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 3kop_1_E DATA FIRST_RESID -5 DATA SEQUENCE NLYFQGXARY INITLEKRGV TCKALLLDDV APRTSKAVWD ALPQSSQVFH DATA SEQUENCE GKYARNEIYN LVPAFAPKEP GAENTTVTPI PGDVCYFTFT SNDLKTPSHG DATA SEQUENCE YEXXXXXXXV QTIVDLAVFY GRNNLLLNGD TGWVPGNVFA TIVEGLDEXA DATA SEQUENCE AACQDIWXGG ARDETLTFSR AE 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 -5 N HA 0.000 nan 4.740 nan 0.000 0.220 -5 N C 0.000 175.223 175.510 -0.478 0.000 1.280 -5 N CA 0.000 52.680 53.050 -0.617 0.000 0.885 -5 N CB 0.000 38.340 38.487 -0.244 0.000 1.341 -4 L N -0.149 120.856 121.223 -0.365 0.000 2.209 -4 L HA 0.409 4.771 4.340 0.037 0.000 0.207 -4 L C 0.373 177.245 176.870 0.003 0.000 1.094 -4 L CA 1.722 56.496 54.840 -0.110 0.000 0.790 -4 L CB -0.842 41.206 42.059 -0.020 0.000 0.932 -4 L HN 0.626 nan 8.230 nan 0.000 0.447 -3 Y N -1.339 118.999 120.300 0.064 0.000 3.078 -3 Y HA -0.276 4.297 4.550 0.038 0.000 0.202 -3 Y C 0.353 176.282 175.900 0.050 0.000 1.322 -3 Y CA 0.428 58.556 58.100 0.047 0.000 1.118 -3 Y CB -3.018 35.449 38.460 0.011 0.000 1.343 -3 Y HN 0.185 nan 8.280 nan 0.000 0.499 -2 F N 2.390 122.355 119.950 0.025 0.000 2.572 -2 F HA 0.295 4.844 4.527 0.037 0.000 0.370 -2 F C 0.401 176.188 175.800 -0.021 0.000 1.103 -2 F CA -0.197 57.798 58.000 -0.008 0.000 1.286 -2 F CB 0.622 39.604 39.000 -0.030 0.000 1.105 -2 F HN 0.114 nan 8.300 nan 0.000 0.583 -1 Q N 5.728 125.021 119.800 -0.845 0.000 2.339 -1 Q HA 0.371 4.733 4.340 0.037 0.000 0.268 -1 Q C 0.096 175.487 176.000 -1.015 0.000 1.027 -1 Q CA -0.475 54.907 55.803 -0.700 0.000 0.759 -1 Q CB 1.524 29.993 28.738 -0.449 0.000 1.244 -1 Q HN 0.927 nan 8.270 nan 0.000 0.464 3 R N 0.759 120.978 120.500 -0.467 0.000 2.664 3 R HA 0.730 5.092 4.340 0.037 0.000 0.286 3 R C -1.564 174.436 176.300 -0.499 0.000 0.967 3 R CA -0.506 55.350 56.100 -0.406 0.000 0.933 3 R CB 1.590 31.515 30.300 -0.625 0.000 1.146 3 R HN 0.666 nan 8.270 nan 0.000 0.468 4 Y N 1.649 122.032 120.300 0.139 0.000 2.462 4 Y HA 0.478 5.049 4.550 0.036 0.000 0.346 4 Y C 0.288 176.389 175.900 0.336 0.000 0.976 4 Y CA -1.151 57.065 58.100 0.194 0.000 1.044 4 Y CB 1.829 40.364 38.460 0.124 0.000 1.230 4 Y HN 0.460 nan 8.280 nan 0.000 0.455 5 I N -0.277 120.538 120.570 0.409 0.000 2.603 5 I HA 0.656 4.848 4.170 0.037 0.000 0.300 5 I C -0.968 175.280 176.117 0.219 0.000 1.017 5 I CA -1.017 60.479 61.300 0.326 0.000 1.098 5 I CB 1.913 40.131 38.000 0.363 0.000 1.279 5 I HN 0.441 nan 8.210 nan 0.000 0.437 6 N N 5.232 124.012 118.700 0.133 0.000 2.487 6 N HA 0.620 5.381 4.740 0.037 0.000 0.292 6 N C -0.946 174.550 175.510 -0.023 0.000 1.108 6 N CA -0.271 52.809 53.050 0.049 0.000 0.956 6 N CB 2.283 40.779 38.487 0.016 0.000 1.176 6 N HN 0.587 nan 8.380 nan 0.000 0.484 7 I N 1.057 121.566 120.570 -0.101 0.000 2.468 7 I HA 0.239 4.431 4.170 0.037 0.000 0.285 7 I C -0.557 175.421 176.117 -0.230 0.000 1.039 7 I CA -0.402 60.718 61.300 -0.300 0.000 1.074 7 I CB 1.924 39.732 38.000 -0.320 0.000 1.228 7 I HN 0.167 nan 8.210 nan 0.000 0.436 8 T N 6.741 121.142 114.554 -0.255 0.000 2.881 8 T HA 0.538 4.910 4.350 0.037 0.000 0.290 8 T C -0.364 174.241 174.700 -0.159 0.000 1.000 8 T CA -0.516 61.487 62.100 -0.161 0.000 0.978 8 T CB 1.766 70.565 68.868 -0.115 0.000 0.997 8 T HN 0.273 nan 8.240 nan 0.000 0.443 9 L N 3.592 124.742 121.223 -0.122 0.000 2.255 9 L HA 0.336 4.698 4.340 0.037 0.000 0.289 9 L C 1.524 178.345 176.870 -0.083 0.000 1.046 9 L CA -0.627 54.151 54.840 -0.104 0.000 0.816 9 L CB 0.904 42.906 42.059 -0.095 0.000 1.197 9 L HN 0.662 nan 8.230 nan 0.000 0.427 10 E N 2.583 122.736 120.200 -0.078 0.000 2.047 10 E HA -0.199 4.173 4.350 0.037 0.000 0.191 10 E C 1.689 178.256 176.600 -0.055 0.000 0.987 10 E CA 1.132 57.495 56.400 -0.063 0.000 0.799 10 E CB 0.171 29.837 29.700 -0.058 0.000 0.752 10 E HN 0.533 nan 8.360 nan 0.000 0.449 11 K N 1.075 121.440 120.400 -0.058 0.000 2.001 11 K HA -0.084 4.258 4.320 0.037 0.000 0.208 11 K C 2.219 178.791 176.600 -0.047 0.000 1.048 11 K CA 1.041 57.297 56.287 -0.051 0.000 0.932 11 K CB 0.029 32.497 32.500 -0.054 0.000 0.715 11 K HN -0.099 nan 8.250 nan 0.000 0.437 12 R N -0.620 119.849 120.500 -0.052 0.000 2.189 12 R HA -0.021 4.341 4.340 0.037 0.000 0.223 12 R C 0.826 177.100 176.300 -0.044 0.000 1.092 12 R CA 0.761 56.832 56.100 -0.047 0.000 0.989 12 R CB -0.150 30.119 30.300 -0.051 0.000 0.876 12 R HN 0.552 nan 8.270 nan 0.000 0.457 13 G N 0.757 109.528 108.800 -0.048 0.000 2.272 13 G HA2 -0.229 3.753 3.960 0.037 0.000 0.280 13 G HA3 -0.229 3.753 3.960 0.037 0.000 0.280 13 G C -0.322 174.552 174.900 -0.044 0.000 1.067 13 G CA 0.064 45.138 45.100 -0.044 0.000 0.902 13 G HN 0.149 nan 8.290 nan 0.000 0.500 14 V N 0.141 120.024 119.914 -0.053 0.000 2.540 14 V HA 0.798 4.940 4.120 0.037 0.000 0.302 14 V C 0.336 176.393 176.094 -0.061 0.000 1.035 14 V CA -0.290 61.980 62.300 -0.051 0.000 0.873 14 V CB 2.135 33.927 31.823 -0.052 0.000 0.992 14 V HN 0.384 nan 8.190 nan 0.000 0.428 15 T N 3.683 118.206 114.554 -0.051 0.000 2.876 15 T HA 0.597 4.969 4.350 0.037 0.000 0.289 15 T C -0.364 174.312 174.700 -0.039 0.000 1.014 15 T CA -0.429 61.638 62.100 -0.056 0.000 0.986 15 T CB 1.425 70.265 68.868 -0.046 0.000 1.021 15 T HN 1.017 nan 8.240 nan 0.000 0.458 16 C N 1.617 120.894 119.300 -0.039 0.000 2.913 16 C HA 0.908 5.389 4.460 0.037 0.000 0.322 16 C C -0.737 174.258 174.990 0.007 0.000 1.292 16 C CA -1.119 57.893 59.018 -0.011 0.000 1.649 16 C CB 1.149 28.889 27.740 -0.001 0.000 2.139 16 C HN 0.961 nan 8.230 nan 0.000 0.475 17 K N 0.903 121.324 120.400 0.035 0.000 2.324 17 K HA 0.741 5.083 4.320 0.037 0.000 0.253 17 K C -0.945 175.735 176.600 0.135 0.000 0.932 17 K CA -0.191 56.144 56.287 0.080 0.000 0.799 17 K CB 1.878 34.404 32.500 0.044 0.000 1.154 17 K HN 1.168 nan 8.250 nan 0.000 0.425 18 A N 3.749 126.690 122.820 0.203 0.000 2.386 18 A HA 0.470 4.812 4.320 0.037 0.000 0.311 18 A C -1.436 176.308 177.584 0.266 0.000 1.068 18 A CA -0.827 51.327 52.037 0.195 0.000 0.743 18 A CB 1.184 20.253 19.000 0.116 0.000 1.258 18 A HN 0.710 nan 8.150 nan 0.000 0.429 19 L N 2.093 123.421 121.223 0.173 0.000 2.410 19 L HA 0.472 4.834 4.340 0.037 0.000 0.273 19 L C -0.450 176.352 176.870 -0.112 0.000 1.152 19 L CA -0.140 54.626 54.840 -0.124 0.000 0.855 19 L CB 0.597 42.605 42.059 -0.085 0.000 1.129 19 L HN 0.642 nan 8.230 nan 0.000 0.463 20 L N 5.948 127.066 121.223 -0.174 0.000 2.290 20 L HA 0.306 4.668 4.340 0.037 0.000 0.284 20 L C -0.180 176.637 176.870 -0.088 0.000 1.078 20 L CA 0.198 55.016 54.840 -0.037 0.000 0.815 20 L CB 0.696 42.760 42.059 0.008 0.000 1.162 20 L HN 0.601 nan 8.230 nan 0.000 0.435 21 L N 5.575 126.788 121.223 -0.018 0.000 2.583 21 L HA 0.135 4.497 4.340 0.037 0.000 0.239 21 L C 0.807 177.650 176.870 -0.045 0.000 1.347 21 L CA -0.224 54.592 54.840 -0.040 0.000 1.246 21 L CB -0.578 41.470 42.059 -0.018 0.000 1.496 21 L HN 0.678 nan 8.230 nan 0.000 0.413 22 D N 0.675 121.014 120.400 -0.102 0.000 2.221 22 D HA -0.172 4.490 4.640 0.037 0.000 0.204 22 D C 1.215 177.444 176.300 -0.118 0.000 0.982 22 D CA 1.333 55.255 54.000 -0.130 0.000 0.857 22 D CB 0.417 41.087 40.800 -0.217 0.000 0.934 22 D HN 0.489 nan 8.370 nan 0.000 0.475 23 D N -0.436 119.898 120.400 -0.111 0.000 2.162 23 D HA -0.081 4.581 4.640 0.037 0.000 0.205 23 D C 2.268 178.535 176.300 -0.055 0.000 0.964 23 D CA 0.615 54.562 54.000 -0.088 0.000 0.847 23 D CB 0.155 40.902 40.800 -0.087 0.000 0.988 23 D HN 0.210 nan 8.370 nan 0.000 0.480 24 V N -2.056 117.830 119.914 -0.047 0.000 3.354 24 V HA 0.468 4.610 4.120 0.037 0.000 0.258 24 V C 1.007 177.083 176.094 -0.031 0.000 1.159 24 V CA 0.657 62.935 62.300 -0.035 0.000 1.125 24 V CB -0.109 31.695 31.823 -0.033 0.000 0.774 24 V HN 0.072 nan 8.190 nan 0.000 0.464 25 A N 1.253 124.058 122.820 -0.026 0.000 3.297 25 A HA 0.644 4.986 4.320 0.037 0.000 0.304 25 A C -1.215 176.349 177.584 -0.035 0.000 0.963 25 A CA -0.829 51.195 52.037 -0.021 0.000 0.935 25 A CB 0.249 19.267 19.000 0.030 0.000 1.093 25 A HN 0.376 nan 8.150 nan 0.000 0.480 26 P HA -0.186 nan 4.420 nan 0.000 0.216 26 P C 1.378 178.642 177.300 -0.061 0.000 1.153 26 P CA 1.076 64.147 63.100 -0.048 0.000 0.848 26 P CB 0.200 31.883 31.700 -0.029 0.000 0.787 27 R N -0.516 119.937 120.500 -0.077 0.000 2.066 27 R HA -0.026 4.336 4.340 0.037 0.000 0.232 27 R C 2.472 178.661 176.300 -0.185 0.000 1.131 27 R CA 1.865 57.899 56.100 -0.110 0.000 0.955 27 R CB -1.387 28.846 30.300 -0.113 0.000 0.851 27 R HN 0.210 nan 8.270 nan 0.000 0.432 28 T N 0.786 115.193 114.554 -0.244 0.000 2.708 28 T HA -0.106 4.266 4.350 0.037 0.000 0.266 28 T C 2.075 176.599 174.700 -0.295 0.000 1.037 28 T CA 1.622 63.471 62.100 -0.419 0.000 1.146 28 T CB -0.196 68.415 68.868 -0.429 0.000 0.865 28 T HN 0.186 nan 8.240 nan 0.000 0.435 29 S N 1.004 116.645 115.700 -0.098 0.000 2.359 29 S HA -0.148 4.344 4.470 0.037 0.000 0.224 29 S C 2.023 176.642 174.600 0.032 0.000 1.035 29 S CA 1.412 59.631 58.200 0.032 0.000 1.018 29 S CB -0.265 62.960 63.200 0.042 0.000 0.876 29 S HN 0.539 nan 8.310 nan 0.000 0.448 30 K N 1.407 121.790 120.400 -0.029 0.000 2.001 30 K HA -0.042 4.300 4.320 0.037 0.000 0.208 30 K C 2.306 178.921 176.600 0.025 0.000 1.048 30 K CA 1.171 57.450 56.287 -0.014 0.000 0.932 30 K CB -0.437 31.998 32.500 -0.109 0.000 0.715 30 K HN 0.263 nan 8.250 nan 0.000 0.437 31 A N 0.841 123.641 122.820 -0.032 0.000 1.892 31 A HA -0.152 4.190 4.320 0.037 0.000 0.218 31 A C 2.272 179.983 177.584 0.212 0.000 1.188 31 A CA 2.006 54.080 52.037 0.062 0.000 0.631 31 A CB -0.803 18.177 19.000 -0.033 0.000 0.822 31 A HN 0.207 nan 8.150 nan 0.000 0.447 32 V N -1.371 118.602 119.914 0.098 0.000 2.270 32 V HA -0.239 3.902 4.120 0.037 0.000 0.245 32 V C 2.256 178.346 176.094 -0.007 0.000 1.043 32 V CA 1.684 63.982 62.300 -0.004 0.000 1.014 32 V CB -1.015 30.693 31.823 -0.192 0.000 0.645 32 V HN 0.847 nan 8.190 nan 0.000 0.447 33 W N 1.522 122.786 121.300 -0.060 0.000 2.318 33 W HA -0.245 4.438 4.660 0.039 0.000 0.313 33 W C 2.029 178.515 176.519 -0.054 0.000 1.221 33 W CA 2.356 59.682 57.345 -0.032 0.000 1.266 33 W CB -0.386 29.064 29.460 -0.016 0.000 1.150 33 W HN 0.358 nan 8.180 nan 0.000 0.496 34 D N 0.176 120.663 120.400 0.145 0.000 2.263 34 D HA -0.084 4.578 4.640 0.037 0.000 0.208 34 D C 1.895 178.148 176.300 -0.079 0.000 0.971 34 D CA 1.646 55.677 54.000 0.052 0.000 0.867 34 D CB -0.427 40.414 40.800 0.068 0.000 0.929 34 D HN 0.171 nan 8.370 nan 0.000 0.492 35 A N -0.337 122.390 122.820 -0.157 0.000 2.390 35 A HA 0.230 4.572 4.320 0.037 0.000 0.232 35 A C 0.814 178.193 177.584 -0.342 0.000 1.233 35 A CA -0.289 51.596 52.037 -0.253 0.000 0.907 35 A CB 0.062 18.824 19.000 -0.397 0.000 0.967 35 A HN 0.084 nan 8.150 nan 0.000 0.512 36 L N 1.886 122.908 121.223 -0.336 0.000 2.439 36 L HA 0.250 4.612 4.340 0.037 0.000 0.269 36 L C -1.799 174.928 176.870 -0.238 0.000 1.179 36 L CA -1.557 53.106 54.840 -0.295 0.000 0.828 36 L CB 0.327 42.183 42.059 -0.338 0.000 1.106 36 L HN 0.201 nan 8.230 nan 0.000 0.467 37 P HA 0.180 nan 4.420 nan 0.000 0.278 37 P C -1.401 175.834 177.300 -0.108 0.000 1.238 37 P CA -0.570 62.463 63.100 -0.112 0.000 0.794 37 P CB 1.233 32.890 31.700 -0.071 0.000 0.955 38 Q N 0.541 120.311 119.800 -0.050 0.000 2.340 38 Q HA 0.547 4.909 4.340 0.037 0.000 0.268 38 Q C -0.859 175.212 176.000 0.119 0.000 1.031 38 Q CA -0.358 55.425 55.803 -0.034 0.000 0.804 38 Q CB 2.409 31.048 28.738 -0.166 0.000 1.286 38 Q HN 0.463 nan 8.270 nan 0.000 0.448 39 S N 1.125 116.875 115.700 0.084 0.000 2.572 39 S HA 0.747 5.239 4.470 0.037 0.000 0.274 39 S C -1.425 173.215 174.600 0.067 0.000 1.150 39 S CA -0.257 57.994 58.200 0.084 0.000 0.944 39 S CB 1.361 64.579 63.200 0.029 0.000 1.071 39 S HN 0.548 nan 8.310 nan 0.000 0.479 40 S N 1.950 117.689 115.700 0.065 0.000 2.615 40 S HA 0.438 4.930 4.470 0.037 0.000 0.268 40 S C -1.562 173.017 174.600 -0.035 0.000 1.146 40 S CA -0.589 57.632 58.200 0.035 0.000 0.818 40 S CB 1.421 64.675 63.200 0.090 0.000 1.111 40 S HN 0.931 nan 8.310 nan 0.000 0.465 41 Q N 1.593 121.330 119.800 -0.104 0.000 2.368 41 Q HA 0.162 4.524 4.340 0.037 0.000 0.331 41 Q C -0.464 175.249 176.000 -0.479 0.000 1.086 41 Q CA 0.623 56.246 55.803 -0.299 0.000 1.031 41 Q CB 0.224 28.732 28.738 -0.382 0.000 1.125 41 Q HN 0.520 nan 8.270 nan 0.000 0.389 42 V N 5.787 125.414 119.914 -0.480 0.000 2.785 42 V HA 0.577 4.719 4.120 0.037 0.000 0.300 42 V C -0.806 174.819 176.094 -0.781 0.000 1.062 42 V CA -0.219 61.817 62.300 -0.441 0.000 1.029 42 V CB 0.374 32.064 31.823 -0.222 0.000 1.024 42 V HN 0.764 nan 8.190 nan 0.000 0.477 43 F N 4.119 123.843 119.950 -0.377 0.000 2.576 43 F HA 0.477 5.016 4.527 0.020 0.000 0.313 43 F C 0.016 175.630 175.800 -0.309 0.000 1.078 43 F CA -0.713 57.054 58.000 -0.388 0.000 0.921 43 F CB 1.398 39.975 39.000 -0.706 0.000 1.232 43 F HN 0.496 nan 8.300 nan 0.000 0.459 44 H N 0.754 119.888 119.070 0.105 0.000 2.487 44 H HA 0.418 4.993 4.556 0.032 0.000 0.333 44 H C 0.054 175.535 175.328 0.255 0.000 1.114 44 H CA -0.271 55.878 56.048 0.168 0.000 1.310 44 H CB 1.590 31.472 29.762 0.199 0.000 1.462 44 H HN 0.830 nan 8.280 nan 0.000 0.516 45 G N 2.774 111.678 108.800 0.174 0.000 2.491 45 G HA2 0.039 4.021 3.960 0.037 0.000 0.238 45 G HA3 0.039 4.021 3.960 0.037 0.000 0.238 45 G C 0.484 175.507 174.900 0.204 0.000 1.277 45 G CA -0.349 44.844 45.100 0.155 0.000 0.851 45 G HN 0.724 nan 8.290 nan 0.000 0.573 46 K N 0.454 120.870 120.400 0.025 0.000 2.367 46 K HA 0.112 4.454 4.320 0.037 0.000 0.195 46 K C 1.157 177.793 176.600 0.061 0.000 1.060 46 K CA 0.431 56.758 56.287 0.066 0.000 1.022 46 K CB 0.486 33.017 32.500 0.052 0.000 0.894 46 K HN 0.776 nan 8.250 nan 0.000 0.540 47 Y N -3.074 117.234 120.300 0.012 0.000 2.585 47 Y HA 0.456 5.028 4.550 0.037 0.000 0.272 47 Y C 1.625 177.544 175.900 0.030 0.000 1.119 47 Y CA -0.201 57.892 58.100 -0.010 0.000 1.255 47 Y CB -0.191 38.227 38.460 -0.069 0.000 1.284 47 Y HN -0.152 nan 8.280 nan 0.000 0.499 48 A N 0.977 123.666 122.820 -0.219 0.000 2.238 48 A HA 0.315 4.657 4.320 0.037 0.000 0.208 48 A C 1.515 179.170 177.584 0.118 0.000 1.177 48 A CA 0.878 52.951 52.037 0.061 0.000 0.804 48 A CB -0.686 18.360 19.000 0.077 0.000 0.823 48 A HN 0.590 nan 8.150 nan 0.000 0.482 49 R N -1.612 118.906 120.500 0.030 0.000 4.021 49 R HA -0.183 4.179 4.340 0.037 0.000 0.205 49 R C -0.767 175.496 176.300 -0.063 0.000 0.337 49 R CA 1.515 57.615 56.100 0.001 0.000 0.833 49 R CB -1.488 28.809 30.300 -0.005 0.000 0.966 49 R HN 0.495 nan 8.270 nan 0.000 0.572 50 N N 2.388 120.974 118.700 -0.191 0.000 3.245 50 N HA 0.072 4.834 4.740 0.037 0.000 0.296 50 N C -0.973 174.132 175.510 -0.675 0.000 1.254 50 N CA 0.453 53.082 53.050 -0.702 0.000 1.190 50 N CB 0.617 38.590 38.487 -0.858 0.000 1.460 50 N HN 0.239 nan 8.380 nan 0.000 0.538 51 E N 1.683 121.643 120.200 -0.400 0.000 2.275 51 E HA 0.372 4.744 4.350 0.037 0.000 0.270 51 E C -0.936 175.460 176.600 -0.339 0.000 0.882 51 E CA -0.665 55.448 56.400 -0.479 0.000 0.758 51 E CB 1.804 31.146 29.700 -0.597 0.000 1.195 51 E HN 0.324 nan 8.360 nan 0.000 0.419 52 I N 1.058 121.547 120.570 -0.136 0.000 2.846 52 I HA 0.756 4.948 4.170 0.037 0.000 0.307 52 I C -1.279 174.935 176.117 0.160 0.000 1.053 52 I CA -0.889 60.386 61.300 -0.042 0.000 1.050 52 I CB 1.668 39.636 38.000 -0.054 0.000 1.239 52 I HN 0.570 nan 8.210 nan 0.000 0.439 53 Y N 1.432 121.792 120.300 0.099 0.000 2.689 53 Y HA 0.688 5.267 4.550 0.048 0.000 0.333 53 Y C -1.665 174.428 175.900 0.323 0.000 1.208 53 Y CA -1.291 56.937 58.100 0.212 0.000 1.055 53 Y CB 0.569 39.131 38.460 0.169 0.000 1.304 53 Y HN 0.861 nan 8.280 nan 0.000 0.455 54 N N 0.781 119.743 118.700 0.438 0.000 2.545 54 N HA 0.723 5.485 4.740 0.037 0.000 0.289 54 N C -1.998 173.786 175.510 0.458 0.000 1.279 54 N CA -0.930 52.348 53.050 0.380 0.000 0.824 54 N CB 2.006 40.660 38.487 0.278 0.000 1.395 54 N HN 0.882 nan 8.380 nan 0.000 0.526 55 L N 0.089 121.531 121.223 0.364 0.000 2.406 55 L HA 0.645 5.007 4.340 0.037 0.000 0.272 55 L C -0.750 176.220 176.870 0.166 0.000 0.980 55 L CA -1.139 53.848 54.840 0.245 0.000 0.831 55 L CB 1.824 43.968 42.059 0.142 0.000 1.253 55 L HN 0.614 nan 8.230 nan 0.000 0.406 56 V N 1.138 121.134 119.914 0.136 0.000 2.876 56 V HA 0.715 4.857 4.120 0.037 0.000 0.312 56 V C -2.705 173.446 176.094 0.095 0.000 1.085 56 V CA -2.759 59.620 62.300 0.130 0.000 0.945 56 V CB 1.895 33.829 31.823 0.184 0.000 1.017 56 V HN 0.434 nan 8.190 nan 0.000 0.428 57 P HA 0.192 nan 4.420 nan 0.000 0.265 57 P C 0.152 177.480 177.300 0.046 0.000 1.187 57 P CA 0.655 63.786 63.100 0.051 0.000 0.766 57 P CB 0.207 31.941 31.700 0.057 0.000 0.820 58 A N 2.981 125.762 122.820 -0.066 0.000 2.587 58 A HA 0.142 4.484 4.320 0.037 0.000 0.235 58 A C 0.491 178.012 177.584 -0.105 0.000 1.044 58 A CA 0.485 52.391 52.037 -0.219 0.000 0.754 58 A CB -0.954 17.948 19.000 -0.162 0.000 0.968 58 A HN 0.661 nan 8.150 nan 0.000 0.509 59 F N 0.155 120.105 119.950 -0.001 0.000 2.819 59 F HA 0.589 5.136 4.527 0.033 0.000 0.325 59 F C 0.891 176.690 175.800 -0.002 0.000 1.041 59 F CA -0.295 57.703 58.000 -0.004 0.000 1.184 59 F CB -0.602 38.390 39.000 -0.013 0.000 1.019 59 F HN 0.557 nan 8.300 nan 0.000 0.590 60 A N 1.900 124.688 122.820 -0.053 0.000 2.340 60 A HA 0.545 4.887 4.320 0.037 0.000 0.268 60 A C -1.298 176.281 177.584 -0.007 0.000 1.100 60 A CA -1.024 51.031 52.037 0.030 0.000 0.803 60 A CB -0.142 18.828 19.000 -0.051 0.000 1.043 60 A HN 0.125 nan 8.150 nan 0.000 0.488 61 P HA -0.071 nan 4.420 nan 0.000 0.216 61 P C -0.113 177.174 177.300 -0.021 0.000 1.150 61 P CA 1.594 64.691 63.100 -0.005 0.000 0.837 61 P CB 0.054 31.751 31.700 -0.004 0.000 0.786 62 K N -1.666 118.712 120.400 -0.037 0.000 2.502 62 K HA 0.366 4.708 4.320 0.037 0.000 0.257 62 K C -0.646 175.910 176.600 -0.073 0.000 0.938 62 K CA -0.974 55.285 56.287 -0.047 0.000 0.819 62 K CB 1.850 34.330 32.500 -0.033 0.000 1.333 62 K HN -0.335 nan 8.250 nan 0.000 0.434 63 E N 2.380 122.536 120.200 -0.074 0.000 2.398 63 E HA 0.044 4.416 4.350 0.037 0.000 0.263 63 E C -1.515 175.014 176.600 -0.119 0.000 1.046 63 E CA -1.820 54.526 56.400 -0.089 0.000 0.908 63 E CB 0.611 30.280 29.700 -0.052 0.000 0.963 63 E HN 0.527 nan 8.360 nan 0.000 0.431 64 P HA -0.056 nan 4.420 nan 0.000 0.223 64 P C 0.580 177.789 177.300 -0.152 0.000 1.151 64 P CA 1.079 64.046 63.100 -0.221 0.000 0.787 64 P CB 0.332 31.793 31.700 -0.399 0.000 0.788 65 G N 0.375 109.101 108.800 -0.123 0.000 2.855 65 G HA2 -0.034 3.948 3.960 0.037 0.000 0.352 65 G HA3 -0.034 3.948 3.960 0.037 0.000 0.352 65 G C -0.072 174.770 174.900 -0.096 0.000 1.415 65 G CA -0.465 44.585 45.100 -0.084 0.000 0.871 65 G HN 0.452 nan 8.290 nan 0.000 0.543 66 A N 0.194 122.974 122.820 -0.066 0.000 2.566 66 A HA 0.508 4.850 4.320 0.037 0.000 0.245 66 A C 0.668 178.206 177.584 -0.076 0.000 1.056 66 A CA 1.788 53.786 52.037 -0.065 0.000 0.757 66 A CB 0.130 19.105 19.000 -0.042 0.000 0.979 66 A HN 1.352 nan 8.150 nan 0.000 0.508 67 E N 2.442 122.590 120.200 -0.086 0.000 2.343 67 E HA 0.274 4.646 4.350 0.037 0.000 0.288 67 E C -0.447 176.112 176.600 -0.068 0.000 0.907 67 E CA -0.582 55.770 56.400 -0.081 0.000 0.792 67 E CB 0.673 30.309 29.700 -0.105 0.000 1.275 67 E HN 0.765 nan 8.360 nan 0.000 0.402 68 N N 2.407 121.074 118.700 -0.055 0.000 2.725 68 N HA -0.172 4.590 4.740 0.037 0.000 0.251 68 N C -0.913 174.563 175.510 -0.057 0.000 1.031 68 N CA 1.486 54.507 53.050 -0.049 0.000 0.720 68 N CB -0.946 37.521 38.487 -0.034 0.000 0.930 68 N HN 0.594 nan 8.380 nan 0.000 0.543 69 T N -3.201 111.313 114.554 -0.066 0.000 2.868 69 T HA 0.513 4.885 4.350 0.037 0.000 0.292 69 T C 0.470 175.122 174.700 -0.079 0.000 1.028 69 T CA -0.081 61.974 62.100 -0.075 0.000 1.059 69 T CB 1.988 70.816 68.868 -0.067 0.000 0.991 69 T HN 0.221 nan 8.240 nan 0.000 0.531 70 T N 0.187 114.693 114.554 -0.080 0.000 2.909 70 T HA 0.484 4.855 4.350 0.037 0.000 0.299 70 T C 0.648 175.323 174.700 -0.042 0.000 1.073 70 T CA -0.293 61.756 62.100 -0.085 0.000 0.999 70 T CB 1.410 70.212 68.868 -0.110 0.000 1.098 70 T HN 0.976 nan 8.240 nan 0.000 0.477 71 V N 1.171 121.051 119.914 -0.057 0.000 3.528 71 V HA 0.400 4.542 4.120 0.037 0.000 0.294 71 V C 0.721 176.854 176.094 0.066 0.000 1.404 71 V CA 0.548 62.882 62.300 0.056 0.000 1.065 71 V CB -0.153 31.684 31.823 0.023 0.000 0.904 71 V HN 0.939 nan 8.190 nan 0.000 0.435 72 T N 0.157 114.684 114.554 -0.045 0.000 3.466 72 T HA 0.498 4.870 4.350 0.037 0.000 0.297 72 T C -2.458 172.148 174.700 -0.157 0.000 1.640 72 T CA -1.570 60.493 62.100 -0.060 0.000 1.631 72 T CB 0.585 69.424 68.868 -0.049 0.000 0.928 72 T HN 0.388 nan 8.240 nan 0.000 0.688 73 P HA 0.391 nan 4.420 nan 0.000 0.271 73 P C 0.180 177.286 177.300 -0.324 0.000 1.218 73 P CA -0.568 62.236 63.100 -0.494 0.000 0.780 73 P CB 1.005 31.893 31.700 -1.353 0.000 0.901 74 I N -1.241 119.218 120.570 -0.184 0.000 3.023 74 I HA 0.643 4.835 4.170 0.037 0.000 0.312 74 I C -2.760 173.368 176.117 0.017 0.000 1.056 74 I CA -3.734 57.527 61.300 -0.065 0.000 1.033 74 I CB 1.686 39.660 38.000 -0.044 0.000 1.233 74 I HN -0.003 nan 8.210 nan 0.000 0.462 75 P HA 0.142 nan 4.420 nan 0.000 0.264 75 P C 0.631 177.984 177.300 0.088 0.000 1.193 75 P CA 1.178 64.325 63.100 0.079 0.000 0.763 75 P CB 0.610 32.345 31.700 0.059 0.000 0.810 76 G N 2.091 110.968 108.800 0.127 0.000 2.213 76 G HA2 -0.194 3.788 3.960 0.037 0.000 0.236 76 G HA3 -0.194 3.788 3.960 0.037 0.000 0.236 76 G C -0.000 174.961 174.900 0.102 0.000 0.991 76 G CA -0.335 44.828 45.100 0.105 0.000 0.629 76 G HN 0.494 nan 8.290 nan 0.000 0.517 77 D N 0.621 121.097 120.400 0.127 0.000 2.455 77 D HA 0.446 5.108 4.640 0.037 0.000 0.241 77 D C 0.448 176.858 176.300 0.183 0.000 1.138 77 D CA 0.420 54.486 54.000 0.110 0.000 0.877 77 D CB 1.633 42.481 40.800 0.079 0.000 1.187 77 D HN 0.265 nan 8.370 nan 0.000 0.451 78 V N 2.959 122.884 119.914 0.018 0.000 2.409 78 V HA 0.353 4.494 4.120 0.037 0.000 0.291 78 V C 0.110 176.117 176.094 -0.146 0.000 1.020 78 V CA -0.749 61.525 62.300 -0.043 0.000 0.848 78 V CB 1.651 33.305 31.823 -0.281 0.000 0.990 78 V HN 0.655 nan 8.190 nan 0.000 0.430 79 C N 4.123 123.550 119.300 0.213 0.000 2.614 79 C HA 0.706 5.188 4.460 0.037 0.000 0.320 79 C C -0.699 174.572 174.990 0.469 0.000 1.200 79 C CA -0.872 58.311 59.018 0.275 0.000 1.700 79 C CB 1.610 29.469 27.740 0.198 0.000 2.275 79 C HN 0.836 nan 8.230 nan 0.000 0.492 80 Y N 1.436 121.796 120.300 0.100 0.000 2.376 80 Y HA 0.757 5.332 4.550 0.041 0.000 0.340 80 Y C -1.364 174.313 175.900 -0.373 0.000 0.965 80 Y CA -1.131 56.952 58.100 -0.027 0.000 1.078 80 Y CB 0.691 39.057 38.460 -0.157 0.000 1.193 80 Y HN 0.613 nan 8.280 nan 0.000 0.452 81 F N 2.768 122.652 119.950 -0.109 0.000 2.540 81 F HA 0.490 5.041 4.527 0.039 0.000 0.317 81 F C -0.114 175.359 175.800 -0.544 0.000 1.104 81 F CA -0.945 56.859 58.000 -0.325 0.000 0.913 81 F CB 2.253 40.888 39.000 -0.608 0.000 1.170 81 F HN 0.293 nan 8.300 nan 0.000 0.450 82 T N 3.879 118.277 114.554 -0.260 0.000 2.744 82 T HA 0.601 4.973 4.350 0.037 0.000 0.291 82 T C -0.887 173.594 174.700 -0.364 0.000 0.957 82 T CA -0.185 61.778 62.100 -0.229 0.000 1.002 82 T CB 0.142 68.980 68.868 -0.051 0.000 0.919 82 T HN 0.200 nan 8.240 nan 0.000 0.468 83 F N 1.188 121.144 119.950 0.010 0.000 2.631 83 F HA 0.639 5.189 4.527 0.038 0.000 0.328 83 F C 0.912 176.695 175.800 -0.029 0.000 1.067 83 F CA -1.091 56.907 58.000 -0.003 0.000 0.969 83 F CB 1.663 40.640 39.000 -0.038 0.000 1.332 83 F HN 0.511 nan 8.300 nan 0.000 0.490 84 T N -2.807 111.870 114.554 0.205 0.000 2.952 84 T HA 0.326 4.698 4.350 0.037 0.000 0.286 84 T C 0.834 175.552 174.700 0.031 0.000 1.024 84 T CA -0.449 61.700 62.100 0.083 0.000 1.029 84 T CB 1.428 70.332 68.868 0.058 0.000 1.094 84 T HN 0.423 nan 8.240 nan 0.000 0.515 85 S N 1.079 116.774 115.700 -0.007 0.000 2.392 85 S HA -0.202 4.290 4.470 0.037 0.000 0.232 85 S C 1.908 176.475 174.600 -0.054 0.000 1.041 85 S CA 2.027 60.199 58.200 -0.046 0.000 1.026 85 S CB -0.813 62.367 63.200 -0.033 0.000 0.845 85 S HN 0.831 nan 8.310 nan 0.000 0.465 86 N N 0.829 119.516 118.700 -0.022 0.000 2.223 86 N HA -0.096 4.666 4.740 0.037 0.000 0.185 86 N C 1.225 176.715 175.510 -0.032 0.000 1.016 86 N CA 1.137 54.177 53.050 -0.016 0.000 0.863 86 N CB -0.080 38.411 38.487 0.007 0.000 0.983 86 N HN 0.321 nan 8.380 nan 0.000 0.429 87 D N 0.272 120.646 120.400 -0.042 0.000 2.144 87 D HA -0.088 4.574 4.640 0.037 0.000 0.199 87 D C 1.729 177.852 176.300 -0.296 0.000 0.984 87 D CA 0.994 54.931 54.000 -0.105 0.000 0.834 87 D CB 0.150 40.913 40.800 -0.061 0.000 0.955 87 D HN 0.328 nan 8.370 nan 0.000 0.465 88 L N -0.384 120.613 121.223 -0.377 0.000 2.445 88 L HA 0.112 4.473 4.340 0.037 0.000 0.207 88 L C 1.449 178.123 176.870 -0.327 0.000 1.053 88 L CA 0.020 54.468 54.840 -0.655 0.000 0.841 88 L CB 0.272 41.995 42.059 -0.561 0.000 1.074 88 L HN -0.279 nan 8.230 nan 0.000 0.479 89 K N 2.462 122.772 120.400 -0.151 0.000 2.243 89 K HA 0.061 4.403 4.320 0.037 0.000 0.232 89 K C -0.539 176.077 176.600 0.026 0.000 1.237 89 K CA 0.070 56.341 56.287 -0.026 0.000 1.161 89 K CB -0.444 32.033 32.500 -0.038 0.000 1.505 89 K HN 0.221 nan 8.250 nan 0.000 0.271 90 T N -1.214 113.394 114.554 0.089 0.000 2.916 90 T HA 0.349 4.721 4.350 0.037 0.000 0.292 90 T C -2.095 172.664 174.700 0.097 0.000 1.055 90 T CA -1.992 60.169 62.100 0.102 0.000 1.009 90 T CB 1.730 70.691 68.868 0.155 0.000 1.118 90 T HN -0.039 nan 8.240 nan 0.000 0.497 91 P HA -0.171 nan 4.420 nan 0.000 0.215 91 P C 1.956 179.258 177.300 0.003 0.000 1.157 91 P CA 1.774 64.889 63.100 0.025 0.000 0.874 91 P CB -0.122 31.583 31.700 0.009 0.000 0.790 92 S N -2.119 113.573 115.700 -0.014 0.000 2.419 92 S HA -0.234 4.258 4.470 0.037 0.000 0.235 92 S C 1.744 176.243 174.600 -0.169 0.000 1.019 92 S CA 1.387 59.532 58.200 -0.092 0.000 0.982 92 S CB -1.412 61.709 63.200 -0.131 0.000 0.789 92 S HN 0.276 nan 8.310 nan 0.000 0.490 93 H N 1.484 120.488 119.070 -0.109 0.000 2.355 93 H HA 0.350 4.927 4.556 0.034 0.000 0.303 93 H C 1.783 176.910 175.328 -0.336 0.000 1.061 93 H CA 0.717 56.619 56.048 -0.242 0.000 1.368 93 H CB -0.624 29.011 29.762 -0.211 0.000 1.412 93 H HN 0.561 nan 8.280 nan 0.000 0.523 94 G N 0.036 108.802 108.800 -0.056 0.000 2.295 94 G HA2 -0.322 3.660 3.960 0.037 0.000 0.287 94 G HA3 -0.322 3.660 3.960 0.037 0.000 0.287 94 G C -0.683 174.169 174.900 -0.080 0.000 1.055 94 G CA 0.056 45.126 45.100 -0.051 0.000 0.922 94 G HN 0.300 nan 8.290 nan 0.000 0.503 95 Y N 0.318 120.646 120.300 0.046 0.000 2.578 95 Y HA 0.284 4.842 4.550 0.013 0.000 0.339 95 Y C 1.474 177.408 175.900 0.057 0.000 1.231 95 Y CA 0.224 58.343 58.100 0.032 0.000 1.461 95 Y CB 0.511 38.949 38.460 -0.037 0.000 1.323 95 Y HN 0.419 nan 8.280 nan 0.000 0.590 105 Q N 2.017 121.815 119.800 -0.003 0.000 2.391 105 Q HA 0.780 5.142 4.340 0.037 0.000 0.279 105 Q C -1.034 174.964 176.000 -0.004 0.000 1.028 105 Q CA -0.525 55.274 55.803 -0.006 0.000 0.836 105 Q CB 2.569 31.302 28.738 -0.010 0.000 1.414 105 Q HN 0.839 nan 8.270 nan 0.000 0.397 106 T N 3.230 117.777 114.554 -0.011 0.000 2.767 106 T HA 0.569 4.941 4.350 0.037 0.000 0.288 106 T C -0.412 174.271 174.700 -0.029 0.000 0.963 106 T CA -0.139 61.950 62.100 -0.017 0.000 1.019 106 T CB 0.186 69.032 68.868 -0.037 0.000 0.923 106 T HN 0.361 nan 8.240 nan 0.000 0.468 107 I N 2.703 123.268 120.570 -0.009 0.000 2.509 107 I HA 0.462 4.654 4.170 0.037 0.000 0.293 107 I C -0.542 175.559 176.117 -0.028 0.000 1.020 107 I CA -1.083 60.214 61.300 -0.006 0.000 1.088 107 I CB 2.195 40.207 38.000 0.020 0.000 1.267 107 I HN 0.273 nan 8.210 nan 0.000 0.430 108 V N 4.025 123.883 119.914 -0.093 0.000 2.435 108 V HA 0.313 4.455 4.120 0.037 0.000 0.290 108 V C -0.486 175.589 176.094 -0.030 0.000 1.030 108 V CA -0.523 61.639 62.300 -0.231 0.000 0.881 108 V CB 1.756 33.261 31.823 -0.529 0.000 0.983 108 V HN 0.647 nan 8.190 nan 0.000 0.445 109 D N 4.950 125.376 120.400 0.043 0.000 2.280 109 D HA 0.410 5.072 4.640 0.037 0.000 0.236 109 D C -0.836 175.605 176.300 0.235 0.000 1.082 109 D CA -0.221 53.925 54.000 0.243 0.000 0.834 109 D CB 1.342 42.345 40.800 0.338 0.000 1.100 109 D HN 0.390 nan 8.370 nan 0.000 0.486 110 L N 2.914 124.282 121.223 0.242 0.000 2.298 110 L HA 0.678 5.039 4.340 0.037 0.000 0.284 110 L C 0.081 177.206 176.870 0.426 0.000 1.013 110 L CA -0.825 54.125 54.840 0.183 0.000 0.824 110 L CB 1.593 43.479 42.059 -0.289 0.000 1.221 110 L HN 0.406 nan 8.230 nan 0.000 0.418 111 A N 3.716 126.825 122.820 0.481 0.000 2.374 111 A HA 0.872 5.214 4.320 0.037 0.000 0.317 111 A C -0.904 176.871 177.584 0.319 0.000 1.094 111 A CA -0.537 51.745 52.037 0.409 0.000 0.765 111 A CB 1.979 21.212 19.000 0.388 0.000 1.268 111 A HN 0.371 nan 8.150 nan 0.000 0.438 112 V N 1.878 121.871 119.914 0.132 0.000 2.444 112 V HA 0.419 4.561 4.120 0.037 0.000 0.294 112 V C -1.279 174.750 176.094 -0.108 0.000 1.022 112 V CA -0.218 62.152 62.300 0.117 0.000 0.850 112 V CB 1.099 33.008 31.823 0.143 0.000 0.992 112 V HN 0.714 nan 8.190 nan 0.000 0.426 113 F N 5.192 125.232 119.950 0.150 0.000 2.391 113 F HA 0.363 4.915 4.527 0.042 0.000 0.359 113 F C 0.757 176.607 175.800 0.084 0.000 1.122 113 F CA -0.460 57.579 58.000 0.065 0.000 1.120 113 F CB 0.982 39.997 39.000 0.024 0.000 1.142 113 F HN 0.705 nan 8.300 nan 0.000 0.483 114 Y N 0.598 120.968 120.300 0.116 0.000 2.458 114 Y HA 0.701 5.273 4.550 0.036 0.000 0.256 114 Y C 0.616 176.566 175.900 0.083 0.000 1.159 114 Y CA -0.335 57.812 58.100 0.080 0.000 1.261 114 Y CB -0.078 38.404 38.460 0.037 0.000 1.119 114 Y HN 0.438 nan 8.280 nan 0.000 0.524 115 G N 1.013 109.682 108.800 -0.218 0.000 2.827 115 G HA2 0.603 4.584 3.960 0.037 0.000 0.296 115 G HA3 0.603 4.584 3.960 0.037 0.000 0.296 115 G C -1.402 173.448 174.900 -0.083 0.000 1.362 115 G CA -1.364 43.649 45.100 -0.145 0.000 0.809 115 G HN 0.341 nan 8.290 nan 0.000 0.522 116 R N -1.946 118.519 120.500 -0.059 0.000 2.944 116 R HA 0.647 5.009 4.340 0.037 0.000 0.233 116 R C -0.370 175.909 176.300 -0.035 0.000 1.346 116 R CA -0.508 55.573 56.100 -0.033 0.000 1.082 116 R CB 0.444 30.735 30.300 -0.015 0.000 1.434 116 R HN 0.310 nan 8.270 nan 0.000 0.510 117 N N 0.065 118.752 118.700 -0.021 0.000 2.756 117 N HA -0.143 4.619 4.740 0.037 0.000 0.248 117 N C -1.585 173.927 175.510 0.002 0.000 1.062 117 N CA 0.804 53.849 53.050 -0.007 0.000 0.696 117 N CB -1.454 37.030 38.487 -0.006 0.000 0.946 117 N HN 0.643 nan 8.380 nan 0.000 0.548 118 N N 0.574 119.276 118.700 0.003 0.000 2.405 118 N HA 0.549 5.311 4.740 0.037 0.000 0.299 118 N C -0.052 175.495 175.510 0.063 0.000 1.075 118 N CA -0.307 52.765 53.050 0.036 0.000 0.884 118 N CB 1.623 40.127 38.487 0.028 0.000 1.194 118 N HN 0.161 nan 8.380 nan 0.000 0.491 119 L N 1.727 123.026 121.223 0.127 0.000 2.381 119 L HA 0.422 4.784 4.340 0.037 0.000 0.274 119 L C -0.042 176.991 176.870 0.272 0.000 0.988 119 L CA -0.599 54.365 54.840 0.206 0.000 0.824 119 L CB 2.082 44.248 42.059 0.178 0.000 1.263 119 L HN 0.294 nan 8.230 nan 0.000 0.410 120 L N 5.336 126.770 121.223 0.352 0.000 2.399 120 L HA 0.337 4.699 4.340 0.037 0.000 0.257 120 L C -0.883 176.226 176.870 0.399 0.000 1.236 120 L CA -0.006 55.096 54.840 0.437 0.000 1.144 120 L CB 0.351 42.678 42.059 0.446 0.000 1.379 120 L HN 0.380 nan 8.230 nan 0.000 0.414 121 L N 3.166 124.496 121.223 0.179 0.000 2.493 121 L HA 0.537 4.899 4.340 0.037 0.000 0.265 121 L C -0.912 175.731 176.870 -0.378 0.000 0.954 121 L CA -0.271 54.446 54.840 -0.204 0.000 0.844 121 L CB 1.948 43.687 42.059 -0.532 0.000 1.302 121 L HN 0.425 nan 8.230 nan 0.000 0.405 122 N N 1.910 120.282 118.700 -0.548 0.000 2.571 122 N HA 0.613 5.375 4.740 0.037 0.000 0.273 122 N C 0.244 175.505 175.510 -0.416 0.000 1.340 122 N CA -0.330 52.307 53.050 -0.688 0.000 0.789 122 N CB 1.346 39.058 38.487 -1.290 0.000 1.514 122 N HN 0.508 nan 8.380 nan 0.000 0.499 123 G N -1.345 107.249 108.800 -0.343 0.000 2.985 123 G HA2 -0.014 3.968 3.960 0.037 0.000 0.209 123 G HA3 -0.014 3.968 3.960 0.037 0.000 0.209 123 G C -0.027 174.762 174.900 -0.186 0.000 1.165 123 G CA 0.050 45.014 45.100 -0.228 0.000 0.776 123 G HN 0.612 nan 8.290 nan 0.000 0.541 124 D N -0.220 120.052 120.400 -0.213 0.000 2.149 124 D HA 0.005 4.667 4.640 0.037 0.000 0.206 124 D C 1.873 178.117 176.300 -0.093 0.000 0.967 124 D CA 1.197 55.118 54.000 -0.131 0.000 0.848 124 D CB 0.160 40.896 40.800 -0.107 0.000 0.998 124 D HN 0.215 nan 8.370 nan 0.000 0.474 125 T N -1.680 112.809 114.554 -0.107 0.000 3.080 125 T HA 0.440 4.812 4.350 0.037 0.000 0.280 125 T C 0.671 175.335 174.700 -0.060 0.000 0.926 125 T CA 0.730 62.801 62.100 -0.050 0.000 0.883 125 T CB 0.385 69.261 68.868 0.013 0.000 1.194 125 T HN 0.344 nan 8.240 nan 0.000 0.541 126 G N 1.068 109.778 108.800 -0.150 0.000 2.662 126 G HA2 -0.181 3.801 3.960 0.037 0.000 0.236 126 G HA3 -0.181 3.801 3.960 0.037 0.000 0.236 126 G C -0.859 173.919 174.900 -0.203 0.000 1.212 126 G CA -0.354 44.607 45.100 -0.232 0.000 0.968 126 G HN 0.399 nan 8.290 nan 0.000 0.576 127 W N 0.958 122.264 121.300 0.010 0.000 2.238 127 W HA 0.473 5.155 4.660 0.036 0.000 0.321 127 W C 0.743 177.316 176.519 0.090 0.000 1.293 127 W CA 0.285 57.656 57.345 0.045 0.000 1.204 127 W CB 1.335 30.821 29.460 0.044 0.000 1.167 127 W HN 0.781 nan 8.180 nan 0.000 0.553 128 V N 2.277 122.440 119.914 0.415 0.000 2.315 128 V HA 0.376 4.518 4.120 0.037 0.000 0.265 128 V C -2.582 173.808 176.094 0.495 0.000 1.019 128 V CA -2.864 59.685 62.300 0.415 0.000 0.824 128 V CB 0.118 32.193 31.823 0.420 0.000 1.072 128 V HN 0.262 nan 8.190 nan 0.000 0.448 129 P HA 0.406 nan 4.420 nan 0.000 0.271 129 P C 0.494 177.883 177.300 0.148 0.000 1.216 129 P CA 0.756 63.988 63.100 0.219 0.000 0.776 129 P CB 1.086 32.836 31.700 0.084 0.000 0.881 130 G N 1.659 110.412 108.800 -0.077 0.000 2.420 130 G HA2 0.336 4.318 3.960 0.037 0.000 0.331 130 G HA3 0.336 4.318 3.960 0.037 0.000 0.331 130 G C -0.743 173.952 174.900 -0.342 0.000 1.168 130 G CA -0.567 44.094 45.100 -0.732 0.000 0.936 130 G HN 0.300 nan 8.290 nan 0.000 0.479 131 N N 0.461 118.988 118.700 -0.287 0.000 2.411 131 N HA 0.239 5.000 4.740 0.037 0.000 0.259 131 N C 0.036 175.559 175.510 0.023 0.000 1.103 131 N CA -0.230 52.763 53.050 -0.095 0.000 0.954 131 N CB 1.789 40.227 38.487 -0.082 0.000 1.085 131 N HN 0.165 nan 8.380 nan 0.000 0.485 132 V N 4.581 124.497 119.914 0.004 0.000 2.427 132 V HA 0.129 4.271 4.120 0.037 0.000 0.268 132 V C 0.675 176.814 176.094 0.076 0.000 1.046 132 V CA -0.086 62.223 62.300 0.015 0.000 0.970 132 V CB -0.543 31.258 31.823 -0.037 0.000 1.001 132 V HN 0.666 nan 8.190 nan 0.000 0.476 133 F N 2.666 122.619 119.950 0.005 0.000 2.767 133 F HA 0.866 5.413 4.527 0.034 0.000 0.323 133 F C 0.429 176.250 175.800 0.035 0.000 1.091 133 F CA -0.038 57.963 58.000 0.001 0.000 1.192 133 F CB 0.196 39.194 39.000 -0.005 0.000 1.056 133 F HN 0.427 nan 8.300 nan 0.000 0.571 134 A N 0.163 122.668 122.820 -0.525 0.000 2.594 134 A HA 0.779 5.121 4.320 0.037 0.000 0.291 134 A C -0.994 176.491 177.584 -0.164 0.000 1.105 134 A CA -0.603 51.258 52.037 -0.293 0.000 0.694 134 A CB 1.114 19.915 19.000 -0.332 0.000 1.291 134 A HN 0.107 nan 8.150 nan 0.000 0.410 135 T N 1.514 116.032 114.554 -0.060 0.000 2.881 135 T HA 0.472 4.844 4.350 0.037 0.000 0.291 135 T C -0.338 174.387 174.700 0.042 0.000 0.990 135 T CA -0.071 62.025 62.100 -0.006 0.000 0.976 135 T CB 0.601 69.470 68.868 0.002 0.000 0.970 135 T HN 0.467 nan 8.240 nan 0.000 0.438 136 I N 3.589 124.193 120.570 0.056 0.000 2.533 136 I HA 0.074 4.266 4.170 0.037 0.000 0.284 136 I C 1.448 177.611 176.117 0.077 0.000 1.109 136 I CA 0.093 61.438 61.300 0.075 0.000 1.412 136 I CB 0.929 38.972 38.000 0.073 0.000 1.396 136 I HN 0.555 nan 8.210 nan 0.000 0.543 137 V N 1.522 121.492 119.914 0.093 0.000 3.604 137 V HA 0.365 4.507 4.120 0.037 0.000 0.277 137 V C 0.330 176.453 176.094 0.048 0.000 1.399 137 V CA 0.180 62.530 62.300 0.083 0.000 1.034 137 V CB -0.373 31.530 31.823 0.135 0.000 0.824 137 V HN 0.742 nan 8.190 nan 0.000 0.439 138 E N 0.357 120.581 120.200 0.039 0.000 2.308 138 E HA 0.607 4.979 4.350 0.037 0.000 0.275 138 E C 0.414 177.025 176.600 0.018 0.000 0.890 138 E CA -0.555 55.855 56.400 0.016 0.000 0.754 138 E CB 1.750 31.444 29.700 -0.011 0.000 1.207 138 E HN 0.395 nan 8.360 nan 0.000 0.426 139 G N 1.465 110.273 108.800 0.014 0.000 2.143 139 G HA2 -0.296 3.686 3.960 0.037 0.000 0.249 139 G HA3 -0.296 3.686 3.960 0.037 0.000 0.249 139 G C 0.592 175.505 174.900 0.021 0.000 0.981 139 G CA 0.454 45.561 45.100 0.011 0.000 0.665 139 G HN 0.492 nan 8.290 nan 0.000 0.528 140 L N 0.820 122.065 121.223 0.036 0.000 2.012 140 L HA 0.051 4.413 4.340 0.037 0.000 0.210 140 L C 2.298 179.202 176.870 0.057 0.000 1.073 140 L CA 3.032 57.904 54.840 0.055 0.000 0.748 140 L CB -0.439 41.660 42.059 0.066 0.000 0.891 140 L HN 0.240 nan 8.230 nan 0.000 0.431 141 D N -0.500 119.928 120.400 0.047 0.000 2.123 141 D HA -0.134 4.528 4.640 0.037 0.000 0.196 141 D C 1.071 177.390 176.300 0.032 0.000 0.992 141 D CA 0.891 54.919 54.000 0.047 0.000 0.833 141 D CB -0.161 40.661 40.800 0.037 0.000 0.954 141 D HN 0.467 nan 8.370 nan 0.000 0.455 145 A N 0.669 123.473 122.820 -0.026 0.000 1.902 145 A HA 0.279 4.621 4.320 0.037 0.000 0.217 145 A C 2.358 179.908 177.584 -0.056 0.000 1.181 145 A CA 2.541 54.568 52.037 -0.017 0.000 0.623 145 A CB -0.971 18.031 19.000 0.004 0.000 0.818 145 A HN 1.630 nan 8.150 nan 0.000 0.443 146 A N -1.143 121.628 122.820 -0.082 0.000 1.933 146 A HA -0.152 4.190 4.320 0.037 0.000 0.218 146 A C 2.259 179.767 177.584 -0.127 0.000 1.175 146 A CA 1.685 53.669 52.037 -0.087 0.000 0.628 146 A CB -1.142 17.809 19.000 -0.083 0.000 0.814 146 A HN 0.605 nan 8.150 nan 0.000 0.444 147 C N -1.195 117.942 119.300 -0.271 0.000 2.457 147 C HA -0.053 4.429 4.460 0.037 0.000 0.278 147 C C 2.769 177.634 174.990 -0.209 0.000 1.309 147 C CA 1.021 59.790 59.018 -0.414 0.000 1.735 147 C CB -1.157 25.884 27.740 -1.166 0.000 1.992 147 C HN 0.781 nan 8.230 nan 0.000 0.493 148 Q N 1.094 120.800 119.800 -0.157 0.000 2.096 148 Q HA -0.289 4.073 4.340 0.037 0.000 0.204 148 Q C 1.590 177.695 176.000 0.175 0.000 0.982 148 Q CA 2.361 58.267 55.803 0.171 0.000 0.850 148 Q CB -0.264 28.577 28.738 0.172 0.000 0.901 148 Q HN 0.705 nan 8.270 nan 0.000 0.422 149 D N -0.532 119.898 120.400 0.049 0.000 2.224 149 D HA -0.075 4.587 4.640 0.037 0.000 0.205 149 D C 1.699 178.008 176.300 0.015 0.000 0.965 149 D CA 0.774 54.782 54.000 0.015 0.000 0.852 149 D CB 0.026 40.818 40.800 -0.014 0.000 0.947 149 D HN 0.369 nan 8.370 nan 0.000 0.494 150 I N -0.303 120.293 120.570 0.045 0.000 2.286 150 I HA -0.058 4.134 4.170 0.037 0.000 0.245 150 I C 1.222 177.414 176.117 0.126 0.000 1.104 150 I CA 0.055 61.398 61.300 0.071 0.000 1.397 150 I CB -0.222 37.833 38.000 0.091 0.000 1.072 150 I HN 0.226 nan 8.210 nan 0.000 0.417 154 G N -0.716 108.054 108.800 -0.051 0.000 2.756 154 G HA2 0.392 4.374 3.960 0.037 0.000 0.678 154 G HA3 0.392 4.374 3.960 0.037 0.000 0.678 154 G C 0.463 175.348 174.900 -0.025 0.000 1.349 154 G CA 0.439 45.522 45.100 -0.029 0.000 0.847 154 G HN 1.624 nan 8.290 nan 0.000 0.548 155 A N 0.125 122.925 122.820 -0.033 0.000 2.538 155 A HA 0.526 4.868 4.320 0.037 0.000 0.269 155 A C 1.131 178.656 177.584 -0.098 0.000 1.231 155 A CA 0.230 52.222 52.037 -0.076 0.000 0.948 155 A CB 0.112 19.044 19.000 -0.113 0.000 1.110 155 A HN 0.621 nan 8.150 nan 0.000 0.529 156 R N 1.713 122.174 120.500 -0.066 0.000 2.538 156 R HA 0.089 4.451 4.340 0.037 0.000 0.282 156 R C -0.444 175.815 176.300 -0.068 0.000 1.009 156 R CA 0.320 56.383 56.100 -0.062 0.000 1.063 156 R CB -0.237 30.038 30.300 -0.041 0.000 0.945 156 R HN 0.392 nan 8.270 nan 0.000 0.414 157 D N -0.003 120.353 120.400 -0.073 0.000 3.039 157 D HA -0.205 4.457 4.640 0.037 0.000 0.222 157 D C 0.024 176.276 176.300 -0.079 0.000 1.179 157 D CA 1.346 55.306 54.000 -0.067 0.000 0.880 157 D CB -0.437 40.333 40.800 -0.049 0.000 1.115 157 D HN 0.562 nan 8.370 nan 0.000 0.416 158 E N 0.025 120.163 120.200 -0.103 0.000 2.204 158 E HA 0.566 4.938 4.350 0.037 0.000 0.276 158 E C -0.889 175.632 176.600 -0.133 0.000 0.974 158 E CA -0.242 56.094 56.400 -0.107 0.000 0.815 158 E CB 1.136 30.773 29.700 -0.105 0.000 1.119 158 E HN -0.069 nan 8.360 nan 0.000 0.393 159 T N 3.985 118.474 114.554 -0.109 0.000 2.881 159 T HA 0.395 4.767 4.350 0.037 0.000 0.290 159 T C -1.217 173.429 174.700 -0.091 0.000 1.000 159 T CA -0.625 61.416 62.100 -0.099 0.000 0.978 159 T CB 0.736 69.562 68.868 -0.070 0.000 0.997 159 T HN 0.399 nan 8.240 nan 0.000 0.443 160 L N 3.571 124.750 121.223 -0.074 0.000 2.264 160 L HA 0.639 5.001 4.340 0.037 0.000 0.289 160 L C -0.380 176.464 176.870 -0.043 0.000 1.044 160 L CA 0.321 55.112 54.840 -0.081 0.000 0.807 160 L CB 0.928 42.974 42.059 -0.021 0.000 1.192 160 L HN 0.645 nan 8.230 nan 0.000 0.425 161 T N 5.745 120.207 114.554 -0.154 0.000 2.809 161 T HA 0.505 4.877 4.350 0.037 0.000 0.284 161 T C -0.774 173.807 174.700 -0.199 0.000 0.992 161 T CA -0.055 62.002 62.100 -0.072 0.000 0.957 161 T CB 0.365 69.198 68.868 -0.059 0.000 0.942 161 T HN 0.186 nan 8.240 nan 0.000 0.439 162 F N 2.831 122.784 119.950 0.005 0.000 2.415 162 F HA 0.607 5.153 4.527 0.031 0.000 0.348 162 F C 1.005 176.781 175.800 -0.040 0.000 1.119 162 F CA -0.584 57.427 58.000 0.018 0.000 1.069 162 F CB 1.378 40.416 39.000 0.065 0.000 1.124 162 F HN 0.549 nan 8.300 nan 0.000 0.472 163 S N 2.594 118.345 115.700 0.085 0.000 2.595 163 S HA 0.689 5.181 4.470 0.037 0.000 0.281 163 S C -0.794 173.772 174.600 -0.057 0.000 1.117 163 S CA -1.382 56.802 58.200 -0.026 0.000 0.873 163 S CB 1.670 64.844 63.200 -0.043 0.000 1.108 163 S HN 0.589 nan 8.310 nan 0.000 0.477 164 R N 0.758 121.124 120.500 -0.223 0.000 2.489 164 R HA 0.534 4.896 4.340 0.037 0.000 0.287 164 R C 0.123 176.415 176.300 -0.012 0.000 1.053 164 R CA 0.119 56.042 56.100 -0.294 0.000 1.036 164 R CB 0.445 30.338 30.300 -0.680 0.000 0.966 164 R HN 0.799 nan 8.270 nan 0.000 0.432 165 A N 3.471 126.392 122.820 0.169 0.000 2.289 165 A HA 0.369 4.711 4.320 0.037 0.000 0.298 165 A C -0.332 177.384 177.584 0.221 0.000 1.208 165 A CA -0.262 51.878 52.037 0.172 0.000 0.845 165 A CB 0.588 19.708 19.000 0.200 0.000 1.125 165 A HN 0.822 nan 8.150 nan 0.000 0.517 166 E N 0.000 120.284 120.200 0.141 0.000 2.725 166 E HA 0.000 4.372 4.350 0.037 0.000 0.291 166 E CA 0.000 56.489 56.400 0.148 0.000 0.976 166 E CB 0.000 29.798 29.700 0.163 0.000 0.812 166 E HN 0.000 nan 8.360 nan 0.000 0.440