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 2wrr_1_Q DATA FIRST_RESID 1 DATA SEQUENCE MLMPRRMKYR KQQRGRLKGA TKGGDYVAFG DYGLVALEPA WITAQQIEAA DATA SEQUENCE RVAMVRHFRR GGKIFIRIFP DKPYTKKPLE VRMGKGKGNV EGYVAVVKPG DATA SEQUENCE RVMFEVAGVT EEQAMEALRI AGHKLPIKTK IVRRDAYDEA Q VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 L N 2.539 123.746 121.223 -0.028 0.000 2.740 2 L HA 0.592 4.932 4.340 -0.000 0.000 0.250 2 L C -1.209 175.549 176.870 -0.186 0.000 0.997 2 L CA 0.170 54.992 54.840 -0.030 0.000 0.968 2 L CB 0.700 42.776 42.059 0.027 0.000 1.248 2 L HN 0.646 nan 8.230 nan 0.000 0.476 3 M N 2.952 122.398 119.600 -0.257 0.000 2.924 3 M HA 0.839 5.319 4.480 -0.000 0.000 0.271 3 M C -2.850 173.246 176.300 -0.340 0.000 1.280 3 M CA -1.314 53.631 55.300 -0.593 0.000 0.813 3 M CB 2.137 34.236 32.600 -0.835 0.000 1.658 3 M HN 0.238 nan 8.290 nan 0.000 0.467 4 P HA 0.370 nan 4.420 nan 0.000 0.278 4 P C -0.841 176.426 177.300 -0.054 0.000 1.238 4 P CA -0.326 62.728 63.100 -0.075 0.000 0.794 4 P CB 1.100 32.749 31.700 -0.085 0.000 0.955 5 R N 1.220 121.730 120.500 0.017 0.000 2.313 5 R HA 0.183 4.523 4.340 -0.000 0.000 0.199 5 R C 1.031 177.332 176.300 0.002 0.000 0.958 5 R CA 0.285 56.387 56.100 0.003 0.000 1.047 5 R CB 0.069 30.378 30.300 0.014 0.000 0.955 5 R HN 0.385 nan 8.270 nan 0.000 0.481 6 R N -0.392 120.112 120.500 0.006 0.000 2.733 6 R HA 0.511 4.851 4.340 -0.000 0.000 0.272 6 R C -1.150 175.152 176.300 0.003 0.000 1.029 6 R CA -0.683 55.418 56.100 0.002 0.000 0.888 6 R CB 1.824 32.123 30.300 -0.002 0.000 1.251 6 R HN -0.055 nan 8.270 nan 0.000 0.464 7 M N 0.047 119.637 119.600 -0.018 0.000 3.012 7 M HA 0.278 4.758 4.480 -0.000 0.000 0.272 7 M C -0.085 176.140 176.300 -0.126 0.000 1.187 7 M CA -0.583 54.695 55.300 -0.037 0.000 0.813 7 M CB 2.396 35.004 32.600 0.014 0.000 1.626 7 M HN 0.405 nan 8.290 nan 0.000 0.507 8 K N -0.382 119.856 120.400 -0.269 0.000 2.367 8 K HA 0.272 4.592 4.320 -0.000 0.000 0.195 8 K C -0.975 175.131 176.600 -0.823 0.000 1.060 8 K CA 0.669 56.594 56.287 -0.604 0.000 1.022 8 K CB 0.816 32.787 32.500 -0.881 0.000 0.894 8 K HN 0.462 nan 8.250 nan 0.000 0.540 9 Y N -0.078 120.240 120.300 0.031 0.000 2.362 9 Y HA 0.304 4.854 4.550 -0.000 0.000 0.326 9 Y C 0.708 176.627 175.900 0.031 0.000 1.083 9 Y CA -1.018 57.098 58.100 0.027 0.000 1.073 9 Y CB 1.672 40.147 38.460 0.024 0.000 1.211 9 Y HN -0.229 nan 8.280 nan 0.000 0.433 10 R N 1.678 122.272 120.500 0.156 0.000 2.235 10 R HA 0.115 4.455 4.340 -0.000 0.000 0.213 10 R C -0.536 175.811 176.300 0.078 0.000 1.059 10 R CA 0.905 57.065 56.100 0.101 0.000 0.997 10 R CB 0.314 30.656 30.300 0.070 0.000 0.884 10 R HN 0.550 nan 8.270 nan 0.000 0.462 11 K N 1.376 121.831 120.400 0.092 0.000 2.450 11 K HA 0.139 4.459 4.320 -0.000 0.000 0.257 11 K C -1.238 175.392 176.600 0.050 0.000 0.953 11 K CA -0.562 55.752 56.287 0.046 0.000 0.844 11 K CB 1.972 34.488 32.500 0.027 0.000 1.103 11 K HN 0.140 nan 8.250 nan 0.000 0.429 12 Q N 1.851 121.673 119.800 0.036 0.000 2.365 12 Q HA 0.330 4.670 4.340 -0.000 0.000 0.269 12 Q C -0.827 175.194 176.000 0.035 0.000 1.061 12 Q CA -1.114 54.712 55.803 0.039 0.000 0.816 12 Q CB 1.799 30.577 28.738 0.067 0.000 1.325 12 Q HN 0.329 nan 8.270 nan 0.000 0.446 13 Q N 1.132 120.953 119.800 0.035 0.000 2.386 13 Q HA -0.004 4.336 4.340 -0.000 0.000 0.282 13 Q C 0.595 176.656 176.000 0.101 0.000 1.050 13 Q CA 0.363 56.196 55.803 0.051 0.000 0.918 13 Q CB 0.727 29.483 28.738 0.030 0.000 1.266 13 Q HN 0.579 nan 8.270 nan 0.000 0.423 14 R N 1.824 122.404 120.500 0.133 0.000 2.159 14 R HA -0.110 4.230 4.340 -0.000 0.000 0.237 14 R C 1.076 177.487 176.300 0.186 0.000 1.131 14 R CA 0.613 56.862 56.100 0.248 0.000 0.982 14 R CB -0.693 29.732 30.300 0.208 0.000 0.868 14 R HN 0.941 nan 8.270 nan 0.000 0.453 15 G N 1.169 110.016 108.800 0.080 0.000 2.740 15 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.250 15 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.250 15 G C -0.614 174.249 174.900 -0.061 0.000 1.358 15 G CA 0.201 45.316 45.100 0.025 0.000 0.897 15 G HN 0.433 nan 8.290 nan 0.000 0.567 16 R N -1.380 119.069 120.500 -0.085 0.000 2.698 16 R HA 0.557 4.897 4.340 -0.000 0.000 0.275 16 R C -0.419 175.793 176.300 -0.146 0.000 1.001 16 R CA -1.054 54.962 56.100 -0.140 0.000 0.896 16 R CB 0.992 31.234 30.300 -0.095 0.000 1.218 16 R HN 0.571 nan 8.270 nan 0.000 0.462 17 L N 4.809 125.915 121.223 -0.195 0.000 2.363 17 L HA 0.293 4.633 4.340 -0.000 0.000 0.286 17 L C 0.695 177.500 176.870 -0.109 0.000 1.106 17 L CA -0.069 54.671 54.840 -0.166 0.000 0.859 17 L CB 0.729 42.662 42.059 -0.211 0.000 1.223 17 L HN 0.674 nan 8.230 nan 0.000 0.446 18 K N 2.136 122.490 120.400 -0.078 0.000 3.861 18 K HA 0.637 4.957 4.320 -0.000 0.000 0.225 18 K C 0.439 177.008 176.600 -0.051 0.000 1.097 18 K CA -0.075 56.177 56.287 -0.058 0.000 1.792 18 K CB 0.844 33.318 32.500 -0.043 0.000 2.642 18 K HN 0.584 nan 8.250 nan 0.000 0.702 19 G N -1.272 107.505 108.800 -0.039 0.000 2.818 19 G HA2 0.613 4.573 3.960 -0.000 0.000 0.286 19 G HA3 0.613 4.573 3.960 -0.000 0.000 0.286 19 G C -1.054 173.828 174.900 -0.030 0.000 1.364 19 G CA -0.230 44.849 45.100 -0.035 0.000 0.938 19 G HN 0.825 nan 8.290 nan 0.000 0.490 20 A N -1.650 121.153 122.820 -0.029 0.000 5.588 20 A HA 0.178 4.498 4.320 -0.000 0.000 0.237 20 A C 1.018 178.583 177.584 -0.030 0.000 2.358 20 A CA 1.689 53.709 52.037 -0.028 0.000 0.707 20 A CB -1.409 17.576 19.000 -0.024 0.000 0.923 20 A HN 2.046 nan 8.150 nan 0.000 0.329 21 T N -1.790 112.746 114.554 -0.030 0.000 3.500 21 T HA 0.306 4.656 4.350 -0.000 0.000 0.285 21 T C 0.723 175.405 174.700 -0.030 0.000 0.851 21 T CA 1.218 63.299 62.100 -0.032 0.000 0.962 21 T CB 0.001 68.842 68.868 -0.046 0.000 1.195 21 T HN 2.172 nan 8.240 nan 0.000 0.576 22 K N 0.755 121.135 120.400 -0.033 0.000 3.548 22 K HA -0.077 4.243 4.320 -0.000 0.000 0.296 22 K C 0.080 176.653 176.600 -0.045 0.000 1.324 22 K CA 1.197 57.468 56.287 -0.027 0.000 0.976 22 K CB -1.348 31.145 32.500 -0.011 0.000 1.294 22 K HN 1.079 nan 8.250 nan 0.000 0.464 23 G N -2.587 106.166 108.800 -0.078 0.000 2.352 23 G HA2 0.497 4.457 3.960 -0.000 0.000 0.303 23 G HA3 0.497 4.457 3.960 -0.000 0.000 0.303 23 G C 0.350 175.154 174.900 -0.161 0.000 1.593 23 G CA 0.321 45.337 45.100 -0.140 0.000 0.963 23 G HN 1.079 nan 8.290 nan 0.000 0.685 24 G N 1.510 110.139 108.800 -0.284 0.000 3.426 24 G HA2 0.011 3.971 3.960 -0.000 0.000 0.196 24 G HA3 0.011 3.971 3.960 -0.000 0.000 0.196 24 G C 1.112 175.875 174.900 -0.229 0.000 1.763 24 G CA 1.085 46.064 45.100 -0.201 0.000 1.210 24 G HN 2.012 nan 8.290 nan 0.000 0.472 25 D N 0.693 120.986 120.400 -0.177 0.000 6.734 25 D HA -0.255 4.385 4.640 -0.000 0.000 0.249 25 D C 1.161 177.433 176.300 -0.048 0.000 1.914 25 D CA 2.412 56.336 54.000 -0.126 0.000 0.743 25 D CB -1.262 39.450 40.800 -0.146 0.000 0.703 25 D HN 1.122 nan 8.370 nan 0.000 0.928 26 Y N -1.530 118.798 120.300 0.047 0.000 2.403 26 Y HA 0.587 5.137 4.550 -0.000 0.000 0.323 26 Y C 1.297 177.419 175.900 0.371 0.000 1.226 26 Y CA -1.639 56.585 58.100 0.205 0.000 1.235 26 Y CB 0.531 39.043 38.460 0.087 0.000 1.248 26 Y HN -0.221 nan 8.280 nan 0.000 0.489 27 V N 1.409 121.796 119.914 0.788 0.000 2.232 27 V HA -0.086 4.034 4.120 -0.000 0.000 0.239 27 V C 1.941 178.306 176.094 0.452 0.000 1.040 27 V CA 3.063 65.628 62.300 0.440 0.000 0.996 27 V CB -1.322 30.588 31.823 0.146 0.000 0.638 27 V HN 1.326 nan 8.190 nan 0.000 0.453 28 A N -2.264 120.683 122.820 0.212 0.000 3.737 28 A HA -0.250 4.070 4.320 -0.000 0.000 0.260 28 A C 1.008 178.198 177.584 -0.655 0.000 1.021 28 A CA 2.133 54.056 52.037 -0.190 0.000 1.356 28 A CB -1.698 17.248 19.000 -0.091 0.000 1.043 28 A HN 0.551 nan 8.150 nan 0.000 0.877 29 F N -1.678 118.301 119.950 0.048 0.000 1.901 29 F HA 0.516 5.043 4.527 -0.000 0.000 0.224 29 F C 1.950 177.851 175.800 0.167 0.000 1.236 29 F CA 0.137 58.152 58.000 0.026 0.000 1.304 29 F CB -0.847 38.030 39.000 -0.205 0.000 1.866 29 F HN 0.390 nan 8.300 nan 0.000 0.262 30 G N 0.470 109.633 108.800 0.605 0.000 2.504 30 G HA2 0.074 4.034 3.960 -0.000 0.000 0.291 30 G HA3 0.074 4.034 3.960 -0.000 0.000 0.291 30 G C -0.050 174.951 174.900 0.168 0.000 1.345 30 G CA 0.532 45.890 45.100 0.430 0.000 1.090 30 G HN 0.400 nan 8.290 nan 0.000 0.591 31 D N -2.356 118.107 120.400 0.104 0.000 2.498 31 D HA 0.202 4.842 4.640 -0.000 0.000 0.223 31 D C -0.197 175.718 176.300 -0.643 0.000 1.125 31 D CA 0.444 54.338 54.000 -0.177 0.000 0.835 31 D CB 0.781 41.562 40.800 -0.032 0.000 1.086 31 D HN 0.339 nan 8.370 nan 0.000 0.510 32 Y N 0.084 120.395 120.300 0.019 0.000 3.071 32 Y HA 0.626 5.176 4.550 -0.000 0.000 0.301 32 Y C 0.633 176.547 175.900 0.023 0.000 1.657 32 Y CA -0.849 57.249 58.100 -0.003 0.000 1.078 32 Y CB 1.464 39.935 38.460 0.018 0.000 1.465 32 Y HN -0.108 nan 8.280 nan 0.000 0.496 33 G N -0.019 108.913 108.800 0.219 0.000 2.339 33 G HA2 0.403 4.363 3.960 -0.000 0.000 0.302 33 G HA3 0.403 4.363 3.960 -0.000 0.000 0.302 33 G C -2.893 172.090 174.900 0.139 0.000 1.425 33 G CA -0.918 44.284 45.100 0.170 0.000 0.899 33 G HN 0.487 nan 8.290 nan 0.000 0.619 34 L N 0.562 121.861 121.223 0.127 0.000 2.362 34 L HA 0.900 5.240 4.340 -0.000 0.000 0.275 34 L C -0.361 176.507 176.870 -0.004 0.000 0.998 34 L CA -0.997 53.889 54.840 0.077 0.000 0.820 34 L CB 1.716 43.855 42.059 0.133 0.000 1.270 34 L HN 1.022 nan 8.230 nan 0.000 0.415 35 V N 4.359 124.277 119.914 0.008 0.000 2.960 35 V HA 0.927 5.047 4.120 -0.000 0.000 0.315 35 V C -0.189 175.888 176.094 -0.028 0.000 1.087 35 V CA -0.226 62.066 62.300 -0.014 0.000 0.982 35 V CB 2.087 33.931 31.823 0.035 0.000 1.039 35 V HN 1.046 nan 8.190 nan 0.000 0.437 36 A N 4.466 127.261 122.820 -0.042 0.000 2.340 36 A HA 0.669 4.989 4.320 -0.000 0.000 0.268 36 A C 0.360 177.931 177.584 -0.023 0.000 1.100 36 A CA -0.198 51.817 52.037 -0.037 0.000 0.803 36 A CB 0.592 19.565 19.000 -0.044 0.000 1.043 36 A HN 1.082 nan 8.150 nan 0.000 0.488 37 L N -0.494 120.716 121.223 -0.021 0.000 2.806 37 L HA 0.347 4.687 4.340 -0.000 0.000 0.242 37 L C 0.266 177.122 176.870 -0.022 0.000 1.068 37 L CA 0.048 54.877 54.840 -0.018 0.000 0.923 37 L CB -0.197 41.854 42.059 -0.013 0.000 1.364 37 L HN 0.594 nan 8.230 nan 0.000 0.511 38 E N 2.652 122.838 120.200 -0.023 0.000 2.063 38 E HA 0.341 4.691 4.350 -0.000 0.000 0.265 38 E C -2.406 174.174 176.600 -0.034 0.000 0.919 38 E CA -2.108 54.276 56.400 -0.027 0.000 0.756 38 E CB 1.157 30.844 29.700 -0.023 0.000 1.120 38 E HN -0.008 nan 8.360 nan 0.000 0.414 39 P HA -0.016 nan 4.420 nan 0.000 0.264 39 P C -1.069 176.189 177.300 -0.069 0.000 1.173 39 P CA 0.432 63.496 63.100 -0.060 0.000 0.761 39 P CB 0.606 32.259 31.700 -0.079 0.000 0.794 40 A N 2.184 124.966 122.820 -0.065 0.000 2.586 40 A HA 0.338 4.658 4.320 -0.000 0.000 0.298 40 A C -1.700 175.910 177.584 0.043 0.000 1.013 40 A CA -0.805 51.201 52.037 -0.052 0.000 0.707 40 A CB 0.227 19.223 19.000 -0.006 0.000 1.276 40 A HN 0.288 nan 8.150 nan 0.000 0.414 41 W N 0.923 122.189 121.300 -0.057 0.000 2.210 41 W HA 0.499 5.159 4.660 -0.000 0.000 0.330 41 W C -0.302 176.195 176.519 -0.038 0.000 1.334 41 W CA -0.032 57.270 57.345 -0.070 0.000 1.227 41 W CB 1.035 30.413 29.460 -0.137 0.000 1.178 41 W HN 0.491 nan 8.180 nan 0.000 0.560 42 I N 3.605 124.313 120.570 0.231 0.000 2.389 42 I HA 0.166 4.336 4.170 -0.000 0.000 0.288 42 I C 0.254 176.419 176.117 0.080 0.000 0.999 42 I CA -0.525 60.853 61.300 0.131 0.000 1.129 42 I CB 1.485 39.550 38.000 0.109 0.000 1.288 42 I HN 0.286 nan 8.210 nan 0.000 0.444 43 T N 4.358 118.965 114.554 0.089 0.000 2.771 43 T HA 0.561 4.911 4.350 -0.000 0.000 0.291 43 T C 1.337 176.093 174.700 0.093 0.000 0.954 43 T CA -0.098 62.051 62.100 0.083 0.000 1.045 43 T CB 1.408 70.341 68.868 0.109 0.000 0.917 43 T HN 0.723 nan 8.240 nan 0.000 0.484 44 A N 3.989 126.859 122.820 0.083 0.000 1.944 44 A HA -0.292 4.028 4.320 -0.000 0.000 0.222 44 A C 2.479 180.110 177.584 0.079 0.000 1.237 44 A CA 2.440 54.521 52.037 0.074 0.000 0.668 44 A CB -0.909 18.119 19.000 0.046 0.000 0.830 44 A HN 0.995 nan 8.150 nan 0.000 0.471 45 Q N -0.331 119.515 119.800 0.077 0.000 1.975 45 Q HA -0.298 4.042 4.340 -0.000 0.000 0.205 45 Q C 1.986 178.028 176.000 0.070 0.000 0.990 45 Q CA 2.093 57.935 55.803 0.065 0.000 0.845 45 Q CB -0.967 27.806 28.738 0.059 0.000 0.913 45 Q HN 0.843 nan 8.270 nan 0.000 0.420 46 Q N 0.759 120.609 119.800 0.084 0.000 2.096 46 Q HA -0.081 4.259 4.340 -0.000 0.000 0.204 46 Q C 2.462 178.530 176.000 0.113 0.000 0.982 46 Q CA 1.506 57.365 55.803 0.094 0.000 0.850 46 Q CB -0.369 28.433 28.738 0.107 0.000 0.901 46 Q HN 0.385 nan 8.270 nan 0.000 0.422 47 I N 0.964 121.614 120.570 0.135 0.000 2.074 47 I HA -0.383 3.787 4.170 -0.000 0.000 0.238 47 I C 2.594 178.779 176.117 0.113 0.000 1.037 47 I CA 1.903 63.314 61.300 0.186 0.000 1.301 47 I CB -0.421 37.683 38.000 0.173 0.000 1.016 47 I HN 0.344 nan 8.210 nan 0.000 0.400 48 E N 0.907 121.151 120.200 0.073 0.000 2.110 48 E HA -0.227 4.123 4.350 -0.000 0.000 0.193 48 E C 2.191 178.790 176.600 -0.001 0.000 0.988 48 E CA 1.151 57.566 56.400 0.026 0.000 0.804 48 E CB -0.093 29.626 29.700 0.032 0.000 0.745 48 E HN 0.479 nan 8.360 nan 0.000 0.458 49 A N 0.819 123.652 122.820 0.022 0.000 2.067 49 A HA -0.280 4.040 4.320 -0.000 0.000 0.224 49 A C 2.199 179.776 177.584 -0.011 0.000 1.172 49 A CA 2.249 54.295 52.037 0.016 0.000 0.662 49 A CB -0.673 18.350 19.000 0.039 0.000 0.814 49 A HN 0.462 nan 8.150 nan 0.000 0.468 50 A N -0.294 122.498 122.820 -0.045 0.000 1.909 50 A HA 0.150 4.470 4.320 -0.000 0.000 0.210 50 A C 2.068 179.520 177.584 -0.219 0.000 1.273 50 A CA 1.113 53.072 52.037 -0.131 0.000 0.654 50 A CB -0.540 18.353 19.000 -0.179 0.000 0.945 50 A HN 0.612 nan 8.150 nan 0.000 0.471 51 R N 0.247 120.573 120.500 -0.290 0.000 2.165 51 R HA -0.205 4.135 4.340 -0.000 0.000 0.254 51 R C 1.594 177.827 176.300 -0.111 0.000 1.153 51 R CA 2.463 58.417 56.100 -0.243 0.000 0.971 51 R CB -1.231 28.992 30.300 -0.128 0.000 0.878 51 R HN 0.227 nan 8.270 nan 0.000 0.449 52 V N 1.601 121.473 119.914 -0.068 0.000 2.244 52 V HA -0.273 3.847 4.120 -0.000 0.000 0.235 52 V C 2.683 178.764 176.094 -0.022 0.000 1.026 52 V CA 2.207 64.491 62.300 -0.026 0.000 0.990 52 V CB -1.271 30.544 31.823 -0.014 0.000 0.640 52 V HN 0.675 nan 8.190 nan 0.000 0.463 53 A N -0.810 121.992 122.820 -0.029 0.000 2.001 53 A HA -0.401 3.919 4.320 -0.000 0.000 0.224 53 A C 2.093 179.657 177.584 -0.034 0.000 1.203 53 A CA 3.089 55.112 52.037 -0.022 0.000 0.667 53 A CB -0.737 18.246 19.000 -0.027 0.000 0.823 53 A HN 0.565 nan 8.150 nan 0.000 0.473 54 M N -0.779 118.768 119.600 -0.088 0.000 2.944 54 M HA -0.139 4.341 4.480 -0.000 0.000 0.281 54 M C 2.070 178.411 176.300 0.068 0.000 1.066 54 M CA 2.353 57.576 55.300 -0.129 0.000 1.072 54 M CB -0.859 31.635 32.600 -0.177 0.000 1.199 54 M HN 0.406 nan 8.290 nan 0.000 0.535 55 V N 0.872 120.914 119.914 0.214 0.000 2.311 55 V HA -0.393 3.727 4.120 -0.000 0.000 0.256 55 V C 2.570 178.848 176.094 0.307 0.000 1.077 55 V CA 2.353 64.865 62.300 0.353 0.000 1.067 55 V CB -0.622 31.271 31.823 0.116 0.000 0.659 55 V HN 0.597 nan 8.190 nan 0.000 0.451 56 R N -0.683 119.906 120.500 0.149 0.000 2.122 56 R HA -0.221 4.119 4.340 -0.000 0.000 0.236 56 R C 2.216 178.600 176.300 0.141 0.000 1.129 56 R CA 2.321 58.482 56.100 0.102 0.000 0.925 56 R CB -1.642 28.683 30.300 0.043 0.000 0.850 56 R HN 0.844 nan 8.270 nan 0.000 0.431 57 H N 0.752 119.826 119.070 0.006 0.000 2.708 57 H HA -0.219 4.337 4.556 -0.000 0.000 0.294 57 H C 0.718 176.114 175.328 0.113 0.000 1.048 57 H CA 2.219 58.239 56.048 -0.047 0.000 1.090 57 H CB -0.659 28.939 29.762 -0.273 0.000 1.475 57 H HN 0.138 nan 8.280 nan 0.000 0.721 58 F N 2.948 123.035 119.950 0.228 0.000 2.651 58 F HA 0.257 4.784 4.527 -0.000 0.000 0.369 58 F C 0.374 176.187 175.800 0.022 0.000 1.187 58 F CA -0.951 57.117 58.000 0.113 0.000 1.335 58 F CB -2.074 36.992 39.000 0.111 0.000 1.707 58 F HN 0.043 nan 8.300 nan 0.000 0.637 59 R N 0.400 121.029 120.500 0.215 0.000 2.644 59 R HA -0.042 4.298 4.340 -0.000 0.000 0.265 59 R C 0.673 176.964 176.300 -0.014 0.000 0.985 59 R CA -0.013 56.131 56.100 0.073 0.000 1.097 59 R CB -0.293 30.028 30.300 0.035 0.000 0.931 59 R HN 0.577 nan 8.270 nan 0.000 0.419 60 R N 0.685 121.151 120.500 -0.056 0.000 3.591 60 R HA -0.242 4.098 4.340 -0.000 0.000 0.268 60 R C 0.871 177.088 176.300 -0.138 0.000 1.102 60 R CA 0.902 56.952 56.100 -0.083 0.000 0.732 60 R CB -1.678 28.594 30.300 -0.046 0.000 1.117 60 R HN 0.966 nan 8.270 nan 0.000 0.472 61 G N -1.289 107.350 108.800 -0.269 0.000 2.948 61 G HA2 0.291 4.251 3.960 -0.000 0.000 0.174 61 G HA3 0.291 4.251 3.960 -0.000 0.000 0.174 61 G C 0.838 175.524 174.900 -0.356 0.000 1.839 61 G CA 0.496 45.355 45.100 -0.401 0.000 0.908 61 G HN 0.383 nan 8.290 nan 0.000 0.419 62 G N -1.126 107.372 108.800 -0.503 0.000 2.930 62 G HA2 0.500 4.460 3.960 -0.000 0.000 0.209 62 G HA3 0.500 4.460 3.960 -0.000 0.000 0.209 62 G C -0.265 174.483 174.900 -0.253 0.000 2.018 62 G CA 0.258 45.184 45.100 -0.291 0.000 0.751 62 G HN 0.619 nan 8.290 nan 0.000 0.770 63 K N -0.456 119.791 120.400 -0.255 0.000 2.542 63 K HA 0.572 4.892 4.320 -0.000 0.000 0.259 63 K C -1.788 174.536 176.600 -0.459 0.000 0.932 63 K CA -0.605 55.538 56.287 -0.239 0.000 0.820 63 K CB 1.958 34.410 32.500 -0.080 0.000 1.345 63 K HN 0.339 nan 8.250 nan 0.000 0.432 64 I N 2.957 123.258 120.570 -0.448 0.000 2.892 64 I HA 0.578 4.748 4.170 -0.000 0.000 0.306 64 I C -1.032 174.764 176.117 -0.536 0.000 1.078 64 I CA -1.091 59.861 61.300 -0.580 0.000 1.032 64 I CB 1.520 39.403 38.000 -0.196 0.000 1.229 64 I HN 0.458 nan 8.210 nan 0.000 0.435 65 F N 3.487 123.470 119.950 0.055 0.000 2.613 65 F HA 0.644 5.171 4.527 -0.000 0.000 0.314 65 F C -0.372 175.500 175.800 0.119 0.000 1.075 65 F CA -1.177 56.830 58.000 0.011 0.000 0.945 65 F CB 1.374 40.303 39.000 -0.120 0.000 1.310 65 F HN 0.193 nan 8.300 nan 0.000 0.467 66 I N -0.621 120.131 120.570 0.303 0.000 2.495 66 I HA 0.517 4.687 4.170 -0.000 0.000 0.277 66 I C 0.397 176.616 176.117 0.170 0.000 1.045 66 I CA -0.716 60.780 61.300 0.325 0.000 1.135 66 I CB 1.830 40.041 38.000 0.352 0.000 1.241 66 I HN 0.629 nan 8.210 nan 0.000 0.469 67 R N 3.993 124.559 120.500 0.110 0.000 2.397 67 R HA 0.015 4.355 4.340 -0.000 0.000 0.213 67 R C 0.645 176.972 176.300 0.045 0.000 1.102 67 R CA 1.000 57.123 56.100 0.038 0.000 1.040 67 R CB -0.631 29.688 30.300 0.032 0.000 0.844 67 R HN 0.777 nan 8.270 nan 0.000 0.478 68 I N -3.819 116.801 120.570 0.082 0.000 3.076 68 I HA 0.589 4.759 4.170 -0.000 0.000 0.313 68 I C -0.760 175.508 176.117 0.253 0.000 1.053 68 I CA -1.088 60.285 61.300 0.121 0.000 1.048 68 I CB 1.513 39.562 38.000 0.082 0.000 1.264 68 I HN -0.280 nan 8.210 nan 0.000 0.498 69 F N 3.746 123.714 119.950 0.030 0.000 3.055 69 F HA 0.432 4.959 4.527 -0.000 0.000 0.358 69 F C -2.521 173.298 175.800 0.033 0.000 1.262 69 F CA -2.160 55.855 58.000 0.025 0.000 1.172 69 F CB 1.822 40.829 39.000 0.011 0.000 1.503 69 F HN 0.323 nan 8.300 nan 0.000 0.621 70 P HA -0.014 nan 4.420 nan 0.000 0.286 70 P C 0.282 177.414 177.300 -0.280 0.000 1.577 70 P CA 0.299 63.277 63.100 -0.203 0.000 0.805 70 P CB -0.426 31.211 31.700 -0.104 0.000 1.706 71 D N -0.493 119.668 120.400 -0.399 0.000 2.488 71 D HA -0.103 4.537 4.640 -0.000 0.000 0.260 71 D C 0.151 176.458 176.300 0.011 0.000 1.273 71 D CA 0.240 54.086 54.000 -0.257 0.000 0.912 71 D CB -0.127 40.570 40.800 -0.172 0.000 0.982 71 D HN 0.281 nan 8.370 nan 0.000 0.492 72 K N 1.216 121.647 120.400 0.051 0.000 2.521 72 K HA 0.319 4.639 4.320 -0.000 0.000 0.248 72 K C -2.879 173.656 176.600 -0.108 0.000 0.978 72 K CA -2.217 54.070 56.287 0.000 0.000 0.947 72 K CB 1.628 34.094 32.500 -0.055 0.000 1.165 72 K HN -0.256 nan 8.250 nan 0.000 0.445 73 P HA -0.144 nan 4.420 nan 0.000 0.253 73 P C -1.025 176.052 177.300 -0.372 0.000 1.170 73 P CA 0.191 63.037 63.100 -0.424 0.000 0.806 73 P CB -0.162 31.434 31.700 -0.174 0.000 0.775 74 Y N 4.154 124.063 120.300 -0.652 0.000 2.426 74 Y HA 0.209 4.759 4.550 -0.000 0.000 0.344 74 Y C 0.485 176.169 175.900 -0.360 0.000 1.256 74 Y CA 0.284 58.070 58.100 -0.523 0.000 1.451 74 Y CB 0.458 38.633 38.460 -0.474 0.000 1.342 74 Y HN 0.210 nan 8.280 nan 0.000 0.600 75 T N 5.883 120.603 114.554 0.276 0.000 3.187 75 T HA 0.304 4.654 4.350 -0.000 0.000 0.328 75 T C -0.841 173.882 174.700 0.039 0.000 0.951 75 T CA -0.883 61.241 62.100 0.041 0.000 1.049 75 T CB 0.752 69.632 68.868 0.020 0.000 1.015 75 T HN 0.520 nan 8.240 nan 0.000 0.461 76 K N 1.769 122.111 120.400 -0.095 0.000 2.258 76 K HA 0.674 4.994 4.320 -0.000 0.000 0.236 76 K C -0.522 176.042 176.600 -0.060 0.000 1.008 76 K CA -0.929 55.306 56.287 -0.087 0.000 0.869 76 K CB 1.438 33.812 32.500 -0.210 0.000 1.171 76 K HN 0.259 nan 8.250 nan 0.000 0.447 77 K N 1.183 121.560 120.400 -0.038 0.000 2.238 77 K HA 0.427 4.747 4.320 -0.000 0.000 0.239 77 K C -2.509 174.070 176.600 -0.035 0.000 0.987 77 K CA -2.057 54.214 56.287 -0.028 0.000 0.857 77 K CB 1.495 33.990 32.500 -0.009 0.000 1.154 77 K HN 0.368 nan 8.250 nan 0.000 0.439 78 P HA 0.109 nan 4.420 nan 0.000 0.282 78 P C -0.437 176.852 177.300 -0.019 0.000 1.274 78 P CA -0.380 62.703 63.100 -0.027 0.000 0.770 78 P CB 0.407 32.094 31.700 -0.022 0.000 0.867 79 L N 3.485 124.696 121.223 -0.020 0.000 2.685 79 L HA -0.222 4.118 4.340 -0.000 0.000 0.305 79 L C 0.804 177.668 176.870 -0.009 0.000 1.258 79 L CA 0.835 55.667 54.840 -0.013 0.000 0.876 79 L CB -0.098 41.953 42.059 -0.013 0.000 1.124 79 L HN 0.683 nan 8.230 nan 0.000 0.507 80 E N 0.358 120.555 120.200 -0.005 0.000 3.496 80 E HA -0.235 4.115 4.350 -0.000 0.000 0.300 80 E C -0.340 176.259 176.600 -0.003 0.000 0.877 80 E CA 0.635 57.033 56.400 -0.003 0.000 1.050 80 E CB -0.974 28.724 29.700 -0.003 0.000 1.532 80 E HN 0.423 nan 8.360 nan 0.000 0.447 81 V N 1.119 121.031 119.914 -0.003 0.000 2.686 81 V HA 0.269 4.389 4.120 -0.000 0.000 0.295 81 V C 0.797 176.891 176.094 -0.000 0.000 1.057 81 V CA -0.412 61.886 62.300 -0.003 0.000 1.012 81 V CB 1.055 32.875 31.823 -0.005 0.000 1.006 81 V HN 0.103 nan 8.190 nan 0.000 0.477 82 R N 5.107 125.607 120.500 0.000 0.000 2.801 82 R HA 0.294 4.634 4.340 -0.000 0.000 0.273 82 R C 0.170 176.471 176.300 0.003 0.000 1.080 82 R CA -0.678 55.423 56.100 0.002 0.000 1.197 82 R CB 0.114 30.414 30.300 0.001 0.000 1.109 82 R HN 0.624 nan 8.270 nan 0.000 0.535 83 M N 0.345 119.947 119.600 0.004 0.000 2.131 83 M HA 0.028 4.508 4.480 -0.000 0.000 0.283 83 M C 1.628 177.931 176.300 0.004 0.000 1.225 83 M CA 0.898 56.202 55.300 0.005 0.000 1.153 83 M CB -0.705 31.898 32.600 0.006 0.000 1.380 83 M HN 0.906 nan 8.290 nan 0.000 0.458 84 G N 1.100 109.903 108.800 0.006 0.000 2.684 84 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.332 84 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.332 84 G C -0.050 174.852 174.900 0.003 0.000 1.306 84 G CA 0.753 45.855 45.100 0.004 0.000 1.002 84 G HN 0.775 nan 8.290 nan 0.000 0.545 85 K N 0.875 121.276 120.400 0.002 0.000 3.689 85 K HA -0.113 4.207 4.320 -0.000 0.000 0.276 85 K C 1.219 177.820 176.600 0.001 0.000 0.932 85 K CA 2.125 58.413 56.287 0.001 0.000 0.758 85 K CB -1.849 30.651 32.500 0.001 0.000 1.500 85 K HN 2.682 nan 8.250 nan 0.000 0.448 86 G N -0.058 108.743 108.800 0.001 0.000 2.846 86 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.225 86 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.225 86 G C -0.832 174.069 174.900 0.002 0.000 1.285 86 G CA 0.206 45.307 45.100 0.001 0.000 1.055 86 G HN 0.449 nan 8.290 nan 0.000 0.579 87 K N -0.129 120.272 120.400 0.001 0.000 2.361 87 K HA 0.489 4.809 4.320 -0.000 0.000 0.348 87 K C 0.348 176.947 176.600 -0.002 0.000 1.382 87 K CA 0.446 56.735 56.287 0.003 0.000 1.184 87 K CB -0.108 32.395 32.500 0.005 0.000 1.420 87 K HN 2.089 nan 8.250 nan 0.000 0.460 88 G N 3.326 112.123 108.800 -0.004 0.000 2.863 88 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.225 88 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.225 88 G C 0.049 174.934 174.900 -0.026 0.000 1.152 88 G CA 0.170 45.260 45.100 -0.016 0.000 0.857 88 G HN 0.720 nan 8.290 nan 0.000 0.527 89 N N -0.692 117.983 118.700 -0.041 0.000 2.290 89 N HA 0.365 5.105 4.740 -0.000 0.000 0.269 89 N C 0.692 176.152 175.510 -0.083 0.000 1.295 89 N CA -0.613 52.407 53.050 -0.050 0.000 0.932 89 N CB 0.089 38.546 38.487 -0.049 0.000 1.128 89 N HN 0.388 nan 8.380 nan 0.000 0.532 90 V N -0.426 119.429 119.914 -0.098 0.000 3.336 90 V HA 0.232 4.352 4.120 -0.000 0.000 0.304 90 V C 0.746 176.716 176.094 -0.207 0.000 1.073 90 V CA -0.077 62.122 62.300 -0.168 0.000 1.074 90 V CB 1.032 32.754 31.823 -0.169 0.000 1.161 90 V HN 0.626 nan 8.190 nan 0.000 0.460 91 E N 0.399 120.418 120.200 -0.302 0.000 3.245 91 E HA 0.337 4.687 4.350 -0.000 0.000 0.225 91 E C 0.511 176.967 176.600 -0.239 0.000 1.199 91 E CA 0.599 56.809 56.400 -0.317 0.000 1.004 91 E CB -0.029 29.311 29.700 -0.600 0.000 3.119 91 E HN 0.735 nan 8.360 nan 0.000 0.560 92 G N -0.663 107.983 108.800 -0.257 0.000 3.135 92 G HA2 0.586 4.546 3.960 -0.000 0.000 0.159 92 G HA3 0.586 4.546 3.960 -0.000 0.000 0.159 92 G C -1.226 173.566 174.900 -0.181 0.000 1.244 92 G CA -0.172 44.910 45.100 -0.029 0.000 0.965 92 G HN 0.072 nan 8.290 nan 0.000 0.599 93 Y N -2.254 118.032 120.300 -0.023 0.000 2.655 93 Y HA 0.591 5.141 4.550 -0.000 0.000 0.336 93 Y C 0.126 175.925 175.900 -0.169 0.000 1.154 93 Y CA -0.755 57.275 58.100 -0.117 0.000 1.055 93 Y CB 2.189 40.557 38.460 -0.154 0.000 1.295 93 Y HN 0.546 nan 8.280 nan 0.000 0.465 94 V N -1.616 118.235 119.914 -0.105 0.000 3.112 94 V HA 1.054 5.174 4.120 -0.000 0.000 0.310 94 V C -1.105 174.948 176.094 -0.068 0.000 1.364 94 V CA -1.301 60.903 62.300 -0.160 0.000 1.058 94 V CB 1.368 32.889 31.823 -0.504 0.000 1.079 94 V HN 1.047 nan 8.190 nan 0.000 0.463 95 A N -0.464 122.379 122.820 0.038 0.000 2.423 95 A HA 0.783 5.103 4.320 -0.000 0.000 0.304 95 A C -0.300 177.386 177.584 0.170 0.000 1.104 95 A CA -0.557 51.533 52.037 0.088 0.000 0.757 95 A CB 1.939 20.985 19.000 0.077 0.000 1.313 95 A HN 1.489 nan 8.150 nan 0.000 0.423 96 V N 2.343 122.337 119.914 0.134 0.000 2.506 96 V HA -0.011 4.109 4.120 -0.000 0.000 0.313 96 V C 0.479 176.618 176.094 0.074 0.000 1.716 96 V CA 0.490 62.861 62.300 0.119 0.000 1.690 96 V CB -1.275 30.601 31.823 0.088 0.000 1.389 96 V HN 0.619 nan 8.190 nan 0.000 0.483 97 V N 0.267 120.230 119.914 0.082 0.000 2.302 97 V HA 0.247 4.367 4.120 -0.000 0.000 0.244 97 V C 0.506 176.601 176.094 0.002 0.000 1.160 97 V CA -0.375 61.945 62.300 0.034 0.000 1.127 97 V CB -0.756 31.088 31.823 0.036 0.000 1.253 97 V HN 0.505 nan 8.190 nan 0.000 0.496 98 K N 5.261 125.656 120.400 -0.009 0.000 2.292 98 K HA 0.391 4.711 4.320 -0.000 0.000 0.270 98 K C -2.587 173.995 176.600 -0.029 0.000 1.062 98 K CA -1.906 54.366 56.287 -0.025 0.000 0.916 98 K CB 1.455 33.941 32.500 -0.024 0.000 1.166 98 K HN 0.355 nan 8.250 nan 0.000 0.458 99 P HA -0.212 nan 4.420 nan 0.000 0.261 99 P C 0.527 177.810 177.300 -0.029 0.000 1.140 99 P CA 1.408 64.490 63.100 -0.029 0.000 0.757 99 P CB 0.292 31.975 31.700 -0.029 0.000 0.735 100 G N 1.644 110.428 108.800 -0.027 0.000 2.205 100 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.180 100 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.180 100 G C 0.070 174.949 174.900 -0.034 0.000 1.004 100 G CA -0.525 44.557 45.100 -0.029 0.000 0.670 100 G HN 0.672 nan 8.290 nan 0.000 0.496 101 R N 1.253 121.732 120.500 -0.035 0.000 2.265 101 R HA 0.630 4.970 4.340 -0.000 0.000 0.319 101 R C 0.231 176.507 176.300 -0.040 0.000 1.006 101 R CA -0.384 55.692 56.100 -0.040 0.000 0.880 101 R CB 1.068 31.345 30.300 -0.039 0.000 1.077 101 R HN 0.153 nan 8.270 nan 0.000 0.454 102 V N 7.130 127.033 119.914 -0.018 0.000 2.583 102 V HA 0.128 4.248 4.120 -0.000 0.000 0.287 102 V C 1.089 177.136 176.094 -0.079 0.000 1.051 102 V CA 0.071 62.368 62.300 -0.005 0.000 1.010 102 V CB 1.250 33.124 31.823 0.085 0.000 0.988 102 V HN 0.892 nan 8.190 nan 0.000 0.478 103 M N 3.395 122.863 119.600 -0.220 0.000 2.755 103 M HA 0.366 4.846 4.480 -0.000 0.000 0.247 103 M C -0.222 175.874 176.300 -0.341 0.000 1.275 103 M CA 1.192 56.213 55.300 -0.466 0.000 1.252 103 M CB 0.306 32.295 32.600 -1.017 0.000 1.215 103 M HN 0.482 nan 8.290 nan 0.000 0.527 104 F N 1.055 121.058 119.950 0.089 0.000 2.556 104 F HA 0.508 5.035 4.527 -0.000 0.000 0.327 104 F C -0.413 175.453 175.800 0.111 0.000 1.059 104 F CA -1.093 56.961 58.000 0.090 0.000 0.953 104 F CB 1.283 40.315 39.000 0.054 0.000 1.227 104 F HN 0.093 nan 8.300 nan 0.000 0.478 105 E N 0.166 120.556 120.200 0.317 0.000 2.367 105 E HA 0.490 4.840 4.350 -0.000 0.000 0.292 105 E C -1.654 175.012 176.600 0.110 0.000 0.900 105 E CA -0.971 55.583 56.400 0.256 0.000 0.807 105 E CB 1.510 31.402 29.700 0.321 0.000 1.337 105 E HN 0.546 nan 8.360 nan 0.000 0.394 106 V N 0.550 120.533 119.914 0.115 0.000 2.863 106 V HA 0.982 5.102 4.120 -0.000 0.000 0.307 106 V C -0.022 176.147 176.094 0.125 0.000 1.061 106 V CA -0.006 62.313 62.300 0.032 0.000 1.024 106 V CB 1.206 33.141 31.823 0.187 0.000 1.049 106 V HN 0.942 nan 8.190 nan 0.000 0.471 107 A N 1.514 124.362 122.820 0.047 0.000 2.566 107 A HA 0.814 5.134 4.320 -0.000 0.000 0.297 107 A C 0.382 178.002 177.584 0.061 0.000 1.059 107 A CA -0.051 52.064 52.037 0.131 0.000 0.691 107 A CB 1.098 20.216 19.000 0.197 0.000 1.282 107 A HN 2.653 nan 8.150 nan 0.000 0.401 108 G N -0.149 108.703 108.800 0.087 0.000 2.148 108 G HA2 0.097 4.057 3.960 -0.000 0.000 0.203 108 G HA3 0.097 4.057 3.960 -0.000 0.000 0.203 108 G C -0.037 174.873 174.900 0.017 0.000 0.993 108 G CA 0.205 45.327 45.100 0.036 0.000 0.661 108 G HN 1.648 nan 8.290 nan 0.000 0.518 109 V N -0.296 119.653 119.914 0.059 0.000 3.126 109 V HA 0.828 4.948 4.120 -0.000 0.000 0.314 109 V C 0.844 176.960 176.094 0.037 0.000 1.138 109 V CA -0.155 62.180 62.300 0.059 0.000 1.034 109 V CB 1.755 33.667 31.823 0.148 0.000 1.075 109 V HN 0.456 nan 8.190 nan 0.000 0.442 110 T N -0.256 114.306 114.554 0.013 0.000 2.884 110 T HA 0.100 4.450 4.350 -0.000 0.000 0.298 110 T C 1.062 175.649 174.700 -0.188 0.000 0.998 110 T CA 0.368 62.447 62.100 -0.035 0.000 1.124 110 T CB 0.685 69.548 68.868 -0.008 0.000 0.931 110 T HN 0.915 nan 8.240 nan 0.000 0.531 111 E N 2.670 122.726 120.200 -0.241 0.000 2.097 111 E HA -0.229 4.121 4.350 -0.000 0.000 0.196 111 E C 1.715 178.124 176.600 -0.318 0.000 1.000 111 E CA 1.824 57.913 56.400 -0.520 0.000 0.804 111 E CB -0.075 29.563 29.700 -0.104 0.000 0.740 111 E HN 0.914 nan 8.360 nan 0.000 0.454 112 E N 0.258 120.369 120.200 -0.148 0.000 2.035 112 E HA -0.333 4.017 4.350 -0.000 0.000 0.204 112 E C 2.176 178.699 176.600 -0.128 0.000 1.025 112 E CA 2.048 58.392 56.400 -0.095 0.000 0.835 112 E CB -0.114 29.562 29.700 -0.040 0.000 0.764 112 E HN 0.395 nan 8.360 nan 0.000 0.457 113 Q N -0.072 119.659 119.800 -0.115 0.000 1.993 113 Q HA -0.166 4.174 4.340 -0.000 0.000 0.202 113 Q C 2.329 178.150 176.000 -0.298 0.000 0.984 113 Q CA 1.407 57.121 55.803 -0.149 0.000 0.837 113 Q CB -0.306 28.432 28.738 -0.001 0.000 0.902 113 Q HN 0.430 nan 8.270 nan 0.000 0.423 114 A N 1.161 123.810 122.820 -0.285 0.000 1.903 114 A HA -0.248 4.072 4.320 -0.000 0.000 0.219 114 A C 2.029 179.442 177.584 -0.285 0.000 1.191 114 A CA 1.798 53.645 52.037 -0.316 0.000 0.638 114 A CB -0.634 18.110 19.000 -0.427 0.000 0.823 114 A HN 0.323 nan 8.150 nan 0.000 0.451 115 M N -1.082 118.352 119.600 -0.276 0.000 2.530 115 M HA -0.106 4.374 4.480 -0.000 0.000 0.261 115 M C 1.725 177.937 176.300 -0.146 0.000 1.067 115 M CA 1.681 56.889 55.300 -0.152 0.000 1.071 115 M CB -0.882 31.653 32.600 -0.109 0.000 1.405 115 M HN 0.669 nan 8.290 nan 0.000 0.478 116 E N 0.092 120.152 120.200 -0.234 0.000 2.175 116 E HA 0.215 4.565 4.350 -0.000 0.000 0.193 116 E C 1.869 178.226 176.600 -0.405 0.000 0.962 116 E CA 1.319 57.558 56.400 -0.267 0.000 0.981 116 E CB -0.644 28.880 29.700 -0.293 0.000 1.093 116 E HN 0.143 nan 8.360 nan 0.000 0.483 117 A N 1.812 124.204 122.820 -0.713 0.000 1.944 117 A HA -0.279 4.041 4.320 -0.000 0.000 0.222 117 A C 2.401 179.721 177.584 -0.440 0.000 1.237 117 A CA 2.236 53.773 52.037 -0.833 0.000 0.668 117 A CB -1.253 17.049 19.000 -1.164 0.000 0.830 117 A HN 0.372 nan 8.150 nan 0.000 0.471 118 L N -2.035 119.020 121.223 -0.281 0.000 1.961 118 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 118 L C 2.711 179.550 176.870 -0.052 0.000 1.072 118 L CA 1.832 56.611 54.840 -0.101 0.000 0.749 118 L CB -0.631 41.421 42.059 -0.012 0.000 0.889 118 L HN 0.442 nan 8.230 nan 0.000 0.432 119 R N 0.028 120.497 120.500 -0.051 0.000 2.234 119 R HA -0.285 4.055 4.340 -0.000 0.000 0.262 119 R C 2.126 178.492 176.300 0.110 0.000 1.150 119 R CA 2.100 58.207 56.100 0.012 0.000 0.981 119 R CB -0.335 29.973 30.300 0.012 0.000 0.899 119 R HN 0.317 nan 8.270 nan 0.000 0.458 120 I N -0.019 120.595 120.570 0.073 0.000 2.142 120 I HA -0.217 3.953 4.170 -0.000 0.000 0.240 120 I C 2.579 178.787 176.117 0.152 0.000 1.078 120 I CA 1.548 62.942 61.300 0.156 0.000 1.343 120 I CB -1.845 36.160 38.000 0.008 0.000 1.046 120 I HN 0.221 nan 8.210 nan 0.000 0.405 121 A N 1.301 124.152 122.820 0.050 0.000 2.009 121 A HA -0.203 4.117 4.320 -0.000 0.000 0.222 121 A C 2.460 180.129 177.584 0.141 0.000 1.175 121 A CA 2.107 54.192 52.037 0.080 0.000 0.651 121 A CB -1.472 17.581 19.000 0.088 0.000 0.815 121 A HN 0.507 nan 8.150 nan 0.000 0.459 122 G N -2.182 106.662 108.800 0.073 0.000 2.471 122 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.219 122 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.219 122 G C 1.383 176.195 174.900 -0.147 0.000 1.125 122 G CA 0.987 46.056 45.100 -0.053 0.000 0.775 122 G HN 0.775 nan 8.290 nan 0.000 0.548 123 H N 0.052 119.147 119.070 0.042 0.000 2.486 123 H HA 0.123 4.679 4.556 -0.000 0.000 0.287 123 H C 1.954 177.307 175.328 0.041 0.000 1.010 123 H CA 0.594 56.661 56.048 0.033 0.000 1.324 123 H CB 0.347 30.120 29.762 0.019 0.000 1.446 123 H HN 0.178 nan 8.280 nan 0.000 0.537 124 K N 0.930 121.427 120.400 0.161 0.000 2.362 124 K HA 0.065 4.385 4.320 -0.000 0.000 0.200 124 K C 1.159 177.826 176.600 0.111 0.000 1.046 124 K CA 0.235 56.590 56.287 0.114 0.000 0.952 124 K CB 0.200 32.751 32.500 0.085 0.000 0.753 124 K HN 0.220 nan 8.250 nan 0.000 0.466 125 L N 1.529 122.819 121.223 0.111 0.000 2.448 125 L HA 0.151 4.491 4.340 -0.000 0.000 0.258 125 L C -1.246 175.669 176.870 0.075 0.000 1.104 125 L CA -1.225 53.676 54.840 0.103 0.000 0.800 125 L CB 0.255 42.373 42.059 0.098 0.000 1.241 125 L HN -0.119 nan 8.230 nan 0.000 0.472 126 P HA 0.166 nan 4.420 nan 0.000 0.267 126 P C -0.056 177.266 177.300 0.036 0.000 1.289 126 P CA 0.345 63.480 63.100 0.058 0.000 0.866 126 P CB 0.624 32.366 31.700 0.070 0.000 1.309 127 I N -4.080 116.505 120.570 0.025 0.000 3.617 127 I HA 0.586 4.756 4.170 -0.000 0.000 0.283 127 I C -0.435 175.674 176.117 -0.014 0.000 1.160 127 I CA -1.581 59.722 61.300 0.005 0.000 1.084 127 I CB 1.316 39.317 38.000 0.002 0.000 1.365 127 I HN -0.454 nan 8.210 nan 0.000 0.494 128 K N 0.590 120.978 120.400 -0.020 0.000 2.095 128 K HA 0.547 4.867 4.320 -0.000 0.000 0.252 128 K C -0.507 176.075 176.600 -0.030 0.000 0.977 128 K CA -0.235 56.032 56.287 -0.033 0.000 0.900 128 K CB 1.940 34.425 32.500 -0.024 0.000 1.060 128 K HN 0.928 nan 8.250 nan 0.000 0.449 129 T N -1.429 113.103 114.554 -0.037 0.000 2.604 129 T HA 0.596 4.946 4.350 -0.000 0.000 0.267 129 T C -1.010 173.685 174.700 -0.009 0.000 0.923 129 T CA -0.862 61.225 62.100 -0.022 0.000 1.077 129 T CB 1.867 70.724 68.868 -0.019 0.000 1.392 129 T HN 0.500 nan 8.240 nan 0.000 0.531 130 K N -0.330 120.075 120.400 0.008 0.000 2.622 130 K HA 0.473 4.793 4.320 -0.000 0.000 0.263 130 K C -2.237 174.392 176.600 0.048 0.000 0.947 130 K CA -0.640 55.662 56.287 0.026 0.000 0.885 130 K CB 1.406 33.923 32.500 0.028 0.000 1.362 130 K HN 0.644 nan 8.250 nan 0.000 0.413 131 I N 4.130 124.735 120.570 0.059 0.000 2.377 131 I HA 0.442 4.612 4.170 -0.000 0.000 0.293 131 I C -0.010 176.165 176.117 0.097 0.000 0.987 131 I CA -0.634 60.716 61.300 0.083 0.000 1.185 131 I CB 1.666 39.714 38.000 0.081 0.000 1.341 131 I HN 0.341 nan 8.210 nan 0.000 0.455 132 V N 3.666 123.638 119.914 0.098 0.000 3.139 132 V HA 0.646 4.766 4.120 -0.000 0.000 0.310 132 V C 0.150 176.200 176.094 -0.073 0.000 1.260 132 V CA -0.873 61.468 62.300 0.068 0.000 1.064 132 V CB 1.769 33.696 31.823 0.173 0.000 1.160 132 V HN 0.688 nan 8.190 nan 0.000 0.470 133 R N -0.984 119.385 120.500 -0.218 0.000 2.495 133 R HA 0.598 4.938 4.340 -0.000 0.000 0.109 133 R C 0.854 176.683 176.300 -0.784 0.000 1.362 133 R CA -0.491 55.360 56.100 -0.416 0.000 1.165 133 R CB 0.670 30.837 30.300 -0.222 0.000 1.003 133 R HN 0.642 nan 8.270 nan 0.000 0.412 134 R N -0.077 120.132 120.500 -0.485 0.000 2.551 134 R HA 0.163 4.503 4.340 -0.000 0.000 0.316 134 R C 0.590 177.007 176.300 0.195 0.000 0.934 134 R CA 0.005 55.903 56.100 -0.337 0.000 1.117 134 R CB 0.561 30.745 30.300 -0.194 0.000 1.626 134 R HN 0.503 nan 8.270 nan 0.000 0.513 135 D N 2.345 122.857 120.400 0.186 0.000 2.984 135 D HA -0.327 4.313 4.640 -0.000 0.000 0.266 135 D C 1.462 177.872 176.300 0.184 0.000 1.083 135 D CA 2.527 56.638 54.000 0.185 0.000 0.985 135 D CB -0.204 40.707 40.800 0.184 0.000 1.137 135 D HN 0.347 nan 8.370 nan 0.000 0.495 136 A N -0.410 122.532 122.820 0.203 0.000 2.195 136 A HA 0.041 4.361 4.320 -0.000 0.000 0.210 136 A C 1.467 179.071 177.584 0.033 0.000 1.165 136 A CA -0.134 51.929 52.037 0.044 0.000 0.806 136 A CB -0.605 18.361 19.000 -0.056 0.000 0.847 136 A HN 0.328 nan 8.150 nan 0.000 0.482 137 Y N 1.748 122.060 120.300 0.019 0.000 2.749 137 Y HA -0.065 4.485 4.550 -0.000 0.000 0.321 137 Y C -0.274 175.592 175.900 -0.057 0.000 1.195 137 Y CA -0.071 58.050 58.100 0.035 0.000 1.338 137 Y CB -0.289 38.208 38.460 0.061 0.000 1.017 137 Y HN 0.296 nan 8.280 nan 0.000 0.517 138 D N 1.362 121.801 120.400 0.065 0.000 2.317 138 D HA 0.142 4.782 4.640 -0.000 0.000 0.234 138 D C -0.161 176.088 176.300 -0.084 0.000 1.112 138 D CA -0.141 53.844 54.000 -0.025 0.000 0.840 138 D CB 1.374 42.169 40.800 -0.008 0.000 1.078 138 D HN 0.178 nan 8.370 nan 0.000 0.486 139 E N 1.275 121.380 120.200 -0.157 0.000 2.795 139 E HA 0.479 4.829 4.350 -0.000 0.000 0.226 139 E C -0.063 176.453 176.600 -0.139 0.000 1.088 139 E CA -0.642 55.656 56.400 -0.170 0.000 0.812 139 E CB 1.499 31.024 29.700 -0.292 0.000 1.328 139 E HN 0.471 nan 8.360 nan 0.000 0.410 140 A N 1.408 124.172 122.820 -0.092 0.000 1.857 140 A HA 0.571 4.891 4.320 -0.000 0.000 0.192 140 A C 0.032 177.583 177.584 -0.055 0.000 2.203 140 A CA 0.350 52.342 52.037 -0.074 0.000 1.377 140 A CB 0.751 19.713 19.000 -0.064 0.000 0.976 140 A HN 0.285 nan 8.150 nan 0.000 0.594 141 Q N 0.000 119.774 119.800 -0.043 0.000 2.315 141 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 141 Q CA 0.000 55.784 55.803 -0.032 0.000 1.022 141 Q CB 0.000 28.720 28.738 -0.030 0.000 1.108 141 Q HN 0.000 nan 8.270 nan 0.000 0.481