.000 -0.077 0.000 0.875 222 D CB 0.420 41.176 40.800 -0.073 0.000 1.136 222 D HN -0.167 nan 8.370 nan 0.000 0.469 223 N N 3.102 121.777 118.700 -0.042 0.000 2.605 223 N HA -0.038 4.708 4.740 0.009 0.000 0.258 223 N C -0.821 174.684 175.510 -0.009 0.000 1.156 223 N CA -0.023 53.017 53.050 -0.018 0.000 1.008 223 N CB -0.040 38.463 38.487 0.027 0.000 1.354 223 N HN 0.238 nan 8.380 nan 0.000 0.509 224 S N 2.126 117.798 115.700 -0.047 0.000 2.575 224 S HA 0.130 4.606 4.470 0.009 0.000 0.295 224 S C 1.286 175.883 174.600 -0.005 0.000 1.267 224 S CA 0.023 58.200 58.200 -0.038 0.000 1.074 224 S CB 0.368 63.524 63.200 -0.073 0.000 0.829 224 S HN 0.566 nan 8.310 nan 0.000 0.497 225 A N 4.067 126.873 122.820 -0.025 0.000 2.132 225 A HA 0.427 4.752 4.320 0.009 0.000 0.213 225 A C 0.767 178.344 177.584 -0.011 0.000 1.154 225 A CA 0.668 52.655 52.037 -0.084 0.000 0.753 225 A CB -0.281 18.633 19.000 -0.143 0.000 0.826 225 A HN 1.560 nan 8.150 nan 0.000 0.469 226 S N -3.874 111.845 115.700 0.031 0.000 2.688 226 S HA 0.226 4.702 4.470 0.009 0.000 0.269 226 S C 0.327 174.918 174.600 -0.014 0.000 1.060 226 S CA -0.005 58.236 58.200 0.068 0.000 0.844 226 S CB 0.342 63.633 63.200 0.152 0.000 1.095 226 S HN 0.305 nan 8.310 nan 0.000 0.466 227 V N 1.669 121.545 119.914 -0.063 0.000 2.343 227 V HA -0.177 3.949 4.120 0.009 0.000 0.247 227 V C 2.737 178.814 176.094 -0.029 0.000 1.051 227 V CA 2.554 64.827 62.300 -0.045 0.000 1.036 227 V CB -1.264 30.520 31.823 -0.065 0.000 0.654 227 V HN 0.872 nan 8.190 nan 0.000 0.451 228 Q N 0.445 120.231 119.800 -0.023 0.000 2.045 228 Q HA -0.195 4.151 4.340 0.009 0.000 0.206 228 Q C 2.357 178.366 176.000 0.015 0.000 0.991 228 Q CA 2.330 58.133 55.803 -0.001 0.000 0.851 228 Q CB -0.752 27.986 28.738 -0.000 0.000 0.911 228 Q HN 0.652 nan 8.270 nan 0.000 0.418 229 A N -0.301 122.520 122.820 0.002 0.000 1.930 229 A HA -0.176 4.150 4.320 0.009 0.000 0.217 229 A C 2.248 179.851 177.584 0.031 0.000 1.175 229 A CA 1.888 53.931 52.037 0.011 0.000 0.627 229 A CB -0.865 18.123 19.000 -0.019 0.000 0.815 229 A HN 0.394 nan 8.150 nan 0.000 0.443 230 T N 0.834 115.383 114.554 -0.007 0.000 2.812 230 T HA -0.140 4.216 4.350 0.009 0.000 0.264 230 T C 2.019 176.666 174.700 -0.087 0.000 1.042 230 T CA 1.765 63.844 62.100 -0.034 0.000 1.140 230 T CB -0.401 68.444 68.868 -0.037 0.000 0.870 230 T HN 0.727 nan 8.240 nan 0.000 0.445 231 M N -0.214 119.314 119.600 -0.120 0.000 2.229 231 M HA -0.034 4.451 4.480 0.009 0.000 0.264 231 M C 2.218 178.378 176.300 -0.233 0.000 1.063 231 M CA 1.657 56.767 55.300 -0.317 0.000 1.114 231 M CB -0.861 31.584 32.600 -0.257 0.000 1.387 231 M HN 0.172 nan 8.290 nan 0.000 0.420 232 Y N 1.961 122.174 120.300 -0.144 0.000 2.181 232 Y HA -0.120 4.436 4.550 0.010 0.000 0.288 232 Y C 2.126 177.981 175.900 -0.075 0.000 1.146 232 Y CA 1.849 59.904 58.100 -0.077 0.000 1.164 232 Y CB -0.184 38.249 38.460 -0.045 0.000 0.982 232 Y HN 0.226 nan 8.280 nan 0.000 0.515 233 K N -0.457 119.919 120.400 -0.040 0.000 2.097 233 K HA -0.207 4.119 4.320 0.009 0.000 0.206 233 K C 2.065 178.569 176.600 -0.159 0.000 1.049 233 K CA 1.977 58.211 56.287 -0.089 0.000 0.933 233 K CB -0.255 32.230 32.500 -0.025 0.000 0.717 233 K HN 0.407 nan 8.250 nan 0.000 0.442 234 M N 0.398 119.882 119.600 -0.193 0.000 2.086 234 M HA -0.158 4.328 4.480 0.009 0.000 0.261 234 M C 2.517 178.763 176.300 -0.090 0.000 1.067 234 M CA 1.711 56.910 55.300 -0.168 0.000 1.116 234 M CB -0.450 31.943 32.600 -0.344 0.000 1.348 234 M HN 0.205 nan 8.290 nan 0.000 0.407 235 A N 1.252 124.010 122.820 -0.103 0.000 1.883 235 A HA -0.233 4.093 4.320 0.009 0.000 0.217 235 A C 2.004 179.480 177.584 -0.181 0.000 1.186 235 A CA 2.126 54.144 52.037 -0.033 0.000 0.624 235 A CB -1.042 17.933 19.000 -0.041 0.000 0.822 235 A HN 0.700 nan 8.150 nan 0.000 0.444 236 E N -0.284 119.706 120.200 -0.350 0.000 2.153 236 E HA -0.277 4.079 4.350 0.009 0.000 0.194 236 E C 1.935 178.433 176.600 -0.170 0.000 0.988 236 E CA 1.373 57.593 56.400 -0.301 0.000 0.811 236 E CB -0.451 29.016 29.700 -0.388 0.000 0.746 236 E HN 0.774 nan 8.360 nan 0.000 0.466 237 Q N 0.571 120.283 119.800 -0.146 0.000 2.079 237 Q HA -0.059 4.287 4.340 0.009 0.000 0.200 237 Q C 2.387 178.317 176.000 -0.116 0.000 0.974 237 Q CA 1.424 57.162 55.803 -0.109 0.000 0.840 237 Q CB -0.096 28.586 28.738 -0.094 0.000 0.898 237 Q HN 0.412 nan 8.270 nan 0.000 0.430 238 I N 0.577 121.071 120.570 -0.126 0.000 2.226 238 I HA -0.283 3.892 4.170 0.009 0.000 0.245 238 I C 2.114 178.132 176.117 -0.165 0.000 1.100 238 I CA 1.048 62.248 61.300 -0.166 0.000 1.374 238 I CB -0.215 37.678 38.000 -0.180 0.000 1.057 238 I HN 0.205 nan 8.210 nan 0.000 0.413 239 L N 0.541 121.683 121.223 -0.136 0.000 2.131 239 L HA -0.182 4.164 4.340 0.009 0.000 0.210 239 L C 2.680 179.488 176.870 -0.103 0.000 1.092 239 L CA 1.185 55.952 54.840 -0.122 0.000 0.759 239 L CB -0.576 41.421 42.059 -0.103 0.000 0.903 239 L HN 0.247 nan 8.230 nan 0.000 0.435 240 A N -0.275 122.487 122.820 -0.096 0.000 2.119 240 A HA -0.072 4.253 4.320 0.009 0.000 0.216 240 A C 2.125 179.666 177.584 -0.071 0.000 1.152 240 A CA 0.828 52.821 52.037 -0.073 0.000 0.708 240 A CB -0.242 18.719 19.000 -0.065 0.000 0.805 240 A HN 0.354 nan 8.150 nan 0.000 0.460 241 R N -1.584 118.861 120.500 -0.092 0.000 2.397 241 R HA 0.181 4.527 4.340 0.009 0.000 0.241 241 R C -0.212 176.034 176.300 -0.090 0.000 0.914 241 R CA 0.110 56.158 56.100 -0.086 0.000 1.071 241 R CB 0.461 30.702 30.300 -0.098 0.000 1.116 241 R HN 0.334 nan 8.270 nan 0.000 0.524 242 Q N 0.241 119.977 119.800 -0.106 0.000 2.709 242 Q HA 0.117 4.462 4.340 0.009 0.000 0.232 242 Q C -0.510 175.432 176.000 -0.096 0.000 0.856 242 Q CA -0.179 55.562 55.803 -0.103 0.000 0.788 242 Q CB 1.353 29.980 28.738 -0.185 0.000 1.386 242 Q HN -0.124 nan 8.270 nan 0.000 0.453 243 Q N 2.384 122.158 119.800 -0.044 0.000 2.291 243 Q HA 0.049 4.395 4.340 0.009 0.000 0.206 243 Q C 0.843 176.828 176.000 -0.025 0.000 0.976 243 Q CA 1.159 56.943 55.803 -0.031 0.000 0.875 243 Q CB 0.080 28.814 28.738 -0.005 0.000 0.927 243 Q HN 0.724 nan 8.270 nan 0.000 0.450 244 L N -0.098 121.126 121.223 0.002 0.000 2.599 244 L HA 0.065 4.411 4.340 0.009 0.000 0.230 244 L C 0.016 176.884 176.870 -0.003 0.000 1.141 244 L CA -0.207 54.674 54.840 0.069 0.000 0.877 244 L CB 0.133 42.341 42.059 0.249 0.000 1.009 244 L HN 0.175 nan 8.230 nan 0.000 0.447 245 I N -0.128 120.330 120.570 -0.187 0.000 2.385 245 I HA 0.072 4.248 4.170 0.009 0.000 0.294 245 I C 1.125 177.157 176.117 -0.142 0.000 0.988 245 I CA 0.249 61.375 61.300 -0.290 0.000 1.265 245 I CB 1.565 39.333 38.000 -0.386 0.000 1.388 245 I HN 0.139 nan 8.210 nan 0.000 0.480 246 E N 2.595 122.731 120.200 -0.106 0.000 2.201 246 E HA 0.024 4.379 4.350 0.009 0.000 0.193 246 E C 0.086 176.656 176.600 -0.050 0.000 0.957 246 E CA 0.633 56.996 56.400 -0.062 0.000 0.858 246 E CB 0.577 30.252 29.700 -0.042 0.000 0.816 246 E HN 0.799 nan 8.360 nan 0.000 0.475 247 T N -1.963 112.561 114.554 -0.050 0.000 2.883 247 T HA 0.580 4.936 4.350 0.009 0.000 0.301 247 T C -0.778 173.914 174.700 -0.014 0.000 1.158 247 T CA -0.888 61.197 62.100 -0.026 0.000 1.007 247 T CB 2.218 71.081 68.868 -0.009 0.000 1.186 247 T HN -0.169 nan 8.240 nan 0.000 0.499 248 V N 1.398 121.316 119.914 0.007 0.000 2.577 248 V HA 0.653 4.778 4.120 0.009 0.000 0.303 248 V C -0.446 175.677 176.094 0.047 0.000 1.042 248 V CA -0.687 61.632 62.300 0.033 0.000 0.872 248 V CB 1.498 33.346 31.823 0.041 0.000 0.998 248 V HN 1.086 nan 8.190 nan 0.000 0.423 249 E N 3.528 123.724 120.200 -0.006 0.000 2.222 249 E HA 0.608 4.963 4.350 0.009 0.000 0.267 249 E C -2.057 174.495 176.600 -0.080 0.000 0.884 249 E CA -0.566 55.841 56.400 0.012 0.000 0.764 249 E CB 1.913 31.608 29.700 -0.010 0.000 1.169 249 E HN 0.607 nan 8.360 nan 0.000 0.413 250 Y N 1.465 121.786 120.300 0.035 0.000 2.446 250 Y HA 0.391 4.946 4.550 0.008 0.000 0.345 250 Y C -0.324 175.587 175.900 0.018 0.000 0.984 250 Y CA -0.582 57.537 58.100 0.032 0.000 1.058 250 Y CB 2.555 41.033 38.460 0.031 0.000 1.220 250 Y HN 0.409 nan 8.280 nan 0.000 0.455 251 S N 4.869 120.663 115.700 0.158 0.000 2.756 251 S HA 0.686 5.161 4.470 0.009 0.000 0.303 251 S C -1.682 172.971 174.600 0.089 0.000 1.135 251 S CA -0.513 57.740 58.200 0.088 0.000 1.066 251 S CB -0.054 63.165 63.200 0.033 0.000 1.008 251 S HN 0.597 nan 8.310 nan 0.000 0.482 252 L N 6.845 128.111 121.223 0.071 0.000 2.376 252 L HA 0.599 4.944 4.340 0.009 0.000 0.275 252 L C -2.358 174.508 176.870 -0.007 0.000 0.987 252 L CA -2.078 52.786 54.840 0.041 0.000 0.828 252 L CB 2.567 44.656 42.059 0.049 0.000 1.249 252 L HN 0.452 nan 8.230 nan 0.000 0.409 253 P HA 0.130 nan 4.420 nan 0.000 0.282 253 P C -1.194 176.043 177.300 -0.105 0.000 1.249 253 P CA -0.559 62.500 63.100 -0.069 0.000 0.806 253 P CB 1.464 33.123 31.700 -0.068 0.000 0.984 254 N N 2.551 121.140 118.700 -0.184 0.000 2.527 254 N HA 0.101 4.847 4.740 0.009 0.000 0.236 254 N C -0.593 174.611 175.510 -0.511 0.000 0.999 254 N CA -0.248 52.646 53.050 -0.261 0.000 0.935 254 N CB 0.065 38.412 38.487 -0.234 0.000 1.132 254 N HN 0.165 nan 8.380 nan 0.000 0.511 255 K N 3.676 123.922 120.400 -0.257 0.000 2.220 255 K HA 0.130 4.456 4.320 0.009 0.000 0.283 255 K C -0.257 176.296 176.600 -0.078 0.000 1.098 255 K CA -0.511 55.657 56.287 -0.199 0.000 0.928 255 K CB 0.224 32.712 32.500 -0.021 0.000 1.214 255 K HN 0.468 nan 8.250 nan 0.000 0.442 256 H N 2.060 121.134 119.070 0.008 0.000 2.928 256 H HA -0.012 4.549 4.556 0.010 0.000 0.338 256 H C -0.536 174.746 175.328 -0.077 0.000 1.047 256 H CA 0.432 56.505 56.048 0.043 0.000 1.435 256 H CB 0.197 29.945 29.762 -0.022 0.000 1.428 256 H HN 0.370 nan 8.280 nan 0.000 0.590 257 Y N 2.604 123.019 120.300 0.192 0.000 2.376 257 Y HA 0.166 4.723 4.550 0.010 0.000 0.326 257 Y C -0.419 175.804 175.900 0.538 0.000 0.970 257 Y CA -0.709 57.513 58.100 0.203 0.000 1.248 257 Y CB 0.519 39.020 38.460 0.069 0.000 1.117 257 Y HN 0.376 nan 8.280 nan 0.000 0.476 258 F N 1.870 122.028 119.950 0.346 0.000 2.384 258 F HA 0.308 4.841 4.527 0.009 0.000 0.338 258 F C 0.889 176.849 175.800 0.266 0.000 1.103 258 F CA -1.618 56.549 58.000 0.279 0.000 1.157 258 F CB 0.781 39.859 39.000 0.130 0.000 1.167 258 F HN 0.451 nan 8.300 nan 0.000 0.529 259 E N 2.220 122.581 120.200 0.269 0.000 2.392 259 E HA 0.312 4.668 4.350 0.009 0.000 0.259 259 E C -0.706 175.865 176.600 -0.048 0.000 1.108 259 E CA -0.151 56.146 56.400 -0.171 0.000 0.916 259 E CB 1.004 30.609 29.700 -0.157 0.000 0.989 259 E HN 0.369 nan 8.360 nan 0.000 0.432 260 I N 2.047 122.541 120.570 -0.127 0.000 2.411 260 I HA 0.095 4.271 4.170 0.009 0.000 0.284 260 I C -0.417 175.710 176.117 0.016 0.000 1.012 260 I CA -0.706 60.597 61.300 0.005 0.000 1.119 260 I CB 1.357 39.377 38.000 0.033 0.000 1.261 260 I HN 0.349 nan 8.210 nan 0.000 0.448 261 D N 7.380 127.828 120.400 0.079 0.000 2.339 261 D HA 0.177 4.823 4.640 0.009 0.000 0.256 261 D C 0.266 176.691 176.300 0.208 0.000 1.214 261 D CA 0.299 54.364 54.000 0.110 0.000 0.877 261 D CB 1.174 42.054 40.800 0.133 0.000 1.111 261 D HN 0.493 nan 8.370 nan 0.000 0.478 262 L N 3.007 124.253 121.223 0.038 0.000 2.959 262 L HA 0.023 4.368 4.340 0.009 0.000 0.259 262 L C 2.090 178.731 176.870 -0.383 0.000 1.185 262 L CA -0.130 54.583 54.840 -0.212 0.000 0.998 262 L CB 0.182 42.121 42.059 -0.201 0.000 1.337 262 L HN 0.326 nan 8.230 nan 0.000 0.555 263 S N 0.085 115.718 115.700 -0.111 0.000 2.469 263 S HA -0.169 4.306 4.470 0.009 0.000 0.238 263 S C 1.688 176.254 174.600 -0.057 0.000 0.998 263 S CA 0.436 58.593 58.200 -0.072 0.000 0.957 263 S CB -0.466 62.746 63.200 0.020 0.000 0.764 263 S HN 0.710 nan 8.310 nan 0.000 0.514 264 W N 1.504 122.834 121.300 0.050 0.000 2.595 264 W HA 0.196 4.861 4.660 0.009 0.000 0.257 264 W C 0.602 177.169 176.519 0.080 0.000 1.267 264 W CA 0.322 57.697 57.345 0.051 0.000 1.300 264 W CB -1.028 28.462 29.460 0.050 0.000 1.120 264 W HN 0.478 nan 8.180 nan 0.000 0.618 265 H N 2.003 120.580 119.070 -0.822 0.000 2.690 265 H HA 0.247 4.809 4.556 0.009 0.000 0.280 265 H C 0.537 175.644 175.328 -0.368 0.000 1.138 265 H CA -0.593 55.022 56.048 -0.722 0.000 1.241 265 H CB -0.026 28.970 29.762 -1.278 0.000 1.394 265 H HN -0.006 nan 8.280 nan 0.000 0.489 266 K N 3.585 123.702 120.400 -0.472 0.000 3.069 266 K HA -0.221 4.104 4.320 0.009 0.000 0.267 266 K C 0.887 177.372 176.600 -0.192 0.000 1.082 266 K CA 0.710 56.797 56.287 -0.334 0.000 0.782 266 K CB -1.629 30.617 32.500 -0.423 0.000 1.230 266 K HN 1.087 nan 8.250 nan 0.000 0.488 267 G N 0.308 109.017 108.800 -0.151 0.000 2.258 267 G HA2 -0.320 3.645 3.960 0.009 0.000 0.274 267 G HA3 -0.320 3.645 3.960 0.009 0.000 0.274 267 G C 0.073 174.917 174.900 -0.094 0.000 1.021 267 G CA 0.262 45.305 45.100 -0.094 0.000 0.798 267 G HN 0.291 nan 8.290 nan 0.000 0.507 268 L N 0.521 121.667 121.223 -0.129 0.000 2.559 268 L HA 0.308 4.654 4.340 0.009 0.000 0.274 268 L C 0.419 177.242 176.870 -0.079 0.000 1.205 268 L CA 0.223 55.003 54.840 -0.099 0.000 0.907 268 L CB 0.623 42.616 42.059 -0.110 0.000 1.153 268 L HN 0.277 nan 8.230 nan 0.000 0.490 269 Q N 4.473 124.243 119.800 -0.050 0.000 2.360 269 Q HA 0.224 4.570 4.340 0.009 0.000 0.254 269 Q C -0.216 175.764 176.000 -0.033 0.000 0.975 269 Q CA 0.097 55.880 55.803 -0.034 0.000 0.912 269 Q CB 0.901 29.627 28.738 -0.020 0.000 1.212 269 Q HN 0.617 nan 8.270 nan 0.000 0.452 270 N N 1.032 119.707 118.700 -0.042 0.000 2.387 270 N HA 0.024 4.770 4.740 0.009 0.000 0.259 270 N C -1.134 174.320 175.510 -0.093 0.000 1.369 270 N CA 0.056 53.069 53.050 -0.062 0.000 0.867 270 N CB 0.839 39.281 38.487 -0.074 0.000 1.341 270 N HN 0.497 nan 8.380 nan 0.000 0.495 271 T N -4.225 110.299 114.554 -0.049 0.000 2.926 271 T HA 0.790 5.145 4.350 0.009 0.000 0.289 271 T C 0.954 175.660 174.700 0.009 0.000 1.054 271 T CA -0.112 61.964 62.100 -0.041 0.000 1.015 271 T CB 1.583 70.443 68.868 -0.014 0.000 1.167 271 T HN 0.230 nan 8.240 nan 0.000 0.526 272 G N 1.700 110.526 108.800 0.045 0.000 2.611 272 G HA2 -0.335 3.630 3.960 0.009 0.000 0.301 272 G HA3 -0.335 3.630 3.960 0.009 0.000 0.301 272 G C 0.714 175.669 174.900 0.093 0.000 1.233 272 G CA 0.569 45.719 45.100 0.082 0.000 0.993 272 G HN 0.957 nan 8.290 nan 0.000 0.553 273 K N 1.106 121.550 120.400 0.074 0.000 2.442 273 K HA -0.009 4.316 4.320 0.009 0.000 0.198 273 K C 1.925 178.564 176.600 0.065 0.000 1.042 273 K CA 1.389 57.719 56.287 0.072 0.000 0.958 273 K CB -0.187 32.341 32.500 0.047 0.000 0.766 273 K HN 0.495 nan 8.250 nan 0.000 0.474 274 N N 0.504 119.233 118.700 0.048 0.000 2.280 274 N HA 0.065 4.811 4.740 0.009 0.000 0.192 274 N C -0.307 175.222 175.510 0.032 0.000 1.109 274 N CA -0.359 52.711 53.050 0.034 0.000 0.855 274 N CB 0.567 39.061 38.487 0.012 0.000 0.974 274 N HN 0.061 nan 8.380 nan 0.000 0.482 275 A N 1.102 123.947 122.820 0.042 0.000 2.515 275 A HA 0.034 4.360 4.320 0.009 0.000 0.263 275 A C 0.680 178.359 177.584 0.157 0.000 1.096 275 A CA 0.380 52.407 52.037 -0.017 0.000 0.769 275 A CB 0.184 19.154 19.000 -0.051 0.000 1.040 275 A HN 0.322 nan 8.150 nan 0.000 0.505 276 E N 1.633 121.893 120.200 0.100 0.000 2.406 276 E HA 0.120 4.476 4.350 0.009 0.000 0.204 276 E C -0.563 176.222 176.600 0.309 0.000 0.820 276 E CA 0.121 56.656 56.400 0.225 0.000 1.136 276 E CB 0.652 30.424 29.700 0.119 0.000 1.129 276 E HN 0.485 nan 8.360 nan 0.000 0.530 277 V N 2.724 122.721 119.914 0.138 0.000 2.370 277 V HA 0.315 4.440 4.120 0.009 0.000 0.279 277 V C -0.806 175.356 176.094 0.114 0.000 1.029 277 V CA -0.242 62.167 62.300 0.183 0.000 0.870 277 V CB 0.417 32.291 31.823 0.086 0.000 0.984 277 V HN 0.035 nan 8.190 nan 0.000 0.451 278 F N 2.117 122.153 119.950 0.143 0.000 2.575 278 F HA 0.794 5.327 4.527 0.010 0.000 0.330 278 F C 0.425 176.316 175.800 0.151 0.000 1.056 278 F CA -1.023 57.087 58.000 0.184 0.000 0.964 278 F CB 1.833 40.994 39.000 0.269 0.000 1.258 278 F HN 0.454 nan 8.300 nan 0.000 0.484 279 A N 2.735 125.750 122.820 0.326 0.000 2.273 279 A HA 0.679 5.005 4.320 0.009 0.000 0.320 279 A C -2.763 174.801 177.584 -0.034 0.000 1.358 279 A CA -1.721 50.398 52.037 0.137 0.000 0.910 279 A CB -0.156 18.916 19.000 0.120 0.000 1.159 279 A HN 0.355 nan 8.150 nan 0.000 0.526 280 P HA 0.144 nan 4.420 nan 0.000 0.271 280 P C -0.664 176.352 177.300 -0.473 0.000 1.220 280 P CA 0.163 62.853 63.100 -0.683 0.000 0.768 280 P CB 0.627 31.947 31.700 -0.633 0.000 0.848 281 Q N 1.847 121.315 119.800 -0.554 0.000 2.314 281 Q HA 0.221 4.566 4.340 0.009 0.000 0.259 281 Q C 0.851 176.674 176.000 -0.295 0.000 0.951 281 Q CA -0.070 55.471 55.803 -0.437 0.000 0.909 281 Q CB 1.369 29.718 28.738 -0.648 0.000 1.236 281 Q HN 0.375 nan 8.270 nan 0.000 0.444 282 S N 2.014 117.594 115.700 -0.201 0.000 2.387 282 S HA -0.104 4.372 4.470 0.009 0.000 0.226 282 S C 0.241 174.777 174.600 -0.108 0.000 1.026 282 S CA 1.384 59.502 58.200 -0.138 0.000 0.972 282 S CB 0.102 63.245 63.200 -0.096 0.000 0.814 282 S HN 0.807 nan 8.310 nan 0.000 0.477 283 D N -0.842 119.500 120.400 -0.097 0.000 2.648 283 D HA 0.429 5.075 4.640 0.009 0.000 0.244 283 D C -3.010 173.274 176.300 -0.028 0.000 1.244 283 D CA -1.415 52.555 54.000 -0.050 0.000 0.772 283 D CB 0.474 41.254 40.800 -0.033 0.000 1.379 283 D HN -0.070 nan 8.370 nan 0.000 0.428 284 P HA 0.341 nan 4.420 nan 0.000 0.289 284 P C -1.060 176.286 177.300 0.077 0.000 1.299 284 P CA -0.621 62.504 63.100 0.042 0.000 0.766 284 P CB 0.430 32.167 31.700 0.061 0.000 1.226 285 N N -2.200 116.529 118.700 0.049 0.000 2.308 285 N HA 0.294 5.039 4.740 0.009 0.000 0.283 285 N C -0.306 175.209 175.510 0.009 0.000 1.105 285 N CA -0.666 52.364 53.050 -0.034 0.000 0.840 285 N CB 1.584 39.987 38.487 -0.141 0.000 1.633 285 N HN 0.486 nan 8.380 nan 0.000 0.476 286 G N 0.142 108.940 108.800 -0.002 0.000 2.527 286 G HA2 0.411 4.377 3.960 0.009 0.000 0.248 286 G HA3 0.411 4.377 3.960 0.009 0.000 0.248 286 G C -0.809 174.060 174.900 -0.051 0.000 1.231 286 G CA -0.286 44.822 45.100 0.014 0.000 0.838 286 G HN 0.499 nan 8.290 nan 0.000 0.570 287 L N 2.592 123.797 121.223 -0.031 0.000 2.404 287 L HA 0.522 4.868 4.340 0.009 0.000 0.272 287 L C -1.044 175.814 176.870 -0.020 0.000 0.980 287 L CA -0.915 53.908 54.840 -0.027 0.000 0.836 287 L CB 1.567 43.616 42.059 -0.017 0.000 1.238 287 L HN 0.312 nan 8.230 nan 0.000 0.408 288 I N 4.420 124.980 120.570 -0.016 0.000 2.406 288 I HA 0.497 4.673 4.170 0.009 0.000 0.290 288 I C -0.214 175.919 176.117 0.027 0.000 0.999 288 I CA -0.580 60.718 61.300 -0.004 0.000 1.124 288 I CB 1.481 39.469 38.000 -0.020 0.000 1.289 288 I HN 0.604 nan 8.210 nan 0.000 0.441 289 K N 4.233 124.653 120.400 0.034 0.000 2.385 289 K HA 0.784 5.110 4.320 0.009 0.000 0.248 289 K C -1.380 175.263 176.600 0.071 0.000 0.955 289 K CA -0.581 55.740 56.287 0.058 0.000 0.816 289 K CB 2.911 35.434 32.500 0.039 0.000 1.250 289 K HN 0.654 nan 8.250 nan 0.000 0.434 290 C N 1.048 120.410 119.300 0.103 0.000 3.113 290 C HA 0.459 4.925 4.460 0.009 0.000 0.376 290 C C -1.331 173.734 174.990 0.126 0.000 1.077 290 C CA -0.203 58.885 59.018 0.116 0.000 1.253 290 C CB 1.545 29.373 27.740 0.148 0.000 1.637 290 C HN 0.844 nan 8.230 nan 0.000 0.535 291 T N 4.527 119.142 114.554 0.100 0.000 2.791 291 T HA 0.569 4.925 4.350 0.009 0.000 0.288 291 T C -0.595 174.161 174.700 0.094 0.000 0.999 291 T CA -0.303 61.846 62.100 0.081 0.000 0.952 291 T CB 1.227 70.123 68.868 0.048 0.000 0.938 291 T HN 0.596 nan 8.240 nan 0.000 0.444 292 V N 2.975 122.941 119.914 0.087 0.000 2.459 292 V HA 0.866 4.992 4.120 0.009 0.000 0.295 292 V C 0.687 176.799 176.094 0.029 0.000 1.029 292 V CA -0.478 61.867 62.300 0.075 0.000 0.874 292 V CB 1.685 33.511 31.823 0.004 0.000 0.985 292 V HN 1.003 nan 8.190 nan 0.000 0.438 293 G N 3.721 112.543 108.800 0.036 0.000 3.042 293 G HA2 0.641 4.606 3.960 0.009 0.000 0.278 293 G HA3 0.641 4.606 3.960 0.009 0.000 0.278 293 G C -0.923 173.983 174.900 0.010 0.000 1.371 293 G CA -1.125 43.982 45.100 0.012 0.000 1.009 293 G HN 0.588 nan 8.290 nan 0.000 0.523 294 R N 0.200 120.700 120.500 -0.000 0.000 2.357 294 R HA 0.438 4.783 4.340 0.009 0.000 0.296 294 R C 0.467 176.775 176.300 0.013 0.000 1.052 294 R CA -0.270 55.830 56.100 0.000 0.000 0.988 294 R CB 1.258 31.552 30.300 -0.010 0.000 1.025 294 R HN 0.608 nan 8.270 nan 0.000 0.469 295 S N 1.042 116.754 115.700 0.020 0.000 2.580 295 S HA 0.251 4.726 4.470 0.009 0.000 0.274 295 S C 0.216 174.824 174.600 0.014 0.000 1.329 295 S CA -0.863 57.351 58.200 0.023 0.000 1.036 295 S CB 1.526 64.745 63.200 0.031 0.000 0.919 295 S HN 0.456 nan 8.310 nan 0.000 0.515 296 S N 0.000 115.708 115.700 0.013 0.000 2.498 296 S HA 0.000 4.476 4.470 0.009 0.000 0.327 296 S CA 0.000 58.206 58.200 0.010 0.000 1.107 296 S CB 0.000 63.205 63.200 0.009 0.000 0.593 296 S HN 0.000 nan 8.310 nan 0.000 0.517