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 2v8u_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFLRIDRLQI ELPMPKEQDP NAAAAVQALL GGRFGEMSTL MNYMYQSFNF DATA SEQUENCE RGKKALKPYY DLIANIATEE LGHIELVAAT INSLLAKNPG KDLEEGVDPA DATA SEQUENCE STPLGFAKDV RNAAHFIAGG ANSLVMGAMG EHWNGEYVFT SGNLILDLLH DATA SEQUENCE NFFLEVAART HKLRVYEMTD NPVAREMIGY LLVRGGVHAA AYGKALESLT DATA SEQUENCE GVEMTKMLPI PKIDNSKIPE AKKYMDLGFH RNLYRFSPED YRDLGLIWKG DATA SEQUENCE ASPEDGTEVV VVDGPPTGGP VFDAGHDAAE FAPEFHPGEL YEIAKKLYEK DATA SEQUENCE AK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.036 176.300 -0.439 0.000 1.140 1 M CA 0.000 55.233 55.300 -0.112 0.000 0.988 1 M CB 0.000 32.578 32.600 -0.037 0.000 1.302 2 F N 1.092 121.073 119.950 0.053 0.000 2.613 2 F HA 0.826 5.348 4.527 -0.007 0.000 0.314 2 F C -0.839 174.985 175.800 0.041 0.000 1.075 2 F CA -0.661 57.371 58.000 0.053 0.000 0.945 2 F CB 1.722 40.749 39.000 0.045 0.000 1.310 2 F HN 0.291 nan 8.300 nan 0.000 0.467 3 L N 1.320 122.671 121.223 0.213 0.000 2.323 3 L HA 0.706 5.042 4.340 -0.007 0.000 0.265 3 L C -0.722 176.231 176.870 0.139 0.000 1.012 3 L CA -1.011 53.912 54.840 0.137 0.000 0.820 3 L CB 2.557 44.669 42.059 0.089 0.000 1.334 3 L HN 0.562 nan 8.230 nan 0.000 0.427 4 R N 1.088 121.645 120.500 0.095 0.000 2.686 4 R HA 0.739 5.075 4.340 -0.007 0.000 0.286 4 R C -1.615 174.722 176.300 0.062 0.000 0.969 4 R CA -0.548 55.597 56.100 0.075 0.000 0.898 4 R CB 1.810 32.143 30.300 0.056 0.000 1.183 4 R HN 0.576 nan 8.270 nan 0.000 0.456 5 I N 2.420 123.025 120.570 0.059 0.000 2.406 5 I HA 0.162 4.328 4.170 -0.007 0.000 0.290 5 I C -0.521 175.617 176.117 0.036 0.000 0.999 5 I CA -0.646 60.683 61.300 0.048 0.000 1.124 5 I CB 2.045 40.078 38.000 0.056 0.000 1.289 5 I HN 0.592 nan 8.210 nan 0.000 0.441 6 D N 6.564 126.981 120.400 0.027 0.000 2.801 6 D HA 0.160 4.796 4.640 -0.007 0.000 0.232 6 D C -0.513 175.797 176.300 0.017 0.000 1.128 6 D CA 0.110 54.123 54.000 0.021 0.000 1.003 6 D CB 0.088 40.900 40.800 0.019 0.000 1.110 6 D HN 0.207 nan 8.370 nan 0.000 0.477 7 R N 1.231 121.741 120.500 0.017 0.000 2.584 7 R HA 0.363 4.699 4.340 -0.007 0.000 0.276 7 R C -0.545 175.758 176.300 0.005 0.000 1.046 7 R CA -0.805 55.300 56.100 0.008 0.000 0.906 7 R CB 1.238 31.538 30.300 0.001 0.000 1.215 7 R HN 0.199 nan 8.270 nan 0.000 0.449 8 L N 1.815 123.035 121.223 -0.006 0.000 2.464 8 L HA 0.155 4.491 4.340 -0.007 0.000 0.264 8 L C 2.081 178.915 176.870 -0.060 0.000 1.199 8 L CA 0.072 54.898 54.840 -0.023 0.000 0.818 8 L CB 0.575 42.616 42.059 -0.030 0.000 1.102 8 L HN 0.623 nan 8.230 nan 0.000 0.473 9 Q N 0.683 120.440 119.800 -0.072 0.000 2.224 9 Q HA -0.056 4.280 4.340 -0.007 0.000 0.203 9 Q C -0.151 175.647 176.000 -0.336 0.000 0.970 9 Q CA 1.129 56.862 55.803 -0.117 0.000 0.865 9 Q CB 0.383 29.142 28.738 0.034 0.000 0.922 9 Q HN 0.507 nan 8.270 nan 0.000 0.445 10 I N 0.297 120.636 120.570 -0.386 0.000 2.969 10 I HA 0.112 4.278 4.170 -0.007 0.000 0.307 10 I C -1.083 174.926 176.117 -0.180 0.000 1.149 10 I CA -1.175 59.889 61.300 -0.394 0.000 1.008 10 I CB 1.882 39.393 38.000 -0.815 0.000 1.232 10 I HN 0.079 nan 8.210 nan 0.000 0.435 11 E N 6.007 126.152 120.200 -0.091 0.000 2.404 11 E HA 0.230 4.576 4.350 -0.007 0.000 0.261 11 E C -1.542 175.043 176.600 -0.023 0.000 1.074 11 E CA -0.049 56.332 56.400 -0.031 0.000 0.917 11 E CB 0.863 30.565 29.700 0.004 0.000 0.965 11 E HN 0.541 nan 8.360 nan 0.000 0.433 12 L N 2.214 123.431 121.223 -0.010 0.000 2.354 12 L HA 0.459 4.795 4.340 -0.007 0.000 0.269 12 L C -1.921 174.946 176.870 -0.004 0.000 1.005 12 L CA -2.269 52.559 54.840 -0.019 0.000 0.819 12 L CB 2.028 44.047 42.059 -0.066 0.000 1.311 12 L HN 0.559 nan 8.230 nan 0.000 0.423 13 P HA 0.177 nan 4.420 nan 0.000 0.276 13 P C -1.096 176.192 177.300 -0.020 0.000 1.261 13 P CA -0.667 62.431 63.100 -0.003 0.000 0.800 13 P CB 1.118 32.817 31.700 -0.002 0.000 1.066 14 M N 1.322 120.924 119.600 0.003 0.000 2.113 14 M HA 0.350 4.826 4.480 -0.007 0.000 0.352 14 M C -2.321 173.972 176.300 -0.011 0.000 1.170 14 M CA -2.082 53.225 55.300 0.013 0.000 1.053 14 M CB 0.885 33.519 32.600 0.056 0.000 1.601 14 M HN 0.156 nan 8.290 nan 0.000 0.459 15 P HA 0.144 nan 4.420 nan 0.000 0.269 15 P C -0.373 176.917 177.300 -0.016 0.000 1.215 15 P CA -0.087 62.992 63.100 -0.035 0.000 0.780 15 P CB 0.607 32.275 31.700 -0.053 0.000 0.898 16 K N 0.602 120.989 120.400 -0.022 0.000 2.148 16 K HA -0.083 4.233 4.320 -0.007 0.000 0.204 16 K C 0.744 177.330 176.600 -0.024 0.000 1.050 16 K CA 1.241 57.516 56.287 -0.020 0.000 0.942 16 K CB 0.084 32.569 32.500 -0.024 0.000 0.724 16 K HN 0.684 nan 8.250 nan 0.000 0.446 17 E N -0.654 119.527 120.200 -0.032 0.000 2.429 17 E HA 0.093 4.439 4.350 -0.007 0.000 0.280 17 E C -1.393 175.178 176.600 -0.048 0.000 1.068 17 E CA -0.925 55.448 56.400 -0.045 0.000 0.837 17 E CB 0.654 30.316 29.700 -0.064 0.000 1.357 17 E HN -0.080 nan 8.360 nan 0.000 0.455 18 Q N 0.446 120.208 119.800 -0.064 0.000 2.349 18 Q HA 0.006 4.342 4.340 -0.007 0.000 0.287 18 Q C -1.000 174.975 176.000 -0.042 0.000 1.044 18 Q CA 0.656 56.431 55.803 -0.046 0.000 0.918 18 Q CB 0.509 29.199 28.738 -0.080 0.000 1.242 18 Q HN 0.482 nan 8.270 nan 0.000 0.405 19 D N 4.804 125.206 120.400 0.004 0.000 2.405 19 D HA 0.262 4.898 4.640 -0.007 0.000 0.264 19 D C -2.261 174.090 176.300 0.085 0.000 1.240 19 D CA -1.919 52.094 54.000 0.021 0.000 0.893 19 D CB 1.370 42.168 40.800 -0.004 0.000 1.198 19 D HN 0.299 nan 8.370 nan 0.000 0.514 20 P HA -0.088 nan 4.420 nan 0.000 0.215 20 P C 1.103 178.539 177.300 0.228 0.000 1.157 20 P CA 0.920 64.201 63.100 0.303 0.000 0.868 20 P CB 0.466 32.434 31.700 0.448 0.000 0.788 21 N N -0.808 117.986 118.700 0.156 0.000 2.244 21 N HA -0.066 4.670 4.740 -0.007 0.000 0.183 21 N C 1.671 177.233 175.510 0.086 0.000 1.016 21 N CA 1.294 54.415 53.050 0.118 0.000 0.866 21 N CB -0.959 37.576 38.487 0.081 0.000 0.980 21 N HN 0.050 nan 8.380 nan 0.000 0.430 22 A N 1.026 123.883 122.820 0.061 0.000 1.902 22 A HA -0.005 4.311 4.320 -0.007 0.000 0.217 22 A C 2.357 179.971 177.584 0.049 0.000 1.181 22 A CA 1.901 53.959 52.037 0.034 0.000 0.623 22 A CB -0.914 18.088 19.000 0.003 0.000 0.818 22 A HN 0.290 nan 8.150 nan 0.000 0.443 23 A N -0.086 122.773 122.820 0.064 0.000 1.908 23 A HA 0.089 4.405 4.320 -0.007 0.000 0.218 23 A C 2.504 180.201 177.584 0.188 0.000 1.181 23 A CA 2.300 54.378 52.037 0.068 0.000 0.627 23 A CB -1.048 17.931 19.000 -0.035 0.000 0.818 23 A HN 1.128 nan 8.150 nan 0.000 0.445 24 A N -0.381 122.579 122.820 0.234 0.000 1.933 24 A HA 0.177 4.493 4.320 -0.007 0.000 0.218 24 A C 2.466 180.107 177.584 0.095 0.000 1.175 24 A CA 2.046 54.191 52.037 0.181 0.000 0.628 24 A CB -0.872 18.201 19.000 0.122 0.000 0.814 24 A HN 1.033 nan 8.150 nan 0.000 0.444 25 A N -0.617 122.247 122.820 0.074 0.000 1.897 25 A HA 0.052 4.368 4.320 -0.007 0.000 0.215 25 A C 2.140 179.756 177.584 0.053 0.000 1.181 25 A CA 1.570 53.635 52.037 0.047 0.000 0.620 25 A CB -0.857 18.162 19.000 0.031 0.000 0.821 25 A HN 0.394 nan 8.150 nan 0.000 0.443 26 V N 0.438 120.385 119.914 0.056 0.000 2.594 26 V HA -0.255 3.861 4.120 -0.007 0.000 0.253 26 V C 2.565 178.699 176.094 0.067 0.000 1.069 26 V CA 1.784 64.115 62.300 0.052 0.000 1.082 26 V CB -0.806 31.035 31.823 0.030 0.000 0.680 26 V HN 0.533 nan 8.190 nan 0.000 0.469 27 Q N 0.076 119.928 119.800 0.087 0.000 2.197 27 Q HA -0.240 4.096 4.340 -0.007 0.000 0.207 27 Q C 2.491 178.542 176.000 0.086 0.000 0.984 27 Q CA 1.887 57.744 55.803 0.090 0.000 0.869 27 Q CB -0.574 28.216 28.738 0.088 0.000 0.906 27 Q HN 0.686 nan 8.270 nan 0.000 0.426 28 A N 0.837 123.707 122.820 0.083 0.000 1.986 28 A HA -0.156 4.160 4.320 -0.007 0.000 0.220 28 A C 2.060 179.729 177.584 0.142 0.000 1.171 28 A CA 1.147 53.251 52.037 0.112 0.000 0.640 28 A CB -0.609 18.449 19.000 0.097 0.000 0.811 28 A HN 0.362 nan 8.150 nan 0.000 0.451 29 L N -1.368 119.923 121.223 0.113 0.000 2.554 29 L HA 0.027 4.363 4.340 -0.007 0.000 0.226 29 L C 2.140 179.056 176.870 0.076 0.000 1.137 29 L CA 0.108 55.009 54.840 0.102 0.000 0.863 29 L CB -0.264 41.843 42.059 0.079 0.000 0.985 29 L HN 0.414 nan 8.230 nan 0.000 0.451 30 L N -0.391 120.877 121.223 0.075 0.000 2.416 30 L HA 0.330 4.666 4.340 -0.007 0.000 0.188 30 L C 1.883 178.793 176.870 0.066 0.000 1.145 30 L CA 1.583 56.451 54.840 0.047 0.000 0.826 30 L CB -0.601 41.481 42.059 0.039 0.000 1.064 30 L HN -0.038 nan 8.230 nan 0.000 0.490 31 G N -0.751 108.130 108.800 0.135 0.000 3.192 31 G HA2 0.326 4.282 3.960 -0.007 0.000 0.239 31 G HA3 0.326 4.282 3.960 -0.007 0.000 0.239 31 G C 0.623 175.765 174.900 0.403 0.000 1.084 31 G CA 0.308 45.574 45.100 0.277 0.000 0.784 31 G HN 0.584 nan 8.290 nan 0.000 0.540 32 G N -0.286 108.656 108.800 0.236 0.000 2.653 32 G HA2 0.269 4.225 3.960 -0.007 0.000 0.265 32 G HA3 0.269 4.225 3.960 -0.007 0.000 0.265 32 G C 0.925 175.776 174.900 -0.081 0.000 1.237 32 G CA -0.439 44.744 45.100 0.139 0.000 0.946 32 G HN 0.220 nan 8.290 nan 0.000 0.522 33 R N -0.895 119.291 120.500 -0.523 0.000 2.105 33 R HA -0.069 4.267 4.340 -0.007 0.000 0.239 33 R C 0.888 176.585 176.300 -1.004 0.000 1.135 33 R CA 1.438 56.718 56.100 -1.365 0.000 0.967 33 R CB -0.221 29.285 30.300 -1.324 0.000 0.861 33 R HN 0.443 nan 8.270 nan 0.000 0.442 34 F N -0.214 119.578 119.950 -0.263 0.000 2.772 34 F HA 0.376 4.900 4.527 -0.005 0.000 0.302 34 F C 0.944 176.664 175.800 -0.134 0.000 1.136 34 F CA -0.271 57.558 58.000 -0.285 0.000 1.322 34 F CB 0.721 39.339 39.000 -0.637 0.000 0.967 34 F HN 0.017 nan 8.300 nan 0.000 0.513 35 G N -0.279 108.563 108.800 0.070 0.000 2.543 35 G HA2 0.139 4.095 3.960 -0.007 0.000 0.290 35 G HA3 0.139 4.095 3.960 -0.007 0.000 0.290 35 G C 0.872 175.807 174.900 0.059 0.000 1.310 35 G CA -0.280 44.876 45.100 0.094 0.000 1.025 35 G HN 0.105 nan 8.290 nan 0.000 0.502 36 E N -0.306 119.916 120.200 0.036 0.000 2.204 36 E HA -0.097 4.249 4.350 -0.007 0.000 0.194 36 E C 2.593 179.139 176.600 -0.090 0.000 0.989 36 E CA 0.549 56.955 56.400 0.010 0.000 0.824 36 E CB -0.119 29.610 29.700 0.047 0.000 0.756 36 E HN 0.354 nan 8.360 nan 0.000 0.477 37 M N 0.419 119.915 119.600 -0.172 0.000 2.149 37 M HA -0.110 4.366 4.480 -0.007 0.000 0.261 37 M C 2.230 178.352 176.300 -0.297 0.000 1.064 37 M CA 1.104 56.121 55.300 -0.471 0.000 1.102 37 M CB -0.724 31.272 32.600 -1.007 0.000 1.369 37 M HN -0.053 nan 8.290 nan 0.000 0.408 38 S N 0.298 116.062 115.700 0.107 0.000 2.357 38 S HA -0.098 4.368 4.470 -0.007 0.000 0.221 38 S C 1.973 176.558 174.600 -0.025 0.000 1.031 38 S CA 1.883 60.251 58.200 0.281 0.000 0.982 38 S CB -0.467 62.871 63.200 0.229 0.000 0.853 38 S HN 0.664 nan 8.310 nan 0.000 0.458 39 T N 1.695 116.159 114.554 -0.149 0.000 2.708 39 T HA -0.081 4.265 4.350 -0.007 0.000 0.266 39 T C 1.814 176.106 174.700 -0.680 0.000 1.037 39 T CA 1.259 63.065 62.100 -0.491 0.000 1.146 39 T CB -0.788 67.959 68.868 -0.201 0.000 0.865 39 T HN 0.199 nan 8.240 nan 0.000 0.435 40 L N 0.665 121.690 121.223 -0.330 0.000 1.978 40 L HA -0.050 4.286 4.340 -0.007 0.000 0.218 40 L C 2.506 179.242 176.870 -0.224 0.000 1.075 40 L CA 2.141 56.822 54.840 -0.265 0.000 0.767 40 L CB -0.742 41.178 42.059 -0.231 0.000 0.890 40 L HN 0.203 nan 8.230 nan 0.000 0.434 41 M N -0.819 118.695 119.600 -0.144 0.000 2.288 41 M HA -0.115 4.361 4.480 -0.007 0.000 0.266 41 M C 2.093 178.474 176.300 0.135 0.000 1.072 41 M CA 0.994 56.324 55.300 0.051 0.000 1.132 41 M CB -1.283 31.389 32.600 0.121 0.000 1.386 41 M HN 0.449 nan 8.290 nan 0.000 0.432 42 N N 0.339 119.050 118.700 0.019 0.000 2.025 42 N HA -0.191 4.545 4.740 -0.007 0.000 0.194 42 N C 1.662 177.255 175.510 0.139 0.000 1.044 42 N CA 1.645 54.734 53.050 0.065 0.000 0.851 42 N CB -0.267 38.245 38.487 0.040 0.000 1.036 42 N HN 0.326 nan 8.380 nan 0.000 0.422 43 Y N 0.632 120.969 120.300 0.062 0.000 2.314 43 Y HA -0.013 4.533 4.550 -0.007 0.000 0.293 43 Y C 2.352 178.188 175.900 -0.106 0.000 1.129 43 Y CA 0.328 58.432 58.100 0.005 0.000 1.201 43 Y CB -0.822 37.632 38.460 -0.010 0.000 0.999 43 Y HN 0.030 nan 8.280 nan 0.000 0.541 44 M N -0.801 118.748 119.600 -0.085 0.000 2.067 44 M HA -0.210 4.266 4.480 -0.007 0.000 0.260 44 M C 1.802 177.603 176.300 -0.833 0.000 1.069 44 M CA 1.888 56.907 55.300 -0.469 0.000 1.117 44 M CB -0.981 31.330 32.600 -0.481 0.000 1.334 44 M HN 0.226 nan 8.290 nan 0.000 0.407 45 Y N 0.025 120.079 120.300 -0.409 0.000 2.242 45 Y HA -0.204 4.342 4.550 -0.006 0.000 0.291 45 Y C 2.468 178.348 175.900 -0.034 0.000 1.137 45 Y CA 1.816 59.783 58.100 -0.221 0.000 1.181 45 Y CB -0.519 37.934 38.460 -0.011 0.000 0.989 45 Y HN 0.377 nan 8.280 nan 0.000 0.527 46 Q N -0.405 119.489 119.800 0.156 0.000 2.096 46 Q HA -0.221 4.115 4.340 -0.007 0.000 0.204 46 Q C 2.495 178.666 176.000 0.285 0.000 0.982 46 Q CA 2.082 58.013 55.803 0.212 0.000 0.850 46 Q CB -0.335 28.549 28.738 0.243 0.000 0.901 46 Q HN 0.547 nan 8.270 nan 0.000 0.422 47 S N 0.020 115.821 115.700 0.169 0.000 2.368 47 S HA -0.139 4.327 4.470 -0.007 0.000 0.224 47 S C 1.728 176.600 174.600 0.453 0.000 1.029 47 S CA 0.835 59.198 58.200 0.272 0.000 0.988 47 S CB -0.451 62.766 63.200 0.029 0.000 0.838 47 S HN 0.233 nan 8.310 nan 0.000 0.462 48 F N 3.061 123.135 119.950 0.206 0.000 2.134 48 F HA 0.090 4.612 4.527 -0.008 0.000 0.299 48 F C 2.167 178.077 175.800 0.183 0.000 1.097 48 F CA 0.615 58.707 58.000 0.153 0.000 1.264 48 F CB -1.376 37.638 39.000 0.024 0.000 1.001 48 F HN 0.267 nan 8.300 nan 0.000 0.479 49 N N -0.555 118.375 118.700 0.384 0.000 2.461 49 N HA -0.066 4.670 4.740 -0.007 0.000 0.188 49 N C 0.081 175.727 175.510 0.227 0.000 1.134 49 N CA -0.007 53.197 53.050 0.257 0.000 0.878 49 N CB -0.513 38.095 38.487 0.202 0.000 0.972 49 N HN 0.055 nan 8.380 nan 0.000 0.456 50 F N 2.185 122.229 119.950 0.157 0.000 2.543 50 F HA 0.083 4.606 4.527 -0.006 0.000 0.375 50 F C 0.636 176.459 175.800 0.037 0.000 1.075 50 F CA -0.334 57.740 58.000 0.124 0.000 1.225 50 F CB 0.411 39.550 39.000 0.232 0.000 1.099 50 F HN -0.218 nan 8.300 nan 0.000 0.561 51 R N 3.382 123.830 120.500 -0.087 0.000 2.346 51 R HA 0.509 4.845 4.340 -0.007 0.000 0.311 51 R C 0.360 176.687 176.300 0.045 0.000 0.983 51 R CA -0.064 56.031 56.100 -0.008 0.000 0.880 51 R CB 1.354 31.611 30.300 -0.072 0.000 1.100 51 R HN 0.972 nan 8.270 nan 0.000 0.453 52 G N 2.383 111.268 108.800 0.142 0.000 2.255 52 G HA2 -0.264 3.692 3.960 -0.007 0.000 0.239 52 G HA3 -0.264 3.692 3.960 -0.007 0.000 0.239 52 G C 0.558 175.644 174.900 0.309 0.000 1.083 52 G CA -0.093 45.121 45.100 0.189 0.000 0.826 52 G HN 0.678 nan 8.290 nan 0.000 0.493 53 K N -0.460 120.015 120.400 0.124 0.000 2.147 53 K HA -0.087 4.229 4.320 -0.007 0.000 0.205 53 K C 2.373 178.913 176.600 -0.099 0.000 1.049 53 K CA 1.584 57.723 56.287 -0.247 0.000 0.936 53 K CB 0.026 32.154 32.500 -0.620 0.000 0.722 53 K HN 0.505 nan 8.250 nan 0.000 0.446 54 K N 0.523 120.924 120.400 0.002 0.000 2.099 54 K HA 0.039 4.355 4.320 -0.007 0.000 0.203 54 K C 2.118 178.775 176.600 0.095 0.000 1.047 54 K CA 0.787 57.100 56.287 0.044 0.000 0.963 54 K CB -0.000 32.516 32.500 0.027 0.000 0.759 54 K HN 0.047 nan 8.250 nan 0.000 0.451 55 A N 0.953 123.840 122.820 0.110 0.000 2.019 55 A HA -0.026 4.290 4.320 -0.007 0.000 0.219 55 A C 1.465 179.165 177.584 0.192 0.000 1.164 55 A CA 1.056 53.168 52.037 0.126 0.000 0.644 55 A CB -0.233 18.829 19.000 0.103 0.000 0.805 55 A HN 0.340 nan 8.150 nan 0.000 0.449 56 L N -1.084 120.309 121.223 0.283 0.000 3.141 56 L HA 0.195 4.531 4.340 -0.007 0.000 0.267 56 L C 1.542 178.662 176.870 0.416 0.000 1.281 56 L CA -0.154 54.954 54.840 0.447 0.000 1.037 56 L CB 0.218 42.617 42.059 0.567 0.000 1.407 56 L HN 0.358 nan 8.230 nan 0.000 0.566 57 K N 1.583 122.120 120.400 0.230 0.000 2.074 57 K HA -0.168 4.148 4.320 -0.007 0.000 0.209 57 K C -0.690 175.968 176.600 0.098 0.000 1.048 57 K CA 1.729 58.111 56.287 0.159 0.000 0.926 57 K CB -0.406 32.165 32.500 0.118 0.000 0.713 57 K HN 0.187 nan 8.250 nan 0.000 0.444 58 P HA -0.148 nan 4.420 nan 0.000 0.216 58 P C 0.539 177.701 177.300 -0.230 0.000 1.150 58 P CA 1.344 64.334 63.100 -0.184 0.000 0.837 58 P CB -0.053 31.433 31.700 -0.356 0.000 0.786 59 Y N -2.887 117.499 120.300 0.143 0.000 2.286 59 Y HA -0.129 4.417 4.550 -0.006 0.000 0.293 59 Y C 2.558 178.495 175.900 0.062 0.000 1.124 59 Y CA 0.830 59.044 58.100 0.190 0.000 1.178 59 Y CB -1.435 37.238 38.460 0.355 0.000 1.010 59 Y HN -0.060 nan 8.280 nan 0.000 0.536 60 Y N 1.535 121.681 120.300 -0.256 0.000 2.145 60 Y HA -0.239 4.307 4.550 -0.007 0.000 0.286 60 Y C 1.829 177.533 175.900 -0.327 0.000 1.145 60 Y CA 1.663 59.288 58.100 -0.792 0.000 1.148 60 Y CB -0.640 37.211 38.460 -1.015 0.000 0.981 60 Y HN 0.059 nan 8.280 nan 0.000 0.507 61 D N 0.222 120.456 120.400 -0.277 0.000 2.116 61 D HA -0.216 4.420 4.640 -0.007 0.000 0.193 61 D C 2.208 178.290 176.300 -0.363 0.000 0.998 61 D CA 1.615 55.456 54.000 -0.265 0.000 0.836 61 D CB -0.683 40.118 40.800 0.002 0.000 0.951 61 D HN 0.404 nan 8.370 nan 0.000 0.449 62 L N 0.234 121.330 121.223 -0.211 0.000 1.989 62 L HA -0.123 4.213 4.340 -0.007 0.000 0.211 62 L C 2.148 178.880 176.870 -0.228 0.000 1.071 62 L CA 1.343 56.075 54.840 -0.180 0.000 0.749 62 L CB -0.641 41.387 42.059 -0.051 0.000 0.890 62 L HN -0.011 nan 8.230 nan 0.000 0.431 63 I N -0.393 120.088 120.570 -0.149 0.000 2.202 63 I HA -0.190 3.976 4.170 -0.007 0.000 0.242 63 I C 2.422 178.380 176.117 -0.264 0.000 1.091 63 I CA 1.589 62.821 61.300 -0.113 0.000 1.368 63 I CB -0.713 37.331 38.000 0.075 0.000 1.058 63 I HN 0.295 nan 8.210 nan 0.000 0.410 64 A N -0.036 122.464 122.820 -0.532 0.000 1.933 64 A HA -0.276 4.040 4.320 -0.007 0.000 0.218 64 A C 2.197 179.407 177.584 -0.624 0.000 1.175 64 A CA 2.223 53.850 52.037 -0.683 0.000 0.628 64 A CB -1.096 17.135 19.000 -1.282 0.000 0.814 64 A HN 0.592 nan 8.150 nan 0.000 0.444 65 N N -0.181 118.125 118.700 -0.655 0.000 2.171 65 N HA -0.026 4.710 4.740 -0.007 0.000 0.184 65 N C 1.499 176.869 175.510 -0.234 0.000 1.021 65 N CA 1.491 54.307 53.050 -0.389 0.000 0.854 65 N CB -0.322 38.003 38.487 -0.270 0.000 0.994 65 N HN 0.474 nan 8.380 nan 0.000 0.426 66 I N 0.377 120.766 120.570 -0.302 0.000 2.286 66 I HA -0.224 3.942 4.170 -0.007 0.000 0.248 66 I C 2.301 178.294 176.117 -0.205 0.000 1.115 66 I CA 0.950 62.027 61.300 -0.372 0.000 1.392 66 I CB -0.474 37.137 38.000 -0.648 0.000 1.065 66 I HN 0.212 nan 8.210 nan 0.000 0.418 67 A N 0.720 123.492 122.820 -0.079 0.000 1.917 67 A HA -0.262 4.054 4.320 -0.007 0.000 0.219 67 A C 2.387 179.900 177.584 -0.119 0.000 1.182 67 A CA 2.747 54.775 52.037 -0.015 0.000 0.633 67 A CB -1.208 17.776 19.000 -0.028 0.000 0.819 67 A HN 0.420 nan 8.150 nan 0.000 0.448 68 T N -0.741 113.742 114.554 -0.118 0.000 2.746 68 T HA -0.142 4.204 4.350 -0.007 0.000 0.267 68 T C 1.837 176.277 174.700 -0.432 0.000 1.039 68 T CA 1.445 63.476 62.100 -0.116 0.000 1.142 68 T CB -0.248 68.633 68.868 0.022 0.000 0.866 68 T HN 0.723 nan 8.240 nan 0.000 0.444 69 E N 0.814 120.650 120.200 -0.607 0.000 2.118 69 E HA -0.202 4.144 4.350 -0.007 0.000 0.195 69 E C 2.028 178.257 176.600 -0.619 0.000 0.992 69 E CA 0.999 56.870 56.400 -0.881 0.000 0.804 69 E CB 0.055 29.458 29.700 -0.496 0.000 0.741 69 E HN 0.350 nan 8.360 nan 0.000 0.458 70 E N 0.474 120.413 120.200 -0.434 0.000 2.204 70 E HA -0.166 4.180 4.350 -0.007 0.000 0.195 70 E C 2.249 178.732 176.600 -0.195 0.000 0.990 70 E CA 0.511 56.721 56.400 -0.316 0.000 0.821 70 E CB -0.165 29.428 29.700 -0.178 0.000 0.750 70 E HN 0.429 nan 8.360 nan 0.000 0.477 71 L N 0.183 121.272 121.223 -0.224 0.000 2.042 71 L HA -0.146 4.190 4.340 -0.007 0.000 0.210 71 L C 2.454 179.259 176.870 -0.108 0.000 1.076 71 L CA 1.510 56.244 54.840 -0.176 0.000 0.749 71 L CB -0.688 41.254 42.059 -0.196 0.000 0.893 71 L HN 0.188 nan 8.230 nan 0.000 0.432 72 G N -2.027 106.701 108.800 -0.120 0.000 2.484 72 G HA2 -0.180 3.776 3.960 -0.007 0.000 0.218 72 G HA3 -0.180 3.776 3.960 -0.007 0.000 0.218 72 G C 1.282 176.267 174.900 0.141 0.000 1.130 72 G CA 0.311 45.407 45.100 -0.007 0.000 0.784 72 G HN 0.485 nan 8.290 nan 0.000 0.543 73 H N 0.287 119.315 119.070 -0.069 0.000 2.372 73 H HA -0.019 4.533 4.556 -0.007 0.000 0.301 73 H C 2.703 178.007 175.328 -0.041 0.000 1.065 73 H CA 1.013 57.045 56.048 -0.028 0.000 1.364 73 H CB 0.079 29.835 29.762 -0.009 0.000 1.406 73 H HN 0.507 nan 8.280 nan 0.000 0.521 74 I N -0.134 120.469 120.570 0.056 0.000 2.264 74 I HA -0.207 3.959 4.170 -0.007 0.000 0.248 74 I C 2.323 178.433 176.117 -0.013 0.000 1.111 74 I CA 1.701 62.992 61.300 -0.016 0.000 1.382 74 I CB -0.328 37.623 38.000 -0.083 0.000 1.060 74 I HN 0.200 nan 8.210 nan 0.000 0.418 75 E N 1.201 121.397 120.200 -0.007 0.000 2.051 75 E HA -0.259 4.087 4.350 -0.007 0.000 0.192 75 E C 2.227 178.827 176.600 -0.001 0.000 0.991 75 E CA 1.597 57.995 56.400 -0.003 0.000 0.799 75 E CB -0.105 29.594 29.700 -0.001 0.000 0.748 75 E HN 0.532 nan 8.360 nan 0.000 0.449 76 L N 0.379 121.599 121.223 -0.005 0.000 2.056 76 L HA -0.134 4.202 4.340 -0.007 0.000 0.207 76 L C 2.263 179.110 176.870 -0.039 0.000 1.078 76 L CA 1.226 56.047 54.840 -0.031 0.000 0.749 76 L CB -0.270 41.755 42.059 -0.057 0.000 0.901 76 L HN 0.044 nan 8.230 nan 0.000 0.433 77 V N -0.160 119.736 119.914 -0.029 0.000 2.358 77 V HA -0.242 3.874 4.120 -0.007 0.000 0.246 77 V C 2.769 178.849 176.094 -0.024 0.000 1.047 77 V CA 1.469 63.755 62.300 -0.024 0.000 1.035 77 V CB -1.391 30.428 31.823 -0.006 0.000 0.658 77 V HN 0.571 nan 8.190 nan 0.000 0.452 78 A N 0.277 123.088 122.820 -0.014 0.000 1.908 78 A HA -0.154 4.162 4.320 -0.007 0.000 0.218 78 A C 2.435 180.009 177.584 -0.017 0.000 1.181 78 A CA 2.181 54.214 52.037 -0.008 0.000 0.627 78 A CB -0.815 18.187 19.000 0.004 0.000 0.818 78 A HN 0.580 nan 8.150 nan 0.000 0.445 79 A N -1.107 121.703 122.820 -0.017 0.000 1.933 79 A HA -0.079 4.237 4.320 -0.007 0.000 0.218 79 A C 2.290 179.754 177.584 -0.199 0.000 1.175 79 A CA 2.285 54.299 52.037 -0.038 0.000 0.628 79 A CB -1.173 17.827 19.000 -0.000 0.000 0.814 79 A HN 0.447 nan 8.150 nan 0.000 0.444 80 T N 0.292 114.755 114.554 -0.151 0.000 2.737 80 T HA -0.081 4.265 4.350 -0.007 0.000 0.265 80 T C 1.810 176.406 174.700 -0.173 0.000 1.038 80 T CA 1.501 63.497 62.100 -0.173 0.000 1.144 80 T CB -0.396 68.416 68.868 -0.093 0.000 0.866 80 T HN 0.425 nan 8.240 nan 0.000 0.434 81 I N 1.697 122.199 120.570 -0.114 0.000 2.163 81 I HA -0.218 3.948 4.170 -0.007 0.000 0.243 81 I C 2.414 178.439 176.117 -0.154 0.000 1.085 81 I CA 1.034 62.266 61.300 -0.114 0.000 1.347 81 I CB -0.391 37.567 38.000 -0.070 0.000 1.044 81 I HN 0.172 nan 8.210 nan 0.000 0.408 82 N N 0.425 119.056 118.700 -0.116 0.000 2.166 82 N HA -0.131 4.605 4.740 -0.007 0.000 0.186 82 N C 2.009 177.477 175.510 -0.069 0.000 1.019 82 N CA 1.357 54.394 53.050 -0.021 0.000 0.856 82 N CB -0.338 38.248 38.487 0.164 0.000 0.993 82 N HN 0.232 nan 8.380 nan 0.000 0.426 83 S N 1.013 116.421 115.700 -0.487 0.000 2.368 83 S HA 0.022 4.488 4.470 -0.007 0.000 0.225 83 S C 2.052 176.516 174.600 -0.226 0.000 1.030 83 S CA 0.642 58.423 58.200 -0.699 0.000 0.999 83 S CB -0.176 62.510 63.200 -0.856 0.000 0.844 83 S HN 0.263 nan 8.310 nan 0.000 0.459 84 L N 0.664 121.784 121.223 -0.172 0.000 2.291 84 L HA 0.044 4.380 4.340 -0.007 0.000 0.214 84 L C 1.756 178.604 176.870 -0.038 0.000 1.120 84 L CA 0.791 55.578 54.840 -0.088 0.000 0.799 84 L CB -0.317 41.696 42.059 -0.077 0.000 0.925 84 L HN 0.273 nan 8.230 nan 0.000 0.446 85 L N -0.606 120.584 121.223 -0.054 0.000 2.554 85 L HA 0.222 4.558 4.340 -0.007 0.000 0.225 85 L C 1.217 178.127 176.870 0.066 0.000 1.104 85 L CA -0.481 54.349 54.840 -0.017 0.000 0.866 85 L CB -0.116 41.824 42.059 -0.198 0.000 1.047 85 L HN 0.072 nan 8.230 nan 0.000 0.468 86 A N 0.562 123.437 122.820 0.092 0.000 2.454 86 A HA 0.066 4.382 4.320 -0.007 0.000 0.260 86 A C 1.322 178.961 177.584 0.090 0.000 1.106 86 A CA -0.059 52.062 52.037 0.140 0.000 0.780 86 A CB 0.471 19.646 19.000 0.293 0.000 1.044 86 A HN 0.214 nan 8.150 nan 0.000 0.498 87 K N 1.903 122.344 120.400 0.068 0.000 2.031 87 K HA -0.047 4.269 4.320 -0.007 0.000 0.205 87 K C -0.122 176.485 176.600 0.011 0.000 1.049 87 K CA 1.295 57.595 56.287 0.021 0.000 0.939 87 K CB 0.012 32.517 32.500 0.010 0.000 0.717 87 K HN 0.763 nan 8.250 nan 0.000 0.438 88 N N 1.805 120.517 118.700 0.020 0.000 2.696 88 N HA 0.221 4.957 4.740 -0.007 0.000 0.308 88 N C -2.791 172.733 175.510 0.023 0.000 1.915 88 N CA -1.198 51.860 53.050 0.013 0.000 0.906 88 N CB 1.433 39.917 38.487 -0.005 0.000 1.284 88 N HN 0.171 nan 8.380 nan 0.000 0.488 89 P HA 0.013 nan 4.420 nan 0.000 0.262 89 P C 1.117 178.408 177.300 -0.016 0.000 1.182 89 P CA 1.066 64.198 63.100 0.053 0.000 0.761 89 P CB 0.535 32.376 31.700 0.235 0.000 0.795 90 G N 2.303 111.034 108.800 -0.114 0.000 2.245 90 G HA2 -0.304 3.652 3.960 -0.007 0.000 0.264 90 G HA3 -0.304 3.652 3.960 -0.007 0.000 0.264 90 G C 0.250 175.113 174.900 -0.063 0.000 0.985 90 G CA 0.401 45.442 45.100 -0.100 0.000 0.625 90 G HN 0.730 nan 8.290 nan 0.000 0.536 91 K N 0.903 121.286 120.400 -0.029 0.000 2.267 91 K HA 0.399 4.715 4.320 -0.007 0.000 0.282 91 K C 0.375 176.992 176.600 0.029 0.000 1.078 91 K CA -0.331 55.955 56.287 -0.003 0.000 0.903 91 K CB 0.449 32.955 32.500 0.011 0.000 1.111 91 K HN -0.004 nan 8.250 nan 0.000 0.475 92 D N 2.639 123.046 120.400 0.012 0.000 2.277 92 D HA -0.035 4.601 4.640 -0.007 0.000 0.208 92 D C -0.184 176.207 176.300 0.153 0.000 0.962 92 D CA 0.703 54.732 54.000 0.049 0.000 0.865 92 D CB 0.125 40.860 40.800 -0.109 0.000 0.939 92 D HN 0.289 nan 8.370 nan 0.000 0.510 93 L N 0.841 122.129 121.223 0.109 0.000 2.516 93 L HA 0.245 4.581 4.340 -0.007 0.000 0.267 93 L C -1.325 175.623 176.870 0.129 0.000 0.957 93 L CA -0.639 54.246 54.840 0.075 0.000 0.860 93 L CB 1.846 43.882 42.059 -0.038 0.000 1.265 93 L HN -0.120 nan 8.230 nan 0.000 0.403 94 E N 3.253 123.627 120.200 0.290 0.000 2.171 94 E HA 0.626 4.972 4.350 -0.007 0.000 0.271 94 E C -1.225 175.377 176.600 0.003 0.000 0.916 94 E CA -0.752 55.680 56.400 0.053 0.000 0.774 94 E CB 2.022 31.685 29.700 -0.061 0.000 1.128 94 E HN 0.589 nan 8.360 nan 0.000 0.403 95 E N 1.227 121.422 120.200 -0.009 0.000 2.235 95 E HA 0.477 4.823 4.350 -0.007 0.000 0.265 95 E C 0.260 176.863 176.600 0.005 0.000 0.940 95 E CA -0.766 55.637 56.400 0.006 0.000 0.819 95 E CB 1.693 31.426 29.700 0.056 0.000 1.206 95 E HN 0.878 nan 8.360 nan 0.000 0.409 96 G N 0.406 109.218 108.800 0.019 0.000 2.176 96 G HA2 -0.258 3.698 3.960 -0.007 0.000 0.253 96 G HA3 -0.258 3.698 3.960 -0.007 0.000 0.253 96 G C 0.220 175.149 174.900 0.048 0.000 0.979 96 G CA 0.047 45.169 45.100 0.037 0.000 0.641 96 G HN 0.348 nan 8.290 nan 0.000 0.530 97 V N 1.489 121.424 119.914 0.035 0.000 2.521 97 V HA 0.419 4.535 4.120 -0.007 0.000 0.286 97 V C 0.254 176.467 176.094 0.198 0.000 1.034 97 V CA 0.370 62.718 62.300 0.081 0.000 1.045 97 V CB 1.615 33.462 31.823 0.041 0.000 0.974 97 V HN 0.381 nan 8.190 nan 0.000 0.480 98 D N 6.579 127.075 120.400 0.161 0.000 2.440 98 D HA 0.391 5.027 4.640 -0.007 0.000 0.239 98 D C -1.779 174.605 176.300 0.139 0.000 1.084 98 D CA -2.260 51.844 54.000 0.173 0.000 0.843 98 D CB 2.382 43.249 40.800 0.112 0.000 1.097 98 D HN 0.155 nan 8.370 nan 0.000 0.531 99 P HA -0.085 nan 4.420 nan 0.000 0.219 99 P C 0.907 178.246 177.300 0.065 0.000 1.146 99 P CA 1.050 64.210 63.100 0.100 0.000 0.808 99 P CB 0.265 32.022 31.700 0.096 0.000 0.779 100 A N -0.141 122.714 122.820 0.059 0.000 2.172 100 A HA -0.094 4.222 4.320 -0.007 0.000 0.216 100 A C 2.042 179.648 177.584 0.037 0.000 1.154 100 A CA 1.564 53.625 52.037 0.041 0.000 0.701 100 A CB -1.239 17.782 19.000 0.037 0.000 0.789 100 A HN 0.328 nan 8.150 nan 0.000 0.465 101 S N -1.335 114.392 115.700 0.044 0.000 2.631 101 S HA 0.143 4.609 4.470 -0.007 0.000 0.217 101 S C 0.493 175.111 174.600 0.030 0.000 0.958 101 S CA 0.778 59.000 58.200 0.037 0.000 0.920 101 S CB -1.008 62.218 63.200 0.043 0.000 0.776 101 S HN 0.767 nan 8.310 nan 0.000 0.517 102 T N 2.445 117.014 114.554 0.024 0.000 3.886 102 T HA -0.073 4.273 4.350 -0.007 0.000 0.371 102 T C -1.474 173.235 174.700 0.014 0.000 0.760 102 T CA 0.741 62.847 62.100 0.009 0.000 1.966 102 T CB -1.884 66.984 68.868 0.001 0.000 1.793 102 T HN 0.531 nan 8.240 nan 0.000 0.798 103 P HA 0.089 nan 4.420 nan 0.000 0.229 103 P C 1.042 178.386 177.300 0.072 0.000 1.160 103 P CA 0.604 63.737 63.100 0.055 0.000 0.777 103 P CB 0.137 31.866 31.700 0.048 0.000 0.814 104 L N -0.990 120.201 121.223 -0.054 0.000 2.741 104 L HA 0.292 4.628 4.340 -0.007 0.000 0.237 104 L C 2.314 178.906 176.870 -0.464 0.000 1.178 104 L CA 0.011 54.664 54.840 -0.310 0.000 0.973 104 L CB -0.561 41.325 42.059 -0.288 0.000 1.255 104 L HN -0.046 nan 8.230 nan 0.000 0.498 105 G N 1.475 110.165 108.800 -0.184 0.000 2.442 105 G HA2 -0.337 3.619 3.960 -0.007 0.000 0.219 105 G HA3 -0.337 3.619 3.960 -0.007 0.000 0.219 105 G C 1.377 176.151 174.900 -0.211 0.000 1.141 105 G CA 1.002 46.012 45.100 -0.149 0.000 0.763 105 G HN 0.541 nan 8.290 nan 0.000 0.554 106 F N 1.321 121.192 119.950 -0.132 0.000 2.202 106 F HA 0.178 4.701 4.527 -0.007 0.000 0.301 106 F C 2.518 178.196 175.800 -0.204 0.000 1.082 106 F CA 0.725 58.636 58.000 -0.148 0.000 1.313 106 F CB -0.689 38.217 39.000 -0.156 0.000 1.024 106 F HN 0.168 nan 8.300 nan 0.000 0.495 107 A N 0.580 122.592 122.820 -1.347 0.000 2.119 107 A HA -0.096 4.220 4.320 -0.007 0.000 0.217 107 A C 2.300 179.634 177.584 -0.417 0.000 1.153 107 A CA 1.098 52.509 52.037 -1.043 0.000 0.692 107 A CB -0.831 17.304 19.000 -1.441 0.000 0.799 107 A HN 0.513 nan 8.150 nan 0.000 0.458 108 K N -0.310 119.905 120.400 -0.309 0.000 2.152 108 K HA -0.177 4.139 4.320 -0.007 0.000 0.206 108 K C 0.314 176.864 176.600 -0.084 0.000 1.048 108 K CA 1.664 57.863 56.287 -0.147 0.000 0.933 108 K CB -0.015 32.418 32.500 -0.112 0.000 0.721 108 K HN 0.385 nan 8.250 nan 0.000 0.447 109 D N 0.398 120.752 120.400 -0.075 0.000 2.398 109 D HA -0.002 4.634 4.640 -0.007 0.000 0.210 109 D C 0.453 176.757 176.300 0.007 0.000 1.094 109 D CA 0.118 54.105 54.000 -0.021 0.000 0.839 109 D CB 0.505 41.302 40.800 -0.005 0.000 0.963 109 D HN 0.105 nan 8.370 nan 0.000 0.506 110 V N -0.975 118.946 119.914 0.012 0.000 3.264 110 V HA 0.244 4.360 4.120 -0.007 0.000 0.304 110 V C 1.569 177.705 176.094 0.071 0.000 1.086 110 V CA -0.571 61.773 62.300 0.072 0.000 1.090 110 V CB 1.354 33.261 31.823 0.140 0.000 1.112 110 V HN -0.196 nan 8.190 nan 0.000 0.472 111 R N 0.520 121.071 120.500 0.084 0.000 2.073 111 R HA -0.032 4.304 4.340 -0.007 0.000 0.234 111 R C 0.855 177.186 176.300 0.050 0.000 1.134 111 R CA 1.617 57.751 56.100 0.057 0.000 0.952 111 R CB -0.250 30.080 30.300 0.050 0.000 0.850 111 R HN 0.837 nan 8.270 nan 0.000 0.433 112 N N 0.345 119.093 118.700 0.081 0.000 2.817 112 N HA 0.149 4.885 4.740 -0.007 0.000 0.234 112 N C -0.145 175.444 175.510 0.131 0.000 1.066 112 N CA -0.079 52.976 53.050 0.008 0.000 0.926 112 N CB 1.486 39.862 38.487 -0.186 0.000 1.176 112 N HN 0.148 nan 8.380 nan 0.000 0.506 113 A N 2.802 125.688 122.820 0.110 0.000 2.066 113 A HA 0.052 4.368 4.320 -0.007 0.000 0.218 113 A C 2.043 179.730 177.584 0.171 0.000 1.157 113 A CA 1.335 53.479 52.037 0.178 0.000 0.670 113 A CB -0.336 18.712 19.000 0.080 0.000 0.804 113 A HN 0.631 nan 8.150 nan 0.000 0.453 114 A N -0.553 122.299 122.820 0.054 0.000 1.978 114 A HA -0.216 4.100 4.320 -0.007 0.000 0.220 114 A C 1.798 179.407 177.584 0.041 0.000 1.170 114 A CA 1.706 53.761 52.037 0.031 0.000 0.636 114 A CB -1.033 17.953 19.000 -0.023 0.000 0.810 114 A HN 0.752 nan 8.150 nan 0.000 0.448 115 H N -2.600 116.431 119.070 -0.065 0.000 2.426 115 H HA -0.179 4.373 4.556 -0.007 0.000 0.298 115 H C 1.225 176.244 175.328 -0.514 0.000 1.107 115 H CA 1.671 57.528 56.048 -0.317 0.000 1.298 115 H CB -0.110 29.349 29.762 -0.506 0.000 1.377 115 H HN 0.634 nan 8.280 nan 0.000 0.519 116 F N -1.555 118.485 119.950 0.150 0.000 2.717 116 F HA 0.164 4.687 4.527 -0.006 0.000 0.297 116 F C 1.700 177.530 175.800 0.050 0.000 1.113 116 F CA 0.105 58.147 58.000 0.071 0.000 1.319 116 F CB 0.443 39.439 39.000 -0.007 0.000 1.097 116 F HN 0.043 nan 8.300 nan 0.000 0.595 117 I N -0.766 119.910 120.570 0.177 0.000 2.726 117 I HA 0.060 4.226 4.170 -0.007 0.000 0.243 117 I C 2.480 178.661 176.117 0.106 0.000 1.082 117 I CA 0.902 62.280 61.300 0.130 0.000 1.447 117 I CB -0.656 37.406 38.000 0.103 0.000 1.250 117 I HN -0.026 nan 8.210 nan 0.000 0.453 118 A N 0.891 123.766 122.820 0.090 0.000 1.872 118 A HA 0.167 4.483 4.320 -0.007 0.000 0.214 118 A C 1.589 179.221 177.584 0.080 0.000 1.187 118 A CA 1.233 53.320 52.037 0.084 0.000 0.614 118 A CB -1.200 17.854 19.000 0.090 0.000 0.826 118 A HN 0.390 nan 8.150 nan 0.000 0.442 119 G N -1.456 107.384 108.800 0.067 0.000 2.507 119 G HA2 0.427 4.383 3.960 -0.007 0.000 0.271 119 G HA3 0.427 4.383 3.960 -0.007 0.000 0.271 119 G C 0.481 175.399 174.900 0.031 0.000 1.189 119 G CA 0.034 45.160 45.100 0.044 0.000 0.859 119 G HN 0.692 nan 8.290 nan 0.000 0.542 120 G N -0.347 108.473 108.800 0.033 0.000 3.458 120 G HA2 0.550 4.506 3.960 -0.007 0.000 0.256 120 G HA3 0.550 4.506 3.960 -0.007 0.000 0.256 120 G C 0.945 175.836 174.900 -0.014 0.000 0.938 120 G CA 0.822 45.948 45.100 0.043 0.000 1.890 120 G HN 1.926 nan 8.290 nan 0.000 0.639 121 A N 0.667 123.407 122.820 -0.133 0.000 2.519 121 A HA -0.131 4.185 4.320 -0.007 0.000 0.297 121 A C 0.576 178.026 177.584 -0.223 0.000 1.472 121 A CA 1.121 52.962 52.037 -0.327 0.000 0.739 121 A CB -2.087 16.879 19.000 -0.058 0.000 1.096 121 A HN 1.547 nan 8.150 nan 0.000 0.414 122 N N -1.510 117.065 118.700 -0.210 0.000 2.732 122 N HA 0.693 5.429 4.740 -0.007 0.000 0.259 122 N C -0.252 175.190 175.510 -0.113 0.000 1.402 122 N CA -0.225 52.749 53.050 -0.126 0.000 0.829 122 N CB 0.519 38.992 38.487 -0.022 0.000 1.495 122 N HN 1.023 nan 8.380 nan 0.000 0.511 123 S N -0.427 115.238 115.700 -0.058 0.000 2.573 123 S HA 0.424 4.890 4.470 -0.007 0.000 0.277 123 S C -0.122 174.532 174.600 0.090 0.000 1.346 123 S CA -0.431 57.782 58.200 0.021 0.000 1.034 123 S CB -0.217 62.992 63.200 0.016 0.000 0.879 123 S HN 0.512 nan 8.310 nan 0.000 0.528 124 L N 1.154 122.458 121.223 0.134 0.000 2.303 124 L HA 0.506 4.842 4.340 -0.007 0.000 0.256 124 L C -0.683 176.239 176.870 0.086 0.000 1.034 124 L CA -1.358 53.546 54.840 0.107 0.000 0.832 124 L CB 2.130 44.243 42.059 0.090 0.000 1.403 124 L HN 0.514 nan 8.230 nan 0.000 0.419 125 V N 2.292 122.276 119.914 0.118 0.000 2.056 125 V HA 0.299 4.415 4.120 -0.007 0.000 0.267 125 V C 0.042 176.233 176.094 0.162 0.000 1.535 125 V CA 0.053 62.438 62.300 0.141 0.000 1.475 125 V CB -0.811 31.112 31.823 0.167 0.000 1.441 125 V HN 0.699 nan 8.190 nan 0.000 0.500 126 M N 0.605 120.250 119.600 0.074 0.000 2.773 126 M HA 0.885 5.361 4.480 -0.007 0.000 0.270 126 M C -0.048 176.284 176.300 0.053 0.000 1.238 126 M CA -0.575 54.717 55.300 -0.012 0.000 0.832 126 M CB 1.703 34.118 32.600 -0.308 0.000 1.672 126 M HN 0.175 nan 8.290 nan 0.000 0.480 127 G N -0.189 108.640 108.800 0.048 0.000 2.671 127 G HA2 0.643 4.599 3.960 -0.007 0.000 0.275 127 G HA3 0.643 4.599 3.960 -0.007 0.000 0.275 127 G C 0.418 175.327 174.900 0.016 0.000 1.368 127 G CA -0.404 44.735 45.100 0.065 0.000 1.044 127 G HN 1.017 nan 8.290 nan 0.000 0.543 128 A N -0.876 121.962 122.820 0.031 0.000 2.209 128 A HA 0.160 4.476 4.320 -0.007 0.000 0.212 128 A C 1.686 179.268 177.584 -0.003 0.000 1.158 128 A CA 0.972 53.017 52.037 0.014 0.000 0.742 128 A CB -0.192 18.820 19.000 0.020 0.000 0.790 128 A HN 0.333 nan 8.150 nan 0.000 0.472 129 M N -1.539 118.059 119.600 -0.005 0.000 2.404 129 M HA 0.220 4.696 4.480 -0.007 0.000 0.271 129 M C 1.292 177.572 176.300 -0.034 0.000 1.128 129 M CA 0.644 55.938 55.300 -0.010 0.000 0.982 129 M CB -0.339 32.267 32.600 0.010 0.000 1.445 129 M HN 0.677 nan 8.290 nan 0.000 0.495 130 G N 1.732 110.487 108.800 -0.075 0.000 2.159 130 G HA2 -0.206 3.750 3.960 -0.007 0.000 0.256 130 G HA3 -0.206 3.750 3.960 -0.007 0.000 0.256 130 G C 0.014 174.820 174.900 -0.156 0.000 0.977 130 G CA 0.441 45.459 45.100 -0.136 0.000 0.652 130 G HN 0.598 nan 8.290 nan 0.000 0.531 131 E N 1.569 121.728 120.200 -0.067 0.000 2.257 131 E HA 0.285 4.631 4.350 -0.007 0.000 0.278 131 E C -0.246 176.340 176.600 -0.022 0.000 1.049 131 E CA -0.471 55.928 56.400 -0.003 0.000 0.876 131 E CB 0.314 30.051 29.700 0.062 0.000 1.035 131 E HN 0.525 nan 8.360 nan 0.000 0.419 132 H N 2.489 121.593 119.070 0.057 0.000 2.732 132 H HA 0.085 4.637 4.556 -0.006 0.000 0.351 132 H C -0.489 174.903 175.328 0.107 0.000 1.090 132 H CA -0.154 55.948 56.048 0.091 0.000 1.431 132 H CB 0.365 30.160 29.762 0.056 0.000 1.447 132 H HN 0.645 nan 8.280 nan 0.000 0.582 133 W N 3.610 124.986 121.300 0.127 0.000 2.231 133 W HA -0.009 4.647 4.660 -0.006 0.000 0.341 133 W C -0.073 176.387 176.519 -0.099 0.000 1.298 133 W CA 0.440 57.844 57.345 0.099 0.000 1.266 133 W CB 0.296 29.831 29.460 0.125 0.000 1.172 133 W HN 0.533 nan 8.180 nan 0.000 0.568 134 N N 2.863 120.777 118.700 -1.310 0.000 2.262 134 N HA 0.236 4.972 4.740 -0.007 0.000 0.295 134 N C 0.703 175.257 175.510 -1.594 0.000 1.161 134 N CA 0.093 52.459 53.050 -1.140 0.000 0.767 134 N CB 1.835 39.647 38.487 -1.124 0.000 1.499 134 N HN 0.675 nan 8.380 nan 0.000 0.476 135 G N 0.809 109.107 108.800 -0.837 0.000 2.535 135 G HA2 -0.208 3.748 3.960 -0.007 0.000 0.218 135 G HA3 -0.208 3.748 3.960 -0.007 0.000 0.218 135 G C 0.986 175.607 174.900 -0.465 0.000 1.122 135 G CA 0.603 45.364 45.100 -0.566 0.000 0.769 135 G HN 0.671 nan 8.290 nan 0.000 0.549 136 E N -0.189 119.707 120.200 -0.506 0.000 2.511 136 E HA 0.007 4.353 4.350 -0.007 0.000 0.196 136 E C 1.155 177.645 176.600 -0.183 0.000 1.066 136 E CA 0.084 56.304 56.400 -0.300 0.000 0.871 136 E CB -0.239 29.302 29.700 -0.265 0.000 0.863 136 E HN 0.500 nan 8.360 nan 0.000 0.520 137 Y N -0.859 119.183 120.300 -0.430 0.000 2.578 137 Y HA 0.132 4.679 4.550 -0.005 0.000 0.297 137 Y C 0.336 176.177 175.900 -0.098 0.000 1.176 137 Y CA -0.314 57.590 58.100 -0.327 0.000 1.315 137 Y CB -0.212 37.929 38.460 -0.531 0.000 1.031 137 Y HN -0.156 nan 8.280 nan 0.000 0.524 138 V N 0.832 120.774 119.914 0.047 0.000 2.472 138 V HA 0.180 4.296 4.120 -0.007 0.000 0.290 138 V C -0.811 175.307 176.094 0.041 0.000 1.037 138 V CA -0.960 61.386 62.300 0.076 0.000 0.908 138 V CB 1.626 33.458 31.823 0.015 0.000 0.985 138 V HN -0.003 nan 8.190 nan 0.000 0.454 139 F N 3.872 123.710 119.950 -0.187 0.000 2.427 139 F HA 0.599 5.123 4.527 -0.005 0.000 0.348 139 F C 0.097 175.778 175.800 -0.198 0.000 1.125 139 F CA -0.090 57.734 58.000 -0.293 0.000 0.989 139 F CB 1.708 40.271 39.000 -0.730 0.000 1.165 139 F HN 0.435 nan 8.300 nan 0.000 0.442 140 T N 3.638 117.880 114.554 -0.519 0.000 3.135 140 T HA 0.183 4.529 4.350 -0.007 0.000 0.357 140 T C 0.562 175.010 174.700 -0.421 0.000 1.112 140 T CA 0.242 62.161 62.100 -0.302 0.000 1.290 140 T CB 0.080 68.917 68.868 -0.052 0.000 1.018 140 T HN 0.696 nan 8.240 nan 0.000 0.527 141 S N 2.063 117.429 115.700 -0.556 0.000 2.501 141 S HA 0.340 4.806 4.470 -0.007 0.000 0.220 141 S C 2.069 176.550 174.600 -0.198 0.000 0.997 141 S CA 0.883 58.817 58.200 -0.442 0.000 0.919 141 S CB -0.232 62.716 63.200 -0.420 0.000 0.778 141 S HN 1.614 nan 8.310 nan 0.000 0.523 142 G N 1.780 110.494 108.800 -0.142 0.000 2.245 142 G HA2 -0.302 3.654 3.960 -0.007 0.000 0.264 142 G HA3 -0.302 3.654 3.960 -0.007 0.000 0.264 142 G C 0.014 174.838 174.900 -0.127 0.000 0.985 142 G CA 0.271 45.303 45.100 -0.114 0.000 0.625 142 G HN 0.691 nan 8.290 nan 0.000 0.536 143 N N 0.724 119.371 118.700 -0.089 0.000 2.414 143 N HA 0.359 5.095 4.740 -0.007 0.000 0.256 143 N C 1.440 176.913 175.510 -0.061 0.000 1.029 143 N CA -0.252 52.757 53.050 -0.068 0.000 0.948 143 N CB 1.240 39.717 38.487 -0.017 0.000 1.102 143 N HN 0.163 nan 8.380 nan 0.000 0.496 144 L N 6.091 127.240 121.223 -0.123 0.000 2.017 144 L HA -0.059 4.277 4.340 -0.007 0.000 0.208 144 L C 1.902 178.750 176.870 -0.036 0.000 1.073 144 L CA 1.697 56.464 54.840 -0.121 0.000 0.745 144 L CB -0.377 41.562 42.059 -0.200 0.000 0.894 144 L HN 0.685 nan 8.230 nan 0.000 0.432 145 I N -1.268 119.277 120.570 -0.042 0.000 2.252 145 I HA -0.267 3.899 4.170 -0.007 0.000 0.245 145 I C 2.344 178.486 176.117 0.042 0.000 1.102 145 I CA 1.025 62.318 61.300 -0.012 0.000 1.385 145 I CB -0.359 37.624 38.000 -0.029 0.000 1.064 145 I HN 0.322 nan 8.210 nan 0.000 0.414 146 L N 0.863 122.128 121.223 0.070 0.000 2.046 146 L HA -0.251 4.085 4.340 -0.007 0.000 0.208 146 L C 1.928 178.938 176.870 0.233 0.000 1.077 146 L CA 2.049 56.974 54.840 0.143 0.000 0.747 146 L CB -0.754 41.419 42.059 0.190 0.000 0.896 146 L HN 0.174 nan 8.230 nan 0.000 0.432 147 D N -0.600 119.951 120.400 0.251 0.000 2.117 147 D HA -0.180 4.456 4.640 -0.007 0.000 0.197 147 D C 2.334 178.751 176.300 0.195 0.000 0.987 147 D CA 1.549 55.730 54.000 0.301 0.000 0.829 147 D CB -0.216 40.701 40.800 0.194 0.000 0.961 147 D HN 0.358 nan 8.370 nan 0.000 0.460 148 L N 0.075 121.357 121.223 0.097 0.000 2.093 148 L HA -0.138 4.198 4.340 -0.007 0.000 0.208 148 L C 2.357 179.277 176.870 0.084 0.000 1.085 148 L CA 0.358 55.215 54.840 0.029 0.000 0.755 148 L CB -0.297 41.807 42.059 0.074 0.000 0.904 148 L HN 0.081 nan 8.230 nan 0.000 0.435 149 L N -0.567 120.719 121.223 0.104 0.000 2.017 149 L HA -0.287 4.049 4.340 -0.007 0.000 0.208 149 L C 2.710 179.685 176.870 0.175 0.000 1.073 149 L CA 1.902 56.813 54.840 0.118 0.000 0.745 149 L CB -0.929 41.166 42.059 0.059 0.000 0.894 149 L HN 0.312 nan 8.230 nan 0.000 0.432 150 H N -0.313 118.785 119.070 0.046 0.000 2.319 150 H HA -0.193 4.360 4.556 -0.005 0.000 0.297 150 H C 1.749 177.184 175.328 0.178 0.000 1.097 150 H CA 2.196 58.268 56.048 0.040 0.000 1.285 150 H CB 0.048 29.725 29.762 -0.141 0.000 1.368 150 H HN 0.430 nan 8.280 nan 0.000 0.495 151 N N 0.300 119.061 118.700 0.102 0.000 2.188 151 N HA -0.132 4.604 4.740 -0.007 0.000 0.184 151 N C 1.939 177.491 175.510 0.071 0.000 1.018 151 N CA 0.864 53.917 53.050 0.005 0.000 0.858 151 N CB -0.890 37.297 38.487 -0.500 0.000 0.989 151 N HN 0.323 nan 8.380 nan 0.000 0.426 152 F N 1.049 121.012 119.950 0.023 0.000 2.069 152 F HA -0.183 4.340 4.527 -0.007 0.000 0.298 152 F C 2.190 178.033 175.800 0.073 0.000 1.113 152 F CA 1.118 59.199 58.000 0.134 0.000 1.214 152 F CB -0.531 38.554 39.000 0.141 0.000 0.978 152 F HN -0.021 nan 8.300 nan 0.000 0.474 153 F N 0.638 120.630 119.950 0.069 0.000 2.095 153 F HA -0.233 4.289 4.527 -0.007 0.000 0.298 153 F C 2.193 177.884 175.800 -0.182 0.000 1.104 153 F CA 1.838 59.786 58.000 -0.087 0.000 1.232 153 F CB -0.936 38.021 39.000 -0.072 0.000 0.987 153 F HN 0.075 nan 8.300 nan 0.000 0.475 154 L N 0.206 121.158 121.223 -0.452 0.000 2.012 154 L HA -0.229 4.107 4.340 -0.007 0.000 0.210 154 L C 2.492 179.188 176.870 -0.289 0.000 1.073 154 L CA 1.848 56.457 54.840 -0.385 0.000 0.748 154 L CB -0.565 41.401 42.059 -0.155 0.000 0.891 154 L HN 0.205 nan 8.230 nan 0.000 0.431 155 E N -0.408 119.702 120.200 -0.150 0.000 2.077 155 E HA -0.188 4.158 4.350 -0.007 0.000 0.193 155 E C 2.096 178.541 176.600 -0.258 0.000 0.989 155 E CA 1.789 58.135 56.400 -0.090 0.000 0.800 155 E CB -0.293 29.438 29.700 0.051 0.000 0.746 155 E HN 0.608 nan 8.360 nan 0.000 0.452 156 V N -1.126 118.541 119.914 -0.411 0.000 2.719 156 V HA 0.055 4.171 4.120 -0.007 0.000 0.252 156 V C 2.315 178.140 176.094 -0.448 0.000 1.065 156 V CA 1.391 63.456 62.300 -0.391 0.000 1.086 156 V CB -0.724 30.865 31.823 -0.390 0.000 0.700 156 V HN 0.114 nan 8.190 nan 0.000 0.467 157 A N 1.034 123.405 122.820 -0.748 0.000 1.898 157 A HA 0.091 4.407 4.320 -0.007 0.000 0.216 157 A C 2.518 179.665 177.584 -0.729 0.000 1.181 157 A CA 2.260 53.715 52.037 -0.969 0.000 0.620 157 A CB -1.109 16.770 19.000 -1.868 0.000 0.819 157 A HN 0.915 nan 8.150 nan 0.000 0.442 158 A N -0.257 122.269 122.820 -0.491 0.000 1.908 158 A HA -0.211 4.105 4.320 -0.007 0.000 0.218 158 A C 2.269 179.773 177.584 -0.134 0.000 1.181 158 A CA 1.837 53.737 52.037 -0.228 0.000 0.627 158 A CB -0.558 18.400 19.000 -0.070 0.000 0.818 158 A HN 0.556 nan 8.150 nan 0.000 0.445 159 R N -0.809 119.599 120.500 -0.153 0.000 2.091 159 R HA -0.139 4.197 4.340 -0.007 0.000 0.238 159 R C 2.138 178.400 176.300 -0.064 0.000 1.136 159 R CA 2.105 58.145 56.100 -0.101 0.000 0.959 159 R CB -0.661 29.564 30.300 -0.125 0.000 0.856 159 R HN 0.507 nan 8.270 nan 0.000 0.437 160 T N 0.169 114.669 114.554 -0.090 0.000 2.720 160 T HA -0.139 4.207 4.350 -0.007 0.000 0.268 160 T C 1.434 176.195 174.700 0.101 0.000 1.037 160 T CA 1.671 63.761 62.100 -0.016 0.000 1.144 160 T CB -0.390 68.450 68.868 -0.047 0.000 0.864 160 T HN 0.422 nan 8.240 nan 0.000 0.444 161 H N 1.226 120.246 119.070 -0.084 0.000 2.353 161 H HA 0.101 4.653 4.556 -0.007 0.000 0.300 161 H C 2.355 177.686 175.328 0.005 0.000 1.090 161 H CA 0.914 56.948 56.048 -0.022 0.000 1.327 161 H CB -0.186 29.582 29.762 0.011 0.000 1.383 161 H HN 0.307 nan 8.280 nan 0.000 0.508 162 K N 0.155 120.633 120.400 0.129 0.000 2.063 162 K HA -0.107 4.209 4.320 -0.007 0.000 0.208 162 K C 2.247 178.900 176.600 0.089 0.000 1.048 162 K CA 1.103 57.443 56.287 0.088 0.000 0.928 162 K CB -0.229 32.296 32.500 0.042 0.000 0.713 162 K HN 0.175 nan 8.250 nan 0.000 0.442 163 L N 0.464 121.715 121.223 0.047 0.000 2.046 163 L HA -0.207 4.129 4.340 -0.007 0.000 0.208 163 L C 2.531 179.460 176.870 0.099 0.000 1.077 163 L CA 1.371 56.235 54.840 0.039 0.000 0.747 163 L CB -0.339 41.713 42.059 -0.012 0.000 0.896 163 L HN 0.147 nan 8.230 nan 0.000 0.432 164 R N -0.735 119.802 120.500 0.062 0.000 2.073 164 R HA -0.122 4.214 4.340 -0.007 0.000 0.234 164 R C 2.235 178.569 176.300 0.056 0.000 1.134 164 R CA 1.265 57.390 56.100 0.041 0.000 0.952 164 R CB -0.551 29.739 30.300 -0.016 0.000 0.850 164 R HN 0.154 nan 8.270 nan 0.000 0.433 165 V N 0.263 120.215 119.914 0.064 0.000 2.407 165 V HA -0.279 3.837 4.120 -0.007 0.000 0.248 165 V C 1.928 178.074 176.094 0.086 0.000 1.055 165 V CA 1.702 64.038 62.300 0.060 0.000 1.049 165 V CB -0.619 31.241 31.823 0.063 0.000 0.662 165 V HN 0.318 nan 8.190 nan 0.000 0.455 166 Y N 1.489 121.793 120.300 0.007 0.000 2.151 166 Y HA -0.271 4.275 4.550 -0.007 0.000 0.284 166 Y C 2.433 178.335 175.900 0.003 0.000 1.166 166 Y CA 2.154 60.258 58.100 0.008 0.000 1.163 166 Y CB -0.100 38.367 38.460 0.011 0.000 0.974 166 Y HN 0.365 nan 8.280 nan 0.000 0.511 167 E N -0.621 119.674 120.200 0.158 0.000 2.478 167 E HA -0.125 4.221 4.350 -0.007 0.000 0.198 167 E C 1.793 178.386 176.600 -0.012 0.000 1.046 167 E CA 0.742 57.185 56.400 0.072 0.000 0.870 167 E CB -0.073 29.687 29.700 0.101 0.000 0.818 167 E HN 0.628 nan 8.360 nan 0.000 0.527 168 M N -0.014 119.572 119.600 -0.023 0.000 2.534 168 M HA 0.015 4.491 4.480 -0.007 0.000 0.263 168 M C 0.617 176.882 176.300 -0.058 0.000 1.152 168 M CA 0.625 55.907 55.300 -0.030 0.000 1.145 168 M CB 0.636 33.228 32.600 -0.012 0.000 1.333 168 M HN -0.063 nan 8.290 nan 0.000 0.477 169 T N -1.913 112.580 114.554 -0.102 0.000 2.809 169 T HA 0.306 4.652 4.350 -0.007 0.000 0.284 169 T C -0.147 174.440 174.700 -0.187 0.000 0.992 169 T CA -0.904 61.131 62.100 -0.110 0.000 0.957 169 T CB 1.366 70.188 68.868 -0.077 0.000 0.942 169 T HN 0.159 nan 8.240 nan 0.000 0.439 170 D N 1.872 122.186 120.400 -0.142 0.000 2.349 170 D HA 0.021 4.657 4.640 -0.007 0.000 0.214 170 D C -0.217 176.011 176.300 -0.120 0.000 1.063 170 D CA -0.376 53.532 54.000 -0.153 0.000 0.847 170 D CB -0.454 40.283 40.800 -0.105 0.000 0.933 170 D HN 0.517 nan 8.370 nan 0.000 0.513 171 N N 2.086 120.726 118.700 -0.100 0.000 2.468 171 N HA 0.122 4.858 4.740 -0.007 0.000 0.265 171 N C -1.890 173.579 175.510 -0.068 0.000 1.199 171 N CA -0.970 52.036 53.050 -0.073 0.000 0.928 171 N CB 1.043 39.492 38.487 -0.064 0.000 1.059 171 N HN -0.080 nan 8.380 nan 0.000 0.467 172 P HA -0.190 nan 4.420 nan 0.000 0.218 172 P C 1.413 178.704 177.300 -0.015 0.000 1.148 172 P CA 0.552 63.637 63.100 -0.025 0.000 0.822 172 P CB 0.299 31.988 31.700 -0.018 0.000 0.784 173 V N -0.147 119.743 119.914 -0.040 0.000 2.343 173 V HA -0.258 3.858 4.120 -0.007 0.000 0.247 173 V C 2.124 178.200 176.094 -0.031 0.000 1.051 173 V CA 2.432 64.700 62.300 -0.052 0.000 1.036 173 V CB -1.276 30.480 31.823 -0.113 0.000 0.654 173 V HN 0.071 nan 8.190 nan 0.000 0.451 174 A N -0.127 122.673 122.820 -0.033 0.000 1.898 174 A HA -0.183 4.133 4.320 -0.007 0.000 0.216 174 A C 2.281 179.894 177.584 0.048 0.000 1.181 174 A CA 1.734 53.766 52.037 -0.008 0.000 0.620 174 A CB -0.551 18.431 19.000 -0.031 0.000 0.819 174 A HN 0.582 nan 8.150 nan 0.000 0.442 175 R N -0.848 119.671 120.500 0.032 0.000 2.092 175 R HA -0.124 4.212 4.340 -0.007 0.000 0.231 175 R C 2.201 178.642 176.300 0.235 0.000 1.119 175 R CA 1.465 57.651 56.100 0.144 0.000 0.970 175 R CB -0.201 30.128 30.300 0.049 0.000 0.864 175 R HN 0.594 nan 8.270 nan 0.000 0.440 176 E N 0.874 121.172 120.200 0.164 0.000 2.047 176 E HA -0.161 4.185 4.350 -0.007 0.000 0.191 176 E C 1.914 178.652 176.600 0.230 0.000 0.987 176 E CA 1.100 57.637 56.400 0.229 0.000 0.799 176 E CB -0.070 29.723 29.700 0.155 0.000 0.752 176 E HN 0.074 nan 8.360 nan 0.000 0.449 177 M N 0.250 119.921 119.600 0.119 0.000 2.080 177 M HA -0.163 4.313 4.480 -0.007 0.000 0.260 177 M C 2.005 178.369 176.300 0.106 0.000 1.068 177 M CA 1.639 56.984 55.300 0.075 0.000 1.109 177 M CB -0.456 32.153 32.600 0.014 0.000 1.342 177 M HN 0.222 nan 8.290 nan 0.000 0.405 178 I N -0.133 120.520 120.570 0.139 0.000 2.252 178 I HA -0.162 4.004 4.170 -0.007 0.000 0.245 178 I C 2.589 178.777 176.117 0.119 0.000 1.102 178 I CA 1.127 62.507 61.300 0.133 0.000 1.385 178 I CB -1.063 37.068 38.000 0.217 0.000 1.064 178 I HN 0.402 nan 8.210 nan 0.000 0.414 179 G N 0.138 109.063 108.800 0.207 0.000 2.440 179 G HA2 -0.338 3.618 3.960 -0.007 0.000 0.218 179 G HA3 -0.338 3.618 3.960 -0.007 0.000 0.218 179 G C 1.643 176.690 174.900 0.245 0.000 1.154 179 G CA 0.787 46.017 45.100 0.218 0.000 0.767 179 G HN 0.337 nan 8.290 nan 0.000 0.552 180 Y N 1.071 121.399 120.300 0.046 0.000 2.145 180 Y HA 0.029 4.575 4.550 -0.007 0.000 0.286 180 Y C 2.574 178.370 175.900 -0.173 0.000 1.145 180 Y CA 1.284 59.198 58.100 -0.311 0.000 1.148 180 Y CB -0.225 37.896 38.460 -0.565 0.000 0.981 180 Y HN 0.093 nan 8.280 nan 0.000 0.507 181 L N -0.577 120.545 121.223 -0.169 0.000 2.291 181 L HA -0.182 4.154 4.340 -0.007 0.000 0.214 181 L C 2.300 179.067 176.870 -0.171 0.000 1.120 181 L CA 0.625 55.315 54.840 -0.251 0.000 0.799 181 L CB -0.525 41.412 42.059 -0.204 0.000 0.925 181 L HN 0.304 nan 8.230 nan 0.000 0.446 182 L N -0.862 120.297 121.223 -0.107 0.000 2.046 182 L HA -0.207 4.129 4.340 -0.007 0.000 0.208 182 L C 2.515 179.318 176.870 -0.113 0.000 1.077 182 L CA 0.977 55.760 54.840 -0.095 0.000 0.747 182 L CB -0.495 41.517 42.059 -0.079 0.000 0.896 182 L HN 0.061 nan 8.230 nan 0.000 0.432 183 V N -0.570 119.271 119.914 -0.122 0.000 2.307 183 V HA -0.219 3.897 4.120 -0.007 0.000 0.245 183 V C 2.687 178.670 176.094 -0.185 0.000 1.045 183 V CA 1.453 63.697 62.300 -0.094 0.000 1.024 183 V CB -0.612 31.209 31.823 -0.003 0.000 0.651 183 V HN 0.401 nan 8.190 nan 0.000 0.449 184 R N 0.794 121.085 120.500 -0.348 0.000 2.081 184 R HA -0.064 4.272 4.340 -0.007 0.000 0.235 184 R C 2.451 178.423 176.300 -0.546 0.000 1.131 184 R CA 1.513 57.370 56.100 -0.406 0.000 0.960 184 R CB -1.554 28.570 30.300 -0.293 0.000 0.856 184 R HN 0.551 nan 8.270 nan 0.000 0.436 185 G N 0.187 108.792 108.800 -0.325 0.000 2.432 185 G HA2 -0.180 3.776 3.960 -0.007 0.000 0.219 185 G HA3 -0.180 3.776 3.960 -0.007 0.000 0.219 185 G C 1.613 176.414 174.900 -0.164 0.000 1.135 185 G CA 0.867 45.831 45.100 -0.228 0.000 0.767 185 G HN 0.467 nan 8.290 nan 0.000 0.550 186 G N 0.556 109.275 108.800 -0.135 0.000 2.418 186 G HA2 -0.163 3.793 3.960 -0.007 0.000 0.217 186 G HA3 -0.163 3.793 3.960 -0.007 0.000 0.217 186 G C 1.764 176.657 174.900 -0.011 0.000 1.158 186 G CA 1.166 46.234 45.100 -0.054 0.000 0.771 186 G HN 0.310 nan 8.290 nan 0.000 0.545 187 V N 0.568 120.427 119.914 -0.090 0.000 2.295 187 V HA -0.234 3.882 4.120 -0.007 0.000 0.246 187 V C 2.445 178.437 176.094 -0.169 0.000 1.049 187 V CA 2.299 64.524 62.300 -0.125 0.000 1.024 187 V CB -0.881 30.767 31.823 -0.291 0.000 0.648 187 V HN 0.577 nan 8.190 nan 0.000 0.447 188 H N -0.129 118.800 119.070 -0.235 0.000 2.353 188 H HA -0.105 4.448 4.556 -0.006 0.000 0.300 188 H C 2.338 177.532 175.328 -0.222 0.000 1.090 188 H CA 1.080 56.921 56.048 -0.346 0.000 1.327 188 H CB -0.128 29.514 29.762 -0.201 0.000 1.383 188 H HN 0.479 nan 8.280 nan 0.000 0.508 189 A N 1.345 124.210 122.820 0.075 0.000 1.902 189 A HA -0.135 4.181 4.320 -0.007 0.000 0.217 189 A C 2.578 180.319 177.584 0.262 0.000 1.181 189 A CA 1.376 53.469 52.037 0.094 0.000 0.623 189 A CB -0.909 18.008 19.000 -0.139 0.000 0.818 189 A HN 0.470 nan 8.150 nan 0.000 0.443 190 A N -0.138 122.820 122.820 0.230 0.000 1.902 190 A HA 0.136 4.452 4.320 -0.007 0.000 0.217 190 A C 2.502 180.328 177.584 0.404 0.000 1.181 190 A CA 2.178 54.425 52.037 0.351 0.000 0.623 190 A CB -0.990 18.261 19.000 0.419 0.000 0.818 190 A HN 1.042 nan 8.150 nan 0.000 0.443 191 A N -1.292 121.702 122.820 0.290 0.000 1.873 191 A HA -0.037 4.279 4.320 -0.007 0.000 0.215 191 A C 2.073 179.753 177.584 0.160 0.000 1.186 191 A CA 1.562 53.720 52.037 0.201 0.000 0.616 191 A CB -0.798 18.056 19.000 -0.243 0.000 0.823 191 A HN 0.547 nan 8.150 nan 0.000 0.442 192 Y N 0.318 120.750 120.300 0.219 0.000 2.293 192 Y HA -0.024 4.523 4.550 -0.006 0.000 0.291 192 Y C 2.741 178.795 175.900 0.257 0.000 1.137 192 Y CA 0.326 58.563 58.100 0.227 0.000 1.202 192 Y CB -1.255 37.344 38.460 0.232 0.000 0.990 192 Y HN 0.300 nan 8.280 nan 0.000 0.537 193 G N -0.109 108.976 108.800 0.475 0.000 2.418 193 G HA2 -0.237 3.719 3.960 -0.007 0.000 0.217 193 G HA3 -0.237 3.719 3.960 -0.007 0.000 0.217 193 G C 1.736 176.725 174.900 0.149 0.000 1.158 193 G CA 0.801 46.029 45.100 0.213 0.000 0.771 193 G HN 0.313 nan 8.290 nan 0.000 0.545 194 K N 0.537 121.061 120.400 0.207 0.000 2.097 194 K HA 0.073 4.389 4.320 -0.007 0.000 0.206 194 K C 2.939 179.653 176.600 0.189 0.000 1.049 194 K CA 0.900 57.285 56.287 0.163 0.000 0.933 194 K CB -0.193 32.408 32.500 0.168 0.000 0.717 194 K HN 0.267 nan 8.250 nan 0.000 0.442 195 A N 1.431 124.407 122.820 0.260 0.000 1.877 195 A HA -0.153 4.163 4.320 -0.007 0.000 0.216 195 A C 2.122 179.867 177.584 0.267 0.000 1.186 195 A CA 1.317 53.569 52.037 0.359 0.000 0.620 195 A CB -0.680 18.593 19.000 0.454 0.000 0.822 195 A HN 0.161 nan 8.150 nan 0.000 0.443 196 L N -0.900 120.422 121.223 0.166 0.000 2.083 196 L HA -0.209 4.127 4.340 -0.007 0.000 0.209 196 L C 2.647 179.543 176.870 0.043 0.000 1.083 196 L CA 1.779 56.656 54.840 0.062 0.000 0.752 196 L CB -0.460 41.584 42.059 -0.024 0.000 0.899 196 L HN 0.578 nan 8.230 nan 0.000 0.433 197 E N -0.357 119.873 120.200 0.050 0.000 2.085 197 E HA -0.276 4.070 4.350 -0.007 0.000 0.194 197 E C 2.337 178.976 176.600 0.065 0.000 0.994 197 E CA 1.523 57.946 56.400 0.040 0.000 0.801 197 E CB 0.012 29.732 29.700 0.033 0.000 0.743 197 E HN 0.361 nan 8.360 nan 0.000 0.453 198 S N -0.179 115.592 115.700 0.117 0.000 2.383 198 S HA -0.092 4.374 4.470 -0.007 0.000 0.227 198 S C 1.932 176.608 174.600 0.126 0.000 1.026 198 S CA 0.853 59.141 58.200 0.146 0.000 0.981 198 S CB -0.141 63.200 63.200 0.235 0.000 0.818 198 S HN 0.318 nan 8.310 nan 0.000 0.472 199 L N 0.757 122.036 121.223 0.093 0.000 2.375 199 L HA 0.129 4.465 4.340 -0.007 0.000 0.215 199 L C 2.527 179.397 176.870 -0.000 0.000 1.108 199 L CA 1.332 56.178 54.840 0.009 0.000 0.830 199 L CB -0.184 41.818 42.059 -0.094 0.000 0.959 199 L HN 0.596 nan 8.230 nan 0.000 0.457 200 T N -6.182 108.377 114.554 0.008 0.000 2.966 200 T HA 0.262 4.608 4.350 -0.007 0.000 0.254 200 T C 1.455 176.156 174.700 0.001 0.000 0.961 200 T CA 0.573 62.670 62.100 -0.004 0.000 0.915 200 T CB 0.994 69.853 68.868 -0.016 0.000 1.186 200 T HN 0.258 nan 8.240 nan 0.000 0.505 201 G N 1.242 110.047 108.800 0.009 0.000 2.179 201 G HA2 -0.234 3.722 3.960 -0.007 0.000 0.260 201 G HA3 -0.234 3.722 3.960 -0.007 0.000 0.260 201 G C 0.074 174.972 174.900 -0.003 0.000 0.977 201 G CA 0.132 45.236 45.100 0.007 0.000 0.641 201 G HN 0.826 nan 8.290 nan 0.000 0.533 202 V N 1.062 120.967 119.914 -0.015 0.000 2.498 202 V HA 0.318 4.434 4.120 -0.007 0.000 0.279 202 V C 0.780 176.852 176.094 -0.037 0.000 1.048 202 V CA -0.215 62.068 62.300 -0.029 0.000 0.967 202 V CB 1.544 33.341 31.823 -0.044 0.000 0.988 202 V HN 0.388 nan 8.190 nan 0.000 0.473 203 E N 4.972 125.155 120.200 -0.029 0.000 2.148 203 E HA 0.101 4.447 4.350 -0.007 0.000 0.308 203 E C 0.786 177.363 176.600 -0.038 0.000 1.278 203 E CA -0.320 56.068 56.400 -0.021 0.000 1.368 203 E CB 0.246 29.944 29.700 -0.004 0.000 1.229 203 E HN 0.575 nan 8.360 nan 0.000 0.494 204 M N 0.284 119.825 119.600 -0.098 0.000 2.149 204 M HA -0.147 4.329 4.480 -0.007 0.000 0.261 204 M C 2.369 178.636 176.300 -0.056 0.000 1.064 204 M CA 1.731 56.901 55.300 -0.218 0.000 1.102 204 M CB -1.455 30.831 32.600 -0.523 0.000 1.369 204 M HN 0.353 nan 8.290 nan 0.000 0.408 205 T N -2.024 112.557 114.554 0.046 0.000 2.929 205 T HA -0.157 4.189 4.350 -0.007 0.000 0.271 205 T C 1.724 176.498 174.700 0.123 0.000 1.085 205 T CA 1.260 63.450 62.100 0.151 0.000 1.125 205 T CB -0.367 68.579 68.868 0.129 0.000 0.874 205 T HN 0.444 nan 8.240 nan 0.000 0.494 206 K N 0.337 120.781 120.400 0.073 0.000 2.365 206 K HA 0.150 4.466 4.320 -0.007 0.000 0.199 206 K C 2.188 178.835 176.600 0.079 0.000 1.045 206 K CA 0.506 56.829 56.287 0.061 0.000 0.962 206 K CB -0.292 32.228 32.500 0.034 0.000 0.759 206 K HN 0.387 nan 8.250 nan 0.000 0.469 207 M N 0.948 120.618 119.600 0.117 0.000 2.476 207 M HA 0.034 4.510 4.480 -0.007 0.000 0.262 207 M C -0.127 176.265 176.300 0.154 0.000 1.079 207 M CA 0.563 55.950 55.300 0.145 0.000 1.104 207 M CB 0.246 32.980 32.600 0.223 0.000 1.409 207 M HN 0.058 nan 8.290 nan 0.000 0.467 208 L N 1.788 123.112 121.223 0.168 0.000 2.436 208 L HA 0.266 4.602 4.340 -0.007 0.000 0.265 208 L C -1.968 174.940 176.870 0.064 0.000 1.168 208 L CA -1.937 52.973 54.840 0.116 0.000 0.815 208 L CB -0.066 42.072 42.059 0.132 0.000 1.109 208 L HN 0.017 nan 8.230 nan 0.000 0.462 209 P HA 0.375 nan 4.420 nan 0.000 0.279 209 P C -1.022 176.281 177.300 0.005 0.000 1.252 209 P CA -0.311 62.795 63.100 0.009 0.000 0.811 209 P CB 1.505 33.198 31.700 -0.011 0.000 1.035 210 I N 2.183 122.737 120.570 -0.026 0.000 2.466 210 I HA 0.318 4.484 4.170 -0.007 0.000 0.289 210 I C -2.198 173.881 176.117 -0.064 0.000 1.026 210 I CA -2.849 58.431 61.300 -0.033 0.000 1.078 210 I CB 1.996 39.975 38.000 -0.035 0.000 1.249 210 I HN 0.161 nan 8.210 nan 0.000 0.429 211 P HA -0.058 nan 4.420 nan 0.000 0.272 211 P C -0.579 176.711 177.300 -0.018 0.000 1.243 211 P CA -0.437 62.648 63.100 -0.025 0.000 0.803 211 P CB 0.473 32.159 31.700 -0.023 0.000 0.974 212 K N 1.307 121.703 120.400 -0.007 0.000 2.278 212 K HA 0.368 4.684 4.320 -0.007 0.000 0.237 212 K C -0.716 175.877 176.600 -0.011 0.000 1.229 212 K CA 0.135 56.419 56.287 -0.004 0.000 1.155 212 K CB -1.659 30.844 32.500 0.004 0.000 1.590 212 K HN 0.371 nan 8.250 nan 0.000 0.290 213 I N 0.560 121.118 120.570 -0.020 0.000 2.692 213 I HA 0.270 4.436 4.170 -0.007 0.000 0.293 213 I C -1.376 174.719 176.117 -0.037 0.000 1.200 213 I CA -0.795 60.489 61.300 -0.027 0.000 1.036 213 I CB 1.651 39.632 38.000 -0.032 0.000 1.258 213 I HN 0.262 nan 8.210 nan 0.000 0.421 214 D N 5.042 125.418 120.400 -0.039 0.000 2.302 214 D HA 0.143 4.779 4.640 -0.007 0.000 0.248 214 D C 0.747 177.007 176.300 -0.066 0.000 1.094 214 D CA 0.066 54.038 54.000 -0.047 0.000 0.897 214 D CB 1.309 42.084 40.800 -0.042 0.000 1.200 214 D HN 0.503 nan 8.370 nan 0.000 0.429 215 N N 1.016 119.672 118.700 -0.073 0.000 2.272 215 N HA -0.184 4.552 4.740 -0.007 0.000 0.185 215 N C 1.661 177.118 175.510 -0.089 0.000 1.014 215 N CA 0.993 53.990 53.050 -0.088 0.000 0.870 215 N CB -0.194 38.246 38.487 -0.078 0.000 0.975 215 N HN 0.490 nan 8.380 nan 0.000 0.433 216 S N -0.009 115.642 115.700 -0.082 0.000 2.469 216 S HA -0.026 4.440 4.470 -0.007 0.000 0.238 216 S C 1.462 176.024 174.600 -0.064 0.000 0.998 216 S CA 0.692 58.847 58.200 -0.075 0.000 0.957 216 S CB 0.002 63.159 63.200 -0.070 0.000 0.764 216 S HN 0.072 nan 8.310 nan 0.000 0.514 217 K N 0.823 121.184 120.400 -0.066 0.000 2.486 217 K HA 0.263 4.579 4.320 -0.007 0.000 0.194 217 K C 0.080 176.637 176.600 -0.072 0.000 1.033 217 K CA 0.123 56.377 56.287 -0.056 0.000 1.004 217 K CB -0.125 32.347 32.500 -0.047 0.000 0.798 217 K HN 0.436 nan 8.250 nan 0.000 0.495 218 I N 2.682 123.181 120.570 -0.118 0.000 2.330 218 I HA 0.146 4.312 4.170 -0.007 0.000 0.286 218 I C -1.755 174.310 176.117 -0.086 0.000 1.025 218 I CA -2.720 58.466 61.300 -0.190 0.000 1.197 218 I CB 1.133 38.903 38.000 -0.384 0.000 1.358 218 I HN -0.269 nan 8.210 nan 0.000 0.467 219 P HA -0.147 nan 4.420 nan 0.000 0.216 219 P C 1.143 178.432 177.300 -0.019 0.000 1.150 219 P CA 1.415 64.514 63.100 -0.002 0.000 0.837 219 P CB 0.531 32.251 31.700 0.033 0.000 0.786 220 E N -0.404 119.815 120.200 0.031 0.000 2.106 220 E HA -0.098 4.248 4.350 -0.007 0.000 0.192 220 E C 2.147 178.767 176.600 0.032 0.000 0.984 220 E CA 1.425 57.837 56.400 0.020 0.000 0.806 220 E CB -1.123 28.680 29.700 0.172 0.000 0.750 220 E HN 0.149 nan 8.360 nan 0.000 0.458 221 A N 1.294 124.160 122.820 0.077 0.000 1.898 221 A HA -0.202 4.114 4.320 -0.007 0.000 0.216 221 A C 2.075 179.685 177.584 0.044 0.000 1.181 221 A CA 1.439 53.549 52.037 0.123 0.000 0.620 221 A CB -0.380 18.627 19.000 0.011 0.000 0.819 221 A HN 0.026 nan 8.150 nan 0.000 0.442 222 K N 0.426 120.805 120.400 -0.035 0.000 2.063 222 K HA -0.207 4.109 4.320 -0.007 0.000 0.208 222 K C 2.089 178.636 176.600 -0.089 0.000 1.048 222 K CA 1.989 58.238 56.287 -0.064 0.000 0.928 222 K CB -0.315 32.145 32.500 -0.066 0.000 0.713 222 K HN 0.523 nan 8.250 nan 0.000 0.442 223 K N -0.363 119.944 120.400 -0.154 0.000 2.032 223 K HA -0.192 4.124 4.320 -0.007 0.000 0.209 223 K C 2.141 178.579 176.600 -0.270 0.000 1.048 223 K CA 1.645 57.782 56.287 -0.250 0.000 0.927 223 K CB -0.244 32.031 32.500 -0.375 0.000 0.712 223 K HN 0.102 nan 8.250 nan 0.000 0.441 224 Y N 0.677 120.962 120.300 -0.025 0.000 2.224 224 Y HA -0.133 4.413 4.550 -0.006 0.000 0.289 224 Y C 2.307 178.156 175.900 -0.085 0.000 1.146 224 Y CA 1.252 59.319 58.100 -0.054 0.000 1.182 224 Y CB -0.324 38.296 38.460 0.266 0.000 0.983 224 Y HN 0.067 nan 8.280 nan 0.000 0.524 225 M N -0.579 119.090 119.600 0.115 0.000 2.175 225 M HA -0.194 4.282 4.480 -0.007 0.000 0.264 225 M C 1.339 177.695 176.300 0.093 0.000 1.063 225 M CA 1.494 56.858 55.300 0.108 0.000 1.119 225 M CB -0.320 32.177 32.600 -0.172 0.000 1.377 225 M HN 0.101 nan 8.290 nan 0.000 0.415 226 D N 0.768 121.154 120.400 -0.023 0.000 2.218 226 D HA -0.069 4.567 4.640 -0.007 0.000 0.204 226 D C 1.843 178.103 176.300 -0.066 0.000 0.976 226 D CA 1.102 55.081 54.000 -0.035 0.000 0.853 226 D CB -0.151 40.606 40.800 -0.072 0.000 0.939 226 D HN 0.373 nan 8.370 nan 0.000 0.481 227 L N -0.772 120.339 121.223 -0.187 0.000 2.599 227 L HA 0.149 4.485 4.340 -0.007 0.000 0.230 227 L C 1.510 178.262 176.870 -0.197 0.000 1.141 227 L CA 0.449 55.096 54.840 -0.322 0.000 0.877 227 L CB -0.048 41.548 42.059 -0.770 0.000 1.009 227 L HN 0.120 nan 8.230 nan 0.000 0.447 228 G N -1.122 107.675 108.800 -0.005 0.000 2.157 228 G HA2 -0.293 3.663 3.960 -0.007 0.000 0.239 228 G HA3 -0.293 3.663 3.960 -0.007 0.000 0.239 228 G C 0.543 175.572 174.900 0.216 0.000 0.982 228 G CA -0.077 45.068 45.100 0.075 0.000 0.650 228 G HN 0.165 nan 8.290 nan 0.000 0.527 229 F N 1.623 121.705 119.950 0.221 0.000 2.365 229 F HA 0.050 4.574 4.527 -0.006 0.000 0.300 229 F C 2.601 178.480 175.800 0.132 0.000 1.090 229 F CA 1.073 59.190 58.000 0.194 0.000 1.408 229 F CB -0.761 38.405 39.000 0.277 0.000 1.060 229 F HN 0.641 nan 8.300 nan 0.000 0.534 230 H N -0.066 119.148 119.070 0.241 0.000 2.521 230 H HA 0.023 4.574 4.556 -0.007 0.000 0.286 230 H C 1.602 177.067 175.328 0.228 0.000 1.034 230 H CA 0.824 56.973 56.048 0.170 0.000 1.278 230 H CB -0.651 29.185 29.762 0.123 0.000 1.386 230 H HN 0.261 nan 8.280 nan 0.000 0.567 231 R N 0.381 120.764 120.500 -0.195 0.000 2.246 231 R HA 0.067 4.403 4.340 -0.007 0.000 0.199 231 R C -0.154 176.285 176.300 0.232 0.000 0.984 231 R CA 0.012 56.092 56.100 -0.034 0.000 1.015 231 R CB 0.201 30.384 30.300 -0.195 0.000 0.930 231 R HN 0.175 nan 8.270 nan 0.000 0.475 232 N N 1.373 120.111 118.700 0.063 0.000 2.422 232 N HA 0.131 4.867 4.740 -0.007 0.000 0.266 232 N C -1.258 174.014 175.510 -0.397 0.000 1.007 232 N CA -0.322 52.601 53.050 -0.211 0.000 0.941 232 N CB 1.673 39.818 38.487 -0.572 0.000 1.115 232 N HN -0.051 nan 8.380 nan 0.000 0.492 233 L N 4.187 125.147 121.223 -0.439 0.000 2.301 233 L HA 0.389 4.725 4.340 -0.007 0.000 0.278 233 L C -1.233 175.386 176.870 -0.418 0.000 1.022 233 L CA -0.642 53.833 54.840 -0.608 0.000 0.854 233 L CB -0.110 41.322 42.059 -1.045 0.000 1.226 233 L HN 0.395 nan 8.230 nan 0.000 0.429 234 Y N 3.514 123.707 120.300 -0.179 0.000 2.359 234 Y HA 0.289 4.835 4.550 -0.007 0.000 0.330 234 Y C 0.807 176.548 175.900 -0.265 0.000 1.143 234 Y CA -0.167 57.749 58.100 -0.308 0.000 1.318 234 Y CB 0.542 38.622 38.460 -0.633 0.000 1.234 234 Y HN 0.466 nan 8.280 nan 0.000 0.522 235 R N 4.110 124.556 120.500 -0.090 0.000 2.308 235 R HA 0.213 4.549 4.340 -0.007 0.000 0.325 235 R C -1.262 175.023 176.300 -0.026 0.000 1.161 235 R CA -0.326 55.771 56.100 -0.005 0.000 1.022 235 R CB -0.386 29.921 30.300 0.011 0.000 1.091 235 R HN 0.627 nan 8.270 nan 0.000 0.497 236 F N 2.432 122.427 119.950 0.076 0.000 2.666 236 F HA 0.154 4.677 4.527 -0.006 0.000 0.362 236 F C 0.530 176.383 175.800 0.089 0.000 1.190 236 F CA 0.291 58.331 58.000 0.068 0.000 1.328 236 F CB 0.378 39.406 39.000 0.047 0.000 1.682 236 F HN 0.299 nan 8.300 nan 0.000 0.623 237 S N 0.295 116.101 115.700 0.177 0.000 2.535 237 S HA 0.396 4.862 4.470 -0.007 0.000 0.272 237 S C -2.020 172.600 174.600 0.033 0.000 1.149 237 S CA -1.154 57.117 58.200 0.118 0.000 0.888 237 S CB 1.467 64.751 63.200 0.140 0.000 1.110 237 S HN -0.009 nan 8.310 nan 0.000 0.463 238 P HA 0.039 nan 4.420 nan 0.000 0.215 238 P C 0.523 177.800 177.300 -0.038 0.000 1.157 238 P CA 1.265 64.355 63.100 -0.017 0.000 0.868 238 P CB 0.223 31.910 31.700 -0.021 0.000 0.788 239 E N -2.435 117.720 120.200 -0.074 0.000 2.633 239 E HA 0.125 4.471 4.350 -0.007 0.000 0.222 239 E C -0.103 176.406 176.600 -0.153 0.000 0.899 239 E CA 0.150 56.495 56.400 -0.092 0.000 1.292 239 E CB 0.469 30.119 29.700 -0.083 0.000 1.257 239 E HN 0.302 nan 8.360 nan 0.000 0.626 240 D N 0.269 120.511 120.400 -0.263 0.000 2.437 240 D HA 0.211 4.847 4.640 -0.007 0.000 0.259 240 D C -0.158 175.882 176.300 -0.434 0.000 1.118 240 D CA -0.532 53.151 54.000 -0.528 0.000 1.017 240 D CB 0.800 41.003 40.800 -0.996 0.000 1.120 240 D HN -0.103 nan 8.370 nan 0.000 0.541 241 Y N -0.700 119.576 120.300 -0.041 0.000 3.305 241 Y HA -0.216 4.329 4.550 -0.007 0.000 0.209 241 Y C 1.249 177.122 175.900 -0.046 0.000 1.354 241 Y CA 0.006 58.068 58.100 -0.064 0.000 1.392 241 Y CB -2.410 35.989 38.460 -0.101 0.000 1.446 241 Y HN 0.312 nan 8.280 nan 0.000 0.553 242 R N 0.034 120.551 120.500 0.027 0.000 2.310 242 R HA 0.033 4.369 4.340 -0.007 0.000 0.202 242 R C 0.269 176.581 176.300 0.021 0.000 0.933 242 R CA 0.636 56.744 56.100 0.015 0.000 1.054 242 R CB 0.221 30.513 30.300 -0.014 0.000 0.985 242 R HN 0.314 nan 8.270 nan 0.000 0.489 243 D N 0.371 120.790 120.400 0.030 0.000 2.463 243 D HA 0.070 4.706 4.640 -0.007 0.000 0.224 243 D C 1.351 177.655 176.300 0.006 0.000 1.174 243 D CA 0.035 54.043 54.000 0.014 0.000 0.829 243 D CB 0.436 41.242 40.800 0.009 0.000 0.993 243 D HN 0.143 nan 8.370 nan 0.000 0.497 244 L N 0.303 121.539 121.223 0.022 0.000 2.131 244 L HA -0.067 4.269 4.340 -0.007 0.000 0.210 244 L C 2.392 179.308 176.870 0.076 0.000 1.092 244 L CA 1.365 56.221 54.840 0.026 0.000 0.759 244 L CB -0.344 41.725 42.059 0.017 0.000 0.903 244 L HN 0.123 nan 8.230 nan 0.000 0.435 245 G N -0.404 108.438 108.800 0.070 0.000 2.679 245 G HA2 -0.082 3.874 3.960 -0.007 0.000 0.212 245 G HA3 -0.082 3.874 3.960 -0.007 0.000 0.212 245 G C 1.540 176.456 174.900 0.027 0.000 1.137 245 G CA 0.046 45.189 45.100 0.072 0.000 0.787 245 G HN 0.259 nan 8.290 nan 0.000 0.534 246 L N -0.585 120.641 121.223 0.005 0.000 2.217 246 L HA 0.154 4.490 4.340 -0.007 0.000 0.211 246 L C 2.425 179.279 176.870 -0.026 0.000 1.107 246 L CA 0.632 55.459 54.840 -0.022 0.000 0.783 246 L CB -0.127 41.904 42.059 -0.046 0.000 0.919 246 L HN 0.244 nan 8.230 nan 0.000 0.442 247 I N -2.613 117.955 120.570 -0.004 0.000 3.194 247 I HA -0.090 4.076 4.170 -0.007 0.000 0.271 247 I C 0.998 177.189 176.117 0.123 0.000 1.150 247 I CA 0.093 61.415 61.300 0.038 0.000 1.440 247 I CB 0.196 38.203 38.000 0.011 0.000 1.276 247 I HN 0.245 nan 8.210 nan 0.000 0.457 248 W N 6.305 127.570 121.300 -0.058 0.000 2.081 248 W HA 0.251 4.907 4.660 -0.006 0.000 0.433 248 W C -0.263 176.228 176.519 -0.047 0.000 0.876 248 W CA -0.012 57.301 57.345 -0.053 0.000 1.631 248 W CB 0.042 29.461 29.460 -0.070 0.000 1.757 248 W HN 0.112 nan 8.180 nan 0.000 0.298 249 K N 3.418 123.595 120.400 -0.372 0.000 2.578 249 K HA 0.733 5.049 4.320 -0.007 0.000 0.287 249 K C 0.162 176.555 176.600 -0.345 0.000 1.010 249 K CA -0.333 55.754 56.287 -0.334 0.000 0.889 249 K CB 1.140 33.550 32.500 -0.149 0.000 1.514 249 K HN 0.377 nan 8.250 nan 0.000 0.424 250 G N 0.073 108.717 108.800 -0.259 0.000 2.593 250 G HA2 0.070 4.026 3.960 -0.007 0.000 0.237 250 G HA3 0.070 4.026 3.960 -0.007 0.000 0.237 250 G C -0.301 174.452 174.900 -0.245 0.000 1.312 250 G CA -0.312 44.667 45.100 -0.202 0.000 0.896 250 G HN 1.186 nan 8.290 nan 0.000 0.574 251 A N -0.393 122.325 122.820 -0.169 0.000 2.388 251 A HA 0.705 5.021 4.320 -0.007 0.000 0.257 251 A C 0.946 178.441 177.584 -0.149 0.000 1.095 251 A CA 1.328 53.287 52.037 -0.130 0.000 0.791 251 A CB 0.773 19.733 19.000 -0.066 0.000 1.029 251 A HN 2.303 nan 8.150 nan 0.000 0.489 252 S N 2.319 117.957 115.700 -0.103 0.000 2.549 252 S HA 0.327 4.793 4.470 -0.007 0.000 0.279 252 S C -1.491 173.133 174.600 0.041 0.000 1.321 252 S CA -1.152 57.039 58.200 -0.015 0.000 1.054 252 S CB 0.440 63.702 63.200 0.104 0.000 0.899 252 S HN 0.472 nan 8.310 nan 0.000 0.497 253 P HA -0.033 nan 4.420 nan 0.000 0.222 253 P C 0.997 178.330 177.300 0.056 0.000 1.147 253 P CA 0.694 63.835 63.100 0.069 0.000 0.790 253 P CB 0.160 31.919 31.700 0.097 0.000 0.780 254 E N 0.304 120.548 120.200 0.073 0.000 2.046 254 E HA -0.131 4.215 4.350 -0.007 0.000 0.190 254 E C 0.842 177.441 176.600 -0.002 0.000 0.982 254 E CA 1.583 57.988 56.400 0.008 0.000 0.800 254 E CB -0.401 29.254 29.700 -0.075 0.000 0.756 254 E HN 0.489 nan 8.360 nan 0.000 0.449 255 D N -3.060 117.367 120.400 0.045 0.000 2.523 255 D HA 0.150 4.786 4.640 -0.007 0.000 0.269 255 D C 1.127 177.450 176.300 0.038 0.000 1.374 255 D CA 0.542 54.564 54.000 0.036 0.000 0.820 255 D CB 0.039 40.871 40.800 0.054 0.000 1.211 255 D HN 0.159 nan 8.370 nan 0.000 0.502 256 G N 0.708 109.527 108.800 0.031 0.000 2.184 256 G HA2 -0.301 3.655 3.960 -0.007 0.000 0.264 256 G HA3 -0.301 3.655 3.960 -0.007 0.000 0.264 256 G C 0.591 175.487 174.900 -0.008 0.000 0.975 256 G CA 0.871 45.974 45.100 0.006 0.000 0.642 256 G HN 0.937 nan 8.290 nan 0.000 0.536 257 T N -1.360 113.201 114.554 0.011 0.000 2.868 257 T HA 0.543 4.889 4.350 -0.007 0.000 0.292 257 T C 0.232 174.887 174.700 -0.074 0.000 1.028 257 T CA 0.266 62.356 62.100 -0.016 0.000 1.059 257 T CB 2.034 70.909 68.868 0.012 0.000 0.991 257 T HN 0.465 nan 8.240 nan 0.000 0.531 258 E N 1.131 121.275 120.200 -0.093 0.000 2.324 258 E HA 0.329 4.675 4.350 -0.007 0.000 0.271 258 E C 0.182 176.664 176.600 -0.197 0.000 1.028 258 E CA -0.619 55.694 56.400 -0.146 0.000 0.890 258 E CB 0.224 29.856 29.700 -0.113 0.000 1.004 258 E HN 0.718 nan 8.360 nan 0.000 0.431 259 V N 2.891 122.600 119.914 -0.340 0.000 2.953 259 V HA 0.694 4.810 4.120 -0.007 0.000 0.304 259 V C 0.099 176.011 176.094 -0.303 0.000 1.073 259 V CA -0.275 61.768 62.300 -0.429 0.000 1.064 259 V CB 1.202 32.358 31.823 -1.111 0.000 1.047 259 V HN 0.593 nan 8.190 nan 0.000 0.478 260 V N 0.661 120.555 119.914 -0.033 0.000 2.971 260 V HA 0.771 4.887 4.120 -0.007 0.000 0.309 260 V C -0.413 175.830 176.094 0.248 0.000 1.130 260 V CA -0.746 61.590 62.300 0.061 0.000 0.964 260 V CB 1.518 33.342 31.823 0.002 0.000 1.029 260 V HN 0.868 nan 8.190 nan 0.000 0.427 261 V N 3.879 123.894 119.914 0.169 0.000 2.432 261 V HA 0.480 4.596 4.120 -0.007 0.000 0.275 261 V C 0.206 176.288 176.094 -0.020 0.000 1.043 261 V CA -0.288 62.065 62.300 0.088 0.000 0.925 261 V CB 1.335 33.211 31.823 0.089 0.000 0.985 261 V HN 0.776 nan 8.190 nan 0.000 0.466 262 V N 3.759 123.605 119.914 -0.113 0.000 2.472 262 V HA 0.301 4.417 4.120 -0.007 0.000 0.290 262 V C 0.791 176.861 176.094 -0.041 0.000 1.037 262 V CA -0.435 61.811 62.300 -0.090 0.000 0.908 262 V CB 1.766 33.482 31.823 -0.178 0.000 0.985 262 V HN 0.860 nan 8.190 nan 0.000 0.454 263 D N 3.073 123.465 120.400 -0.013 0.000 2.413 263 D HA 0.363 4.999 4.640 -0.007 0.000 0.237 263 D C 0.491 176.773 176.300 -0.030 0.000 1.171 263 D CA 0.651 54.641 54.000 -0.017 0.000 0.839 263 D CB 0.553 41.348 40.800 -0.009 0.000 0.950 263 D HN 0.843 nan 8.370 nan 0.000 0.499 264 G N 1.228 109.991 108.800 -0.062 0.000 2.321 264 G HA2 0.079 4.035 3.960 -0.007 0.000 0.298 264 G HA3 0.079 4.035 3.960 -0.007 0.000 0.298 264 G C -3.170 171.583 174.900 -0.245 0.000 1.385 264 G CA -0.925 44.108 45.100 -0.112 0.000 0.856 264 G HN -0.226 nan 8.290 nan 0.000 0.584 265 P HA 0.350 nan 4.420 nan 0.000 0.274 265 P C -2.370 174.663 177.300 -0.445 0.000 1.246 265 P CA -0.940 61.801 63.100 -0.599 0.000 0.795 265 P CB 0.558 32.119 31.700 -0.232 0.000 1.006 266 P HA 0.030 nan 4.420 nan 0.000 0.273 266 P C 0.990 178.162 177.300 -0.213 0.000 1.250 266 P CA 0.029 62.862 63.100 -0.445 0.000 0.793 266 P CB 0.161 31.460 31.700 -0.667 0.000 1.011 267 T N -0.898 113.584 114.554 -0.119 0.000 2.951 267 T HA 0.147 4.493 4.350 -0.007 0.000 0.268 267 T C 1.050 175.711 174.700 -0.064 0.000 1.073 267 T CA 1.557 63.620 62.100 -0.062 0.000 1.134 267 T CB -1.162 67.694 68.868 -0.020 0.000 0.884 267 T HN 0.858 nan 8.240 nan 0.000 0.479 268 G N -0.346 108.395 108.800 -0.098 0.000 2.569 268 G HA2 0.157 4.113 3.960 -0.007 0.000 0.259 268 G HA3 0.157 4.113 3.960 -0.007 0.000 0.259 268 G C 0.184 175.048 174.900 -0.060 0.000 1.263 268 G CA -0.383 44.655 45.100 -0.103 0.000 0.928 268 G HN 1.122 nan 8.290 nan 0.000 0.572 269 G N -1.439 107.330 108.800 -0.052 0.000 2.727 269 G HA2 0.801 4.757 3.960 -0.007 0.000 0.289 269 G HA3 0.801 4.757 3.960 -0.007 0.000 0.289 269 G C -3.335 171.560 174.900 -0.008 0.000 1.418 269 G CA -0.274 44.811 45.100 -0.025 0.000 0.818 269 G HN 0.699 nan 8.290 nan 0.000 0.486 270 P HA 0.296 nan 4.420 nan 0.000 0.271 270 P C 0.695 178.018 177.300 0.038 0.000 1.218 270 P CA -0.376 62.735 63.100 0.019 0.000 0.780 270 P CB 1.013 32.727 31.700 0.023 0.000 0.901 271 V N 0.718 120.654 119.914 0.037 0.000 3.237 271 V HA 0.285 4.401 4.120 -0.007 0.000 0.305 271 V C -0.169 175.989 176.094 0.107 0.000 1.096 271 V CA -0.219 62.120 62.300 0.065 0.000 1.130 271 V CB -0.197 31.651 31.823 0.040 0.000 1.048 271 V HN 0.319 nan 8.190 nan 0.000 0.484 272 F N 2.021 121.962 119.950 -0.015 0.000 2.443 272 F HA 0.677 5.200 4.527 -0.007 0.000 0.335 272 F C -0.419 175.375 175.800 -0.009 0.000 1.104 272 F CA -0.929 57.062 58.000 -0.014 0.000 1.013 272 F CB 1.458 40.448 39.000 -0.017 0.000 1.136 272 F HN 0.796 nan 8.300 nan 0.000 0.470 273 D N 4.222 124.034 120.400 -0.980 0.000 2.505 273 D HA 0.380 5.016 4.640 -0.007 0.000 0.250 273 D C 0.265 175.933 176.300 -1.053 0.000 1.164 273 D CA -0.241 53.312 54.000 -0.745 0.000 0.870 273 D CB 1.952 42.540 40.800 -0.355 0.000 1.160 273 D HN 0.700 nan 8.370 nan 0.000 0.549 274 A N 2.828 125.207 122.820 -0.735 0.000 2.172 274 A HA 0.432 4.748 4.320 -0.007 0.000 0.216 274 A C 1.358 178.861 177.584 -0.136 0.000 1.154 274 A CA 1.156 52.998 52.037 -0.325 0.000 0.701 274 A CB -0.826 18.201 19.000 0.044 0.000 0.789 274 A HN 1.071 nan 8.150 nan 0.000 0.465 275 G N -1.397 107.325 108.800 -0.130 0.000 2.693 275 G HA2 -0.247 3.709 3.960 -0.007 0.000 0.226 275 G HA3 -0.247 3.709 3.960 -0.007 0.000 0.226 275 G C -0.161 174.791 174.900 0.088 0.000 1.354 275 G CA 0.014 45.103 45.100 -0.018 0.000 0.873 275 G HN 1.013 nan 8.290 nan 0.000 0.562 276 H N 0.884 119.953 119.070 -0.002 0.000 2.646 276 H HA 0.470 5.022 4.556 -0.007 0.000 0.325 276 H C -1.074 174.251 175.328 -0.006 0.000 1.075 276 H CA 0.084 56.133 56.048 0.001 0.000 1.421 276 H CB 1.110 30.861 29.762 -0.017 0.000 1.461 276 H HN 0.432 nan 8.280 nan 0.000 0.525 277 D N 4.043 124.357 120.400 -0.143 0.000 2.420 277 D HA 0.194 4.830 4.640 -0.007 0.000 0.255 277 D C 0.611 176.709 176.300 -0.336 0.000 1.185 277 D CA -0.218 53.641 54.000 -0.235 0.000 0.904 277 D CB 1.055 41.830 40.800 -0.042 0.000 1.102 277 D HN 0.735 nan 8.370 nan 0.000 0.534 278 A N 3.179 125.625 122.820 -0.623 0.000 1.933 278 A HA -0.033 4.283 4.320 -0.007 0.000 0.218 278 A C 2.072 179.561 177.584 -0.158 0.000 1.175 278 A CA 1.760 53.610 52.037 -0.312 0.000 0.628 278 A CB -0.344 18.458 19.000 -0.331 0.000 0.814 278 A HN 0.580 nan 8.150 nan 0.000 0.444 279 A N -0.785 121.904 122.820 -0.218 0.000 2.019 279 A HA -0.093 4.223 4.320 -0.007 0.000 0.219 279 A C 1.771 178.939 177.584 -0.694 0.000 1.164 279 A CA 1.514 53.345 52.037 -0.344 0.000 0.644 279 A CB -0.249 18.676 19.000 -0.126 0.000 0.805 279 A HN 0.427 nan 8.150 nan 0.000 0.449 280 E N -1.378 118.563 120.200 -0.432 0.000 2.479 280 E HA 0.114 4.460 4.350 -0.007 0.000 0.193 280 E C -0.526 175.939 176.600 -0.224 0.000 1.049 280 E CA -0.129 56.098 56.400 -0.289 0.000 0.870 280 E CB -0.153 29.533 29.700 -0.023 0.000 0.944 280 E HN 0.537 nan 8.360 nan 0.000 0.492 281 F N -0.644 119.426 119.950 0.200 0.000 3.080 281 F HA -0.255 4.268 4.527 -0.007 0.000 0.292 281 F C 0.180 176.093 175.800 0.189 0.000 0.891 281 F CA 0.530 58.670 58.000 0.234 0.000 1.086 281 F CB -2.363 36.736 39.000 0.165 0.000 1.095 281 F HN -0.024 nan 8.300 nan 0.000 0.633 282 A N 0.242 123.207 122.820 0.241 0.000 2.332 282 A HA 0.781 5.097 4.320 -0.007 0.000 0.300 282 A C -1.435 176.294 177.584 0.241 0.000 1.153 282 A CA -1.152 51.002 52.037 0.195 0.000 0.764 282 A CB 1.529 20.605 19.000 0.128 0.000 1.174 282 A HN -0.063 nan 8.150 nan 0.000 0.467 283 P HA 0.089 nan 4.420 nan 0.000 0.236 283 P C 0.105 177.474 177.300 0.115 0.000 1.177 283 P CA 0.942 64.116 63.100 0.122 0.000 0.773 283 P CB 0.575 32.333 31.700 0.097 0.000 0.878 284 E N -2.188 118.087 120.200 0.126 0.000 2.430 284 E HA 0.254 4.600 4.350 -0.007 0.000 0.279 284 E C -0.065 176.735 176.600 0.334 0.000 1.003 284 E CA -0.802 55.703 56.400 0.174 0.000 0.801 284 E CB -0.067 29.653 29.700 0.034 0.000 1.313 284 E HN -0.263 nan 8.360 nan 0.000 0.459 285 F N 1.801 121.930 119.950 0.298 0.000 2.065 285 F HA -0.063 4.460 4.527 -0.007 0.000 0.298 285 F C 0.761 176.778 175.800 0.360 0.000 1.112 285 F CA 2.119 60.361 58.000 0.404 0.000 1.212 285 F CB 0.108 39.346 39.000 0.396 0.000 0.975 285 F HN 0.517 nan 8.300 nan 0.000 0.476 286 H N 1.384 120.412 119.070 -0.071 0.000 2.970 286 H HA 0.290 4.842 4.556 -0.007 0.000 0.315 286 H C -2.228 172.916 175.328 -0.306 0.000 0.992 286 H CA -2.216 53.671 56.048 -0.268 0.000 1.363 286 H CB 1.552 31.158 29.762 -0.259 0.000 1.532 286 H HN 0.014 nan 8.280 nan 0.000 0.514 287 P HA 0.084 nan 4.420 nan 0.000 0.253 287 P C 1.295 178.144 177.300 -0.753 0.000 1.260 287 P CA 0.344 63.025 63.100 -0.698 0.000 0.800 287 P CB 0.088 31.136 31.700 -1.087 0.000 1.162 288 G N 1.399 110.062 108.800 -0.228 0.000 2.446 288 G HA2 -0.279 3.677 3.960 -0.007 0.000 0.217 288 G HA3 -0.279 3.677 3.960 -0.007 0.000 0.217 288 G C 1.570 176.454 174.900 -0.027 0.000 1.168 288 G CA 0.487 45.562 45.100 -0.041 0.000 0.771 288 G HN 0.309 nan 8.290 nan 0.000 0.551 289 E N 0.361 120.549 120.200 -0.022 0.000 2.077 289 E HA -0.085 4.261 4.350 -0.007 0.000 0.193 289 E C 2.587 179.182 176.600 -0.009 0.000 0.989 289 E CA 0.693 57.087 56.400 -0.010 0.000 0.800 289 E CB -0.233 29.458 29.700 -0.014 0.000 0.746 289 E HN 0.471 nan 8.360 nan 0.000 0.452 290 L N 0.072 121.254 121.223 -0.069 0.000 2.093 290 L HA -0.182 4.154 4.340 -0.007 0.000 0.208 290 L C 2.595 179.524 176.870 0.098 0.000 1.085 290 L CA 0.934 55.763 54.840 -0.020 0.000 0.755 290 L CB -0.674 41.347 42.059 -0.063 0.000 0.904 290 L HN 0.181 nan 8.230 nan 0.000 0.435 291 Y N 0.720 121.026 120.300 0.011 0.000 2.224 291 Y HA -0.204 4.342 4.550 -0.007 0.000 0.289 291 Y C 2.545 178.461 175.900 0.026 0.000 1.146 291 Y CA 0.647 58.753 58.100 0.010 0.000 1.182 291 Y CB -0.800 37.652 38.460 -0.014 0.000 0.983 291 Y HN 0.291 nan 8.280 nan 0.000 0.524 292 E N -0.074 120.230 120.200 0.175 0.000 2.106 292 E HA -0.143 4.203 4.350 -0.007 0.000 0.192 292 E C 2.196 178.853 176.600 0.095 0.000 0.984 292 E CA 1.116 57.583 56.400 0.111 0.000 0.806 292 E CB -0.294 29.451 29.700 0.074 0.000 0.750 292 E HN 0.400 nan 8.360 nan 0.000 0.458 293 I N 1.192 121.813 120.570 0.084 0.000 2.163 293 I HA -0.304 3.862 4.170 -0.007 0.000 0.243 293 I C 2.543 178.712 176.117 0.086 0.000 1.085 293 I CA 1.079 62.420 61.300 0.068 0.000 1.347 293 I CB -0.327 37.703 38.000 0.049 0.000 1.044 293 I HN 0.107 nan 8.210 nan 0.000 0.408 294 A N 0.608 123.501 122.820 0.122 0.000 1.877 294 A HA -0.218 4.098 4.320 -0.007 0.000 0.216 294 A C 2.344 180.066 177.584 0.231 0.000 1.186 294 A CA 1.539 53.668 52.037 0.154 0.000 0.620 294 A CB -0.464 18.648 19.000 0.187 0.000 0.822 294 A HN 0.273 nan 8.150 nan 0.000 0.443 295 K N -0.102 120.416 120.400 0.196 0.000 2.074 295 K HA -0.172 4.144 4.320 -0.007 0.000 0.209 295 K C 1.983 178.696 176.600 0.189 0.000 1.048 295 K CA 1.721 58.121 56.287 0.188 0.000 0.926 295 K CB -0.250 32.307 32.500 0.095 0.000 0.713 295 K HN 0.463 nan 8.250 nan 0.000 0.444 296 K N 0.806 121.279 120.400 0.121 0.000 2.211 296 K HA -0.050 4.266 4.320 -0.007 0.000 0.203 296 K C 2.176 178.815 176.600 0.066 0.000 1.050 296 K CA 0.672 57.009 56.287 0.083 0.000 0.945 296 K CB -0.100 32.433 32.500 0.054 0.000 0.732 296 K HN 0.114 nan 8.250 nan 0.000 0.451 297 L N -0.229 121.021 121.223 0.044 0.000 2.079 297 L HA -0.217 4.119 4.340 -0.007 0.000 0.210 297 L C 2.082 178.889 176.870 -0.104 0.000 1.081 297 L CA 1.453 56.256 54.840 -0.062 0.000 0.752 297 L CB -0.511 41.455 42.059 -0.155 0.000 0.896 297 L HN 0.180 nan 8.230 nan 0.000 0.433 298 Y N 0.089 120.393 120.300 0.007 0.000 2.314 298 Y HA -0.187 4.359 4.550 -0.007 0.000 0.293 298 Y C 2.561 178.463 175.900 0.003 0.000 1.129 298 Y CA 1.078 59.180 58.100 0.003 0.000 1.201 298 Y CB -0.161 38.299 38.460 -0.000 0.000 0.999 298 Y HN 0.203 nan 8.280 nan 0.000 0.541 299 E N 0.444 120.731 120.200 0.144 0.000 2.072 299 E HA -0.197 4.149 4.350 -0.007 0.000 0.191 299 E C 1.799 178.427 176.600 0.047 0.000 0.985 299 E CA 1.478 57.928 56.400 0.083 0.000 0.801 299 E CB -0.146 29.593 29.700 0.065 0.000 0.750 299 E HN 0.521 nan 8.360 nan 0.000 0.452 300 K N 0.510 120.928 120.400 0.029 0.000 2.525 300 K HA 0.173 4.489 4.320 -0.007 0.000 0.192 300 K C 0.500 177.100 176.600 -0.001 0.000 1.029 300 K CA 0.591 56.884 56.287 0.010 0.000 1.029 300 K CB 0.505 33.006 32.500 0.002 0.000 0.814 300 K HN -0.081 nan 8.250 nan 0.000 0.503 301 A N 1.554 124.373 122.820 -0.002 0.000 2.923 301 A HA 0.423 4.739 4.320 -0.007 0.000 0.306 301 A C -0.773 176.821 177.584 0.016 0.000 1.542 301 A CA -0.360 51.672 52.037 -0.007 0.000 1.225 301 A CB -0.215 18.764 19.000 -0.034 0.000 1.147 301 A HN 0.305 nan 8.150 nan 0.000 0.542 302 K N 0.000 120.408 120.400 0.013 0.000 2.780 302 K HA 0.000 4.316 4.320 -0.007 0.000 0.191 302 K CA 0.000 56.297 56.287 0.017 0.000 0.838 302 K CB 0.000 32.514 32.500 0.023 0.000 1.064 302 K HN 0.000 nan 8.250 nan 0.000 0.543