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 1dps_1_K DATA FIRST_RESID 14 DATA SEQUENCE LLYTRNDVSD SEKKATVELL NRQVIQFIDL SLITKQAHWN MRGANFIAVH DATA SEQUENCE EMLDGFRTAL IDHLDTMAER AVQLGGVALG TTQVINSKTP LKSYPLDIHN DATA SEQUENCE VQDHLKELAD RYAIVANDVR KAIGEAKDDD TADILTAASR DLDKFLWFIE DATA SEQUENCE CNIE 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 14 L HA 0.000 nan 4.340 nan 0.000 0.249 14 L C 0.000 176.885 176.870 0.026 0.000 1.165 14 L CA 0.000 54.847 54.840 0.011 0.000 0.813 14 L CB 0.000 42.063 42.059 0.007 0.000 0.961 15 L N 1.926 123.160 121.223 0.019 0.000 2.395 15 L HA 0.323 4.663 4.340 0.000 0.000 0.269 15 L C -0.349 176.549 176.870 0.045 0.000 1.133 15 L CA -0.382 54.481 54.840 0.040 0.000 0.812 15 L CB 0.527 42.600 42.059 0.022 0.000 1.125 15 L HN 0.457 nan 8.230 nan 0.000 0.452 16 Y N 1.817 122.115 120.300 -0.004 0.000 2.511 16 Y HA 0.249 4.799 4.550 0.000 0.000 0.332 16 Y C 0.252 176.149 175.900 -0.005 0.000 1.177 16 Y CA 0.334 58.431 58.100 -0.004 0.000 1.422 16 Y CB 0.900 39.358 38.460 -0.004 0.000 1.271 16 Y HN 0.569 nan 8.280 nan 0.000 0.550 17 T N 5.751 119.649 114.554 -1.093 0.000 2.942 17 T HA 0.326 4.676 4.350 0.000 0.000 0.327 17 T C 0.359 174.518 174.700 -0.903 0.000 1.360 17 T CA -0.804 60.782 62.100 -0.858 0.000 1.055 17 T CB 1.151 69.811 68.868 -0.347 0.000 1.261 17 T HN 0.815 nan 8.240 nan 0.000 0.485 18 R N 1.517 121.698 120.500 -0.532 0.000 2.280 18 R HA 0.065 4.405 4.340 0.000 0.000 0.207 18 R C 0.980 177.188 176.300 -0.154 0.000 1.043 18 R CA 0.080 56.039 56.100 -0.235 0.000 1.006 18 R CB -0.092 30.163 30.300 -0.076 0.000 0.885 18 R HN 0.472 nan 8.270 nan 0.000 0.467 19 N N 2.600 121.199 118.700 -0.170 0.000 2.411 19 N HA -0.107 4.633 4.740 0.000 0.000 0.265 19 N C -0.153 175.300 175.510 -0.093 0.000 1.266 19 N CA 0.484 53.469 53.050 -0.108 0.000 0.889 19 N CB 0.779 39.203 38.487 -0.106 0.000 1.069 19 N HN 0.167 nan 8.380 nan 0.000 0.476 20 D N 2.805 123.171 120.400 -0.057 0.000 2.336 20 D HA -0.001 4.639 4.640 0.000 0.000 0.228 20 D C 0.143 176.424 176.300 -0.031 0.000 1.120 20 D CA -0.290 53.686 54.000 -0.039 0.000 0.839 20 D CB -0.254 40.533 40.800 -0.021 0.000 0.932 20 D HN 0.080 nan 8.370 nan 0.000 0.509 21 V N 1.879 121.771 119.914 -0.037 0.000 2.694 21 V HA 0.014 4.134 4.120 0.000 0.000 0.306 21 V C 1.275 177.354 176.094 -0.025 0.000 1.054 21 V CA -0.135 62.147 62.300 -0.030 0.000 1.161 21 V CB 0.577 32.380 31.823 -0.033 0.000 0.916 21 V HN 0.480 nan 8.190 nan 0.000 0.490 22 S N 3.233 118.922 115.700 -0.018 0.000 2.566 22 S HA -0.019 4.451 4.470 0.000 0.000 0.280 22 S C 0.838 175.431 174.600 -0.012 0.000 1.343 22 S CA -0.123 58.070 58.200 -0.012 0.000 1.036 22 S CB 0.508 63.703 63.200 -0.008 0.000 0.866 22 S HN 0.722 nan 8.310 nan 0.000 0.526 23 D N 1.647 122.043 120.400 -0.006 0.000 2.149 23 D HA -0.114 4.526 4.640 0.000 0.000 0.198 23 D C 2.279 178.575 176.300 -0.006 0.000 0.990 23 D CA 1.946 55.944 54.000 -0.004 0.000 0.839 23 D CB -0.696 40.107 40.800 0.004 0.000 0.948 23 D HN 0.748 nan 8.370 nan 0.000 0.460 24 S N -0.007 115.690 115.700 -0.006 0.000 2.383 24 S HA -0.163 4.308 4.470 0.000 0.000 0.227 24 S C 1.958 176.552 174.600 -0.010 0.000 1.026 24 S CA 1.248 59.444 58.200 -0.006 0.000 0.981 24 S CB -0.148 63.050 63.200 -0.005 0.000 0.818 24 S HN 0.238 nan 8.310 nan 0.000 0.472 25 E N 1.098 121.290 120.200 -0.012 0.000 2.107 25 E HA -0.060 4.290 4.350 0.000 0.000 0.191 25 E C 2.093 178.681 176.600 -0.019 0.000 0.982 25 E CA 0.875 57.265 56.400 -0.016 0.000 0.809 25 E CB -0.051 29.639 29.700 -0.017 0.000 0.756 25 E HN 0.580 nan 8.360 nan 0.000 0.459 26 K N 0.467 120.855 120.400 -0.020 0.000 2.009 26 K HA -0.175 4.145 4.320 0.000 0.000 0.210 26 K C 2.160 178.748 176.600 -0.020 0.000 1.049 26 K CA 1.734 58.007 56.287 -0.024 0.000 0.929 26 K CB -0.048 32.436 32.500 -0.026 0.000 0.714 26 K HN 0.017 nan 8.250 nan 0.000 0.440 27 K N 0.337 120.728 120.400 -0.015 0.000 2.057 27 K HA -0.108 4.212 4.320 0.000 0.000 0.207 27 K C 2.202 178.794 176.600 -0.013 0.000 1.049 27 K CA 1.265 57.545 56.287 -0.012 0.000 0.931 27 K CB -0.136 32.360 32.500 -0.008 0.000 0.714 27 K HN 0.138 nan 8.250 nan 0.000 0.440 28 A N 0.953 123.764 122.820 -0.014 0.000 1.930 28 A HA -0.125 4.195 4.320 0.000 0.000 0.217 28 A C 2.178 179.750 177.584 -0.019 0.000 1.175 28 A CA 1.844 53.872 52.037 -0.014 0.000 0.627 28 A CB -0.793 18.198 19.000 -0.014 0.000 0.815 28 A HN 0.240 nan 8.150 nan 0.000 0.443 29 T N -0.437 114.104 114.554 -0.022 0.000 2.812 29 T HA -0.077 4.273 4.350 0.000 0.000 0.264 29 T C 1.875 176.556 174.700 -0.030 0.000 1.042 29 T CA 1.401 63.484 62.100 -0.028 0.000 1.140 29 T CB -0.371 68.478 68.868 -0.031 0.000 0.870 29 T HN 0.139 nan 8.240 nan 0.000 0.445 30 V N 2.047 121.945 119.914 -0.027 0.000 2.343 30 V HA -0.152 3.968 4.120 0.000 0.000 0.247 30 V C 2.671 178.751 176.094 -0.023 0.000 1.051 30 V CA 1.568 63.852 62.300 -0.026 0.000 1.036 30 V CB -0.539 31.271 31.823 -0.021 0.000 0.654 30 V HN 0.422 nan 8.190 nan 0.000 0.451 31 E N 0.009 120.198 120.200 -0.018 0.000 2.077 31 E HA -0.198 4.152 4.350 0.000 0.000 0.193 31 E C 2.120 178.710 176.600 -0.017 0.000 0.989 31 E CA 1.118 57.510 56.400 -0.014 0.000 0.800 31 E CB -0.621 29.073 29.700 -0.010 0.000 0.746 31 E HN 0.574 nan 8.360 nan 0.000 0.452 32 L N 0.392 121.602 121.223 -0.021 0.000 2.017 32 L HA -0.158 4.182 4.340 0.000 0.000 0.208 32 L C 2.386 179.235 176.870 -0.035 0.000 1.073 32 L CA 1.103 55.928 54.840 -0.024 0.000 0.745 32 L CB -0.184 41.859 42.059 -0.028 0.000 0.894 32 L HN 0.092 nan 8.230 nan 0.000 0.432 33 L N -0.057 121.138 121.223 -0.046 0.000 2.083 33 L HA -0.217 4.123 4.340 0.000 0.000 0.209 33 L C 2.331 179.165 176.870 -0.060 0.000 1.083 33 L CA 0.975 55.774 54.840 -0.068 0.000 0.752 33 L CB -0.716 41.302 42.059 -0.069 0.000 0.899 33 L HN 0.364 nan 8.230 nan 0.000 0.433 34 N N -0.098 118.580 118.700 -0.036 0.000 2.244 34 N HA -0.135 4.605 4.740 0.000 0.000 0.183 34 N C 1.926 177.431 175.510 -0.008 0.000 1.016 34 N CA 0.943 53.980 53.050 -0.022 0.000 0.866 34 N CB -0.107 38.372 38.487 -0.013 0.000 0.980 34 N HN 0.256 nan 8.380 nan 0.000 0.430 35 R N 0.575 121.071 120.500 -0.005 0.000 2.081 35 R HA -0.043 4.297 4.340 0.000 0.000 0.235 35 R C 1.856 178.175 176.300 0.032 0.000 1.131 35 R CA 0.981 57.088 56.100 0.012 0.000 0.960 35 R CB -0.022 30.283 30.300 0.009 0.000 0.856 35 R HN 0.305 nan 8.270 nan 0.000 0.436 36 Q N 0.122 119.927 119.800 0.009 0.000 2.079 36 Q HA -0.091 4.249 4.340 0.000 0.000 0.200 36 Q C 2.307 178.332 176.000 0.042 0.000 0.974 36 Q CA 1.096 56.914 55.803 0.026 0.000 0.840 36 Q CB -0.480 28.179 28.738 -0.132 0.000 0.898 36 Q HN 0.166 nan 8.270 nan 0.000 0.430 37 V N 1.407 121.300 119.914 -0.035 0.000 2.287 37 V HA -0.275 3.845 4.120 0.000 0.000 0.248 37 V C 2.376 178.514 176.094 0.074 0.000 1.053 37 V CA 1.587 63.883 62.300 -0.008 0.000 1.027 37 V CB -0.600 31.207 31.823 -0.026 0.000 0.646 37 V HN 0.260 nan 8.190 nan 0.000 0.447 38 I N 0.395 121.001 120.570 0.060 0.000 2.127 38 I HA -0.359 3.811 4.170 0.000 0.000 0.241 38 I C 2.835 179.000 176.117 0.080 0.000 1.075 38 I CA 2.353 63.688 61.300 0.059 0.000 1.334 38 I CB -0.471 37.553 38.000 0.040 0.000 1.040 38 I HN 0.513 nan 8.210 nan 0.000 0.405 39 Q N -0.003 119.861 119.800 0.107 0.000 2.230 39 Q HA -0.173 4.167 4.340 0.000 0.000 0.202 39 Q C 2.108 178.148 176.000 0.065 0.000 0.963 39 Q CA 1.454 57.300 55.803 0.073 0.000 0.866 39 Q CB -0.472 28.296 28.738 0.049 0.000 0.931 39 Q HN 0.333 nan 8.270 nan 0.000 0.452 40 F N 1.440 121.357 119.950 -0.055 0.000 2.163 40 F HA 0.000 4.527 4.527 -0.000 0.000 0.297 40 F C 2.100 177.871 175.800 -0.048 0.000 1.094 40 F CA 0.700 58.664 58.000 -0.059 0.000 1.290 40 F CB -0.143 38.840 39.000 -0.028 0.000 1.017 40 F HN 0.005 nan 8.300 nan 0.000 0.483 41 I N -0.326 120.339 120.570 0.157 0.000 2.179 41 I HA -0.302 3.868 4.170 0.000 0.000 0.242 41 I C 2.223 178.351 176.117 0.020 0.000 1.088 41 I CA 1.709 63.054 61.300 0.075 0.000 1.357 41 I CB -0.426 37.610 38.000 0.060 0.000 1.051 41 I HN 0.051 nan 8.210 nan 0.000 0.409 42 D N 0.894 121.300 120.400 0.011 0.000 2.117 42 D HA -0.197 4.443 4.640 0.000 0.000 0.197 42 D C 2.021 178.279 176.300 -0.071 0.000 0.987 42 D CA 1.123 55.113 54.000 -0.016 0.000 0.829 42 D CB -0.056 40.742 40.800 -0.003 0.000 0.961 42 D HN 0.100 nan 8.370 nan 0.000 0.460 43 L N 0.443 121.587 121.223 -0.132 0.000 2.083 43 L HA -0.139 4.201 4.340 0.000 0.000 0.209 43 L C 2.367 179.119 176.870 -0.197 0.000 1.083 43 L CA 2.117 56.811 54.840 -0.244 0.000 0.752 43 L CB -0.902 40.871 42.059 -0.477 0.000 0.899 43 L HN 0.155 nan 8.230 nan 0.000 0.433 44 S N -1.335 114.289 115.700 -0.126 0.000 2.402 44 S HA -0.154 4.316 4.470 0.000 0.000 0.229 44 S C 2.010 176.531 174.600 -0.131 0.000 1.021 44 S CA 1.265 59.409 58.200 -0.094 0.000 0.974 44 S CB -0.779 62.406 63.200 -0.025 0.000 0.800 44 S HN 0.490 nan 8.310 nan 0.000 0.484 45 L N 0.467 121.627 121.223 -0.106 0.000 2.072 45 L HA 0.076 4.416 4.340 0.000 0.000 0.205 45 L C 2.626 179.376 176.870 -0.199 0.000 1.079 45 L CA 1.168 55.940 54.840 -0.114 0.000 0.752 45 L CB -0.558 41.480 42.059 -0.034 0.000 0.906 45 L HN 0.297 nan 8.230 nan 0.000 0.436 46 I N -0.421 120.030 120.570 -0.198 0.000 2.286 46 I HA -0.255 3.915 4.170 0.000 0.000 0.248 46 I C 2.481 178.353 176.117 -0.410 0.000 1.115 46 I CA 1.288 62.390 61.300 -0.329 0.000 1.392 46 I CB -0.348 37.517 38.000 -0.225 0.000 1.065 46 I HN 0.252 nan 8.210 nan 0.000 0.418 47 T N 0.528 114.928 114.554 -0.257 0.000 2.746 47 T HA -0.162 4.188 4.350 0.000 0.000 0.267 47 T C 1.983 176.430 174.700 -0.421 0.000 1.039 47 T CA 1.126 63.100 62.100 -0.209 0.000 1.142 47 T CB -0.062 68.762 68.868 -0.074 0.000 0.866 47 T HN 0.189 nan 8.240 nan 0.000 0.444 48 K N 0.781 120.831 120.400 -0.583 0.000 2.103 48 K HA -0.007 4.313 4.320 0.000 0.000 0.204 48 K C 2.455 178.389 176.600 -1.111 0.000 1.052 48 K CA 0.904 56.573 56.287 -1.030 0.000 0.945 48 K CB -0.340 31.449 32.500 -1.184 0.000 0.722 48 K HN 0.267 nan 8.250 nan 0.000 0.443 49 Q N 1.103 120.502 119.800 -0.668 0.000 2.096 49 Q HA -0.125 4.215 4.340 0.000 0.000 0.204 49 Q C 1.796 177.693 176.000 -0.172 0.000 0.982 49 Q CA 2.179 57.831 55.803 -0.252 0.000 0.850 49 Q CB -0.306 28.324 28.738 -0.180 0.000 0.901 49 Q HN 0.263 nan 8.270 nan 0.000 0.422 50 A N -0.583 122.023 122.820 -0.356 0.000 1.872 50 A HA -0.181 4.139 4.320 0.000 0.000 0.214 50 A C 2.011 179.396 177.584 -0.332 0.000 1.187 50 A CA 1.681 53.518 52.037 -0.333 0.000 0.614 50 A CB -1.185 17.704 19.000 -0.186 0.000 0.826 50 A HN 0.795 nan 8.150 nan 0.000 0.442 51 H N -2.485 116.360 119.070 -0.375 0.000 2.387 51 H HA -0.202 4.354 4.556 0.000 0.000 0.299 51 H C 1.772 177.149 175.328 0.082 0.000 1.099 51 H CA 1.937 57.828 56.048 -0.261 0.000 1.315 51 H CB -0.228 29.239 29.762 -0.492 0.000 1.380 51 H HN 0.576 nan 8.280 nan 0.000 0.513 52 W N 1.029 122.378 121.300 0.082 0.000 2.388 52 W HA -0.001 4.660 4.660 0.000 0.000 0.294 52 W C 1.084 177.650 176.519 0.079 0.000 1.212 52 W CA 0.552 57.941 57.345 0.073 0.000 1.271 52 W CB -0.490 29.042 29.460 0.119 0.000 1.126 52 W HN 0.384 nan 8.180 nan 0.000 0.535 53 N N 0.270 119.139 118.700 0.282 0.000 2.276 53 N HA 0.063 4.803 4.740 0.000 0.000 0.212 53 N C 0.352 175.994 175.510 0.221 0.000 1.127 53 N CA 0.241 53.443 53.050 0.254 0.000 0.834 53 N CB -0.020 38.649 38.487 0.304 0.000 1.014 53 N HN 0.218 nan 8.380 nan 0.000 0.491 54 M N 0.166 119.833 119.600 0.111 0.000 2.528 54 M HA 0.577 5.057 4.480 0.000 0.000 0.318 54 M C -0.346 176.079 176.300 0.209 0.000 1.195 54 M CA -0.680 54.739 55.300 0.198 0.000 1.000 54 M CB 1.953 34.627 32.600 0.123 0.000 1.615 54 M HN -0.117 nan 8.290 nan 0.000 0.469 55 R N 0.490 121.100 120.500 0.183 0.000 2.664 55 R HA 0.912 5.252 4.340 0.000 0.000 0.266 55 R C -0.642 175.698 176.300 0.067 0.000 1.046 55 R CA -0.608 55.478 56.100 -0.025 0.000 0.885 55 R CB 1.101 31.315 30.300 -0.143 0.000 1.254 55 R HN 1.281 nan 8.270 nan 0.000 0.465 56 G N 0.290 109.103 108.800 0.022 0.000 2.331 56 G HA2 0.330 4.290 3.960 0.000 0.000 0.479 56 G HA3 0.330 4.290 3.960 0.000 0.000 0.479 56 G C -0.893 174.055 174.900 0.081 0.000 1.262 56 G CA -0.466 44.662 45.100 0.047 0.000 1.029 56 G HN 1.005 nan 8.290 nan 0.000 0.487 57 A N -0.172 122.683 122.820 0.059 0.000 2.565 57 A HA 0.450 4.770 4.320 0.000 0.000 0.237 57 A C 1.361 178.984 177.584 0.065 0.000 1.053 57 A CA 1.867 53.934 52.037 0.051 0.000 0.755 57 A CB -0.273 18.744 19.000 0.029 0.000 0.980 57 A HN 2.605 nan 8.150 nan 0.000 0.506 58 N N 0.016 118.746 118.700 0.050 0.000 2.741 58 N HA -0.242 4.498 4.740 0.000 0.000 0.250 58 N C 0.039 175.570 175.510 0.036 0.000 1.115 58 N CA 1.480 54.541 53.050 0.019 0.000 0.724 58 N CB -1.852 36.624 38.487 -0.018 0.000 1.090 58 N HN 0.826 nan 8.380 nan 0.000 0.558 59 F N 0.618 120.545 119.950 -0.039 0.000 2.046 59 F HA -0.079 4.448 4.527 0.000 0.000 0.297 59 F C 2.078 177.851 175.800 -0.045 0.000 1.123 59 F CA 1.922 59.895 58.000 -0.045 0.000 1.199 59 F CB -0.677 38.283 39.000 -0.067 0.000 0.972 59 F HN 0.193 nan 8.300 nan 0.000 0.474 60 I N 1.052 121.419 120.570 -0.338 0.000 2.163 60 I HA -0.190 3.980 4.170 0.000 0.000 0.243 60 I C 2.428 178.342 176.117 -0.337 0.000 1.085 60 I CA 1.810 62.817 61.300 -0.487 0.000 1.347 60 I CB -1.195 36.735 38.000 -0.115 0.000 1.044 60 I HN 0.254 nan 8.210 nan 0.000 0.408 61 A N -0.730 121.958 122.820 -0.219 0.000 1.930 61 A HA -0.110 4.210 4.320 0.000 0.000 0.217 61 A C 2.363 179.797 177.584 -0.250 0.000 1.175 61 A CA 1.897 53.813 52.037 -0.202 0.000 0.627 61 A CB -1.069 17.831 19.000 -0.167 0.000 0.815 61 A HN 0.316 nan 8.150 nan 0.000 0.443 62 V N -0.741 119.022 119.914 -0.251 0.000 2.379 62 V HA -0.227 3.893 4.120 0.000 0.000 0.245 62 V C 2.419 178.345 176.094 -0.279 0.000 1.044 62 V CA 2.316 64.463 62.300 -0.255 0.000 1.036 62 V CB -0.960 30.764 31.823 -0.165 0.000 0.664 62 V HN 0.837 nan 8.190 nan 0.000 0.453 63 H N 0.851 119.639 119.070 -0.470 0.000 2.319 63 H HA -0.193 4.363 4.556 0.000 0.000 0.299 63 H C 2.284 177.494 175.328 -0.196 0.000 1.092 63 H CA 2.430 58.214 56.048 -0.440 0.000 1.302 63 H CB 0.032 29.205 29.762 -0.981 0.000 1.373 63 H HN 0.517 nan 8.280 nan 0.000 0.497 64 E N -0.272 119.804 120.200 -0.207 0.000 2.106 64 E HA -0.171 4.179 4.350 0.000 0.000 0.192 64 E C 2.361 178.775 176.600 -0.311 0.000 0.984 64 E CA 0.953 57.230 56.400 -0.205 0.000 0.806 64 E CB -0.110 29.509 29.700 -0.136 0.000 0.750 64 E HN 0.550 nan 8.360 nan 0.000 0.458 65 M N 0.854 120.219 119.600 -0.391 0.000 2.080 65 M HA -0.196 4.284 4.480 0.000 0.000 0.260 65 M C 2.042 177.753 176.300 -0.982 0.000 1.068 65 M CA 1.535 56.477 55.300 -0.597 0.000 1.109 65 M CB -0.018 32.230 32.600 -0.586 0.000 1.342 65 M HN 0.106 nan 8.290 nan 0.000 0.405 66 L N 0.051 120.789 121.223 -0.808 0.000 2.131 66 L HA -0.228 4.112 4.340 0.000 0.000 0.210 66 L C 2.083 178.601 176.870 -0.587 0.000 1.092 66 L CA 1.523 55.910 54.840 -0.753 0.000 0.759 66 L CB -0.909 40.880 42.059 -0.449 0.000 0.903 66 L HN 0.390 nan 8.230 nan 0.000 0.435 67 D N 0.177 120.239 120.400 -0.563 0.000 2.117 67 D HA -0.156 4.484 4.640 0.000 0.000 0.197 67 D C 2.173 178.292 176.300 -0.302 0.000 0.987 67 D CA 1.425 55.123 54.000 -0.503 0.000 0.829 67 D CB -0.056 40.507 40.800 -0.396 0.000 0.961 67 D HN 0.201 nan 8.370 nan 0.000 0.460 68 G N -0.736 107.895 108.800 -0.283 0.000 2.422 68 G HA2 -0.230 3.730 3.960 0.000 0.000 0.218 68 G HA3 -0.230 3.730 3.960 0.000 0.000 0.218 68 G C 1.317 176.185 174.900 -0.054 0.000 1.146 68 G CA 0.453 45.469 45.100 -0.139 0.000 0.769 68 G HN 0.214 nan 8.290 nan 0.000 0.547 69 F N 1.087 120.785 119.950 -0.421 0.000 2.126 69 F HA 0.026 4.553 4.527 -0.000 0.000 0.299 69 F C 2.640 178.314 175.800 -0.210 0.000 1.096 69 F CA 0.784 58.433 58.000 -0.585 0.000 1.255 69 F CB -0.796 37.849 39.000 -0.591 0.000 0.997 69 F HN 0.089 nan 8.300 nan 0.000 0.479 70 R N 0.620 121.120 120.500 -0.000 0.000 2.091 70 R HA -0.145 4.195 4.340 0.000 0.000 0.238 70 R C 1.978 178.285 176.300 0.013 0.000 1.136 70 R CA 2.000 58.081 56.100 -0.032 0.000 0.959 70 R CB -0.907 29.294 30.300 -0.165 0.000 0.856 70 R HN 0.216 nan 8.270 nan 0.000 0.437 71 T N 0.993 115.545 114.554 -0.002 0.000 2.684 71 T HA -0.120 4.230 4.350 0.000 0.000 0.267 71 T C 1.847 176.587 174.700 0.067 0.000 1.036 71 T CA 1.719 63.831 62.100 0.020 0.000 1.148 71 T CB -0.353 68.519 68.868 0.006 0.000 0.863 71 T HN 0.451 nan 8.240 nan 0.000 0.436 72 A N 1.128 124.030 122.820 0.137 0.000 1.902 72 A HA 0.014 4.334 4.320 0.000 0.000 0.217 72 A C 2.320 180.064 177.584 0.267 0.000 1.181 72 A CA 1.191 53.353 52.037 0.208 0.000 0.623 72 A CB -0.848 18.446 19.000 0.490 0.000 0.818 72 A HN 0.477 nan 8.150 nan 0.000 0.443 73 L N 0.104 121.524 121.223 0.327 0.000 2.046 73 L HA -0.191 4.149 4.340 0.000 0.000 0.208 73 L C 2.630 179.675 176.870 0.291 0.000 1.077 73 L CA 1.719 56.783 54.840 0.373 0.000 0.747 73 L CB -0.698 41.487 42.059 0.210 0.000 0.896 73 L HN 0.676 nan 8.230 nan 0.000 0.432 74 I N -2.986 117.673 120.570 0.149 0.000 2.493 74 I HA -0.185 3.985 4.170 0.000 0.000 0.254 74 I C 1.690 177.838 176.117 0.052 0.000 1.160 74 I CA 1.345 62.700 61.300 0.093 0.000 1.445 74 I CB -0.517 37.513 38.000 0.049 0.000 1.086 74 I HN 0.160 nan 8.210 nan 0.000 0.433 75 D N 0.988 121.395 120.400 0.011 0.000 2.123 75 D HA -0.146 4.494 4.640 0.000 0.000 0.200 75 D C 2.218 178.462 176.300 -0.094 0.000 0.976 75 D CA 1.313 55.270 54.000 -0.072 0.000 0.831 75 D CB -0.387 40.329 40.800 -0.139 0.000 0.974 75 D HN 0.486 nan 8.370 nan 0.000 0.469 76 H N 0.481 119.579 119.070 0.048 0.000 2.326 76 H HA -0.064 4.492 4.556 -0.000 0.000 0.301 76 H C 2.372 177.603 175.328 -0.163 0.000 1.081 76 H CA 1.061 57.086 56.048 -0.038 0.000 1.334 76 H CB -0.359 29.422 29.762 0.030 0.000 1.385 76 H HN 0.192 nan 8.280 nan 0.000 0.504 77 L N 0.243 121.469 121.223 0.005 0.000 2.131 77 L HA -0.049 4.291 4.340 0.000 0.000 0.210 77 L C 1.638 178.472 176.870 -0.061 0.000 1.092 77 L CA 1.789 56.569 54.840 -0.101 0.000 0.759 77 L CB -0.444 41.633 42.059 0.030 0.000 0.903 77 L HN -0.151 nan 8.230 nan 0.000 0.435 78 D N 0.254 120.640 120.400 -0.023 0.000 2.117 78 D HA -0.140 4.500 4.640 0.000 0.000 0.198 78 D C 2.188 178.464 176.300 -0.040 0.000 0.982 78 D CA 1.898 55.883 54.000 -0.026 0.000 0.828 78 D CB -0.343 40.447 40.800 -0.017 0.000 0.967 78 D HN 0.431 nan 8.370 nan 0.000 0.464 79 T N 0.657 115.184 114.554 -0.045 0.000 2.746 79 T HA -0.127 4.223 4.350 0.000 0.000 0.267 79 T C 2.108 176.770 174.700 -0.063 0.000 1.039 79 T CA 0.992 63.065 62.100 -0.045 0.000 1.142 79 T CB -0.121 68.730 68.868 -0.029 0.000 0.866 79 T HN 0.154 nan 8.240 nan 0.000 0.444 80 M N 0.748 120.290 119.600 -0.098 0.000 2.099 80 M HA 0.004 4.484 4.480 0.000 0.000 0.262 80 M C 2.839 179.087 176.300 -0.087 0.000 1.067 80 M CA 1.479 56.706 55.300 -0.122 0.000 1.124 80 M CB -0.426 32.047 32.600 -0.211 0.000 1.353 80 M HN 0.292 nan 8.290 nan 0.000 0.410 81 A N 0.366 123.143 122.820 -0.073 0.000 1.902 81 A HA -0.193 4.127 4.320 0.000 0.000 0.217 81 A C 1.923 179.483 177.584 -0.040 0.000 1.181 81 A CA 1.846 53.854 52.037 -0.049 0.000 0.623 81 A CB -0.729 18.250 19.000 -0.035 0.000 0.818 81 A HN 0.531 nan 8.150 nan 0.000 0.443 82 E N -1.066 119.110 120.200 -0.039 0.000 2.110 82 E HA -0.219 4.131 4.350 0.000 0.000 0.193 82 E C 2.296 178.874 176.600 -0.037 0.000 0.988 82 E CA 1.227 57.607 56.400 -0.034 0.000 0.804 82 E CB -0.115 29.567 29.700 -0.031 0.000 0.745 82 E HN 0.457 nan 8.360 nan 0.000 0.458 83 R N 1.195 121.669 120.500 -0.044 0.000 2.081 83 R HA -0.093 4.247 4.340 0.000 0.000 0.235 83 R C 2.005 178.279 176.300 -0.044 0.000 1.131 83 R CA 1.674 57.747 56.100 -0.045 0.000 0.960 83 R CB -0.753 29.517 30.300 -0.051 0.000 0.856 83 R HN 0.149 nan 8.270 nan 0.000 0.436 84 A N 0.163 122.956 122.820 -0.044 0.000 1.883 84 A HA -0.161 4.159 4.320 0.000 0.000 0.217 84 A C 2.281 179.844 177.584 -0.034 0.000 1.186 84 A CA 2.212 54.226 52.037 -0.039 0.000 0.624 84 A CB -1.100 17.877 19.000 -0.038 0.000 0.822 84 A HN 0.345 nan 8.150 nan 0.000 0.444 85 V N -2.556 117.339 119.914 -0.032 0.000 2.667 85 V HA -0.229 3.891 4.120 0.000 0.000 0.252 85 V C 2.046 178.118 176.094 -0.036 0.000 1.065 85 V CA 2.135 64.418 62.300 -0.029 0.000 1.083 85 V CB -1.127 30.683 31.823 -0.023 0.000 0.692 85 V HN 0.589 nan 8.190 nan 0.000 0.468 86 Q N 0.444 120.221 119.800 -0.039 0.000 2.170 86 Q HA 0.066 4.406 4.340 0.000 0.000 0.203 86 Q C 1.953 177.919 176.000 -0.057 0.000 0.976 86 Q CA 1.707 57.481 55.803 -0.047 0.000 0.858 86 Q CB -0.262 28.450 28.738 -0.044 0.000 0.907 86 Q HN 0.631 nan 8.270 nan 0.000 0.433 87 L N -0.762 120.431 121.223 -0.050 0.000 2.627 87 L HA 0.176 4.516 4.340 0.000 0.000 0.232 87 L C 0.933 177.773 176.870 -0.051 0.000 1.150 87 L CA 0.317 55.126 54.840 -0.052 0.000 0.917 87 L CB -0.071 41.962 42.059 -0.043 0.000 1.104 87 L HN 0.416 nan 8.230 nan 0.000 0.445 88 G N -0.363 108.406 108.800 -0.050 0.000 2.157 88 G HA2 -0.217 3.743 3.960 0.000 0.000 0.248 88 G HA3 -0.217 3.743 3.960 0.000 0.000 0.248 88 G C 0.506 175.393 174.900 -0.023 0.000 0.979 88 G CA -0.148 44.928 45.100 -0.040 0.000 0.650 88 G HN 0.520 nan 8.290 nan 0.000 0.529 89 G N -1.342 107.444 108.800 -0.023 0.000 2.535 89 G HA2 0.645 4.605 3.960 0.000 0.000 0.303 89 G HA3 0.645 4.605 3.960 0.000 0.000 0.303 89 G C -0.347 174.546 174.900 -0.013 0.000 1.237 89 G CA -0.029 45.062 45.100 -0.016 0.000 0.986 89 G HN 0.925 nan 8.290 nan 0.000 0.494 90 V N 0.750 120.658 119.914 -0.009 0.000 2.357 90 V HA 0.571 4.691 4.120 0.000 0.000 0.284 90 V C 0.654 176.743 176.094 -0.009 0.000 1.018 90 V CA -0.808 61.488 62.300 -0.006 0.000 0.841 90 V CB 0.856 32.678 31.823 -0.002 0.000 0.991 90 V HN 1.007 nan 8.190 nan 0.000 0.437 91 A N 6.624 129.438 122.820 -0.010 0.000 2.409 91 A HA 0.697 5.017 4.320 0.000 0.000 0.262 91 A C -0.422 177.159 177.584 -0.005 0.000 1.113 91 A CA -0.120 51.910 52.037 -0.012 0.000 0.790 91 A CB 0.063 19.053 19.000 -0.016 0.000 1.046 91 A HN 0.820 nan 8.150 nan 0.000 0.496 92 L N 2.881 124.102 121.223 -0.003 0.000 2.298 92 L HA 0.606 4.946 4.340 0.000 0.000 0.284 92 L C 0.895 177.770 176.870 0.008 0.000 1.013 92 L CA -0.138 54.703 54.840 0.003 0.000 0.824 92 L CB 1.933 43.995 42.059 0.005 0.000 1.221 92 L HN 0.867 nan 8.230 nan 0.000 0.418 93 G N 0.687 109.494 108.800 0.011 0.000 4.658 93 G HA2 0.134 4.094 3.960 0.000 0.000 0.279 93 G HA3 0.134 4.094 3.960 0.000 0.000 0.279 93 G C 0.226 175.138 174.900 0.021 0.000 0.997 93 G CA -0.042 45.068 45.100 0.017 0.000 0.765 93 G HN 0.509 nan 8.290 nan 0.000 0.442 94 T N -2.861 111.705 114.554 0.019 0.000 2.899 94 T HA 0.361 4.711 4.350 0.000 0.000 0.284 94 T C 1.595 176.310 174.700 0.024 0.000 1.004 94 T CA 0.357 62.470 62.100 0.021 0.000 1.043 94 T CB 1.625 70.504 68.868 0.018 0.000 1.013 94 T HN -0.134 nan 8.240 nan 0.000 0.518 95 T N 1.538 116.108 114.554 0.027 0.000 2.699 95 T HA -0.174 4.176 4.350 0.000 0.000 0.268 95 T C 2.052 176.768 174.700 0.027 0.000 1.036 95 T CA 1.882 64.000 62.100 0.030 0.000 1.147 95 T CB -0.398 68.490 68.868 0.032 0.000 0.862 95 T HN 0.667 nan 8.240 nan 0.000 0.446 96 Q N 0.394 120.208 119.800 0.024 0.000 2.084 96 Q HA -0.017 4.323 4.340 0.000 0.000 0.202 96 Q C 2.527 178.539 176.000 0.021 0.000 0.978 96 Q CA 0.980 56.796 55.803 0.022 0.000 0.844 96 Q CB -0.701 28.048 28.738 0.019 0.000 0.898 96 Q HN 0.349 nan 8.270 nan 0.000 0.426 97 V N 0.321 120.246 119.914 0.020 0.000 2.307 97 V HA -0.230 3.890 4.120 0.000 0.000 0.245 97 V C 2.019 178.125 176.094 0.021 0.000 1.045 97 V CA 1.586 63.897 62.300 0.018 0.000 1.024 97 V CB -0.469 31.364 31.823 0.017 0.000 0.651 97 V HN 0.322 nan 8.190 nan 0.000 0.449 98 I N 0.601 121.186 120.570 0.024 0.000 2.179 98 I HA -0.263 3.907 4.170 0.000 0.000 0.242 98 I C 2.507 178.641 176.117 0.028 0.000 1.088 98 I CA 1.923 63.240 61.300 0.027 0.000 1.357 98 I CB -0.602 37.416 38.000 0.030 0.000 1.051 98 I HN 0.411 nan 8.210 nan 0.000 0.409 99 N N 0.191 118.908 118.700 0.028 0.000 2.166 99 N HA -0.224 4.516 4.740 0.000 0.000 0.186 99 N C 1.983 177.508 175.510 0.026 0.000 1.019 99 N CA 1.756 54.823 53.050 0.030 0.000 0.856 99 N CB 0.071 38.577 38.487 0.031 0.000 0.993 99 N HN 0.279 nan 8.380 nan 0.000 0.426 100 S N -0.060 115.654 115.700 0.023 0.000 2.414 100 S HA 0.053 4.523 4.470 0.000 0.000 0.227 100 S C 1.486 176.097 174.600 0.018 0.000 1.022 100 S CA 0.760 58.971 58.200 0.019 0.000 0.958 100 S CB 0.106 63.317 63.200 0.017 0.000 0.797 100 S HN 0.338 nan 8.310 nan 0.000 0.493 101 K N 0.531 120.943 120.400 0.019 0.000 2.373 101 K HA 0.149 4.469 4.320 0.000 0.000 0.200 101 K C 0.418 177.030 176.600 0.020 0.000 1.054 101 K CA -0.043 56.255 56.287 0.019 0.000 1.065 101 K CB 0.551 33.062 32.500 0.017 0.000 0.886 101 K HN 0.220 nan 8.250 nan 0.000 0.546 102 T N 3.101 117.669 114.554 0.023 0.000 2.928 102 T HA 0.054 4.404 4.350 0.000 0.000 0.305 102 T C -1.555 173.157 174.700 0.020 0.000 1.035 102 T CA -1.204 60.910 62.100 0.023 0.000 1.145 102 T CB 0.751 69.634 68.868 0.024 0.000 0.963 102 T HN 0.047 nan 8.240 nan 0.000 0.545 103 P HA 0.195 nan 4.420 nan 0.000 0.255 103 P C -0.045 177.264 177.300 0.015 0.000 1.248 103 P CA 0.110 63.219 63.100 0.014 0.000 0.807 103 P CB 0.227 31.934 31.700 0.011 0.000 1.150 104 L N 0.797 122.030 121.223 0.017 0.000 2.292 104 L HA 0.318 4.658 4.340 0.000 0.000 0.284 104 L C 0.919 177.814 176.870 0.042 0.000 1.065 104 L CA -0.820 54.036 54.840 0.027 0.000 0.806 104 L CB 0.968 43.039 42.059 0.021 0.000 1.175 104 L HN -0.125 nan 8.230 nan 0.000 0.431 105 K N 2.294 122.721 120.400 0.045 0.000 2.401 105 K HA 0.039 4.359 4.320 0.000 0.000 0.278 105 K C 0.321 176.960 176.600 0.064 0.000 1.018 105 K CA -0.173 56.139 56.287 0.041 0.000 0.981 105 K CB 0.837 33.351 32.500 0.024 0.000 0.933 105 K HN 0.578 nan 8.250 nan 0.000 0.477 106 S N 3.471 119.204 115.700 0.055 0.000 2.702 106 S HA -0.166 4.304 4.470 0.000 0.000 0.314 106 S C -0.615 174.035 174.600 0.084 0.000 1.244 106 S CA -0.098 58.148 58.200 0.077 0.000 1.058 106 S CB -0.105 63.125 63.200 0.050 0.000 0.783 106 S HN 0.452 nan 8.310 nan 0.000 0.503 107 Y N 7.362 127.682 120.300 0.033 0.000 2.359 107 Y HA 0.336 4.886 4.550 0.000 0.000 0.330 107 Y C -1.673 174.249 175.900 0.035 0.000 1.143 107 Y CA -1.935 56.189 58.100 0.040 0.000 1.318 107 Y CB 0.552 39.047 38.460 0.058 0.000 1.234 107 Y HN 0.529 nan 8.280 nan 0.000 0.522 108 P HA 0.007 nan 4.420 nan 0.000 0.267 108 P C -0.023 177.227 177.300 -0.083 0.000 1.209 108 P CA 0.428 63.366 63.100 -0.269 0.000 0.763 108 P CB 0.829 32.301 31.700 -0.381 0.000 0.816 109 L N 1.962 123.193 121.223 0.013 0.000 2.592 109 L HA 0.049 4.389 4.340 0.000 0.000 0.227 109 L C 1.072 177.959 176.870 0.029 0.000 1.127 109 L CA 0.521 55.414 54.840 0.088 0.000 0.884 109 L CB -0.418 41.701 42.059 0.101 0.000 1.065 109 L HN 0.363 nan 8.230 nan 0.000 0.457 110 D N 0.571 120.942 120.400 -0.049 0.000 2.462 110 D HA 0.120 4.760 4.640 0.000 0.000 0.221 110 D C 0.442 176.621 176.300 -0.201 0.000 1.173 110 D CA -0.255 53.706 54.000 -0.067 0.000 0.831 110 D CB -0.160 40.633 40.800 -0.012 0.000 1.001 110 D HN 0.364 nan 8.370 nan 0.000 0.499 111 I N -2.793 117.571 120.570 -0.343 0.000 2.577 111 I HA 0.477 4.647 4.170 0.000 0.000 0.305 111 I C 0.266 176.005 176.117 -0.631 0.000 0.986 111 I CA -0.731 60.315 61.300 -0.424 0.000 1.189 111 I CB 1.712 39.439 38.000 -0.455 0.000 1.355 111 I HN -0.243 nan 8.210 nan 0.000 0.476 112 H N 2.276 121.371 119.070 0.041 0.000 2.602 112 H HA 0.172 4.728 4.556 -0.000 0.000 0.222 112 H C 0.092 175.564 175.328 0.240 0.000 0.886 112 H CA -0.180 56.001 56.048 0.222 0.000 1.008 112 H CB 0.091 29.927 29.762 0.123 0.000 1.380 112 H HN 0.717 nan 8.280 nan 0.000 0.417 113 N N 1.845 120.672 118.700 0.212 0.000 2.357 113 N HA -0.074 4.666 4.740 0.000 0.000 0.257 113 N C 1.445 177.088 175.510 0.222 0.000 1.250 113 N CA 0.010 53.160 53.050 0.167 0.000 0.862 113 N CB 1.105 39.643 38.487 0.085 0.000 1.066 113 N HN -0.138 nan 8.380 nan 0.000 0.468 114 V N 2.583 122.625 119.914 0.214 0.000 2.317 114 V HA -0.305 3.815 4.120 0.000 0.000 0.251 114 V C 2.227 178.417 176.094 0.159 0.000 1.065 114 V CA 1.641 64.068 62.300 0.211 0.000 1.049 114 V CB -0.601 31.314 31.823 0.154 0.000 0.651 114 V HN 0.763 nan 8.190 nan 0.000 0.450 115 Q N -0.460 119.402 119.800 0.102 0.000 2.124 115 Q HA -0.195 4.145 4.340 0.000 0.000 0.202 115 Q C 2.068 178.102 176.000 0.058 0.000 0.977 115 Q CA 1.629 57.472 55.803 0.067 0.000 0.850 115 Q CB -0.564 28.200 28.738 0.042 0.000 0.901 115 Q HN 0.666 nan 8.270 nan 0.000 0.429 116 D N -0.356 120.066 120.400 0.036 0.000 2.097 116 D HA -0.125 4.515 4.640 0.000 0.000 0.197 116 D C 1.889 178.172 176.300 -0.028 0.000 0.984 116 D CA 1.076 55.055 54.000 -0.036 0.000 0.826 116 D CB -0.334 40.395 40.800 -0.117 0.000 0.973 116 D HN 0.442 nan 8.370 nan 0.000 0.460 117 H N 0.164 119.286 119.070 0.086 0.000 2.353 117 H HA 0.011 4.567 4.556 0.000 0.000 0.300 117 H C 2.266 177.676 175.328 0.137 0.000 1.090 117 H CA 0.758 56.900 56.048 0.157 0.000 1.327 117 H CB -0.060 29.802 29.762 0.167 0.000 1.383 117 H HN 0.037 nan 8.280 nan 0.000 0.508 118 L N 0.301 121.641 121.223 0.195 0.000 2.083 118 L HA -0.203 4.137 4.340 0.000 0.000 0.209 118 L C 2.186 179.117 176.870 0.101 0.000 1.083 118 L CA 1.389 56.298 54.840 0.114 0.000 0.752 118 L CB -0.228 41.869 42.059 0.064 0.000 0.899 118 L HN 0.238 nan 8.230 nan 0.000 0.433 119 K N -0.512 119.938 120.400 0.083 0.000 2.057 119 K HA -0.137 4.183 4.320 0.000 0.000 0.206 119 K C 2.107 178.757 176.600 0.084 0.000 1.050 119 K CA 0.973 57.299 56.287 0.065 0.000 0.935 119 K CB -0.014 32.505 32.500 0.031 0.000 0.715 119 K HN 0.186 nan 8.250 nan 0.000 0.439 120 E N 0.947 121.204 120.200 0.095 0.000 2.106 120 E HA -0.146 4.204 4.350 0.000 0.000 0.192 120 E C 2.099 178.865 176.600 0.277 0.000 0.984 120 E CA 0.978 57.451 56.400 0.122 0.000 0.806 120 E CB -0.121 29.585 29.700 0.010 0.000 0.750 120 E HN 0.309 nan 8.360 nan 0.000 0.458 121 L N 0.389 121.803 121.223 0.318 0.000 2.109 121 L HA -0.095 4.245 4.340 0.000 0.000 0.207 121 L C 2.524 179.567 176.870 0.288 0.000 1.086 121 L CA 0.932 55.971 54.840 0.331 0.000 0.760 121 L CB -0.457 41.728 42.059 0.210 0.000 0.910 121 L HN 0.052 nan 8.230 nan 0.000 0.437 122 A N -0.062 122.859 122.820 0.169 0.000 1.902 122 A HA -0.238 4.082 4.320 0.000 0.000 0.217 122 A C 1.907 179.589 177.584 0.164 0.000 1.181 122 A CA 1.996 54.119 52.037 0.143 0.000 0.623 122 A CB -0.489 18.567 19.000 0.093 0.000 0.818 122 A HN 0.352 nan 8.150 nan 0.000 0.443 123 D N -0.499 119.985 120.400 0.140 0.000 2.117 123 D HA -0.115 4.525 4.640 0.000 0.000 0.197 123 D C 2.222 178.593 176.300 0.118 0.000 0.987 123 D CA 1.241 55.306 54.000 0.108 0.000 0.829 123 D CB -0.312 40.535 40.800 0.079 0.000 0.961 123 D HN 0.474 nan 8.370 nan 0.000 0.460 124 R N -0.668 119.929 120.500 0.162 0.000 2.090 124 R HA -0.063 4.277 4.340 0.000 0.000 0.228 124 R C 2.313 178.647 176.300 0.057 0.000 1.110 124 R CA 0.587 56.754 56.100 0.112 0.000 0.973 124 R CB -0.288 30.093 30.300 0.136 0.000 0.869 124 R HN 0.236 nan 8.270 nan 0.000 0.440 125 Y N 0.753 121.060 120.300 0.012 0.000 2.224 125 Y HA -0.166 4.384 4.550 -0.000 0.000 0.289 125 Y C 2.482 178.362 175.900 -0.033 0.000 1.146 125 Y CA 1.339 59.425 58.100 -0.024 0.000 1.182 125 Y CB -0.353 38.116 38.460 0.015 0.000 0.983 125 Y HN 0.110 nan 8.280 nan 0.000 0.524 126 A N -0.120 122.790 122.820 0.149 0.000 1.933 126 A HA -0.150 4.170 4.320 0.000 0.000 0.218 126 A C 2.131 179.730 177.584 0.025 0.000 1.175 126 A CA 1.529 53.613 52.037 0.078 0.000 0.628 126 A CB -0.760 18.288 19.000 0.079 0.000 0.814 126 A HN 0.332 nan 8.150 nan 0.000 0.444 127 I N 0.046 120.624 120.570 0.014 0.000 2.127 127 I HA -0.195 3.975 4.170 0.000 0.000 0.241 127 I C 2.553 178.647 176.117 -0.039 0.000 1.075 127 I CA 1.300 62.595 61.300 -0.007 0.000 1.334 127 I CB -1.459 36.537 38.000 -0.008 0.000 1.040 127 I HN 0.156 nan 8.210 nan 0.000 0.405 128 V N 1.274 121.130 119.914 -0.096 0.000 2.307 128 V HA -0.228 3.892 4.120 0.000 0.000 0.245 128 V C 2.830 178.854 176.094 -0.116 0.000 1.045 128 V CA 1.743 63.949 62.300 -0.156 0.000 1.024 128 V CB -1.275 30.321 31.823 -0.378 0.000 0.651 128 V HN 0.453 nan 8.190 nan 0.000 0.449 129 A N 0.657 123.414 122.820 -0.105 0.000 1.883 129 A HA -0.254 4.066 4.320 0.000 0.000 0.217 129 A C 2.068 179.630 177.584 -0.037 0.000 1.186 129 A CA 2.259 54.254 52.037 -0.070 0.000 0.624 129 A CB -0.748 18.232 19.000 -0.033 0.000 0.822 129 A HN 0.588 nan 8.150 nan 0.000 0.444 130 N N -0.093 118.595 118.700 -0.020 0.000 2.188 130 N HA -0.136 4.604 4.740 0.000 0.000 0.184 130 N C 1.454 176.958 175.510 -0.009 0.000 1.018 130 N CA 1.663 54.706 53.050 -0.012 0.000 0.858 130 N CB -0.504 37.982 38.487 -0.003 0.000 0.989 130 N HN 0.703 nan 8.380 nan 0.000 0.426 131 D N 0.087 120.484 120.400 -0.006 0.000 2.103 131 D HA -0.066 4.574 4.640 0.000 0.000 0.199 131 D C 1.857 178.166 176.300 0.014 0.000 0.978 131 D CA 0.461 54.464 54.000 0.005 0.000 0.829 131 D CB 0.008 40.815 40.800 0.011 0.000 0.981 131 D HN -0.041 nan 8.370 nan 0.000 0.464 132 V N 0.210 120.142 119.914 0.030 0.000 2.515 132 V HA -0.119 4.001 4.120 0.000 0.000 0.250 132 V C 2.377 178.470 176.094 -0.001 0.000 1.058 132 V CA 1.687 64.013 62.300 0.043 0.000 1.064 132 V CB -0.451 31.454 31.823 0.136 0.000 0.675 132 V HN 0.180 nan 8.190 nan 0.000 0.461 133 R N -0.055 120.435 120.500 -0.016 0.000 2.092 133 R HA -0.184 4.156 4.340 0.000 0.000 0.231 133 R C 2.447 178.732 176.300 -0.025 0.000 1.119 133 R CA 1.970 58.051 56.100 -0.031 0.000 0.970 133 R CB -0.263 30.015 30.300 -0.036 0.000 0.864 133 R HN 0.557 nan 8.270 nan 0.000 0.440 134 K N -0.108 120.282 120.400 -0.017 0.000 2.057 134 K HA -0.066 4.254 4.320 0.000 0.000 0.206 134 K C 1.863 178.454 176.600 -0.015 0.000 1.050 134 K CA 1.250 57.528 56.287 -0.015 0.000 0.935 134 K CB -0.113 32.382 32.500 -0.010 0.000 0.715 134 K HN 0.190 nan 8.250 nan 0.000 0.439 135 A N 1.554 124.366 122.820 -0.013 0.000 1.978 135 A HA -0.137 4.183 4.320 0.000 0.000 0.220 135 A C 2.022 179.591 177.584 -0.025 0.000 1.170 135 A CA 1.423 53.450 52.037 -0.017 0.000 0.636 135 A CB -0.597 18.395 19.000 -0.013 0.000 0.810 135 A HN 0.375 nan 8.150 nan 0.000 0.448 136 I N -0.233 120.319 120.570 -0.030 0.000 2.163 136 I HA -0.251 3.919 4.170 0.000 0.000 0.243 136 I C 2.610 178.709 176.117 -0.030 0.000 1.085 136 I CA 1.362 62.641 61.300 -0.035 0.000 1.347 136 I CB -0.621 37.356 38.000 -0.040 0.000 1.044 136 I HN 0.386 nan 8.210 nan 0.000 0.408 137 G N -0.060 108.724 108.800 -0.026 0.000 2.509 137 G HA2 -0.153 3.807 3.960 0.000 0.000 0.218 137 G HA3 -0.153 3.807 3.960 0.000 0.000 0.218 137 G C 1.416 176.304 174.900 -0.020 0.000 1.124 137 G CA 0.391 45.477 45.100 -0.023 0.000 0.776 137 G HN 0.473 nan 8.290 nan 0.000 0.547 138 E N -0.103 120.085 120.200 -0.020 0.000 2.460 138 E HA 0.291 4.641 4.350 0.000 0.000 0.200 138 E C 1.163 177.751 176.600 -0.020 0.000 1.011 138 E CA -0.169 56.220 56.400 -0.018 0.000 0.912 138 E CB 0.532 30.223 29.700 -0.016 0.000 0.953 138 E HN 0.290 nan 8.360 nan 0.000 0.494 139 A N 2.176 124.982 122.820 -0.024 0.000 2.410 139 A HA 0.052 4.372 4.320 0.000 0.000 0.292 139 A C 1.011 178.580 177.584 -0.025 0.000 1.232 139 A CA -0.181 51.840 52.037 -0.027 0.000 0.893 139 A CB 0.186 19.166 19.000 -0.034 0.000 1.131 139 A HN -0.049 nan 8.150 nan 0.000 0.530 140 K N 1.648 122.034 120.400 -0.022 0.000 2.217 140 K HA -0.084 4.236 4.320 0.000 0.000 0.202 140 K C 0.136 176.723 176.600 -0.022 0.000 1.051 140 K CA 0.667 56.942 56.287 -0.020 0.000 0.952 140 K CB -0.163 32.326 32.500 -0.018 0.000 0.736 140 K HN 0.845 nan 8.250 nan 0.000 0.453 141 D N 1.961 122.346 120.400 -0.025 0.000 2.358 141 D HA -0.016 4.624 4.640 0.000 0.000 0.258 141 D C 0.474 176.757 176.300 -0.028 0.000 1.223 141 D CA -0.019 53.965 54.000 -0.027 0.000 0.886 141 D CB 0.723 41.505 40.800 -0.029 0.000 1.120 141 D HN -0.077 nan 8.370 nan 0.000 0.482 142 D N 3.199 123.584 120.400 -0.026 0.000 2.116 142 D HA -0.180 4.460 4.640 0.000 0.000 0.193 142 D C 1.092 177.375 176.300 -0.028 0.000 0.998 142 D CA 1.057 55.042 54.000 -0.025 0.000 0.836 142 D CB 0.030 40.816 40.800 -0.022 0.000 0.951 142 D HN 0.552 nan 8.370 nan 0.000 0.449 143 D N -0.081 120.302 120.400 -0.028 0.000 2.123 143 D HA -0.095 4.545 4.640 0.000 0.000 0.196 143 D C 2.015 178.293 176.300 -0.035 0.000 0.992 143 D CA 1.104 55.087 54.000 -0.030 0.000 0.833 143 D CB -0.490 40.292 40.800 -0.030 0.000 0.954 143 D HN 0.168 nan 8.370 nan 0.000 0.455 144 T N 0.511 115.042 114.554 -0.039 0.000 2.777 144 T HA -0.076 4.274 4.350 0.000 0.000 0.266 144 T C 2.003 176.674 174.700 -0.049 0.000 1.040 144 T CA 1.364 63.436 62.100 -0.047 0.000 1.141 144 T CB -0.252 68.588 68.868 -0.047 0.000 0.868 144 T HN 0.191 nan 8.240 nan 0.000 0.444 145 A N 1.479 124.274 122.820 -0.042 0.000 1.940 145 A HA -0.181 4.139 4.320 0.000 0.000 0.219 145 A C 2.063 179.621 177.584 -0.043 0.000 1.176 145 A CA 2.206 54.218 52.037 -0.041 0.000 0.631 145 A CB -0.832 18.147 19.000 -0.034 0.000 0.814 145 A HN 0.542 nan 8.150 nan 0.000 0.446 146 D N -0.254 120.124 120.400 -0.038 0.000 2.097 146 D HA -0.123 4.517 4.640 0.000 0.000 0.195 146 D C 1.746 178.024 176.300 -0.037 0.000 0.989 146 D CA 1.485 55.465 54.000 -0.034 0.000 0.827 146 D CB -0.225 40.559 40.800 -0.027 0.000 0.966 146 D HN 0.471 nan 8.370 nan 0.000 0.456 147 I N 0.181 120.727 120.570 -0.040 0.000 2.151 147 I HA -0.280 3.890 4.170 0.000 0.000 0.243 147 I C 2.338 178.412 176.117 -0.072 0.000 1.080 147 I CA 0.869 62.144 61.300 -0.041 0.000 1.339 147 I CB -0.290 37.677 38.000 -0.055 0.000 1.039 147 I HN 0.163 nan 8.210 nan 0.000 0.409 148 L N -0.189 120.981 121.223 -0.088 0.000 2.141 148 L HA -0.170 4.170 4.340 0.000 0.000 0.209 148 L C 2.562 179.373 176.870 -0.099 0.000 1.094 148 L CA 1.291 56.067 54.840 -0.106 0.000 0.763 148 L CB -0.924 41.085 42.059 -0.083 0.000 0.908 148 L HN 0.279 nan 8.230 nan 0.000 0.437 149 T N -0.031 114.476 114.554 -0.078 0.000 2.777 149 T HA -0.118 4.232 4.350 0.000 0.000 0.266 149 T C 2.071 176.716 174.700 -0.093 0.000 1.040 149 T CA 1.252 63.306 62.100 -0.076 0.000 1.141 149 T CB -0.159 68.675 68.868 -0.056 0.000 0.868 149 T HN 0.436 nan 8.240 nan 0.000 0.444 150 A N 1.513 124.290 122.820 -0.072 0.000 1.902 150 A HA 0.164 4.484 4.320 0.000 0.000 0.217 150 A C 2.643 180.109 177.584 -0.196 0.000 1.181 150 A CA 1.806 53.818 52.037 -0.042 0.000 0.623 150 A CB -1.106 17.936 19.000 0.070 0.000 0.818 150 A HN 0.498 nan 8.150 nan 0.000 0.443 151 A N -0.714 121.880 122.820 -0.378 0.000 1.902 151 A HA -0.116 4.204 4.320 0.000 0.000 0.217 151 A C 2.512 179.872 177.584 -0.373 0.000 1.181 151 A CA 2.244 53.830 52.037 -0.752 0.000 0.623 151 A CB -0.989 17.746 19.000 -0.441 0.000 0.818 151 A HN 0.634 nan 8.150 nan 0.000 0.443 152 S N -0.686 114.890 115.700 -0.207 0.000 2.383 152 S HA -0.175 4.295 4.470 0.000 0.000 0.227 152 S C 2.161 176.637 174.600 -0.207 0.000 1.026 152 S CA 1.379 59.484 58.200 -0.157 0.000 0.981 152 S CB -0.360 62.779 63.200 -0.102 0.000 0.818 152 S HN 0.595 nan 8.310 nan 0.000 0.472 153 R N 0.519 120.896 120.500 -0.205 0.000 2.081 153 R HA -0.060 4.280 4.340 0.000 0.000 0.235 153 R C 1.951 178.056 176.300 -0.326 0.000 1.131 153 R CA 1.705 57.680 56.100 -0.207 0.000 0.960 153 R CB -0.363 29.849 30.300 -0.147 0.000 0.856 153 R HN 0.425 nan 8.270 nan 0.000 0.436 154 D N 0.255 120.397 120.400 -0.430 0.000 2.097 154 D HA -0.104 4.536 4.640 0.000 0.000 0.197 154 D C 1.906 177.503 176.300 -1.172 0.000 0.984 154 D CA 0.733 54.229 54.000 -0.839 0.000 0.826 154 D CB -0.049 40.358 40.800 -0.654 0.000 0.973 154 D HN 0.020 nan 8.370 nan 0.000 0.460 155 L N 1.160 121.990 121.223 -0.654 0.000 2.042 155 L HA -0.182 4.158 4.340 0.000 0.000 0.210 155 L C 1.690 178.412 176.870 -0.245 0.000 1.076 155 L CA 1.694 56.298 54.840 -0.393 0.000 0.749 155 L CB -0.888 41.024 42.059 -0.245 0.000 0.893 155 L HN 0.017 nan 8.230 nan 0.000 0.432 156 D N -0.614 119.647 120.400 -0.231 0.000 2.144 156 D HA -0.182 4.458 4.640 0.000 0.000 0.200 156 D C 2.177 178.429 176.300 -0.079 0.000 0.978 156 D CA 0.914 54.843 54.000 -0.118 0.000 0.833 156 D CB 0.082 40.809 40.800 -0.122 0.000 0.961 156 D HN 0.271 nan 8.370 nan 0.000 0.470 157 K N -0.181 120.090 120.400 -0.214 0.000 2.057 157 K HA -0.121 4.199 4.320 0.000 0.000 0.206 157 K C 1.851 178.411 176.600 -0.065 0.000 1.050 157 K CA 0.859 57.080 56.287 -0.110 0.000 0.935 157 K CB -0.101 32.235 32.500 -0.274 0.000 0.715 157 K HN -0.046 nan 8.250 nan 0.000 0.439 158 F N 1.359 121.081 119.950 -0.380 0.000 2.134 158 F HA -0.141 4.386 4.527 0.000 0.000 0.299 158 F C 2.183 177.824 175.800 -0.266 0.000 1.097 158 F CA 0.475 58.071 58.000 -0.673 0.000 1.264 158 F CB -1.204 37.146 39.000 -1.083 0.000 1.001 158 F HN 0.088 nan 8.300 nan 0.000 0.479 159 L N -0.386 120.898 121.223 0.102 0.000 2.017 159 L HA -0.203 4.137 4.340 0.000 0.000 0.208 159 L C 2.283 179.271 176.870 0.198 0.000 1.073 159 L CA 1.766 56.684 54.840 0.130 0.000 0.745 159 L CB -1.266 40.879 42.059 0.144 0.000 0.894 159 L HN 0.307 nan 8.230 nan 0.000 0.432 160 W N -0.333 121.001 121.300 0.057 0.000 2.335 160 W HA -0.263 4.397 4.660 0.000 0.000 0.311 160 W C 2.219 178.904 176.519 0.276 0.000 1.213 160 W CA 1.607 59.022 57.345 0.118 0.000 1.274 160 W CB -0.762 28.740 29.460 0.071 0.000 1.148 160 W HN 0.169 nan 8.180 nan 0.000 0.498 161 F N 0.716 120.572 119.950 -0.157 0.000 2.126 161 F HA -0.201 4.326 4.527 -0.000 0.000 0.299 161 F C 2.357 178.070 175.800 -0.145 0.000 1.096 161 F CA 1.450 59.278 58.000 -0.286 0.000 1.255 161 F CB -1.381 37.651 39.000 0.052 0.000 0.997 161 F HN -0.082 nan 8.300 nan 0.000 0.479 162 I N -0.313 120.355 120.570 0.163 0.000 2.163 162 I HA -0.275 3.895 4.170 0.000 0.000 0.240 162 I C 2.276 178.405 176.117 0.019 0.000 1.081 162 I CA 1.378 62.706 61.300 0.047 0.000 1.353 162 I CB -0.521 37.465 38.000 -0.025 0.000 1.054 162 I HN 0.114 nan 8.210 nan 0.000 0.407 163 E N 0.114 120.345 120.200 0.052 0.000 2.110 163 E HA -0.235 4.115 4.350 0.000 0.000 0.193 163 E C 2.265 178.878 176.600 0.022 0.000 0.988 163 E CA 1.518 57.952 56.400 0.058 0.000 0.804 163 E CB -0.206 29.563 29.700 0.114 0.000 0.745 163 E HN 0.542 nan 8.360 nan 0.000 0.458 164 C N 1.375 120.653 119.300 -0.037 0.000 2.437 164 C HA -0.020 4.440 4.460 0.000 0.000 0.283 164 C C 1.916 176.847 174.990 -0.098 0.000 1.424 164 C CA 0.201 59.166 59.018 -0.088 0.000 1.782 164 C CB -1.026 26.566 27.740 -0.246 0.000 1.833 164 C HN 0.387 nan 8.230 nan 0.000 0.532 165 N N 0.555 119.199 118.700 -0.094 0.000 2.336 165 N HA 0.206 4.946 4.740 0.000 0.000 0.189 165 N C 0.176 175.664 175.510 -0.037 0.000 1.113 165 N CA 0.349 53.348 53.050 -0.086 0.000 0.858 165 N CB 0.234 38.657 38.487 -0.107 0.000 0.970 165 N HN 0.510 nan 8.380 nan 0.000 0.471 166 I N 1.854 122.416 120.570 -0.014 0.000 2.416 166 I HA 0.032 4.202 4.170 0.000 0.000 0.288 166 I C 0.898 177.019 176.117 0.006 0.000 1.051 166 I CA -0.173 61.131 61.300 0.007 0.000 1.375 166 I CB 0.872 38.885 38.000 0.022 0.000 1.407 166 I HN -0.092 nan 8.210 nan 0.000 0.516 167 E N 0.000 120.205 120.200 0.008 0.000 2.725 167 E HA 0.000 4.350 4.350 0.000 0.000 0.291 167 E CA 0.000 56.404 56.400 0.008 0.000 0.976 167 E CB 0.000 29.704 29.700 0.008 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440