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 2lyn_1_D DATA FIRST_RESID 7 DATA SEQUENCE EPKFLNKAFE VALKVQIIAG FDRGLVKWLR VHGRTLSTVQ KKALYFVNRR DATA SEQUENCE YMQTHWANYM LWINKKIDAL GRTPVVGDYT RLGAEIGRRI DMAYFYDFLK DATA SEQUENCE DKNMIPKYLP YMEEINRMRP ADVPVKYMG 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 7 E HA 0.000 nan 4.350 nan 0.000 0.291 7 E C 0.000 176.605 176.600 0.008 0.000 1.382 7 E CA 0.000 56.409 56.400 0.015 0.000 0.976 7 E CB 0.000 29.718 29.700 0.030 0.000 0.812 8 P HA 0.287 nan 4.420 nan 0.000 0.271 8 P C -0.866 176.459 177.300 0.043 0.000 1.216 8 P CA -0.336 62.739 63.100 -0.040 0.000 0.771 8 P CB 0.576 32.239 31.700 -0.062 0.000 0.864 9 K N 2.119 122.511 120.400 -0.014 0.000 2.208 9 K HA 0.490 4.810 4.320 -0.000 0.000 0.247 9 K C -0.558 176.060 176.600 0.030 0.000 0.953 9 K CA -0.643 55.720 56.287 0.126 0.000 0.837 9 K CB 1.041 33.613 32.500 0.119 0.000 1.131 9 K HN 0.306 nan 8.250 nan 0.000 0.431 10 F N 1.876 121.850 119.950 0.040 0.000 2.308 10 F HA 0.224 4.751 4.527 -0.000 0.000 0.370 10 F C 0.376 176.200 175.800 0.041 0.000 1.100 10 F CA -1.086 56.937 58.000 0.037 0.000 1.108 10 F CB 0.621 39.625 39.000 0.006 0.000 1.293 10 F HN 0.217 nan 8.300 nan 0.000 0.478 11 L N 5.163 126.489 121.223 0.171 0.000 2.513 11 L HA 0.033 4.373 4.340 -0.000 0.000 0.272 11 L C 0.760 177.641 176.870 0.017 0.000 1.187 11 L CA 0.307 55.227 54.840 0.134 0.000 0.895 11 L CB -0.027 42.143 42.059 0.185 0.000 1.147 11 L HN 0.592 nan 8.230 nan 0.000 0.483 12 N N 4.142 122.746 118.700 -0.161 0.000 2.294 12 N HA -0.162 4.578 4.740 -0.000 0.000 0.263 12 N C 1.053 176.374 175.510 -0.313 0.000 1.281 12 N CA 0.765 53.559 53.050 -0.427 0.000 0.846 12 N CB 0.550 38.326 38.487 -1.186 0.000 1.061 12 N HN 0.837 nan 8.380 nan 0.000 0.478 13 K N 4.234 124.520 120.400 -0.190 0.000 2.052 13 K HA -0.269 4.051 4.320 -0.000 0.000 0.215 13 K C 1.705 178.251 176.600 -0.091 0.000 1.053 13 K CA 2.225 58.453 56.287 -0.098 0.000 0.934 13 K CB -0.361 32.093 32.500 -0.076 0.000 0.717 13 K HN 0.665 nan 8.250 nan 0.000 0.450 14 A N 0.119 122.849 122.820 -0.149 0.000 1.933 14 A HA -0.096 4.224 4.320 -0.000 0.000 0.218 14 A C 1.918 179.554 177.584 0.086 0.000 1.175 14 A CA 1.378 53.394 52.037 -0.034 0.000 0.628 14 A CB -0.691 18.297 19.000 -0.019 0.000 0.814 14 A HN 0.405 nan 8.150 nan 0.000 0.444 15 F N -0.079 119.765 119.950 -0.178 0.000 2.206 15 F HA -0.024 4.503 4.527 -0.000 0.000 0.298 15 F C 2.281 177.941 175.800 -0.234 0.000 1.090 15 F CA 0.849 58.602 58.000 -0.411 0.000 1.323 15 F CB -1.097 37.273 39.000 -1.050 0.000 1.028 15 F HN 0.475 nan 8.300 nan 0.000 0.492 16 E N 0.548 120.786 120.200 0.064 0.000 2.107 16 E HA -0.117 4.233 4.350 -0.000 0.000 0.191 16 E C 2.181 178.876 176.600 0.158 0.000 0.982 16 E CA 0.985 57.482 56.400 0.162 0.000 0.809 16 E CB 0.011 29.790 29.700 0.132 0.000 0.756 16 E HN 0.149 nan 8.360 nan 0.000 0.459 17 V N 1.255 121.224 119.914 0.092 0.000 2.407 17 V HA -0.246 3.874 4.120 -0.000 0.000 0.248 17 V C 2.446 178.599 176.094 0.099 0.000 1.055 17 V CA 1.700 64.047 62.300 0.078 0.000 1.049 17 V CB -0.694 31.156 31.823 0.046 0.000 0.662 17 V HN 0.451 nan 8.190 nan 0.000 0.455 18 A N -0.150 122.742 122.820 0.119 0.000 1.877 18 A HA -0.167 4.153 4.320 -0.000 0.000 0.216 18 A C 2.231 179.893 177.584 0.130 0.000 1.186 18 A CA 1.821 53.932 52.037 0.123 0.000 0.620 18 A CB -0.555 18.539 19.000 0.156 0.000 0.822 18 A HN 0.470 nan 8.150 nan 0.000 0.443 19 L N -0.729 120.605 121.223 0.186 0.000 1.971 19 L HA -0.270 4.071 4.340 -0.000 0.000 0.215 19 L C 2.708 179.687 176.870 0.183 0.000 1.072 19 L CA 2.179 57.134 54.840 0.192 0.000 0.758 19 L CB -0.548 41.690 42.059 0.298 0.000 0.889 19 L HN 0.390 nan 8.230 nan 0.000 0.433 20 K N -0.605 119.943 120.400 0.246 0.000 2.057 20 K HA -0.152 4.168 4.320 -0.000 0.000 0.207 20 K C 1.982 178.615 176.600 0.054 0.000 1.049 20 K CA 1.227 57.613 56.287 0.164 0.000 0.931 20 K CB -0.238 32.321 32.500 0.098 0.000 0.714 20 K HN 0.107 nan 8.250 nan 0.000 0.440 21 V N 1.609 121.554 119.914 0.053 0.000 2.358 21 V HA -0.234 3.886 4.120 -0.000 0.000 0.246 21 V C 2.364 178.455 176.094 -0.004 0.000 1.047 21 V CA 1.604 63.918 62.300 0.022 0.000 1.035 21 V CB -0.355 31.487 31.823 0.032 0.000 0.658 21 V HN 0.339 nan 8.190 nan 0.000 0.452 22 Q N -0.607 119.191 119.800 -0.003 0.000 2.119 22 Q HA -0.048 4.292 4.340 -0.000 0.000 0.201 22 Q C 2.223 178.154 176.000 -0.115 0.000 0.972 22 Q CA 1.592 57.374 55.803 -0.035 0.000 0.847 22 Q CB -0.238 28.488 28.738 -0.020 0.000 0.903 22 Q HN 0.590 nan 8.270 nan 0.000 0.433 23 I N 0.410 120.872 120.570 -0.180 0.000 2.193 23 I HA -0.232 3.938 4.170 -0.000 0.000 0.240 23 I C 2.089 177.831 176.117 -0.625 0.000 1.084 23 I CA 0.638 61.661 61.300 -0.461 0.000 1.365 23 I CB -0.239 37.498 38.000 -0.437 0.000 1.064 23 I HN 0.116 nan 8.210 nan 0.000 0.410 24 I N 1.168 121.540 120.570 -0.330 0.000 2.226 24 I HA -0.276 3.894 4.170 -0.000 0.000 0.245 24 I C 2.850 178.942 176.117 -0.041 0.000 1.100 24 I CA 1.690 62.894 61.300 -0.160 0.000 1.374 24 I CB -1.593 36.390 38.000 -0.029 0.000 1.057 24 I HN 0.192 nan 8.210 nan 0.000 0.413 25 A N 0.916 123.713 122.820 -0.039 0.000 1.908 25 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 25 A C 2.520 180.130 177.584 0.043 0.000 1.181 25 A CA 2.042 54.089 52.037 0.016 0.000 0.627 25 A CB -1.326 17.678 19.000 0.006 0.000 0.818 25 A HN 0.433 nan 8.150 nan 0.000 0.445 26 G N -1.251 107.552 108.800 0.006 0.000 2.404 26 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.215 26 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.215 26 G C 1.331 176.367 174.900 0.226 0.000 1.174 26 G CA 0.975 46.121 45.100 0.077 0.000 0.780 26 G HN 0.353 nan 8.290 nan 0.000 0.537 27 F N 1.868 121.820 119.950 0.004 0.000 2.095 27 F HA -0.019 4.508 4.527 -0.000 0.000 0.298 27 F C 2.395 178.224 175.800 0.049 0.000 1.104 27 F CA 0.808 58.807 58.000 -0.002 0.000 1.232 27 F CB -0.864 38.137 39.000 0.001 0.000 0.987 27 F HN 0.118 nan 8.300 nan 0.000 0.475 28 D N -0.322 120.250 120.400 0.287 0.000 2.144 28 D HA -0.109 4.531 4.640 -0.000 0.000 0.200 28 D C 2.451 178.864 176.300 0.189 0.000 0.978 28 D CA 0.815 54.967 54.000 0.254 0.000 0.833 28 D CB -0.269 40.701 40.800 0.282 0.000 0.961 28 D HN 0.198 nan 8.370 nan 0.000 0.470 29 R N 0.087 120.680 120.500 0.155 0.000 2.091 29 R HA -0.075 4.265 4.340 -0.000 0.000 0.238 29 R C 2.334 178.708 176.300 0.123 0.000 1.136 29 R CA 1.361 57.535 56.100 0.122 0.000 0.959 29 R CB -0.555 29.801 30.300 0.094 0.000 0.856 29 R HN 0.175 nan 8.270 nan 0.000 0.437 30 G N 1.059 109.938 108.800 0.131 0.000 2.421 30 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.217 30 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.217 30 G C 1.342 176.364 174.900 0.203 0.000 1.143 30 G CA 0.116 45.299 45.100 0.138 0.000 0.784 30 G HN 0.166 nan 8.290 nan 0.000 0.541 31 L N 0.925 122.228 121.223 0.134 0.000 2.056 31 L HA 0.053 4.393 4.340 -0.000 0.000 0.207 31 L C 2.815 179.702 176.870 0.029 0.000 1.078 31 L CA 1.400 56.205 54.840 -0.059 0.000 0.749 31 L CB -0.645 41.186 42.059 -0.381 0.000 0.901 31 L HN 0.055 nan 8.230 nan 0.000 0.433 32 V N 0.049 120.006 119.914 0.073 0.000 2.332 32 V HA -0.337 3.783 4.120 -0.000 0.000 0.248 32 V C 2.701 178.870 176.094 0.126 0.000 1.055 32 V CA 2.167 64.532 62.300 0.108 0.000 1.038 32 V CB -0.700 31.201 31.823 0.128 0.000 0.651 32 V HN 0.534 nan 8.190 nan 0.000 0.450 33 K N -1.099 119.388 120.400 0.145 0.000 2.009 33 K HA -0.290 4.030 4.320 -0.000 0.000 0.210 33 K C 1.977 178.696 176.600 0.198 0.000 1.049 33 K CA 2.413 58.787 56.287 0.146 0.000 0.929 33 K CB -0.395 32.192 32.500 0.146 0.000 0.714 33 K HN 0.570 nan 8.250 nan 0.000 0.440 34 W N 1.108 122.466 121.300 0.097 0.000 2.363 34 W HA -0.150 4.510 4.660 -0.000 0.000 0.296 34 W C 1.404 178.019 176.519 0.160 0.000 1.212 34 W CA 1.254 58.712 57.345 0.188 0.000 1.260 34 W CB -0.080 29.503 29.460 0.206 0.000 1.131 34 W HN 0.060 nan 8.180 nan 0.000 0.530 35 L N 0.326 121.704 121.223 0.259 0.000 2.046 35 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 35 L C 2.671 179.504 176.870 -0.060 0.000 1.077 35 L CA 1.710 56.596 54.840 0.078 0.000 0.747 35 L CB -0.888 41.234 42.059 0.105 0.000 0.896 35 L HN -0.079 nan 8.230 nan 0.000 0.432 36 R N -0.398 120.088 120.500 -0.022 0.000 2.140 36 R HA -0.202 4.138 4.340 -0.000 0.000 0.250 36 R C 1.882 178.099 176.300 -0.139 0.000 1.150 36 R CA 2.050 58.118 56.100 -0.053 0.000 0.966 36 R CB -0.340 29.949 30.300 -0.018 0.000 0.869 36 R HN 0.196 nan 8.270 nan 0.000 0.445 37 V N -1.548 118.224 119.914 -0.238 0.000 2.795 37 V HA -0.003 4.117 4.120 -0.000 0.000 0.243 37 V C 1.372 177.101 176.094 -0.608 0.000 1.069 37 V CA 1.164 63.211 62.300 -0.422 0.000 1.089 37 V CB -0.121 31.383 31.823 -0.532 0.000 0.756 37 V HN 0.434 nan 8.190 nan 0.000 0.471 38 H N -0.566 118.126 119.070 -0.630 0.000 2.652 38 H HA 0.288 4.844 4.556 -0.000 0.000 0.274 38 H C 2.007 177.012 175.328 -0.538 0.000 1.021 38 H CA 0.807 56.409 56.048 -0.743 0.000 1.187 38 H CB 0.748 29.600 29.762 -1.516 0.000 1.505 38 H HN 0.457 nan 8.280 nan 0.000 0.530 39 G N 1.024 109.670 108.800 -0.256 0.000 2.838 39 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.210 39 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.210 39 G C 1.578 176.452 174.900 -0.043 0.000 1.153 39 G CA -0.315 44.732 45.100 -0.088 0.000 0.778 39 G HN 0.223 nan 8.290 nan 0.000 0.539 40 R N 0.570 121.029 120.500 -0.069 0.000 2.185 40 R HA -0.092 4.248 4.340 -0.000 0.000 0.247 40 R C 2.345 178.632 176.300 -0.023 0.000 1.159 40 R CA 1.733 57.806 56.100 -0.044 0.000 0.988 40 R CB -0.692 29.571 30.300 -0.061 0.000 0.871 40 R HN 0.383 nan 8.270 nan 0.000 0.458 41 T N -1.849 112.695 114.554 -0.016 0.000 3.092 41 T HA 0.284 4.634 4.350 -0.000 0.000 0.258 41 T C 0.237 174.947 174.700 0.018 0.000 1.031 41 T CA -0.398 61.702 62.100 0.000 0.000 0.925 41 T CB 0.085 68.954 68.868 0.001 0.000 1.036 41 T HN -0.019 nan 8.240 nan 0.000 0.544 42 L N 3.147 124.387 121.223 0.027 0.000 2.312 42 L HA 0.493 4.833 4.340 -0.000 0.000 0.281 42 L C 0.938 177.826 176.870 0.029 0.000 1.070 42 L CA -1.007 53.859 54.840 0.045 0.000 0.805 42 L CB 1.329 43.435 42.059 0.078 0.000 1.174 42 L HN 0.307 nan 8.230 nan 0.000 0.434 43 S N 0.656 116.371 115.700 0.025 0.000 2.580 43 S HA 0.041 4.511 4.470 -0.000 0.000 0.266 43 S C 1.137 175.739 174.600 0.003 0.000 1.354 43 S CA -0.352 57.855 58.200 0.012 0.000 1.008 43 S CB 0.979 64.185 63.200 0.010 0.000 0.898 43 S HN 0.669 nan 8.310 nan 0.000 0.555 44 T N 1.260 115.808 114.554 -0.010 0.000 2.684 44 T HA -0.148 4.202 4.350 -0.000 0.000 0.267 44 T C 1.943 176.591 174.700 -0.087 0.000 1.036 44 T CA 1.825 63.909 62.100 -0.027 0.000 1.148 44 T CB -0.917 67.933 68.868 -0.029 0.000 0.863 44 T HN 0.816 nan 8.240 nan 0.000 0.436 45 V N 0.254 120.100 119.914 -0.113 0.000 2.626 45 V HA -0.170 3.950 4.120 -0.000 0.000 0.252 45 V C 2.242 178.229 176.094 -0.178 0.000 1.067 45 V CA 1.421 63.574 62.300 -0.244 0.000 1.081 45 V CB -1.018 30.735 31.823 -0.116 0.000 0.686 45 V HN 0.403 nan 8.190 nan 0.000 0.468 46 Q N 0.469 120.241 119.800 -0.047 0.000 2.079 46 Q HA -0.159 4.181 4.340 -0.000 0.000 0.200 46 Q C 2.394 178.400 176.000 0.010 0.000 0.974 46 Q CA 1.904 57.715 55.803 0.012 0.000 0.840 46 Q CB -0.162 28.602 28.738 0.042 0.000 0.898 46 Q HN 0.680 nan 8.270 nan 0.000 0.430 47 K N 0.666 121.068 120.400 0.004 0.000 2.026 47 K HA -0.144 4.176 4.320 -0.000 0.000 0.208 47 K C 1.983 178.627 176.600 0.073 0.000 1.048 47 K CA 1.222 57.524 56.287 0.025 0.000 0.929 47 K CB 0.007 32.553 32.500 0.076 0.000 0.713 47 K HN 0.044 nan 8.250 nan 0.000 0.439 48 K N 0.509 120.910 120.400 0.001 0.000 2.097 48 K HA -0.112 4.208 4.320 -0.000 0.000 0.206 48 K C 2.197 178.864 176.600 0.111 0.000 1.049 48 K CA 1.219 57.493 56.287 -0.022 0.000 0.933 48 K CB -0.150 32.031 32.500 -0.533 0.000 0.717 48 K HN 0.143 nan 8.250 nan 0.000 0.442 49 A N 1.433 124.290 122.820 0.062 0.000 1.902 49 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 49 A C 2.092 179.865 177.584 0.315 0.000 1.181 49 A CA 1.265 53.513 52.037 0.351 0.000 0.623 49 A CB -0.608 18.566 19.000 0.290 0.000 0.818 49 A HN 0.163 nan 8.150 nan 0.000 0.443 50 L N -2.317 118.979 121.223 0.122 0.000 2.141 50 L HA -0.175 4.165 4.340 -0.000 0.000 0.209 50 L C 2.515 179.368 176.870 -0.027 0.000 1.094 50 L CA 1.125 55.953 54.840 -0.020 0.000 0.763 50 L CB -0.631 41.238 42.059 -0.317 0.000 0.908 50 L HN 0.419 nan 8.230 nan 0.000 0.437 51 Y N -0.804 119.549 120.300 0.089 0.000 2.181 51 Y HA -0.291 4.259 4.550 -0.000 0.000 0.288 51 Y C 2.423 178.437 175.900 0.191 0.000 1.146 51 Y CA 1.756 59.923 58.100 0.112 0.000 1.164 51 Y CB -0.579 37.942 38.460 0.101 0.000 0.982 51 Y HN 0.065 nan 8.280 nan 0.000 0.515 52 F N -0.399 119.730 119.950 0.299 0.000 2.171 52 F HA -0.201 4.326 4.527 -0.000 0.000 0.300 52 F C 2.130 178.059 175.800 0.215 0.000 1.090 52 F CA 1.044 59.194 58.000 0.250 0.000 1.293 52 F CB -0.637 38.525 39.000 0.270 0.000 1.013 52 F HN -0.189 nan 8.300 nan 0.000 0.486 53 V N 0.937 120.958 119.914 0.179 0.000 2.392 53 V HA -0.347 3.773 4.120 -0.000 0.000 0.249 53 V C 2.190 178.278 176.094 -0.010 0.000 1.059 53 V CA 2.150 64.496 62.300 0.078 0.000 1.051 53 V CB -0.820 31.142 31.823 0.232 0.000 0.658 53 V HN 0.370 nan 8.190 nan 0.000 0.455 54 N N 0.291 119.030 118.700 0.065 0.000 2.084 54 N HA -0.162 4.578 4.740 -0.000 0.000 0.190 54 N C 1.970 177.614 175.510 0.224 0.000 1.030 54 N CA 1.464 54.609 53.050 0.158 0.000 0.849 54 N CB -0.379 38.269 38.487 0.268 0.000 1.012 54 N HN 0.412 nan 8.380 nan 0.000 0.423 55 R N 0.416 120.955 120.500 0.064 0.000 2.081 55 R HA -0.054 4.286 4.340 -0.000 0.000 0.235 55 R C 2.227 178.483 176.300 -0.072 0.000 1.131 55 R CA 1.341 57.442 56.100 0.001 0.000 0.960 55 R CB -0.239 30.015 30.300 -0.078 0.000 0.856 55 R HN 0.247 nan 8.270 nan 0.000 0.436 56 R N -0.685 119.624 120.500 -0.318 0.000 2.115 56 R HA -0.141 4.199 4.340 -0.000 0.000 0.226 56 R C 1.861 178.151 176.300 -0.017 0.000 1.100 56 R CA 1.246 57.197 56.100 -0.249 0.000 0.980 56 R CB -0.555 29.468 30.300 -0.462 0.000 0.875 56 R HN 0.281 nan 8.270 nan 0.000 0.445 57 Y N 0.664 120.923 120.300 -0.068 0.000 2.181 57 Y HA -0.179 4.371 4.550 -0.000 0.000 0.288 57 Y C 2.248 178.306 175.900 0.263 0.000 1.146 57 Y CA 2.204 60.316 58.100 0.019 0.000 1.164 57 Y CB -0.134 38.182 38.460 -0.240 0.000 0.982 57 Y HN 0.154 nan 8.280 nan 0.000 0.515 58 M N -0.346 119.589 119.600 0.558 0.000 2.132 58 M HA -0.274 4.206 4.480 -0.000 0.000 0.263 58 M C 1.931 178.442 176.300 0.352 0.000 1.065 58 M CA 1.922 57.572 55.300 0.583 0.000 1.122 58 M CB -0.141 32.741 32.600 0.471 0.000 1.365 58 M HN 0.314 nan 8.290 nan 0.000 0.411 59 Q N -0.411 119.491 119.800 0.171 0.000 2.124 59 Q HA -0.151 4.189 4.340 -0.000 0.000 0.202 59 Q C 1.917 177.932 176.000 0.024 0.000 0.977 59 Q CA 2.230 58.073 55.803 0.066 0.000 0.850 59 Q CB -0.210 28.529 28.738 0.003 0.000 0.901 59 Q HN 0.734 nan 8.270 nan 0.000 0.429 60 T N -3.392 111.125 114.554 -0.060 0.000 3.067 60 T HA -0.037 4.313 4.350 -0.000 0.000 0.261 60 T C 0.885 175.290 174.700 -0.491 0.000 1.110 60 T CA 0.773 62.723 62.100 -0.249 0.000 1.113 60 T CB -0.066 68.595 68.868 -0.345 0.000 0.917 60 T HN 0.287 nan 8.240 nan 0.000 0.499 61 H N -1.442 117.427 119.070 -0.335 0.000 2.586 61 H HA 0.334 4.890 4.556 -0.000 0.000 0.273 61 H C 1.417 176.328 175.328 -0.695 0.000 0.997 61 H CA -0.650 55.051 56.048 -0.579 0.000 1.177 61 H CB -0.082 29.184 29.762 -0.827 0.000 1.471 61 H HN 0.340 nan 8.280 nan 0.000 0.538 62 W N 1.760 122.819 121.300 -0.403 0.000 2.338 62 W HA -0.241 4.419 4.660 -0.000 0.000 0.304 62 W C 2.000 178.284 176.519 -0.391 0.000 1.212 62 W CA 1.857 59.035 57.345 -0.279 0.000 1.264 62 W CB -0.183 29.199 29.460 -0.129 0.000 1.142 62 W HN 0.305 nan 8.180 nan 0.000 0.512 63 A N 0.716 123.414 122.820 -0.205 0.000 1.940 63 A HA -0.277 4.043 4.320 -0.000 0.000 0.219 63 A C 1.691 179.121 177.584 -0.258 0.000 1.176 63 A CA 2.094 53.945 52.037 -0.310 0.000 0.631 63 A CB -1.081 17.979 19.000 0.100 0.000 0.814 63 A HN 0.365 nan 8.150 nan 0.000 0.446 64 N N -1.433 117.129 118.700 -0.230 0.000 2.270 64 N HA -0.076 4.664 4.740 -0.000 0.000 0.181 64 N C 1.403 176.912 175.510 -0.003 0.000 1.016 64 N CA 1.179 54.152 53.050 -0.128 0.000 0.870 64 N CB -0.377 38.013 38.487 -0.162 0.000 0.979 64 N HN 0.555 nan 8.380 nan 0.000 0.431 65 Y N 0.221 120.428 120.300 -0.155 0.000 2.184 65 Y HA 0.013 4.563 4.550 -0.000 0.000 0.290 65 Y C 2.114 177.903 175.900 -0.185 0.000 1.129 65 Y CA 0.642 58.651 58.100 -0.152 0.000 1.144 65 Y CB -0.537 37.717 38.460 -0.343 0.000 0.995 65 Y HN 0.022 nan 8.280 nan 0.000 0.513 66 M N -0.586 118.822 119.600 -0.320 0.000 2.086 66 M HA -0.138 4.342 4.480 -0.000 0.000 0.261 66 M C 2.401 178.667 176.300 -0.058 0.000 1.067 66 M CA 1.098 56.204 55.300 -0.323 0.000 1.116 66 M CB -1.588 30.559 32.600 -0.755 0.000 1.348 66 M HN 0.355 nan 8.290 nan 0.000 0.407 67 L N -0.673 120.553 121.223 0.004 0.000 2.012 67 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 67 L C 2.338 179.281 176.870 0.121 0.000 1.073 67 L CA 1.950 56.846 54.840 0.093 0.000 0.748 67 L CB -0.756 41.365 42.059 0.102 0.000 0.891 67 L HN 0.454 nan 8.230 nan 0.000 0.431 68 W N 0.268 121.546 121.300 -0.036 0.000 2.381 68 W HA -0.163 4.497 4.660 0.000 0.000 0.301 68 W C 2.206 178.683 176.519 -0.069 0.000 1.205 68 W CA 1.982 59.305 57.345 -0.038 0.000 1.285 68 W CB -0.242 29.207 29.460 -0.019 0.000 1.133 68 W HN 0.164 nan 8.180 nan 0.000 0.521 69 I N 0.779 121.255 120.570 -0.156 0.000 2.252 69 I HA -0.324 3.846 4.170 -0.000 0.000 0.245 69 I C 2.068 177.977 176.117 -0.347 0.000 1.102 69 I CA 1.821 62.861 61.300 -0.433 0.000 1.385 69 I CB -0.725 37.130 38.000 -0.242 0.000 1.064 69 I HN 0.085 nan 8.210 nan 0.000 0.414 70 N N 0.718 119.326 118.700 -0.154 0.000 2.188 70 N HA -0.240 4.500 4.740 -0.000 0.000 0.184 70 N C 1.867 177.298 175.510 -0.133 0.000 1.018 70 N CA 0.984 53.980 53.050 -0.089 0.000 0.858 70 N CB -0.056 38.443 38.487 0.020 0.000 0.989 70 N HN 0.317 nan 8.380 nan 0.000 0.426 71 K N 1.943 122.254 120.400 -0.147 0.000 2.020 71 K HA -0.197 4.123 4.320 -0.000 0.000 0.212 71 K C 1.629 178.101 176.600 -0.213 0.000 1.050 71 K CA 1.414 57.616 56.287 -0.142 0.000 0.929 71 K CB 0.059 32.495 32.500 -0.107 0.000 0.714 71 K HN 0.007 nan 8.250 nan 0.000 0.443 72 K N 0.325 120.504 120.400 -0.368 0.000 2.026 72 K HA -0.111 4.209 4.320 -0.000 0.000 0.208 72 K C 2.234 178.656 176.600 -0.297 0.000 1.048 72 K CA 1.304 57.367 56.287 -0.372 0.000 0.929 72 K CB -0.274 31.882 32.500 -0.572 0.000 0.713 72 K HN 0.273 nan 8.250 nan 0.000 0.439 73 I N 2.272 122.648 120.570 -0.322 0.000 2.286 73 I HA -0.218 3.952 4.170 -0.000 0.000 0.248 73 I C 1.587 177.610 176.117 -0.156 0.000 1.115 73 I CA 1.474 62.612 61.300 -0.270 0.000 1.392 73 I CB -1.039 36.791 38.000 -0.284 0.000 1.065 73 I HN 0.122 nan 8.210 nan 0.000 0.418 74 D N 1.102 121.429 120.400 -0.121 0.000 2.144 74 D HA -0.058 4.582 4.640 -0.000 0.000 0.200 74 D C 2.206 178.461 176.300 -0.074 0.000 0.978 74 D CA 1.285 55.243 54.000 -0.071 0.000 0.833 74 D CB -0.026 40.748 40.800 -0.045 0.000 0.961 74 D HN 0.274 nan 8.370 nan 0.000 0.470 75 A N 0.510 123.271 122.820 -0.098 0.000 2.121 75 A HA -0.047 4.273 4.320 -0.000 0.000 0.218 75 A C 2.206 179.741 177.584 -0.083 0.000 1.154 75 A CA 0.329 52.316 52.037 -0.083 0.000 0.679 75 A CB -0.554 18.391 19.000 -0.092 0.000 0.795 75 A HN 0.190 nan 8.150 nan 0.000 0.458 76 L N -1.281 119.880 121.223 -0.103 0.000 1.963 76 L HA -0.189 4.151 4.340 -0.000 0.000 0.220 76 L C 2.183 179.014 176.870 -0.066 0.000 1.076 76 L CA 2.069 56.850 54.840 -0.098 0.000 0.772 76 L CB -0.461 41.526 42.059 -0.119 0.000 0.892 76 L HN 0.617 nan 8.230 nan 0.000 0.435 77 G N -1.065 107.704 108.800 -0.051 0.000 2.211 77 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.201 77 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.201 77 G C 0.125 175.010 174.900 -0.025 0.000 0.997 77 G CA 0.116 45.196 45.100 -0.034 0.000 0.652 77 G HN 0.439 nan 8.290 nan 0.000 0.500 78 R N 0.181 120.663 120.500 -0.029 0.000 2.836 78 R HA 0.721 5.061 4.340 -0.000 0.000 0.269 78 R C 0.220 176.516 176.300 -0.007 0.000 1.010 78 R CA -0.310 55.781 56.100 -0.016 0.000 0.930 78 R CB 0.458 30.747 30.300 -0.019 0.000 1.218 78 R HN 0.347 nan 8.270 nan 0.000 0.473 79 T N -0.332 114.232 114.554 0.016 0.000 2.926 79 T HA 0.259 4.609 4.350 -0.000 0.000 0.307 79 T C -1.772 172.945 174.700 0.027 0.000 1.059 79 T CA -1.157 60.969 62.100 0.043 0.000 1.122 79 T CB 0.398 69.312 68.868 0.077 0.000 0.972 79 T HN 0.370 nan 8.240 nan 0.000 0.545 80 P HA 0.402 nan 4.420 nan 0.000 0.274 80 P C -0.416 176.845 177.300 -0.066 0.000 1.237 80 P CA -0.573 62.480 63.100 -0.078 0.000 0.793 80 P CB 0.767 32.402 31.700 -0.109 0.000 0.977 81 V N -1.223 118.602 119.914 -0.147 0.000 3.074 81 V HA 0.301 4.421 4.120 -0.000 0.000 0.314 81 V C 1.354 177.370 176.094 -0.130 0.000 1.117 81 V CA -0.746 61.529 62.300 -0.043 0.000 1.014 81 V CB 1.168 33.003 31.823 0.020 0.000 1.057 81 V HN 0.348 nan 8.190 nan 0.000 0.438 82 V N 2.609 122.583 119.914 0.101 0.000 2.332 82 V HA -0.108 4.012 4.120 -0.000 0.000 0.248 82 V C 2.437 178.590 176.094 0.098 0.000 1.055 82 V CA 3.051 65.457 62.300 0.176 0.000 1.038 82 V CB -0.771 31.224 31.823 0.286 0.000 0.651 82 V HN 1.306 nan 8.190 nan 0.000 0.450 83 G N -0.381 108.444 108.800 0.043 0.000 2.547 83 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.221 83 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.221 83 G C 1.278 176.144 174.900 -0.056 0.000 1.140 83 G CA 1.162 46.264 45.100 0.002 0.000 0.760 83 G HN 0.615 nan 8.290 nan 0.000 0.583 84 D N -0.126 120.193 120.400 -0.134 0.000 2.123 84 D HA -0.123 4.517 4.640 -0.000 0.000 0.196 84 D C 2.114 178.201 176.300 -0.355 0.000 0.992 84 D CA 1.095 54.922 54.000 -0.289 0.000 0.833 84 D CB -0.244 40.289 40.800 -0.445 0.000 0.954 84 D HN 0.493 nan 8.370 nan 0.000 0.455 85 Y N 1.203 121.377 120.300 -0.211 0.000 2.263 85 Y HA -0.096 4.454 4.550 -0.000 0.000 0.292 85 Y C 2.820 178.674 175.900 -0.077 0.000 1.130 85 Y CA 0.942 58.954 58.100 -0.146 0.000 1.179 85 Y CB -0.587 37.812 38.460 -0.102 0.000 0.998 85 Y HN -0.114 nan 8.280 nan 0.000 0.532 86 T N 0.674 115.280 114.554 0.087 0.000 2.684 86 T HA -0.235 4.115 4.350 -0.000 0.000 0.267 86 T C 1.968 176.667 174.700 -0.002 0.000 1.036 86 T CA 1.997 64.124 62.100 0.045 0.000 1.148 86 T CB -0.250 68.642 68.868 0.041 0.000 0.863 86 T HN 0.466 nan 8.240 nan 0.000 0.436 87 R N 0.500 120.975 120.500 -0.043 0.000 2.090 87 R HA 0.031 4.371 4.340 -0.000 0.000 0.228 87 R C 2.005 178.276 176.300 -0.048 0.000 1.110 87 R CA 0.940 57.010 56.100 -0.049 0.000 0.973 87 R CB -0.585 29.672 30.300 -0.072 0.000 0.869 87 R HN 0.238 nan 8.270 nan 0.000 0.440 88 L N 1.462 122.619 121.223 -0.109 0.000 2.056 88 L HA 0.031 4.371 4.340 -0.000 0.000 0.207 88 L C 2.685 179.581 176.870 0.042 0.000 1.078 88 L CA 2.127 56.923 54.840 -0.073 0.000 0.749 88 L CB -1.665 40.217 42.059 -0.295 0.000 0.901 88 L HN 0.488 nan 8.230 nan 0.000 0.433 89 G N -0.643 108.151 108.800 -0.010 0.000 2.440 89 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.218 89 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.218 89 G C 1.721 176.588 174.900 -0.055 0.000 1.154 89 G CA 0.998 46.077 45.100 -0.035 0.000 0.767 89 G HN 0.488 nan 8.290 nan 0.000 0.552 90 A N 0.786 123.593 122.820 -0.022 0.000 1.933 90 A HA -0.004 4.316 4.320 -0.000 0.000 0.218 90 A C 2.171 179.744 177.584 -0.019 0.000 1.175 90 A CA 1.821 53.844 52.037 -0.022 0.000 0.628 90 A CB -0.330 18.666 19.000 -0.007 0.000 0.814 90 A HN 0.448 nan 8.150 nan 0.000 0.444 91 E N -0.110 120.098 120.200 0.013 0.000 2.038 91 E HA -0.200 4.150 4.350 -0.000 0.000 0.195 91 E C 1.978 178.541 176.600 -0.061 0.000 1.000 91 E CA 1.472 57.887 56.400 0.024 0.000 0.803 91 E CB -0.395 29.403 29.700 0.163 0.000 0.750 91 E HN 0.718 nan 8.360 nan 0.000 0.448 92 I N 1.079 121.582 120.570 -0.112 0.000 2.127 92 I HA -0.203 3.967 4.170 -0.000 0.000 0.241 92 I C 2.672 178.717 176.117 -0.120 0.000 1.075 92 I CA 1.338 62.482 61.300 -0.260 0.000 1.334 92 I CB -0.775 36.899 38.000 -0.543 0.000 1.040 92 I HN 0.161 nan 8.210 nan 0.000 0.405 93 G N 1.459 110.186 108.800 -0.123 0.000 2.475 93 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.220 93 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.220 93 G C 1.729 176.662 174.900 0.056 0.000 1.125 93 G CA 1.161 46.232 45.100 -0.048 0.000 0.755 93 G HN 0.508 nan 8.290 nan 0.000 0.565 94 R N -0.582 119.918 120.500 0.001 0.000 2.105 94 R HA 0.243 4.583 4.340 -0.000 0.000 0.214 94 R C 2.028 178.309 176.300 -0.032 0.000 1.091 94 R CA 0.058 56.156 56.100 -0.004 0.000 1.007 94 R CB -0.248 30.047 30.300 -0.009 0.000 0.912 94 R HN 0.115 nan 8.270 nan 0.000 0.450 95 R N 0.721 121.186 120.500 -0.058 0.000 2.328 95 R HA 0.182 4.522 4.340 -0.000 0.000 0.206 95 R C -0.476 175.754 176.300 -0.116 0.000 0.990 95 R CA 0.169 56.215 56.100 -0.089 0.000 1.085 95 R CB -0.060 30.168 30.300 -0.119 0.000 0.998 95 R HN 0.162 nan 8.270 nan 0.000 0.484 96 I N 0.414 120.916 120.570 -0.114 0.000 2.433 96 I HA 0.108 4.278 4.170 -0.000 0.000 0.292 96 I C -0.268 175.657 176.117 -0.320 0.000 1.001 96 I CA -0.743 60.428 61.300 -0.215 0.000 1.119 96 I CB 1.879 39.741 38.000 -0.230 0.000 1.289 96 I HN -0.198 nan 8.210 nan 0.000 0.438 97 D N 6.917 127.044 120.400 -0.455 0.000 2.460 97 D HA 0.277 4.917 4.640 -0.000 0.000 0.232 97 D C 0.414 176.179 176.300 -0.892 0.000 1.079 97 D CA -0.236 53.377 54.000 -0.645 0.000 0.864 97 D CB 1.080 41.402 40.800 -0.797 0.000 1.048 97 D HN 0.337 nan 8.370 nan 0.000 0.523 98 M N 1.742 120.842 119.600 -0.832 0.000 2.502 98 M HA 0.086 4.566 4.480 -0.000 0.000 0.243 98 M C 1.895 177.418 176.300 -1.295 0.000 1.130 98 M CA 0.052 54.691 55.300 -1.102 0.000 1.055 98 M CB -0.355 31.509 32.600 -1.227 0.000 1.457 98 M HN 0.374 nan 8.290 nan 0.000 0.488 99 A N 0.572 122.894 122.820 -0.831 0.000 1.958 99 A HA -0.217 4.103 4.320 -0.000 0.000 0.221 99 A C 1.800 179.221 177.584 -0.271 0.000 1.178 99 A CA 1.747 53.524 52.037 -0.433 0.000 0.642 99 A CB -0.873 18.142 19.000 0.026 0.000 0.816 99 A HN 0.406 nan 8.150 nan 0.000 0.453 100 Y N -1.675 118.464 120.300 -0.268 0.000 2.114 100 Y HA -0.147 4.403 4.550 -0.000 0.000 0.284 100 Y C 2.188 177.976 175.900 -0.185 0.000 1.143 100 Y CA 0.528 58.533 58.100 -0.159 0.000 1.135 100 Y CB -1.646 36.735 38.460 -0.132 0.000 0.980 100 Y HN 0.354 nan 8.280 nan 0.000 0.499 101 F N -0.242 119.532 119.950 -0.295 0.000 2.095 101 F HA -0.301 4.226 4.527 0.000 0.000 0.298 101 F C 2.138 177.805 175.800 -0.222 0.000 1.104 101 F CA 1.491 59.313 58.000 -0.297 0.000 1.232 101 F CB -0.636 38.092 39.000 -0.454 0.000 0.987 101 F HN -0.007 nan 8.300 nan 0.000 0.475 102 Y N 0.080 120.202 120.300 -0.296 0.000 2.200 102 Y HA -0.200 4.350 4.550 -0.000 0.000 0.290 102 Y C 2.417 178.105 175.900 -0.355 0.000 1.137 102 Y CA 0.883 58.590 58.100 -0.656 0.000 1.163 102 Y CB -1.497 35.852 38.460 -1.852 0.000 0.988 102 Y HN 0.075 nan 8.280 nan 0.000 0.518 103 D N -0.381 120.029 120.400 0.017 0.000 2.117 103 D HA -0.196 4.444 4.640 -0.000 0.000 0.197 103 D C 2.105 178.482 176.300 0.128 0.000 0.987 103 D CA 1.187 55.313 54.000 0.210 0.000 0.829 103 D CB -0.752 40.172 40.800 0.207 0.000 0.961 103 D HN 0.346 nan 8.370 nan 0.000 0.460 104 F N 1.638 121.527 119.950 -0.102 0.000 2.069 104 F HA -0.176 4.351 4.527 0.000 0.000 0.298 104 F C 2.166 177.876 175.800 -0.149 0.000 1.113 104 F CA 1.290 59.196 58.000 -0.157 0.000 1.214 104 F CB -0.369 38.457 39.000 -0.289 0.000 0.978 104 F HN -0.135 nan 8.300 nan 0.000 0.474 105 L N 0.381 121.549 121.223 -0.092 0.000 2.017 105 L HA -0.240 4.100 4.340 -0.000 0.000 0.208 105 L C 2.650 179.466 176.870 -0.089 0.000 1.073 105 L CA 2.004 56.759 54.840 -0.142 0.000 0.745 105 L CB -0.933 41.121 42.059 -0.007 0.000 0.894 105 L HN 0.172 nan 8.230 nan 0.000 0.432 106 K N 0.212 120.629 120.400 0.028 0.000 2.002 106 K HA -0.199 4.121 4.320 -0.000 0.000 0.209 106 K C 1.751 178.371 176.600 0.033 0.000 1.048 106 K CA 1.891 58.240 56.287 0.104 0.000 0.930 106 K CB -0.031 32.648 32.500 0.298 0.000 0.714 106 K HN 0.204 nan 8.250 nan 0.000 0.438 107 D N 0.901 121.308 120.400 0.012 0.000 2.123 107 D HA -0.138 4.502 4.640 -0.000 0.000 0.196 107 D C 1.348 177.588 176.300 -0.099 0.000 0.992 107 D CA 1.196 55.181 54.000 -0.026 0.000 0.833 107 D CB 0.010 40.802 40.800 -0.013 0.000 0.954 107 D HN 0.247 nan 8.370 nan 0.000 0.455 108 K N 0.561 120.831 120.400 -0.217 0.000 2.505 108 K HA 0.023 4.343 4.320 -0.000 0.000 0.192 108 K C 0.181 176.685 176.600 -0.161 0.000 1.025 108 K CA -0.129 56.009 56.287 -0.249 0.000 1.086 108 K CB 0.115 32.319 32.500 -0.494 0.000 0.840 108 K HN 0.038 nan 8.250 nan 0.000 0.514 109 N N 0.779 119.419 118.700 -0.101 0.000 2.735 109 N HA -0.156 4.584 4.740 -0.000 0.000 0.248 109 N C -0.305 175.172 175.510 -0.054 0.000 1.083 109 N CA 0.759 53.777 53.050 -0.052 0.000 0.703 109 N CB -0.404 38.060 38.487 -0.038 0.000 1.005 109 N HN 0.213 nan 8.380 nan 0.000 0.550 110 M N 0.053 119.602 119.600 -0.085 0.000 2.705 110 M HA 0.311 4.791 4.480 -0.000 0.000 0.387 110 M C 0.224 176.527 176.300 0.005 0.000 1.204 110 M CA -0.408 54.858 55.300 -0.057 0.000 0.905 110 M CB -0.057 32.467 32.600 -0.126 0.000 1.394 110 M HN 0.031 nan 8.290 nan 0.000 0.515 111 I N 3.385 123.974 120.570 0.031 0.000 2.741 111 I HA -0.041 4.129 4.170 -0.000 0.000 0.288 111 I C -1.615 174.570 176.117 0.114 0.000 1.192 111 I CA -0.977 60.376 61.300 0.089 0.000 1.426 111 I CB -0.067 37.986 38.000 0.089 0.000 1.367 111 I HN 0.024 nan 8.210 nan 0.000 0.563 112 P HA -0.006 nan 4.420 nan 0.000 0.266 112 P C -0.456 176.935 177.300 0.151 0.000 1.195 112 P CA -0.381 62.816 63.100 0.161 0.000 0.768 112 P CB 0.434 32.268 31.700 0.222 0.000 0.838 113 K N 2.901 123.368 120.400 0.111 0.000 2.472 113 K HA -0.036 4.284 4.320 -0.000 0.000 0.280 113 K C -0.607 176.069 176.600 0.128 0.000 1.028 113 K CA -0.120 56.231 56.287 0.107 0.000 1.045 113 K CB -0.109 32.430 32.500 0.065 0.000 0.902 113 K HN 0.348 nan 8.250 nan 0.000 0.478 114 Y N 5.633 125.941 120.300 0.015 0.000 2.537 114 Y HA 0.149 4.699 4.550 -0.000 0.000 0.339 114 Y C -0.603 175.278 175.900 -0.031 0.000 1.066 114 Y CA 0.100 58.194 58.100 -0.011 0.000 1.357 114 Y CB 0.259 38.727 38.460 0.012 0.000 1.175 114 Y HN 0.442 nan 8.280 nan 0.000 0.525 115 L N 8.452 129.386 121.223 -0.482 0.000 2.333 115 L HA 0.411 4.751 4.340 -0.000 0.000 0.269 115 L C -1.520 175.085 176.870 -0.441 0.000 1.010 115 L CA -2.231 52.409 54.840 -0.332 0.000 0.818 115 L CB 1.914 43.860 42.059 -0.188 0.000 1.306 115 L HN 0.368 nan 8.230 nan 0.000 0.430 116 P HA -0.263 nan 4.420 nan 0.000 0.217 116 P C 1.292 178.488 177.300 -0.174 0.000 1.151 116 P CA 1.398 64.393 63.100 -0.175 0.000 0.849 116 P CB 0.016 31.675 31.700 -0.068 0.000 0.787 117 Y N -0.252 119.899 120.300 -0.248 0.000 2.165 117 Y HA -0.214 4.336 4.550 -0.000 0.000 0.286 117 Y C 2.229 177.956 175.900 -0.288 0.000 1.155 117 Y CA 1.655 59.632 58.100 -0.206 0.000 1.164 117 Y CB -0.884 37.473 38.460 -0.171 0.000 0.978 117 Y HN -0.145 nan 8.280 nan 0.000 0.513 118 M N -0.321 118.917 119.600 -0.604 0.000 2.108 118 M HA -0.213 4.267 4.480 -0.000 0.000 0.261 118 M C 2.139 178.186 176.300 -0.421 0.000 1.066 118 M CA 2.172 56.926 55.300 -0.910 0.000 1.107 118 M CB -0.342 31.532 32.600 -1.211 0.000 1.356 118 M HN 0.221 nan 8.290 nan 0.000 0.406 119 E N 0.716 120.655 120.200 -0.435 0.000 2.106 119 E HA -0.179 4.171 4.350 -0.000 0.000 0.192 119 E C 1.775 178.321 176.600 -0.090 0.000 0.984 119 E CA 1.299 57.640 56.400 -0.098 0.000 0.806 119 E CB -0.030 29.641 29.700 -0.049 0.000 0.750 119 E HN 0.331 nan 8.360 nan 0.000 0.458 120 E N 0.375 120.465 120.200 -0.183 0.000 2.070 120 E HA -0.203 4.147 4.350 -0.000 0.000 0.197 120 E C 2.080 178.588 176.600 -0.154 0.000 1.004 120 E CA 1.186 57.487 56.400 -0.165 0.000 0.805 120 E CB -0.275 29.293 29.700 -0.219 0.000 0.744 120 E HN 0.383 nan 8.360 nan 0.000 0.451 121 I N 1.649 122.087 120.570 -0.220 0.000 2.233 121 I HA -0.175 3.995 4.170 -0.000 0.000 0.243 121 I C 1.844 177.988 176.117 0.046 0.000 1.093 121 I CA 0.858 62.114 61.300 -0.072 0.000 1.380 121 I CB -1.233 36.790 38.000 0.038 0.000 1.067 121 I HN 0.039 nan 8.210 nan 0.000 0.413 122 N N 1.150 119.921 118.700 0.118 0.000 2.364 122 N HA -0.136 4.604 4.740 -0.000 0.000 0.183 122 N C 1.755 177.299 175.510 0.058 0.000 1.022 122 N CA 0.731 53.867 53.050 0.143 0.000 0.883 122 N CB -0.197 38.431 38.487 0.236 0.000 0.965 122 N HN 0.368 nan 8.380 nan 0.000 0.438 123 R N -0.372 120.145 120.500 0.028 0.000 2.299 123 R HA 0.160 4.500 4.340 -0.000 0.000 0.197 123 R C 0.279 176.578 176.300 -0.002 0.000 0.971 123 R CA 0.161 56.265 56.100 0.008 0.000 1.030 123 R CB 0.062 30.363 30.300 0.002 0.000 0.932 123 R HN 0.241 nan 8.270 nan 0.000 0.477 124 M N 0.992 120.591 119.600 -0.001 0.000 2.235 124 M HA 0.182 4.662 4.480 -0.000 0.000 0.351 124 M C 0.216 176.514 176.300 -0.004 0.000 1.178 124 M CA -0.034 55.263 55.300 -0.006 0.000 1.143 124 M CB 0.898 33.492 32.600 -0.010 0.000 1.530 124 M HN -0.193 nan 8.290 nan 0.000 0.461 125 R N 2.081 122.577 120.500 -0.006 0.000 2.734 125 R HA 0.036 4.376 4.340 -0.000 0.000 0.266 125 R C -1.614 174.685 176.300 -0.002 0.000 1.044 125 R CA -0.960 55.137 56.100 -0.005 0.000 1.128 125 R CB -0.259 30.038 30.300 -0.004 0.000 1.010 125 R HN 0.395 nan 8.270 nan 0.000 0.461 126 P HA -0.222 nan 4.420 nan 0.000 0.216 126 P C 0.729 178.028 177.300 -0.002 0.000 1.153 126 P CA 1.649 64.752 63.100 0.006 0.000 0.858 126 P CB 0.068 31.774 31.700 0.010 0.000 0.789 127 A N -0.378 122.443 122.820 0.001 0.000 2.070 127 A HA -0.194 4.126 4.320 -0.000 0.000 0.220 127 A C 1.707 179.278 177.584 -0.023 0.000 1.159 127 A CA 1.924 53.960 52.037 -0.002 0.000 0.656 127 A CB -1.142 17.861 19.000 0.006 0.000 0.800 127 A HN 0.114 nan 8.150 nan 0.000 0.453 128 D N -0.712 119.674 120.400 -0.024 0.000 2.346 128 D HA 0.106 4.746 4.640 -0.000 0.000 0.206 128 D C 0.395 176.666 176.300 -0.049 0.000 1.001 128 D CA 0.101 54.082 54.000 -0.032 0.000 0.871 128 D CB -0.142 40.646 40.800 -0.020 0.000 0.943 128 D HN 0.137 nan 8.370 nan 0.000 0.518 129 V N 4.567 124.450 119.914 -0.052 0.000 2.539 129 V HA -0.001 4.119 4.120 -0.000 0.000 0.300 129 V C -1.899 174.124 176.094 -0.118 0.000 1.019 129 V CA -0.524 61.739 62.300 -0.062 0.000 1.160 129 V CB 0.062 31.857 31.823 -0.046 0.000 0.901 129 V HN 0.054 nan 8.190 nan 0.000 0.481 130 P HA 0.362 nan 4.420 nan 0.000 0.280 130 P C -0.727 176.457 177.300 -0.193 0.000 1.244 130 P CA -0.064 62.959 63.100 -0.128 0.000 0.784 130 P CB 1.573 33.241 31.700 -0.054 0.000 0.913 131 V N -0.037 119.688 119.914 -0.315 0.000 2.864 131 V HA 0.580 4.700 4.120 -0.000 0.000 0.314 131 V C -0.193 175.758 176.094 -0.239 0.000 1.073 131 V CA -1.065 60.990 62.300 -0.409 0.000 0.956 131 V CB 2.384 33.584 31.823 -1.039 0.000 1.023 131 V HN 0.342 nan 8.190 nan 0.000 0.435 132 K N 2.399 122.733 120.400 -0.111 0.000 2.533 132 K HA 0.461 4.781 4.320 -0.000 0.000 0.207 132 K C -1.859 174.813 176.600 0.120 0.000 1.052 132 K CA -0.465 55.816 56.287 -0.010 0.000 1.030 132 K CB 0.641 33.141 32.500 0.000 0.000 1.522 132 K HN 0.836 nan 8.250 nan 0.000 0.543 133 Y N 1.755 122.040 120.300 -0.026 0.000 2.433 133 Y HA 0.146 4.696 4.550 -0.000 0.000 0.337 133 Y C 0.215 176.123 175.900 0.013 0.000 1.026 133 Y CA -0.779 57.367 58.100 0.076 0.000 1.037 133 Y CB 1.710 40.363 38.460 0.322 0.000 1.245 133 Y HN 0.380 nan 8.280 nan 0.000 0.443 134 M N 3.627 122.898 119.600 -0.550 0.000 2.501 134 M HA 0.482 4.962 4.480 -0.000 0.000 0.261 134 M C 0.030 176.002 176.300 -0.546 0.000 1.129 134 M CA 1.607 56.638 55.300 -0.449 0.000 1.126 134 M CB 0.362 32.785 32.600 -0.294 0.000 1.359 134 M HN 0.841 nan 8.290 nan 0.000 0.471 135 G N 0.000 108.202 108.800 -0.997 0.000 5.446 135 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 135 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 135 G CA 0.000 nan 45.100 nan 0.000 0.502 135 G HN 0.000 nan 8.290 nan 0.000 0.925