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 2f16_1_P DATA FIRST_RESID 4 DATA SEQUENCE GSRRYDSRTT YFSPEGAVYQ VEYALESISH AGTAIGIMAS DGIVLAAERK DATA SEQUENCE VTSTLLEQDS TEKLYKLNDK IAVAVAGLTA DAEILINTAR IHAQNYLKTY DATA SEQUENCE NEDIPVEILV RRLSDIKQGY TQHGGLRPFG VSFIYAGYDD RGYQLYTSNP DATA SEQUENCE SGNYTGWKAI SVGANTSAAQ TLLQMDYKDD MKVDDAIELA LKTLSKTXTD DATA SEQUENCE SLTYDRLEFA TIRANEYQKI FKPQEIKDIL VKTGIT 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 4 G C 0.000 174.971 174.900 0.118 0.000 0.946 4 G CA 0.000 45.137 45.100 0.061 0.000 0.502 5 S N -0.604 115.170 115.700 0.122 0.000 2.388 5 S HA 0.005 4.475 4.470 -0.000 0.000 0.223 5 S C 2.219 176.909 174.600 0.149 0.000 1.034 5 S CA 1.006 59.331 58.200 0.208 0.000 0.963 5 S CB -0.283 62.996 63.200 0.131 0.000 0.827 5 S HN 0.576 nan 8.310 nan 0.000 0.481 6 R N 1.714 122.246 120.500 0.053 0.000 2.246 6 R HA -0.275 4.065 4.340 -0.000 0.000 0.266 6 R C 2.318 178.586 176.300 -0.053 0.000 1.163 6 R CA 1.771 57.875 56.100 0.006 0.000 0.992 6 R CB -0.386 29.907 30.300 -0.012 0.000 0.895 6 R HN 0.333 nan 8.270 nan 0.000 0.465 7 R N -0.405 120.000 120.500 -0.159 0.000 2.103 7 R HA -0.195 4.145 4.340 -0.000 0.000 0.242 7 R C 1.122 177.160 176.300 -0.437 0.000 1.142 7 R CA 2.153 58.014 56.100 -0.397 0.000 0.960 7 R CB -0.244 29.621 30.300 -0.725 0.000 0.858 7 R HN 0.394 nan 8.270 nan 0.000 0.439 8 Y N -0.335 119.961 120.300 -0.008 0.000 2.493 8 Y HA 0.202 4.752 4.550 -0.000 0.000 0.275 8 Y C -0.126 175.768 175.900 -0.010 0.000 1.183 8 Y CA -0.759 57.335 58.100 -0.010 0.000 1.258 8 Y CB 0.039 38.494 38.460 -0.009 0.000 1.108 8 Y HN -0.037 nan 8.280 nan 0.000 0.521 9 D N 0.003 120.456 120.400 0.088 0.000 2.325 9 D HA 0.084 4.724 4.640 -0.000 0.000 0.251 9 D C 0.828 177.144 176.300 0.027 0.000 1.196 9 D CA 0.273 54.306 54.000 0.055 0.000 0.866 9 D CB 1.349 42.170 40.800 0.035 0.000 1.101 9 D HN 0.050 nan 8.370 nan 0.000 0.476 10 S N 3.310 119.027 115.700 0.028 0.000 2.447 10 S HA -0.082 4.388 4.470 -0.000 0.000 0.233 10 S C 0.427 175.028 174.600 0.002 0.000 1.006 10 S CA 0.188 58.395 58.200 0.011 0.000 0.957 10 S CB -0.203 63.008 63.200 0.019 0.000 0.773 10 S HN 0.674 nan 8.310 nan 0.000 0.507 11 R N 0.780 121.285 120.500 0.008 0.000 3.144 11 R HA -0.123 4.217 4.340 -0.000 0.000 0.255 11 R C 0.902 177.208 176.300 0.009 0.000 0.949 11 R CA 0.659 56.763 56.100 0.007 0.000 0.649 11 R CB -2.646 27.660 30.300 0.010 0.000 1.229 11 R HN 0.622 nan 8.270 nan 0.000 0.440 12 T N -3.651 110.905 114.554 0.005 0.000 2.929 12 T HA -0.157 4.193 4.350 -0.000 0.000 0.271 12 T C 1.163 175.856 174.700 -0.013 0.000 1.085 12 T CA 1.406 63.510 62.100 0.007 0.000 1.125 12 T CB -0.147 68.723 68.868 0.003 0.000 0.874 12 T HN 0.608 nan 8.240 nan 0.000 0.494 13 T N -2.077 112.454 114.554 -0.038 0.000 2.952 13 T HA 0.611 4.961 4.350 -0.000 0.000 0.286 13 T C -0.293 174.323 174.700 -0.139 0.000 1.024 13 T CA -0.719 61.323 62.100 -0.097 0.000 1.029 13 T CB 1.935 70.734 68.868 -0.114 0.000 1.094 13 T HN 0.314 nan 8.240 nan 0.000 0.515 14 Y N -1.131 119.055 120.300 -0.191 0.000 2.917 14 Y HA 0.105 4.655 4.550 0.000 0.000 0.464 14 Y C -1.051 174.727 175.900 -0.204 0.000 1.230 14 Y CA -0.472 57.541 58.100 -0.144 0.000 2.391 14 Y CB -1.061 37.350 38.460 -0.083 0.000 1.369 14 Y HN 0.847 nan 8.280 nan 0.000 0.632 15 F N 0.219 120.183 119.950 0.023 0.000 2.619 15 F HA 0.557 5.084 4.527 -0.000 0.000 0.308 15 F C -0.131 175.619 175.800 -0.083 0.000 1.097 15 F CA -0.683 57.277 58.000 -0.066 0.000 0.953 15 F CB 1.907 40.879 39.000 -0.047 0.000 1.287 15 F HN 0.304 nan 8.300 nan 0.000 0.446 16 S N 1.701 117.356 115.700 -0.075 0.000 2.652 16 S HA 0.459 4.929 4.470 -0.000 0.000 0.270 16 S C -2.235 172.354 174.600 -0.019 0.000 1.243 16 S CA -1.119 56.949 58.200 -0.219 0.000 0.999 16 S CB 1.632 64.436 63.200 -0.660 0.000 0.973 16 S HN 0.379 nan 8.310 nan 0.000 0.544 17 P HA -0.046 nan 4.420 nan 0.000 0.221 17 P C 0.339 177.613 177.300 -0.043 0.000 1.145 17 P CA 1.080 64.188 63.100 0.013 0.000 0.795 17 P CB -0.042 31.683 31.700 0.041 0.000 0.775 18 E N -1.750 118.413 120.200 -0.062 0.000 2.465 18 E HA 0.229 4.579 4.350 -0.000 0.000 0.191 18 E C 1.623 178.147 176.600 -0.127 0.000 1.053 18 E CA 0.571 56.922 56.400 -0.080 0.000 0.869 18 E CB -0.895 28.770 29.700 -0.059 0.000 0.977 18 E HN 0.115 nan 8.360 nan 0.000 0.483 19 G N 0.682 109.378 108.800 -0.173 0.000 2.302 19 G HA2 -0.411 3.549 3.960 -0.000 0.000 0.263 19 G HA3 -0.411 3.549 3.960 -0.000 0.000 0.263 19 G C 0.851 175.706 174.900 -0.075 0.000 0.995 19 G CA 0.340 45.252 45.100 -0.314 0.000 0.622 19 G HN 0.650 nan 8.290 nan 0.000 0.538 20 A N -0.161 122.664 122.820 0.009 0.000 2.557 20 A HA 0.489 4.809 4.320 -0.000 0.000 0.257 20 A C 1.765 179.357 177.584 0.014 0.000 1.148 20 A CA 0.894 52.939 52.037 0.013 0.000 0.850 20 A CB -0.251 18.760 19.000 0.018 0.000 1.089 20 A HN 1.268 nan 8.150 nan 0.000 0.525 21 V N -0.848 119.006 119.914 -0.101 0.000 4.156 21 V HA -0.202 3.918 4.120 -0.000 0.000 0.266 21 V C 1.778 177.941 176.094 0.115 0.000 0.846 21 V CA 1.698 63.944 62.300 -0.089 0.000 0.872 21 V CB -1.243 30.441 31.823 -0.231 0.000 1.145 21 V HN 0.888 nan 8.190 nan 0.000 0.401 22 Y N -0.146 120.011 120.300 -0.238 0.000 2.066 22 Y HA -0.381 4.169 4.550 -0.000 0.000 0.235 22 Y C 2.680 178.133 175.900 -0.745 0.000 1.262 22 Y CA 2.529 60.303 58.100 -0.545 0.000 1.032 22 Y CB -1.032 37.212 38.460 -0.359 0.000 0.832 22 Y HN 0.416 nan 8.280 nan 0.000 0.520 23 Q N -0.277 119.417 119.800 -0.175 0.000 2.112 23 Q HA -0.162 4.178 4.340 -0.000 0.000 0.206 23 Q C 2.554 178.512 176.000 -0.070 0.000 0.987 23 Q CA 1.698 57.448 55.803 -0.087 0.000 0.858 23 Q CB -0.998 27.742 28.738 0.003 0.000 0.905 23 Q HN 0.481 nan 8.270 nan 0.000 0.420 24 V N 1.659 121.525 119.914 -0.081 0.000 2.343 24 V HA -0.225 3.895 4.120 -0.000 0.000 0.247 24 V C 2.275 178.349 176.094 -0.033 0.000 1.051 24 V CA 1.754 64.033 62.300 -0.034 0.000 1.036 24 V CB -0.461 31.343 31.823 -0.031 0.000 0.654 24 V HN 0.308 nan 8.190 nan 0.000 0.451 25 E N -0.283 119.851 120.200 -0.110 0.000 2.085 25 E HA -0.210 4.140 4.350 -0.000 0.000 0.194 25 E C 2.168 178.833 176.600 0.108 0.000 0.994 25 E CA 1.592 57.960 56.400 -0.054 0.000 0.801 25 E CB -0.451 29.163 29.700 -0.144 0.000 0.743 25 E HN 0.712 nan 8.360 nan 0.000 0.453 26 Y N 0.491 120.834 120.300 0.070 0.000 2.314 26 Y HA 0.085 4.635 4.550 -0.000 0.000 0.293 26 Y C 2.401 178.329 175.900 0.047 0.000 1.129 26 Y CA 0.153 58.291 58.100 0.063 0.000 1.201 26 Y CB -1.223 37.278 38.460 0.069 0.000 0.999 26 Y HN 0.002 nan 8.280 nan 0.000 0.541 27 A N 0.323 123.246 122.820 0.172 0.000 1.902 27 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 27 A C 2.341 179.968 177.584 0.072 0.000 1.181 27 A CA 1.337 53.434 52.037 0.101 0.000 0.623 27 A CB -1.094 17.943 19.000 0.063 0.000 0.818 27 A HN 0.427 nan 8.150 nan 0.000 0.443 28 L N -0.801 120.459 121.223 0.061 0.000 2.012 28 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 28 L C 2.686 179.567 176.870 0.020 0.000 1.073 28 L CA 1.859 56.716 54.840 0.028 0.000 0.748 28 L CB -0.480 41.594 42.059 0.025 0.000 0.891 28 L HN 0.499 nan 8.230 nan 0.000 0.431 29 E N -0.263 119.979 120.200 0.070 0.000 2.130 29 E HA -0.246 4.104 4.350 -0.000 0.000 0.196 29 E C 2.254 178.891 176.600 0.061 0.000 0.998 29 E CA 1.696 58.128 56.400 0.055 0.000 0.806 29 E CB -0.171 29.617 29.700 0.146 0.000 0.738 29 E HN 0.290 nan 8.360 nan 0.000 0.459 30 S N -0.845 114.925 115.700 0.117 0.000 2.355 30 S HA -0.072 4.398 4.470 -0.000 0.000 0.222 30 S C 1.935 176.588 174.600 0.088 0.000 1.031 30 S CA 1.183 59.478 58.200 0.159 0.000 0.993 30 S CB -0.367 62.894 63.200 0.102 0.000 0.859 30 S HN 0.396 nan 8.310 nan 0.000 0.453 31 I N 2.297 122.873 120.570 0.010 0.000 2.208 31 I HA -0.174 3.996 4.170 -0.000 0.000 0.245 31 I C 2.658 178.727 176.117 -0.080 0.000 1.097 31 I CA 1.422 62.700 61.300 -0.037 0.000 1.363 31 I CB -0.631 37.336 38.000 -0.055 0.000 1.051 31 I HN 0.456 nan 8.210 nan 0.000 0.413 32 S N -0.019 115.586 115.700 -0.158 0.000 2.465 32 S HA -0.210 4.260 4.470 -0.000 0.000 0.241 32 S C 1.640 176.039 174.600 -0.336 0.000 1.000 32 S CA 1.128 59.170 58.200 -0.264 0.000 0.964 32 S CB -0.639 62.357 63.200 -0.341 0.000 0.763 32 S HN 0.524 nan 8.310 nan 0.000 0.512 33 H N 0.732 119.790 119.070 -0.020 0.000 2.586 33 H HA 0.551 5.107 4.556 -0.000 0.000 0.273 33 H C 1.021 176.334 175.328 -0.025 0.000 0.997 33 H CA 0.314 56.350 56.048 -0.020 0.000 1.177 33 H CB -0.154 29.598 29.762 -0.016 0.000 1.471 33 H HN 0.566 nan 8.280 nan 0.000 0.538 34 A N 0.996 123.840 122.820 0.040 0.000 2.322 34 A HA 0.480 4.800 4.320 -0.000 0.000 0.269 34 A C 1.021 178.599 177.584 -0.011 0.000 1.094 34 A CA 0.094 52.138 52.037 0.011 0.000 0.807 34 A CB 0.113 19.102 19.000 -0.018 0.000 1.047 34 A HN 0.316 nan 8.150 nan 0.000 0.487 35 G N 0.928 109.721 108.800 -0.011 0.000 2.287 35 G HA2 0.364 4.324 3.960 -0.000 0.000 0.235 35 G HA3 0.364 4.324 3.960 -0.000 0.000 0.235 35 G C 0.282 175.161 174.900 -0.036 0.000 1.258 35 G CA 0.330 45.418 45.100 -0.019 0.000 0.884 35 G HN 0.780 nan 8.290 nan 0.000 0.518 36 T N 1.115 115.646 114.554 -0.038 0.000 2.901 36 T HA 0.494 4.844 4.350 -0.000 0.000 0.301 36 T C 0.562 175.225 174.700 -0.063 0.000 1.012 36 T CA 0.655 62.722 62.100 -0.054 0.000 1.135 36 T CB 1.282 70.120 68.868 -0.050 0.000 0.936 36 T HN 0.937 nan 8.240 nan 0.000 0.539 37 A N 3.391 126.162 122.820 -0.082 0.000 2.386 37 A HA 0.826 5.146 4.320 -0.000 0.000 0.311 37 A C -0.734 176.781 177.584 -0.114 0.000 1.068 37 A CA -0.777 51.203 52.037 -0.096 0.000 0.743 37 A CB 0.918 19.864 19.000 -0.090 0.000 1.258 37 A HN 0.822 nan 8.150 nan 0.000 0.429 38 I N 1.132 121.623 120.570 -0.132 0.000 2.647 38 I HA 0.620 4.790 4.170 -0.000 0.000 0.295 38 I C 0.364 176.387 176.117 -0.156 0.000 1.078 38 I CA -0.679 60.539 61.300 -0.137 0.000 1.048 38 I CB 2.736 40.669 38.000 -0.110 0.000 1.239 38 I HN 0.755 nan 8.210 nan 0.000 0.421 39 G N 6.459 115.178 108.800 -0.135 0.000 2.626 39 G HA2 0.713 4.673 3.960 -0.000 0.000 0.304 39 G HA3 0.713 4.673 3.960 -0.000 0.000 0.304 39 G C -1.203 173.643 174.900 -0.090 0.000 1.385 39 G CA -0.222 44.812 45.100 -0.111 0.000 0.957 39 G HN 0.244 nan 8.290 nan 0.000 0.504 40 I N 2.924 123.453 120.570 -0.068 0.000 2.447 40 I HA 0.376 4.546 4.170 -0.000 0.000 0.287 40 I C -0.126 176.002 176.117 0.020 0.000 1.023 40 I CA -1.237 60.052 61.300 -0.019 0.000 1.083 40 I CB 1.805 39.829 38.000 0.040 0.000 1.245 40 I HN 0.428 nan 8.210 nan 0.000 0.434 41 M N 5.865 125.495 119.600 0.049 0.000 2.113 41 M HA 0.632 5.112 4.480 -0.000 0.000 0.352 41 M C -0.310 176.078 176.300 0.146 0.000 1.170 41 M CA -0.192 55.148 55.300 0.066 0.000 1.053 41 M CB 1.348 33.988 32.600 0.067 0.000 1.601 41 M HN 0.767 nan 8.290 nan 0.000 0.459 42 A N 3.153 125.989 122.820 0.026 0.000 2.580 42 A HA 0.628 4.948 4.320 -0.000 0.000 0.275 42 A C 0.845 178.429 177.584 0.000 0.000 1.321 42 A CA 0.088 52.137 52.037 0.021 0.000 0.924 42 A CB 0.306 19.289 19.000 -0.029 0.000 1.512 42 A HN 0.891 nan 8.150 nan 0.000 0.492 43 S N -0.622 115.085 115.700 0.011 0.000 2.470 43 S HA -0.020 4.450 4.470 -0.000 0.000 0.222 43 S C 0.474 175.129 174.600 0.092 0.000 1.024 43 S CA 0.941 59.184 58.200 0.072 0.000 0.931 43 S CB -0.130 63.108 63.200 0.063 0.000 0.791 43 S HN 0.753 nan 8.310 nan 0.000 0.513 44 D N 0.558 120.953 120.400 -0.008 0.000 2.462 44 D HA 0.465 5.105 4.640 -0.000 0.000 0.221 44 D C 0.714 176.889 176.300 -0.208 0.000 1.173 44 D CA 0.131 54.144 54.000 0.021 0.000 0.831 44 D CB 0.320 41.146 40.800 0.043 0.000 1.001 44 D HN 0.526 nan 8.370 nan 0.000 0.499 45 G N -0.324 108.056 108.800 -0.699 0.000 2.327 45 G HA2 0.381 4.341 3.960 -0.000 0.000 0.291 45 G HA3 0.381 4.341 3.960 -0.000 0.000 0.291 45 G C -1.973 172.529 174.900 -0.663 0.000 1.290 45 G CA -0.968 43.569 45.100 -0.938 0.000 0.857 45 G HN 0.102 nan 8.290 nan 0.000 0.520 46 I N -0.428 119.935 120.570 -0.345 0.000 2.730 46 I HA 0.610 4.780 4.170 -0.000 0.000 0.298 46 I C -0.472 175.592 176.117 -0.088 0.000 1.089 46 I CA -1.255 59.959 61.300 -0.144 0.000 1.041 46 I CB 2.456 40.441 38.000 -0.026 0.000 1.235 46 I HN 0.332 nan 8.210 nan 0.000 0.423 47 V N 6.094 125.952 119.914 -0.093 0.000 2.555 47 V HA 0.520 4.640 4.120 -0.000 0.000 0.302 47 V C -0.392 175.540 176.094 -0.270 0.000 1.038 47 V CA -0.550 61.647 62.300 -0.173 0.000 0.887 47 V CB 2.102 33.861 31.823 -0.107 0.000 0.991 47 V HN 0.444 nan 8.190 nan 0.000 0.434 48 L N 4.087 125.040 121.223 -0.449 0.000 2.381 48 L HA 0.899 5.239 4.340 -0.000 0.000 0.274 48 L C -0.158 176.246 176.870 -0.777 0.000 0.988 48 L CA -0.454 54.122 54.840 -0.439 0.000 0.824 48 L CB 1.927 43.817 42.059 -0.283 0.000 1.263 48 L HN 0.778 nan 8.230 nan 0.000 0.410 49 A N 3.073 125.530 122.820 -0.604 0.000 2.449 49 A HA 0.985 5.305 4.320 -0.000 0.000 0.302 49 A C -1.163 176.274 177.584 -0.246 0.000 1.048 49 A CA -0.371 51.309 52.037 -0.594 0.000 0.708 49 A CB 2.048 20.757 19.000 -0.485 0.000 1.274 49 A HN 0.766 nan 8.150 nan 0.000 0.410 50 A N 0.946 123.682 122.820 -0.141 0.000 2.549 50 A HA 0.728 5.048 4.320 -0.000 0.000 0.297 50 A C -0.932 176.634 177.584 -0.030 0.000 1.061 50 A CA -0.399 51.590 52.037 -0.081 0.000 0.690 50 A CB 1.233 20.180 19.000 -0.088 0.000 1.287 50 A HN 0.848 nan 8.150 nan 0.000 0.402 51 E N 1.253 121.437 120.200 -0.026 0.000 2.134 51 E HA 0.378 4.728 4.350 -0.000 0.000 0.278 51 E C -0.442 176.147 176.600 -0.019 0.000 0.959 51 E CA -0.606 55.786 56.400 -0.013 0.000 0.783 51 E CB 0.671 30.365 29.700 -0.010 0.000 1.095 51 E HN 0.558 nan 8.360 nan 0.000 0.399 52 R N 3.464 123.952 120.500 -0.020 0.000 2.421 52 R HA 0.061 4.401 4.340 -0.000 0.000 0.305 52 R C 0.176 176.465 176.300 -0.019 0.000 1.039 52 R CA 0.146 56.233 56.100 -0.023 0.000 1.003 52 R CB 0.572 30.853 30.300 -0.032 0.000 0.959 52 R HN 0.308 nan 8.270 nan 0.000 0.427 53 K N 3.099 123.491 120.400 -0.013 0.000 2.249 53 K HA 0.129 4.449 4.320 -0.000 0.000 0.280 53 K C -0.632 175.962 176.600 -0.011 0.000 1.033 53 K CA -0.372 55.910 56.287 -0.009 0.000 0.946 53 K CB 0.765 33.264 32.500 -0.002 0.000 1.005 53 K HN 0.330 nan 8.250 nan 0.000 0.469 54 V N 2.238 122.144 119.914 -0.012 0.000 3.605 54 V HA -0.266 3.854 4.120 -0.000 0.000 0.507 54 V C -0.293 175.789 176.094 -0.020 0.000 0.682 54 V CA 1.245 63.536 62.300 -0.015 0.000 2.051 54 V CB -1.665 30.151 31.823 -0.011 0.000 2.472 54 V HN 1.123 nan 8.190 nan 0.000 0.509 55 T N 1.650 116.190 114.554 -0.025 0.000 2.841 55 T HA 0.894 5.244 4.350 -0.000 0.000 0.296 55 T C -0.518 174.165 174.700 -0.029 0.000 1.166 55 T CA -0.147 61.934 62.100 -0.032 0.000 1.007 55 T CB 2.316 71.155 68.868 -0.049 0.000 1.253 55 T HN 1.644 nan 8.240 nan 0.000 0.511 56 S N -1.359 114.322 115.700 -0.032 0.000 2.638 56 S HA 0.529 4.999 4.470 -0.000 0.000 0.274 56 S C 0.971 175.554 174.600 -0.028 0.000 1.157 56 S CA -0.207 57.978 58.200 -0.025 0.000 0.826 56 S CB 1.265 64.455 63.200 -0.017 0.000 1.139 56 S HN 0.790 nan 8.310 nan 0.000 0.474 57 T N 2.435 116.977 114.554 -0.020 0.000 2.833 57 T HA -0.006 4.344 4.350 -0.000 0.000 0.269 57 T C 1.311 176.003 174.700 -0.013 0.000 1.054 57 T CA 1.047 63.137 62.100 -0.017 0.000 1.135 57 T CB -0.195 68.668 68.868 -0.008 0.000 0.869 57 T HN 0.436 nan 8.240 nan 0.000 0.466 58 L N 0.267 121.483 121.223 -0.011 0.000 2.567 58 L HA 0.368 4.708 4.340 -0.000 0.000 0.225 58 L C 0.640 177.505 176.870 -0.008 0.000 1.119 58 L CA 0.021 54.858 54.840 -0.006 0.000 0.871 58 L CB -1.544 40.513 42.059 -0.003 0.000 1.036 58 L HN 0.284 nan 8.230 nan 0.000 0.459 59 L N 1.590 122.804 121.223 -0.016 0.000 2.534 59 L HA 0.017 4.357 4.340 -0.000 0.000 0.271 59 L C 0.663 177.523 176.870 -0.016 0.000 1.178 59 L CA 0.203 55.033 54.840 -0.016 0.000 0.907 59 L CB 0.199 42.243 42.059 -0.025 0.000 1.164 59 L HN 0.059 nan 8.230 nan 0.000 0.482 60 E N 3.553 123.750 120.200 -0.006 0.000 2.029 60 E HA -0.013 4.337 4.350 -0.000 0.000 0.276 60 E C 0.664 177.262 176.600 -0.004 0.000 1.163 60 E CA 0.581 56.981 56.400 0.000 0.000 0.909 60 E CB 0.534 30.238 29.700 0.007 0.000 1.046 60 E HN 0.710 nan 8.360 nan 0.000 0.406 61 Q N 3.043 122.837 119.800 -0.010 0.000 2.187 61 Q HA -0.121 4.219 4.340 -0.000 0.000 0.199 61 Q C 0.130 176.136 176.000 0.010 0.000 0.957 61 Q CA 1.040 56.834 55.803 -0.014 0.000 0.857 61 Q CB 0.265 28.977 28.738 -0.043 0.000 0.929 61 Q HN 0.566 nan 8.270 nan 0.000 0.453 62 D N 1.025 121.440 120.400 0.025 0.000 2.422 62 D HA -0.046 4.594 4.640 -0.000 0.000 0.245 62 D C -0.015 176.300 176.300 0.026 0.000 1.102 62 D CA 0.702 54.723 54.000 0.036 0.000 0.981 62 D CB -0.287 40.536 40.800 0.038 0.000 0.877 62 D HN 0.114 nan 8.370 nan 0.000 0.522 63 S N -1.336 114.365 115.700 0.002 0.000 3.502 63 S HA -0.176 4.294 4.470 -0.000 0.000 0.850 63 S C -0.465 174.112 174.600 -0.039 0.000 1.225 63 S CA 0.574 58.768 58.200 -0.010 0.000 0.900 63 S CB -0.270 62.922 63.200 -0.013 0.000 0.562 63 S HN 0.248 nan 8.310 nan 0.000 0.306 64 T N 3.042 117.561 114.554 -0.058 0.000 3.578 64 T HA 0.535 4.885 4.350 -0.000 0.000 0.343 64 T C 0.070 174.695 174.700 -0.124 0.000 1.126 64 T CA -0.068 61.929 62.100 -0.171 0.000 1.092 64 T CB 1.365 70.087 68.868 -0.243 0.000 1.160 64 T HN 0.825 nan 8.240 nan 0.000 0.469 65 E N 1.087 121.201 120.200 -0.144 0.000 2.673 65 E HA 0.281 4.631 4.350 -0.000 0.000 0.215 65 E C 0.689 177.353 176.600 0.107 0.000 0.935 65 E CA -0.469 55.965 56.400 0.057 0.000 1.341 65 E CB 0.466 30.192 29.700 0.044 0.000 1.277 65 E HN 0.371 nan 8.360 nan 0.000 0.667 66 K N 0.016 120.377 120.400 -0.064 0.000 2.544 66 K HA 0.275 4.595 4.320 -0.000 0.000 0.213 66 K C -0.525 176.056 176.600 -0.032 0.000 1.392 66 K CA -0.220 56.075 56.287 0.013 0.000 0.980 66 K CB 1.258 33.741 32.500 -0.028 0.000 1.177 66 K HN -0.076 nan 8.250 nan 0.000 0.570 67 L N 1.693 122.759 121.223 -0.263 0.000 2.319 67 L HA 0.404 4.744 4.340 -0.000 0.000 0.281 67 L C -1.301 175.323 176.870 -0.410 0.000 1.005 67 L CA -0.529 54.183 54.840 -0.214 0.000 0.828 67 L CB 0.740 42.690 42.059 -0.181 0.000 1.227 67 L HN -0.007 nan 8.230 nan 0.000 0.415 68 Y N 1.836 122.131 120.300 -0.008 0.000 2.462 68 Y HA 0.450 5.000 4.550 -0.000 0.000 0.346 68 Y C 0.127 176.018 175.900 -0.014 0.000 0.976 68 Y CA -0.900 57.199 58.100 -0.002 0.000 1.044 68 Y CB 2.109 40.574 38.460 0.008 0.000 1.230 68 Y HN 0.355 nan 8.280 nan 0.000 0.455 69 K N 3.215 123.700 120.400 0.141 0.000 2.276 69 K HA 0.344 4.664 4.320 -0.000 0.000 0.285 69 K C 0.019 176.668 176.600 0.081 0.000 1.062 69 K CA -0.030 56.307 56.287 0.083 0.000 0.918 69 K CB 0.451 32.988 32.500 0.062 0.000 1.055 69 K HN 0.841 nan 8.250 nan 0.000 0.477 70 L N 2.748 124.001 121.223 0.051 0.000 2.221 70 L HA 0.128 4.468 4.340 -0.000 0.000 0.202 70 L C 1.122 178.009 176.870 0.028 0.000 1.074 70 L CA 0.545 55.399 54.840 0.024 0.000 0.795 70 L CB -0.042 42.017 42.059 0.000 0.000 0.960 70 L HN 0.732 nan 8.230 nan 0.000 0.458 71 N N -1.794 116.929 118.700 0.038 0.000 3.343 71 N HA 0.099 4.839 4.740 -0.000 0.000 0.330 71 N C -0.473 175.070 175.510 0.054 0.000 1.560 71 N CA -0.602 52.472 53.050 0.041 0.000 0.752 71 N CB 1.760 40.267 38.487 0.032 0.000 1.863 71 N HN -0.211 nan 8.380 nan 0.000 0.636 72 D N -0.181 120.256 120.400 0.062 0.000 2.339 72 D HA 0.140 4.780 4.640 -0.000 0.000 0.217 72 D C 0.158 176.509 176.300 0.084 0.000 1.050 72 D CA 0.848 54.891 54.000 0.073 0.000 0.856 72 D CB 0.418 41.264 40.800 0.077 0.000 0.922 72 D HN 0.350 nan 8.370 nan 0.000 0.518 73 K N -0.679 119.775 120.400 0.090 0.000 2.491 73 K HA 0.288 4.608 4.320 -0.000 0.000 0.211 73 K C 0.346 177.025 176.600 0.131 0.000 1.210 73 K CA 0.088 56.450 56.287 0.125 0.000 1.003 73 K CB 2.004 34.595 32.500 0.152 0.000 1.009 73 K HN -0.016 nan 8.250 nan 0.000 0.577 74 I N 0.939 121.567 120.570 0.096 0.000 2.608 74 I HA 0.517 4.687 4.170 -0.000 0.000 0.295 74 I C -0.871 175.294 176.117 0.080 0.000 1.049 74 I CA -1.039 60.321 61.300 0.100 0.000 1.063 74 I CB 2.157 40.203 38.000 0.077 0.000 1.248 74 I HN -0.098 nan 8.210 nan 0.000 0.424 75 A N 4.496 127.367 122.820 0.086 0.000 2.594 75 A HA 0.927 5.247 4.320 -0.000 0.000 0.291 75 A C -1.180 176.425 177.584 0.034 0.000 1.105 75 A CA -0.638 51.431 52.037 0.053 0.000 0.694 75 A CB 2.030 21.050 19.000 0.033 0.000 1.291 75 A HN 0.659 nan 8.150 nan 0.000 0.410 76 V N -2.579 117.338 119.914 0.005 0.000 3.040 76 V HA 0.977 5.097 4.120 -0.000 0.000 0.312 76 V C -0.078 176.042 176.094 0.043 0.000 1.115 76 V CA -0.446 61.824 62.300 -0.050 0.000 0.998 76 V CB 1.325 33.002 31.823 -0.243 0.000 1.042 76 V HN 2.130 nan 8.190 nan 0.000 0.433 77 A N 2.341 125.180 122.820 0.031 0.000 2.318 77 A HA 0.876 5.196 4.320 -0.000 0.000 0.324 77 A C -0.578 177.052 177.584 0.076 0.000 1.170 77 A CA -0.683 51.370 52.037 0.027 0.000 0.810 77 A CB 1.461 20.432 19.000 -0.048 0.000 1.198 77 A HN 1.269 nan 8.150 nan 0.000 0.484 78 V N 1.180 121.140 119.914 0.077 0.000 2.547 78 V HA 0.752 4.872 4.120 -0.000 0.000 0.299 78 V C 0.369 176.412 176.094 -0.084 0.000 1.040 78 V CA -0.082 62.207 62.300 -0.019 0.000 0.913 78 V CB 1.560 33.429 31.823 0.076 0.000 0.992 78 V HN 1.259 nan 8.190 nan 0.000 0.449 79 A N 3.093 125.808 122.820 -0.175 0.000 2.457 79 A HA 0.927 5.247 4.320 -0.000 0.000 0.283 79 A C 0.155 177.649 177.584 -0.150 0.000 1.166 79 A CA 0.275 52.234 52.037 -0.130 0.000 0.740 79 A CB 1.051 19.979 19.000 -0.120 0.000 1.181 79 A HN 1.749 nan 8.150 nan 0.000 0.446 80 G N 0.769 109.510 108.800 -0.098 0.000 2.292 80 G HA2 0.257 4.217 3.960 -0.000 0.000 0.194 80 G HA3 0.257 4.217 3.960 -0.000 0.000 0.194 80 G C -1.322 173.546 174.900 -0.053 0.000 1.329 80 G CA -0.896 44.157 45.100 -0.078 0.000 1.100 80 G HN 0.804 nan 8.290 nan 0.000 0.470 81 L N 2.560 123.754 121.223 -0.047 0.000 2.385 81 L HA 0.256 4.596 4.340 -0.000 0.000 0.281 81 L C 2.167 179.021 176.870 -0.027 0.000 1.106 81 L CA 0.845 55.672 54.840 -0.022 0.000 0.856 81 L CB -0.134 41.920 42.059 -0.008 0.000 1.186 81 L HN 0.795 nan 8.230 nan 0.000 0.453 82 T N 2.477 117.028 114.554 -0.006 0.000 2.684 82 T HA -0.223 4.127 4.350 -0.000 0.000 0.267 82 T C 1.927 176.620 174.700 -0.011 0.000 1.036 82 T CA 1.741 63.846 62.100 0.007 0.000 1.148 82 T CB 0.149 69.049 68.868 0.054 0.000 0.863 82 T HN 0.739 nan 8.240 nan 0.000 0.436 83 A N 2.007 124.830 122.820 0.005 0.000 1.908 83 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 83 A C 2.111 179.711 177.584 0.026 0.000 1.181 83 A CA 2.013 54.057 52.037 0.011 0.000 0.627 83 A CB -0.790 18.220 19.000 0.017 0.000 0.818 83 A HN 0.383 nan 8.150 nan 0.000 0.445 84 D N -0.104 120.323 120.400 0.044 0.000 2.117 84 D HA -0.010 4.630 4.640 -0.000 0.000 0.197 84 D C 2.225 178.576 176.300 0.084 0.000 0.987 84 D CA 1.503 55.586 54.000 0.139 0.000 0.829 84 D CB -0.407 40.489 40.800 0.161 0.000 0.961 84 D HN 0.427 nan 8.370 nan 0.000 0.460 85 A N 0.937 123.744 122.820 -0.022 0.000 1.902 85 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 85 A C 2.027 179.580 177.584 -0.052 0.000 1.181 85 A CA 1.420 53.428 52.037 -0.048 0.000 0.623 85 A CB -0.492 18.430 19.000 -0.130 0.000 0.818 85 A HN 0.190 nan 8.150 nan 0.000 0.443 86 E N -0.373 119.756 120.200 -0.119 0.000 2.110 86 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 86 E C 1.895 178.451 176.600 -0.075 0.000 0.988 86 E CA 0.992 57.297 56.400 -0.158 0.000 0.804 86 E CB -0.249 29.379 29.700 -0.120 0.000 0.745 86 E HN 0.528 nan 8.360 nan 0.000 0.458 87 I N 1.195 121.757 120.570 -0.013 0.000 2.163 87 I HA -0.277 3.893 4.170 -0.000 0.000 0.243 87 I C 2.456 178.540 176.117 -0.055 0.000 1.085 87 I CA 1.366 62.676 61.300 0.016 0.000 1.347 87 I CB -1.006 37.076 38.000 0.136 0.000 1.044 87 I HN 0.171 nan 8.210 nan 0.000 0.408 88 L N -0.209 120.938 121.223 -0.127 0.000 2.093 88 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 88 L C 2.551 179.337 176.870 -0.141 0.000 1.085 88 L CA 0.831 55.557 54.840 -0.189 0.000 0.755 88 L CB -0.435 41.515 42.059 -0.181 0.000 0.904 88 L HN 0.152 nan 8.230 nan 0.000 0.435 89 I N 0.414 120.911 120.570 -0.122 0.000 2.179 89 I HA -0.299 3.871 4.170 -0.000 0.000 0.242 89 I C 2.323 178.377 176.117 -0.104 0.000 1.088 89 I CA 1.667 62.867 61.300 -0.166 0.000 1.357 89 I CB -1.346 36.522 38.000 -0.220 0.000 1.051 89 I HN 0.395 nan 8.210 nan 0.000 0.409 90 N N 0.842 119.497 118.700 -0.075 0.000 2.120 90 N HA -0.204 4.536 4.740 -0.000 0.000 0.188 90 N C 1.898 177.396 175.510 -0.020 0.000 1.024 90 N CA 2.517 55.547 53.050 -0.034 0.000 0.852 90 N CB -0.151 38.326 38.487 -0.017 0.000 1.003 90 N HN 0.459 nan 8.380 nan 0.000 0.424 91 T N -2.589 111.947 114.554 -0.029 0.000 2.788 91 T HA 0.020 4.370 4.350 -0.000 0.000 0.268 91 T C 1.938 176.638 174.700 -0.001 0.000 1.044 91 T CA 1.208 63.301 62.100 -0.011 0.000 1.139 91 T CB -0.774 68.077 68.868 -0.027 0.000 0.867 91 T HN 0.257 nan 8.240 nan 0.000 0.454 92 A N 2.364 125.160 122.820 -0.040 0.000 1.865 92 A HA -0.077 4.243 4.320 -0.000 0.000 0.217 92 A C 2.605 180.195 177.584 0.009 0.000 1.191 92 A CA 1.641 53.660 52.037 -0.030 0.000 0.623 92 A CB -0.763 18.169 19.000 -0.112 0.000 0.826 92 A HN 0.585 nan 8.150 nan 0.000 0.444 93 R N -0.676 119.820 120.500 -0.006 0.000 2.127 93 R HA -0.065 4.275 4.340 -0.000 0.000 0.238 93 R C 1.906 178.225 176.300 0.032 0.000 1.134 93 R CA 1.525 57.632 56.100 0.011 0.000 0.975 93 R CB -0.474 29.833 30.300 0.010 0.000 0.865 93 R HN 0.605 nan 8.270 nan 0.000 0.447 94 I N -0.838 119.759 120.570 0.045 0.000 2.333 94 I HA -0.220 3.950 4.170 -0.000 0.000 0.246 94 I C 2.431 178.614 176.117 0.110 0.000 1.106 94 I CA 1.073 62.411 61.300 0.064 0.000 1.411 94 I CB -0.289 37.746 38.000 0.057 0.000 1.082 94 I HN 0.161 nan 8.210 nan 0.000 0.420 95 H N 1.534 120.611 119.070 0.011 0.000 2.387 95 H HA -0.135 4.421 4.556 -0.000 0.000 0.299 95 H C 2.069 177.436 175.328 0.066 0.000 1.099 95 H CA 1.545 57.611 56.048 0.030 0.000 1.315 95 H CB -0.058 29.702 29.762 -0.004 0.000 1.380 95 H HN 0.302 nan 8.280 nan 0.000 0.513 96 A N 0.503 123.301 122.820 -0.036 0.000 1.858 96 A HA -0.183 4.137 4.320 -0.000 0.000 0.216 96 A C 2.323 179.917 177.584 0.016 0.000 1.190 96 A CA 1.648 53.641 52.037 -0.072 0.000 0.617 96 A CB -0.445 18.536 19.000 -0.032 0.000 0.827 96 A HN 0.456 nan 8.150 nan 0.000 0.443 97 Q N 0.196 120.016 119.800 0.033 0.000 2.135 97 Q HA -0.162 4.178 4.340 -0.000 0.000 0.204 97 Q C 1.847 177.872 176.000 0.042 0.000 0.981 97 Q CA 1.546 57.373 55.803 0.041 0.000 0.856 97 Q CB -0.647 28.112 28.738 0.035 0.000 0.902 97 Q HN 0.662 nan 8.270 nan 0.000 0.425 98 N N 0.065 118.795 118.700 0.051 0.000 2.084 98 N HA -0.169 4.571 4.740 -0.000 0.000 0.190 98 N C 1.661 177.180 175.510 0.015 0.000 1.030 98 N CA 1.036 54.110 53.050 0.040 0.000 0.849 98 N CB -0.641 37.905 38.487 0.098 0.000 1.012 98 N HN 0.314 nan 8.380 nan 0.000 0.423 99 Y N 1.250 121.508 120.300 -0.069 0.000 2.128 99 Y HA -0.199 4.351 4.550 0.000 0.000 0.284 99 Y C 2.294 178.219 175.900 0.042 0.000 1.154 99 Y CA 1.275 59.371 58.100 -0.007 0.000 1.149 99 Y CB -0.492 37.904 38.460 -0.107 0.000 0.976 99 Y HN 0.025 nan 8.280 nan 0.000 0.505 100 L N 1.032 122.353 121.223 0.164 0.000 2.079 100 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 100 L C 2.331 179.197 176.870 -0.007 0.000 1.081 100 L CA 2.132 57.035 54.840 0.104 0.000 0.752 100 L CB -0.813 41.303 42.059 0.096 0.000 0.896 100 L HN 0.233 nan 8.230 nan 0.000 0.433 101 K N -1.856 118.518 120.400 -0.043 0.000 2.217 101 K HA -0.092 4.228 4.320 -0.000 0.000 0.202 101 K C 1.736 178.238 176.600 -0.164 0.000 1.051 101 K CA 1.431 57.672 56.287 -0.076 0.000 0.952 101 K CB 0.034 32.500 32.500 -0.057 0.000 0.736 101 K HN 0.382 nan 8.250 nan 0.000 0.453 102 T N -0.455 113.922 114.554 -0.296 0.000 2.809 102 T HA -0.051 4.299 4.350 -0.000 0.000 0.260 102 T C 0.836 175.147 174.700 -0.648 0.000 1.039 102 T CA 1.076 62.849 62.100 -0.546 0.000 1.141 102 T CB -0.108 68.244 68.868 -0.859 0.000 0.869 102 T HN 0.237 nan 8.240 nan 0.000 0.437 103 Y N 0.474 120.589 120.300 -0.307 0.000 2.444 103 Y HA 0.403 4.953 4.550 -0.000 0.000 0.249 103 Y C 0.982 176.799 175.900 -0.137 0.000 1.134 103 Y CA -1.011 56.931 58.100 -0.263 0.000 1.261 103 Y CB -0.036 38.153 38.460 -0.450 0.000 1.143 103 Y HN 0.026 nan 8.280 nan 0.000 0.523 104 N N 2.013 120.719 118.700 0.010 0.000 2.740 104 N HA -0.217 4.523 4.740 -0.000 0.000 0.248 104 N C -0.922 174.633 175.510 0.076 0.000 1.062 104 N CA 1.173 54.243 53.050 0.033 0.000 0.704 104 N CB -1.040 37.457 38.487 0.016 0.000 0.968 104 N HN 0.577 nan 8.380 nan 0.000 0.547 105 E N -0.403 119.874 120.200 0.129 0.000 2.372 105 E HA 0.209 4.559 4.350 -0.000 0.000 0.279 105 E C -1.177 175.574 176.600 0.251 0.000 0.946 105 E CA -0.820 55.679 56.400 0.164 0.000 0.769 105 E CB 1.415 31.219 29.700 0.173 0.000 1.230 105 E HN 0.019 nan 8.360 nan 0.000 0.442 106 D N 1.613 122.113 120.400 0.167 0.000 2.382 106 D HA 0.092 4.732 4.640 -0.000 0.000 0.240 106 D C 0.052 176.399 176.300 0.078 0.000 1.146 106 D CA 0.177 54.255 54.000 0.130 0.000 0.897 106 D CB 0.912 41.756 40.800 0.073 0.000 1.197 106 D HN 0.353 nan 8.370 nan 0.000 0.432 107 I N 2.025 122.538 120.570 -0.095 0.000 2.556 107 I HA 0.083 4.253 4.170 -0.000 0.000 0.284 107 I C -2.161 173.699 176.117 -0.429 0.000 1.114 107 I CA -1.618 59.302 61.300 -0.632 0.000 1.418 107 I CB 0.852 38.437 38.000 -0.691 0.000 1.394 107 I HN 0.021 nan 8.210 nan 0.000 0.552 108 P HA -0.030 nan 4.420 nan 0.000 0.266 108 P C 0.862 178.027 177.300 -0.225 0.000 1.195 108 P CA -0.217 62.732 63.100 -0.251 0.000 0.768 108 P CB 0.724 32.292 31.700 -0.219 0.000 0.838 109 V N 3.111 122.958 119.914 -0.112 0.000 2.282 109 V HA -0.285 3.835 4.120 -0.000 0.000 0.249 109 V C 2.175 178.099 176.094 -0.284 0.000 1.057 109 V CA 2.290 64.527 62.300 -0.105 0.000 1.032 109 V CB -1.048 30.822 31.823 0.080 0.000 0.645 109 V HN 0.713 nan 8.190 nan 0.000 0.447 110 E N 0.008 120.051 120.200 -0.262 0.000 2.106 110 E HA -0.208 4.142 4.350 -0.000 0.000 0.192 110 E C 2.211 178.549 176.600 -0.436 0.000 0.984 110 E CA 1.470 57.570 56.400 -0.500 0.000 0.806 110 E CB -0.182 29.381 29.700 -0.229 0.000 0.750 110 E HN 0.629 nan 8.360 nan 0.000 0.458 111 I N 1.232 121.633 120.570 -0.282 0.000 2.194 111 I HA -0.301 3.869 4.170 -0.000 0.000 0.246 111 I C 2.672 178.663 176.117 -0.209 0.000 1.093 111 I CA 1.009 62.176 61.300 -0.221 0.000 1.355 111 I CB -0.254 37.601 38.000 -0.241 0.000 1.046 111 I HN 0.283 nan 8.210 nan 0.000 0.413 112 L N 0.096 121.158 121.223 -0.269 0.000 2.093 112 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 112 L C 2.450 179.115 176.870 -0.342 0.000 1.085 112 L CA 1.192 55.924 54.840 -0.179 0.000 0.755 112 L CB -0.034 41.906 42.059 -0.198 0.000 0.904 112 L HN -0.026 nan 8.230 nan 0.000 0.435 113 V N 0.148 119.675 119.914 -0.646 0.000 2.358 113 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 113 V C 2.719 178.260 176.094 -0.921 0.000 1.047 113 V CA 2.010 63.688 62.300 -1.037 0.000 1.035 113 V CB -0.756 30.158 31.823 -1.515 0.000 0.658 113 V HN 0.509 nan 8.190 nan 0.000 0.452 114 R N 0.179 120.170 120.500 -0.847 0.000 2.096 114 R HA -0.215 4.125 4.340 -0.000 0.000 0.235 114 R C 2.449 178.551 176.300 -0.329 0.000 1.127 114 R CA 1.762 57.462 56.100 -0.667 0.000 0.968 114 R CB -0.184 29.908 30.300 -0.348 0.000 0.861 114 R HN 0.348 nan 8.270 nan 0.000 0.440 115 R N 1.001 121.344 120.500 -0.262 0.000 2.070 115 R HA -0.064 4.276 4.340 -0.000 0.000 0.232 115 R C 2.255 178.445 176.300 -0.183 0.000 1.138 115 R CA 1.663 57.634 56.100 -0.215 0.000 0.936 115 R CB -1.021 29.106 30.300 -0.288 0.000 0.839 115 R HN 0.307 nan 8.270 nan 0.000 0.429 116 L N 0.102 121.214 121.223 -0.186 0.000 2.042 116 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 116 L C 2.226 179.050 176.870 -0.077 0.000 1.076 116 L CA 1.845 56.608 54.840 -0.129 0.000 0.749 116 L CB -0.351 41.647 42.059 -0.103 0.000 0.893 116 L HN 0.293 nan 8.230 nan 0.000 0.432 117 S N -0.581 115.055 115.700 -0.106 0.000 2.399 117 S HA -0.184 4.286 4.470 -0.000 0.000 0.231 117 S C 1.442 176.062 174.600 0.033 0.000 1.022 117 S CA 1.224 59.423 58.200 -0.002 0.000 0.983 117 S CB -0.247 62.945 63.200 -0.014 0.000 0.803 117 S HN 0.453 nan 8.310 nan 0.000 0.480 118 D N 1.300 121.694 120.400 -0.010 0.000 2.144 118 D HA -0.016 4.624 4.640 -0.000 0.000 0.200 118 D C 1.859 178.193 176.300 0.057 0.000 0.978 118 D CA 0.594 54.610 54.000 0.027 0.000 0.833 118 D CB -0.187 40.609 40.800 -0.005 0.000 0.961 118 D HN 0.254 nan 8.370 nan 0.000 0.470 119 I N 1.171 121.760 120.570 0.033 0.000 2.179 119 I HA -0.221 3.949 4.170 -0.000 0.000 0.242 119 I C 2.163 178.394 176.117 0.189 0.000 1.088 119 I CA 1.175 62.533 61.300 0.097 0.000 1.357 119 I CB -0.769 37.228 38.000 -0.005 0.000 1.051 119 I HN 0.026 nan 8.210 nan 0.000 0.409 120 K N 0.214 120.668 120.400 0.090 0.000 2.032 120 K HA -0.229 4.091 4.320 -0.000 0.000 0.209 120 K C 2.134 178.849 176.600 0.192 0.000 1.048 120 K CA 1.201 57.578 56.287 0.150 0.000 0.927 120 K CB -0.276 32.280 32.500 0.094 0.000 0.712 120 K HN 0.266 nan 8.250 nan 0.000 0.441 121 Q N 0.773 120.650 119.800 0.129 0.000 2.181 121 Q HA -0.147 4.193 4.340 -0.000 0.000 0.205 121 Q C 1.989 178.016 176.000 0.045 0.000 0.980 121 Q CA 1.982 57.838 55.803 0.088 0.000 0.862 121 Q CB -0.342 28.443 28.738 0.078 0.000 0.905 121 Q HN 0.420 nan 8.270 nan 0.000 0.429 122 G N -0.502 108.342 108.800 0.074 0.000 2.421 122 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.216 122 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.216 122 G C 0.930 175.650 174.900 -0.301 0.000 1.171 122 G CA 0.699 45.736 45.100 -0.105 0.000 0.775 122 G HN 0.408 nan 8.290 nan 0.000 0.543 123 Y N 1.186 121.417 120.300 -0.116 0.000 2.716 123 Y HA 0.018 4.568 4.550 -0.000 0.000 0.302 123 Y C 2.881 178.698 175.900 -0.138 0.000 1.160 123 Y CA 1.240 59.279 58.100 -0.101 0.000 1.362 123 Y CB -0.094 38.382 38.460 0.027 0.000 0.988 123 Y HN 0.141 nan 8.280 nan 0.000 0.546 124 T N -1.758 112.770 114.554 -0.043 0.000 3.040 124 T HA -0.051 4.299 4.350 -0.000 0.000 0.252 124 T C 1.681 176.278 174.700 -0.171 0.000 1.064 124 T CA 0.651 62.703 62.100 -0.080 0.000 1.110 124 T CB 0.208 69.054 68.868 -0.037 0.000 0.921 124 T HN 0.321 nan 8.240 nan 0.000 0.480 125 Q N 0.191 119.842 119.800 -0.249 0.000 2.280 125 Q HA 0.105 4.445 4.340 -0.000 0.000 0.228 125 Q C -0.482 175.439 176.000 -0.132 0.000 0.857 125 Q CA 0.010 55.699 55.803 -0.191 0.000 0.939 125 Q CB 0.520 29.207 28.738 -0.085 0.000 1.114 125 Q HN 0.748 nan 8.270 nan 0.000 0.514 126 H N -5.347 113.677 119.070 -0.077 0.000 3.024 126 H HA 0.535 5.091 4.556 -0.000 0.000 0.324 126 H C 0.165 175.413 175.328 -0.133 0.000 1.347 126 H CA -0.271 55.725 56.048 -0.087 0.000 1.182 126 H CB 0.768 30.488 29.762 -0.070 0.000 1.889 126 H HN 0.012 nan 8.280 nan 0.000 0.528 127 G N -0.432 108.410 108.800 0.070 0.000 2.278 127 G HA2 0.137 4.097 3.960 -0.000 0.000 0.210 127 G HA3 0.137 4.097 3.960 -0.000 0.000 0.210 127 G C 1.326 176.190 174.900 -0.061 0.000 1.000 127 G CA 0.754 45.839 45.100 -0.025 0.000 0.635 127 G HN 2.024 nan 8.290 nan 0.000 0.495 128 G N -0.185 108.584 108.800 -0.052 0.000 2.187 128 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.261 128 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.261 128 G C 0.366 175.245 174.900 -0.036 0.000 1.000 128 G CA 1.124 46.203 45.100 -0.034 0.000 0.718 128 G HN 1.377 nan 8.290 nan 0.000 0.519 129 L N -0.403 120.784 121.223 -0.060 0.000 2.334 129 L HA 0.629 4.969 4.340 -0.000 0.000 0.270 129 L C 1.331 178.211 176.870 0.015 0.000 1.018 129 L CA -1.454 53.372 54.840 -0.024 0.000 0.811 129 L CB 1.170 43.212 42.059 -0.028 0.000 1.271 129 L HN 0.390 nan 8.230 nan 0.000 0.443 130 R N 0.695 121.199 120.500 0.007 0.000 2.641 130 R HA 0.410 4.750 4.340 -0.000 0.000 0.269 130 R C -2.631 173.653 176.300 -0.028 0.000 1.074 130 R CA -1.306 54.789 56.100 -0.007 0.000 1.133 130 R CB -0.217 30.064 30.300 -0.030 0.000 1.029 130 R HN 0.222 nan 8.270 nan 0.000 0.488 131 P HA 0.097 nan 4.420 nan 0.000 0.274 131 P C -1.005 176.192 177.300 -0.172 0.000 1.256 131 P CA -0.350 62.732 63.100 -0.030 0.000 0.795 131 P CB 0.326 32.056 31.700 0.049 0.000 1.038 132 F N -0.186 119.681 119.950 -0.139 0.000 2.438 132 F HA 0.329 4.856 4.527 -0.000 0.000 0.356 132 F C 1.684 177.421 175.800 -0.104 0.000 1.099 132 F CA 0.066 57.975 58.000 -0.152 0.000 1.185 132 F CB -0.051 38.828 39.000 -0.202 0.000 1.115 132 F HN 0.238 nan 8.300 nan 0.000 0.526 133 G N 3.527 112.361 108.800 0.057 0.000 3.102 133 G HA2 0.423 4.383 3.960 -0.000 0.000 0.264 133 G HA3 0.423 4.383 3.960 -0.000 0.000 0.264 133 G C -0.743 174.135 174.900 -0.038 0.000 0.788 133 G CA -0.047 45.062 45.100 0.015 0.000 2.029 133 G HN 0.448 nan 8.290 nan 0.000 0.608 134 V N -0.014 119.853 119.914 -0.079 0.000 2.932 134 V HA 0.616 4.736 4.120 -0.000 0.000 0.307 134 V C -0.398 175.510 176.094 -0.310 0.000 1.147 134 V CA -0.792 61.352 62.300 -0.260 0.000 0.951 134 V CB 2.453 34.019 31.823 -0.428 0.000 1.031 134 V HN 0.336 nan 8.190 nan 0.000 0.426 135 S N 2.796 118.262 115.700 -0.390 0.000 2.532 135 S HA 0.807 5.277 4.470 -0.000 0.000 0.299 135 S C -1.202 173.158 174.600 -0.401 0.000 1.105 135 S CA -0.332 57.706 58.200 -0.271 0.000 1.018 135 S CB 1.070 64.191 63.200 -0.131 0.000 1.021 135 S HN 0.456 nan 8.310 nan 0.000 0.483 136 F N 2.253 122.141 119.950 -0.104 0.000 2.492 136 F HA 0.618 5.145 4.527 0.000 0.000 0.327 136 F C 0.042 175.712 175.800 -0.216 0.000 1.079 136 F CA -0.861 56.974 58.000 -0.276 0.000 0.967 136 F CB 1.315 39.925 39.000 -0.651 0.000 1.169 136 F HN 0.308 nan 8.300 nan 0.000 0.472 137 I N 3.140 123.704 120.570 -0.010 0.000 2.382 137 I HA 0.249 4.419 4.170 -0.000 0.000 0.286 137 I C -1.283 174.826 176.117 -0.013 0.000 1.002 137 I CA -0.679 60.646 61.300 0.041 0.000 1.135 137 I CB 1.004 38.999 38.000 -0.007 0.000 1.288 137 I HN 0.434 nan 8.210 nan 0.000 0.448 138 Y N 5.079 125.482 120.300 0.172 0.000 2.320 138 Y HA 0.652 5.202 4.550 -0.000 0.000 0.334 138 Y C 0.432 176.422 175.900 0.150 0.000 1.055 138 Y CA -0.858 57.324 58.100 0.137 0.000 1.143 138 Y CB 1.525 40.071 38.460 0.144 0.000 1.193 138 Y HN 0.535 nan 8.280 nan 0.000 0.477 139 A N 2.617 125.579 122.820 0.237 0.000 2.340 139 A HA 0.853 5.173 4.320 -0.000 0.000 0.297 139 A C -0.032 177.677 177.584 0.208 0.000 1.195 139 A CA -0.054 52.097 52.037 0.189 0.000 0.769 139 A CB 0.401 19.458 19.000 0.096 0.000 1.163 139 A HN 0.904 nan 8.150 nan 0.000 0.472 140 G N 0.024 108.974 108.800 0.250 0.000 2.687 140 G HA2 0.587 4.547 3.960 -0.000 0.000 0.291 140 G HA3 0.587 4.547 3.960 -0.000 0.000 0.291 140 G C -1.992 173.084 174.900 0.293 0.000 1.420 140 G CA -0.511 44.736 45.100 0.245 0.000 0.796 140 G HN 1.086 nan 8.290 nan 0.000 0.485 141 Y N 0.813 121.165 120.300 0.087 0.000 2.492 141 Y HA 0.592 5.142 4.550 -0.000 0.000 0.346 141 Y C -1.513 174.371 175.900 -0.027 0.000 0.997 141 Y CA -0.956 57.134 58.100 -0.017 0.000 1.025 141 Y CB 2.314 40.693 38.460 -0.135 0.000 1.263 141 Y HN 0.903 nan 8.280 nan 0.000 0.454 142 D N 2.037 121.989 120.400 -0.746 0.000 2.602 142 D HA 0.170 4.810 4.640 -0.000 0.000 0.236 142 D C -0.727 175.156 176.300 -0.694 0.000 1.209 142 D CA -0.661 53.062 54.000 -0.462 0.000 0.831 142 D CB 1.100 41.788 40.800 -0.186 0.000 1.478 142 D HN 0.467 nan 8.370 nan 0.000 0.438 143 D N 0.069 120.278 120.400 -0.318 0.000 2.332 143 D HA -0.094 4.546 4.640 -0.000 0.000 0.244 143 D C 0.708 176.870 176.300 -0.230 0.000 1.136 143 D CA 0.022 53.888 54.000 -0.224 0.000 0.884 143 D CB 0.021 40.786 40.800 -0.058 0.000 0.906 143 D HN 0.509 nan 8.370 nan 0.000 0.520 144 R N -0.655 119.667 120.500 -0.295 0.000 2.476 144 R HA 0.334 4.674 4.340 -0.000 0.000 0.276 144 R C 0.479 176.477 176.300 -0.503 0.000 0.941 144 R CA 0.080 55.945 56.100 -0.392 0.000 1.088 144 R CB 0.626 30.651 30.300 -0.459 0.000 1.216 144 R HN 0.197 nan 8.270 nan 0.000 0.533 145 G N -0.548 108.075 108.800 -0.296 0.000 2.827 145 G HA2 0.155 4.115 3.960 -0.000 0.000 0.202 145 G HA3 0.155 4.115 3.960 -0.000 0.000 0.202 145 G C -1.519 173.159 174.900 -0.370 0.000 1.185 145 G CA -0.649 44.145 45.100 -0.510 0.000 0.920 145 G HN 0.042 nan 8.290 nan 0.000 0.550 146 Y N 1.657 122.021 120.300 0.106 0.000 2.526 146 Y HA 0.476 5.026 4.550 0.000 0.000 0.330 146 Y C 0.944 176.876 175.900 0.054 0.000 1.156 146 Y CA 0.503 58.698 58.100 0.157 0.000 1.419 146 Y CB 0.701 39.271 38.460 0.183 0.000 1.250 146 Y HN 0.244 nan 8.280 nan 0.000 0.540 147 Q N 2.234 122.154 119.800 0.199 0.000 2.423 147 Q HA 0.664 5.004 4.340 -0.000 0.000 0.278 147 Q C -1.837 174.166 176.000 0.006 0.000 1.097 147 Q CA -1.213 54.596 55.803 0.011 0.000 0.809 147 Q CB 2.925 31.669 28.738 0.010 0.000 1.391 147 Q HN 0.499 nan 8.270 nan 0.000 0.428 148 L N 1.973 123.082 121.223 -0.190 0.000 2.406 148 L HA 0.554 4.894 4.340 -0.000 0.000 0.272 148 L C -1.939 174.853 176.870 -0.131 0.000 0.980 148 L CA -0.198 54.624 54.840 -0.030 0.000 0.831 148 L CB 1.243 43.325 42.059 0.039 0.000 1.253 148 L HN 0.584 nan 8.230 nan 0.000 0.406 149 Y N 1.651 122.130 120.300 0.298 0.000 2.633 149 Y HA 0.805 5.355 4.550 -0.000 0.000 0.339 149 Y C 0.135 176.344 175.900 0.515 0.000 1.045 149 Y CA -0.786 57.542 58.100 0.380 0.000 1.098 149 Y CB 2.625 41.202 38.460 0.196 0.000 1.296 149 Y HN 0.423 nan 8.280 nan 0.000 0.494 150 T N 1.301 116.304 114.554 0.749 0.000 2.993 150 T HA 0.598 4.948 4.350 -0.000 0.000 0.312 150 T C -1.516 173.525 174.700 0.569 0.000 1.115 150 T CA -0.831 61.608 62.100 0.564 0.000 1.027 150 T CB 0.888 69.978 68.868 0.371 0.000 1.116 150 T HN 0.695 nan 8.240 nan 0.000 0.464 151 S N 2.860 118.866 115.700 0.510 0.000 2.546 151 S HA 0.854 5.324 4.470 -0.000 0.000 0.274 151 S C -0.843 173.913 174.600 0.260 0.000 1.121 151 S CA -1.003 57.455 58.200 0.430 0.000 0.887 151 S CB 1.710 65.224 63.200 0.522 0.000 1.094 151 S HN 0.864 nan 8.310 nan 0.000 0.474 152 N N -0.059 118.754 118.700 0.188 0.000 2.761 152 N HA 0.658 5.398 4.740 -0.000 0.000 0.283 152 N C -2.760 172.804 175.510 0.090 0.000 1.377 152 N CA -2.166 50.941 53.050 0.095 0.000 0.791 152 N CB 0.162 38.693 38.487 0.074 0.000 1.540 152 N HN 0.228 nan 8.380 nan 0.000 0.539 153 P HA -0.250 nan 4.420 nan 0.000 0.218 153 P C 0.997 178.349 177.300 0.087 0.000 1.150 153 P CA 2.078 65.224 63.100 0.076 0.000 0.841 153 P CB 0.010 31.743 31.700 0.054 0.000 0.784 154 S N -2.003 113.742 115.700 0.075 0.000 2.423 154 S HA 0.056 4.526 4.470 -0.000 0.000 0.231 154 S C 1.708 176.362 174.600 0.089 0.000 1.014 154 S CA 1.038 59.279 58.200 0.068 0.000 0.965 154 S CB -1.275 61.960 63.200 0.059 0.000 0.785 154 S HN 0.306 nan 8.310 nan 0.000 0.495 155 G N 1.106 109.977 108.800 0.118 0.000 2.134 155 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.209 155 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.209 155 G C -0.249 174.758 174.900 0.178 0.000 0.993 155 G CA 0.006 45.189 45.100 0.138 0.000 0.669 155 G HN 0.689 nan 8.290 nan 0.000 0.519 156 N N -0.176 118.627 118.700 0.171 0.000 2.487 156 N HA 0.711 5.451 4.740 -0.000 0.000 0.292 156 N C -0.361 175.311 175.510 0.270 0.000 1.108 156 N CA -0.633 52.514 53.050 0.162 0.000 0.956 156 N CB 0.957 39.499 38.487 0.093 0.000 1.176 156 N HN 0.502 nan 8.380 nan 0.000 0.484 157 Y N -0.775 119.582 120.300 0.094 0.000 2.562 157 Y HA 0.637 5.187 4.550 -0.000 0.000 0.345 157 Y C -1.108 174.878 175.900 0.143 0.000 1.045 157 Y CA -0.852 57.334 58.100 0.143 0.000 1.028 157 Y CB 1.311 39.810 38.460 0.065 0.000 1.297 157 Y HN 0.457 nan 8.280 nan 0.000 0.463 158 T N -0.751 113.985 114.554 0.303 0.000 2.821 158 T HA 0.750 5.100 4.350 -0.000 0.000 0.306 158 T C -0.491 174.276 174.700 0.112 0.000 1.313 158 T CA -0.486 61.651 62.100 0.063 0.000 1.012 158 T CB 1.233 70.031 68.868 -0.116 0.000 1.298 158 T HN 1.385 nan 8.240 nan 0.000 0.502 159 G N -0.447 108.158 108.800 -0.326 0.000 2.389 159 G HA2 0.626 4.586 3.960 -0.000 0.000 0.328 159 G HA3 0.626 4.586 3.960 -0.000 0.000 0.328 159 G C -1.707 172.717 174.900 -0.794 0.000 1.133 159 G CA -0.927 43.871 45.100 -0.504 0.000 0.891 159 G HN 0.656 nan 8.290 nan 0.000 0.485 160 W N -0.086 121.092 121.300 -0.204 0.000 3.032 160 W HA 0.546 5.206 4.660 -0.000 0.000 0.341 160 W C 0.904 177.311 176.519 -0.187 0.000 1.202 160 W CA -0.902 56.344 57.345 -0.164 0.000 1.132 160 W CB 2.059 31.442 29.460 -0.128 0.000 1.465 160 W HN 0.441 nan 8.180 nan 0.000 0.576 161 K N 0.881 121.299 120.400 0.029 0.000 2.276 161 K HA 0.526 4.846 4.320 -0.000 0.000 0.198 161 K C 0.186 176.600 176.600 -0.310 0.000 1.052 161 K CA 0.597 56.793 56.287 -0.151 0.000 0.984 161 K CB 0.655 32.996 32.500 -0.266 0.000 0.836 161 K HN 0.325 nan 8.250 nan 0.000 0.490 162 A N 1.255 123.910 122.820 -0.275 0.000 2.540 162 A HA 0.682 5.002 4.320 -0.000 0.000 0.297 162 A C -1.518 175.952 177.584 -0.190 0.000 1.056 162 A CA -0.618 51.258 52.037 -0.269 0.000 0.700 162 A CB 1.313 20.035 19.000 -0.462 0.000 1.280 162 A HN 0.153 nan 8.150 nan 0.000 0.398 163 I N 0.692 121.123 120.570 -0.233 0.000 3.099 163 I HA 0.653 4.823 4.170 -0.000 0.000 0.308 163 I C -0.885 175.049 176.117 -0.305 0.000 1.405 163 I CA -0.248 60.809 61.300 -0.405 0.000 0.953 163 I CB 2.349 39.859 38.000 -0.817 0.000 1.324 163 I HN 1.089 nan 8.210 nan 0.000 0.495 164 S N 3.482 118.983 115.700 -0.331 0.000 2.595 164 S HA 0.914 5.384 4.470 -0.000 0.000 0.281 164 S C -1.049 173.420 174.600 -0.218 0.000 1.117 164 S CA -0.527 57.539 58.200 -0.224 0.000 0.873 164 S CB 1.852 64.950 63.200 -0.169 0.000 1.108 164 S HN 0.949 nan 8.310 nan 0.000 0.477 165 V N -1.973 117.846 119.914 -0.158 0.000 3.114 165 V HA 1.027 5.147 4.120 -0.000 0.000 0.308 165 V C 0.564 176.591 176.094 -0.110 0.000 1.168 165 V CA 0.097 62.316 62.300 -0.135 0.000 1.015 165 V CB 0.651 32.401 31.823 -0.120 0.000 1.050 165 V HN 2.384 nan 8.190 nan 0.000 0.433 166 G N 0.991 109.730 108.800 -0.102 0.000 2.464 166 G HA2 0.381 4.341 3.960 -0.000 0.000 0.216 166 G HA3 0.381 4.341 3.960 -0.000 0.000 0.216 166 G C 0.256 175.100 174.900 -0.093 0.000 1.186 166 G CA -0.094 44.952 45.100 -0.089 0.000 1.010 166 G HN 2.413 nan 8.290 nan 0.000 0.585 167 A N 0.035 122.810 122.820 -0.075 0.000 2.386 167 A HA 0.556 4.876 4.320 -0.000 0.000 0.248 167 A C 1.133 178.678 177.584 -0.066 0.000 1.082 167 A CA 0.959 52.953 52.037 -0.072 0.000 0.789 167 A CB -0.193 18.785 19.000 -0.037 0.000 1.025 167 A HN 1.908 nan 8.150 nan 0.000 0.490 168 N N 0.621 119.284 118.700 -0.062 0.000 2.707 168 N HA -0.196 4.544 4.740 -0.000 0.000 0.253 168 N C 0.976 176.449 175.510 -0.061 0.000 0.998 168 N CA 1.312 54.331 53.050 -0.051 0.000 0.751 168 N CB -1.806 36.660 38.487 -0.035 0.000 0.920 168 N HN 0.983 nan 8.380 nan 0.000 0.539 169 T N -4.416 110.092 114.554 -0.077 0.000 2.857 169 T HA -0.105 4.245 4.350 -0.000 0.000 0.266 169 T C 1.855 176.505 174.700 -0.084 0.000 1.048 169 T CA 1.382 63.425 62.100 -0.094 0.000 1.139 169 T CB -0.085 68.714 68.868 -0.115 0.000 0.874 169 T HN 0.299 nan 8.240 nan 0.000 0.455 170 S N 1.664 117.326 115.700 -0.065 0.000 2.359 170 S HA -0.040 4.430 4.470 -0.000 0.000 0.224 170 S C 2.467 177.044 174.600 -0.039 0.000 1.035 170 S CA 1.387 59.559 58.200 -0.048 0.000 1.018 170 S CB -0.967 62.213 63.200 -0.034 0.000 0.876 170 S HN 0.708 nan 8.310 nan 0.000 0.448 171 A N 1.337 124.136 122.820 -0.035 0.000 1.877 171 A HA 0.174 4.494 4.320 -0.000 0.000 0.216 171 A C 2.476 180.043 177.584 -0.029 0.000 1.186 171 A CA 1.969 53.991 52.037 -0.026 0.000 0.620 171 A CB -1.418 17.569 19.000 -0.022 0.000 0.822 171 A HN 0.790 nan 8.150 nan 0.000 0.443 172 A N -1.587 121.208 122.820 -0.042 0.000 1.969 172 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 172 A C 2.124 179.676 177.584 -0.054 0.000 1.169 172 A CA 1.965 53.974 52.037 -0.046 0.000 0.635 172 A CB -0.409 18.555 19.000 -0.061 0.000 0.810 172 A HN 0.474 nan 8.150 nan 0.000 0.445 173 Q N -0.511 119.247 119.800 -0.071 0.000 2.079 173 Q HA -0.075 4.265 4.340 -0.000 0.000 0.200 173 Q C 2.110 178.088 176.000 -0.036 0.000 0.974 173 Q CA 2.212 57.968 55.803 -0.079 0.000 0.840 173 Q CB -0.871 27.807 28.738 -0.100 0.000 0.898 173 Q HN 0.574 nan 8.270 nan 0.000 0.430 174 T N 0.622 115.163 114.554 -0.022 0.000 2.708 174 T HA -0.090 4.260 4.350 -0.000 0.000 0.266 174 T C 1.675 176.379 174.700 0.007 0.000 1.037 174 T CA 1.233 63.331 62.100 -0.002 0.000 1.146 174 T CB -0.235 68.632 68.868 -0.002 0.000 0.865 174 T HN 0.221 nan 8.240 nan 0.000 0.435 175 L N 0.342 121.567 121.223 0.003 0.000 2.083 175 L HA -0.048 4.292 4.340 -0.000 0.000 0.209 175 L C 2.422 179.309 176.870 0.029 0.000 1.083 175 L CA 1.075 55.923 54.840 0.014 0.000 0.752 175 L CB -0.576 41.488 42.059 0.008 0.000 0.899 175 L HN 0.263 nan 8.230 nan 0.000 0.433 176 L N -0.745 120.489 121.223 0.019 0.000 2.072 176 L HA -0.186 4.154 4.340 -0.000 0.000 0.205 176 L C 2.521 179.439 176.870 0.080 0.000 1.079 176 L CA 1.035 55.900 54.840 0.041 0.000 0.752 176 L CB -0.390 41.657 42.059 -0.020 0.000 0.906 176 L HN 0.315 nan 8.230 nan 0.000 0.436 177 Q N -0.194 119.635 119.800 0.049 0.000 2.541 177 Q HA -0.168 4.172 4.340 -0.000 0.000 0.215 177 Q C 1.969 178.018 176.000 0.082 0.000 0.977 177 Q CA 0.750 56.596 55.803 0.071 0.000 0.934 177 Q CB 0.192 28.958 28.738 0.046 0.000 0.988 177 Q HN 0.498 nan 8.270 nan 0.000 0.521 178 M N -1.041 118.602 119.600 0.072 0.000 2.657 178 M HA 0.020 4.500 4.480 -0.000 0.000 0.262 178 M C -0.037 176.301 176.300 0.064 0.000 1.213 178 M CA 0.827 56.162 55.300 0.058 0.000 1.182 178 M CB 0.853 33.477 32.600 0.039 0.000 1.303 178 M HN -0.001 nan 8.290 nan 0.000 0.501 179 D N -0.315 120.133 120.400 0.080 0.000 2.440 179 D HA 0.093 4.733 4.640 -0.000 0.000 0.216 179 D C -0.814 175.539 176.300 0.087 0.000 1.150 179 D CA -0.014 54.025 54.000 0.066 0.000 0.832 179 D CB 0.206 41.038 40.800 0.052 0.000 0.992 179 D HN 0.273 nan 8.370 nan 0.000 0.502 180 Y N 2.878 123.187 120.300 0.016 0.000 2.301 180 Y HA 0.283 4.833 4.550 -0.000 0.000 0.325 180 Y C -0.058 175.853 175.900 0.019 0.000 1.203 180 Y CA -0.622 57.489 58.100 0.018 0.000 1.255 180 Y CB 0.750 39.224 38.460 0.024 0.000 1.232 180 Y HN -0.230 nan 8.280 nan 0.000 0.501 181 K N 3.388 123.284 120.400 -0.840 0.000 2.553 181 K HA 0.300 4.620 4.320 -0.000 0.000 0.250 181 K C -0.627 175.581 176.600 -0.654 0.000 0.953 181 K CA -0.825 55.151 56.287 -0.518 0.000 0.800 181 K CB 1.805 34.158 32.500 -0.245 0.000 1.243 181 K HN 0.448 nan 8.250 nan 0.000 0.435 182 D N 2.128 122.343 120.400 -0.308 0.000 2.244 182 D HA -0.237 4.403 4.640 -0.000 0.000 0.197 182 D C 0.716 176.951 176.300 -0.108 0.000 1.006 182 D CA 2.298 56.229 54.000 -0.116 0.000 0.888 182 D CB -0.038 40.765 40.800 0.005 0.000 0.912 182 D HN 0.848 nan 8.370 nan 0.000 0.452 183 D N -1.319 119.005 120.400 -0.126 0.000 2.325 183 D HA 0.024 4.664 4.640 -0.000 0.000 0.225 183 D C 0.819 177.065 176.300 -0.090 0.000 1.096 183 D CA -0.217 53.738 54.000 -0.075 0.000 0.844 183 D CB -0.319 40.452 40.800 -0.047 0.000 0.925 183 D HN 0.104 nan 8.370 nan 0.000 0.513 184 M N 0.152 119.654 119.600 -0.164 0.000 2.206 184 M HA 0.029 4.509 4.480 -0.000 0.000 0.288 184 M C 0.672 176.941 176.300 -0.052 0.000 1.126 184 M CA 0.464 55.687 55.300 -0.128 0.000 1.152 184 M CB 0.451 32.941 32.600 -0.184 0.000 1.383 184 M HN -0.091 nan 8.290 nan 0.000 0.437 185 K N 0.370 120.753 120.400 -0.028 0.000 2.385 185 K HA 0.304 4.624 4.320 -0.000 0.000 0.248 185 K C 0.277 176.880 176.600 0.006 0.000 0.955 185 K CA -0.443 55.840 56.287 -0.006 0.000 0.816 185 K CB 1.875 34.376 32.500 0.001 0.000 1.250 185 K HN 0.510 nan 8.250 nan 0.000 0.434 186 V N 2.392 122.309 119.914 0.005 0.000 2.370 186 V HA -0.297 3.823 4.120 -0.000 0.000 0.252 186 V C 1.132 177.264 176.094 0.063 0.000 1.068 186 V CA 2.492 64.806 62.300 0.022 0.000 1.061 186 V CB -0.430 31.404 31.823 0.019 0.000 0.656 186 V HN 0.723 nan 8.190 nan 0.000 0.455 187 D N -0.522 119.911 120.400 0.056 0.000 2.224 187 D HA -0.105 4.535 4.640 -0.000 0.000 0.205 187 D C 1.811 178.144 176.300 0.055 0.000 0.965 187 D CA 0.967 55.006 54.000 0.065 0.000 0.852 187 D CB -0.214 40.614 40.800 0.047 0.000 0.947 187 D HN 0.467 nan 8.370 nan 0.000 0.494 188 D N 0.329 120.751 120.400 0.037 0.000 2.103 188 D HA -0.035 4.605 4.640 -0.000 0.000 0.199 188 D C 2.085 178.416 176.300 0.051 0.000 0.978 188 D CA 1.130 55.147 54.000 0.028 0.000 0.829 188 D CB -0.500 40.300 40.800 -0.000 0.000 0.981 188 D HN 0.146 nan 8.370 nan 0.000 0.464 189 A N 0.983 123.840 122.820 0.062 0.000 1.883 189 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 189 A C 2.366 180.021 177.584 0.118 0.000 1.186 189 A CA 1.060 53.152 52.037 0.092 0.000 0.624 189 A CB -0.879 18.170 19.000 0.082 0.000 0.822 189 A HN 0.187 nan 8.150 nan 0.000 0.444 190 I N -0.751 119.907 120.570 0.146 0.000 2.151 190 I HA -0.311 3.859 4.170 -0.000 0.000 0.243 190 I C 2.619 178.842 176.117 0.178 0.000 1.080 190 I CA 2.043 63.489 61.300 0.243 0.000 1.339 190 I CB -0.344 37.787 38.000 0.219 0.000 1.039 190 I HN 0.529 nan 8.210 nan 0.000 0.409 191 E N 1.008 121.265 120.200 0.096 0.000 2.077 191 E HA -0.238 4.112 4.350 -0.000 0.000 0.193 191 E C 2.386 179.028 176.600 0.070 0.000 0.989 191 E CA 0.983 57.419 56.400 0.060 0.000 0.800 191 E CB -0.015 29.707 29.700 0.037 0.000 0.746 191 E HN 0.438 nan 8.360 nan 0.000 0.452 192 L N 0.278 121.548 121.223 0.078 0.000 2.012 192 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 192 L C 2.473 179.390 176.870 0.080 0.000 1.073 192 L CA 1.451 56.337 54.840 0.076 0.000 0.748 192 L CB -0.445 41.671 42.059 0.095 0.000 0.891 192 L HN 0.243 nan 8.230 nan 0.000 0.431 193 A N 0.061 122.943 122.820 0.103 0.000 1.865 193 A HA -0.246 4.074 4.320 -0.000 0.000 0.217 193 A C 2.148 179.804 177.584 0.119 0.000 1.191 193 A CA 1.822 53.918 52.037 0.099 0.000 0.623 193 A CB -0.864 18.209 19.000 0.121 0.000 0.826 193 A HN 0.490 nan 8.150 nan 0.000 0.444 194 L N -0.927 120.388 121.223 0.154 0.000 2.083 194 L HA -0.193 4.147 4.340 -0.000 0.000 0.209 194 L C 2.581 179.486 176.870 0.059 0.000 1.083 194 L CA 1.284 56.188 54.840 0.107 0.000 0.752 194 L CB -0.464 41.623 42.059 0.046 0.000 0.899 194 L HN 0.280 nan 8.230 nan 0.000 0.433 195 K N -0.215 120.214 120.400 0.049 0.000 2.026 195 K HA -0.099 4.221 4.320 -0.000 0.000 0.208 195 K C 2.096 178.714 176.600 0.028 0.000 1.048 195 K CA 1.768 58.075 56.287 0.033 0.000 0.929 195 K CB -0.939 31.580 32.500 0.032 0.000 0.713 195 K HN 0.303 nan 8.250 nan 0.000 0.439 196 T N 2.853 117.424 114.554 0.030 0.000 2.622 196 T HA -0.122 4.228 4.350 -0.000 0.000 0.266 196 T C 2.152 176.857 174.700 0.010 0.000 1.047 196 T CA 1.307 63.416 62.100 0.015 0.000 1.159 196 T CB -0.426 68.445 68.868 0.007 0.000 0.863 196 T HN 0.083 nan 8.240 nan 0.000 0.422 197 L N 0.887 122.120 121.223 0.017 0.000 2.012 197 L HA -0.148 4.192 4.340 -0.000 0.000 0.210 197 L C 2.934 179.813 176.870 0.015 0.000 1.073 197 L CA 1.286 56.135 54.840 0.014 0.000 0.748 197 L CB -0.749 41.329 42.059 0.031 0.000 0.891 197 L HN 0.288 nan 8.230 nan 0.000 0.431 198 S N -0.422 115.292 115.700 0.022 0.000 2.420 198 S HA -0.202 4.268 4.470 -0.000 0.000 0.237 198 S C 1.841 176.448 174.600 0.012 0.000 1.023 198 S CA 1.513 59.724 58.200 0.018 0.000 0.991 198 S CB -0.045 63.167 63.200 0.020 0.000 0.792 198 S HN 0.380 nan 8.310 nan 0.000 0.488 199 K N 0.357 120.763 120.400 0.010 0.000 2.361 199 K HA 0.089 4.409 4.320 -0.000 0.000 0.194 199 K C 0.991 177.592 176.600 0.001 0.000 1.032 199 K CA 0.595 56.885 56.287 0.006 0.000 1.048 199 K CB 0.568 33.072 32.500 0.007 0.000 0.842 199 K HN 0.531 nan 8.250 nan 0.000 0.526 203 D N 0.244 120.644 120.400 0.001 0.000 2.398 203 D HA 0.266 4.906 4.640 -0.000 0.000 0.210 203 D C 1.068 177.369 176.300 0.002 0.000 1.094 203 D CA 0.239 54.240 54.000 0.003 0.000 0.839 203 D CB 0.787 41.591 40.800 0.007 0.000 0.963 203 D HN 0.268 nan 8.370 nan 0.000 0.506 204 S N 0.231 115.931 115.700 0.001 0.000 2.661 204 S HA 0.252 4.722 4.470 -0.000 0.000 0.162 204 S C 0.230 174.831 174.600 0.002 0.000 0.788 204 S CA -0.138 58.062 58.200 -0.000 0.000 1.003 204 S CB 0.841 64.039 63.200 -0.003 0.000 0.713 204 S HN 0.089 nan 8.310 nan 0.000 0.519 205 L N 2.991 124.227 121.223 0.022 0.000 2.514 205 L HA 0.418 4.758 4.340 -0.000 0.000 0.257 205 L C -0.297 176.599 176.870 0.042 0.000 1.101 205 L CA -0.102 54.753 54.840 0.025 0.000 0.911 205 L CB 0.674 42.748 42.059 0.026 0.000 1.162 205 L HN 0.490 nan 8.230 nan 0.000 0.477 206 T N -0.767 113.811 114.554 0.040 0.000 2.847 206 T HA 0.246 4.596 4.350 -0.000 0.000 0.279 206 T C 1.217 175.969 174.700 0.086 0.000 0.984 206 T CA 0.238 62.390 62.100 0.087 0.000 0.988 206 T CB 0.603 69.505 68.868 0.057 0.000 1.040 206 T HN 0.470 nan 8.240 nan 0.000 0.528 207 Y N 0.643 120.945 120.300 0.002 0.000 2.293 207 Y HA 0.002 4.552 4.550 -0.000 0.000 0.291 207 Y C 1.837 177.748 175.900 0.017 0.000 1.137 207 Y CA 1.137 59.242 58.100 0.008 0.000 1.202 207 Y CB -1.150 37.313 38.460 0.006 0.000 0.990 207 Y HN 0.670 nan 8.280 nan 0.000 0.537 208 D N 0.951 120.784 120.400 -0.945 0.000 2.392 208 D HA -0.156 4.484 4.640 -0.000 0.000 0.228 208 D C 0.947 177.086 176.300 -0.269 0.000 1.003 208 D CA 0.609 54.202 54.000 -0.678 0.000 0.917 208 D CB -0.344 40.044 40.800 -0.686 0.000 0.890 208 D HN 0.511 nan 8.370 nan 0.000 0.532 209 R N -0.421 119.980 120.500 -0.164 0.000 2.577 209 R HA 0.415 4.755 4.340 -0.000 0.000 0.344 209 R C -0.210 176.073 176.300 -0.028 0.000 1.037 209 R CA -0.203 55.850 56.100 -0.078 0.000 1.102 209 R CB 0.851 31.117 30.300 -0.056 0.000 1.313 209 R HN 0.087 nan 8.270 nan 0.000 0.561 210 L N 0.248 121.466 121.223 -0.008 0.000 2.371 210 L HA 0.485 4.825 4.340 -0.000 0.000 0.262 210 L C -0.500 176.409 176.870 0.065 0.000 1.006 210 L CA -0.846 54.025 54.840 0.052 0.000 0.818 210 L CB 2.555 44.681 42.059 0.111 0.000 1.354 210 L HN -0.018 nan 8.230 nan 0.000 0.415 211 E N 1.494 121.734 120.200 0.065 0.000 2.256 211 E HA 0.521 4.871 4.350 -0.000 0.000 0.268 211 E C -1.746 174.873 176.600 0.032 0.000 0.877 211 E CA -0.546 55.874 56.400 0.032 0.000 0.757 211 E CB 3.161 32.829 29.700 -0.053 0.000 1.183 211 E HN 0.210 nan 8.360 nan 0.000 0.418 212 F N 1.185 121.022 119.950 -0.189 0.000 2.578 212 F HA 0.670 5.197 4.527 -0.000 0.000 0.311 212 F C -0.946 174.540 175.800 -0.524 0.000 1.094 212 F CA -0.390 57.336 58.000 -0.457 0.000 0.923 212 F CB 2.059 40.608 39.000 -0.752 0.000 1.230 212 F HN 0.562 nan 8.300 nan 0.000 0.450 213 A N 1.722 124.144 122.820 -0.663 0.000 2.547 213 A HA 0.751 5.071 4.320 -0.000 0.000 0.297 213 A C -1.158 176.280 177.584 -0.244 0.000 1.056 213 A CA -0.456 51.405 52.037 -0.293 0.000 0.688 213 A CB 1.524 20.422 19.000 -0.170 0.000 1.282 213 A HN 0.784 nan 8.150 nan 0.000 0.400 214 T N -0.916 113.654 114.554 0.027 0.000 2.893 214 T HA 0.733 5.083 4.350 -0.000 0.000 0.293 214 T C -0.798 173.915 174.700 0.021 0.000 1.027 214 T CA -0.385 61.746 62.100 0.053 0.000 0.988 214 T CB 1.043 70.049 68.868 0.230 0.000 1.043 214 T HN 0.519 nan 8.240 nan 0.000 0.461 215 I N 2.778 123.363 120.570 0.025 0.000 2.428 215 I HA 0.451 4.621 4.170 -0.000 0.000 0.279 215 I C 0.653 176.852 176.117 0.137 0.000 1.040 215 I CA -0.640 60.710 61.300 0.083 0.000 1.171 215 I CB 0.881 38.980 38.000 0.164 0.000 1.312 215 I HN 0.529 nan 8.210 nan 0.000 0.470 216 R N 2.771 123.354 120.500 0.139 0.000 3.310 216 R HA 0.758 5.098 4.340 -0.000 0.000 0.214 216 R C 0.794 177.214 176.300 0.199 0.000 1.680 216 R CA -0.319 55.886 56.100 0.174 0.000 0.927 216 R CB 0.682 31.058 30.300 0.127 0.000 2.186 216 R HN 0.524 nan 8.270 nan 0.000 0.538 217 A N -0.045 122.797 122.820 0.036 0.000 1.988 217 A HA 0.076 4.396 4.320 -0.000 0.000 0.198 217 A C 1.114 178.705 177.584 0.011 0.000 1.507 217 A CA 0.287 52.339 52.037 0.026 0.000 0.901 217 A CB -0.273 18.744 19.000 0.028 0.000 1.007 217 A HN 0.701 nan 8.150 nan 0.000 0.502 218 N N 0.362 119.064 118.700 0.003 0.000 2.482 218 N HA 0.053 4.793 4.740 -0.000 0.000 0.220 218 N C 0.601 176.100 175.510 -0.019 0.000 1.255 218 N CA 0.681 53.726 53.050 -0.008 0.000 0.850 218 N CB -0.103 38.377 38.487 -0.013 0.000 1.127 218 N HN 0.577 nan 8.380 nan 0.000 0.475 219 E N -0.168 120.013 120.200 -0.032 0.000 3.132 219 E HA -0.358 3.992 4.350 -0.000 0.000 0.362 219 E C -1.076 175.482 176.600 -0.070 0.000 1.473 219 E CA 1.627 57.999 56.400 -0.047 0.000 1.471 219 E CB -0.686 29.008 29.700 -0.011 0.000 1.727 219 E HN 0.369 nan 8.360 nan 0.000 0.509 220 Y N 0.651 120.953 120.300 0.004 0.000 2.288 220 Y HA 0.235 4.785 4.550 -0.000 0.000 0.319 220 Y C -1.543 174.401 175.900 0.073 0.000 1.349 220 Y CA -0.670 57.452 58.100 0.036 0.000 1.287 220 Y CB 0.719 39.197 38.460 0.030 0.000 1.296 220 Y HN 0.363 nan 8.280 nan 0.000 0.431 221 Q N 5.872 125.438 119.800 -0.389 0.000 2.256 221 Q HA 0.412 4.752 4.340 -0.000 0.000 0.257 221 Q C -1.254 174.283 176.000 -0.771 0.000 0.936 221 Q CA -0.953 54.621 55.803 -0.382 0.000 0.903 221 Q CB 2.314 30.972 28.738 -0.133 0.000 1.263 221 Q HN 0.449 nan 8.270 nan 0.000 0.440 222 K N 3.640 123.777 120.400 -0.438 0.000 2.579 222 K HA 0.367 4.687 4.320 -0.000 0.000 0.250 222 K C -1.310 175.364 176.600 0.124 0.000 0.952 222 K CA -0.421 55.708 56.287 -0.263 0.000 0.857 222 K CB 0.844 33.232 32.500 -0.185 0.000 1.123 222 K HN 0.617 nan 8.250 nan 0.000 0.433 223 I N 5.836 126.469 120.570 0.106 0.000 2.301 223 I HA 0.183 4.353 4.170 -0.000 0.000 0.292 223 I C 0.043 176.357 176.117 0.328 0.000 1.046 223 I CA -0.548 60.859 61.300 0.178 0.000 1.282 223 I CB 0.339 38.375 38.000 0.061 0.000 1.409 223 I HN 0.483 nan 8.210 nan 0.000 0.484 224 F N 6.042 126.032 119.950 0.067 0.000 2.563 224 F HA 0.091 4.618 4.527 -0.000 0.000 0.363 224 F C 1.009 176.850 175.800 0.069 0.000 1.123 224 F CA -0.451 57.601 58.000 0.086 0.000 1.307 224 F CB 0.451 39.538 39.000 0.144 0.000 1.115 224 F HN 0.381 nan 8.300 nan 0.000 0.592 225 K N 4.160 124.681 120.400 0.202 0.000 2.098 225 K HA 0.198 4.518 4.320 -0.000 0.000 0.261 225 K C -1.889 174.807 176.600 0.159 0.000 0.987 225 K CA -1.589 54.779 56.287 0.136 0.000 0.916 225 K CB 0.771 33.314 32.500 0.072 0.000 1.039 225 K HN 0.195 nan 8.250 nan 0.000 0.455 226 P HA -0.312 nan 4.420 nan 0.000 0.219 226 P C 1.340 178.756 177.300 0.193 0.000 1.161 226 P CA 1.531 64.781 63.100 0.251 0.000 0.909 226 P CB 0.227 32.079 31.700 0.253 0.000 0.793 227 Q N 0.212 120.057 119.800 0.076 0.000 2.096 227 Q HA -0.225 4.115 4.340 -0.000 0.000 0.204 227 Q C 1.947 177.923 176.000 -0.039 0.000 0.982 227 Q CA 1.943 57.724 55.803 -0.036 0.000 0.850 227 Q CB -0.917 27.802 28.738 -0.032 0.000 0.901 227 Q HN 0.369 nan 8.270 nan 0.000 0.422 228 E N -0.525 119.680 120.200 0.007 0.000 2.110 228 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 228 E C 2.012 178.653 176.600 0.068 0.000 0.988 228 E CA 1.275 57.665 56.400 -0.017 0.000 0.804 228 E CB -0.177 29.470 29.700 -0.089 0.000 0.745 228 E HN 0.454 nan 8.360 nan 0.000 0.458 229 I N 1.182 121.844 120.570 0.153 0.000 2.439 229 I HA -0.205 3.965 4.170 -0.000 0.000 0.251 229 I C 2.569 178.708 176.117 0.037 0.000 1.139 229 I CA 0.846 62.223 61.300 0.128 0.000 1.438 229 I CB -0.124 37.992 38.000 0.194 0.000 1.085 229 I HN -0.001 nan 8.210 nan 0.000 0.427 230 K N 1.024 121.409 120.400 -0.025 0.000 2.057 230 K HA -0.196 4.124 4.320 -0.000 0.000 0.206 230 K C 1.549 178.068 176.600 -0.135 0.000 1.050 230 K CA 1.658 57.829 56.287 -0.194 0.000 0.935 230 K CB 0.042 32.195 32.500 -0.578 0.000 0.715 230 K HN 0.198 nan 8.250 nan 0.000 0.439 231 D N 1.058 121.394 120.400 -0.106 0.000 2.077 231 D HA -0.191 4.449 4.640 -0.000 0.000 0.193 231 D C 1.853 178.113 176.300 -0.068 0.000 0.989 231 D CA 1.087 55.036 54.000 -0.085 0.000 0.831 231 D CB -0.415 40.340 40.800 -0.076 0.000 0.979 231 D HN 0.210 nan 8.370 nan 0.000 0.449 232 I N 0.540 121.073 120.570 -0.061 0.000 2.399 232 I HA -0.237 3.933 4.170 -0.000 0.000 0.254 232 I C 1.906 177.968 176.117 -0.092 0.000 1.146 232 I CA 0.839 62.094 61.300 -0.074 0.000 1.412 232 I CB -0.055 37.888 38.000 -0.095 0.000 1.076 232 I HN -0.069 nan 8.210 nan 0.000 0.432 233 L N -0.850 120.323 121.223 -0.082 0.000 2.109 233 L HA -0.071 4.269 4.340 -0.000 0.000 0.207 233 L C 2.373 179.219 176.870 -0.040 0.000 1.086 233 L CA 1.384 56.189 54.840 -0.058 0.000 0.760 233 L CB -0.505 41.541 42.059 -0.021 0.000 0.910 233 L HN 0.111 nan 8.230 nan 0.000 0.437 234 V N -0.511 119.375 119.914 -0.047 0.000 2.283 234 V HA -0.214 3.906 4.120 -0.000 0.000 0.243 234 V C 2.576 178.651 176.094 -0.031 0.000 1.039 234 V CA 1.315 63.593 62.300 -0.038 0.000 1.016 234 V CB -0.591 31.203 31.823 -0.047 0.000 0.650 234 V HN 0.360 nan 8.190 nan 0.000 0.449 235 K N 1.071 121.450 120.400 -0.035 0.000 2.020 235 K HA -0.192 4.128 4.320 -0.000 0.000 0.212 235 K C 2.060 178.647 176.600 -0.021 0.000 1.050 235 K CA 2.152 58.423 56.287 -0.027 0.000 0.929 235 K CB -1.835 30.648 32.500 -0.028 0.000 0.714 235 K HN 0.687 nan 8.250 nan 0.000 0.443 236 T N -1.207 113.332 114.554 -0.026 0.000 3.219 236 T HA 0.104 4.454 4.350 -0.000 0.000 0.264 236 T C 1.088 175.781 174.700 -0.012 0.000 1.178 236 T CA 0.673 62.762 62.100 -0.018 0.000 1.057 236 T CB -0.849 68.003 68.868 -0.026 0.000 0.919 236 T HN 0.460 nan 8.240 nan 0.000 0.545 237 G N 1.007 109.799 108.800 -0.013 0.000 2.298 237 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.287 237 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.287 237 G C 0.319 175.216 174.900 -0.005 0.000 1.075 237 G CA 0.289 45.385 45.100 -0.008 0.000 0.960 237 G HN 0.654 nan 8.290 nan 0.000 0.502 238 I N -0.649 119.917 120.570 -0.006 0.000 4.557 238 I HA 0.086 4.256 4.170 -0.000 0.000 0.333 238 I C 1.364 177.483 176.117 0.003 0.000 1.332 238 I CA 0.300 61.601 61.300 0.001 0.000 1.240 238 I CB 0.206 38.208 38.000 0.003 0.000 1.312 238 I HN 0.323 nan 8.210 nan 0.000 0.457 239 T N 0.000 114.551 114.554 -0.005 0.000 3.816 239 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 239 T CA 0.000 62.096 62.100 -0.007 0.000 1.349 239 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 239 T HN 0.000 nan 8.240 nan 0.000 0.658