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 2c94_1_C DATA FIRST_RESID 15 DATA SEQUENCE ASGVRLAIVA SSWHGKICDA LLDGARKVAA GCGLDDPTVV RVLGAIEIPV DATA SEQUENCE VAQELARNHD AVVALGVVIR GQTPHFDYVC DAVTQGLTRV SLDSSTPIAN DATA SEQUENCE GVLTTNTEEQ ALDRAGLPTS AEDKGAQATV AALATALTLR ELRAHS 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 15 A HA 0.000 nan 4.320 nan 0.000 0.244 15 A C 0.000 177.585 177.584 0.001 0.000 1.274 15 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 15 A CB 0.000 19.001 19.000 0.001 0.000 0.831 16 S N -0.180 115.520 115.700 -0.000 0.000 2.469 16 S HA 0.069 4.539 4.470 -0.000 0.000 0.238 16 S C 1.572 176.174 174.600 0.003 0.000 0.998 16 S CA 1.669 59.870 58.200 0.002 0.000 0.957 16 S CB -0.444 62.756 63.200 0.000 0.000 0.764 16 S HN 1.259 nan 8.310 nan 0.000 0.514 17 G N 0.604 109.404 108.800 -0.000 0.000 3.088 17 G HA2 0.302 4.262 3.960 -0.000 0.000 0.217 17 G HA3 0.302 4.262 3.960 -0.000 0.000 0.217 17 G C 0.225 175.128 174.900 0.004 0.000 1.159 17 G CA 0.224 45.323 45.100 -0.001 0.000 0.760 17 G HN 0.534 nan 8.290 nan 0.000 0.550 18 V N 0.973 120.893 119.914 0.011 0.000 2.555 18 V HA 0.446 4.566 4.120 -0.000 0.000 0.286 18 V C -0.121 175.996 176.094 0.038 0.000 1.044 18 V CA -0.941 61.372 62.300 0.021 0.000 1.026 18 V CB 0.454 32.290 31.823 0.021 0.000 0.981 18 V HN 0.316 nan 8.190 nan 0.000 0.480 19 R N 5.919 126.450 120.500 0.051 0.000 2.220 19 R HA 0.494 4.834 4.340 -0.000 0.000 0.340 19 R C -0.711 175.704 176.300 0.191 0.000 1.076 19 R CA -0.409 55.749 56.100 0.098 0.000 0.920 19 R CB 0.938 31.250 30.300 0.020 0.000 1.062 19 R HN 0.702 nan 8.270 nan 0.000 0.469 20 L N 2.401 123.730 121.223 0.177 0.000 2.317 20 L HA 0.662 5.001 4.340 -0.000 0.000 0.281 20 L C -0.769 176.089 176.870 -0.021 0.000 1.024 20 L CA -0.270 54.622 54.840 0.086 0.000 0.810 20 L CB 1.682 43.761 42.059 0.034 0.000 1.240 20 L HN 0.704 nan 8.230 nan 0.000 0.427 21 A N 5.900 128.575 122.820 -0.241 0.000 2.355 21 A HA 0.847 5.166 4.320 -0.000 0.000 0.324 21 A C -0.976 176.493 177.584 -0.192 0.000 1.117 21 A CA -0.530 51.251 52.037 -0.426 0.000 0.785 21 A CB 0.849 19.330 19.000 -0.865 0.000 1.254 21 A HN 0.667 nan 8.150 nan 0.000 0.453 22 I N 1.683 122.170 120.570 -0.140 0.000 2.436 22 I HA 0.470 4.640 4.170 -0.000 0.000 0.289 22 I C -0.674 175.405 176.117 -0.063 0.000 1.010 22 I CA -0.918 60.336 61.300 -0.076 0.000 1.098 22 I CB 1.991 39.965 38.000 -0.042 0.000 1.266 22 I HN 0.377 nan 8.210 nan 0.000 0.434 23 V N 6.194 126.081 119.914 -0.046 0.000 2.409 23 V HA 0.878 4.998 4.120 -0.000 0.000 0.291 23 V C -0.488 175.602 176.094 -0.006 0.000 1.020 23 V CA -0.102 62.182 62.300 -0.026 0.000 0.848 23 V CB 1.418 33.225 31.823 -0.027 0.000 0.990 23 V HN 0.829 nan 8.190 nan 0.000 0.430 24 A N 5.192 128.016 122.820 0.007 0.000 2.343 24 A HA 0.826 5.146 4.320 -0.000 0.000 0.308 24 A C 0.071 177.681 177.584 0.042 0.000 1.092 24 A CA -0.149 51.903 52.037 0.024 0.000 0.751 24 A CB 1.527 20.541 19.000 0.025 0.000 1.203 24 A HN 1.377 nan 8.150 nan 0.000 0.452 25 S N 1.538 117.274 115.700 0.060 0.000 2.600 25 S HA 0.390 4.860 4.470 -0.000 0.000 0.265 25 S C 0.691 175.365 174.600 0.122 0.000 1.325 25 S CA 0.164 58.421 58.200 0.095 0.000 1.002 25 S CB 1.213 64.475 63.200 0.104 0.000 0.921 25 S HN 0.648 nan 8.310 nan 0.000 0.554 26 S N -1.033 114.759 115.700 0.153 0.000 2.512 26 S HA 0.160 4.630 4.470 -0.000 0.000 0.216 26 S C -0.308 174.359 174.600 0.111 0.000 1.006 26 S CA -0.542 57.723 58.200 0.108 0.000 0.915 26 S CB -0.212 63.023 63.200 0.059 0.000 0.824 26 S HN 0.723 nan 8.310 nan 0.000 0.497 27 W N 4.628 125.916 121.300 -0.020 0.000 2.397 27 W HA 0.163 4.823 4.660 -0.000 0.000 0.327 27 W C 0.289 176.770 176.519 -0.063 0.000 1.421 27 W CA 0.938 58.219 57.345 -0.107 0.000 1.288 27 W CB -0.264 29.144 29.460 -0.087 0.000 1.312 27 W HN 0.383 nan 8.180 nan 0.000 0.559 28 H N 2.164 121.296 119.070 0.103 0.000 2.935 28 H HA -0.150 4.406 4.556 -0.000 0.000 0.341 28 H C 1.170 176.527 175.328 0.048 0.000 1.161 28 H CA 0.622 56.715 56.048 0.074 0.000 1.135 28 H CB -1.386 28.457 29.762 0.136 0.000 1.605 28 H HN 0.810 nan 8.280 nan 0.000 0.409 29 G N 1.592 110.430 108.800 0.063 0.000 2.421 29 G HA2 -0.297 3.662 3.960 -0.000 0.000 0.216 29 G HA3 -0.297 3.662 3.960 -0.000 0.000 0.216 29 G C 1.587 176.518 174.900 0.052 0.000 1.171 29 G CA 1.018 46.142 45.100 0.040 0.000 0.775 29 G HN 0.527 nan 8.290 nan 0.000 0.543 30 K N 0.267 120.697 120.400 0.051 0.000 2.002 30 K HA -0.036 4.284 4.320 -0.000 0.000 0.209 30 K C 2.487 179.116 176.600 0.049 0.000 1.048 30 K CA 1.342 57.654 56.287 0.042 0.000 0.930 30 K CB -0.315 32.206 32.500 0.035 0.000 0.714 30 K HN 0.377 nan 8.250 nan 0.000 0.438 31 I N 0.906 121.518 120.570 0.070 0.000 2.286 31 I HA -0.317 3.853 4.170 -0.000 0.000 0.248 31 I C 2.515 178.672 176.117 0.066 0.000 1.115 31 I CA 0.753 62.090 61.300 0.061 0.000 1.392 31 I CB -0.380 37.655 38.000 0.059 0.000 1.065 31 I HN 0.331 nan 8.210 nan 0.000 0.418 32 C N 0.795 120.148 119.300 0.088 0.000 2.425 32 C HA -0.153 4.307 4.460 -0.000 0.000 0.277 32 C C 2.456 177.476 174.990 0.050 0.000 1.280 32 C CA 0.840 59.905 59.018 0.078 0.000 1.744 32 C CB -0.967 26.831 27.740 0.096 0.000 1.989 32 C HN 0.519 nan 8.230 nan 0.000 0.491 33 D N 0.900 121.325 120.400 0.042 0.000 2.144 33 D HA -0.062 4.578 4.640 -0.000 0.000 0.200 33 D C 2.286 178.600 176.300 0.024 0.000 0.978 33 D CA 1.578 55.596 54.000 0.028 0.000 0.833 33 D CB -0.493 40.321 40.800 0.023 0.000 0.961 33 D HN 0.494 nan 8.370 nan 0.000 0.470 34 A N 0.801 123.636 122.820 0.026 0.000 1.877 34 A HA -0.132 4.188 4.320 -0.000 0.000 0.216 34 A C 2.399 179.995 177.584 0.019 0.000 1.186 34 A CA 0.932 52.981 52.037 0.020 0.000 0.620 34 A CB -0.830 18.182 19.000 0.020 0.000 0.822 34 A HN 0.201 nan 8.150 nan 0.000 0.443 35 L N -1.154 120.084 121.223 0.024 0.000 2.012 35 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 35 L C 2.562 179.441 176.870 0.016 0.000 1.073 35 L CA 1.212 56.065 54.840 0.021 0.000 0.748 35 L CB -0.580 41.495 42.059 0.026 0.000 0.891 35 L HN 0.423 nan 8.230 nan 0.000 0.431 36 L N 0.320 121.553 121.223 0.018 0.000 2.083 36 L HA -0.245 4.095 4.340 -0.000 0.000 0.209 36 L C 2.011 178.886 176.870 0.010 0.000 1.083 36 L CA 1.986 56.834 54.840 0.013 0.000 0.752 36 L CB -0.698 41.370 42.059 0.015 0.000 0.899 36 L HN 0.240 nan 8.230 nan 0.000 0.433 37 D N -1.255 119.152 120.400 0.011 0.000 2.117 37 D HA -0.132 4.508 4.640 -0.000 0.000 0.197 37 D C 2.183 178.487 176.300 0.008 0.000 0.987 37 D CA 1.342 55.347 54.000 0.009 0.000 0.829 37 D CB -0.319 40.486 40.800 0.009 0.000 0.961 37 D HN 0.388 nan 8.370 nan 0.000 0.460 38 G N 0.021 108.826 108.800 0.008 0.000 2.418 38 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.217 38 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.217 38 G C 1.686 176.589 174.900 0.006 0.000 1.158 38 G CA 1.081 46.185 45.100 0.007 0.000 0.771 38 G HN 0.420 nan 8.290 nan 0.000 0.545 39 A N 0.868 123.691 122.820 0.005 0.000 1.858 39 A HA -0.004 4.316 4.320 -0.000 0.000 0.216 39 A C 2.439 180.025 177.584 0.003 0.000 1.190 39 A CA 1.644 53.682 52.037 0.003 0.000 0.617 39 A CB -0.424 18.576 19.000 0.001 0.000 0.827 39 A HN 0.338 nan 8.150 nan 0.000 0.443 40 R N -0.377 120.125 120.500 0.004 0.000 2.096 40 R HA -0.105 4.235 4.340 -0.000 0.000 0.235 40 R C 2.236 178.538 176.300 0.005 0.000 1.127 40 R CA 1.622 57.724 56.100 0.004 0.000 0.968 40 R CB -0.251 30.052 30.300 0.005 0.000 0.861 40 R HN 0.510 nan 8.270 nan 0.000 0.440 41 K N 0.084 120.487 120.400 0.005 0.000 2.057 41 K HA -0.100 4.220 4.320 -0.000 0.000 0.207 41 K C 2.059 178.661 176.600 0.004 0.000 1.049 41 K CA 1.314 57.604 56.287 0.005 0.000 0.931 41 K CB -0.076 32.427 32.500 0.005 0.000 0.714 41 K HN -0.015 nan 8.250 nan 0.000 0.440 42 V N 1.322 121.239 119.914 0.004 0.000 2.295 42 V HA -0.277 3.843 4.120 -0.000 0.000 0.246 42 V C 2.333 178.429 176.094 0.004 0.000 1.049 42 V CA 2.090 64.392 62.300 0.004 0.000 1.024 42 V CB -0.702 31.123 31.823 0.003 0.000 0.648 42 V HN 0.379 nan 8.190 nan 0.000 0.447 43 A N 0.023 122.846 122.820 0.005 0.000 1.883 43 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 43 A C 2.429 180.017 177.584 0.007 0.000 1.186 43 A CA 2.297 54.338 52.037 0.007 0.000 0.624 43 A CB -0.879 18.125 19.000 0.007 0.000 0.822 43 A HN 0.588 nan 8.150 nan 0.000 0.444 44 A N -0.619 122.204 122.820 0.006 0.000 1.902 44 A HA 0.124 4.444 4.320 -0.000 0.000 0.217 44 A C 2.395 179.982 177.584 0.005 0.000 1.181 44 A CA 1.892 53.933 52.037 0.006 0.000 0.623 44 A CB -1.352 17.652 19.000 0.006 0.000 0.818 44 A HN 0.787 nan 8.150 nan 0.000 0.443 45 G N -1.432 107.371 108.800 0.004 0.000 2.443 45 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.219 45 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.219 45 G C 1.194 176.096 174.900 0.003 0.000 1.131 45 G CA 1.295 46.397 45.100 0.004 0.000 0.775 45 G HN 0.530 nan 8.290 nan 0.000 0.547 46 C N 0.575 119.877 119.300 0.004 0.000 2.673 46 C HA 0.522 4.982 4.460 -0.000 0.000 0.274 46 C C 1.986 176.978 174.990 0.004 0.000 1.276 46 C CA -0.239 58.781 59.018 0.004 0.000 1.701 46 C CB -0.962 26.781 27.740 0.004 0.000 1.836 46 C HN 0.763 nan 8.230 nan 0.000 0.596 47 G N 1.178 109.981 108.800 0.004 0.000 2.176 47 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.252 47 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.252 47 G C -0.024 174.880 174.900 0.006 0.000 1.024 47 G CA -0.254 44.849 45.100 0.004 0.000 0.755 47 G HN 0.553 nan 8.290 nan 0.000 0.507 48 L N 0.701 121.930 121.223 0.009 0.000 2.397 48 L HA 0.251 4.591 4.340 -0.000 0.000 0.271 48 L C 0.309 177.188 176.870 0.015 0.000 1.148 48 L CA -0.629 54.219 54.840 0.013 0.000 0.825 48 L CB 0.429 42.498 42.059 0.016 0.000 1.117 48 L HN 0.120 nan 8.230 nan 0.000 0.456 49 D N 2.287 122.698 120.400 0.017 0.000 2.425 49 D HA -0.047 4.593 4.640 -0.000 0.000 0.247 49 D C 0.041 176.357 176.300 0.026 0.000 1.147 49 D CA -0.063 53.949 54.000 0.019 0.000 0.879 49 D CB 0.666 41.476 40.800 0.017 0.000 1.179 49 D HN 0.399 nan 8.370 nan 0.000 0.456 50 D N 2.771 123.185 120.400 0.023 0.000 3.434 50 D HA -0.073 4.567 4.640 -0.000 0.000 0.215 50 D C -1.916 174.406 176.300 0.036 0.000 1.157 50 D CA -0.352 53.663 54.000 0.024 0.000 0.785 50 D CB 0.410 41.222 40.800 0.021 0.000 1.164 50 D HN 0.143 nan 8.370 nan 0.000 0.580 51 P HA 0.036 nan 4.420 nan 0.000 0.269 51 P C -0.491 176.825 177.300 0.025 0.000 1.215 51 P CA -0.344 62.774 63.100 0.031 0.000 0.780 51 P CB 0.417 32.121 31.700 0.006 0.000 0.898 52 T N 1.629 116.198 114.554 0.024 0.000 2.769 52 T HA 0.231 4.581 4.350 -0.000 0.000 0.293 52 T C 0.221 174.886 174.700 -0.059 0.000 0.931 52 T CA -0.080 62.023 62.100 0.005 0.000 1.139 52 T CB -0.090 68.800 68.868 0.037 0.000 0.881 52 T HN 0.102 nan 8.240 nan 0.000 0.532 53 V N 5.116 125.017 119.914 -0.023 0.000 2.409 53 V HA 0.487 4.607 4.120 -0.000 0.000 0.291 53 V C -0.124 175.961 176.094 -0.015 0.000 1.020 53 V CA -0.711 61.574 62.300 -0.025 0.000 0.848 53 V CB 1.741 33.558 31.823 -0.009 0.000 0.990 53 V HN 0.658 nan 8.190 nan 0.000 0.430 54 V N 5.675 125.577 119.914 -0.021 0.000 2.588 54 V HA 0.554 4.674 4.120 -0.000 0.000 0.304 54 V C -0.055 176.039 176.094 0.001 0.000 1.042 54 V CA -0.859 61.437 62.300 -0.008 0.000 0.877 54 V CB 2.137 33.952 31.823 -0.013 0.000 0.996 54 V HN 0.790 nan 8.190 nan 0.000 0.425 55 R N 2.406 122.912 120.500 0.010 0.000 2.474 55 R HA 0.808 5.148 4.340 -0.000 0.000 0.295 55 R C -0.733 175.583 176.300 0.027 0.000 0.980 55 R CA -0.481 55.631 56.100 0.020 0.000 0.934 55 R CB 2.119 32.432 30.300 0.022 0.000 1.101 55 R HN 0.681 nan 8.270 nan 0.000 0.469 56 V N 0.201 120.138 119.914 0.038 0.000 3.126 56 V HA 0.346 4.466 4.120 -0.000 0.000 0.314 56 V C 0.635 176.777 176.094 0.081 0.000 1.138 56 V CA -0.954 61.374 62.300 0.048 0.000 1.034 56 V CB 1.589 33.434 31.823 0.037 0.000 1.075 56 V HN 0.657 nan 8.190 nan 0.000 0.442 57 L N 1.818 123.101 121.223 0.100 0.000 1.988 57 L HA 0.536 4.876 4.340 -0.000 0.000 0.207 57 L C 1.135 178.186 176.870 0.301 0.000 1.071 57 L CA 2.509 57.453 54.840 0.173 0.000 0.744 57 L CB -0.491 41.667 42.059 0.166 0.000 0.893 57 L HN 1.089 nan 8.230 nan 0.000 0.433 58 G N -3.691 105.216 108.800 0.179 0.000 2.630 58 G HA2 0.483 4.443 3.960 -0.000 0.000 0.296 58 G HA3 0.483 4.443 3.960 -0.000 0.000 0.296 58 G C 0.355 175.237 174.900 -0.030 0.000 1.285 58 G CA -0.097 45.025 45.100 0.037 0.000 0.958 58 G HN 0.313 nan 8.290 nan 0.000 0.479 59 A N -0.191 122.572 122.820 -0.095 0.000 1.978 59 A HA -0.038 4.282 4.320 -0.000 0.000 0.220 59 A C 2.222 179.758 177.584 -0.080 0.000 1.170 59 A CA 1.394 53.386 52.037 -0.074 0.000 0.636 59 A CB -0.504 18.436 19.000 -0.100 0.000 0.810 59 A HN 0.579 nan 8.150 nan 0.000 0.448 60 I N -0.671 119.836 120.570 -0.105 0.000 2.454 60 I HA -0.214 3.956 4.170 -0.000 0.000 0.254 60 I C 2.042 178.133 176.117 -0.044 0.000 1.156 60 I CA 1.282 62.534 61.300 -0.081 0.000 1.433 60 I CB -0.208 37.740 38.000 -0.086 0.000 1.082 60 I HN 0.272 nan 8.210 nan 0.000 0.432 61 E N 0.563 120.747 120.200 -0.028 0.000 2.358 61 E HA -0.053 4.297 4.350 -0.000 0.000 0.195 61 E C 2.017 178.613 176.600 -0.007 0.000 1.010 61 E CA 0.532 56.928 56.400 -0.007 0.000 0.856 61 E CB -0.096 29.611 29.700 0.012 0.000 0.795 61 E HN 0.461 nan 8.360 nan 0.000 0.504 62 I N 1.038 121.599 120.570 -0.014 0.000 2.127 62 I HA -0.216 3.953 4.170 -0.000 0.000 0.241 62 I C -0.769 175.340 176.117 -0.014 0.000 1.075 62 I CA 1.156 62.449 61.300 -0.012 0.000 1.334 62 I CB -1.251 36.739 38.000 -0.017 0.000 1.040 62 I HN 0.110 nan 8.210 nan 0.000 0.405 63 P HA -0.185 nan 4.420 nan 0.000 0.215 63 P C 2.008 179.302 177.300 -0.010 0.000 1.157 63 P CA 1.244 64.334 63.100 -0.017 0.000 0.874 63 P CB 0.001 31.688 31.700 -0.021 0.000 0.790 64 V N -0.537 119.372 119.914 -0.008 0.000 2.407 64 V HA -0.175 3.945 4.120 -0.000 0.000 0.248 64 V C 2.107 178.202 176.094 0.002 0.000 1.055 64 V CA 1.776 64.074 62.300 -0.002 0.000 1.049 64 V CB -0.769 31.054 31.823 -0.001 0.000 0.662 64 V HN -0.093 nan 8.190 nan 0.000 0.455 65 V N 0.268 120.182 119.914 0.000 0.000 2.379 65 V HA -0.093 4.027 4.120 -0.000 0.000 0.245 65 V C 2.767 178.859 176.094 -0.002 0.000 1.044 65 V CA 1.700 64.001 62.300 0.002 0.000 1.036 65 V CB -1.039 30.784 31.823 0.001 0.000 0.664 65 V HN 0.605 nan 8.190 nan 0.000 0.453 66 A N -0.538 122.277 122.820 -0.008 0.000 1.940 66 A HA -0.321 3.999 4.320 -0.000 0.000 0.219 66 A C 2.254 179.840 177.584 0.003 0.000 1.176 66 A CA 2.181 54.212 52.037 -0.011 0.000 0.631 66 A CB -0.565 18.427 19.000 -0.014 0.000 0.814 66 A HN 0.601 nan 8.150 nan 0.000 0.446 67 Q N -0.737 119.067 119.800 0.005 0.000 2.061 67 Q HA -0.286 4.054 4.340 -0.000 0.000 0.204 67 Q C 2.055 178.068 176.000 0.022 0.000 0.984 67 Q CA 2.120 57.930 55.803 0.012 0.000 0.846 67 Q CB -0.167 28.576 28.738 0.007 0.000 0.902 67 Q HN 0.642 nan 8.270 nan 0.000 0.421 68 E N 0.374 120.588 120.200 0.023 0.000 2.051 68 E HA -0.148 4.202 4.350 -0.000 0.000 0.192 68 E C 1.979 178.616 176.600 0.062 0.000 0.991 68 E CA 1.251 57.672 56.400 0.035 0.000 0.799 68 E CB -0.337 29.380 29.700 0.029 0.000 0.748 68 E HN 0.459 nan 8.360 nan 0.000 0.449 69 L N -0.178 121.079 121.223 0.057 0.000 2.083 69 L HA -0.120 4.220 4.340 -0.000 0.000 0.209 69 L C 2.454 179.435 176.870 0.185 0.000 1.083 69 L CA 1.063 55.964 54.840 0.101 0.000 0.752 69 L CB -0.564 41.466 42.059 -0.048 0.000 0.899 69 L HN 0.191 nan 8.230 nan 0.000 0.433 70 A N 0.211 123.086 122.820 0.092 0.000 2.019 70 A HA -0.192 4.128 4.320 -0.000 0.000 0.219 70 A C 2.310 179.943 177.584 0.082 0.000 1.164 70 A CA 1.256 53.345 52.037 0.086 0.000 0.644 70 A CB -0.477 18.549 19.000 0.044 0.000 0.805 70 A HN 0.376 nan 8.150 nan 0.000 0.449 71 R N -1.113 119.430 120.500 0.071 0.000 2.193 71 R HA -0.068 4.272 4.340 -0.000 0.000 0.229 71 R C 1.023 177.335 176.300 0.019 0.000 1.110 71 R CA 1.318 57.443 56.100 0.040 0.000 0.988 71 R CB -0.162 30.157 30.300 0.031 0.000 0.871 71 R HN 0.481 nan 8.270 nan 0.000 0.458 72 N N -0.559 118.161 118.700 0.033 0.000 2.160 72 N HA 0.057 4.797 4.740 -0.000 0.000 0.226 72 N C -1.225 174.051 175.510 -0.389 0.000 1.256 72 N CA 0.010 52.975 53.050 -0.142 0.000 0.890 72 N CB 0.593 38.977 38.487 -0.171 0.000 1.116 72 N HN 0.129 nan 8.380 nan 0.000 0.517 73 H N -1.466 117.606 119.070 0.004 0.000 2.928 73 H HA 0.342 4.898 4.556 -0.000 0.000 0.371 73 H C -0.153 175.178 175.328 0.003 0.000 1.186 73 H CA -0.728 55.322 56.048 0.003 0.000 1.134 73 H CB 1.440 31.204 29.762 0.003 0.000 1.824 73 H HN -0.118 nan 8.280 nan 0.000 0.554 74 D N 0.415 120.888 120.400 0.122 0.000 2.323 74 D HA 0.250 4.890 4.640 -0.000 0.000 0.209 74 D C 0.121 176.459 176.300 0.063 0.000 0.973 74 D CA 0.808 54.848 54.000 0.067 0.000 0.874 74 D CB 0.565 41.392 40.800 0.045 0.000 0.930 74 D HN 0.514 nan 8.370 nan 0.000 0.521 75 A N -0.186 122.682 122.820 0.080 0.000 2.599 75 A HA 0.526 4.846 4.320 -0.000 0.000 0.294 75 A C -1.512 176.081 177.584 0.016 0.000 1.055 75 A CA -0.603 51.459 52.037 0.041 0.000 0.683 75 A CB 1.473 20.489 19.000 0.026 0.000 1.278 75 A HN -0.112 nan 8.150 nan 0.000 0.412 76 V N 1.135 121.044 119.914 -0.008 0.000 2.638 76 V HA 0.563 4.682 4.120 -0.000 0.000 0.306 76 V C -0.524 175.552 176.094 -0.031 0.000 1.052 76 V CA -0.654 61.620 62.300 -0.043 0.000 0.885 76 V CB 1.784 33.582 31.823 -0.042 0.000 0.999 76 V HN 0.789 nan 8.190 nan 0.000 0.424 77 V N 3.740 123.630 119.914 -0.039 0.000 2.370 77 V HA 0.716 4.836 4.120 -0.000 0.000 0.279 77 V C 0.513 176.592 176.094 -0.025 0.000 1.029 77 V CA -0.439 61.847 62.300 -0.024 0.000 0.870 77 V CB 1.578 33.389 31.823 -0.019 0.000 0.984 77 V HN 1.000 nan 8.190 nan 0.000 0.451 78 A N 6.984 129.794 122.820 -0.017 0.000 2.260 78 A HA 0.824 5.144 4.320 -0.000 0.000 0.308 78 A C -0.662 176.919 177.584 -0.005 0.000 1.254 78 A CA -0.361 51.668 52.037 -0.014 0.000 0.874 78 A CB 0.270 19.260 19.000 -0.016 0.000 1.153 78 A HN 0.806 nan 8.150 nan 0.000 0.527 79 L N 2.490 123.715 121.223 0.003 0.000 2.365 79 L HA 0.863 5.203 4.340 -0.000 0.000 0.273 79 L C 0.510 177.398 176.870 0.031 0.000 1.000 79 L CA -0.396 54.453 54.840 0.015 0.000 0.819 79 L CB 2.418 44.487 42.059 0.017 0.000 1.284 79 L HN 0.943 nan 8.230 nan 0.000 0.418 80 G N 1.417 110.242 108.800 0.043 0.000 2.356 80 G HA2 0.522 4.482 3.960 -0.000 0.000 0.294 80 G HA3 0.522 4.482 3.960 -0.000 0.000 0.294 80 G C -2.136 172.817 174.900 0.088 0.000 1.423 80 G CA -0.462 44.681 45.100 0.072 0.000 0.806 80 G HN 0.272 nan 8.290 nan 0.000 0.527 81 V N 0.174 120.177 119.914 0.149 0.000 2.524 81 V HA 0.578 4.698 4.120 -0.000 0.000 0.297 81 V C -0.476 175.759 176.094 0.235 0.000 1.035 81 V CA -0.673 61.724 62.300 0.163 0.000 0.867 81 V CB 1.457 33.386 31.823 0.177 0.000 1.004 81 V HN 0.766 nan 8.190 nan 0.000 0.426 82 V N 6.319 126.323 119.914 0.149 0.000 2.409 82 V HA 0.574 4.694 4.120 -0.000 0.000 0.291 82 V C -0.290 176.001 176.094 0.328 0.000 1.020 82 V CA -0.392 62.023 62.300 0.192 0.000 0.848 82 V CB 1.766 33.573 31.823 -0.028 0.000 0.990 82 V HN 0.716 nan 8.190 nan 0.000 0.430 83 I N 4.255 125.018 120.570 0.323 0.000 2.433 83 I HA 0.513 4.683 4.170 -0.000 0.000 0.292 83 I C 0.412 176.636 176.117 0.178 0.000 1.001 83 I CA -0.668 60.735 61.300 0.173 0.000 1.119 83 I CB 1.742 39.712 38.000 -0.049 0.000 1.289 83 I HN 0.595 nan 8.210 nan 0.000 0.438 84 R N 4.010 124.337 120.500 -0.287 0.000 2.570 84 R HA 0.358 4.698 4.340 -0.000 0.000 0.277 84 R C 0.202 176.429 176.300 -0.121 0.000 1.039 84 R CA 0.366 56.163 56.100 -0.505 0.000 1.065 84 R CB 0.652 30.343 30.300 -1.015 0.000 0.964 84 R HN 0.892 nan 8.270 nan 0.000 0.428 85 G N 1.381 110.181 108.800 -0.000 0.000 3.247 85 G HA2 0.019 3.979 3.960 -0.000 0.000 0.163 85 G HA3 0.019 3.979 3.960 -0.000 0.000 0.163 85 G C -0.130 174.785 174.900 0.024 0.000 1.206 85 G CA -0.253 44.874 45.100 0.045 0.000 0.918 85 G HN 0.558 nan 8.290 nan 0.000 0.625 86 Q N -0.505 119.326 119.800 0.052 0.000 2.402 86 Q HA 0.209 4.549 4.340 -0.000 0.000 0.206 86 Q C 1.333 177.367 176.000 0.057 0.000 0.919 86 Q CA 0.650 56.478 55.803 0.040 0.000 0.923 86 Q CB 0.162 28.924 28.738 0.039 0.000 1.048 86 Q HN 0.652 nan 8.270 nan 0.000 0.515 87 T N -3.592 111.017 114.554 0.091 0.000 2.952 87 T HA 0.453 4.803 4.350 -0.000 0.000 0.286 87 T C -2.016 172.778 174.700 0.157 0.000 1.024 87 T CA -1.965 60.206 62.100 0.118 0.000 1.029 87 T CB 1.161 70.107 68.868 0.129 0.000 1.094 87 T HN -0.164 nan 8.240 nan 0.000 0.515 88 P HA 0.050 nan 4.420 nan 0.000 0.236 88 P C 0.850 178.294 177.300 0.239 0.000 1.172 88 P CA 0.579 63.790 63.100 0.185 0.000 0.759 88 P CB -0.213 31.645 31.700 0.263 0.000 0.843 89 H N -1.276 117.908 119.070 0.190 0.000 2.387 89 H HA -0.138 4.418 4.556 -0.000 0.000 0.299 89 H C 1.666 177.066 175.328 0.120 0.000 1.090 89 H CA 1.264 57.425 56.048 0.188 0.000 1.332 89 H CB -0.758 29.074 29.762 0.116 0.000 1.386 89 H HN 0.065 nan 8.280 nan 0.000 0.516 90 F N 1.379 121.335 119.950 0.010 0.000 2.087 90 F HA -0.326 4.201 4.527 -0.000 0.000 0.299 90 F C 1.937 177.634 175.800 -0.172 0.000 1.100 90 F CA 2.180 60.136 58.000 -0.073 0.000 1.226 90 F CB -0.293 38.684 39.000 -0.037 0.000 0.983 90 F HN 0.197 nan 8.300 nan 0.000 0.479 91 D N -0.595 119.719 120.400 -0.144 0.000 2.123 91 D HA -0.228 4.412 4.640 -0.000 0.000 0.196 91 D C 2.097 178.059 176.300 -0.563 0.000 0.992 91 D CA 1.911 55.659 54.000 -0.420 0.000 0.833 91 D CB -0.713 39.755 40.800 -0.553 0.000 0.954 91 D HN 0.414 nan 8.370 nan 0.000 0.455 92 Y N 0.566 120.727 120.300 -0.230 0.000 2.337 92 Y HA -0.037 4.512 4.550 -0.000 0.000 0.293 92 Y C 2.513 178.218 175.900 -0.326 0.000 1.123 92 Y CA 0.010 57.956 58.100 -0.257 0.000 1.201 92 Y CB -0.668 37.648 38.460 -0.240 0.000 1.011 92 Y HN -0.185 nan 8.280 nan 0.000 0.545 93 V N -1.221 118.497 119.914 -0.328 0.000 2.295 93 V HA -0.342 3.778 4.120 -0.000 0.000 0.246 93 V C 2.297 178.209 176.094 -0.304 0.000 1.049 93 V CA 1.904 64.007 62.300 -0.328 0.000 1.024 93 V CB -0.949 30.654 31.823 -0.365 0.000 0.648 93 V HN 0.516 nan 8.190 nan 0.000 0.447 94 C N -0.148 118.897 119.300 -0.425 0.000 2.440 94 C HA -0.128 4.332 4.460 -0.000 0.000 0.278 94 C C 2.511 177.361 174.990 -0.233 0.000 1.295 94 C CA 0.632 59.423 59.018 -0.378 0.000 1.738 94 C CB -1.097 26.310 27.740 -0.554 0.000 1.987 94 C HN 0.595 nan 8.230 nan 0.000 0.492 95 D N 1.223 121.499 120.400 -0.206 0.000 2.104 95 D HA -0.111 4.529 4.640 -0.000 0.000 0.194 95 D C 2.321 178.573 176.300 -0.080 0.000 0.994 95 D CA 1.902 55.836 54.000 -0.111 0.000 0.830 95 D CB -0.589 40.180 40.800 -0.051 0.000 0.959 95 D HN 0.484 nan 8.370 nan 0.000 0.452 96 A N 0.502 123.272 122.820 -0.084 0.000 1.883 96 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 96 A C 2.561 180.101 177.584 -0.074 0.000 1.186 96 A CA 1.618 53.613 52.037 -0.070 0.000 0.624 96 A CB -0.842 18.112 19.000 -0.078 0.000 0.822 96 A HN 0.154 nan 8.150 nan 0.000 0.444 97 V N -0.280 119.575 119.914 -0.099 0.000 2.261 97 V HA -0.252 3.868 4.120 -0.000 0.000 0.246 97 V C 2.742 178.795 176.094 -0.068 0.000 1.047 97 V CA 2.535 64.784 62.300 -0.085 0.000 1.015 97 V CB -1.481 30.280 31.823 -0.104 0.000 0.642 97 V HN 0.608 nan 8.190 nan 0.000 0.446 98 T N -0.443 114.064 114.554 -0.077 0.000 2.635 98 T HA -0.308 4.042 4.350 -0.000 0.000 0.267 98 T C 1.963 176.638 174.700 -0.043 0.000 1.040 98 T CA 2.039 64.104 62.100 -0.059 0.000 1.156 98 T CB -0.323 68.506 68.868 -0.065 0.000 0.863 98 T HN 0.543 nan 8.240 nan 0.000 0.430 99 Q N 0.089 119.864 119.800 -0.041 0.000 2.050 99 Q HA -0.050 4.290 4.340 -0.000 0.000 0.202 99 Q C 2.759 178.744 176.000 -0.026 0.000 0.980 99 Q CA 1.449 57.234 55.803 -0.029 0.000 0.840 99 Q CB -0.523 28.200 28.738 -0.025 0.000 0.898 99 Q HN 0.613 nan 8.270 nan 0.000 0.424 100 G N 0.845 109.627 108.800 -0.031 0.000 2.433 100 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.216 100 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.216 100 G C 1.396 176.283 174.900 -0.022 0.000 1.186 100 G CA 0.534 45.619 45.100 -0.026 0.000 0.779 100 G HN 0.168 nan 8.290 nan 0.000 0.543 101 L N 0.449 121.656 121.223 -0.025 0.000 2.083 101 L HA -0.084 4.256 4.340 -0.000 0.000 0.209 101 L C 3.192 180.052 176.870 -0.016 0.000 1.083 101 L CA 1.540 56.367 54.840 -0.021 0.000 0.752 101 L CB -0.831 41.214 42.059 -0.025 0.000 0.899 101 L HN 0.208 nan 8.230 nan 0.000 0.433 102 T N -0.763 113.781 114.554 -0.018 0.000 2.708 102 T HA -0.233 4.117 4.350 -0.000 0.000 0.266 102 T C 1.971 176.665 174.700 -0.010 0.000 1.037 102 T CA 1.514 63.606 62.100 -0.013 0.000 1.146 102 T CB -0.216 68.643 68.868 -0.015 0.000 0.865 102 T HN 0.281 nan 8.240 nan 0.000 0.435 103 R N 0.743 121.237 120.500 -0.011 0.000 2.083 103 R HA -0.093 4.247 4.340 -0.000 0.000 0.237 103 R C 2.289 178.586 176.300 -0.005 0.000 1.137 103 R CA 1.383 57.479 56.100 -0.008 0.000 0.951 103 R CB -0.671 29.624 30.300 -0.009 0.000 0.851 103 R HN 0.217 nan 8.270 nan 0.000 0.434 104 V N 1.236 121.146 119.914 -0.006 0.000 2.343 104 V HA -0.277 3.843 4.120 -0.000 0.000 0.247 104 V C 2.535 178.629 176.094 0.001 0.000 1.051 104 V CA 2.079 64.378 62.300 -0.002 0.000 1.036 104 V CB -0.532 31.289 31.823 -0.003 0.000 0.654 104 V HN 0.674 nan 8.190 nan 0.000 0.451 105 S N 0.221 115.920 115.700 -0.001 0.000 2.370 105 S HA -0.189 4.281 4.470 -0.000 0.000 0.226 105 S C 1.959 176.561 174.600 0.003 0.000 1.033 105 S CA 1.815 60.016 58.200 0.002 0.000 1.011 105 S CB -0.641 62.559 63.200 -0.000 0.000 0.852 105 S HN 0.522 nan 8.310 nan 0.000 0.457 106 L N 1.065 122.289 121.223 0.001 0.000 2.095 106 L HA 0.000 4.340 4.340 -0.000 0.000 0.204 106 L C 2.475 179.347 176.870 0.003 0.000 1.080 106 L CA 1.228 56.069 54.840 0.002 0.000 0.759 106 L CB -0.723 41.336 42.059 -0.000 0.000 0.914 106 L HN 0.213 nan 8.230 nan 0.000 0.439 107 D N 0.162 120.564 120.400 0.002 0.000 2.123 107 D HA -0.174 4.466 4.640 -0.000 0.000 0.196 107 D C 2.259 178.563 176.300 0.006 0.000 0.992 107 D CA 1.905 55.907 54.000 0.003 0.000 0.833 107 D CB -0.041 40.760 40.800 0.003 0.000 0.954 107 D HN 0.315 nan 8.370 nan 0.000 0.455 108 S N -1.209 114.496 115.700 0.008 0.000 2.575 108 S HA 0.099 4.569 4.470 -0.000 0.000 0.215 108 S C 0.684 175.291 174.600 0.013 0.000 0.966 108 S CA 0.177 58.385 58.200 0.012 0.000 0.911 108 S CB 0.212 63.423 63.200 0.017 0.000 0.780 108 S HN -0.006 nan 8.310 nan 0.000 0.514 109 S N 0.985 116.691 115.700 0.010 0.000 3.549 109 S HA -0.126 4.344 4.470 -0.000 0.000 0.366 109 S C -0.093 174.516 174.600 0.015 0.000 1.012 109 S CA 1.008 59.214 58.200 0.011 0.000 1.141 109 S CB -2.228 60.978 63.200 0.010 0.000 0.910 109 S HN 0.777 nan 8.310 nan 0.000 0.471 110 T N 2.263 116.826 114.554 0.015 0.000 2.848 110 T HA 0.509 4.859 4.350 -0.000 0.000 0.285 110 T C -2.853 171.856 174.700 0.015 0.000 0.995 110 T CA -1.509 60.603 62.100 0.020 0.000 0.970 110 T CB 1.938 70.823 68.868 0.028 0.000 0.976 110 T HN -0.181 nan 8.240 nan 0.000 0.441 111 P HA 0.212 nan 4.420 nan 0.000 0.267 111 P C -0.757 176.546 177.300 0.006 0.000 1.209 111 P CA -0.304 62.802 63.100 0.009 0.000 0.763 111 P CB 0.211 31.917 31.700 0.010 0.000 0.816 112 I N 2.684 123.255 120.570 0.001 0.000 2.390 112 I HA 0.364 4.534 4.170 -0.000 0.000 0.283 112 I C 0.517 176.630 176.117 -0.007 0.000 1.016 112 I CA -1.282 60.015 61.300 -0.005 0.000 1.151 112 I CB 0.694 38.690 38.000 -0.007 0.000 1.293 112 I HN 0.270 nan 8.210 nan 0.000 0.458 113 A N 5.190 128.005 122.820 -0.007 0.000 2.409 113 A HA 0.272 4.592 4.320 -0.000 0.000 0.262 113 A C 0.327 177.905 177.584 -0.009 0.000 1.113 113 A CA -0.334 51.699 52.037 -0.007 0.000 0.790 113 A CB -0.079 18.918 19.000 -0.005 0.000 1.046 113 A HN 0.780 nan 8.150 nan 0.000 0.496 114 N N 2.023 120.717 118.700 -0.009 0.000 2.645 114 N HA 0.393 5.133 4.740 -0.000 0.000 0.233 114 N C 0.692 176.198 175.510 -0.007 0.000 1.058 114 N CA 0.153 53.196 53.050 -0.011 0.000 0.942 114 N CB 0.400 38.877 38.487 -0.015 0.000 1.210 114 N HN 0.681 nan 8.380 nan 0.000 0.512 115 G N 2.198 110.995 108.800 -0.004 0.000 3.702 115 G HA2 0.148 4.107 3.960 -0.000 0.000 0.288 115 G HA3 0.148 4.107 3.960 -0.000 0.000 0.288 115 G C -0.186 174.718 174.900 0.006 0.000 1.193 115 G CA -0.183 44.918 45.100 0.002 0.000 0.952 115 G HN 0.370 nan 8.290 nan 0.000 0.544 116 V N 2.310 122.224 119.914 -0.000 0.000 2.320 116 V HA 0.244 4.364 4.120 -0.000 0.000 0.265 116 V C 0.573 176.672 176.094 0.007 0.000 1.048 116 V CA -0.670 61.631 62.300 0.002 0.000 0.865 116 V CB 0.840 32.652 31.823 -0.018 0.000 1.043 116 V HN 0.253 nan 8.190 nan 0.000 0.474 117 L N 5.107 126.345 121.223 0.025 0.000 2.490 117 L HA 0.265 4.605 4.340 -0.000 0.000 0.274 117 L C 0.723 177.626 176.870 0.056 0.000 1.201 117 L CA 0.392 55.253 54.840 0.035 0.000 0.869 117 L CB 0.619 42.699 42.059 0.034 0.000 1.123 117 L HN 0.792 nan 8.230 nan 0.000 0.484 118 T N -1.233 113.371 114.554 0.083 0.000 3.068 118 T HA 0.449 4.799 4.350 -0.000 0.000 0.364 118 T C -0.203 174.646 174.700 0.248 0.000 1.161 118 T CA -0.774 61.438 62.100 0.186 0.000 1.155 118 T CB 0.874 69.802 68.868 0.101 0.000 1.060 118 T HN 0.666 nan 8.240 nan 0.000 0.513 119 T N 0.130 114.809 114.554 0.209 0.000 2.942 119 T HA 0.525 4.875 4.350 -0.000 0.000 0.289 119 T C 0.625 175.259 174.700 -0.110 0.000 1.044 119 T CA -0.958 61.168 62.100 0.044 0.000 1.023 119 T CB 1.603 70.473 68.868 0.004 0.000 1.123 119 T HN 0.174 nan 8.240 nan 0.000 0.512 120 N N 0.606 119.213 118.700 -0.154 0.000 2.415 120 N HA 0.114 4.854 4.740 -0.000 0.000 0.176 120 N C 0.825 176.243 175.510 -0.153 0.000 1.042 120 N CA 0.852 53.762 53.050 -0.233 0.000 0.902 120 N CB 0.159 38.538 38.487 -0.181 0.000 0.986 120 N HN 0.951 nan 8.380 nan 0.000 0.447 121 T N -3.340 111.157 114.554 -0.096 0.000 2.901 121 T HA 0.317 4.667 4.350 -0.000 0.000 0.293 121 T C 0.767 175.429 174.700 -0.063 0.000 1.084 121 T CA -0.771 61.288 62.100 -0.068 0.000 1.008 121 T CB 2.706 71.544 68.868 -0.050 0.000 1.170 121 T HN -0.099 nan 8.240 nan 0.000 0.509 122 E N -0.022 120.145 120.200 -0.054 0.000 2.106 122 E HA -0.169 4.181 4.350 -0.000 0.000 0.192 122 E C 1.736 178.313 176.600 -0.039 0.000 0.984 122 E CA 0.932 57.297 56.400 -0.059 0.000 0.806 122 E CB 0.047 29.726 29.700 -0.035 0.000 0.750 122 E HN 0.770 nan 8.360 nan 0.000 0.458 123 E N 0.453 120.636 120.200 -0.028 0.000 2.110 123 E HA -0.239 4.111 4.350 -0.000 0.000 0.193 123 E C 2.031 178.619 176.600 -0.019 0.000 0.988 123 E CA 1.108 57.497 56.400 -0.019 0.000 0.804 123 E CB 0.056 29.746 29.700 -0.016 0.000 0.745 123 E HN 0.380 nan 8.360 nan 0.000 0.458 124 Q N -0.193 119.592 119.800 -0.025 0.000 2.096 124 Q HA -0.159 4.181 4.340 -0.000 0.000 0.204 124 Q C 2.142 178.133 176.000 -0.015 0.000 0.982 124 Q CA 1.613 57.404 55.803 -0.020 0.000 0.850 124 Q CB -0.157 28.566 28.738 -0.024 0.000 0.901 124 Q HN 0.285 nan 8.270 nan 0.000 0.422 125 A N 0.582 123.388 122.820 -0.024 0.000 1.898 125 A HA -0.137 4.183 4.320 -0.000 0.000 0.216 125 A C 2.042 179.619 177.584 -0.011 0.000 1.181 125 A CA 0.987 53.012 52.037 -0.019 0.000 0.620 125 A CB -0.606 18.366 19.000 -0.047 0.000 0.819 125 A HN 0.286 nan 8.150 nan 0.000 0.442 126 L N -0.629 120.586 121.223 -0.013 0.000 2.083 126 L HA -0.183 4.157 4.340 -0.000 0.000 0.209 126 L C 2.169 179.038 176.870 -0.001 0.000 1.083 126 L CA 1.621 56.458 54.840 -0.004 0.000 0.752 126 L CB -0.470 41.586 42.059 -0.004 0.000 0.899 126 L HN 0.333 nan 8.230 nan 0.000 0.433 127 D N -0.083 120.315 120.400 -0.004 0.000 2.350 127 D HA -0.113 4.527 4.640 -0.000 0.000 0.216 127 D C 1.813 178.114 176.300 0.000 0.000 0.968 127 D CA 0.840 54.839 54.000 -0.002 0.000 0.894 127 D CB 0.232 41.029 40.800 -0.004 0.000 0.909 127 D HN 0.137 nan 8.370 nan 0.000 0.520 128 R N -1.093 119.408 120.500 0.002 0.000 2.508 128 R HA 0.409 4.749 4.340 -0.000 0.000 0.300 128 R C 0.935 177.239 176.300 0.007 0.000 0.970 128 R CA 0.253 56.355 56.100 0.004 0.000 1.102 128 R CB 0.976 31.279 30.300 0.005 0.000 1.246 128 R HN -0.031 nan 8.270 nan 0.000 0.539 129 A N 0.390 123.214 122.820 0.008 0.000 2.387 129 A HA 0.343 4.663 4.320 -0.000 0.000 0.234 129 A C 1.099 178.689 177.584 0.010 0.000 1.253 129 A CA 0.319 52.363 52.037 0.011 0.000 0.894 129 A CB 0.150 19.159 19.000 0.015 0.000 0.963 129 A HN 0.288 nan 8.150 nan 0.000 0.508 130 G N -0.018 108.787 108.800 0.008 0.000 2.272 130 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.280 130 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.280 130 G C -0.010 174.894 174.900 0.007 0.000 1.067 130 G CA 0.463 45.566 45.100 0.007 0.000 0.902 130 G HN 0.476 nan 8.290 nan 0.000 0.500 131 L N -0.504 120.723 121.223 0.006 0.000 2.439 131 L HA 0.356 4.696 4.340 -0.000 0.000 0.259 131 L C -0.043 176.830 176.870 0.004 0.000 1.129 131 L CA -2.064 52.780 54.840 0.006 0.000 0.803 131 L CB 0.511 42.573 42.059 0.006 0.000 1.161 131 L HN -0.062 nan 8.230 nan 0.000 0.462 132 P HA -0.203 nan 4.420 nan 0.000 0.218 132 P C 1.078 178.379 177.300 0.002 0.000 1.152 132 P CA 1.739 64.841 63.100 0.003 0.000 0.857 132 P CB -0.217 31.485 31.700 0.003 0.000 0.787 133 T N -5.078 109.477 114.554 0.002 0.000 3.107 133 T HA 0.164 4.514 4.350 -0.000 0.000 0.249 133 T C 0.832 175.533 174.700 0.001 0.000 1.096 133 T CA -0.283 61.818 62.100 0.001 0.000 1.012 133 T CB -0.541 68.328 68.868 0.001 0.000 0.977 133 T HN -0.084 nan 8.240 nan 0.000 0.527 134 S N 1.257 116.958 115.700 0.002 0.000 2.564 134 S HA 0.572 5.042 4.470 -0.000 0.000 0.278 134 S C 1.599 176.199 174.600 0.001 0.000 1.333 134 S CA -0.229 57.972 58.200 0.002 0.000 1.048 134 S CB 1.099 64.301 63.200 0.003 0.000 0.900 134 S HN 0.543 nan 8.310 nan 0.000 0.505 135 A N 2.490 125.310 122.820 0.000 0.000 1.968 135 A HA 0.086 4.406 4.320 -0.000 0.000 0.217 135 A C 0.782 178.366 177.584 0.001 0.000 1.169 135 A CA 0.893 52.930 52.037 0.000 0.000 0.638 135 A CB 0.015 19.015 19.000 -0.001 0.000 0.812 135 A HN 0.789 nan 8.150 nan 0.000 0.446 136 E N -1.347 118.855 120.200 0.002 0.000 2.416 136 E HA 0.338 4.688 4.350 -0.000 0.000 0.273 136 E C -1.876 174.726 176.600 0.004 0.000 0.935 136 E CA -0.678 55.723 56.400 0.003 0.000 0.784 136 E CB 1.645 31.347 29.700 0.003 0.000 1.301 136 E HN 0.123 nan 8.360 nan 0.000 0.454 137 D N 1.566 121.969 120.400 0.005 0.000 2.378 137 D HA 0.152 4.792 4.640 -0.000 0.000 0.265 137 D C 0.084 176.388 176.300 0.006 0.000 1.229 137 D CA -0.158 53.846 54.000 0.006 0.000 0.914 137 D CB 0.616 41.419 40.800 0.005 0.000 1.140 137 D HN 0.280 nan 8.370 nan 0.000 0.516 138 K N 0.685 121.090 120.400 0.007 0.000 2.288 138 K HA -0.010 4.310 4.320 -0.000 0.000 0.201 138 K C 1.805 178.409 176.600 0.007 0.000 1.048 138 K CA 0.727 57.018 56.287 0.007 0.000 0.956 138 K CB 0.330 32.835 32.500 0.009 0.000 0.746 138 K HN 0.354 nan 8.250 nan 0.000 0.461 139 G N 1.553 110.358 108.800 0.009 0.000 2.421 139 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.216 139 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.216 139 G C 1.638 176.541 174.900 0.005 0.000 1.171 139 G CA 0.967 46.072 45.100 0.008 0.000 0.775 139 G HN 0.333 nan 8.290 nan 0.000 0.543 140 A N 0.469 123.292 122.820 0.005 0.000 1.877 140 A HA -0.099 4.221 4.320 -0.000 0.000 0.216 140 A C 2.349 179.935 177.584 0.003 0.000 1.186 140 A CA 2.013 54.052 52.037 0.004 0.000 0.620 140 A CB -0.528 18.475 19.000 0.004 0.000 0.822 140 A HN 0.455 nan 8.150 nan 0.000 0.443 141 Q N -0.619 119.183 119.800 0.003 0.000 2.061 141 Q HA -0.151 4.189 4.340 -0.000 0.000 0.204 141 Q C 2.431 178.432 176.000 0.002 0.000 0.984 141 Q CA 1.565 57.369 55.803 0.003 0.000 0.846 141 Q CB -0.440 28.299 28.738 0.003 0.000 0.902 141 Q HN 0.686 nan 8.270 nan 0.000 0.421 142 A N 0.471 123.292 122.820 0.002 0.000 1.933 142 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 142 A C 2.223 179.807 177.584 -0.000 0.000 1.175 142 A CA 1.925 53.962 52.037 0.000 0.000 0.628 142 A CB -0.818 18.181 19.000 -0.001 0.000 0.814 142 A HN 0.350 nan 8.150 nan 0.000 0.444 143 T N -0.458 114.096 114.554 0.000 0.000 2.812 143 T HA -0.079 4.271 4.350 -0.000 0.000 0.264 143 T C 1.886 176.587 174.700 0.002 0.000 1.042 143 T CA 1.366 63.466 62.100 0.000 0.000 1.140 143 T CB -0.423 68.446 68.868 0.000 0.000 0.870 143 T HN 0.157 nan 8.240 nan 0.000 0.445 144 V N 1.989 121.904 119.914 0.002 0.000 2.255 144 V HA -0.221 3.899 4.120 -0.000 0.000 0.247 144 V C 2.947 179.043 176.094 0.003 0.000 1.051 144 V CA 1.880 64.181 62.300 0.003 0.000 1.018 144 V CB -1.289 30.536 31.823 0.002 0.000 0.641 144 V HN 0.542 nan 8.190 nan 0.000 0.445 145 A N -0.117 122.704 122.820 0.002 0.000 1.908 145 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 145 A C 2.438 180.024 177.584 0.003 0.000 1.181 145 A CA 2.251 54.290 52.037 0.002 0.000 0.627 145 A CB -0.861 18.140 19.000 0.001 0.000 0.818 145 A HN 0.601 nan 8.150 nan 0.000 0.445 146 A N -0.241 122.581 122.820 0.003 0.000 1.883 146 A HA -0.082 4.238 4.320 -0.000 0.000 0.217 146 A C 2.203 179.792 177.584 0.008 0.000 1.186 146 A CA 1.619 53.659 52.037 0.004 0.000 0.624 146 A CB -0.627 18.374 19.000 0.001 0.000 0.822 146 A HN 0.484 nan 8.150 nan 0.000 0.444 147 L N -1.011 120.216 121.223 0.007 0.000 2.027 147 L HA -0.149 4.191 4.340 -0.000 0.000 0.206 147 L C 3.127 180.001 176.870 0.007 0.000 1.074 147 L CA 1.022 55.867 54.840 0.008 0.000 0.745 147 L CB -0.630 41.433 42.059 0.007 0.000 0.898 147 L HN 0.436 nan 8.230 nan 0.000 0.433 148 A N -0.203 122.620 122.820 0.005 0.000 1.902 148 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 148 A C 2.350 179.938 177.584 0.007 0.000 1.181 148 A CA 2.377 54.417 52.037 0.005 0.000 0.623 148 A CB -0.899 18.103 19.000 0.004 0.000 0.818 148 A HN 0.410 nan 8.150 nan 0.000 0.443 149 T N 0.165 114.724 114.554 0.007 0.000 2.857 149 T HA 0.084 4.434 4.350 -0.000 0.000 0.266 149 T C 2.210 176.917 174.700 0.012 0.000 1.048 149 T CA 1.282 63.388 62.100 0.009 0.000 1.139 149 T CB -0.388 68.485 68.868 0.008 0.000 0.874 149 T HN 0.580 nan 8.240 nan 0.000 0.455 150 A N 1.445 124.273 122.820 0.013 0.000 1.902 150 A HA 0.023 4.343 4.320 -0.000 0.000 0.217 150 A C 2.299 179.890 177.584 0.012 0.000 1.181 150 A CA 1.147 53.194 52.037 0.016 0.000 0.623 150 A CB -0.850 18.161 19.000 0.019 0.000 0.818 150 A HN 0.457 nan 8.150 nan 0.000 0.443 151 L N -0.893 120.335 121.223 0.008 0.000 2.017 151 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 151 L C 2.827 179.700 176.870 0.005 0.000 1.073 151 L CA 1.785 56.625 54.840 0.001 0.000 0.745 151 L CB -1.009 41.048 42.059 -0.002 0.000 0.894 151 L HN 0.344 nan 8.230 nan 0.000 0.432 152 T N 0.440 115.000 114.554 0.010 0.000 2.684 152 T HA -0.200 4.150 4.350 -0.000 0.000 0.267 152 T C 1.969 176.684 174.700 0.025 0.000 1.036 152 T CA 1.385 63.494 62.100 0.016 0.000 1.148 152 T CB -0.293 68.584 68.868 0.014 0.000 0.863 152 T HN 0.184 nan 8.240 nan 0.000 0.436 153 L N 0.441 121.678 121.223 0.023 0.000 2.046 153 L HA -0.068 4.272 4.340 -0.000 0.000 0.208 153 L C 2.864 179.760 176.870 0.043 0.000 1.077 153 L CA 1.293 56.151 54.840 0.030 0.000 0.747 153 L CB -0.504 41.569 42.059 0.024 0.000 0.896 153 L HN 0.180 nan 8.230 nan 0.000 0.432 154 R N 0.156 120.677 120.500 0.034 0.000 2.091 154 R HA -0.217 4.122 4.340 -0.000 0.000 0.238 154 R C 2.270 178.615 176.300 0.075 0.000 1.136 154 R CA 1.630 57.753 56.100 0.039 0.000 0.959 154 R CB -0.169 30.131 30.300 0.000 0.000 0.856 154 R HN 0.283 nan 8.270 nan 0.000 0.437 155 E N 0.641 120.874 120.200 0.055 0.000 2.150 155 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 155 E C 2.035 178.766 176.600 0.218 0.000 0.985 155 E CA 0.900 57.368 56.400 0.113 0.000 0.814 155 E CB 0.025 29.754 29.700 0.048 0.000 0.752 155 E HN 0.436 nan 8.360 nan 0.000 0.466 156 L N 0.100 121.392 121.223 0.116 0.000 2.240 156 L HA -0.028 4.312 4.340 -0.000 0.000 0.211 156 L C 1.747 178.651 176.870 0.057 0.000 1.106 156 L CA 0.505 55.390 54.840 0.074 0.000 0.793 156 L CB -0.058 42.026 42.059 0.041 0.000 0.927 156 L HN -0.079 nan 8.230 nan 0.000 0.446 157 R N -0.243 120.310 120.500 0.087 0.000 2.571 157 R HA 0.465 4.805 4.340 -0.000 0.000 0.259 157 R C 0.203 176.525 176.300 0.036 0.000 1.226 157 R CA -0.317 55.816 56.100 0.056 0.000 1.157 157 R CB 0.291 30.628 30.300 0.062 0.000 1.220 157 R HN 0.026 nan 8.270 nan 0.000 0.605 158 A N 1.788 124.610 122.820 0.004 0.000 2.491 158 A HA 0.191 4.511 4.320 -0.000 0.000 0.261 158 A C -0.302 177.297 177.584 0.025 0.000 1.101 158 A CA 0.303 52.309 52.037 -0.052 0.000 0.772 158 A CB -0.409 18.578 19.000 -0.023 0.000 1.043 158 A HN 0.875 nan 8.150 nan 0.000 0.501 159 H N -0.012 119.058 119.070 -0.000 0.000 2.883 159 H HA 0.556 5.112 4.556 -0.000 0.000 0.277 159 H C -0.037 175.291 175.328 -0.000 0.000 1.451 159 H CA -0.162 55.886 56.048 -0.000 0.000 1.157 159 H CB 0.193 29.955 29.762 0.000 0.000 1.851 159 H HN 0.746 nan 8.280 nan 0.000 0.566 160 S N 0.000 115.826 115.700 0.210 0.000 2.498 160 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 160 S CA 0.000 58.274 58.200 0.124 0.000 1.107 160 S CB 0.000 63.259 63.200 0.098 0.000 0.593 160 S HN 0.000 nan 8.310 nan 0.000 0.517