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 3gwa_1_B DATA FIRST_RESID 8 DATA SEQUENCE PRAAIADIAG HLPEQVLTND VLAQLYPDWP AEKILAKTGI RERRIAAPRE DATA SEQUENCE TAADLAYEAA RKLFAQGAVG ADQVDFVILC TQAPDYVLPT SACMLQHRLG DATA SEQUENCE IPTHAGALDV NLGCSGYVYG LSLAKGLVET GAARCVLLLT ADTYSKYLHP DATA SEQUENCE LDKSVRTLFG DGASATAVIA EHGELERIGP FVFGTDGRGA PNLIVKAGLF DATA SEQUENCE REPKSADSAR EHEDASGNVR TDEHLYMNGA EVMAFSLAEV PRAADRLLAL DATA SEQUENCE AGEPRENIDC FVLHQANRFM LDALRKKMKI PEHKFPVLME HCGNTVSSTL DATA SEQUENCE PLALETMRAN GTLARGMRLM LLGFGVGYSW AGCLVNF 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 8 P HA 0.000 nan 4.420 nan 0.000 0.216 8 P C 0.000 177.302 177.300 0.003 0.000 1.155 8 P CA 0.000 63.101 63.100 0.002 0.000 0.800 8 P CB 0.000 31.701 31.700 0.003 0.000 0.726 9 R N 0.589 121.090 120.500 0.003 0.000 2.562 9 R HA 0.850 5.192 4.340 0.005 0.000 0.298 9 R C -0.504 175.800 176.300 0.006 0.000 0.961 9 R CA -0.703 55.400 56.100 0.005 0.000 0.881 9 R CB 2.432 32.734 30.300 0.002 0.000 1.159 9 R HN 0.712 nan 8.270 nan 0.000 0.450 10 A N 1.646 124.474 122.820 0.014 0.000 2.328 10 A HA 0.690 5.013 4.320 0.005 0.000 0.284 10 A C -0.478 177.115 177.584 0.015 0.000 1.160 10 A CA -0.206 51.841 52.037 0.017 0.000 0.818 10 A CB 0.644 19.660 19.000 0.027 0.000 1.087 10 A HN 0.741 nan 8.150 nan 0.000 0.504 11 A N 2.358 125.183 122.820 0.007 0.000 2.498 11 A HA 0.684 5.007 4.320 0.005 0.000 0.298 11 A C -0.570 177.013 177.584 -0.001 0.000 1.075 11 A CA -0.595 51.437 52.037 -0.008 0.000 0.714 11 A CB 0.796 19.773 19.000 -0.039 0.000 1.299 11 A HN 0.748 nan 8.150 nan 0.000 0.407 12 I N 2.357 122.926 120.570 -0.001 0.000 2.421 12 I HA 0.209 4.381 4.170 0.005 0.000 0.291 12 I C 1.413 177.499 176.117 -0.052 0.000 1.089 12 I CA 0.030 61.350 61.300 0.034 0.000 1.354 12 I CB 1.269 39.366 38.000 0.162 0.000 1.413 12 I HN 0.823 nan 8.210 nan 0.000 0.513 13 A N 4.663 127.480 122.820 -0.005 0.000 1.898 13 A HA -0.000 4.323 4.320 0.005 0.000 0.214 13 A C 0.643 178.226 177.584 -0.002 0.000 1.183 13 A CA 1.258 53.281 52.037 -0.023 0.000 0.622 13 A CB 0.037 19.047 19.000 0.017 0.000 0.824 13 A HN 0.700 nan 8.150 nan 0.000 0.444 14 D N -2.949 117.490 120.400 0.064 0.000 2.694 14 D HA 0.543 5.186 4.640 0.005 0.000 0.260 14 D C -1.718 174.657 176.300 0.125 0.000 1.250 14 D CA -0.343 53.715 54.000 0.097 0.000 0.763 14 D CB 0.975 41.819 40.800 0.072 0.000 1.311 14 D HN 0.076 nan 8.370 nan 0.000 0.420 15 I N 0.729 121.373 120.570 0.124 0.000 2.686 15 I HA 0.772 4.945 4.170 0.005 0.000 0.295 15 I C -0.756 175.388 176.117 0.044 0.000 1.114 15 I CA -0.868 60.490 61.300 0.097 0.000 1.038 15 I CB 2.112 40.181 38.000 0.115 0.000 1.238 15 I HN 0.458 nan 8.210 nan 0.000 0.420 16 A N 3.477 126.303 122.820 0.010 0.000 2.422 16 A HA 0.883 5.206 4.320 0.005 0.000 0.302 16 A C -0.485 177.093 177.584 -0.011 0.000 1.041 16 A CA -0.527 51.504 52.037 -0.010 0.000 0.708 16 A CB 1.667 20.643 19.000 -0.040 0.000 1.257 16 A HN 0.820 nan 8.150 nan 0.000 0.414 17 G N -0.259 108.540 108.800 -0.001 0.000 2.441 17 G HA2 0.583 4.546 3.960 0.005 0.000 0.334 17 G HA3 0.583 4.546 3.960 0.005 0.000 0.334 17 G C -1.091 173.850 174.900 0.068 0.000 1.161 17 G CA -0.416 44.691 45.100 0.010 0.000 0.935 17 G HN 1.115 nan 8.290 nan 0.000 0.488 18 H N -0.152 118.898 119.070 -0.034 0.000 2.877 18 H HA 0.561 5.119 4.556 0.003 0.000 0.347 18 H C -1.136 174.184 175.328 -0.013 0.000 1.042 18 H CA -0.639 55.394 56.048 -0.025 0.000 1.276 18 H CB 1.223 30.969 29.762 -0.026 0.000 1.681 18 H HN 0.360 nan 8.280 nan 0.000 0.521 19 L N 6.976 127.853 121.223 -0.577 0.000 2.334 19 L HA 0.535 4.878 4.340 0.005 0.000 0.276 19 L C -2.086 174.434 176.870 -0.584 0.000 1.014 19 L CA -2.108 52.481 54.840 -0.418 0.000 0.815 19 L CB 2.000 43.936 42.059 -0.204 0.000 1.268 19 L HN 0.571 nan 8.230 nan 0.000 0.428 20 P HA 0.040 nan 4.420 nan 0.000 0.273 20 P C 0.054 177.298 177.300 -0.093 0.000 1.250 20 P CA -0.264 62.761 63.100 -0.125 0.000 0.793 20 P CB 1.213 32.901 31.700 -0.020 0.000 1.011 21 E N -0.313 119.868 120.200 -0.033 0.000 2.076 21 E HA -0.147 4.206 4.350 0.005 0.000 0.190 21 E C 0.619 177.208 176.600 -0.018 0.000 0.979 21 E CA 0.330 56.716 56.400 -0.022 0.000 0.807 21 E CB -0.013 29.689 29.700 0.003 0.000 0.761 21 E HN 0.327 nan 8.360 nan 0.000 0.454 22 Q N 1.087 120.881 119.800 -0.011 0.000 2.255 22 Q HA 0.044 4.386 4.340 0.005 0.000 0.280 22 Q C -1.317 174.678 176.000 -0.009 0.000 1.068 22 Q CA 0.129 55.927 55.803 -0.008 0.000 0.911 22 Q CB 1.021 29.755 28.738 -0.006 0.000 1.157 22 Q HN -0.035 nan 8.270 nan 0.000 0.380 23 V N 5.920 125.830 119.914 -0.006 0.000 2.394 23 V HA 0.331 4.454 4.120 0.005 0.000 0.282 23 V C -0.546 175.548 176.094 -0.000 0.000 1.031 23 V CA -0.933 61.367 62.300 0.000 0.000 0.881 23 V CB 1.257 33.083 31.823 0.006 0.000 0.982 23 V HN 0.724 nan 8.190 nan 0.000 0.451 24 L N 6.362 127.586 121.223 0.002 0.000 2.277 24 L HA 0.600 4.943 4.340 0.005 0.000 0.284 24 L C 0.551 177.422 176.870 0.001 0.000 1.028 24 L CA 0.317 55.156 54.840 -0.003 0.000 0.835 24 L CB 1.210 43.269 42.059 -0.001 0.000 1.215 24 L HN 0.893 nan 8.230 nan 0.000 0.425 25 T N 0.305 114.858 114.554 -0.001 0.000 2.902 25 T HA 0.319 4.671 4.350 0.005 0.000 0.280 25 T C 1.052 175.755 174.700 0.004 0.000 0.992 25 T CA -0.636 61.468 62.100 0.007 0.000 1.015 25 T CB 0.807 69.681 68.868 0.011 0.000 1.044 25 T HN 0.508 nan 8.240 nan 0.000 0.520 26 N N 0.967 119.676 118.700 0.015 0.000 2.223 26 N HA -0.097 4.646 4.740 0.005 0.000 0.185 26 N C 1.335 176.862 175.510 0.029 0.000 1.016 26 N CA 1.089 54.157 53.050 0.031 0.000 0.863 26 N CB -0.469 38.042 38.487 0.040 0.000 0.983 26 N HN 0.629 nan 8.380 nan 0.000 0.429 27 D N 0.055 120.466 120.400 0.018 0.000 2.117 27 D HA -0.067 4.575 4.640 0.005 0.000 0.197 27 D C 1.995 178.291 176.300 -0.008 0.000 0.987 27 D CA 0.566 54.573 54.000 0.012 0.000 0.829 27 D CB -0.245 40.560 40.800 0.010 0.000 0.961 27 D HN 0.030 nan 8.370 nan 0.000 0.460 28 V N 1.060 120.960 119.914 -0.023 0.000 2.427 28 V HA -0.178 3.945 4.120 0.005 0.000 0.248 28 V C 2.610 178.640 176.094 -0.106 0.000 1.051 28 V CA 0.974 63.242 62.300 -0.054 0.000 1.048 28 V CB -0.349 31.444 31.823 -0.050 0.000 0.666 28 V HN 0.183 nan 8.190 nan 0.000 0.456 29 L N 0.031 121.195 121.223 -0.098 0.000 2.083 29 L HA -0.133 4.210 4.340 0.005 0.000 0.209 29 L C 2.659 179.455 176.870 -0.123 0.000 1.083 29 L CA 1.434 56.166 54.840 -0.179 0.000 0.752 29 L CB -0.701 41.339 42.059 -0.033 0.000 0.899 29 L HN 0.362 nan 8.230 nan 0.000 0.433 30 A N -0.321 122.503 122.820 0.007 0.000 1.969 30 A HA -0.220 4.102 4.320 0.005 0.000 0.218 30 A C 2.444 180.045 177.584 0.028 0.000 1.169 30 A CA 1.845 53.925 52.037 0.072 0.000 0.635 30 A CB -0.692 18.353 19.000 0.075 0.000 0.810 30 A HN 0.466 nan 8.150 nan 0.000 0.445 31 Q N -0.220 119.561 119.800 -0.031 0.000 2.123 31 Q HA 0.116 4.458 4.340 0.005 0.000 0.199 31 Q C 2.080 178.037 176.000 -0.072 0.000 0.966 31 Q CA 1.498 57.278 55.803 -0.037 0.000 0.845 31 Q CB -0.889 27.822 28.738 -0.044 0.000 0.907 31 Q HN 0.711 nan 8.270 nan 0.000 0.439 32 L N -1.157 119.948 121.223 -0.197 0.000 2.109 32 L HA 0.044 4.387 4.340 0.005 0.000 0.207 32 L C 0.149 176.919 176.870 -0.167 0.000 1.086 32 L CA 0.462 55.114 54.840 -0.313 0.000 0.760 32 L CB 0.158 41.812 42.059 -0.676 0.000 0.910 32 L HN 0.474 nan 8.230 nan 0.000 0.437 33 Y N -1.127 119.208 120.300 0.059 0.000 2.712 33 Y HA 0.315 4.868 4.550 0.004 0.000 0.328 33 Y C -1.779 174.206 175.900 0.142 0.000 0.995 33 Y CA -3.562 54.599 58.100 0.102 0.000 1.283 33 Y CB -0.045 38.475 38.460 0.100 0.000 1.092 33 Y HN -0.112 nan 8.280 nan 0.000 0.519 34 P HA -0.174 nan 4.420 nan 0.000 0.216 34 P C 1.133 178.530 177.300 0.163 0.000 1.150 34 P CA 1.841 65.035 63.100 0.156 0.000 0.837 34 P CB 0.378 32.144 31.700 0.110 0.000 0.786 35 D N -2.495 118.030 120.400 0.208 0.000 2.348 35 D HA -0.151 4.492 4.640 0.005 0.000 0.216 35 D C -0.014 176.341 176.300 0.091 0.000 0.970 35 D CA 0.551 54.635 54.000 0.140 0.000 0.889 35 D CB -0.634 40.259 40.800 0.155 0.000 0.912 35 D HN 0.252 nan 8.370 nan 0.000 0.524 36 W N 1.586 122.936 121.300 0.083 0.000 2.317 36 W HA 0.405 5.070 4.660 0.007 0.000 0.290 36 W C -2.445 174.121 176.519 0.078 0.000 0.937 36 W CA -2.202 55.190 57.345 0.078 0.000 1.790 36 W CB 1.087 30.615 29.460 0.113 0.000 1.847 36 W HN -0.209 nan 8.180 nan 0.000 0.411 37 P HA 0.012 nan 4.420 nan 0.000 0.270 37 P C 0.938 178.315 177.300 0.129 0.000 1.223 37 P CA 0.429 63.596 63.100 0.112 0.000 0.785 37 P CB 0.965 32.689 31.700 0.040 0.000 0.923 38 A N 2.355 125.233 122.820 0.097 0.000 1.948 38 A HA -0.267 4.056 4.320 0.005 0.000 0.220 38 A C 1.896 179.525 177.584 0.074 0.000 1.177 38 A CA 2.356 54.446 52.037 0.087 0.000 0.636 38 A CB -1.283 17.749 19.000 0.055 0.000 0.815 38 A HN 0.718 nan 8.150 nan 0.000 0.449 39 E N 0.272 120.500 120.200 0.046 0.000 2.150 39 E HA -0.173 4.179 4.350 0.005 0.000 0.193 39 E C 1.858 178.471 176.600 0.020 0.000 0.985 39 E CA 1.556 57.971 56.400 0.025 0.000 0.814 39 E CB -0.341 29.363 29.700 0.006 0.000 0.752 39 E HN 0.644 nan 8.360 nan 0.000 0.466 40 K N 0.716 121.124 120.400 0.013 0.000 2.057 40 K HA -0.060 4.263 4.320 0.005 0.000 0.206 40 K C 2.074 178.731 176.600 0.095 0.000 1.050 40 K CA 1.398 57.656 56.287 -0.048 0.000 0.935 40 K CB -0.150 32.225 32.500 -0.210 0.000 0.715 40 K HN 0.217 nan 8.250 nan 0.000 0.439 41 I N 1.096 121.820 120.570 0.257 0.000 2.179 41 I HA -0.292 3.881 4.170 0.005 0.000 0.242 41 I C 2.362 178.579 176.117 0.167 0.000 1.088 41 I CA 0.727 62.227 61.300 0.334 0.000 1.357 41 I CB -0.264 37.894 38.000 0.264 0.000 1.051 41 I HN 0.187 nan 8.210 nan 0.000 0.409 42 L N 1.087 122.368 121.223 0.097 0.000 2.046 42 L HA -0.155 4.188 4.340 0.005 0.000 0.208 42 L C 2.558 179.457 176.870 0.048 0.000 1.077 42 L CA 2.081 56.951 54.840 0.050 0.000 0.747 42 L CB -0.687 41.388 42.059 0.027 0.000 0.896 42 L HN 0.201 nan 8.230 nan 0.000 0.432 43 A N -0.480 122.366 122.820 0.044 0.000 1.902 43 A HA -0.175 4.148 4.320 0.005 0.000 0.217 43 A C 2.521 180.132 177.584 0.045 0.000 1.181 43 A CA 2.398 54.454 52.037 0.033 0.000 0.623 43 A CB -0.893 18.107 19.000 -0.001 0.000 0.818 43 A HN 0.427 nan 8.150 nan 0.000 0.443 44 K N -0.795 119.634 120.400 0.048 0.000 2.167 44 K HA 0.004 4.327 4.320 0.005 0.000 0.203 44 K C 1.972 178.606 176.600 0.057 0.000 1.052 44 K CA 2.094 58.396 56.287 0.026 0.000 0.956 44 K CB -1.098 31.473 32.500 0.118 0.000 0.735 44 K HN 0.838 nan 8.250 nan 0.000 0.451 45 T N -5.939 108.661 114.554 0.077 0.000 2.987 45 T HA 0.355 4.708 4.350 0.005 0.000 0.248 45 T C 1.861 176.581 174.700 0.034 0.000 0.997 45 T CA 1.264 63.391 62.100 0.046 0.000 1.013 45 T CB 0.396 69.271 68.868 0.011 0.000 1.077 45 T HN 1.333 nan 8.240 nan 0.000 0.483 46 G N 1.769 110.588 108.800 0.032 0.000 2.148 46 G HA2 -0.200 3.763 3.960 0.005 0.000 0.254 46 G HA3 -0.200 3.763 3.960 0.005 0.000 0.254 46 G C -0.030 174.846 174.900 -0.040 0.000 0.981 46 G CA 0.374 45.477 45.100 0.005 0.000 0.670 46 G HN 0.700 nan 8.290 nan 0.000 0.528 47 I N -0.585 119.960 120.570 -0.042 0.000 2.377 47 I HA 0.492 4.665 4.170 0.005 0.000 0.293 47 I C 1.220 177.293 176.117 -0.074 0.000 0.987 47 I CA -0.874 60.380 61.300 -0.077 0.000 1.185 47 I CB 1.748 39.707 38.000 -0.067 0.000 1.341 47 I HN 0.087 nan 8.210 nan 0.000 0.455 48 R N 3.631 124.050 120.500 -0.135 0.000 2.191 48 R HA 0.290 4.633 4.340 0.005 0.000 0.196 48 R C -0.128 176.138 176.300 -0.055 0.000 0.991 48 R CA 0.495 56.531 56.100 -0.107 0.000 1.075 48 R CB 0.755 30.940 30.300 -0.192 0.000 1.040 48 R HN 0.654 nan 8.270 nan 0.000 0.526 49 E N 0.137 120.300 120.200 -0.061 0.000 2.356 49 E HA 0.350 4.703 4.350 0.005 0.000 0.275 49 E C -1.401 175.202 176.600 0.004 0.000 0.904 49 E CA -0.879 55.525 56.400 0.006 0.000 0.757 49 E CB 2.442 32.189 29.700 0.078 0.000 1.232 49 E HN -0.004 nan 8.360 nan 0.000 0.442 50 R N 0.869 121.375 120.500 0.011 0.000 2.854 50 R HA 0.546 4.889 4.340 0.005 0.000 0.271 50 R C -0.644 175.664 176.300 0.012 0.000 0.994 50 R CA -1.022 55.086 56.100 0.013 0.000 0.945 50 R CB 1.203 31.516 30.300 0.022 0.000 1.194 50 R HN 0.206 nan 8.270 nan 0.000 0.476 51 R N 1.406 121.909 120.500 0.005 0.000 2.474 51 R HA 0.513 4.856 4.340 0.005 0.000 0.295 51 R C -0.471 175.827 176.300 -0.002 0.000 0.980 51 R CA -0.674 55.420 56.100 -0.009 0.000 0.934 51 R CB 1.069 31.347 30.300 -0.037 0.000 1.101 51 R HN 0.487 nan 8.270 nan 0.000 0.469 52 I N 1.535 122.101 120.570 -0.005 0.000 2.466 52 I HA 0.313 4.486 4.170 0.005 0.000 0.289 52 I C 0.469 176.583 176.117 -0.004 0.000 1.026 52 I CA -1.245 60.054 61.300 -0.001 0.000 1.078 52 I CB 1.387 39.388 38.000 -0.000 0.000 1.249 52 I HN 0.583 nan 8.210 nan 0.000 0.429 53 A N 4.590 127.409 122.820 -0.002 0.000 2.483 53 A HA 0.556 4.878 4.320 0.005 0.000 0.238 53 A C 0.758 178.342 177.584 -0.000 0.000 1.070 53 A CA 0.026 52.067 52.037 0.005 0.000 0.770 53 A CB 0.187 19.189 19.000 0.004 0.000 1.008 53 A HN 0.946 nan 8.150 nan 0.000 0.497 54 A N 3.404 126.229 122.820 0.008 0.000 2.448 54 A HA 0.438 4.761 4.320 0.005 0.000 0.239 54 A C -0.994 176.586 177.584 -0.007 0.000 1.080 54 A CA -0.500 51.538 52.037 0.002 0.000 0.779 54 A CB -0.565 18.440 19.000 0.009 0.000 1.026 54 A HN 0.645 nan 8.150 nan 0.000 0.499 55 P HA -0.174 nan 4.420 nan 0.000 0.216 55 P C 0.940 178.230 177.300 -0.017 0.000 1.154 55 P CA 1.677 64.768 63.100 -0.015 0.000 0.865 55 P CB 0.070 31.763 31.700 -0.012 0.000 0.789 56 R N -1.022 119.469 120.500 -0.014 0.000 2.393 56 R HA 0.154 4.497 4.340 0.005 0.000 0.244 56 R C 0.691 176.979 176.300 -0.021 0.000 0.920 56 R CA -0.116 55.974 56.100 -0.018 0.000 1.076 56 R CB 0.143 30.435 30.300 -0.013 0.000 1.119 56 R HN 0.319 nan 8.270 nan 0.000 0.524 57 E N 2.424 122.615 120.200 -0.014 0.000 2.194 57 E HA 0.046 4.399 4.350 0.005 0.000 0.284 57 E C -0.320 176.272 176.600 -0.014 0.000 1.035 57 E CA -0.248 56.148 56.400 -0.008 0.000 0.836 57 E CB 0.885 30.594 29.700 0.014 0.000 1.070 57 E HN 0.038 nan 8.360 nan 0.000 0.401 58 T N 0.904 115.445 114.554 -0.022 0.000 2.897 58 T HA 0.499 4.852 4.350 0.005 0.000 0.278 58 T C 1.231 175.932 174.700 0.002 0.000 0.981 58 T CA -0.177 61.906 62.100 -0.027 0.000 0.973 58 T CB 1.603 70.433 68.868 -0.063 0.000 1.092 58 T HN 0.427 nan 8.240 nan 0.000 0.543 59 A N 0.800 123.625 122.820 0.007 0.000 1.908 59 A HA 0.122 4.445 4.320 0.005 0.000 0.218 59 A C 2.633 180.242 177.584 0.043 0.000 1.181 59 A CA 2.098 54.156 52.037 0.036 0.000 0.627 59 A CB -1.626 17.403 19.000 0.048 0.000 0.818 59 A HN 1.289 nan 8.150 nan 0.000 0.445 60 A N -0.037 122.797 122.820 0.022 0.000 1.940 60 A HA -0.203 4.119 4.320 0.005 0.000 0.219 60 A C 1.751 179.367 177.584 0.052 0.000 1.176 60 A CA 1.904 53.961 52.037 0.033 0.000 0.631 60 A CB -0.602 18.399 19.000 0.002 0.000 0.814 60 A HN 0.488 nan 8.150 nan 0.000 0.446 61 D N 0.194 120.609 120.400 0.025 0.000 2.123 61 D HA -0.131 4.512 4.640 0.005 0.000 0.196 61 D C 1.941 178.292 176.300 0.086 0.000 0.992 61 D CA 1.162 55.182 54.000 0.035 0.000 0.833 61 D CB -0.345 40.456 40.800 0.001 0.000 0.954 61 D HN 0.497 nan 8.370 nan 0.000 0.455 62 L N 0.551 121.828 121.223 0.090 0.000 2.056 62 L HA -0.088 4.255 4.340 0.005 0.000 0.207 62 L C 2.568 179.484 176.870 0.076 0.000 1.078 62 L CA 1.012 55.934 54.840 0.137 0.000 0.749 62 L CB -0.474 41.692 42.059 0.179 0.000 0.901 62 L HN -0.036 nan 8.230 nan 0.000 0.433 63 A N -0.488 122.376 122.820 0.074 0.000 1.933 63 A HA -0.278 4.045 4.320 0.005 0.000 0.218 63 A C 2.212 179.804 177.584 0.013 0.000 1.175 63 A CA 1.410 53.475 52.037 0.047 0.000 0.628 63 A CB -0.863 18.175 19.000 0.064 0.000 0.814 63 A HN 0.476 nan 8.150 nan 0.000 0.444 64 Y N 1.010 121.269 120.300 -0.069 0.000 2.114 64 Y HA -0.251 4.305 4.550 0.010 0.000 0.282 64 Y C 2.302 178.110 175.900 -0.153 0.000 1.165 64 Y CA 2.354 60.402 58.100 -0.087 0.000 1.148 64 Y CB -0.085 38.336 38.460 -0.066 0.000 0.972 64 Y HN 0.335 nan 8.280 nan 0.000 0.504 65 E N 0.377 120.444 120.200 -0.221 0.000 2.106 65 E HA -0.179 4.174 4.350 0.005 0.000 0.192 65 E C 2.445 178.808 176.600 -0.394 0.000 0.984 65 E CA 1.071 57.189 56.400 -0.470 0.000 0.806 65 E CB -0.790 28.345 29.700 -0.942 0.000 0.750 65 E HN 0.600 nan 8.360 nan 0.000 0.458 66 A N 1.648 124.323 122.820 -0.241 0.000 1.908 66 A HA -0.123 4.200 4.320 0.005 0.000 0.218 66 A C 2.440 179.870 177.584 -0.257 0.000 1.181 66 A CA 2.233 54.191 52.037 -0.132 0.000 0.627 66 A CB -0.611 18.368 19.000 -0.034 0.000 0.818 66 A HN 0.276 nan 8.150 nan 0.000 0.445 67 A N -0.653 121.953 122.820 -0.356 0.000 1.898 67 A HA -0.131 4.192 4.320 0.005 0.000 0.216 67 A C 2.204 179.274 177.584 -0.857 0.000 1.181 67 A CA 1.440 53.101 52.037 -0.626 0.000 0.620 67 A CB -0.445 18.249 19.000 -0.510 0.000 0.819 67 A HN 0.375 nan 8.150 nan 0.000 0.442 68 R N 0.252 120.404 120.500 -0.580 0.000 2.091 68 R HA -0.116 4.227 4.340 0.005 0.000 0.238 68 R C 1.997 178.160 176.300 -0.228 0.000 1.136 68 R CA 1.781 57.666 56.100 -0.358 0.000 0.959 68 R CB -0.690 29.372 30.300 -0.397 0.000 0.856 68 R HN 0.624 nan 8.270 nan 0.000 0.437 69 K N 0.409 120.672 120.400 -0.228 0.000 2.057 69 K HA -0.135 4.188 4.320 0.005 0.000 0.207 69 K C 2.114 178.645 176.600 -0.114 0.000 1.049 69 K CA 1.009 57.224 56.287 -0.120 0.000 0.931 69 K CB -0.332 32.123 32.500 -0.074 0.000 0.714 69 K HN -0.013 nan 8.250 nan 0.000 0.440 70 L N 0.610 121.702 121.223 -0.218 0.000 2.012 70 L HA -0.172 4.171 4.340 0.005 0.000 0.210 70 L C 1.915 178.755 176.870 -0.050 0.000 1.073 70 L CA 1.740 56.473 54.840 -0.178 0.000 0.748 70 L CB -0.431 41.450 42.059 -0.296 0.000 0.891 70 L HN 0.014 nan 8.230 nan 0.000 0.431 71 F N 0.176 120.106 119.950 -0.033 0.000 2.171 71 F HA -0.090 4.440 4.527 0.004 0.000 0.300 71 F C 2.588 178.374 175.800 -0.023 0.000 1.090 71 F CA 0.789 58.772 58.000 -0.030 0.000 1.293 71 F CB -1.729 37.242 39.000 -0.048 0.000 1.013 71 F HN 0.212 nan 8.300 nan 0.000 0.486 72 A N -0.529 122.372 122.820 0.135 0.000 2.067 72 A HA -0.175 4.148 4.320 0.005 0.000 0.219 72 A C 2.079 179.696 177.584 0.055 0.000 1.158 72 A CA 1.091 53.171 52.037 0.073 0.000 0.661 72 A CB -0.734 18.287 19.000 0.035 0.000 0.801 72 A HN 0.468 nan 8.150 nan 0.000 0.452 73 Q N -1.681 118.151 119.800 0.054 0.000 2.369 73 Q HA 0.164 4.506 4.340 0.005 0.000 0.206 73 Q C 1.296 177.329 176.000 0.054 0.000 0.963 73 Q CA 0.526 56.356 55.803 0.045 0.000 0.894 73 Q CB -0.045 28.715 28.738 0.037 0.000 0.965 73 Q HN 0.879 nan 8.270 nan 0.000 0.475 74 G N -0.179 108.666 108.800 0.074 0.000 2.157 74 G HA2 -0.342 3.621 3.960 0.005 0.000 0.248 74 G HA3 -0.342 3.621 3.960 0.005 0.000 0.248 74 G C 0.749 175.683 174.900 0.057 0.000 0.979 74 G CA 0.343 45.480 45.100 0.062 0.000 0.650 74 G HN 0.460 nan 8.290 nan 0.000 0.529 75 A N -1.025 121.836 122.820 0.068 0.000 1.975 75 A HA 0.622 4.945 4.320 0.005 0.000 0.215 75 A C 1.368 178.994 177.584 0.070 0.000 1.170 75 A CA 2.263 54.334 52.037 0.056 0.000 0.656 75 A CB -0.036 18.994 19.000 0.050 0.000 0.821 75 A HN 1.940 nan 8.150 nan 0.000 0.449 76 V N -4.812 115.172 119.914 0.117 0.000 3.078 76 V HA 0.876 4.999 4.120 0.005 0.000 0.311 76 V C -0.141 176.040 176.094 0.144 0.000 1.138 76 V CA -0.278 62.100 62.300 0.130 0.000 1.007 76 V CB 1.242 33.174 31.823 0.181 0.000 1.045 76 V HN 0.592 nan 8.190 nan 0.000 0.432 77 G N -0.272 108.503 108.800 -0.042 0.000 2.569 77 G HA2 0.684 4.647 3.960 0.005 0.000 0.300 77 G HA3 0.684 4.647 3.960 0.005 0.000 0.300 77 G C 0.665 175.125 174.900 -0.733 0.000 1.269 77 G CA -0.254 44.629 45.100 -0.362 0.000 0.959 77 G HN 1.503 nan 8.290 nan 0.000 0.478 78 A N 0.516 122.541 122.820 -1.325 0.000 1.948 78 A HA -0.126 4.197 4.320 0.005 0.000 0.220 78 A C 2.001 179.358 177.584 -0.378 0.000 1.177 78 A CA 2.464 53.913 52.037 -0.980 0.000 0.636 78 A CB -0.512 18.054 19.000 -0.722 0.000 0.815 78 A HN 0.735 nan 8.150 nan 0.000 0.449 79 D N -0.520 119.714 120.400 -0.278 0.000 2.263 79 D HA -0.203 4.440 4.640 0.005 0.000 0.208 79 D C 1.652 177.917 176.300 -0.058 0.000 0.971 79 D CA 1.510 55.432 54.000 -0.130 0.000 0.867 79 D CB -0.623 40.122 40.800 -0.092 0.000 0.929 79 D HN 0.667 nan 8.370 nan 0.000 0.492 80 Q N 0.020 119.777 119.800 -0.071 0.000 2.354 80 Q HA 0.128 4.471 4.340 0.005 0.000 0.203 80 Q C 0.352 176.382 176.000 0.051 0.000 0.933 80 Q CA -0.039 55.767 55.803 0.005 0.000 0.901 80 Q CB 0.947 29.687 28.738 0.003 0.000 1.007 80 Q HN 0.127 nan 8.270 nan 0.000 0.495 81 V N 3.503 123.436 119.914 0.030 0.000 2.529 81 V HA -0.052 4.071 4.120 0.005 0.000 0.292 81 V C 0.323 176.475 176.094 0.097 0.000 1.028 81 V CA 0.710 63.065 62.300 0.092 0.000 1.074 81 V CB 0.757 32.653 31.823 0.121 0.000 0.958 81 V HN 0.388 nan 8.190 nan 0.000 0.481 82 D N 2.595 123.089 120.400 0.157 0.000 2.527 82 D HA 0.190 4.833 4.640 0.005 0.000 0.224 82 D C -0.434 176.013 176.300 0.245 0.000 1.217 82 D CA -0.118 54.000 54.000 0.197 0.000 0.819 82 D CB 0.276 41.224 40.800 0.246 0.000 1.061 82 D HN 0.333 nan 8.370 nan 0.000 0.515 83 F N 0.248 120.242 119.950 0.073 0.000 2.654 83 F HA 0.423 4.954 4.527 0.005 0.000 0.314 83 F C -1.717 174.123 175.800 0.067 0.000 1.116 83 F CA -0.911 57.127 58.000 0.063 0.000 1.017 83 F CB 2.018 41.051 39.000 0.054 0.000 1.285 83 F HN -0.274 nan 8.300 nan 0.000 0.448 84 V N 6.394 126.391 119.914 0.138 0.000 2.444 84 V HA 0.515 4.637 4.120 0.005 0.000 0.294 84 V C -0.344 175.893 176.094 0.239 0.000 1.022 84 V CA -0.605 61.798 62.300 0.171 0.000 0.850 84 V CB 1.768 33.634 31.823 0.071 0.000 0.992 84 V HN 0.515 nan 8.190 nan 0.000 0.426 85 I N 5.743 126.460 120.570 0.246 0.000 2.382 85 I HA 0.416 4.589 4.170 0.005 0.000 0.286 85 I C -0.861 175.342 176.117 0.143 0.000 1.002 85 I CA -0.658 60.766 61.300 0.206 0.000 1.135 85 I CB 1.846 39.957 38.000 0.186 0.000 1.288 85 I HN 0.416 nan 8.210 nan 0.000 0.448 86 L N 7.930 129.225 121.223 0.120 0.000 2.276 86 L HA 0.450 4.793 4.340 0.005 0.000 0.286 86 L C -0.568 176.362 176.870 0.100 0.000 1.024 86 L CA -0.118 54.784 54.840 0.104 0.000 0.826 86 L CB 1.141 43.253 42.059 0.089 0.000 1.211 86 L HN 0.727 nan 8.230 nan 0.000 0.422 87 C N 4.695 124.061 119.300 0.109 0.000 2.281 87 C HA 0.795 5.258 4.460 0.005 0.000 0.336 87 C C 0.284 175.336 174.990 0.103 0.000 1.217 87 C CA 0.077 59.159 59.018 0.107 0.000 1.730 87 C CB -0.705 27.113 27.740 0.130 0.000 2.338 87 C HN 0.971 nan 8.230 nan 0.000 0.521 88 T N 4.190 118.802 114.554 0.096 0.000 2.889 88 T HA 0.369 4.722 4.350 0.005 0.000 0.315 88 T C -0.313 174.458 174.700 0.119 0.000 1.291 88 T CA -0.287 61.876 62.100 0.106 0.000 1.028 88 T CB 1.741 70.664 68.868 0.092 0.000 1.235 88 T HN 0.735 nan 8.240 nan 0.000 0.491 89 Q N 1.423 121.325 119.800 0.170 0.000 2.155 89 Q HA 0.495 4.838 4.340 0.005 0.000 0.220 89 Q C -0.027 176.100 176.000 0.212 0.000 0.819 89 Q CA -0.305 55.607 55.803 0.182 0.000 1.032 89 Q CB 1.298 30.181 28.738 0.242 0.000 1.151 89 Q HN 0.587 nan 8.270 nan 0.000 0.487 90 A N 1.833 124.756 122.820 0.173 0.000 3.370 90 A HA 0.411 4.734 4.320 0.005 0.000 0.295 90 A C -2.671 174.952 177.584 0.065 0.000 1.030 90 A CA -1.091 51.035 52.037 0.148 0.000 0.883 90 A CB 0.284 19.365 19.000 0.135 0.000 1.191 90 A HN -0.009 nan 8.150 nan 0.000 0.507 91 P HA 0.271 nan 4.420 nan 0.000 0.274 91 P C 0.098 177.357 177.300 -0.067 0.000 1.246 91 P CA -0.143 62.962 63.100 0.008 0.000 0.795 91 P CB 0.953 32.675 31.700 0.038 0.000 1.006 92 D N -0.805 119.493 120.400 -0.170 0.000 2.097 92 D HA -0.084 4.559 4.640 0.005 0.000 0.195 92 D C 0.188 176.161 176.300 -0.545 0.000 0.989 92 D CA 1.988 55.711 54.000 -0.462 0.000 0.827 92 D CB -0.286 40.074 40.800 -0.732 0.000 0.966 92 D HN 0.417 nan 8.370 nan 0.000 0.456 93 Y N -1.900 118.421 120.300 0.035 0.000 2.609 93 Y HA 0.288 4.835 4.550 -0.004 0.000 0.342 93 Y C 1.224 177.154 175.900 0.050 0.000 1.058 93 Y CA -0.984 57.138 58.100 0.036 0.000 1.055 93 Y CB 1.142 39.620 38.460 0.030 0.000 1.292 93 Y HN -0.433 nan 8.280 nan 0.000 0.476 94 V N 0.920 120.982 119.914 0.245 0.000 2.332 94 V HA -0.166 3.957 4.120 0.005 0.000 0.248 94 V C 0.004 176.195 176.094 0.162 0.000 1.055 94 V CA 2.002 64.421 62.300 0.198 0.000 1.038 94 V CB -0.861 31.101 31.823 0.231 0.000 0.651 94 V HN 0.593 nan 8.190 nan 0.000 0.450 95 L N -3.126 118.192 121.223 0.160 0.000 2.591 95 L HA 0.713 5.056 4.340 0.005 0.000 0.257 95 L C -3.104 173.787 176.870 0.035 0.000 0.935 95 L CA -1.580 53.318 54.840 0.097 0.000 0.873 95 L CB 1.428 43.510 42.059 0.037 0.000 1.397 95 L HN -0.210 nan 8.230 nan 0.000 0.414 96 P HA 0.249 nan 4.420 nan 0.000 0.276 96 P C -0.498 176.893 177.300 0.151 0.000 1.261 96 P CA -0.120 63.022 63.100 0.071 0.000 0.800 96 P CB 0.489 32.208 31.700 0.031 0.000 1.066 97 T N 1.056 115.668 114.554 0.096 0.000 2.905 97 T HA 0.002 4.354 4.350 0.005 0.000 0.299 97 T C 1.625 176.387 174.700 0.104 0.000 1.024 97 T CA 0.414 62.567 62.100 0.088 0.000 1.151 97 T CB -0.266 68.634 68.868 0.054 0.000 0.987 97 T HN 0.295 nan 8.240 nan 0.000 0.535 98 S N 2.686 118.441 115.700 0.093 0.000 2.402 98 S HA -0.085 4.388 4.470 0.005 0.000 0.229 98 S C 2.476 177.120 174.600 0.073 0.000 1.021 98 S CA 0.801 59.047 58.200 0.077 0.000 0.974 98 S CB -0.315 62.909 63.200 0.040 0.000 0.800 98 S HN 0.851 nan 8.310 nan 0.000 0.484 99 A N 0.492 123.352 122.820 0.067 0.000 1.978 99 A HA -0.157 4.166 4.320 0.005 0.000 0.220 99 A C 2.333 179.948 177.584 0.052 0.000 1.170 99 A CA 1.464 53.538 52.037 0.061 0.000 0.636 99 A CB -1.216 17.817 19.000 0.054 0.000 0.810 99 A HN 0.630 nan 8.150 nan 0.000 0.448 100 C N -1.090 118.238 119.300 0.047 0.000 2.429 100 C HA -0.111 4.351 4.460 0.005 0.000 0.277 100 C C 2.835 177.870 174.990 0.075 0.000 1.262 100 C CA 1.383 60.425 59.018 0.040 0.000 1.733 100 C CB -1.280 26.479 27.740 0.030 0.000 2.010 100 C HN 0.660 nan 8.230 nan 0.000 0.483 101 M N 0.169 119.828 119.600 0.098 0.000 2.175 101 M HA -0.092 4.391 4.480 0.005 0.000 0.264 101 M C 2.070 178.448 176.300 0.130 0.000 1.063 101 M CA 1.575 56.952 55.300 0.128 0.000 1.119 101 M CB -0.393 32.286 32.600 0.131 0.000 1.377 101 M HN 0.365 nan 8.290 nan 0.000 0.415 102 L N -0.097 121.192 121.223 0.109 0.000 2.083 102 L HA -0.226 4.117 4.340 0.005 0.000 0.209 102 L C 2.835 179.784 176.870 0.131 0.000 1.083 102 L CA 1.085 56.003 54.840 0.130 0.000 0.752 102 L CB -0.828 41.304 42.059 0.123 0.000 0.899 102 L HN 0.423 nan 8.230 nan 0.000 0.433 103 Q N 0.377 120.237 119.800 0.101 0.000 2.045 103 Q HA -0.331 4.012 4.340 0.005 0.000 0.206 103 Q C 2.137 178.198 176.000 0.102 0.000 0.991 103 Q CA 2.595 58.446 55.803 0.080 0.000 0.851 103 Q CB -0.340 28.418 28.738 0.034 0.000 0.911 103 Q HN 0.604 nan 8.270 nan 0.000 0.418 104 H N 0.240 119.332 119.070 0.036 0.000 2.326 104 H HA 0.049 4.607 4.556 0.003 0.000 0.301 104 H C 2.157 177.523 175.328 0.062 0.000 1.081 104 H CA 2.111 58.178 56.048 0.031 0.000 1.334 104 H CB -0.044 29.729 29.762 0.018 0.000 1.385 104 H HN 0.212 nan 8.280 nan 0.000 0.504 105 R N -0.273 120.147 120.500 -0.133 0.000 2.105 105 R HA -0.086 4.257 4.340 0.005 0.000 0.239 105 R C 2.110 178.479 176.300 0.115 0.000 1.135 105 R CA 1.614 57.647 56.100 -0.112 0.000 0.967 105 R CB -0.203 30.083 30.300 -0.023 0.000 0.861 105 R HN 0.360 nan 8.270 nan 0.000 0.442 106 L N -0.637 120.684 121.223 0.165 0.000 2.558 106 L HA 0.174 4.517 4.340 0.005 0.000 0.225 106 L C 1.015 177.928 176.870 0.072 0.000 1.128 106 L CA 0.302 55.256 54.840 0.191 0.000 0.868 106 L CB 0.230 42.439 42.059 0.250 0.000 1.006 106 L HN 0.438 nan 8.230 nan 0.000 0.454 107 G N 1.216 110.013 108.800 -0.004 0.000 2.176 107 G HA2 -0.288 3.675 3.960 0.005 0.000 0.252 107 G HA3 -0.288 3.675 3.960 0.005 0.000 0.252 107 G C 0.186 175.053 174.900 -0.055 0.000 1.024 107 G CA -0.109 44.968 45.100 -0.039 0.000 0.755 107 G HN 0.293 nan 8.290 nan 0.000 0.507 108 I N 1.088 121.639 120.570 -0.031 0.000 2.575 108 I HA 0.240 4.413 4.170 0.005 0.000 0.285 108 I C -1.421 174.630 176.117 -0.110 0.000 1.085 108 I CA -2.181 59.080 61.300 -0.067 0.000 1.403 108 I CB 0.907 38.903 38.000 -0.007 0.000 1.409 108 I HN -0.074 nan 8.210 nan 0.000 0.557 109 P HA 0.002 nan 4.420 nan 0.000 0.269 109 P C 0.669 177.769 177.300 -0.333 0.000 1.215 109 P CA -0.151 62.748 63.100 -0.336 0.000 0.780 109 P CB 0.397 31.671 31.700 -0.710 0.000 0.898 110 T N -2.608 111.822 114.554 -0.207 0.000 3.113 110 T HA -0.155 4.198 4.350 0.005 0.000 0.263 110 T C 1.284 175.934 174.700 -0.083 0.000 1.143 110 T CA 0.912 62.947 62.100 -0.109 0.000 1.090 110 T CB -1.030 67.816 68.868 -0.036 0.000 0.922 110 T HN 0.570 nan 8.240 nan 0.000 0.521 111 H N 0.297 119.360 119.070 -0.011 0.000 2.547 111 H HA 0.571 5.130 4.556 0.006 0.000 0.266 111 H C 0.793 176.107 175.328 -0.023 0.000 0.988 111 H CA -0.119 55.922 56.048 -0.012 0.000 1.147 111 H CB -0.300 29.462 29.762 0.001 0.000 1.365 111 H HN 0.474 nan 8.280 nan 0.000 0.589 112 A N 1.660 124.406 122.820 -0.123 0.000 2.425 112 A HA 0.451 4.774 4.320 0.005 0.000 0.249 112 A C 0.982 178.443 177.584 -0.206 0.000 1.084 112 A CA 0.132 52.117 52.037 -0.086 0.000 0.781 112 A CB 0.166 19.094 19.000 -0.120 0.000 1.019 112 A HN 0.540 nan 8.150 nan 0.000 0.490 113 G N -0.262 108.275 108.800 -0.438 0.000 2.539 113 G HA2 0.637 4.600 3.960 0.005 0.000 0.258 113 G HA3 0.637 4.600 3.960 0.005 0.000 0.258 113 G C -0.120 174.185 174.900 -0.992 0.000 1.202 113 G CA 0.331 44.837 45.100 -0.990 0.000 0.851 113 G HN 1.870 nan 8.290 nan 0.000 0.556 114 A N 0.409 122.818 122.820 -0.686 0.000 2.540 114 A HA 0.709 5.032 4.320 0.005 0.000 0.297 114 A C -0.962 176.542 177.584 -0.132 0.000 1.056 114 A CA -0.534 51.312 52.037 -0.319 0.000 0.700 114 A CB 1.302 20.212 19.000 -0.150 0.000 1.280 114 A HN 1.929 nan 8.150 nan 0.000 0.398 115 L N -1.187 120.042 121.223 0.009 0.000 2.622 115 L HA 0.872 5.215 4.340 0.005 0.000 0.258 115 L C -1.529 175.394 176.870 0.087 0.000 0.996 115 L CA -0.772 54.107 54.840 0.065 0.000 0.858 115 L CB 1.422 43.548 42.059 0.112 0.000 1.449 115 L HN 0.341 nan 8.230 nan 0.000 0.411 116 D N 0.842 121.285 120.400 0.072 0.000 2.163 116 D HA 0.674 5.317 4.640 0.005 0.000 0.248 116 D C -0.739 175.598 176.300 0.063 0.000 1.035 116 D CA -0.103 53.940 54.000 0.071 0.000 0.872 116 D CB 2.539 43.377 40.800 0.064 0.000 1.183 116 D HN 0.469 nan 8.370 nan 0.000 0.445 117 V N 2.653 122.604 119.914 0.063 0.000 2.495 117 V HA 0.258 4.381 4.120 0.005 0.000 0.298 117 V C 0.112 176.229 176.094 0.038 0.000 1.031 117 V CA -0.934 61.390 62.300 0.040 0.000 0.871 117 V CB 1.793 33.639 31.823 0.039 0.000 0.988 117 V HN 0.420 nan 8.190 nan 0.000 0.432 118 N N 5.800 124.510 118.700 0.017 0.000 2.500 118 N HA 0.546 5.289 4.740 0.005 0.000 0.236 118 N C -1.211 174.298 175.510 -0.001 0.000 1.022 118 N CA 0.071 53.134 53.050 0.022 0.000 0.935 118 N CB 0.395 38.892 38.487 0.016 0.000 1.147 118 N HN 0.663 nan 8.380 nan 0.000 0.512 119 L N 1.011 122.251 121.223 0.028 0.000 2.479 119 L HA 0.609 4.952 4.340 0.005 0.000 0.255 119 L C 0.996 177.916 176.870 0.083 0.000 1.026 119 L CA -0.964 53.893 54.840 0.028 0.000 0.842 119 L CB 2.099 44.156 42.059 -0.003 0.000 1.444 119 L HN 0.475 nan 8.230 nan 0.000 0.409 120 G N -0.900 107.957 108.800 0.095 0.000 3.198 120 G HA2 0.105 4.068 3.960 0.005 0.000 0.203 120 G HA3 0.105 4.068 3.960 0.005 0.000 0.203 120 G C 0.830 175.745 174.900 0.025 0.000 1.950 120 G CA 0.328 45.483 45.100 0.092 0.000 0.798 120 G HN 0.659 nan 8.290 nan 0.000 0.720 121 C N 1.495 120.753 119.300 -0.069 0.000 2.449 121 C HA 0.103 4.566 4.460 0.005 0.000 0.283 121 C C 3.070 177.950 174.990 -0.183 0.000 1.453 121 C CA 1.311 60.115 59.018 -0.357 0.000 1.779 121 C CB -1.028 26.182 27.740 -0.883 0.000 1.779 121 C HN 0.601 nan 8.230 nan 0.000 0.546 122 S N 0.195 115.950 115.700 0.093 0.000 2.575 122 S HA 0.133 4.606 4.470 0.005 0.000 0.215 122 S C 1.767 176.594 174.600 0.379 0.000 0.966 122 S CA 0.793 59.175 58.200 0.304 0.000 0.911 122 S CB -0.309 63.198 63.200 0.511 0.000 0.780 122 S HN 0.542 nan 8.310 nan 0.000 0.514 123 G N 0.847 109.801 108.800 0.256 0.000 2.442 123 G HA2 -0.220 3.743 3.960 0.005 0.000 0.219 123 G HA3 -0.220 3.743 3.960 0.005 0.000 0.219 123 G C 1.163 176.247 174.900 0.306 0.000 1.141 123 G CA 0.903 46.158 45.100 0.258 0.000 0.763 123 G HN 0.551 nan 8.290 nan 0.000 0.554 124 Y N 1.129 121.527 120.300 0.163 0.000 2.163 124 Y HA -0.088 4.465 4.550 0.004 0.000 0.288 124 Y C 2.877 178.894 175.900 0.195 0.000 1.136 124 Y CA 1.339 59.529 58.100 0.151 0.000 1.147 124 Y CB -0.270 38.256 38.460 0.110 0.000 0.987 124 Y HN 0.049 nan 8.280 nan 0.000 0.509 125 V N -0.905 119.159 119.914 0.250 0.000 2.307 125 V HA -0.319 3.803 4.120 0.005 0.000 0.245 125 V C 1.981 178.214 176.094 0.231 0.000 1.045 125 V CA 2.054 64.478 62.300 0.207 0.000 1.024 125 V CB -1.104 30.844 31.823 0.209 0.000 0.651 125 V HN 0.370 nan 8.190 nan 0.000 0.449 126 Y N 1.594 122.023 120.300 0.215 0.000 2.165 126 Y HA -0.149 4.404 4.550 0.005 0.000 0.286 126 Y C 2.576 178.476 175.900 -0.000 0.000 1.155 126 Y CA 1.725 59.895 58.100 0.117 0.000 1.164 126 Y CB -1.113 37.384 38.460 0.062 0.000 0.978 126 Y HN 0.268 nan 8.280 nan 0.000 0.513 127 G N -0.233 108.661 108.800 0.155 0.000 2.440 127 G HA2 -0.244 3.719 3.960 0.005 0.000 0.218 127 G HA3 -0.244 3.719 3.960 0.005 0.000 0.218 127 G C 1.687 176.561 174.900 -0.043 0.000 1.154 127 G CA 1.124 46.246 45.100 0.037 0.000 0.767 127 G HN 0.368 nan 8.290 nan 0.000 0.552 128 L N 1.415 122.590 121.223 -0.080 0.000 2.083 128 L HA -0.125 4.217 4.340 0.005 0.000 0.209 128 L C 3.348 180.229 176.870 0.020 0.000 1.083 128 L CA 1.509 56.338 54.840 -0.018 0.000 0.752 128 L CB -0.429 41.652 42.059 0.035 0.000 0.899 128 L HN 0.468 nan 8.230 nan 0.000 0.433 129 S N 0.154 115.737 115.700 -0.195 0.000 2.368 129 S HA -0.168 4.305 4.470 0.005 0.000 0.225 129 S C 1.948 176.370 174.600 -0.297 0.000 1.030 129 S CA 0.978 58.779 58.200 -0.665 0.000 0.999 129 S CB -0.636 62.036 63.200 -0.881 0.000 0.844 129 S HN 0.372 nan 8.310 nan 0.000 0.459 130 L N 1.343 122.462 121.223 -0.174 0.000 2.027 130 L HA 0.015 4.357 4.340 0.005 0.000 0.206 130 L C 3.289 180.062 176.870 -0.163 0.000 1.074 130 L CA 1.174 55.924 54.840 -0.150 0.000 0.745 130 L CB -0.995 41.003 42.059 -0.102 0.000 0.898 130 L HN 0.481 nan 8.230 nan 0.000 0.433 131 A N 0.301 123.049 122.820 -0.120 0.000 1.877 131 A HA -0.261 4.062 4.320 0.005 0.000 0.216 131 A C 2.421 179.955 177.584 -0.084 0.000 1.186 131 A CA 2.033 54.007 52.037 -0.105 0.000 0.620 131 A CB -0.505 18.468 19.000 -0.045 0.000 0.822 131 A HN 0.336 nan 8.150 nan 0.000 0.443 132 K N -0.574 119.799 120.400 -0.045 0.000 2.032 132 K HA -0.140 4.183 4.320 0.005 0.000 0.209 132 K C 2.061 178.633 176.600 -0.047 0.000 1.048 132 K CA 1.598 57.880 56.287 -0.009 0.000 0.927 132 K CB -0.627 31.916 32.500 0.071 0.000 0.712 132 K HN 0.378 nan 8.250 nan 0.000 0.441 133 G N 1.590 110.335 108.800 -0.091 0.000 2.446 133 G HA2 -0.251 3.712 3.960 0.005 0.000 0.217 133 G HA3 -0.251 3.712 3.960 0.005 0.000 0.217 133 G C 1.551 176.386 174.900 -0.108 0.000 1.168 133 G CA 0.980 46.022 45.100 -0.097 0.000 0.771 133 G HN 0.250 nan 8.290 nan 0.000 0.551 134 L N 0.016 121.139 121.223 -0.166 0.000 2.046 134 L HA -0.077 4.266 4.340 0.005 0.000 0.208 134 L C 3.015 179.818 176.870 -0.112 0.000 1.077 134 L CA 0.482 55.200 54.840 -0.203 0.000 0.747 134 L CB -0.474 41.338 42.059 -0.411 0.000 0.896 134 L HN 0.105 nan 8.230 nan 0.000 0.432 135 V N -0.241 119.624 119.914 -0.081 0.000 2.307 135 V HA -0.240 3.883 4.120 0.005 0.000 0.245 135 V C 2.136 178.217 176.094 -0.021 0.000 1.045 135 V CA 1.747 64.027 62.300 -0.034 0.000 1.024 135 V CB -0.420 31.394 31.823 -0.016 0.000 0.651 135 V HN 0.458 nan 8.190 nan 0.000 0.449 136 E N 0.078 120.265 120.200 -0.022 0.000 2.481 136 E HA -0.074 4.279 4.350 0.005 0.000 0.195 136 E C 1.793 178.385 176.600 -0.013 0.000 1.047 136 E CA 1.133 57.527 56.400 -0.010 0.000 0.867 136 E CB -0.037 29.663 29.700 0.000 0.000 0.858 136 E HN 0.786 nan 8.360 nan 0.000 0.513 137 T N -3.306 111.234 114.554 -0.023 0.000 3.069 137 T HA 0.288 4.640 4.350 0.005 0.000 0.252 137 T C 1.464 176.157 174.700 -0.012 0.000 1.053 137 T CA 0.223 62.311 62.100 -0.019 0.000 0.964 137 T CB 0.689 69.540 68.868 -0.028 0.000 1.005 137 T HN 0.179 nan 8.240 nan 0.000 0.532 138 G N 0.989 109.782 108.800 -0.010 0.000 2.148 138 G HA2 -0.217 3.746 3.960 0.005 0.000 0.254 138 G HA3 -0.217 3.746 3.960 0.005 0.000 0.254 138 G C 1.033 175.939 174.900 0.010 0.000 0.981 138 G CA 0.036 45.136 45.100 0.001 0.000 0.670 138 G HN 1.048 nan 8.290 nan 0.000 0.528 139 A N -1.018 121.802 122.820 0.001 0.000 2.067 139 A HA 0.711 5.034 4.320 0.005 0.000 0.217 139 A C 1.417 179.044 177.584 0.071 0.000 1.156 139 A CA 1.984 54.038 52.037 0.027 0.000 0.683 139 A CB 0.011 19.006 19.000 -0.009 0.000 0.808 139 A HN 2.297 nan 8.150 nan 0.000 0.455 140 A N -1.757 121.088 122.820 0.041 0.000 2.589 140 A HA 0.687 5.010 4.320 0.005 0.000 0.296 140 A C 0.267 177.884 177.584 0.055 0.000 1.062 140 A CA -0.612 51.478 52.037 0.088 0.000 0.686 140 A CB 0.798 19.858 19.000 0.102 0.000 1.282 140 A HN 0.161 nan 8.150 nan 0.000 0.404 141 R N -0.291 120.253 120.500 0.074 0.000 2.307 141 R HA 0.218 4.560 4.340 0.005 0.000 0.200 141 R C -0.200 176.138 176.300 0.064 0.000 0.893 141 R CA 0.746 56.878 56.100 0.054 0.000 1.042 141 R CB 0.841 31.168 30.300 0.045 0.000 1.059 141 R HN 0.626 nan 8.270 nan 0.000 0.530 142 C N 1.492 120.849 119.300 0.094 0.000 3.078 142 C HA 0.368 4.830 4.460 0.005 0.000 0.320 142 C C -0.672 174.403 174.990 0.141 0.000 1.039 142 C CA -0.617 58.463 59.018 0.104 0.000 1.386 142 C CB 0.122 27.923 27.740 0.102 0.000 1.836 142 C HN -0.012 nan 8.230 nan 0.000 0.514 143 V N 6.067 126.055 119.914 0.123 0.000 2.406 143 V HA 0.311 4.433 4.120 0.005 0.000 0.272 143 V C 0.190 176.374 176.094 0.151 0.000 1.043 143 V CA -0.310 62.081 62.300 0.152 0.000 0.915 143 V CB 1.343 33.209 31.823 0.072 0.000 0.988 143 V HN 0.705 nan 8.190 nan 0.000 0.466 144 L N 7.081 128.415 121.223 0.184 0.000 2.282 144 L HA 0.465 4.808 4.340 0.005 0.000 0.287 144 L C -0.490 176.467 176.870 0.146 0.000 1.075 144 L CA -0.090 54.845 54.840 0.159 0.000 0.839 144 L CB 0.847 43.012 42.059 0.177 0.000 1.219 144 L HN 0.624 nan 8.230 nan 0.000 0.434 145 L N 6.487 127.785 121.223 0.126 0.000 2.261 145 L HA 0.496 4.839 4.340 0.005 0.000 0.289 145 L C -1.081 175.874 176.870 0.142 0.000 1.059 145 L CA 0.128 55.045 54.840 0.129 0.000 0.816 145 L CB 0.570 42.688 42.059 0.098 0.000 1.191 145 L HN 0.522 nan 8.230 nan 0.000 0.431 146 L N 4.646 125.947 121.223 0.130 0.000 2.329 146 L HA 0.671 5.014 4.340 0.005 0.000 0.279 146 L C 0.132 177.082 176.870 0.134 0.000 1.014 146 L CA -0.624 54.283 54.840 0.112 0.000 0.814 146 L CB 1.947 44.054 42.059 0.081 0.000 1.257 146 L HN 0.680 nan 8.230 nan 0.000 0.424 147 T N -0.132 114.499 114.554 0.129 0.000 2.863 147 T HA 0.894 5.247 4.350 0.005 0.000 0.285 147 T C -0.596 174.155 174.700 0.084 0.000 1.009 147 T CA -0.780 61.393 62.100 0.122 0.000 0.989 147 T CB 2.243 71.193 68.868 0.137 0.000 1.004 147 T HN 0.811 nan 8.240 nan 0.000 0.455 148 A N 2.449 125.318 122.820 0.081 0.000 2.532 148 A HA 0.686 5.009 4.320 0.005 0.000 0.296 148 A C -1.677 175.951 177.584 0.074 0.000 1.058 148 A CA -0.833 51.246 52.037 0.070 0.000 0.729 148 A CB 1.455 20.499 19.000 0.072 0.000 1.285 148 A HN 0.832 nan 8.150 nan 0.000 0.396 149 D N 1.267 121.703 120.400 0.060 0.000 2.756 149 D HA 0.606 5.249 4.640 0.005 0.000 0.226 149 D C -0.724 175.612 176.300 0.059 0.000 1.186 149 D CA 0.129 54.178 54.000 0.082 0.000 0.845 149 D CB 2.316 43.143 40.800 0.044 0.000 1.610 149 D HN 0.652 nan 8.370 nan 0.000 0.465 150 T N -0.717 113.872 114.554 0.059 0.000 3.504 150 T HA 0.151 4.504 4.350 0.005 0.000 0.286 150 T C 0.596 175.195 174.700 -0.168 0.000 1.530 150 T CA -0.500 61.581 62.100 -0.032 0.000 1.652 150 T CB -0.477 68.353 68.868 -0.064 0.000 0.895 150 T HN 0.159 nan 8.240 nan 0.000 0.674 151 Y N 2.295 122.397 120.300 -0.330 0.000 2.315 151 Y HA -0.162 4.391 4.550 0.004 0.000 0.288 151 Y C 2.861 178.460 175.900 -0.501 0.000 1.154 151 Y CA 1.152 58.934 58.100 -0.530 0.000 1.229 151 Y CB -0.565 37.655 38.460 -0.400 0.000 0.980 151 Y HN 0.737 nan 8.280 nan 0.000 0.540 152 S N -0.222 115.406 115.700 -0.120 0.000 2.402 152 S HA -0.257 4.215 4.470 0.005 0.000 0.233 152 S C 1.791 176.297 174.600 -0.157 0.000 1.030 152 S CA 1.453 59.605 58.200 -0.078 0.000 1.003 152 S CB -0.441 62.742 63.200 -0.029 0.000 0.813 152 S HN 0.489 nan 8.310 nan 0.000 0.477 153 K N 0.544 120.754 120.400 -0.316 0.000 2.439 153 K HA -0.015 4.308 4.320 0.005 0.000 0.197 153 K C 0.602 177.095 176.600 -0.179 0.000 1.041 153 K CA 1.181 57.317 56.287 -0.252 0.000 0.970 153 K CB -0.203 32.147 32.500 -0.250 0.000 0.773 153 K HN 0.922 nan 8.250 nan 0.000 0.479 154 Y N -1.170 119.117 120.300 -0.021 0.000 2.719 154 Y HA 0.374 4.926 4.550 0.004 0.000 0.251 154 Y C -0.180 175.791 175.900 0.118 0.000 1.159 154 Y CA -0.916 57.180 58.100 -0.006 0.000 1.166 154 Y CB -0.196 38.185 38.460 -0.132 0.000 1.219 154 Y HN -0.248 nan 8.280 nan 0.000 0.551 155 L N 2.324 123.669 121.223 0.203 0.000 2.305 155 L HA 0.276 4.619 4.340 0.005 0.000 0.281 155 L C 0.464 177.439 176.870 0.176 0.000 1.085 155 L CA -0.685 54.283 54.840 0.212 0.000 0.813 155 L CB 0.613 42.765 42.059 0.155 0.000 1.157 155 L HN 0.362 nan 8.230 nan 0.000 0.436 156 H N 5.202 124.233 119.070 -0.065 0.000 2.764 156 H HA 0.076 4.637 4.556 0.007 0.000 0.341 156 H C -1.820 173.442 175.328 -0.110 0.000 1.072 156 H CA -1.319 54.495 56.048 -0.389 0.000 1.444 156 H CB 1.827 31.265 29.762 -0.540 0.000 1.458 156 H HN 0.361 nan 8.280 nan 0.000 0.572 157 P HA -0.131 nan 4.420 nan 0.000 0.217 157 P C 0.973 178.404 177.300 0.218 0.000 1.148 157 P CA 1.296 64.373 63.100 -0.037 0.000 0.828 157 P CB 0.210 31.820 31.700 -0.150 0.000 0.783 158 L N -1.750 119.713 121.223 0.399 0.000 2.818 158 L HA 0.209 4.552 4.340 0.005 0.000 0.243 158 L C 0.495 177.393 176.870 0.047 0.000 1.185 158 L CA -0.144 54.874 54.840 0.298 0.000 0.988 158 L CB -0.070 42.136 42.059 0.244 0.000 1.292 158 L HN -0.169 nan 8.230 nan 0.000 0.519 159 D N 0.958 121.395 120.400 0.061 0.000 2.479 159 D HA 0.096 4.739 4.640 0.005 0.000 0.218 159 D C 0.986 177.172 176.300 -0.190 0.000 1.131 159 D CA -0.021 53.940 54.000 -0.065 0.000 0.916 159 D CB 0.894 41.714 40.800 0.034 0.000 1.022 159 D HN 0.105 nan 8.370 nan 0.000 0.515 160 K N 0.596 120.689 120.400 -0.512 0.000 2.148 160 K HA -0.125 4.198 4.320 0.005 0.000 0.204 160 K C 2.025 178.264 176.600 -0.602 0.000 1.050 160 K CA 1.114 56.885 56.287 -0.860 0.000 0.942 160 K CB 0.035 31.666 32.500 -1.448 0.000 0.724 160 K HN 0.327 nan 8.250 nan 0.000 0.446 161 S N 0.960 116.417 115.700 -0.405 0.000 2.399 161 S HA -0.131 4.342 4.470 0.005 0.000 0.231 161 S C 2.159 176.675 174.600 -0.139 0.000 1.022 161 S CA 1.344 59.388 58.200 -0.260 0.000 0.983 161 S CB -0.643 62.489 63.200 -0.114 0.000 0.803 161 S HN 0.228 nan 8.310 nan 0.000 0.480 162 V N -1.239 118.659 119.914 -0.028 0.000 2.922 162 V HA 0.323 4.445 4.120 0.005 0.000 0.242 162 V C 2.434 178.634 176.094 0.176 0.000 1.094 162 V CA 0.319 62.721 62.300 0.170 0.000 1.106 162 V CB -0.847 31.201 31.823 0.374 0.000 0.799 162 V HN 0.258 nan 8.190 nan 0.000 0.474 163 R N 1.730 122.289 120.500 0.099 0.000 2.148 163 R HA -0.073 4.270 4.340 0.005 0.000 0.227 163 R C 2.409 178.742 176.300 0.055 0.000 1.103 163 R CA 1.868 58.041 56.100 0.122 0.000 0.983 163 R CB -0.636 29.763 30.300 0.165 0.000 0.874 163 R HN 0.801 nan 8.270 nan 0.000 0.451 164 T N -1.710 112.817 114.554 -0.046 0.000 3.035 164 T HA 0.034 4.387 4.350 0.005 0.000 0.268 164 T C 1.809 176.450 174.700 -0.098 0.000 1.109 164 T CA 0.613 62.666 62.100 -0.078 0.000 1.119 164 T CB 0.045 68.802 68.868 -0.186 0.000 0.900 164 T HN 0.112 nan 8.240 nan 0.000 0.503 165 L N -1.588 119.541 121.223 -0.157 0.000 2.262 165 L HA 0.418 4.761 4.340 0.005 0.000 0.197 165 L C 0.261 176.943 176.870 -0.313 0.000 1.073 165 L CA 0.013 54.658 54.840 -0.324 0.000 0.800 165 L CB 0.039 41.728 42.059 -0.617 0.000 0.987 165 L HN 0.166 nan 8.230 nan 0.000 0.470 166 F N 0.417 120.386 119.950 0.032 0.000 2.396 166 F HA 0.502 5.032 4.527 0.006 0.000 0.343 166 F C 0.870 176.676 175.800 0.010 0.000 1.104 166 F CA -0.632 57.386 58.000 0.030 0.000 1.161 166 F CB 0.922 39.992 39.000 0.115 0.000 1.146 166 F HN -0.191 nan 8.300 nan 0.000 0.522 167 G N 1.537 110.446 108.800 0.182 0.000 2.537 167 G HA2 0.510 4.473 3.960 0.005 0.000 0.308 167 G HA3 0.510 4.473 3.960 0.005 0.000 0.308 167 G C -1.543 173.399 174.900 0.071 0.000 1.237 167 G CA -0.760 44.395 45.100 0.091 0.000 0.968 167 G HN 0.407 nan 8.290 nan 0.000 0.481 168 D N -0.760 119.662 120.400 0.036 0.000 2.229 168 D HA 0.705 5.348 4.640 0.005 0.000 0.249 168 D C 0.530 176.831 176.300 0.003 0.000 1.027 168 D CA 0.390 54.402 54.000 0.019 0.000 0.923 168 D CB 1.833 42.640 40.800 0.012 0.000 1.174 168 D HN 0.792 nan 8.370 nan 0.000 0.443 169 G N -1.255 107.551 108.800 0.010 0.000 2.328 169 G HA2 0.632 4.595 3.960 0.005 0.000 0.295 169 G HA3 0.632 4.595 3.960 0.005 0.000 0.295 169 G C -1.951 172.971 174.900 0.036 0.000 1.413 169 G CA -0.161 44.942 45.100 0.006 0.000 0.817 169 G HN 0.626 nan 8.290 nan 0.000 0.546 170 A N -0.805 122.045 122.820 0.051 0.000 2.594 170 A HA 1.050 5.373 4.320 0.005 0.000 0.291 170 A C -0.155 177.455 177.584 0.044 0.000 1.105 170 A CA 0.300 52.375 52.037 0.064 0.000 0.694 170 A CB 1.567 20.627 19.000 0.101 0.000 1.291 170 A HN 2.456 nan 8.150 nan 0.000 0.410 171 S N -0.684 115.037 115.700 0.034 0.000 2.607 171 S HA 0.895 5.368 4.470 0.005 0.000 0.273 171 S C -0.761 173.856 174.600 0.029 0.000 1.148 171 S CA -0.076 58.134 58.200 0.016 0.000 0.833 171 S CB 1.619 64.805 63.200 -0.024 0.000 1.130 171 S HN 2.436 nan 8.310 nan 0.000 0.470 172 A N 1.239 124.066 122.820 0.011 0.000 2.381 172 A HA 0.790 5.113 4.320 0.005 0.000 0.299 172 A C -0.502 177.112 177.584 0.050 0.000 1.049 172 A CA -0.654 51.383 52.037 0.001 0.000 0.715 172 A CB 1.465 20.391 19.000 -0.123 0.000 1.222 172 A HN 0.826 nan 8.150 nan 0.000 0.428 173 T N 1.713 116.337 114.554 0.116 0.000 2.841 173 T HA 0.665 5.017 4.350 0.005 0.000 0.283 173 T C -0.091 174.681 174.700 0.120 0.000 1.000 173 T CA -0.031 62.162 62.100 0.155 0.000 0.977 173 T CB 1.661 70.695 68.868 0.277 0.000 0.979 173 T HN 1.207 nan 8.240 nan 0.000 0.446 174 A N 2.839 125.725 122.820 0.110 0.000 2.249 174 A HA 0.673 4.995 4.320 0.005 0.000 0.314 174 A C -0.293 177.344 177.584 0.089 0.000 1.290 174 A CA -0.560 51.541 52.037 0.107 0.000 0.893 174 A CB 0.322 19.390 19.000 0.113 0.000 1.165 174 A HN 0.685 nan 8.150 nan 0.000 0.530 175 V N 5.248 125.210 119.914 0.079 0.000 2.328 175 V HA 0.443 4.566 4.120 0.005 0.000 0.278 175 V C 0.100 176.223 176.094 0.048 0.000 1.021 175 V CA -0.157 62.176 62.300 0.055 0.000 0.838 175 V CB 0.436 32.283 31.823 0.039 0.000 0.999 175 V HN 0.804 nan 8.190 nan 0.000 0.447 176 I N 1.893 122.484 120.570 0.035 0.000 2.910 176 I HA 0.986 5.159 4.170 0.005 0.000 0.310 176 I C 0.269 176.397 176.117 0.018 0.000 1.043 176 I CA -1.078 60.241 61.300 0.032 0.000 1.053 176 I CB 2.077 40.095 38.000 0.031 0.000 1.242 176 I HN 0.515 nan 8.210 nan 0.000 0.452 177 A N 3.133 125.964 122.820 0.018 0.000 2.409 177 A HA 0.490 4.812 4.320 0.005 0.000 0.262 177 A C -0.183 177.404 177.584 0.004 0.000 1.113 177 A CA -0.182 51.862 52.037 0.010 0.000 0.790 177 A CB 0.141 19.148 19.000 0.012 0.000 1.046 177 A HN 0.763 nan 8.150 nan 0.000 0.496 178 E N 0.283 120.482 120.200 -0.001 0.000 2.312 178 E HA 0.541 4.894 4.350 0.005 0.000 0.267 178 E C -0.223 176.374 176.600 -0.005 0.000 0.894 178 E CA -0.373 56.023 56.400 -0.006 0.000 0.773 178 E CB 1.586 31.277 29.700 -0.015 0.000 1.241 178 E HN 0.874 nan 8.360 nan 0.000 0.432 179 H N -0.658 118.408 119.070 -0.007 0.000 2.473 179 H HA 0.764 5.323 4.556 0.005 0.000 0.327 179 H C 0.422 175.745 175.328 -0.008 0.000 1.105 179 H CA -0.224 55.821 56.048 -0.006 0.000 1.280 179 H CB 1.614 31.374 29.762 -0.005 0.000 1.450 179 H HN 0.714 nan 8.280 nan 0.000 0.492 180 G N -0.997 107.799 108.800 -0.006 0.000 2.340 180 G HA2 0.524 4.487 3.960 0.005 0.000 0.300 180 G HA3 0.524 4.487 3.960 0.005 0.000 0.300 180 G C -0.465 174.432 174.900 -0.005 0.000 1.488 180 G CA 0.253 45.349 45.100 -0.007 0.000 0.878 180 G HN 1.259 nan 8.290 nan 0.000 0.618 181 E N -0.534 119.663 120.200 -0.006 0.000 2.698 181 E HA 0.637 4.990 4.350 0.005 0.000 0.242 181 E C -0.326 176.271 176.600 -0.005 0.000 1.243 181 E CA -0.143 56.255 56.400 -0.004 0.000 1.483 181 E CB 0.868 30.566 29.700 -0.003 0.000 1.495 181 E HN 1.554 nan 8.360 nan 0.000 0.440 182 L N -0.984 120.235 121.223 -0.006 0.000 2.565 182 L HA 0.372 4.715 4.340 0.005 0.000 0.261 182 L C -0.816 176.049 176.870 -0.008 0.000 0.932 182 L CA -0.491 54.344 54.840 -0.008 0.000 0.878 182 L CB 2.667 44.719 42.059 -0.012 0.000 1.333 182 L HN 0.221 nan 8.230 nan 0.000 0.409 183 E N 3.946 124.141 120.200 -0.008 0.000 2.104 183 E HA 0.173 4.526 4.350 0.005 0.000 0.278 183 E C 0.213 176.805 176.600 -0.013 0.000 1.127 183 E CA -0.249 56.148 56.400 -0.005 0.000 0.897 183 E CB 0.632 30.329 29.700 -0.006 0.000 1.043 183 E HN 0.487 nan 8.360 nan 0.000 0.410 184 R N 3.182 123.678 120.500 -0.008 0.000 2.173 184 R HA 0.206 4.549 4.340 0.005 0.000 0.208 184 R C 0.389 176.684 176.300 -0.009 0.000 1.035 184 R CA 0.563 56.656 56.100 -0.011 0.000 1.004 184 R CB 0.244 30.535 30.300 -0.016 0.000 0.917 184 R HN 0.521 nan 8.270 nan 0.000 0.462 185 I N 0.097 120.667 120.570 0.001 0.000 2.447 185 I HA 0.425 4.598 4.170 0.005 0.000 0.287 185 I C 0.009 176.112 176.117 -0.024 0.000 1.023 185 I CA -0.504 60.790 61.300 -0.010 0.000 1.083 185 I CB 2.220 40.264 38.000 0.074 0.000 1.245 185 I HN 0.216 nan 8.210 nan 0.000 0.434 186 G N 6.582 115.240 108.800 -0.237 0.000 2.497 186 G HA2 -0.022 3.941 3.960 0.005 0.000 0.686 186 G HA3 -0.022 3.941 3.960 0.005 0.000 0.686 186 G C -3.329 171.449 174.900 -0.204 0.000 1.288 186 G CA -1.073 43.859 45.100 -0.281 0.000 0.899 186 G HN 0.389 nan 8.290 nan 0.000 0.608 187 P HA 0.714 nan 4.420 nan 0.000 0.289 187 P C -0.667 176.425 177.300 -0.348 0.000 1.299 187 P CA -0.381 62.651 63.100 -0.114 0.000 0.766 187 P CB 0.589 32.260 31.700 -0.048 0.000 1.226 188 F N -1.301 118.503 119.950 -0.243 0.000 2.561 188 F HA 0.444 4.974 4.527 0.004 0.000 0.321 188 F C 0.284 175.726 175.800 -0.596 0.000 1.065 188 F CA -0.740 56.969 58.000 -0.485 0.000 0.934 188 F CB 2.039 40.598 39.000 -0.734 0.000 1.215 188 F HN 0.077 nan 8.300 nan 0.000 0.471 189 V N -0.287 119.345 119.914 -0.470 0.000 2.769 189 V HA 0.711 4.834 4.120 0.005 0.000 0.312 189 V C -1.252 174.461 176.094 -0.635 0.000 1.061 189 V CA -0.984 61.055 62.300 -0.435 0.000 0.931 189 V CB 1.775 33.517 31.823 -0.136 0.000 1.010 189 V HN 0.563 nan 8.190 nan 0.000 0.433 190 F N 1.192 121.083 119.950 -0.098 0.000 2.593 190 F HA 0.995 5.525 4.527 0.005 0.000 0.320 190 F C 0.708 176.250 175.800 -0.431 0.000 1.060 190 F CA -0.378 57.473 58.000 -0.249 0.000 0.940 190 F CB 2.544 41.448 39.000 -0.160 0.000 1.268 190 F HN 0.991 nan 8.300 nan 0.000 0.475 191 G N -0.100 108.345 108.800 -0.592 0.000 2.746 191 G HA2 0.600 4.563 3.960 0.005 0.000 0.297 191 G HA3 0.600 4.563 3.960 0.005 0.000 0.297 191 G C -1.839 172.391 174.900 -1.118 0.000 1.426 191 G CA -0.766 43.424 45.100 -1.516 0.000 0.989 191 G HN 0.564 nan 8.290 nan 0.000 0.520 192 T N 0.890 115.020 114.554 -0.706 0.000 3.032 192 T HA 0.537 4.890 4.350 0.005 0.000 0.312 192 T C -1.861 172.925 174.700 0.143 0.000 1.078 192 T CA -0.518 61.499 62.100 -0.138 0.000 1.028 192 T CB 2.079 70.913 68.868 -0.058 0.000 1.091 192 T HN 0.509 nan 8.240 nan 0.000 0.457 193 D N 1.579 122.204 120.400 0.374 0.000 2.330 193 D HA 0.347 4.990 4.640 0.005 0.000 0.249 193 D C 1.227 177.604 176.300 0.128 0.000 1.306 193 D CA -0.448 53.752 54.000 0.334 0.000 0.956 193 D CB 0.773 41.906 40.800 0.555 0.000 1.261 193 D HN 0.674 nan 8.370 nan 0.000 0.544 194 G N 2.208 111.036 108.800 0.047 0.000 2.559 194 G HA2 -0.210 3.753 3.960 0.005 0.000 0.216 194 G HA3 -0.210 3.753 3.960 0.005 0.000 0.216 194 G C 1.384 176.224 174.900 -0.099 0.000 1.126 194 G CA 0.204 45.282 45.100 -0.036 0.000 0.778 194 G HN 0.413 nan 8.290 nan 0.000 0.543 195 R N -0.036 120.416 120.500 -0.081 0.000 2.193 195 R HA -0.021 4.322 4.340 0.005 0.000 0.229 195 R C 2.598 178.729 176.300 -0.281 0.000 1.110 195 R CA 0.744 56.778 56.100 -0.109 0.000 0.988 195 R CB -0.159 30.127 30.300 -0.024 0.000 0.871 195 R HN 0.304 nan 8.270 nan 0.000 0.458 196 G N 0.351 108.785 108.800 -0.611 0.000 2.813 196 G HA2 -0.047 3.916 3.960 0.005 0.000 0.209 196 G HA3 -0.047 3.916 3.960 0.005 0.000 0.209 196 G C 1.443 175.893 174.900 -0.750 0.000 1.150 196 G CA 0.444 44.711 45.100 -1.388 0.000 0.785 196 G HN 0.318 nan 8.290 nan 0.000 0.535 197 A N 2.093 124.688 122.820 -0.376 0.000 1.903 197 A HA -0.076 4.247 4.320 0.005 0.000 0.219 197 A C 0.610 178.131 177.584 -0.105 0.000 1.191 197 A CA 1.918 53.845 52.037 -0.183 0.000 0.638 197 A CB -1.203 17.731 19.000 -0.111 0.000 0.823 197 A HN 0.366 nan 8.150 nan 0.000 0.451 198 P HA -0.033 nan 4.420 nan 0.000 0.230 198 P C 0.519 177.902 177.300 0.138 0.000 1.158 198 P CA 0.785 63.898 63.100 0.021 0.000 0.769 198 P CB -0.067 31.636 31.700 0.005 0.000 0.807 199 N N -0.998 117.731 118.700 0.048 0.000 2.412 199 N HA 0.070 4.813 4.740 0.005 0.000 0.184 199 N C -0.022 175.519 175.510 0.052 0.000 1.101 199 N CA 0.449 53.561 53.050 0.103 0.000 0.881 199 N CB 0.264 38.819 38.487 0.114 0.000 0.969 199 N HN 0.110 nan 8.380 nan 0.000 0.459 200 L N 0.924 122.187 121.223 0.067 0.000 2.680 200 L HA 0.518 4.861 4.340 0.005 0.000 0.260 200 L C -1.624 175.275 176.870 0.048 0.000 0.975 200 L CA -0.347 54.536 54.840 0.072 0.000 0.920 200 L CB 1.153 43.306 42.059 0.157 0.000 1.234 200 L HN -0.090 nan 8.230 nan 0.000 0.429 201 I N 3.681 124.276 120.570 0.041 0.000 2.785 201 I HA 0.498 4.671 4.170 0.005 0.000 0.293 201 I C -1.466 174.617 176.117 -0.058 0.000 1.446 201 I CA -0.577 60.718 61.300 -0.008 0.000 1.028 201 I CB 2.342 40.363 38.000 0.035 0.000 1.349 201 I HN 0.158 nan 8.210 nan 0.000 0.438 202 V N 7.962 127.767 119.914 -0.181 0.000 2.294 202 V HA 0.258 4.381 4.120 0.005 0.000 0.272 202 V C 0.882 176.881 176.094 -0.158 0.000 1.027 202 V CA -0.317 61.848 62.300 -0.226 0.000 0.823 202 V CB 0.994 32.525 31.823 -0.486 0.000 1.030 202 V HN 0.801 nan 8.190 nan 0.000 0.457 203 K N 3.864 124.209 120.400 -0.092 0.000 2.031 203 K HA 0.137 4.460 4.320 0.005 0.000 0.205 203 K C 0.887 177.431 176.600 -0.092 0.000 1.049 203 K CA 1.205 57.446 56.287 -0.076 0.000 0.939 203 K CB 0.175 32.644 32.500 -0.052 0.000 0.717 203 K HN 0.737 nan 8.250 nan 0.000 0.438 204 A N -0.829 121.931 122.820 -0.100 0.000 2.325 204 A HA 0.570 4.893 4.320 0.005 0.000 0.333 204 A C 0.487 177.983 177.584 -0.147 0.000 1.155 204 A CA -0.001 51.971 52.037 -0.108 0.000 0.814 204 A CB 1.442 20.393 19.000 -0.080 0.000 1.206 204 A HN 0.479 nan 8.150 nan 0.000 0.482 205 G N 0.035 108.735 108.800 -0.165 0.000 2.480 205 G HA2 -0.102 3.861 3.960 0.005 0.000 0.193 205 G HA3 -0.102 3.861 3.960 0.005 0.000 0.193 205 G C 0.281 175.008 174.900 -0.289 0.000 1.004 205 G CA 0.225 45.207 45.100 -0.198 0.000 0.696 205 G HN 0.610 nan 8.290 nan 0.000 0.478 206 L N -1.281 119.751 121.223 -0.318 0.000 2.760 206 L HA 0.650 4.993 4.340 0.005 0.000 0.213 206 L C 1.461 177.970 176.870 -0.600 0.000 2.003 206 L CA -0.590 53.918 54.840 -0.554 0.000 2.737 206 L CB 0.108 41.986 42.059 -0.301 0.000 2.794 206 L HN -0.001 nan 8.230 nan 0.000 0.633 207 F N -0.537 119.393 119.950 -0.033 0.000 2.714 207 F HA 0.132 4.663 4.527 0.005 0.000 0.294 207 F C 2.275 178.058 175.800 -0.028 0.000 1.120 207 F CA -0.056 57.928 58.000 -0.027 0.000 1.398 207 F CB -0.207 38.780 39.000 -0.022 0.000 1.120 207 F HN 0.205 nan 8.300 nan 0.000 0.589 208 R N 1.522 122.073 120.500 0.085 0.000 2.073 208 R HA -0.049 4.294 4.340 0.005 0.000 0.229 208 R C 0.274 176.575 176.300 0.002 0.000 1.120 208 R CA 1.442 57.564 56.100 0.037 0.000 0.967 208 R CB -0.175 30.131 30.300 0.011 0.000 0.862 208 R HN 0.255 nan 8.270 nan 0.000 0.436 209 E N 0.448 120.627 120.200 -0.035 0.000 2.731 209 E HA 0.297 4.649 4.350 0.005 0.000 0.248 209 E C -2.540 174.011 176.600 -0.081 0.000 1.084 209 E CA -2.519 53.852 56.400 -0.048 0.000 0.776 209 E CB 1.162 30.833 29.700 -0.048 0.000 1.404 209 E HN 0.078 nan 8.360 nan 0.000 0.395 210 P HA -0.035 nan 4.420 nan 0.000 0.268 210 P C -0.705 176.547 177.300 -0.081 0.000 1.208 210 P CA 0.051 63.087 63.100 -0.107 0.000 0.777 210 P CB 0.551 32.209 31.700 -0.071 0.000 0.875 211 K N 1.222 121.568 120.400 -0.091 0.000 2.485 211 K HA 0.294 4.617 4.320 0.005 0.000 0.277 211 K C 0.636 177.210 176.600 -0.043 0.000 0.990 211 K CA 0.449 56.696 56.287 -0.068 0.000 0.994 211 K CB 0.107 32.563 32.500 -0.073 0.000 0.906 211 K HN 0.621 nan 8.250 nan 0.000 0.488 212 S N 0.173 115.855 115.700 -0.030 0.000 2.776 212 S HA 0.502 4.974 4.470 0.005 0.000 0.292 212 S C 0.668 175.262 174.600 -0.009 0.000 1.187 212 S CA -0.419 57.771 58.200 -0.017 0.000 0.834 212 S CB 1.165 64.357 63.200 -0.014 0.000 1.199 212 S HN 0.481 nan 8.310 nan 0.000 0.514 213 A N 0.904 123.722 122.820 -0.003 0.000 1.877 213 A HA -0.057 4.265 4.320 0.005 0.000 0.216 213 A C 1.632 179.222 177.584 0.009 0.000 1.186 213 A CA 2.103 54.141 52.037 0.002 0.000 0.620 213 A CB -1.377 17.625 19.000 0.002 0.000 0.822 213 A HN 0.818 nan 8.150 nan 0.000 0.443 214 D N 0.052 120.460 120.400 0.013 0.000 2.144 214 D HA -0.128 4.515 4.640 0.005 0.000 0.199 214 D C 2.418 178.743 176.300 0.042 0.000 0.984 214 D CA 1.810 55.829 54.000 0.031 0.000 0.834 214 D CB -0.359 40.456 40.800 0.025 0.000 0.955 214 D HN 0.597 nan 8.370 nan 0.000 0.465 215 S N 0.109 115.820 115.700 0.019 0.000 2.453 215 S HA 0.060 4.533 4.470 0.005 0.000 0.231 215 S C 1.904 176.523 174.600 0.032 0.000 1.005 215 S CA 0.787 58.998 58.200 0.018 0.000 0.949 215 S CB 0.065 63.256 63.200 -0.015 0.000 0.774 215 S HN 0.201 nan 8.310 nan 0.000 0.510 216 A N 1.259 124.094 122.820 0.026 0.000 2.218 216 A HA 0.310 4.632 4.320 0.005 0.000 0.209 216 A C 1.063 178.667 177.584 0.033 0.000 1.168 216 A CA -0.463 51.597 52.037 0.039 0.000 0.804 216 A CB -0.201 18.813 19.000 0.023 0.000 0.834 216 A HN 0.498 nan 8.150 nan 0.000 0.482 217 R N 1.529 122.029 120.500 0.000 0.000 2.489 217 R HA 0.209 4.552 4.340 0.005 0.000 0.287 217 R C -0.640 175.515 176.300 -0.242 0.000 1.053 217 R CA 0.133 56.165 56.100 -0.114 0.000 1.036 217 R CB 0.471 30.707 30.300 -0.108 0.000 0.966 217 R HN 0.480 nan 8.270 nan 0.000 0.432 218 E N 2.860 122.884 120.200 -0.294 0.000 2.313 218 E HA 0.145 4.498 4.350 0.005 0.000 0.276 218 E C -0.461 175.805 176.600 -0.557 0.000 1.031 218 E CA -0.189 56.033 56.400 -0.296 0.000 0.857 218 E CB 0.958 30.568 29.700 -0.150 0.000 1.040 218 E HN 0.435 nan 8.360 nan 0.000 0.408 219 H N 1.572 120.590 119.070 -0.085 0.000 2.771 219 H HA 0.205 4.764 4.556 0.005 0.000 0.361 219 H C -0.922 174.354 175.328 -0.087 0.000 1.108 219 H CA -0.561 55.445 56.048 -0.069 0.000 1.201 219 H CB 1.794 31.521 29.762 -0.058 0.000 1.681 219 H HN 0.543 nan 8.280 nan 0.000 0.534 220 E N 2.849 123.080 120.200 0.052 0.000 2.156 220 E HA 0.134 4.486 4.350 0.005 0.000 0.279 220 E C -0.699 175.919 176.600 0.030 0.000 0.965 220 E CA -0.753 55.654 56.400 0.012 0.000 0.789 220 E CB 0.988 30.689 29.700 0.001 0.000 1.098 220 E HN 0.627 nan 8.360 nan 0.000 0.397 221 D N 2.970 123.385 120.400 0.025 0.000 2.451 221 D HA 0.160 4.803 4.640 0.005 0.000 0.259 221 D C 0.700 177.020 176.300 0.033 0.000 1.201 221 D CA -0.261 53.760 54.000 0.034 0.000 1.028 221 D CB 0.762 41.596 40.800 0.056 0.000 1.095 221 D HN 0.337 nan 8.370 nan 0.000 0.539 222 A N -0.490 122.352 122.820 0.037 0.000 2.172 222 A HA -0.030 4.293 4.320 0.005 0.000 0.216 222 A C 1.739 179.347 177.584 0.041 0.000 1.154 222 A CA 0.894 52.952 52.037 0.034 0.000 0.701 222 A CB -0.599 18.419 19.000 0.031 0.000 0.789 222 A HN 0.412 nan 8.150 nan 0.000 0.465 223 S N -1.702 114.030 115.700 0.052 0.000 2.540 223 S HA 0.388 4.861 4.470 0.005 0.000 0.218 223 S C 1.330 175.977 174.600 0.079 0.000 0.977 223 S CA 0.589 58.833 58.200 0.074 0.000 0.918 223 S CB 0.276 63.531 63.200 0.092 0.000 0.806 223 S HN 1.501 nan 8.310 nan 0.000 0.496 224 G N 2.385 111.213 108.800 0.046 0.000 2.157 224 G HA2 -0.218 3.745 3.960 0.005 0.000 0.248 224 G HA3 -0.218 3.745 3.960 0.005 0.000 0.248 224 G C -0.274 174.614 174.900 -0.019 0.000 0.979 224 G CA -0.480 44.638 45.100 0.030 0.000 0.650 224 G HN 0.463 nan 8.290 nan 0.000 0.529 225 N N 0.199 118.880 118.700 -0.032 0.000 2.488 225 N HA 0.463 5.206 4.740 0.005 0.000 0.274 225 N C 0.027 175.492 175.510 -0.076 0.000 1.111 225 N CA 0.009 53.010 53.050 -0.081 0.000 0.974 225 N CB 2.083 40.533 38.487 -0.061 0.000 1.089 225 N HN 0.114 nan 8.380 nan 0.000 0.465 226 V N 2.920 122.750 119.914 -0.139 0.000 2.483 226 V HA 0.593 4.716 4.120 0.005 0.000 0.295 226 V C 0.408 176.218 176.094 -0.474 0.000 1.035 226 V CA -0.630 61.509 62.300 -0.268 0.000 0.896 226 V CB 1.443 33.083 31.823 -0.306 0.000 0.986 226 V HN 0.790 nan 8.190 nan 0.000 0.447 227 R N 1.947 122.200 120.500 -0.412 0.000 2.762 227 R HA 0.809 5.151 4.340 0.005 0.000 0.271 227 R C -0.983 175.261 176.300 -0.093 0.000 1.038 227 R CA -0.631 55.271 56.100 -0.330 0.000 0.906 227 R CB 2.012 32.311 30.300 -0.001 0.000 1.259 227 R HN 0.640 nan 8.270 nan 0.000 0.457 228 T N -2.811 111.856 114.554 0.189 0.000 2.888 228 T HA 0.294 4.647 4.350 0.005 0.000 0.288 228 T C -0.033 174.794 174.700 0.212 0.000 1.063 228 T CA -0.744 61.501 62.100 0.241 0.000 1.010 228 T CB 1.741 70.799 68.868 0.316 0.000 1.214 228 T HN 0.484 nan 8.240 nan 0.000 0.533 229 D N 0.203 120.676 120.400 0.122 0.000 2.350 229 D HA 0.005 4.648 4.640 0.005 0.000 0.216 229 D C 1.397 177.698 176.300 0.003 0.000 0.968 229 D CA 0.812 54.840 54.000 0.046 0.000 0.894 229 D CB 0.155 40.962 40.800 0.010 0.000 0.909 229 D HN 0.723 nan 8.370 nan 0.000 0.520 230 E N -0.830 119.362 120.200 -0.014 0.000 2.478 230 E HA 0.012 4.365 4.350 0.005 0.000 0.194 230 E C 0.035 176.473 176.600 -0.270 0.000 1.045 230 E CA 0.193 56.496 56.400 -0.163 0.000 0.868 230 E CB 0.333 29.901 29.700 -0.219 0.000 0.885 230 E HN 0.410 nan 8.360 nan 0.000 0.505 231 H N -0.573 118.530 119.070 0.054 0.000 2.615 231 H HA 0.276 4.834 4.556 0.004 0.000 0.346 231 H C -0.635 174.727 175.328 0.055 0.000 1.200 231 H CA -1.082 55.022 56.048 0.092 0.000 1.264 231 H CB 1.089 30.954 29.762 0.172 0.000 1.699 231 H HN -0.062 nan 8.280 nan 0.000 0.567 232 L N 2.120 123.465 121.223 0.204 0.000 2.499 232 L HA 0.053 4.396 4.340 0.005 0.000 0.273 232 L C -1.073 175.913 176.870 0.194 0.000 1.195 232 L CA 0.184 55.081 54.840 0.094 0.000 0.882 232 L CB -0.357 41.732 42.059 0.051 0.000 1.133 232 L HN 0.551 nan 8.230 nan 0.000 0.483 233 Y N 6.538 126.862 120.300 0.040 0.000 2.352 233 Y HA 0.581 5.133 4.550 0.004 0.000 0.339 233 Y C -0.680 175.276 175.900 0.092 0.000 0.992 233 Y CA -1.151 56.987 58.100 0.063 0.000 1.100 233 Y CB 1.377 39.858 38.460 0.035 0.000 1.192 233 Y HN 0.722 nan 8.280 nan 0.000 0.458 234 M N 7.183 126.432 119.600 -0.586 0.000 2.142 234 M HA 0.340 4.823 4.480 0.005 0.000 0.299 234 M C -1.518 174.355 176.300 -0.711 0.000 0.960 234 M CA -0.581 54.444 55.300 -0.458 0.000 0.920 234 M CB 0.858 33.455 32.600 -0.006 0.000 1.541 234 M HN 0.740 nan 8.290 nan 0.000 0.429 235 N N 3.498 121.830 118.700 -0.614 0.000 2.555 235 N HA 0.194 4.937 4.740 0.005 0.000 0.244 235 N C 0.875 176.368 175.510 -0.029 0.000 1.114 235 N CA 0.392 53.300 53.050 -0.238 0.000 0.963 235 N CB 1.103 39.591 38.487 0.002 0.000 1.276 235 N HN 0.961 nan 8.380 nan 0.000 0.510 236 G N 2.788 111.580 108.800 -0.013 0.000 2.446 236 G HA2 -0.278 3.685 3.960 0.005 0.000 0.217 236 G HA3 -0.278 3.685 3.960 0.005 0.000 0.217 236 G C 1.353 176.302 174.900 0.082 0.000 1.168 236 G CA 1.033 46.160 45.100 0.045 0.000 0.771 236 G HN 0.642 nan 8.290 nan 0.000 0.551 237 A N 0.520 123.386 122.820 0.077 0.000 1.902 237 A HA -0.022 4.301 4.320 0.005 0.000 0.217 237 A C 2.267 179.919 177.584 0.114 0.000 1.181 237 A CA 1.962 54.052 52.037 0.089 0.000 0.623 237 A CB -0.307 18.740 19.000 0.078 0.000 0.818 237 A HN 0.297 nan 8.150 nan 0.000 0.443 238 E N -0.145 120.137 120.200 0.137 0.000 2.072 238 E HA -0.106 4.247 4.350 0.005 0.000 0.191 238 E C 2.232 178.972 176.600 0.233 0.000 0.985 238 E CA 1.310 57.826 56.400 0.193 0.000 0.801 238 E CB -0.601 29.233 29.700 0.223 0.000 0.750 238 E HN 0.387 nan 8.360 nan 0.000 0.452 239 V N 1.648 121.696 119.914 0.224 0.000 2.343 239 V HA -0.247 3.876 4.120 0.005 0.000 0.247 239 V C 2.517 178.742 176.094 0.218 0.000 1.051 239 V CA 1.832 64.284 62.300 0.253 0.000 1.036 239 V CB -0.483 31.495 31.823 0.258 0.000 0.654 239 V HN 0.252 nan 8.190 nan 0.000 0.451 240 M N 0.092 119.785 119.600 0.155 0.000 2.086 240 M HA -0.150 4.333 4.480 0.005 0.000 0.261 240 M C 2.171 178.489 176.300 0.029 0.000 1.067 240 M CA 2.212 57.574 55.300 0.103 0.000 1.116 240 M CB -0.293 32.381 32.600 0.124 0.000 1.348 240 M HN 0.319 nan 8.290 nan 0.000 0.407 241 A N 0.297 123.151 122.820 0.057 0.000 1.877 241 A HA -0.215 4.107 4.320 0.005 0.000 0.216 241 A C 1.950 179.513 177.584 -0.034 0.000 1.186 241 A CA 1.823 53.873 52.037 0.022 0.000 0.620 241 A CB -1.340 17.702 19.000 0.069 0.000 0.822 241 A HN 0.735 nan 8.150 nan 0.000 0.443 242 F N 1.723 121.573 119.950 -0.166 0.000 2.065 242 F HA -0.204 4.326 4.527 0.005 0.000 0.298 242 F C 2.392 177.959 175.800 -0.388 0.000 1.112 242 F CA 2.079 59.866 58.000 -0.355 0.000 1.212 242 F CB -0.759 37.783 39.000 -0.763 0.000 0.975 242 F HN 0.182 nan 8.300 nan 0.000 0.476 243 S N 1.231 116.475 115.700 -0.760 0.000 2.356 243 S HA -0.160 4.312 4.470 0.005 0.000 0.223 243 S C 2.115 176.305 174.600 -0.683 0.000 1.032 243 S CA 1.634 59.302 58.200 -0.887 0.000 1.005 243 S CB -0.710 62.276 63.200 -0.356 0.000 0.867 243 S HN 0.443 nan 8.310 nan 0.000 0.449 244 L N 0.881 121.862 121.223 -0.403 0.000 2.141 244 L HA -0.090 4.253 4.340 0.005 0.000 0.209 244 L C 2.650 179.334 176.870 -0.309 0.000 1.094 244 L CA 1.043 55.700 54.840 -0.305 0.000 0.763 244 L CB -0.529 41.420 42.059 -0.183 0.000 0.908 244 L HN 0.332 nan 8.230 nan 0.000 0.437 245 A N -0.665 121.955 122.820 -0.333 0.000 1.898 245 A HA -0.091 4.232 4.320 0.005 0.000 0.214 245 A C 2.170 179.544 177.584 -0.350 0.000 1.183 245 A CA 1.089 52.965 52.037 -0.269 0.000 0.622 245 A CB -0.062 18.830 19.000 -0.181 0.000 0.824 245 A HN 0.307 nan 8.150 nan 0.000 0.444 246 E N -0.560 119.274 120.200 -0.610 0.000 2.290 246 E HA 0.059 4.412 4.350 0.005 0.000 0.197 246 E C 2.101 178.339 176.600 -0.604 0.000 0.948 246 E CA 0.733 56.707 56.400 -0.710 0.000 0.895 246 E CB -0.259 28.619 29.700 -1.371 0.000 0.865 246 E HN 0.344 nan 8.360 nan 0.000 0.486 247 V N 2.184 121.691 119.914 -0.678 0.000 2.270 247 V HA -0.148 3.975 4.120 0.005 0.000 0.245 247 V C -0.743 175.188 176.094 -0.272 0.000 1.043 247 V CA 1.867 63.854 62.300 -0.522 0.000 1.014 247 V CB -1.535 29.789 31.823 -0.831 0.000 0.645 247 V HN 0.135 nan 8.190 nan 0.000 0.447 248 P HA -0.159 nan 4.420 nan 0.000 0.217 248 P C 1.732 178.973 177.300 -0.098 0.000 1.150 248 P CA 1.387 64.390 63.100 -0.161 0.000 0.832 248 P CB -0.092 31.505 31.700 -0.172 0.000 0.787 249 R N -0.052 120.386 120.500 -0.103 0.000 2.081 249 R HA -0.116 4.227 4.340 0.005 0.000 0.235 249 R C 2.097 178.412 176.300 0.025 0.000 1.131 249 R CA 1.699 57.778 56.100 -0.035 0.000 0.960 249 R CB -0.859 29.423 30.300 -0.031 0.000 0.856 249 R HN 0.062 nan 8.270 nan 0.000 0.436 250 A N 0.712 123.560 122.820 0.047 0.000 1.902 250 A HA -0.118 4.204 4.320 0.005 0.000 0.217 250 A C 2.365 179.995 177.584 0.077 0.000 1.181 250 A CA 1.716 53.834 52.037 0.136 0.000 0.623 250 A CB -0.832 18.324 19.000 0.261 0.000 0.818 250 A HN 0.546 nan 8.150 nan 0.000 0.443 251 A N 0.142 122.993 122.820 0.051 0.000 1.883 251 A HA -0.209 4.114 4.320 0.005 0.000 0.217 251 A C 1.772 179.392 177.584 0.060 0.000 1.186 251 A CA 1.998 54.079 52.037 0.073 0.000 0.624 251 A CB -0.654 18.398 19.000 0.087 0.000 0.822 251 A HN 0.470 nan 8.150 nan 0.000 0.444 252 D N -0.476 119.943 120.400 0.032 0.000 2.117 252 D HA -0.124 4.519 4.640 0.005 0.000 0.197 252 D C 2.205 178.521 176.300 0.027 0.000 0.987 252 D CA 1.084 55.099 54.000 0.025 0.000 0.829 252 D CB -0.394 40.409 40.800 0.006 0.000 0.961 252 D HN 0.426 nan 8.370 nan 0.000 0.460 253 R N 0.011 120.531 120.500 0.033 0.000 2.091 253 R HA -0.125 4.218 4.340 0.005 0.000 0.238 253 R C 2.274 178.582 176.300 0.012 0.000 1.136 253 R CA 0.613 56.732 56.100 0.031 0.000 0.959 253 R CB -0.613 29.718 30.300 0.051 0.000 0.856 253 R HN 0.184 nan 8.270 nan 0.000 0.437 254 L N 1.258 122.484 121.223 0.006 0.000 2.046 254 L HA -0.115 4.227 4.340 0.005 0.000 0.208 254 L C 2.083 178.940 176.870 -0.022 0.000 1.077 254 L CA 1.562 56.386 54.840 -0.027 0.000 0.747 254 L CB -0.416 41.618 42.059 -0.040 0.000 0.896 254 L HN 0.103 nan 8.230 nan 0.000 0.432 255 L N -0.815 120.410 121.223 0.004 0.000 2.093 255 L HA -0.142 4.200 4.340 0.005 0.000 0.208 255 L C 2.636 179.508 176.870 0.003 0.000 1.085 255 L CA 1.060 55.905 54.840 0.007 0.000 0.755 255 L CB -0.880 41.202 42.059 0.037 0.000 0.904 255 L HN 0.357 nan 8.230 nan 0.000 0.435 256 A N 0.033 122.857 122.820 0.007 0.000 1.902 256 A HA -0.215 4.108 4.320 0.005 0.000 0.217 256 A C 2.210 179.794 177.584 0.002 0.000 1.181 256 A CA 1.612 53.653 52.037 0.007 0.000 0.623 256 A CB -0.674 18.333 19.000 0.012 0.000 0.818 256 A HN 0.319 nan 8.150 nan 0.000 0.443 257 L N -0.269 120.952 121.223 -0.004 0.000 2.046 257 L HA -0.050 4.292 4.340 0.005 0.000 0.208 257 L C 2.552 179.414 176.870 -0.014 0.000 1.077 257 L CA 2.258 57.093 54.840 -0.008 0.000 0.747 257 L CB -0.591 41.458 42.059 -0.016 0.000 0.896 257 L HN 0.316 nan 8.230 nan 0.000 0.432 258 A N -0.852 121.955 122.820 -0.023 0.000 2.067 258 A HA 0.263 4.585 4.320 0.005 0.000 0.217 258 A C 1.743 179.316 177.584 -0.017 0.000 1.156 258 A CA 0.790 52.810 52.037 -0.028 0.000 0.683 258 A CB -1.025 17.948 19.000 -0.045 0.000 0.808 258 A HN 0.929 nan 8.150 nan 0.000 0.455 259 G N -0.492 108.303 108.800 -0.010 0.000 2.225 259 G HA2 -0.214 3.749 3.960 0.005 0.000 0.264 259 G HA3 -0.214 3.749 3.960 0.005 0.000 0.264 259 G C -0.291 174.606 174.900 -0.005 0.000 1.060 259 G CA 0.469 45.567 45.100 -0.004 0.000 0.833 259 G HN 0.639 nan 8.290 nan 0.000 0.498 260 E N 0.423 120.620 120.200 -0.005 0.000 2.238 260 E HA 0.467 4.820 4.350 0.005 0.000 0.267 260 E C -2.352 174.253 176.600 0.009 0.000 0.887 260 E CA -2.090 54.307 56.400 -0.004 0.000 0.769 260 E CB 2.448 32.137 29.700 -0.018 0.000 1.187 260 E HN 0.178 nan 8.360 nan 0.000 0.416 261 P HA 0.027 nan 4.420 nan 0.000 0.274 261 P C 0.150 177.481 177.300 0.051 0.000 1.231 261 P CA -0.196 62.921 63.100 0.029 0.000 0.790 261 P CB 0.819 32.533 31.700 0.024 0.000 0.951 262 R N 1.333 121.882 120.500 0.083 0.000 2.241 262 R HA -0.126 4.216 4.340 0.005 0.000 0.224 262 R C 0.736 177.147 176.300 0.185 0.000 1.101 262 R CA 1.314 57.517 56.100 0.172 0.000 0.995 262 R CB -0.560 29.850 30.300 0.184 0.000 0.870 262 R HN 0.283 nan 8.270 nan 0.000 0.463 263 E N 1.246 121.509 120.200 0.105 0.000 2.274 263 E HA -0.034 4.318 4.350 0.005 0.000 0.194 263 E C 1.124 177.761 176.600 0.062 0.000 0.996 263 E CA 0.889 57.344 56.400 0.091 0.000 0.840 263 E CB -0.157 29.581 29.700 0.062 0.000 0.772 263 E HN 0.499 nan 8.360 nan 0.000 0.491 264 N N 0.128 118.848 118.700 0.033 0.000 2.512 264 N HA -0.043 4.699 4.740 0.005 0.000 0.183 264 N C -0.321 175.161 175.510 -0.047 0.000 1.073 264 N CA 0.060 53.109 53.050 -0.002 0.000 0.911 264 N CB 0.286 38.768 38.487 -0.009 0.000 0.964 264 N HN 0.094 nan 8.380 nan 0.000 0.447 265 I N 1.726 122.246 120.570 -0.084 0.000 2.396 265 I HA 0.005 4.178 4.170 0.005 0.000 0.289 265 I C 0.935 176.936 176.117 -0.193 0.000 1.056 265 I CA 0.113 61.255 61.300 -0.263 0.000 1.365 265 I CB 0.972 38.561 38.000 -0.684 0.000 1.407 265 I HN -0.035 nan 8.210 nan 0.000 0.509 266 D N 4.873 125.172 120.400 -0.169 0.000 2.162 266 D HA -0.003 4.640 4.640 0.005 0.000 0.203 266 D C 0.142 176.374 176.300 -0.114 0.000 0.967 266 D CA 1.200 55.148 54.000 -0.087 0.000 0.840 266 D CB 0.452 41.223 40.800 -0.049 0.000 0.972 266 D HN 0.484 nan 8.370 nan 0.000 0.482 267 C N 0.316 119.485 119.300 -0.218 0.000 2.608 267 C HA 0.452 4.915 4.460 0.005 0.000 0.325 267 C C -0.728 174.075 174.990 -0.312 0.000 1.147 267 C CA -1.082 57.834 59.018 -0.170 0.000 1.359 267 C CB 0.555 28.212 27.740 -0.138 0.000 1.912 267 C HN -0.004 nan 8.230 nan 0.000 0.466 268 F N 1.995 121.873 119.950 -0.120 0.000 2.313 268 F HA 0.450 4.980 4.527 0.004 0.000 0.369 268 F C 0.255 175.879 175.800 -0.294 0.000 1.109 268 F CA -0.542 57.370 58.000 -0.148 0.000 1.132 268 F CB 1.066 40.026 39.000 -0.066 0.000 1.291 268 F HN 0.313 nan 8.300 nan 0.000 0.496 269 V N 5.643 125.496 119.914 -0.102 0.000 2.318 269 V HA 0.310 4.433 4.120 0.005 0.000 0.271 269 V C -0.093 175.951 176.094 -0.083 0.000 1.030 269 V CA -0.547 61.663 62.300 -0.149 0.000 0.844 269 V CB 0.674 32.427 31.823 -0.117 0.000 1.015 269 V HN 0.436 nan 8.190 nan 0.000 0.460 270 L N 3.373 124.505 121.223 -0.153 0.000 2.344 270 L HA 0.499 4.841 4.340 0.005 0.000 0.272 270 L C 0.300 177.186 176.870 0.026 0.000 1.035 270 L CA -0.657 54.214 54.840 0.051 0.000 0.807 270 L CB 0.882 42.999 42.059 0.098 0.000 1.237 270 L HN 0.736 nan 8.230 nan 0.000 0.442 271 H N 2.715 121.747 119.070 -0.063 0.000 3.167 271 H HA -0.044 4.515 4.556 0.004 0.000 0.306 271 H C -0.407 174.806 175.328 -0.191 0.000 0.965 271 H CA 0.471 56.352 56.048 -0.278 0.000 1.408 271 H CB 0.529 29.860 29.762 -0.718 0.000 1.406 271 H HN 0.357 nan 8.280 nan 0.000 0.576 272 Q N 5.196 124.619 119.800 -0.627 0.000 3.181 272 Q HA 0.180 4.523 4.340 0.005 0.000 0.293 272 Q C 1.132 176.788 176.000 -0.573 0.000 1.406 272 Q CA 0.369 55.911 55.803 -0.436 0.000 1.026 272 Q CB 0.537 29.137 28.738 -0.230 0.000 1.630 272 Q HN 0.828 nan 8.270 nan 0.000 0.553 273 A N 2.908 125.347 122.820 -0.635 0.000 1.877 273 A HA -0.157 4.165 4.320 0.005 0.000 0.216 273 A C 0.769 178.243 177.584 -0.183 0.000 1.186 273 A CA 1.958 53.763 52.037 -0.387 0.000 0.620 273 A CB -0.089 18.866 19.000 -0.074 0.000 0.822 273 A HN 0.774 nan 8.150 nan 0.000 0.443 274 N N -5.345 113.302 118.700 -0.088 0.000 3.951 274 N HA 0.155 4.898 4.740 0.005 0.000 0.222 274 N C -0.230 175.301 175.510 0.036 0.000 1.352 274 N CA -0.085 52.945 53.050 -0.032 0.000 0.852 274 N CB 0.362 38.842 38.487 -0.012 0.000 1.444 274 N HN 0.023 nan 8.380 nan 0.000 0.473 275 R N -0.890 119.644 120.500 0.055 0.000 2.092 275 R HA 0.063 4.406 4.340 0.005 0.000 0.231 275 R C 1.293 177.653 176.300 0.099 0.000 1.119 275 R CA 1.406 57.549 56.100 0.072 0.000 0.970 275 R CB -0.392 29.944 30.300 0.060 0.000 0.864 275 R HN 0.542 nan 8.270 nan 0.000 0.440 276 F N 0.581 120.531 119.950 0.000 0.000 2.102 276 F HA -0.210 4.320 4.527 0.005 0.000 0.298 276 F C 2.243 178.044 175.800 0.001 0.000 1.105 276 F CA 1.838 59.837 58.000 -0.002 0.000 1.239 276 F CB -0.210 38.793 39.000 0.004 0.000 0.991 276 F HN 0.035 nan 8.300 nan 0.000 0.474 277 M N 0.195 119.898 119.600 0.172 0.000 2.086 277 M HA -0.167 4.316 4.480 0.005 0.000 0.261 277 M C 1.929 178.250 176.300 0.035 0.000 1.067 277 M CA 1.848 57.207 55.300 0.098 0.000 1.116 277 M CB -0.717 31.986 32.600 0.171 0.000 1.348 277 M HN 0.236 nan 8.290 nan 0.000 0.407 278 L N -0.469 120.808 121.223 0.091 0.000 2.083 278 L HA -0.224 4.119 4.340 0.005 0.000 0.209 278 L C 1.995 178.863 176.870 -0.003 0.000 1.083 278 L CA 1.114 56.073 54.840 0.198 0.000 0.752 278 L CB -0.935 41.296 42.059 0.286 0.000 0.899 278 L HN 0.270 nan 8.230 nan 0.000 0.433 279 D N 0.103 120.425 120.400 -0.129 0.000 2.097 279 D HA -0.156 4.487 4.640 0.005 0.000 0.195 279 D C 2.242 178.331 176.300 -0.352 0.000 0.989 279 D CA 1.527 55.362 54.000 -0.274 0.000 0.827 279 D CB -0.060 40.587 40.800 -0.256 0.000 0.966 279 D HN 0.296 nan 8.370 nan 0.000 0.456 280 A N 0.491 123.091 122.820 -0.365 0.000 1.902 280 A HA -0.128 4.195 4.320 0.005 0.000 0.217 280 A C 2.403 179.822 177.584 -0.274 0.000 1.181 280 A CA 0.974 52.806 52.037 -0.341 0.000 0.623 280 A CB -0.760 18.032 19.000 -0.347 0.000 0.818 280 A HN 0.215 nan 8.150 nan 0.000 0.443 281 L N -1.291 119.794 121.223 -0.231 0.000 2.056 281 L HA -0.138 4.205 4.340 0.005 0.000 0.207 281 L C 2.786 179.458 176.870 -0.329 0.000 1.078 281 L CA 1.569 56.285 54.840 -0.207 0.000 0.749 281 L CB -0.426 41.594 42.059 -0.064 0.000 0.901 281 L HN 0.441 nan 8.230 nan 0.000 0.433 282 R N 0.505 120.629 120.500 -0.628 0.000 2.091 282 R HA -0.190 4.153 4.340 0.005 0.000 0.238 282 R C 2.291 178.267 176.300 -0.541 0.000 1.136 282 R CA 1.561 57.060 56.100 -1.002 0.000 0.959 282 R CB -0.002 29.397 30.300 -1.502 0.000 0.856 282 R HN 0.283 nan 8.270 nan 0.000 0.437 283 K N 0.221 120.376 120.400 -0.407 0.000 2.057 283 K HA -0.163 4.160 4.320 0.005 0.000 0.206 283 K C 2.157 178.616 176.600 -0.236 0.000 1.050 283 K CA 1.339 57.454 56.287 -0.286 0.000 0.935 283 K CB -0.085 32.268 32.500 -0.244 0.000 0.715 283 K HN 0.116 nan 8.250 nan 0.000 0.439 284 K N 0.975 121.235 120.400 -0.233 0.000 2.057 284 K HA -0.075 4.248 4.320 0.005 0.000 0.207 284 K C 1.869 178.354 176.600 -0.191 0.000 1.049 284 K CA 1.282 57.454 56.287 -0.192 0.000 0.931 284 K CB 0.066 32.454 32.500 -0.186 0.000 0.714 284 K HN 0.034 nan 8.250 nan 0.000 0.440 285 M N 0.678 120.139 119.600 -0.231 0.000 2.595 285 M HA 0.035 4.518 4.480 0.005 0.000 0.248 285 M C -0.301 175.848 176.300 -0.253 0.000 1.119 285 M CA 0.656 55.814 55.300 -0.236 0.000 1.079 285 M CB 0.259 32.701 32.600 -0.263 0.000 1.472 285 M HN -0.007 nan 8.290 nan 0.000 0.501 286 K N 1.344 121.599 120.400 -0.241 0.000 3.257 286 K HA -0.164 4.158 4.320 0.005 0.000 0.270 286 K C -0.966 175.500 176.600 -0.223 0.000 0.984 286 K CA 0.408 56.573 56.287 -0.203 0.000 0.739 286 K CB -2.064 30.351 32.500 -0.143 0.000 1.351 286 K HN 0.400 nan 8.250 nan 0.000 0.463 287 I N 0.868 121.262 120.570 -0.293 0.000 2.377 287 I HA 0.257 4.430 4.170 0.005 0.000 0.293 287 I C -1.941 174.071 176.117 -0.175 0.000 0.987 287 I CA -2.691 58.444 61.300 -0.274 0.000 1.185 287 I CB 1.334 39.107 38.000 -0.379 0.000 1.341 287 I HN -0.114 nan 8.210 nan 0.000 0.455 288 P HA 0.046 nan 4.420 nan 0.000 0.266 288 P C 0.409 177.699 177.300 -0.017 0.000 1.195 288 P CA -0.045 63.044 63.100 -0.018 0.000 0.768 288 P CB 0.626 32.366 31.700 0.066 0.000 0.838 289 E N 1.416 121.637 120.200 0.034 0.000 2.130 289 E HA -0.286 4.067 4.350 0.005 0.000 0.196 289 E C 1.670 178.342 176.600 0.120 0.000 0.998 289 E CA 1.193 57.632 56.400 0.066 0.000 0.806 289 E CB -0.261 29.473 29.700 0.057 0.000 0.738 289 E HN 0.673 nan 8.360 nan 0.000 0.459 290 H N 0.198 119.312 119.070 0.073 0.000 2.521 290 H HA 0.023 4.582 4.556 0.005 0.000 0.286 290 H C 0.964 176.351 175.328 0.098 0.000 1.034 290 H CA 0.840 56.930 56.048 0.071 0.000 1.278 290 H CB 0.059 29.849 29.762 0.046 0.000 1.386 290 H HN 0.027 nan 8.280 nan 0.000 0.567 291 K N -0.336 119.877 120.400 -0.313 0.000 2.399 291 K HA 0.113 4.436 4.320 0.005 0.000 0.204 291 K C -0.783 175.905 176.600 0.146 0.000 1.023 291 K CA -0.238 55.977 56.287 -0.120 0.000 1.127 291 K CB 0.569 33.006 32.500 -0.104 0.000 0.856 291 K HN 0.092 nan 8.250 nan 0.000 0.514 292 F N 3.301 123.237 119.950 -0.024 0.000 2.809 292 F HA 0.256 4.786 4.527 0.005 0.000 0.369 292 F C -2.499 173.300 175.800 -0.002 0.000 1.225 292 F CA -2.408 55.596 58.000 0.005 0.000 1.201 292 F CB 1.144 40.120 39.000 -0.040 0.000 1.527 292 F HN -0.138 nan 8.300 nan 0.000 0.565 293 P HA 0.143 nan 4.420 nan 0.000 0.271 293 P C -0.903 176.380 177.300 -0.028 0.000 1.216 293 P CA 0.035 63.117 63.100 -0.029 0.000 0.771 293 P CB 1.876 33.528 31.700 -0.080 0.000 0.864 294 V N 5.338 125.275 119.914 0.038 0.000 2.325 294 V HA 0.226 4.349 4.120 0.005 0.000 0.280 294 V C 0.767 176.864 176.094 0.006 0.000 1.016 294 V CA -0.137 62.184 62.300 0.034 0.000 0.818 294 V CB 0.901 32.775 31.823 0.085 0.000 1.019 294 V HN 0.456 nan 8.190 nan 0.000 0.434 295 L N 5.354 126.563 121.223 -0.023 0.000 3.366 295 L HA 0.296 4.639 4.340 0.005 0.000 0.304 295 L C 1.222 178.079 176.870 -0.021 0.000 1.292 295 L CA 0.057 54.887 54.840 -0.016 0.000 1.012 295 L CB 0.641 42.683 42.059 -0.029 0.000 1.414 295 L HN 0.665 nan 8.230 nan 0.000 0.603 296 M N -2.046 117.532 119.600 -0.038 0.000 2.404 296 M HA 0.184 4.666 4.480 0.005 0.000 0.271 296 M C 1.139 177.402 176.300 -0.062 0.000 1.128 296 M CA 0.605 55.875 55.300 -0.049 0.000 0.982 296 M CB -0.187 32.364 32.600 -0.081 0.000 1.445 296 M HN 0.235 nan 8.290 nan 0.000 0.495 297 E N 1.279 121.430 120.200 -0.082 0.000 2.130 297 E HA -0.234 4.119 4.350 0.005 0.000 0.196 297 E C 0.533 176.928 176.600 -0.343 0.000 0.998 297 E CA 1.740 58.008 56.400 -0.220 0.000 0.806 297 E CB -0.046 29.479 29.700 -0.290 0.000 0.738 297 E HN 0.810 nan 8.360 nan 0.000 0.459 298 H N -2.518 116.539 119.070 -0.021 0.000 2.652 298 H HA 0.150 4.708 4.556 0.004 0.000 0.274 298 H C 1.292 176.603 175.328 -0.029 0.000 1.021 298 H CA 0.456 56.490 56.048 -0.022 0.000 1.187 298 H CB 0.627 30.376 29.762 -0.022 0.000 1.505 298 H HN 0.313 nan 8.280 nan 0.000 0.530 299 C N -2.924 116.400 119.300 0.041 0.000 3.730 299 C HA 0.741 5.204 4.460 0.005 0.000 0.397 299 C C 1.420 176.403 174.990 -0.011 0.000 1.468 299 C CA 0.083 59.108 59.018 0.011 0.000 1.931 299 C CB 0.085 27.824 27.740 -0.002 0.000 2.773 299 C HN 0.642 nan 8.230 nan 0.000 0.692 300 G N 2.244 111.023 108.800 -0.035 0.000 2.645 300 G HA2 -0.187 3.776 3.960 0.005 0.000 0.246 300 G HA3 -0.187 3.776 3.960 0.005 0.000 0.246 300 G C -0.520 174.341 174.900 -0.065 0.000 1.322 300 G CA 0.163 45.229 45.100 -0.058 0.000 0.898 300 G HN 0.816 nan 8.290 nan 0.000 0.573 301 N N 1.239 119.886 118.700 -0.089 0.000 2.402 301 N HA 0.361 5.104 4.740 0.005 0.000 0.252 301 N C 1.399 176.955 175.510 0.078 0.000 1.118 301 N CA 0.740 53.755 53.050 -0.058 0.000 0.945 301 N CB 0.487 38.861 38.487 -0.187 0.000 1.147 301 N HN 0.986 nan 8.380 nan 0.000 0.495 302 T N 0.236 114.814 114.554 0.040 0.000 3.244 302 T HA 0.226 4.579 4.350 0.005 0.000 0.254 302 T C 1.176 175.866 174.700 -0.016 0.000 1.024 302 T CA -0.080 62.030 62.100 0.017 0.000 0.920 302 T CB -0.505 68.359 68.868 -0.006 0.000 1.042 302 T HN 0.239 nan 8.240 nan 0.000 0.572 303 V N 1.136 121.064 119.914 0.023 0.000 0.689 303 V HA -0.388 3.735 4.120 0.005 0.000 0.092 303 V C 2.292 178.374 176.094 -0.021 0.000 0.796 303 V CA 1.890 64.145 62.300 -0.076 0.000 3.102 303 V CB -2.333 29.239 31.823 -0.419 0.000 0.199 303 V HN 0.729 nan 8.190 nan 0.000 0.110 304 S N -0.225 115.464 115.700 -0.018 0.000 2.447 304 S HA -0.094 4.379 4.470 0.005 0.000 0.233 304 S C 1.423 176.048 174.600 0.043 0.000 1.006 304 S CA 1.807 60.036 58.200 0.048 0.000 0.957 304 S CB -0.167 63.092 63.200 0.097 0.000 0.773 304 S HN 0.844 nan 8.310 nan 0.000 0.507 305 S N 1.741 117.443 115.700 0.003 0.000 2.562 305 S HA 0.014 4.486 4.470 0.005 0.000 0.221 305 S C 2.049 176.594 174.600 -0.091 0.000 0.975 305 S CA 0.834 59.004 58.200 -0.050 0.000 0.918 305 S CB -0.489 62.696 63.200 -0.027 0.000 0.772 305 S HN 0.924 nan 8.310 nan 0.000 0.531 306 T N 1.537 116.074 114.554 -0.028 0.000 2.684 306 T HA -0.055 4.298 4.350 0.005 0.000 0.267 306 T C 1.711 176.346 174.700 -0.109 0.000 1.036 306 T CA 0.960 63.040 62.100 -0.034 0.000 1.148 306 T CB -0.646 68.260 68.868 0.062 0.000 0.863 306 T HN 0.288 nan 8.240 nan 0.000 0.436 307 L N 1.587 122.723 121.223 -0.145 0.000 2.005 307 L HA 0.024 4.366 4.340 0.005 0.000 0.207 307 L C 0.044 176.685 176.870 -0.381 0.000 1.072 307 L CA 1.396 56.105 54.840 -0.218 0.000 0.744 307 L CB -1.462 40.530 42.059 -0.111 0.000 0.895 307 L HN 0.267 nan 8.230 nan 0.000 0.433 308 P HA -0.158 nan 4.420 nan 0.000 0.219 308 P C 1.930 179.083 177.300 -0.244 0.000 1.150 308 P CA 1.419 64.198 63.100 -0.535 0.000 0.814 308 P CB 0.090 31.396 31.700 -0.656 0.000 0.787 309 L N -0.525 120.580 121.223 -0.196 0.000 2.093 309 L HA -0.122 4.221 4.340 0.005 0.000 0.208 309 L C 2.770 179.575 176.870 -0.108 0.000 1.085 309 L CA 1.496 56.265 54.840 -0.117 0.000 0.755 309 L CB -1.119 40.887 42.059 -0.089 0.000 0.904 309 L HN -0.054 nan 8.230 nan 0.000 0.435 310 A N 0.211 122.955 122.820 -0.127 0.000 1.877 310 A HA -0.172 4.151 4.320 0.005 0.000 0.216 310 A C 2.234 179.743 177.584 -0.125 0.000 1.186 310 A CA 1.413 53.381 52.037 -0.115 0.000 0.620 310 A CB -0.717 18.209 19.000 -0.123 0.000 0.822 310 A HN 0.345 nan 8.150 nan 0.000 0.443 311 L N -0.782 120.350 121.223 -0.153 0.000 2.042 311 L HA -0.228 4.115 4.340 0.005 0.000 0.210 311 L C 2.691 179.476 176.870 -0.143 0.000 1.076 311 L CA 1.913 56.646 54.840 -0.178 0.000 0.749 311 L CB -0.552 41.396 42.059 -0.185 0.000 0.893 311 L HN 0.618 nan 8.230 nan 0.000 0.432 312 E N -0.138 120.004 120.200 -0.097 0.000 2.077 312 E HA -0.218 4.135 4.350 0.005 0.000 0.193 312 E C 1.992 178.560 176.600 -0.053 0.000 0.989 312 E CA 1.890 58.257 56.400 -0.056 0.000 0.800 312 E CB 0.067 29.742 29.700 -0.042 0.000 0.746 312 E HN 0.397 nan 8.360 nan 0.000 0.452 313 T N 0.938 115.456 114.554 -0.060 0.000 2.746 313 T HA -0.170 4.183 4.350 0.005 0.000 0.267 313 T C 1.845 176.517 174.700 -0.048 0.000 1.039 313 T CA 1.673 63.745 62.100 -0.046 0.000 1.142 313 T CB -0.163 68.680 68.868 -0.042 0.000 0.866 313 T HN 0.227 nan 8.240 nan 0.000 0.444 314 M N 0.416 119.973 119.600 -0.073 0.000 2.159 314 M HA -0.059 4.424 4.480 0.005 0.000 0.263 314 M C 2.490 178.750 176.300 -0.067 0.000 1.063 314 M CA 1.551 56.804 55.300 -0.079 0.000 1.110 314 M CB -0.312 32.214 32.600 -0.123 0.000 1.374 314 M HN 0.106 nan 8.290 nan 0.000 0.411 315 R N 0.056 120.514 120.500 -0.070 0.000 2.092 315 R HA -0.035 4.308 4.340 0.005 0.000 0.231 315 R C 2.353 178.649 176.300 -0.006 0.000 1.119 315 R CA 1.404 57.487 56.100 -0.028 0.000 0.970 315 R CB -0.513 29.788 30.300 0.001 0.000 0.864 315 R HN 0.362 nan 8.270 nan 0.000 0.440 316 A N 2.292 125.105 122.820 -0.013 0.000 1.969 316 A HA -0.166 4.157 4.320 0.005 0.000 0.218 316 A C 1.616 179.196 177.584 -0.006 0.000 1.169 316 A CA 1.650 53.683 52.037 -0.007 0.000 0.635 316 A CB -0.420 18.573 19.000 -0.013 0.000 0.810 316 A HN 0.481 nan 8.150 nan 0.000 0.445 317 N N -1.603 117.091 118.700 -0.011 0.000 2.280 317 N HA 0.282 5.025 4.740 0.005 0.000 0.192 317 N C 0.899 176.408 175.510 -0.001 0.000 1.109 317 N CA 0.966 54.013 53.050 -0.005 0.000 0.855 317 N CB -0.161 38.324 38.487 -0.004 0.000 0.974 317 N HN 0.712 nan 8.380 nan 0.000 0.482 318 G N -0.462 108.337 108.800 -0.002 0.000 2.143 318 G HA2 -0.315 3.647 3.960 0.005 0.000 0.248 318 G HA3 -0.315 3.647 3.960 0.005 0.000 0.248 318 G C 0.730 175.633 174.900 0.005 0.000 0.991 318 G CA 0.817 45.921 45.100 0.006 0.000 0.689 318 G HN 0.670 nan 8.290 nan 0.000 0.522 319 T N -2.781 111.768 114.554 -0.008 0.000 3.086 319 T HA 0.578 4.931 4.350 0.005 0.000 0.250 319 T C 0.551 175.230 174.700 -0.035 0.000 1.074 319 T CA 0.654 62.750 62.100 -0.007 0.000 0.988 319 T CB 0.708 69.575 68.868 -0.003 0.000 0.988 319 T HN 0.942 nan 8.240 nan 0.000 0.530 320 L N 1.851 123.037 121.223 -0.061 0.000 2.333 320 L HA 0.852 5.194 4.340 0.005 0.000 0.280 320 L C -0.802 176.055 176.870 -0.022 0.000 1.004 320 L CA -1.105 53.665 54.840 -0.116 0.000 0.820 320 L CB 1.307 43.198 42.059 -0.280 0.000 1.247 320 L HN 0.262 nan 8.230 nan 0.000 0.416 321 A N 4.347 127.199 122.820 0.054 0.000 2.515 321 A HA 0.813 5.136 4.320 0.005 0.000 0.296 321 A C -0.785 176.987 177.584 0.314 0.000 1.094 321 A CA -0.928 51.208 52.037 0.165 0.000 0.718 321 A CB 1.341 20.397 19.000 0.093 0.000 1.307 321 A HN 0.580 nan 8.150 nan 0.000 0.408 322 R N 0.096 120.766 120.500 0.282 0.000 2.585 322 R HA 0.348 4.691 4.340 0.005 0.000 0.275 322 R C 1.267 177.636 176.300 0.116 0.000 1.018 322 R CA 1.400 57.603 56.100 0.172 0.000 1.072 322 R CB -0.018 30.284 30.300 0.002 0.000 0.953 322 R HN 1.969 nan 8.270 nan 0.000 0.419 323 G N 1.375 110.232 108.800 0.095 0.000 2.213 323 G HA2 -0.272 3.691 3.960 0.005 0.000 0.236 323 G HA3 -0.272 3.691 3.960 0.005 0.000 0.236 323 G C 0.277 175.215 174.900 0.064 0.000 0.991 323 G CA -0.056 45.079 45.100 0.058 0.000 0.629 323 G HN 0.474 nan 8.290 nan 0.000 0.517 324 M N 0.491 120.151 119.600 0.101 0.000 2.228 324 M HA 0.377 4.860 4.480 0.005 0.000 0.351 324 M C 0.740 177.057 176.300 0.028 0.000 1.233 324 M CA -0.176 55.154 55.300 0.051 0.000 1.129 324 M CB 0.809 33.429 32.600 0.033 0.000 1.604 324 M HN 0.196 nan 8.290 nan 0.000 0.457 325 R N 3.477 123.960 120.500 -0.027 0.000 2.202 325 R HA 0.521 4.864 4.340 0.005 0.000 0.334 325 R C -1.511 174.705 176.300 -0.140 0.000 1.036 325 R CA 0.002 56.060 56.100 -0.070 0.000 0.878 325 R CB 0.274 30.524 30.300 -0.083 0.000 1.067 325 R HN 0.633 nan 8.270 nan 0.000 0.457 326 L N 4.194 125.333 121.223 -0.140 0.000 2.330 326 L HA 0.576 4.919 4.340 0.005 0.000 0.271 326 L C -0.077 176.644 176.870 -0.248 0.000 1.013 326 L CA -0.961 53.757 54.840 -0.202 0.000 0.816 326 L CB 1.902 43.879 42.059 -0.136 0.000 1.287 326 L HN 0.524 nan 8.230 nan 0.000 0.435 327 M N 3.683 123.083 119.600 -0.333 0.000 2.167 327 M HA 0.504 4.987 4.480 0.005 0.000 0.333 327 M C -1.580 174.651 176.300 -0.114 0.000 1.030 327 M CA -0.514 54.642 55.300 -0.240 0.000 0.963 327 M CB 1.219 33.651 32.600 -0.281 0.000 1.589 327 M HN 0.495 nan 8.290 nan 0.000 0.431 328 L N 6.383 127.568 121.223 -0.063 0.000 2.295 328 L HA 0.587 4.930 4.340 0.005 0.000 0.285 328 L C -1.199 175.721 176.870 0.083 0.000 1.035 328 L CA -0.719 54.136 54.840 0.025 0.000 0.806 328 L CB 1.409 43.509 42.059 0.069 0.000 1.214 328 L HN 0.710 nan 8.230 nan 0.000 0.426 329 L N 2.806 124.128 121.223 0.166 0.000 2.406 329 L HA 0.669 5.012 4.340 0.005 0.000 0.272 329 L C 0.089 177.199 176.870 0.400 0.000 0.980 329 L CA -0.316 54.694 54.840 0.283 0.000 0.831 329 L CB 2.043 44.282 42.059 0.300 0.000 1.253 329 L HN 0.672 nan 8.230 nan 0.000 0.406 330 G N 2.722 111.762 108.800 0.399 0.000 2.452 330 G HA2 0.818 4.781 3.960 0.005 0.000 0.324 330 G HA3 0.818 4.781 3.960 0.005 0.000 0.324 330 G C -1.334 173.851 174.900 0.475 0.000 1.214 330 G CA -0.401 44.869 45.100 0.284 0.000 0.947 330 G HN 0.461 nan 8.290 nan 0.000 0.478 331 F N -0.165 119.932 119.950 0.245 0.000 2.654 331 F HA 0.818 5.348 4.527 0.006 0.000 0.314 331 F C 0.233 176.226 175.800 0.322 0.000 1.116 331 F CA -0.461 57.759 58.000 0.366 0.000 1.017 331 F CB 1.265 40.390 39.000 0.209 0.000 1.285 331 F HN 1.189 nan 8.300 nan 0.000 0.448 332 G N 0.765 109.932 108.800 0.612 0.000 2.591 332 G HA2 0.317 4.280 3.960 0.005 0.000 0.104 332 G HA3 0.317 4.280 3.960 0.005 0.000 0.104 332 G C -1.331 173.765 174.900 0.327 0.000 1.097 332 G CA -0.150 45.205 45.100 0.425 0.000 1.076 332 G HN 1.310 nan 8.290 nan 0.000 0.485 333 V N 1.968 122.037 119.914 0.258 0.000 2.681 333 V HA 0.398 4.521 4.120 0.005 0.000 0.306 333 V C 1.388 177.598 176.094 0.193 0.000 1.077 333 V CA 2.911 65.346 62.300 0.225 0.000 1.224 333 V CB 0.551 32.491 31.823 0.194 0.000 0.879 333 V HN 2.608 nan 8.190 nan 0.000 0.494 334 G N 5.008 113.893 108.800 0.141 0.000 4.278 334 G HA2 -0.108 3.855 3.960 0.005 0.000 0.160 334 G HA3 -0.108 3.855 3.960 0.005 0.000 0.160 334 G C -0.257 174.629 174.900 -0.023 0.000 2.002 334 G CA -0.093 45.056 45.100 0.082 0.000 1.013 334 G HN 0.639 nan 8.290 nan 0.000 0.315 335 Y N 1.817 122.091 120.300 -0.043 0.000 2.578 335 Y HA 0.640 5.192 4.550 0.004 0.000 0.339 335 Y C 0.860 176.889 175.900 0.215 0.000 1.231 335 Y CA -0.045 58.000 58.100 -0.092 0.000 1.461 335 Y CB 1.345 39.531 38.460 -0.457 0.000 1.323 335 Y HN 0.316 nan 8.280 nan 0.000 0.590 336 S N 3.345 119.387 115.700 0.570 0.000 2.546 336 S HA 0.727 5.199 4.470 0.005 0.000 0.272 336 S C -1.715 173.431 174.600 0.909 0.000 1.140 336 S CA -0.667 57.876 58.200 0.570 0.000 0.920 336 S CB 0.312 63.681 63.200 0.281 0.000 1.083 336 S HN 0.665 nan 8.310 nan 0.000 0.476 337 W N 2.939 124.575 121.300 0.560 0.000 3.118 337 W HA 0.889 5.552 4.660 0.004 0.000 0.328 337 W C -1.156 175.602 176.519 0.398 0.000 1.239 337 W CA -0.826 56.823 57.345 0.507 0.000 1.176 337 W CB 0.774 30.512 29.460 0.463 0.000 1.433 337 W HN 0.911 nan 8.180 nan 0.000 0.562 338 A N 1.240 124.293 122.820 0.389 0.000 2.605 338 A HA 0.863 5.186 4.320 0.005 0.000 0.294 338 A C -0.946 176.720 177.584 0.135 0.000 1.062 338 A CA -0.301 51.778 52.037 0.070 0.000 0.682 338 A CB 1.142 19.988 19.000 -0.257 0.000 1.278 338 A HN 1.789 nan 8.150 nan 0.000 0.410 339 G N -0.795 108.005 108.800 -0.001 0.000 2.620 339 G HA2 0.770 4.732 3.960 0.005 0.000 0.301 339 G HA3 0.770 4.732 3.960 0.005 0.000 0.301 339 G C -0.500 174.275 174.900 -0.209 0.000 1.347 339 G CA 0.022 45.110 45.100 -0.020 0.000 0.971 339 G HN 2.258 nan 8.290 nan 0.000 0.488 340 C N 0.421 119.551 119.300 -0.283 0.000 3.173 340 C HA 0.838 5.301 4.460 0.005 0.000 0.310 340 C C -0.499 174.264 174.990 -0.378 0.000 1.306 340 C CA -1.197 57.468 59.018 -0.588 0.000 1.426 340 C CB 0.459 27.458 27.740 -1.235 0.000 1.800 340 C HN 0.755 nan 8.230 nan 0.000 0.470 341 L N 1.785 122.775 121.223 -0.388 0.000 2.343 341 L HA 0.838 5.181 4.340 0.005 0.000 0.275 341 L C -0.415 176.321 176.870 -0.224 0.000 1.056 341 L CA -0.536 54.152 54.840 -0.254 0.000 0.804 341 L CB 1.590 43.531 42.059 -0.198 0.000 1.203 341 L HN 0.659 nan 8.230 nan 0.000 0.440 342 V N 1.472 121.304 119.914 -0.136 0.000 2.760 342 V HA 0.325 4.448 4.120 0.005 0.000 0.309 342 V C -0.577 175.509 176.094 -0.014 0.000 1.077 342 V CA -0.834 61.432 62.300 -0.056 0.000 0.910 342 V CB 2.161 33.991 31.823 0.012 0.000 1.008 342 V HN 0.646 nan 8.190 nan 0.000 0.424 343 N N 3.410 122.114 118.700 0.007 0.000 2.589 343 N HA 0.338 5.080 4.740 0.005 0.000 0.232 343 N C -0.358 175.199 175.510 0.077 0.000 1.015 343 N CA -0.175 52.892 53.050 0.029 0.000 0.931 343 N CB 1.010 39.495 38.487 -0.003 0.000 1.150 343 N HN 0.633 nan 8.380 nan 0.000 0.512 344 F N 0.000 119.931 119.950 -0.032 0.000 2.286 344 F HA 0.000 4.530 4.527 0.004 0.000 0.279 344 F CA 0.000 57.991 58.000 -0.015 0.000 1.383 344 F CB 0.000 38.992 39.000 -0.014 0.000 1.145 344 F HN 0.000 nan 8.300 nan 0.000 0.574