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 1d1j_1_D DATA FIRST_RESID 1 DATA SEQUENCE AGWQSYVDNL MCDGCCQEAA IVGYCDAKYV WAATAGGVFQ SITPIEIDMI DATA SEQUENCE VGKDREGFFT NGLTLGAKKC SVIRDSLYVD GDCTMDIRTK SQGGEPTYNV DATA SEQUENCE AVGRAGRALV IVMGKEGVHG GTLNKKAYEL ALYLRRSD 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.528 177.584 -0.093 0.000 1.274 1 A CA 0.000 52.004 52.037 -0.055 0.000 0.836 1 A CB 0.000 18.967 19.000 -0.055 0.000 0.831 2 G N -1.909 106.842 108.800 -0.082 0.000 2.563 2 G HA2 0.351 4.311 3.960 -0.000 0.000 0.283 2 G HA3 0.351 4.311 3.960 -0.000 0.000 0.283 2 G C 0.400 175.249 174.900 -0.085 0.000 1.309 2 G CA 0.144 45.156 45.100 -0.146 0.000 1.022 2 G HN 0.490 nan 8.290 nan 0.000 0.501 3 W N -1.567 119.856 121.300 0.205 0.000 2.436 3 W HA 0.018 4.678 4.660 -0.000 0.000 0.284 3 W C 2.824 179.501 176.519 0.262 0.000 1.225 3 W CA 0.620 58.119 57.345 0.256 0.000 1.271 3 W CB 0.182 29.774 29.460 0.220 0.000 1.114 3 W HN 0.500 nan 8.180 nan 0.000 0.559 4 Q N 0.358 120.374 119.800 0.360 0.000 2.170 4 Q HA -0.142 4.197 4.340 -0.000 0.000 0.203 4 Q C 2.046 178.167 176.000 0.201 0.000 0.976 4 Q CA 1.918 57.873 55.803 0.253 0.000 0.858 4 Q CB -0.395 28.445 28.738 0.170 0.000 0.907 4 Q HN 0.026 nan 8.270 nan 0.000 0.433 5 S N -0.891 114.910 115.700 0.169 0.000 2.402 5 S HA -0.101 4.369 4.470 -0.000 0.000 0.229 5 S C 1.312 175.933 174.600 0.035 0.000 1.021 5 S CA 0.869 59.103 58.200 0.055 0.000 0.974 5 S CB -0.325 62.854 63.200 -0.034 0.000 0.800 5 S HN 0.483 nan 8.310 nan 0.000 0.484 6 Y N 1.156 121.535 120.300 0.131 0.000 2.242 6 Y HA -0.074 4.476 4.550 -0.000 0.000 0.291 6 Y C 2.386 178.376 175.900 0.150 0.000 1.137 6 Y CA 0.548 58.752 58.100 0.173 0.000 1.181 6 Y CB -0.561 38.109 38.460 0.349 0.000 0.989 6 Y HN 0.052 nan 8.280 nan 0.000 0.527 7 V N -0.104 119.992 119.914 0.303 0.000 2.427 7 V HA -0.263 3.857 4.120 -0.000 0.000 0.248 7 V C 1.761 177.926 176.094 0.119 0.000 1.051 7 V CA 1.988 64.409 62.300 0.202 0.000 1.048 7 V CB -0.481 31.460 31.823 0.195 0.000 0.666 7 V HN 0.352 nan 8.190 nan 0.000 0.456 8 D N 0.078 120.531 120.400 0.089 0.000 2.144 8 D HA -0.168 4.472 4.640 -0.000 0.000 0.199 8 D C 2.046 178.351 176.300 0.009 0.000 0.984 8 D CA 1.569 55.591 54.000 0.036 0.000 0.834 8 D CB -0.408 40.401 40.800 0.016 0.000 0.955 8 D HN 0.489 nan 8.370 nan 0.000 0.465 9 N N 0.281 118.975 118.700 -0.011 0.000 2.084 9 N HA -0.106 4.634 4.740 -0.000 0.000 0.190 9 N C 1.846 177.355 175.510 -0.002 0.000 1.030 9 N CA 0.829 53.853 53.050 -0.044 0.000 0.849 9 N CB -0.220 38.200 38.487 -0.112 0.000 1.012 9 N HN 0.085 nan 8.380 nan 0.000 0.423 10 L N -0.465 120.784 121.223 0.043 0.000 2.141 10 L HA -0.037 4.303 4.340 -0.000 0.000 0.209 10 L C 1.945 178.838 176.870 0.039 0.000 1.094 10 L CA 0.657 55.530 54.840 0.054 0.000 0.763 10 L CB -0.241 41.872 42.059 0.090 0.000 0.908 10 L HN 0.323 nan 8.230 nan 0.000 0.437 11 M N -1.881 117.739 119.600 0.033 0.000 2.541 11 M HA -0.089 4.391 4.480 -0.000 0.000 0.252 11 M C 2.370 178.673 176.300 0.005 0.000 1.125 11 M CA 0.500 55.811 55.300 0.018 0.000 1.091 11 M CB -1.222 31.389 32.600 0.019 0.000 1.420 11 M HN 0.380 nan 8.290 nan 0.000 0.486 12 C N 2.735 122.035 119.300 0.000 0.000 2.376 12 C HA -0.238 4.222 4.460 -0.000 0.000 0.275 12 C C 2.185 177.170 174.990 -0.008 0.000 1.200 12 C CA 2.310 61.323 59.018 -0.009 0.000 1.756 12 C CB -1.036 26.692 27.740 -0.020 0.000 2.050 12 C HN 0.691 nan 8.230 nan 0.000 0.460 13 D N -0.786 119.612 120.400 -0.004 0.000 2.378 13 D HA 0.170 4.810 4.640 -0.000 0.000 0.227 13 D C 1.557 177.856 176.300 -0.002 0.000 1.012 13 D CA 1.218 55.217 54.000 -0.002 0.000 0.905 13 D CB -0.827 39.975 40.800 0.003 0.000 0.895 13 D HN 0.754 nan 8.370 nan 0.000 0.532 14 G N -0.018 108.780 108.800 -0.004 0.000 2.184 14 G HA2 -0.413 3.547 3.960 -0.000 0.000 0.264 14 G HA3 -0.413 3.547 3.960 -0.000 0.000 0.264 14 G C 1.244 176.138 174.900 -0.011 0.000 0.975 14 G CA 0.686 45.780 45.100 -0.009 0.000 0.642 14 G HN 0.857 nan 8.290 nan 0.000 0.536 15 C N -0.517 118.781 119.300 -0.003 0.000 2.576 15 C HA 0.655 5.115 4.460 -0.000 0.000 0.267 15 C C 1.385 176.368 174.990 -0.011 0.000 1.364 15 C CA -0.513 58.503 59.018 -0.004 0.000 1.723 15 C CB -1.566 26.179 27.740 0.009 0.000 1.778 15 C HN 0.610 nan 8.230 nan 0.000 0.572 16 C N 2.223 121.514 119.300 -0.015 0.000 2.351 16 C HA 0.462 4.922 4.460 -0.000 0.000 0.326 16 C C 1.551 176.500 174.990 -0.068 0.000 1.272 16 C CA -0.256 58.746 59.018 -0.027 0.000 1.650 16 C CB 1.233 28.977 27.740 0.007 0.000 2.257 16 C HN 0.719 nan 8.230 nan 0.000 0.505 17 Q N 1.115 120.837 119.800 -0.130 0.000 2.398 17 Q HA 0.243 4.583 4.340 -0.000 0.000 0.204 17 Q C 0.037 175.923 176.000 -0.189 0.000 0.932 17 Q CA 1.012 56.705 55.803 -0.183 0.000 0.916 17 Q CB 0.862 29.419 28.738 -0.302 0.000 1.024 17 Q HN 0.822 nan 8.270 nan 0.000 0.504 18 E N -0.681 119.410 120.200 -0.181 0.000 2.390 18 E HA 0.715 5.065 4.350 -0.000 0.000 0.280 18 E C -1.941 174.667 176.600 0.014 0.000 0.992 18 E CA -0.640 55.647 56.400 -0.189 0.000 0.790 18 E CB 2.402 31.773 29.700 -0.548 0.000 1.248 18 E HN 0.252 nan 8.360 nan 0.000 0.447 19 A N 0.827 123.733 122.820 0.143 0.000 2.606 19 A HA 0.967 5.287 4.320 -0.000 0.000 0.293 19 A C -1.776 175.990 177.584 0.303 0.000 1.082 19 A CA 0.018 52.217 52.037 0.268 0.000 0.685 19 A CB 1.976 21.066 19.000 0.149 0.000 1.284 19 A HN 0.658 nan 8.150 nan 0.000 0.408 20 A N 0.586 123.531 122.820 0.209 0.000 2.605 20 A HA 0.657 4.977 4.320 -0.000 0.000 0.294 20 A C -1.804 175.754 177.584 -0.044 0.000 1.062 20 A CA -0.396 51.702 52.037 0.101 0.000 0.682 20 A CB 0.885 19.937 19.000 0.088 0.000 1.278 20 A HN 0.910 nan 8.150 nan 0.000 0.410 21 I N 2.005 122.530 120.570 -0.074 0.000 2.382 21 I HA 0.499 4.669 4.170 -0.000 0.000 0.286 21 I C -0.694 175.110 176.117 -0.521 0.000 1.002 21 I CA -0.590 60.547 61.300 -0.272 0.000 1.135 21 I CB 0.914 38.816 38.000 -0.165 0.000 1.288 21 I HN 0.326 nan 8.210 nan 0.000 0.448 22 V N 4.891 124.388 119.914 -0.695 0.000 2.531 22 V HA 0.608 4.728 4.120 -0.000 0.000 0.301 22 V C 0.669 176.126 176.094 -1.062 0.000 1.034 22 V CA -0.768 61.052 62.300 -0.799 0.000 0.865 22 V CB 2.004 33.556 31.823 -0.451 0.000 0.995 22 V HN 0.871 nan 8.190 nan 0.000 0.424 23 G N 2.539 110.478 108.800 -1.436 0.000 2.442 23 G HA2 0.330 4.290 3.960 -0.000 0.000 0.249 23 G HA3 0.330 4.290 3.960 -0.000 0.000 0.249 23 G C -0.182 174.528 174.900 -0.317 0.000 1.263 23 G CA 0.096 44.599 45.100 -0.995 0.000 0.846 23 G HN 1.099 nan 8.290 nan 0.000 0.555 24 Y N -1.002 119.110 120.300 -0.313 0.000 2.626 24 Y HA 0.454 5.004 4.550 -0.000 0.000 0.248 24 Y C 1.036 176.899 175.900 -0.062 0.000 1.147 24 Y CA -1.031 56.971 58.100 -0.164 0.000 1.219 24 Y CB -0.584 37.778 38.460 -0.163 0.000 1.279 24 Y HN 0.408 nan 8.280 nan 0.000 0.541 25 C N 0.864 119.964 119.300 -0.333 0.000 2.792 25 C HA 0.119 4.579 4.460 -0.000 0.000 0.086 25 C C 1.918 176.870 174.990 -0.064 0.000 2.339 25 C CA 0.860 59.729 59.018 -0.248 0.000 1.394 25 C CB 0.027 27.553 27.740 -0.357 0.000 2.306 25 C HN 0.608 nan 8.230 nan 0.000 0.400 26 D N 1.383 121.765 120.400 -0.030 0.000 2.340 26 D HA 0.150 4.790 4.640 -0.000 0.000 0.220 26 D C 0.379 176.742 176.300 0.105 0.000 1.039 26 D CA 0.643 54.662 54.000 0.032 0.000 0.866 26 D CB -0.112 40.698 40.800 0.018 0.000 0.913 26 D HN 0.390 nan 8.370 nan 0.000 0.523 27 A N 0.635 123.540 122.820 0.142 0.000 3.214 27 A HA 0.215 4.535 4.320 -0.000 0.000 0.304 27 A C 0.113 177.801 177.584 0.174 0.000 0.969 27 A CA -0.750 51.452 52.037 0.275 0.000 0.986 27 A CB -0.195 18.928 19.000 0.206 0.000 1.073 27 A HN 0.025 nan 8.150 nan 0.000 0.487 28 K N 1.859 122.381 120.400 0.202 0.000 2.083 28 K HA 0.378 4.698 4.320 -0.000 0.000 0.246 28 K C -1.105 175.633 176.600 0.230 0.000 1.160 28 K CA 0.170 56.525 56.287 0.114 0.000 1.060 28 K CB -0.323 32.236 32.500 0.100 0.000 1.417 28 K HN 0.691 nan 8.250 nan 0.000 0.329 29 Y N -2.461 117.890 120.300 0.084 0.000 2.779 29 Y HA 0.242 4.792 4.550 -0.000 0.000 0.340 29 Y C -1.107 174.836 175.900 0.071 0.000 1.252 29 Y CA -1.526 56.622 58.100 0.079 0.000 1.072 29 Y CB 0.451 38.979 38.460 0.114 0.000 1.343 29 Y HN -0.179 nan 8.280 nan 0.000 0.450 30 V N 2.556 122.585 119.914 0.192 0.000 2.446 30 V HA -0.079 4.041 4.120 -0.000 0.000 0.276 30 V C 0.033 176.282 176.094 0.257 0.000 1.030 30 V CA 0.106 62.459 62.300 0.088 0.000 1.033 30 V CB -0.112 31.786 31.823 0.126 0.000 0.993 30 V HN 0.851 nan 8.190 nan 0.000 0.477 31 W N 3.320 124.485 121.300 -0.225 0.000 2.443 31 W HA 0.424 5.084 4.660 -0.000 0.000 0.296 31 W C 0.912 177.448 176.519 0.030 0.000 1.202 31 W CA 0.425 57.645 57.345 -0.209 0.000 1.312 31 W CB -0.223 28.859 29.460 -0.631 0.000 1.120 31 W HN 0.663 nan 8.180 nan 0.000 0.536 32 A N -1.153 121.823 122.820 0.261 0.000 2.605 32 A HA 0.787 5.106 4.320 -0.000 0.000 0.294 32 A C -1.435 176.258 177.584 0.182 0.000 1.062 32 A CA -0.108 52.082 52.037 0.255 0.000 0.682 32 A CB 0.728 19.941 19.000 0.355 0.000 1.278 32 A HN 0.317 nan 8.150 nan 0.000 0.410 33 A N 0.072 122.995 122.820 0.172 0.000 2.608 33 A HA 0.797 5.117 4.320 -0.000 0.000 0.292 33 A C -0.255 177.406 177.584 0.129 0.000 1.066 33 A CA -0.224 51.910 52.037 0.162 0.000 0.676 33 A CB 0.535 19.639 19.000 0.174 0.000 1.277 33 A HN 1.315 nan 8.150 nan 0.000 0.413 34 T N 2.276 116.895 114.554 0.107 0.000 2.867 34 T HA 0.428 4.778 4.350 -0.000 0.000 0.297 34 T C 0.847 175.567 174.700 0.033 0.000 0.989 34 T CA 0.915 63.046 62.100 0.052 0.000 1.159 34 T CB 0.201 69.070 68.868 0.001 0.000 0.928 34 T HN 1.497 nan 8.240 nan 0.000 0.538 35 A N 3.076 125.915 122.820 0.031 0.000 2.540 35 A HA 0.471 4.791 4.320 -0.000 0.000 0.239 35 A C 1.703 179.287 177.584 -0.000 0.000 1.061 35 A CA 0.200 52.252 52.037 0.024 0.000 0.758 35 A CB -0.745 18.269 19.000 0.024 0.000 0.991 35 A HN 1.644 nan 8.150 nan 0.000 0.502 36 G N 1.449 110.250 108.800 0.002 0.000 2.189 36 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.267 36 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.267 36 G C 0.985 175.862 174.900 -0.039 0.000 0.975 36 G CA 0.938 46.029 45.100 -0.014 0.000 0.644 36 G HN 1.884 nan 8.290 nan 0.000 0.537 37 G N -1.177 107.591 108.800 -0.053 0.000 2.510 37 G HA2 0.596 4.556 3.960 -0.000 0.000 0.280 37 G HA3 0.596 4.556 3.960 -0.000 0.000 0.280 37 G C 1.403 176.250 174.900 -0.088 0.000 1.386 37 G CA 1.035 46.066 45.100 -0.115 0.000 1.047 37 G HN 1.297 nan 8.290 nan 0.000 0.527 38 V N -2.957 116.861 119.914 -0.160 0.000 2.825 38 V HA 0.149 4.269 4.120 -0.000 0.000 0.246 38 V C 2.162 178.324 176.094 0.113 0.000 1.068 38 V CA 0.990 63.260 62.300 -0.050 0.000 1.088 38 V CB -0.826 30.956 31.823 -0.067 0.000 0.733 38 V HN 0.401 nan 8.190 nan 0.000 0.468 39 F N 1.575 121.517 119.950 -0.014 0.000 2.269 39 F HA -0.020 4.507 4.527 -0.000 0.000 0.301 39 F C 2.592 178.392 175.800 0.001 0.000 1.082 39 F CA 1.283 59.274 58.000 -0.015 0.000 1.360 39 F CB -1.263 37.722 39.000 -0.024 0.000 1.041 39 F HN 0.303 nan 8.300 nan 0.000 0.512 40 Q N -0.661 119.250 119.800 0.186 0.000 2.234 40 Q HA -0.135 4.205 4.340 -0.000 0.000 0.206 40 Q C 1.734 177.799 176.000 0.110 0.000 0.980 40 Q CA 1.563 57.442 55.803 0.127 0.000 0.869 40 Q CB -0.258 28.531 28.738 0.085 0.000 0.912 40 Q HN 0.232 nan 8.270 nan 0.000 0.436 41 S N 0.164 115.928 115.700 0.106 0.000 2.634 41 S HA 0.187 4.657 4.470 -0.000 0.000 0.221 41 S C 0.462 175.111 174.600 0.082 0.000 0.952 41 S CA -0.192 58.059 58.200 0.084 0.000 0.930 41 S CB 0.155 63.395 63.200 0.067 0.000 0.780 41 S HN 0.230 nan 8.310 nan 0.000 0.498 42 I N 3.719 124.341 120.570 0.088 0.000 2.587 42 I HA 0.010 4.180 4.170 -0.000 0.000 0.284 42 I C 1.120 177.264 176.117 0.044 0.000 1.134 42 I CA 0.034 61.361 61.300 0.046 0.000 1.410 42 I CB 0.457 38.448 38.000 -0.014 0.000 1.392 42 I HN 0.179 nan 8.210 nan 0.000 0.545 43 T N 3.324 117.900 114.554 0.037 0.000 2.927 43 T HA 0.351 4.701 4.350 -0.000 0.000 0.281 43 T C -1.961 172.763 174.700 0.041 0.000 0.998 43 T CA -1.956 60.171 62.100 0.046 0.000 1.019 43 T CB 1.741 70.633 68.868 0.041 0.000 1.061 43 T HN 0.259 nan 8.240 nan 0.000 0.518 44 P HA 0.064 nan 4.420 nan 0.000 0.218 44 P C 1.450 178.776 177.300 0.043 0.000 1.149 44 P CA 0.766 63.901 63.100 0.058 0.000 0.817 44 P CB -0.073 31.671 31.700 0.073 0.000 0.785 45 I N -0.601 119.992 120.570 0.038 0.000 2.286 45 I HA -0.197 3.973 4.170 -0.000 0.000 0.245 45 I C 2.161 178.296 176.117 0.030 0.000 1.104 45 I CA 1.430 62.750 61.300 0.034 0.000 1.397 45 I CB -0.541 37.478 38.000 0.032 0.000 1.072 45 I HN -0.008 nan 8.210 nan 0.000 0.417 46 E N 0.957 121.170 120.200 0.022 0.000 2.106 46 E HA -0.175 4.175 4.350 -0.000 0.000 0.192 46 E C 2.276 178.871 176.600 -0.008 0.000 0.984 46 E CA 1.123 57.528 56.400 0.008 0.000 0.806 46 E CB -0.010 29.689 29.700 -0.000 0.000 0.750 46 E HN 0.482 nan 8.360 nan 0.000 0.458 47 I N 1.475 122.038 120.570 -0.011 0.000 2.226 47 I HA -0.255 3.915 4.170 -0.000 0.000 0.245 47 I C 1.792 177.917 176.117 0.013 0.000 1.100 47 I CA 0.940 62.224 61.300 -0.026 0.000 1.374 47 I CB -0.197 37.793 38.000 -0.017 0.000 1.057 47 I HN 0.018 nan 8.210 nan 0.000 0.413 48 D N 0.466 120.890 120.400 0.040 0.000 2.144 48 D HA -0.208 4.432 4.640 -0.000 0.000 0.199 48 D C 2.004 178.349 176.300 0.075 0.000 0.984 48 D CA 1.265 55.303 54.000 0.063 0.000 0.834 48 D CB -0.162 40.671 40.800 0.055 0.000 0.955 48 D HN 0.206 nan 8.370 nan 0.000 0.465 49 M N 0.302 119.945 119.600 0.072 0.000 2.175 49 M HA -0.041 4.439 4.480 -0.000 0.000 0.264 49 M C 1.770 178.188 176.300 0.197 0.000 1.063 49 M CA 1.100 56.474 55.300 0.123 0.000 1.119 49 M CB -0.253 32.412 32.600 0.108 0.000 1.377 49 M HN -0.054 nan 8.290 nan 0.000 0.415 50 I N -0.753 119.862 120.570 0.075 0.000 2.202 50 I HA -0.184 3.986 4.170 -0.000 0.000 0.242 50 I C 1.884 178.038 176.117 0.062 0.000 1.091 50 I CA 1.406 62.706 61.300 -0.001 0.000 1.368 50 I CB -0.501 37.414 38.000 -0.141 0.000 1.058 50 I HN 0.287 nan 8.210 nan 0.000 0.410 51 V N -1.172 118.773 119.914 0.051 0.000 3.647 51 V HA 0.369 4.489 4.120 -0.000 0.000 0.279 51 V C 1.101 177.350 176.094 0.259 0.000 1.314 51 V CA -0.123 62.252 62.300 0.126 0.000 1.125 51 V CB -1.330 30.510 31.823 0.029 0.000 0.907 51 V HN 0.205 nan 8.190 nan 0.000 0.434 52 G N 0.018 108.933 108.800 0.191 0.000 2.699 52 G HA2 0.344 4.304 3.960 -0.000 0.000 0.246 52 G HA3 0.344 4.304 3.960 -0.000 0.000 0.246 52 G C 0.976 175.919 174.900 0.071 0.000 1.219 52 G CA 0.272 45.441 45.100 0.114 0.000 0.866 52 G HN 0.677 nan 8.290 nan 0.000 0.572 53 K N -0.437 119.959 120.400 -0.007 0.000 2.211 53 K HA -0.003 4.317 4.320 -0.000 0.000 0.203 53 K C 1.161 177.723 176.600 -0.064 0.000 1.050 53 K CA 1.536 57.787 56.287 -0.060 0.000 0.945 53 K CB -0.365 32.098 32.500 -0.062 0.000 0.732 53 K HN 0.651 nan 8.250 nan 0.000 0.451 54 D N 0.641 120.990 120.400 -0.084 0.000 2.352 54 D HA 0.093 4.733 4.640 -0.000 0.000 0.245 54 D C 0.197 176.301 176.300 -0.328 0.000 1.224 54 D CA -0.509 53.394 54.000 -0.163 0.000 0.879 54 D CB 0.714 41.414 40.800 -0.166 0.000 1.057 54 D HN 0.105 nan 8.370 nan 0.000 0.491 55 R N 3.151 123.506 120.500 -0.243 0.000 2.480 55 R HA 0.189 4.529 4.340 -0.000 0.000 0.277 55 R C 0.360 176.497 176.300 -0.272 0.000 1.008 55 R CA 0.049 55.998 56.100 -0.252 0.000 1.090 55 R CB 0.051 30.433 30.300 0.136 0.000 1.234 55 R HN 0.591 nan 8.270 nan 0.000 0.549 56 E N -1.106 118.873 120.200 -0.367 0.000 2.467 56 E HA 0.113 4.462 4.350 -0.000 0.000 0.213 56 E C 1.579 178.124 176.600 -0.091 0.000 0.823 56 E CA 0.429 56.782 56.400 -0.077 0.000 1.233 56 E CB 0.298 29.971 29.700 -0.046 0.000 1.233 56 E HN 0.251 nan 8.360 nan 0.000 0.585 57 G N 2.069 110.708 108.800 -0.268 0.000 2.442 57 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.219 57 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.219 57 G C 1.414 176.302 174.900 -0.019 0.000 1.141 57 G CA 1.096 46.117 45.100 -0.132 0.000 0.763 57 G HN 0.277 nan 8.290 nan 0.000 0.554 58 F N -0.771 119.199 119.950 0.034 0.000 2.502 58 F HA 0.346 4.873 4.527 -0.000 0.000 0.298 58 F C 1.834 177.573 175.800 -0.101 0.000 1.111 58 F CA -0.820 57.142 58.000 -0.062 0.000 1.445 58 F CB -1.036 37.880 39.000 -0.141 0.000 1.081 58 F HN 0.068 nan 8.300 nan 0.000 0.558 59 F N 1.300 121.476 119.950 0.377 0.000 2.293 59 F HA -0.028 4.499 4.527 -0.000 0.000 0.297 59 F C 2.347 178.214 175.800 0.112 0.000 1.089 59 F CA 1.608 59.740 58.000 0.221 0.000 1.377 59 F CB -0.838 38.270 39.000 0.180 0.000 1.051 59 F HN -0.049 nan 8.300 nan 0.000 0.511 60 T N -0.897 113.812 114.554 0.259 0.000 2.809 60 T HA -0.086 4.264 4.350 -0.000 0.000 0.260 60 T C 1.279 176.041 174.700 0.104 0.000 1.039 60 T CA 1.496 63.683 62.100 0.145 0.000 1.141 60 T CB -0.333 68.591 68.868 0.092 0.000 0.869 60 T HN 0.227 nan 8.240 nan 0.000 0.437 61 N N 0.135 118.894 118.700 0.098 0.000 2.205 61 N HA 0.429 5.169 4.740 -0.000 0.000 0.201 61 N C 0.811 176.361 175.510 0.067 0.000 1.128 61 N CA 0.071 53.163 53.050 0.070 0.000 0.867 61 N CB 0.972 39.492 38.487 0.055 0.000 0.996 61 N HN 0.459 nan 8.380 nan 0.000 0.503 62 G N 1.014 109.862 108.800 0.080 0.000 2.698 62 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.233 62 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.233 62 G C -0.916 174.015 174.900 0.052 0.000 1.352 62 G CA -0.014 45.110 45.100 0.040 0.000 0.879 62 G HN 0.369 nan 8.290 nan 0.000 0.567 63 L N -3.612 117.615 121.223 0.007 0.000 2.568 63 L HA 0.975 5.315 4.340 -0.000 0.000 0.257 63 L C 0.161 177.031 176.870 -0.001 0.000 1.024 63 L CA 0.009 54.857 54.840 0.012 0.000 0.854 63 L CB 1.584 43.632 42.059 -0.017 0.000 1.460 63 L HN 1.812 nan 8.230 nan 0.000 0.409 64 T N -0.600 113.959 114.554 0.009 0.000 2.885 64 T HA 0.833 5.183 4.350 -0.000 0.000 0.285 64 T C -0.688 174.022 174.700 0.017 0.000 1.019 64 T CA -0.613 61.498 62.100 0.018 0.000 1.010 64 T CB 1.429 70.313 68.868 0.028 0.000 1.022 64 T HN 0.735 nan 8.240 nan 0.000 0.466 65 L N 2.354 123.606 121.223 0.047 0.000 2.377 65 L HA 0.593 4.933 4.340 -0.000 0.000 0.270 65 L C 1.042 177.992 176.870 0.133 0.000 0.991 65 L CA -0.706 54.178 54.840 0.073 0.000 0.851 65 L CB 1.353 43.478 42.059 0.111 0.000 1.218 65 L HN 1.227 nan 8.230 nan 0.000 0.420 66 G N 2.892 111.755 108.800 0.104 0.000 2.221 66 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.265 66 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.265 66 G C 0.881 175.823 174.900 0.070 0.000 1.041 66 G CA 0.334 45.496 45.100 0.103 0.000 0.807 66 G HN 1.490 nan 8.290 nan 0.000 0.502 67 A N -2.288 120.565 122.820 0.056 0.000 3.383 67 A HA -0.181 4.139 4.320 -0.000 0.000 0.264 67 A C 1.001 178.610 177.584 0.042 0.000 1.154 67 A CA 2.563 54.625 52.037 0.042 0.000 1.179 67 A CB -1.495 17.526 19.000 0.036 0.000 1.133 67 A HN 2.012 nan 8.150 nan 0.000 0.933 68 K N 1.718 122.150 120.400 0.054 0.000 2.316 68 K HA 0.425 4.744 4.320 -0.000 0.000 0.289 68 K C -0.007 176.622 176.600 0.047 0.000 1.070 68 K CA -0.064 56.255 56.287 0.053 0.000 0.928 68 K CB 0.285 32.826 32.500 0.068 0.000 1.039 68 K HN 0.403 nan 8.250 nan 0.000 0.480 69 K N 3.719 124.139 120.400 0.034 0.000 2.447 69 K HA 0.101 4.420 4.320 -0.000 0.000 0.281 69 K C -0.598 176.014 176.600 0.020 0.000 1.031 69 K CA -0.143 56.158 56.287 0.024 0.000 1.019 69 K CB 0.230 32.742 32.500 0.019 0.000 0.918 69 K HN 0.594 nan 8.250 nan 0.000 0.476 70 C N 1.348 120.652 119.300 0.006 0.000 2.971 70 C HA 0.564 5.023 4.460 -0.000 0.000 0.310 70 C C -0.065 174.901 174.990 -0.039 0.000 1.285 70 C CA -0.915 58.096 59.018 -0.012 0.000 1.593 70 C CB 1.789 29.518 27.740 -0.019 0.000 2.076 70 C HN 0.916 nan 8.230 nan 0.000 0.472 71 S N -0.109 115.556 115.700 -0.058 0.000 2.566 71 S HA 0.805 5.275 4.470 -0.000 0.000 0.298 71 S C -1.201 173.297 174.600 -0.170 0.000 1.083 71 S CA -0.543 57.608 58.200 -0.082 0.000 0.978 71 S CB 1.147 64.331 63.200 -0.027 0.000 1.073 71 S HN 0.577 nan 8.310 nan 0.000 0.491 72 V N 3.679 123.410 119.914 -0.305 0.000 2.406 72 V HA 0.254 4.374 4.120 -0.000 0.000 0.272 72 V C 0.736 176.659 176.094 -0.285 0.000 1.043 72 V CA -0.661 61.330 62.300 -0.516 0.000 0.915 72 V CB 0.656 31.799 31.823 -1.133 0.000 0.988 72 V HN 0.888 nan 8.190 nan 0.000 0.466 73 I N 3.161 123.655 120.570 -0.126 0.000 2.429 73 I HA 0.203 4.373 4.170 -0.000 0.000 0.247 73 I C 1.065 177.285 176.117 0.171 0.000 1.099 73 I CA 1.083 62.413 61.300 0.050 0.000 1.422 73 I CB -0.253 37.758 38.000 0.018 0.000 1.112 73 I HN 0.608 nan 8.210 nan 0.000 0.430 74 R N 0.930 121.482 120.500 0.085 0.000 2.566 74 R HA 0.276 4.616 4.340 -0.000 0.000 0.271 74 R C -1.872 174.487 176.300 0.099 0.000 1.071 74 R CA -0.501 55.703 56.100 0.174 0.000 0.915 74 R CB 2.088 32.438 30.300 0.084 0.000 1.228 74 R HN -0.089 nan 8.270 nan 0.000 0.449 75 D N 1.321 121.870 120.400 0.248 0.000 2.381 75 D HA 0.345 4.985 4.640 -0.000 0.000 0.235 75 D C -0.831 175.546 176.300 0.128 0.000 1.068 75 D CA -0.219 53.878 54.000 0.161 0.000 0.832 75 D CB 1.750 42.783 40.800 0.389 0.000 1.101 75 D HN 0.431 nan 8.370 nan 0.000 0.515 76 S N 2.854 118.577 115.700 0.039 0.000 3.009 76 S HA 0.052 4.522 4.470 -0.000 0.000 0.254 76 S C 1.276 175.859 174.600 -0.029 0.000 1.004 76 S CA -0.357 57.860 58.200 0.028 0.000 1.119 76 S CB 0.176 63.380 63.200 0.006 0.000 1.075 76 S HN 0.417 nan 8.310 nan 0.000 0.618 77 L N 0.764 121.928 121.223 -0.100 0.000 2.127 77 L HA 0.021 4.361 4.340 -0.000 0.000 0.211 77 L C 0.635 177.215 176.870 -0.484 0.000 1.089 77 L CA 1.968 56.600 54.840 -0.346 0.000 0.757 77 L CB -0.228 41.534 42.059 -0.495 0.000 0.899 77 L HN 0.454 nan 8.230 nan 0.000 0.434 78 Y N -2.621 117.698 120.300 0.032 0.000 2.675 78 Y HA 0.302 4.852 4.550 -0.000 0.000 0.248 78 Y C 0.413 176.338 175.900 0.041 0.000 1.161 78 Y CA -0.970 57.152 58.100 0.036 0.000 1.203 78 Y CB -0.176 38.308 38.460 0.040 0.000 1.262 78 Y HN -0.105 nan 8.280 nan 0.000 0.544 79 V N -2.145 117.857 119.914 0.147 0.000 3.003 79 V HA 0.310 4.429 4.120 -0.000 0.000 0.305 79 V C 0.224 176.369 176.094 0.086 0.000 1.078 79 V CA -1.083 61.280 62.300 0.106 0.000 1.083 79 V CB 0.764 32.634 31.823 0.078 0.000 1.039 79 V HN -0.003 nan 8.190 nan 0.000 0.481 80 D N 2.383 122.826 120.400 0.070 0.000 2.488 80 D HA 0.362 5.001 4.640 -0.000 0.000 0.238 80 D C 1.360 177.695 176.300 0.058 0.000 1.138 80 D CA 1.870 55.907 54.000 0.061 0.000 0.873 80 D CB 0.638 41.466 40.800 0.047 0.000 1.183 80 D HN 1.396 nan 8.370 nan 0.000 0.458 81 G N 1.790 110.631 108.800 0.069 0.000 2.196 81 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.268 81 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.268 81 G C 0.358 175.324 174.900 0.109 0.000 0.975 81 G CA 0.660 45.809 45.100 0.082 0.000 0.648 81 G HN 0.625 nan 8.290 nan 0.000 0.538 82 D N -1.377 119.079 120.400 0.093 0.000 2.533 82 D HA 0.706 5.346 4.640 -0.000 0.000 0.247 82 D C 0.718 177.075 176.300 0.096 0.000 1.056 82 D CA 0.074 54.135 54.000 0.101 0.000 1.054 82 D CB 1.594 42.407 40.800 0.021 0.000 1.400 82 D HN 0.698 nan 8.370 nan 0.000 0.533 83 C N -0.666 118.687 119.300 0.089 0.000 3.628 83 C HA 0.491 4.951 4.460 -0.000 0.000 0.335 83 C C -0.128 174.826 174.990 -0.060 0.000 2.721 83 C CA -0.351 58.656 59.018 -0.019 0.000 1.484 83 C CB -1.391 26.345 27.740 -0.007 0.000 2.796 83 C HN 0.528 nan 8.230 nan 0.000 0.449 84 T N -1.899 112.627 114.554 -0.047 0.000 2.901 84 T HA 0.821 5.171 4.350 -0.000 0.000 0.293 84 T C -0.918 173.716 174.700 -0.110 0.000 1.084 84 T CA -0.476 61.581 62.100 -0.072 0.000 1.008 84 T CB 2.105 70.967 68.868 -0.010 0.000 1.170 84 T HN 0.368 nan 8.240 nan 0.000 0.509 85 M N 1.515 121.032 119.600 -0.138 0.000 2.393 85 M HA 0.388 4.868 4.480 -0.000 0.000 0.299 85 M C -1.600 174.616 176.300 -0.140 0.000 1.103 85 M CA -0.723 54.475 55.300 -0.169 0.000 0.910 85 M CB 2.366 34.802 32.600 -0.272 0.000 1.659 85 M HN 0.650 nan 8.290 nan 0.000 0.445 86 D N 4.632 124.960 120.400 -0.119 0.000 2.392 86 D HA 0.566 5.206 4.640 -0.000 0.000 0.228 86 D C -0.701 175.528 176.300 -0.118 0.000 1.074 86 D CA 0.026 53.977 54.000 -0.082 0.000 0.838 86 D CB 1.585 42.364 40.800 -0.035 0.000 1.067 86 D HN 0.415 nan 8.370 nan 0.000 0.511 87 I N 0.947 121.452 120.570 -0.108 0.000 3.023 87 I HA 0.523 4.693 4.170 -0.000 0.000 0.312 87 I C 0.121 176.212 176.117 -0.043 0.000 1.056 87 I CA -0.984 60.246 61.300 -0.118 0.000 1.033 87 I CB 2.363 40.275 38.000 -0.146 0.000 1.233 87 I HN 0.006 nan 8.210 nan 0.000 0.462 88 R N 1.317 121.797 120.500 -0.034 0.000 2.535 88 R HA 0.341 4.681 4.340 -0.000 0.000 0.274 88 R C -0.966 175.338 176.300 0.006 0.000 1.090 88 R CA -0.473 55.629 56.100 0.002 0.000 0.930 88 R CB 1.790 32.086 30.300 -0.006 0.000 1.223 88 R HN 0.850 nan 8.270 nan 0.000 0.441 89 T N 0.752 115.330 114.554 0.041 0.000 2.856 89 T HA 0.225 4.575 4.350 -0.000 0.000 0.306 89 T C 0.010 174.706 174.700 -0.007 0.000 1.062 89 T CA -0.393 61.732 62.100 0.042 0.000 1.083 89 T CB 0.825 69.761 68.868 0.114 0.000 0.984 89 T HN 0.463 nan 8.240 nan 0.000 0.542 90 K N 1.412 121.809 120.400 -0.004 0.000 2.183 90 K HA 0.388 4.708 4.320 -0.000 0.000 0.274 90 K C 0.180 176.759 176.600 -0.035 0.000 1.009 90 K CA -0.525 55.750 56.287 -0.020 0.000 0.888 90 K CB 1.453 33.949 32.500 -0.006 0.000 1.078 90 K HN 0.679 nan 8.250 nan 0.000 0.459 91 S N 2.495 118.159 115.700 -0.060 0.000 2.533 91 S HA 0.006 4.476 4.470 -0.000 0.000 0.282 91 S C 0.482 175.059 174.600 -0.039 0.000 1.304 91 S CA 0.061 58.216 58.200 -0.075 0.000 1.063 91 S CB 0.506 63.652 63.200 -0.090 0.000 0.881 91 S HN 0.544 nan 8.310 nan 0.000 0.493 92 Q N 3.829 123.611 119.800 -0.030 0.000 2.304 92 Q HA 0.241 4.581 4.340 -0.000 0.000 0.199 92 Q C 1.263 177.256 176.000 -0.012 0.000 0.997 92 Q CA 0.309 56.105 55.803 -0.012 0.000 0.846 92 Q CB -0.313 28.426 28.738 0.003 0.000 1.004 92 Q HN 0.789 nan 8.270 nan 0.000 0.555 93 G N -0.316 108.480 108.800 -0.008 0.000 3.939 93 G HA2 0.401 4.360 3.960 -0.000 0.000 0.268 93 G HA3 0.401 4.360 3.960 -0.000 0.000 0.268 93 G C 0.581 175.474 174.900 -0.012 0.000 1.172 93 G CA 0.283 45.379 45.100 -0.006 0.000 1.614 93 G HN 0.567 nan 8.290 nan 0.000 0.639 94 G N 0.541 109.328 108.800 -0.022 0.000 2.205 94 G HA2 -0.288 3.671 3.960 -0.000 0.000 0.261 94 G HA3 -0.288 3.671 3.960 -0.000 0.000 0.261 94 G C 0.497 175.372 174.900 -0.042 0.000 0.980 94 G CA 0.442 45.525 45.100 -0.028 0.000 0.632 94 G HN 0.960 nan 8.290 nan 0.000 0.533 95 E N 1.599 121.771 120.200 -0.047 0.000 2.408 95 E HA 0.503 4.853 4.350 -0.000 0.000 0.259 95 E C -2.096 174.402 176.600 -0.170 0.000 1.110 95 E CA -1.256 55.102 56.400 -0.072 0.000 0.929 95 E CB 0.625 30.306 29.700 -0.032 0.000 0.971 95 E HN 0.298 nan 8.360 nan 0.000 0.438 96 P HA 0.040 nan 4.420 nan 0.000 0.281 96 P C -0.402 176.471 177.300 -0.711 0.000 1.249 96 P CA -0.482 62.383 63.100 -0.391 0.000 0.810 96 P CB 1.076 32.584 31.700 -0.319 0.000 1.008 97 T N -0.331 113.939 114.554 -0.473 0.000 2.899 97 T HA 0.355 4.705 4.350 -0.000 0.000 0.295 97 T C -0.606 173.785 174.700 -0.516 0.000 1.033 97 T CA -0.046 61.801 62.100 -0.422 0.000 1.084 97 T CB -0.111 68.650 68.868 -0.179 0.000 0.979 97 T HN 0.227 nan 8.240 nan 0.000 0.532 98 Y N 0.812 121.098 120.300 -0.024 0.000 2.376 98 Y HA 0.444 4.994 4.550 -0.000 0.000 0.340 98 Y C 0.545 176.437 175.900 -0.014 0.000 0.965 98 Y CA -1.502 56.582 58.100 -0.027 0.000 1.078 98 Y CB 1.332 39.771 38.460 -0.036 0.000 1.193 98 Y HN 0.611 nan 8.280 nan 0.000 0.452 99 N N 1.357 120.140 118.700 0.138 0.000 2.503 99 N HA 0.470 5.210 4.740 -0.000 0.000 0.267 99 N C -0.974 174.595 175.510 0.098 0.000 1.214 99 N CA -0.089 53.012 53.050 0.084 0.000 0.959 99 N CB 1.549 40.070 38.487 0.057 0.000 1.142 99 N HN 0.336 nan 8.380 nan 0.000 0.455 100 V N -0.097 119.859 119.914 0.070 0.000 2.888 100 V HA 0.780 4.899 4.120 -0.000 0.000 0.309 100 V C -0.636 175.466 176.094 0.013 0.000 1.114 100 V CA -0.933 61.416 62.300 0.081 0.000 0.940 100 V CB 1.857 33.741 31.823 0.103 0.000 1.021 100 V HN 0.822 nan 8.190 nan 0.000 0.426 101 A N 3.175 125.996 122.820 0.001 0.000 2.449 101 A HA 0.934 5.254 4.320 -0.000 0.000 0.302 101 A C -1.385 176.144 177.584 -0.092 0.000 1.048 101 A CA -0.593 51.419 52.037 -0.042 0.000 0.708 101 A CB 2.071 21.067 19.000 -0.007 0.000 1.274 101 A HN 0.742 nan 8.150 nan 0.000 0.410 102 V N 1.266 121.098 119.914 -0.136 0.000 2.487 102 V HA 0.745 4.865 4.120 -0.000 0.000 0.298 102 V C 0.597 176.596 176.094 -0.159 0.000 1.028 102 V CA -0.108 62.077 62.300 -0.191 0.000 0.860 102 V CB 1.817 33.484 31.823 -0.260 0.000 0.991 102 V HN 1.248 nan 8.190 nan 0.000 0.427 103 G N 3.272 111.983 108.800 -0.149 0.000 2.461 103 G HA2 0.648 4.608 3.960 -0.000 0.000 0.323 103 G HA3 0.648 4.608 3.960 -0.000 0.000 0.323 103 G C -0.849 173.940 174.900 -0.184 0.000 1.229 103 G CA -0.753 44.280 45.100 -0.111 0.000 0.941 103 G HN 0.639 nan 8.290 nan 0.000 0.477 104 R N 2.034 122.412 120.500 -0.203 0.000 2.310 104 R HA 0.645 4.984 4.340 -0.000 0.000 0.324 104 R C 0.268 176.491 176.300 -0.128 0.000 0.955 104 R CA -0.402 55.538 56.100 -0.266 0.000 0.830 104 R CB 1.037 31.071 30.300 -0.444 0.000 1.154 104 R HN 0.608 nan 8.270 nan 0.000 0.458 105 A N 2.792 125.578 122.820 -0.057 0.000 2.717 105 A HA 0.493 4.812 4.320 -0.000 0.000 0.262 105 A C 1.156 178.809 177.584 0.115 0.000 1.483 105 A CA 0.007 52.047 52.037 0.006 0.000 0.889 105 A CB -0.098 18.895 19.000 -0.012 0.000 1.604 105 A HN 0.841 nan 8.150 nan 0.000 0.523 106 G N -1.205 107.640 108.800 0.075 0.000 2.394 106 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.215 106 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.215 106 G C 1.277 176.166 174.900 -0.019 0.000 1.165 106 G CA 0.610 45.753 45.100 0.072 0.000 0.784 106 G HN 0.512 nan 8.290 nan 0.000 0.535 107 R N -0.347 120.121 120.500 -0.055 0.000 2.344 107 R HA 0.483 4.823 4.340 -0.000 0.000 0.209 107 R C 0.497 176.606 176.300 -0.317 0.000 0.886 107 R CA 0.623 56.593 56.100 -0.217 0.000 1.040 107 R CB 0.738 31.050 30.300 0.020 0.000 1.114 107 R HN 0.338 nan 8.270 nan 0.000 0.547 108 A N 0.831 123.546 122.820 -0.175 0.000 2.532 108 A HA 0.677 4.997 4.320 -0.000 0.000 0.290 108 A C -1.531 175.936 177.584 -0.195 0.000 1.143 108 A CA -0.560 51.225 52.037 -0.420 0.000 0.728 108 A CB 1.396 19.698 19.000 -1.164 0.000 1.317 108 A HN 0.007 nan 8.150 nan 0.000 0.414 109 L N 0.575 121.571 121.223 -0.379 0.000 2.322 109 L HA 0.546 4.885 4.340 -0.000 0.000 0.281 109 L C -0.427 176.241 176.870 -0.337 0.000 1.014 109 L CA -0.511 54.113 54.840 -0.361 0.000 0.815 109 L CB 1.604 43.423 42.059 -0.399 0.000 1.247 109 L HN 0.403 nan 8.230 nan 0.000 0.421 110 V N 5.500 125.272 119.914 -0.237 0.000 2.364 110 V HA 0.455 4.575 4.120 -0.000 0.000 0.272 110 V C 0.147 176.134 176.094 -0.179 0.000 1.036 110 V CA -0.300 61.907 62.300 -0.155 0.000 0.880 110 V CB 1.055 32.844 31.823 -0.057 0.000 0.991 110 V HN 0.489 nan 8.190 nan 0.000 0.460 111 I N 6.278 126.721 120.570 -0.212 0.000 2.433 111 I HA 0.696 4.866 4.170 -0.000 0.000 0.292 111 I C -0.514 175.550 176.117 -0.088 0.000 1.001 111 I CA -0.937 60.184 61.300 -0.299 0.000 1.119 111 I CB 2.104 39.698 38.000 -0.677 0.000 1.289 111 I HN 0.469 nan 8.210 nan 0.000 0.438 112 V N 3.548 123.492 119.914 0.049 0.000 2.841 112 V HA 0.640 4.760 4.120 -0.000 0.000 0.310 112 V C -0.814 175.463 176.094 0.304 0.000 1.090 112 V CA -0.744 61.701 62.300 0.242 0.000 0.930 112 V CB 2.087 33.980 31.823 0.115 0.000 1.014 112 V HN 0.850 nan 8.190 nan 0.000 0.425 113 M N 3.738 123.501 119.600 0.271 0.000 2.181 113 M HA 0.740 5.219 4.480 -0.000 0.000 0.323 113 M C 0.327 176.626 176.300 -0.001 0.000 1.004 113 M CA -0.199 55.167 55.300 0.111 0.000 0.941 113 M CB 1.397 33.929 32.600 -0.114 0.000 1.579 113 M HN 1.166 nan 8.290 nan 0.000 0.427 114 G N 4.040 112.858 108.800 0.030 0.000 2.539 114 G HA2 0.303 4.263 3.960 -0.000 0.000 0.258 114 G HA3 0.303 4.263 3.960 -0.000 0.000 0.258 114 G C -0.552 174.333 174.900 -0.025 0.000 1.202 114 G CA -0.566 44.541 45.100 0.012 0.000 0.851 114 G HN 0.749 nan 8.290 nan 0.000 0.556 115 K N -0.177 120.203 120.400 -0.032 0.000 2.118 115 K HA 0.124 4.444 4.320 -0.000 0.000 0.240 115 K C 0.523 177.190 176.600 0.112 0.000 1.035 115 K CA -0.354 55.910 56.287 -0.040 0.000 0.899 115 K CB 0.744 33.219 32.500 -0.042 0.000 1.085 115 K HN 0.665 nan 8.250 nan 0.000 0.498 116 E N -0.050 120.266 120.200 0.193 0.000 2.465 116 E HA -0.082 4.267 4.350 -0.000 0.000 0.260 116 E C 0.576 177.196 176.600 0.033 0.000 0.980 116 E CA 0.948 57.464 56.400 0.194 0.000 0.927 116 E CB 0.004 29.807 29.700 0.171 0.000 0.934 116 E HN 0.716 nan 8.360 nan 0.000 0.459 117 G N 2.846 111.627 108.800 -0.031 0.000 2.253 117 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.251 117 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.251 117 G C 0.275 175.003 174.900 -0.287 0.000 0.998 117 G CA 0.113 45.129 45.100 -0.140 0.000 0.621 117 G HN 0.568 nan 8.290 nan 0.000 0.524 118 V N 3.926 123.744 119.914 -0.161 0.000 2.529 118 V HA 0.235 4.355 4.120 -0.000 0.000 0.292 118 V C 1.055 177.038 176.094 -0.185 0.000 1.028 118 V CA -0.472 61.734 62.300 -0.157 0.000 1.074 118 V CB 0.571 32.372 31.823 -0.036 0.000 0.958 118 V HN 0.361 nan 8.190 nan 0.000 0.481 119 H N 3.759 122.844 119.070 0.025 0.000 2.707 119 H HA 0.112 4.668 4.556 -0.000 0.000 0.359 119 H C 1.365 176.704 175.328 0.018 0.000 1.113 119 H CA 0.513 56.572 56.048 0.019 0.000 1.422 119 H CB 1.101 30.870 29.762 0.011 0.000 1.443 119 H HN 0.760 nan 8.280 nan 0.000 0.591 120 G N 2.058 110.948 108.800 0.150 0.000 2.442 120 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.219 120 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.219 120 G C 1.778 176.716 174.900 0.065 0.000 1.141 120 G CA 0.730 45.878 45.100 0.081 0.000 0.763 120 G HN 0.697 nan 8.290 nan 0.000 0.554 121 G N 0.302 109.144 108.800 0.069 0.000 2.440 121 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.218 121 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.218 121 G C 1.853 176.778 174.900 0.043 0.000 1.154 121 G CA 1.806 46.926 45.100 0.033 0.000 0.767 121 G HN 0.397 nan 8.290 nan 0.000 0.552 122 T N 1.421 116.019 114.554 0.073 0.000 2.708 122 T HA -0.060 4.290 4.350 -0.000 0.000 0.266 122 T C 2.424 177.158 174.700 0.056 0.000 1.037 122 T CA 1.140 63.279 62.100 0.066 0.000 1.146 122 T CB -0.225 68.691 68.868 0.079 0.000 0.865 122 T HN 0.185 nan 8.240 nan 0.000 0.435 123 L N 1.279 122.535 121.223 0.056 0.000 2.109 123 L HA -0.053 4.286 4.340 -0.000 0.000 0.207 123 L C 2.773 179.670 176.870 0.045 0.000 1.086 123 L CA 0.920 55.790 54.840 0.050 0.000 0.760 123 L CB -0.699 41.389 42.059 0.048 0.000 0.910 123 L HN 0.326 nan 8.230 nan 0.000 0.437 124 N N 0.674 119.395 118.700 0.035 0.000 2.043 124 N HA -0.206 4.534 4.740 -0.000 0.000 0.193 124 N C 1.756 177.303 175.510 0.062 0.000 1.037 124 N CA 1.429 54.494 53.050 0.025 0.000 0.851 124 N CB 0.170 38.654 38.487 -0.006 0.000 1.027 124 N HN 0.196 nan 8.380 nan 0.000 0.422 125 K N 1.455 121.890 120.400 0.059 0.000 2.155 125 K HA -0.081 4.239 4.320 -0.000 0.000 0.203 125 K C 1.957 178.646 176.600 0.149 0.000 1.052 125 K CA 0.542 56.897 56.287 0.113 0.000 0.948 125 K CB -0.331 32.208 32.500 0.066 0.000 0.728 125 K HN 0.361 nan 8.250 nan 0.000 0.448 126 K N 1.087 121.544 120.400 0.096 0.000 2.026 126 K HA -0.094 4.225 4.320 -0.000 0.000 0.208 126 K C 2.077 178.729 176.600 0.088 0.000 1.048 126 K CA 1.371 57.707 56.287 0.081 0.000 0.929 126 K CB -0.083 32.454 32.500 0.061 0.000 0.713 126 K HN 0.037 nan 8.250 nan 0.000 0.439 127 A N 0.412 123.281 122.820 0.082 0.000 1.902 127 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 127 A C 2.095 179.732 177.584 0.087 0.000 1.181 127 A CA 1.460 53.533 52.037 0.060 0.000 0.623 127 A CB -0.965 18.049 19.000 0.023 0.000 0.818 127 A HN 0.609 nan 8.150 nan 0.000 0.443 128 Y N 0.849 121.147 120.300 -0.003 0.000 2.128 128 Y HA -0.214 4.335 4.550 -0.000 0.000 0.284 128 Y C 2.356 178.276 175.900 0.033 0.000 1.154 128 Y CA 2.233 60.334 58.100 0.002 0.000 1.149 128 Y CB -0.120 38.341 38.460 0.001 0.000 0.976 128 Y HN 0.326 nan 8.280 nan 0.000 0.505 129 E N 0.002 120.238 120.200 0.060 0.000 2.077 129 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 129 E C 2.187 178.795 176.600 0.013 0.000 0.989 129 E CA 1.344 57.737 56.400 -0.011 0.000 0.800 129 E CB -0.649 29.098 29.700 0.078 0.000 0.746 129 E HN 0.482 nan 8.360 nan 0.000 0.452 130 L N 0.642 121.904 121.223 0.065 0.000 2.156 130 L HA 0.019 4.359 4.340 -0.000 0.000 0.208 130 L C 2.142 179.100 176.870 0.147 0.000 1.095 130 L CA 1.620 56.555 54.840 0.158 0.000 0.770 130 L CB -0.599 41.564 42.059 0.174 0.000 0.914 130 L HN 0.014 nan 8.230 nan 0.000 0.439 131 A N -0.883 121.950 122.820 0.021 0.000 1.902 131 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 131 A C 2.169 179.713 177.584 -0.066 0.000 1.181 131 A CA 1.775 53.792 52.037 -0.032 0.000 0.623 131 A CB -0.788 18.165 19.000 -0.079 0.000 0.818 131 A HN 0.393 nan 8.150 nan 0.000 0.443 132 L N -1.883 119.245 121.223 -0.158 0.000 2.093 132 L HA -0.101 4.239 4.340 -0.000 0.000 0.208 132 L C 2.337 179.186 176.870 -0.034 0.000 1.085 132 L CA 1.805 56.539 54.840 -0.176 0.000 0.755 132 L CB -0.835 41.011 42.059 -0.356 0.000 0.904 132 L HN 0.604 nan 8.230 nan 0.000 0.435 133 Y N -0.623 119.645 120.300 -0.052 0.000 2.200 133 Y HA -0.210 4.339 4.550 -0.000 0.000 0.290 133 Y C 2.207 178.142 175.900 0.060 0.000 1.137 133 Y CA 1.559 59.672 58.100 0.020 0.000 1.163 133 Y CB -0.236 38.262 38.460 0.064 0.000 0.988 133 Y HN 0.087 nan 8.280 nan 0.000 0.518 134 L N -0.167 121.033 121.223 -0.038 0.000 2.083 134 L HA -0.218 4.122 4.340 -0.000 0.000 0.209 134 L C 2.618 179.420 176.870 -0.113 0.000 1.083 134 L CA 1.449 56.240 54.840 -0.083 0.000 0.752 134 L CB -0.509 41.584 42.059 0.057 0.000 0.899 134 L HN 0.150 nan 8.230 nan 0.000 0.433 135 R N -0.061 120.390 120.500 -0.081 0.000 2.096 135 R HA -0.174 4.166 4.340 -0.000 0.000 0.235 135 R C 2.733 178.984 176.300 -0.081 0.000 1.127 135 R CA 1.593 57.656 56.100 -0.061 0.000 0.968 135 R CB -0.473 29.798 30.300 -0.048 0.000 0.861 135 R HN 0.360 nan 8.270 nan 0.000 0.440 136 R N 0.588 121.012 120.500 -0.126 0.000 2.159 136 R HA -0.082 4.258 4.340 -0.000 0.000 0.237 136 R C 2.041 178.264 176.300 -0.127 0.000 1.131 136 R CA 2.107 58.138 56.100 -0.115 0.000 0.982 136 R CB -1.011 29.213 30.300 -0.128 0.000 0.868 136 R HN 0.262 nan 8.270 nan 0.000 0.453 137 S N -1.170 114.423 115.700 -0.180 0.000 2.456 137 S HA 0.361 4.831 4.470 -0.000 0.000 0.224 137 S C 0.687 175.252 174.600 -0.057 0.000 1.035 137 S CA 0.514 58.634 58.200 -0.133 0.000 0.940 137 S CB 0.225 63.313 63.200 -0.186 0.000 0.799 137 S HN 1.052 nan 8.310 nan 0.000 0.508 138 D N 0.000 120.376 120.400 -0.040 0.000 6.856 138 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 138 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 138 D CB 0.000 40.817 40.800 0.028 0.000 0.688 138 D HN 0.000 nan 8.370 nan 0.000 0.683