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 1vka_1_A DATA FIRST_RESID 1 DATA SEQUENCE SAVNVYSTSV TSDNLSRHDM LAWINESLQL NLTKIEQLCS GAAYCQFMDM DATA SEQUENCE LFPGSIALKK VKFQAKLEHE YIQNFKILQA GFKRMGVDKI IPVDKLVKGK DATA SEQUENCE FQDNFEFVQW FKKFFDANYD GKDYDPVAAR QG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.518 174.600 -0.136 0.000 1.055 1 S CA 0.000 58.122 58.200 -0.130 0.000 1.107 1 S CB 0.000 63.160 63.200 -0.067 0.000 0.593 2 A N 0.964 123.665 122.820 -0.199 0.000 2.322 2 A HA 0.694 5.008 4.320 -0.010 0.000 0.269 2 A C 0.068 177.659 177.584 0.013 0.000 1.094 2 A CA -0.631 51.360 52.037 -0.077 0.000 0.807 2 A CB 0.268 19.268 19.000 -0.001 0.000 1.047 2 A HN 1.307 nan 8.150 nan 0.000 0.487 3 V N 3.978 123.892 119.914 0.001 0.000 2.470 3 V HA 0.066 4.180 4.120 -0.010 0.000 0.276 3 V C 0.360 176.469 176.094 0.026 0.000 1.040 3 V CA -0.528 61.762 62.300 -0.017 0.000 1.008 3 V CB 0.227 31.998 31.823 -0.087 0.000 0.990 3 V HN 0.844 nan 8.190 nan 0.000 0.477 4 N N 3.213 121.940 118.700 0.044 0.000 2.513 4 N HA 0.455 5.189 4.740 -0.010 0.000 0.274 4 N C -0.697 174.713 175.510 -0.167 0.000 1.189 4 N CA -0.231 52.793 53.050 -0.043 0.000 0.975 4 N CB 2.119 40.518 38.487 -0.147 0.000 1.157 4 N HN 0.396 nan 8.380 nan 0.000 0.465 5 V N 2.737 122.520 119.914 -0.218 0.000 2.487 5 V HA 0.413 4.527 4.120 -0.010 0.000 0.298 5 V C -0.984 174.992 176.094 -0.198 0.000 1.028 5 V CA -0.612 61.615 62.300 -0.122 0.000 0.860 5 V CB 0.707 32.487 31.823 -0.071 0.000 0.991 5 V HN 0.511 nan 8.190 nan 0.000 0.427 6 Y N 1.322 121.731 120.300 0.183 0.000 2.621 6 Y HA 0.337 4.881 4.550 -0.010 0.000 0.334 6 Y C 1.666 177.631 175.900 0.109 0.000 1.074 6 Y CA -0.313 57.867 58.100 0.133 0.000 1.149 6 Y CB 1.793 40.293 38.460 0.066 0.000 1.302 6 Y HN 0.619 nan 8.280 nan 0.000 0.501 7 S N -1.640 114.208 115.700 0.246 0.000 2.442 7 S HA -0.172 4.292 4.470 -0.010 0.000 0.236 7 S C 1.312 175.981 174.600 0.115 0.000 1.007 7 S CA 1.656 59.942 58.200 0.144 0.000 0.965 7 S CB -1.018 62.240 63.200 0.096 0.000 0.773 7 S HN 0.851 nan 8.310 nan 0.000 0.504 8 T N -1.207 113.428 114.554 0.136 0.000 3.081 8 T HA 0.275 4.619 4.350 -0.010 0.000 0.250 8 T C 0.673 175.427 174.700 0.090 0.000 1.100 8 T CA -0.128 62.021 62.100 0.082 0.000 1.038 8 T CB -0.265 68.625 68.868 0.037 0.000 0.962 8 T HN 0.248 nan 8.240 nan 0.000 0.516 9 S N 1.598 117.383 115.700 0.142 0.000 2.572 9 S HA 0.379 4.843 4.470 -0.010 0.000 0.279 9 S C 0.188 174.815 174.600 0.045 0.000 1.341 9 S CA -0.699 57.563 58.200 0.105 0.000 1.043 9 S CB 1.043 64.314 63.200 0.119 0.000 0.887 9 S HN 0.279 nan 8.310 nan 0.000 0.516 10 V N 3.870 123.796 119.914 0.021 0.000 2.455 10 V HA 0.435 4.549 4.120 -0.010 0.000 0.273 10 V C 0.778 176.856 176.094 -0.026 0.000 1.045 10 V CA -0.177 62.121 62.300 -0.003 0.000 0.976 10 V CB 0.347 32.166 31.823 -0.008 0.000 0.993 10 V HN 1.091 nan 8.190 nan 0.000 0.475 11 T N 1.243 115.774 114.554 -0.038 0.000 2.838 11 T HA 0.542 4.886 4.350 -0.010 0.000 0.292 11 T C 0.007 174.664 174.700 -0.071 0.000 1.113 11 T CA -0.719 61.338 62.100 -0.070 0.000 1.008 11 T CB 1.641 70.455 68.868 -0.089 0.000 1.259 11 T HN 0.414 nan 8.240 nan 0.000 0.520 12 S N 1.117 116.759 115.700 -0.096 0.000 2.580 12 S HA 0.212 4.676 4.470 -0.010 0.000 0.266 12 S C 0.017 174.567 174.600 -0.082 0.000 1.354 12 S CA -0.486 57.660 58.200 -0.089 0.000 1.008 12 S CB -0.156 62.974 63.200 -0.116 0.000 0.898 12 S HN 0.739 nan 8.310 nan 0.000 0.555 13 D N 1.819 122.181 120.400 -0.063 0.000 2.400 13 D HA 0.083 4.717 4.640 -0.010 0.000 0.238 13 D C 0.271 176.530 176.300 -0.070 0.000 1.157 13 D CA 0.134 54.104 54.000 -0.050 0.000 0.889 13 D CB 0.134 40.918 40.800 -0.027 0.000 1.199 13 D HN 0.306 nan 8.370 nan 0.000 0.436 14 N N 0.297 118.960 118.700 -0.060 0.000 2.416 14 N HA 0.126 4.860 4.740 -0.010 0.000 0.246 14 N C -0.184 175.301 175.510 -0.041 0.000 1.260 14 N CA 0.009 53.011 53.050 -0.081 0.000 0.897 14 N CB 0.406 38.845 38.487 -0.080 0.000 1.110 14 N HN 0.258 nan 8.380 nan 0.000 0.439 15 L N 0.409 121.607 121.223 -0.041 0.000 2.334 15 L HA 0.369 4.703 4.340 -0.010 0.000 0.275 15 L C 0.990 177.968 176.870 0.179 0.000 1.036 15 L CA -0.870 53.999 54.840 0.049 0.000 0.807 15 L CB 1.309 43.391 42.059 0.037 0.000 1.231 15 L HN 0.577 nan 8.230 nan 0.000 0.438 16 S N 1.205 117.033 115.700 0.212 0.000 2.596 16 S HA 0.100 4.563 4.470 -0.010 0.000 0.260 16 S C 1.122 175.893 174.600 0.285 0.000 1.336 16 S CA -0.407 57.963 58.200 0.284 0.000 0.993 16 S CB 0.710 64.059 63.200 0.248 0.000 0.923 16 S HN 0.763 nan 8.310 nan 0.000 0.567 17 R N 0.455 120.991 120.500 0.061 0.000 2.081 17 R HA -0.134 4.200 4.340 -0.010 0.000 0.235 17 R C 1.785 178.008 176.300 -0.128 0.000 1.131 17 R CA 2.008 58.029 56.100 -0.132 0.000 0.960 17 R CB -1.278 28.745 30.300 -0.461 0.000 0.856 17 R HN 0.860 nan 8.270 nan 0.000 0.436 18 H N 0.834 119.975 119.070 0.118 0.000 2.389 18 H HA -0.010 4.539 4.556 -0.010 0.000 0.299 18 H C 1.346 176.747 175.328 0.122 0.000 1.081 18 H CA 1.471 57.578 56.048 0.099 0.000 1.345 18 H CB -0.171 29.630 29.762 0.066 0.000 1.393 18 H HN 0.286 nan 8.280 nan 0.000 0.520 19 D N 0.133 120.673 120.400 0.233 0.000 2.183 19 D HA -0.103 4.531 4.640 -0.010 0.000 0.203 19 D C 2.071 178.497 176.300 0.210 0.000 0.969 19 D CA 0.710 54.825 54.000 0.190 0.000 0.842 19 D CB -0.189 40.702 40.800 0.151 0.000 0.957 19 D HN 0.256 nan 8.370 nan 0.000 0.484 20 M N 0.193 119.932 119.600 0.231 0.000 2.132 20 M HA -0.031 4.443 4.480 -0.010 0.000 0.263 20 M C 1.814 178.299 176.300 0.309 0.000 1.065 20 M CA 1.191 56.669 55.300 0.296 0.000 1.122 20 M CB -0.273 32.528 32.600 0.336 0.000 1.365 20 M HN -0.072 nan 8.290 nan 0.000 0.411 21 L N -0.471 120.880 121.223 0.214 0.000 2.083 21 L HA -0.168 4.166 4.340 -0.010 0.000 0.209 21 L C 2.529 179.477 176.870 0.130 0.000 1.083 21 L CA 1.159 56.089 54.840 0.149 0.000 0.752 21 L CB -1.127 40.996 42.059 0.108 0.000 0.899 21 L HN 0.429 nan 8.230 nan 0.000 0.433 22 A N -0.543 122.372 122.820 0.158 0.000 1.902 22 A HA -0.276 4.038 4.320 -0.010 0.000 0.217 22 A C 1.989 179.665 177.584 0.153 0.000 1.181 22 A CA 1.599 53.715 52.037 0.132 0.000 0.623 22 A CB -1.024 18.057 19.000 0.136 0.000 0.818 22 A HN 0.639 nan 8.150 nan 0.000 0.443 23 W N 0.708 122.028 121.300 0.032 0.000 2.335 23 W HA -0.186 4.466 4.660 -0.014 0.000 0.311 23 W C 1.705 178.253 176.519 0.049 0.000 1.213 23 W CA 1.947 59.297 57.345 0.008 0.000 1.274 23 W CB -0.464 28.973 29.460 -0.038 0.000 1.148 23 W HN 0.294 nan 8.180 nan 0.000 0.498 24 I N 1.065 121.529 120.570 -0.176 0.000 2.179 24 I HA -0.362 3.801 4.170 -0.010 0.000 0.242 24 I C 2.270 178.221 176.117 -0.276 0.000 1.088 24 I CA 1.646 62.737 61.300 -0.348 0.000 1.357 24 I CB -0.800 37.128 38.000 -0.120 0.000 1.051 24 I HN 0.018 nan 8.210 nan 0.000 0.409 25 N N 0.694 119.314 118.700 -0.134 0.000 2.084 25 N HA -0.173 4.561 4.740 -0.010 0.000 0.190 25 N C 1.796 177.238 175.510 -0.113 0.000 1.030 25 N CA 1.369 54.354 53.050 -0.108 0.000 0.849 25 N CB -0.243 38.219 38.487 -0.042 0.000 1.012 25 N HN 0.432 nan 8.380 nan 0.000 0.423 26 E N 0.159 120.309 120.200 -0.084 0.000 2.072 26 E HA -0.003 4.341 4.350 -0.010 0.000 0.191 26 E C 1.925 178.468 176.600 -0.096 0.000 0.985 26 E CA 1.018 57.383 56.400 -0.058 0.000 0.801 26 E CB 0.026 29.728 29.700 0.004 0.000 0.750 26 E HN 0.215 nan 8.360 nan 0.000 0.452 27 S N 0.676 116.264 115.700 -0.186 0.000 2.383 27 S HA -0.035 4.429 4.470 -0.010 0.000 0.227 27 S C 1.761 176.238 174.600 -0.205 0.000 1.026 27 S CA 0.806 58.889 58.200 -0.195 0.000 0.981 27 S CB 0.054 63.040 63.200 -0.357 0.000 0.818 27 S HN 0.180 nan 8.310 nan 0.000 0.472 28 L N 0.822 121.856 121.223 -0.314 0.000 2.693 28 L HA 0.239 4.573 4.340 -0.010 0.000 0.235 28 L C -0.205 176.537 176.870 -0.213 0.000 1.127 28 L CA -0.077 54.576 54.840 -0.311 0.000 0.914 28 L CB -0.026 41.726 42.059 -0.512 0.000 1.193 28 L HN 0.093 nan 8.230 nan 0.000 0.502 29 Q N 1.198 120.899 119.800 -0.165 0.000 2.453 29 Q HA -0.151 4.183 4.340 -0.010 0.000 0.330 29 Q C -0.724 175.195 176.000 -0.135 0.000 1.417 29 Q CA 0.985 56.712 55.803 -0.127 0.000 0.902 29 Q CB -1.744 26.926 28.738 -0.114 0.000 1.154 29 Q HN 0.466 nan 8.270 nan 0.000 0.395 30 L N -0.260 120.882 121.223 -0.135 0.000 2.260 30 L HA 0.527 4.861 4.340 -0.010 0.000 0.265 30 L C 1.055 177.877 176.870 -0.080 0.000 1.015 30 L CA -0.873 53.898 54.840 -0.117 0.000 0.826 30 L CB 1.069 43.042 42.059 -0.142 0.000 1.373 30 L HN 0.025 nan 8.230 nan 0.000 0.450 31 N N 1.238 119.900 118.700 -0.062 0.000 2.610 31 N HA 0.305 5.039 4.740 -0.010 0.000 0.307 31 N C -0.891 174.603 175.510 -0.027 0.000 1.813 31 N CA -0.103 52.924 53.050 -0.038 0.000 0.901 31 N CB 0.955 39.423 38.487 -0.032 0.000 1.354 31 N HN 0.369 nan 8.380 nan 0.000 0.491 32 L N 0.986 122.189 121.223 -0.033 0.000 2.456 32 L HA 0.098 4.432 4.340 -0.010 0.000 0.272 32 L C 1.820 178.692 176.870 0.004 0.000 1.189 32 L CA 0.550 55.378 54.840 -0.020 0.000 0.846 32 L CB 0.701 42.742 42.059 -0.031 0.000 1.111 32 L HN 0.234 nan 8.230 nan 0.000 0.475 33 T N -1.464 113.097 114.554 0.012 0.000 3.010 33 T HA 0.221 4.565 4.350 -0.010 0.000 0.257 33 T C 0.436 175.157 174.700 0.034 0.000 1.020 33 T CA -0.153 61.963 62.100 0.026 0.000 0.938 33 T CB 0.348 69.228 68.868 0.020 0.000 1.049 33 T HN 0.479 nan 8.240 nan 0.000 0.522 34 K N 0.277 120.697 120.400 0.034 0.000 2.523 34 K HA 0.498 4.812 4.320 -0.010 0.000 0.257 34 K C 0.197 176.840 176.600 0.073 0.000 0.932 34 K CA -0.921 55.396 56.287 0.051 0.000 0.812 34 K CB 2.037 34.565 32.500 0.048 0.000 1.326 34 K HN -0.234 nan 8.250 nan 0.000 0.433 35 I N 1.822 122.465 120.570 0.120 0.000 2.264 35 I HA -0.229 3.935 4.170 -0.010 0.000 0.248 35 I C 1.345 177.534 176.117 0.120 0.000 1.111 35 I CA 1.731 63.114 61.300 0.139 0.000 1.382 35 I CB -0.521 37.567 38.000 0.147 0.000 1.060 35 I HN 0.738 nan 8.210 nan 0.000 0.418 36 E N 0.580 120.870 120.200 0.149 0.000 2.267 36 E HA -0.235 4.109 4.350 -0.010 0.000 0.197 36 E C 2.047 178.671 176.600 0.039 0.000 0.998 36 E CA 0.800 57.267 56.400 0.113 0.000 0.830 36 E CB -0.278 29.500 29.700 0.130 0.000 0.751 36 E HN 0.541 nan 8.360 nan 0.000 0.491 37 Q N -0.298 119.510 119.800 0.013 0.000 2.436 37 Q HA -0.007 4.327 4.340 -0.010 0.000 0.209 37 Q C 1.461 177.394 176.000 -0.112 0.000 0.965 37 Q CA 0.407 56.178 55.803 -0.053 0.000 0.910 37 Q CB 0.055 28.770 28.738 -0.038 0.000 0.980 37 Q HN 0.336 nan 8.270 nan 0.000 0.491 38 L N 0.270 121.457 121.223 -0.061 0.000 2.551 38 L HA -0.114 4.220 4.340 -0.010 0.000 0.228 38 L C 2.351 179.215 176.870 -0.010 0.000 1.153 38 L CA 0.074 54.856 54.840 -0.097 0.000 0.851 38 L CB -0.585 41.471 42.059 -0.005 0.000 0.959 38 L HN 0.503 nan 8.230 nan 0.000 0.451 39 C N -1.968 117.301 119.300 -0.051 0.000 2.409 39 C HA -0.127 4.327 4.460 -0.010 0.000 0.284 39 C C 3.000 177.825 174.990 -0.275 0.000 1.354 39 C CA 0.524 59.503 59.018 -0.065 0.000 1.787 39 C CB -1.497 26.156 27.740 -0.144 0.000 1.900 39 C HN 0.657 nan 8.230 nan 0.000 0.520 40 S N 0.308 115.676 115.700 -0.553 0.000 2.461 40 S HA 0.333 4.797 4.470 -0.010 0.000 0.228 40 S C 1.881 176.244 174.600 -0.395 0.000 1.005 40 S CA 1.503 59.282 58.200 -0.701 0.000 0.942 40 S CB -0.805 62.077 63.200 -0.531 0.000 0.776 40 S HN 1.817 nan 8.310 nan 0.000 0.514 41 G N 0.855 109.346 108.800 -0.514 0.000 2.234 41 G HA2 -0.308 3.646 3.960 -0.010 0.000 0.260 41 G HA3 -0.308 3.646 3.960 -0.010 0.000 0.260 41 G C 1.143 175.691 174.900 -0.587 0.000 0.987 41 G CA 0.460 44.968 45.100 -0.987 0.000 0.625 41 G HN 1.263 nan 8.290 nan 0.000 0.532 42 A N 0.556 123.105 122.820 -0.452 0.000 1.902 42 A HA 0.403 4.717 4.320 -0.010 0.000 0.217 42 A C 2.862 180.278 177.584 -0.281 0.000 1.181 42 A CA 2.889 54.668 52.037 -0.431 0.000 0.623 42 A CB -0.927 17.838 19.000 -0.392 0.000 0.818 42 A HN 1.803 nan 8.150 nan 0.000 0.443 43 A N -1.158 121.467 122.820 -0.326 0.000 1.902 43 A HA -0.064 4.250 4.320 -0.010 0.000 0.217 43 A C 2.071 179.479 177.584 -0.292 0.000 1.181 43 A CA 1.624 53.435 52.037 -0.378 0.000 0.623 43 A CB -0.848 17.868 19.000 -0.474 0.000 0.818 43 A HN 0.558 nan 8.150 nan 0.000 0.443 44 Y N -0.263 119.941 120.300 -0.160 0.000 2.165 44 Y HA -0.263 4.280 4.550 -0.011 0.000 0.286 44 Y C 2.914 178.851 175.900 0.060 0.000 1.155 44 Y CA 0.681 58.685 58.100 -0.159 0.000 1.164 44 Y CB -1.460 36.812 38.460 -0.313 0.000 0.978 44 Y HN 0.378 nan 8.280 nan 0.000 0.513 45 C N -0.562 118.782 119.300 0.072 0.000 2.413 45 C HA -0.248 4.206 4.460 -0.010 0.000 0.276 45 C C 2.806 177.904 174.990 0.180 0.000 1.248 45 C CA 1.488 60.560 59.018 0.089 0.000 1.742 45 C CB -1.138 26.547 27.740 -0.092 0.000 2.017 45 C HN 0.589 nan 8.230 nan 0.000 0.481 46 Q N -0.600 119.274 119.800 0.123 0.000 2.119 46 Q HA -0.128 4.206 4.340 -0.010 0.000 0.201 46 Q C 1.965 178.024 176.000 0.099 0.000 0.972 46 Q CA 1.561 57.449 55.803 0.142 0.000 0.847 46 Q CB -0.243 28.559 28.738 0.107 0.000 0.903 46 Q HN 0.736 nan 8.270 nan 0.000 0.433 47 F N -0.429 119.634 119.950 0.189 0.000 2.161 47 F HA -0.275 4.244 4.527 -0.013 0.000 0.300 47 F C 2.320 178.357 175.800 0.395 0.000 1.089 47 F CA 0.507 58.696 58.000 0.315 0.000 1.282 47 F CB -0.025 39.333 39.000 0.597 0.000 1.010 47 F HN 0.203 nan 8.300 nan 0.000 0.485 48 M N -0.223 119.777 119.600 0.665 0.000 2.159 48 M HA -0.225 4.249 4.480 -0.010 0.000 0.263 48 M C 1.791 178.316 176.300 0.376 0.000 1.063 48 M CA 1.585 57.241 55.300 0.593 0.000 1.110 48 M CB -1.123 31.858 32.600 0.635 0.000 1.374 48 M HN 0.121 nan 8.290 nan 0.000 0.411 49 D N 0.016 120.582 120.400 0.277 0.000 2.144 49 D HA -0.183 4.451 4.640 -0.010 0.000 0.199 49 D C 2.078 178.406 176.300 0.046 0.000 0.984 49 D CA 1.224 55.347 54.000 0.206 0.000 0.834 49 D CB 0.011 40.960 40.800 0.249 0.000 0.955 49 D HN 0.272 nan 8.370 nan 0.000 0.465 50 M N -0.468 119.005 119.600 -0.212 0.000 2.132 50 M HA -0.089 4.385 4.480 -0.010 0.000 0.263 50 M C 1.875 178.062 176.300 -0.188 0.000 1.065 50 M CA 1.133 56.113 55.300 -0.534 0.000 1.122 50 M CB -0.002 32.185 32.600 -0.689 0.000 1.365 50 M HN 0.121 nan 8.290 nan 0.000 0.411 51 L N -0.716 120.400 121.223 -0.178 0.000 2.027 51 L HA -0.090 4.244 4.340 -0.010 0.000 0.206 51 L C 0.063 176.489 176.870 -0.739 0.000 1.074 51 L CA 0.934 55.407 54.840 -0.610 0.000 0.745 51 L CB -0.149 41.329 42.059 -0.967 0.000 0.898 51 L HN 0.217 nan 8.230 nan 0.000 0.433 52 F N -0.870 119.134 119.950 0.089 0.000 2.809 52 F HA 0.362 4.884 4.527 -0.009 0.000 0.369 52 F C -2.386 173.481 175.800 0.113 0.000 1.225 52 F CA -2.756 55.296 58.000 0.088 0.000 1.201 52 F CB 0.018 39.083 39.000 0.108 0.000 1.527 52 F HN -0.276 nan 8.300 nan 0.000 0.565 53 P HA 0.171 nan 4.420 nan 0.000 0.261 53 P C 1.005 178.419 177.300 0.191 0.000 1.183 53 P CA 1.247 64.465 63.100 0.196 0.000 0.761 53 P CB 0.729 32.528 31.700 0.165 0.000 0.785 54 G N 2.664 111.573 108.800 0.182 0.000 2.194 54 G HA2 -0.304 3.650 3.960 -0.010 0.000 0.236 54 G HA3 -0.304 3.650 3.960 -0.010 0.000 0.236 54 G C 1.232 176.228 174.900 0.161 0.000 0.987 54 G CA 0.476 45.667 45.100 0.153 0.000 0.635 54 G HN 0.579 nan 8.290 nan 0.000 0.520 55 S N -0.832 114.996 115.700 0.213 0.000 2.453 55 S HA 0.385 4.849 4.470 -0.010 0.000 0.231 55 S C 0.899 175.618 174.600 0.199 0.000 1.005 55 S CA 0.895 59.224 58.200 0.215 0.000 0.949 55 S CB 0.335 63.722 63.200 0.312 0.000 0.774 55 S HN 0.408 nan 8.310 nan 0.000 0.510 56 I N 1.674 122.362 120.570 0.197 0.000 2.474 56 I HA 0.509 4.673 4.170 -0.010 0.000 0.294 56 I C 0.233 176.427 176.117 0.129 0.000 1.005 56 I CA -1.622 59.778 61.300 0.167 0.000 1.113 56 I CB 1.185 39.302 38.000 0.195 0.000 1.289 56 I HN 0.195 nan 8.210 nan 0.000 0.436 57 A N 6.032 128.909 122.820 0.095 0.000 2.981 57 A HA 0.092 4.406 4.320 -0.010 0.000 0.280 57 A C 1.310 178.938 177.584 0.074 0.000 1.797 57 A CA -0.073 52.010 52.037 0.076 0.000 1.456 57 A CB -0.735 18.297 19.000 0.054 0.000 1.057 57 A HN 0.730 nan 8.150 nan 0.000 0.602 58 L N 2.448 123.735 121.223 0.106 0.000 2.079 58 L HA -0.142 4.192 4.340 -0.010 0.000 0.210 58 L C 2.658 179.605 176.870 0.128 0.000 1.081 58 L CA 2.853 57.776 54.840 0.137 0.000 0.752 58 L CB -0.439 41.731 42.059 0.184 0.000 0.896 58 L HN 0.590 nan 8.230 nan 0.000 0.433 59 K N -0.920 119.540 120.400 0.099 0.000 2.360 59 K HA -0.115 4.199 4.320 -0.010 0.000 0.201 59 K C 2.121 178.756 176.600 0.059 0.000 1.046 59 K CA 1.713 58.050 56.287 0.084 0.000 0.945 59 K CB -0.903 nan 32.500 nan 0.000 0.750 59 K HN 0.405 nan 8.250 nan 0.000 0.464 60 K N -0.443 119.977 120.400 0.034 0.000 2.353 60 K HA 0.231 4.545 4.320 -0.010 0.000 0.195 60 K C 0.492 177.064 176.600 -0.048 0.000 1.031 60 K CA 0.217 56.507 56.287 0.005 0.000 1.079 60 K CB 0.520 33.026 32.500 0.009 0.000 0.857 60 K HN 0.376 nan 8.250 nan 0.000 0.535 61 V N 2.772 122.626 119.914 -0.099 0.000 2.585 61 V HA 0.103 4.217 4.120 -0.010 0.000 0.296 61 V C 0.413 176.312 176.094 -0.326 0.000 1.035 61 V CA 0.096 62.214 62.300 -0.303 0.000 1.084 61 V CB 0.596 32.082 31.823 -0.561 0.000 0.953 61 V HN 0.267 nan 8.190 nan 0.000 0.483 62 K N 4.519 124.732 120.400 -0.311 0.000 2.244 62 K HA 0.316 4.630 4.320 -0.010 0.000 0.263 62 K C 0.080 176.543 176.600 -0.229 0.000 1.103 62 K CA -0.150 56.032 56.287 -0.174 0.000 0.966 62 K CB 0.336 32.785 32.500 -0.086 0.000 1.429 62 K HN 0.526 nan 8.250 nan 0.000 0.434 63 F N 0.926 120.857 119.950 -0.032 0.000 2.502 63 F HA -0.081 4.440 4.527 -0.010 0.000 0.298 63 F C 1.566 177.343 175.800 -0.038 0.000 1.111 63 F CA 0.797 58.766 58.000 -0.050 0.000 1.445 63 F CB 0.372 39.338 39.000 -0.057 0.000 1.081 63 F HN 0.380 nan 8.300 nan 0.000 0.558 64 Q N 0.159 120.033 119.800 0.124 0.000 2.186 64 Q HA 0.374 4.708 4.340 -0.010 0.000 0.241 64 Q C 0.331 176.366 176.000 0.059 0.000 0.849 64 Q CA -0.167 55.683 55.803 0.079 0.000 1.053 64 Q CB 0.003 28.779 28.738 0.062 0.000 1.146 64 Q HN 0.168 nan 8.270 nan 0.000 0.475 65 A N 0.586 123.445 122.820 0.065 0.000 2.546 65 A HA 0.140 4.454 4.320 -0.010 0.000 0.243 65 A C 0.911 178.610 177.584 0.191 0.000 1.063 65 A CA 0.200 52.294 52.037 0.093 0.000 0.757 65 A CB 0.354 19.455 19.000 0.169 0.000 0.991 65 A HN 0.089 nan 8.150 nan 0.000 0.503 66 K N 1.626 122.045 120.400 0.030 0.000 2.491 66 K HA 0.319 4.633 4.320 -0.010 0.000 0.211 66 K C -0.028 176.447 176.600 -0.208 0.000 1.210 66 K CA 0.220 56.520 56.287 0.022 0.000 1.003 66 K CB 0.252 32.750 32.500 -0.003 0.000 1.009 66 K HN 0.667 nan 8.250 nan 0.000 0.577 67 L N 0.629 121.543 121.223 -0.514 0.000 2.346 67 L HA 0.480 4.814 4.340 -0.010 0.000 0.274 67 L C 1.552 177.754 176.870 -1.113 0.000 1.007 67 L CA -0.640 53.810 54.840 -0.650 0.000 0.818 67 L CB 1.808 43.586 42.059 -0.469 0.000 1.284 67 L HN 0.024 nan 8.230 nan 0.000 0.424 68 E N 0.973 120.698 120.200 -0.792 0.000 2.114 68 E HA -0.312 4.032 4.350 -0.010 0.000 0.199 68 E C 1.716 178.122 176.600 -0.325 0.000 1.008 68 E CA 2.525 58.589 56.400 -0.559 0.000 0.810 68 E CB 0.057 29.668 29.700 -0.149 0.000 0.739 68 E HN 0.868 nan 8.360 nan 0.000 0.456 69 H N -0.861 118.091 119.070 -0.198 0.000 2.456 69 H HA 0.005 4.555 4.556 -0.010 0.000 0.296 69 H C 1.626 176.914 175.328 -0.067 0.000 1.079 69 H CA 1.412 57.404 56.048 -0.093 0.000 1.322 69 H CB -0.250 29.469 29.762 -0.072 0.000 1.388 69 H HN 0.276 nan 8.280 nan 0.000 0.538 70 E N 0.502 120.398 120.200 -0.508 0.000 2.152 70 E HA -0.118 4.226 4.350 -0.010 0.000 0.192 70 E C 1.588 178.192 176.600 0.007 0.000 0.983 70 E CA 0.913 57.175 56.400 -0.229 0.000 0.818 70 E CB -0.234 29.291 29.700 -0.291 0.000 0.758 70 E HN 0.671 nan 8.360 nan 0.000 0.467 71 Y N 0.800 121.056 120.300 -0.073 0.000 2.128 71 Y HA -0.225 4.319 4.550 -0.010 0.000 0.284 71 Y C 2.398 178.378 175.900 0.133 0.000 1.154 71 Y CA 0.242 58.358 58.100 0.026 0.000 1.149 71 Y CB -0.230 38.281 38.460 0.085 0.000 0.976 71 Y HN 0.007 nan 8.280 nan 0.000 0.505 72 I N 0.291 121.015 120.570 0.256 0.000 2.226 72 I HA -0.338 3.826 4.170 -0.010 0.000 0.245 72 I C 2.373 178.579 176.117 0.148 0.000 1.100 72 I CA 1.378 62.799 61.300 0.202 0.000 1.374 72 I CB -0.459 37.608 38.000 0.113 0.000 1.057 72 I HN 0.336 nan 8.210 nan 0.000 0.413 73 Q N 0.460 120.316 119.800 0.093 0.000 2.112 73 Q HA -0.232 4.102 4.340 -0.010 0.000 0.206 73 Q C 2.018 178.025 176.000 0.012 0.000 0.987 73 Q CA 1.635 57.467 55.803 0.049 0.000 0.858 73 Q CB -0.246 28.512 28.738 0.033 0.000 0.905 73 Q HN 0.512 nan 8.270 nan 0.000 0.420 74 N N 0.109 118.794 118.700 -0.025 0.000 2.120 74 N HA -0.124 4.610 4.740 -0.010 0.000 0.188 74 N C 1.465 176.864 175.510 -0.186 0.000 1.024 74 N CA 1.152 54.109 53.050 -0.155 0.000 0.852 74 N CB -0.351 37.975 38.487 -0.269 0.000 1.003 74 N HN 0.199 nan 8.380 nan 0.000 0.424 75 F N 1.524 121.444 119.950 -0.050 0.000 2.234 75 F HA -0.010 4.511 4.527 -0.010 0.000 0.299 75 F C 2.167 177.907 175.800 -0.100 0.000 1.087 75 F CA 0.860 58.804 58.000 -0.093 0.000 1.340 75 F CB 0.103 39.035 39.000 -0.114 0.000 1.031 75 F HN -0.025 nan 8.300 nan 0.000 0.500 76 K N 0.267 120.728 120.400 0.101 0.000 2.097 76 K HA -0.126 4.188 4.320 -0.010 0.000 0.205 76 K C 1.967 178.579 176.600 0.019 0.000 1.050 76 K CA 1.260 57.575 56.287 0.046 0.000 0.938 76 K CB -0.270 32.254 32.500 0.040 0.000 0.718 76 K HN 0.280 nan 8.250 nan 0.000 0.442 77 I N 0.975 121.545 120.570 -0.000 0.000 2.208 77 I HA -0.300 3.864 4.170 -0.010 0.000 0.245 77 I C 2.336 178.455 176.117 0.004 0.000 1.097 77 I CA 0.863 62.161 61.300 -0.002 0.000 1.363 77 I CB -0.207 37.774 38.000 -0.032 0.000 1.051 77 I HN 0.125 nan 8.210 nan 0.000 0.413 78 L N 0.559 121.753 121.223 -0.050 0.000 2.046 78 L HA -0.241 4.093 4.340 -0.010 0.000 0.208 78 L C 2.520 179.294 176.870 -0.160 0.000 1.077 78 L CA 1.842 56.624 54.840 -0.097 0.000 0.747 78 L CB -0.586 41.355 42.059 -0.196 0.000 0.896 78 L HN 0.219 nan 8.230 nan 0.000 0.432 79 Q N -0.819 118.913 119.800 -0.114 0.000 2.124 79 Q HA -0.180 4.154 4.340 -0.010 0.000 0.202 79 Q C 2.243 178.282 176.000 0.066 0.000 0.977 79 Q CA 1.552 57.319 55.803 -0.059 0.000 0.850 79 Q CB -0.362 28.363 28.738 -0.021 0.000 0.901 79 Q HN 0.697 nan 8.270 nan 0.000 0.429 80 A N 0.800 123.657 122.820 0.062 0.000 1.930 80 A HA -0.091 4.223 4.320 -0.010 0.000 0.217 80 A C 2.256 179.923 177.584 0.138 0.000 1.175 80 A CA 1.534 53.623 52.037 0.088 0.000 0.627 80 A CB -1.054 17.985 19.000 0.066 0.000 0.815 80 A HN 0.477 nan 8.150 nan 0.000 0.443 81 G N -1.187 107.719 108.800 0.178 0.000 2.421 81 G HA2 -0.192 3.762 3.960 -0.010 0.000 0.216 81 G HA3 -0.192 3.762 3.960 -0.010 0.000 0.216 81 G C 1.499 176.625 174.900 0.376 0.000 1.171 81 G CA 0.960 46.222 45.100 0.271 0.000 0.775 81 G HN 0.505 nan 8.290 nan 0.000 0.543 82 F N 0.949 120.972 119.950 0.122 0.000 2.095 82 F HA -0.086 4.435 4.527 -0.010 0.000 0.298 82 F C 2.790 178.612 175.800 0.036 0.000 1.104 82 F CA 1.397 59.446 58.000 0.082 0.000 1.232 82 F CB 0.019 39.065 39.000 0.076 0.000 0.987 82 F HN 0.118 nan 8.300 nan 0.000 0.475 83 K N 0.647 121.187 120.400 0.234 0.000 2.026 83 K HA -0.261 4.053 4.320 -0.010 0.000 0.208 83 K C 2.216 178.861 176.600 0.074 0.000 1.048 83 K CA 1.449 57.809 56.287 0.121 0.000 0.929 83 K CB -0.139 32.419 32.500 0.097 0.000 0.713 83 K HN -0.073 nan 8.250 nan 0.000 0.439 84 R N 0.353 120.902 120.500 0.081 0.000 2.105 84 R HA -0.042 4.292 4.340 -0.010 0.000 0.239 84 R C 1.632 177.924 176.300 -0.013 0.000 1.135 84 R CA 1.664 57.789 56.100 0.043 0.000 0.967 84 R CB -0.134 30.204 30.300 0.063 0.000 0.861 84 R HN 0.262 nan 8.270 nan 0.000 0.442 85 M N -0.742 118.832 119.600 -0.044 0.000 2.495 85 M HA 0.337 4.811 4.480 -0.010 0.000 0.237 85 M C 0.762 176.974 176.300 -0.147 0.000 1.131 85 M CA 0.687 55.870 55.300 -0.194 0.000 1.032 85 M CB -0.347 31.993 32.600 -0.432 0.000 1.513 85 M HN 0.395 nan 8.290 nan 0.000 0.488 86 G N 1.429 110.193 108.800 -0.059 0.000 2.198 86 G HA2 -0.182 3.772 3.960 -0.010 0.000 0.257 86 G HA3 -0.182 3.772 3.960 -0.010 0.000 0.257 86 G C -0.034 174.837 174.900 -0.049 0.000 1.042 86 G CA 0.004 45.083 45.100 -0.036 0.000 0.791 86 G HN 0.347 nan 8.290 nan 0.000 0.502 87 V N 1.410 121.266 119.914 -0.097 0.000 2.455 87 V HA 0.375 4.489 4.120 -0.010 0.000 0.273 87 V C 0.616 176.630 176.094 -0.134 0.000 1.045 87 V CA 0.307 62.472 62.300 -0.225 0.000 0.976 87 V CB 1.415 32.798 31.823 -0.733 0.000 0.993 87 V HN 0.537 nan 8.190 nan 0.000 0.475 88 D N 3.208 123.547 120.400 -0.103 0.000 3.133 88 D HA 0.249 4.883 4.640 -0.010 0.000 0.288 88 D C -0.172 176.064 176.300 -0.106 0.000 1.346 88 D CA -0.646 53.332 54.000 -0.038 0.000 0.934 88 D CB 0.504 41.337 40.800 0.055 0.000 1.042 88 D HN 0.392 nan 8.370 nan 0.000 0.506 89 K N 0.841 121.138 120.400 -0.171 0.000 2.323 89 K HA 0.443 4.757 4.320 -0.010 0.000 0.259 89 K C -0.844 175.705 176.600 -0.085 0.000 0.947 89 K CA -0.685 55.420 56.287 -0.303 0.000 0.819 89 K CB 1.123 33.146 32.500 -0.796 0.000 1.109 89 K HN 0.140 nan 8.250 nan 0.000 0.429 90 I N 6.041 126.544 120.570 -0.112 0.000 2.416 90 I HA 0.209 4.373 4.170 -0.010 0.000 0.288 90 I C 0.101 176.171 176.117 -0.079 0.000 1.051 90 I CA -0.463 60.801 61.300 -0.060 0.000 1.375 90 I CB 0.632 38.591 38.000 -0.068 0.000 1.407 90 I HN 0.497 nan 8.210 nan 0.000 0.516 91 I N 8.879 129.394 120.570 -0.091 0.000 2.352 91 I HA 0.197 4.361 4.170 -0.010 0.000 0.290 91 I C -1.782 174.129 176.117 -0.343 0.000 1.036 91 I CA -1.633 59.506 61.300 -0.269 0.000 1.336 91 I CB 0.775 38.567 38.000 -0.348 0.000 1.407 91 I HN 0.374 nan 8.210 nan 0.000 0.497 92 P HA 0.111 nan 4.420 nan 0.000 0.231 92 P C 0.994 178.028 177.300 -0.443 0.000 1.811 92 P CA -0.133 62.774 63.100 -0.321 0.000 1.051 92 P CB 0.453 32.014 31.700 -0.231 0.000 1.951 93 V N 1.951 121.581 119.914 -0.474 0.000 2.282 93 V HA -0.296 3.818 4.120 -0.010 0.000 0.249 93 V C 2.420 178.264 176.094 -0.418 0.000 1.057 93 V CA 2.617 64.549 62.300 -0.614 0.000 1.032 93 V CB -1.012 30.563 31.823 -0.414 0.000 0.645 93 V HN 0.389 nan 8.190 nan 0.000 0.447 94 D N 0.625 120.877 120.400 -0.245 0.000 2.149 94 D HA -0.249 4.385 4.640 -0.010 0.000 0.198 94 D C 1.900 178.116 176.300 -0.139 0.000 0.990 94 D CA 1.569 55.479 54.000 -0.151 0.000 0.839 94 D CB -0.478 40.263 40.800 -0.099 0.000 0.948 94 D HN 0.410 nan 8.370 nan 0.000 0.460 95 K N -0.212 120.088 120.400 -0.167 0.000 2.155 95 K HA 0.102 4.416 4.320 -0.010 0.000 0.203 95 K C 2.355 178.871 176.600 -0.140 0.000 1.052 95 K CA 0.535 56.748 56.287 -0.124 0.000 0.948 95 K CB 0.039 32.474 32.500 -0.110 0.000 0.728 95 K HN 0.194 nan 8.250 nan 0.000 0.448 96 L N 0.493 121.555 121.223 -0.268 0.000 2.095 96 L HA -0.088 4.246 4.340 -0.010 0.000 0.204 96 L C 2.262 179.056 176.870 -0.126 0.000 1.080 96 L CA 0.605 55.290 54.840 -0.259 0.000 0.759 96 L CB -0.527 41.185 42.059 -0.579 0.000 0.914 96 L HN 0.047 nan 8.230 nan 0.000 0.439 97 V N -3.609 116.227 119.914 -0.131 0.000 3.141 97 V HA -0.098 4.016 4.120 -0.010 0.000 0.265 97 V C 2.115 178.305 176.094 0.159 0.000 1.126 97 V CA 0.954 63.310 62.300 0.094 0.000 1.141 97 V CB -0.723 31.200 31.823 0.167 0.000 0.743 97 V HN 0.186 nan 8.190 nan 0.000 0.492 98 K N 0.475 120.915 120.400 0.065 0.000 2.487 98 K HA 0.374 4.688 4.320 -0.010 0.000 0.192 98 K C 1.664 178.313 176.600 0.081 0.000 1.027 98 K CA 0.618 56.950 56.287 0.076 0.000 1.054 98 K CB -0.497 32.025 32.500 0.037 0.000 0.824 98 K HN 1.334 nan 8.250 nan 0.000 0.510 99 G N 0.123 108.965 108.800 0.069 0.000 2.160 99 G HA2 -0.305 3.649 3.960 -0.010 0.000 0.251 99 G HA3 -0.305 3.649 3.960 -0.010 0.000 0.251 99 G C 0.257 175.209 174.900 0.087 0.000 1.008 99 G CA 0.481 45.624 45.100 0.071 0.000 0.724 99 G HN 0.777 nan 8.290 nan 0.000 0.514 100 K N -0.371 120.073 120.400 0.073 0.000 2.412 100 K HA 0.635 4.949 4.320 -0.010 0.000 0.281 100 K C 0.860 177.539 176.600 0.131 0.000 1.027 100 K CA 0.345 56.690 56.287 0.097 0.000 0.989 100 K CB 0.305 32.842 32.500 0.063 0.000 0.935 100 K HN 0.912 nan 8.250 nan 0.000 0.475 101 F N 1.444 121.423 119.950 0.048 0.000 2.075 101 F HA -0.178 4.343 4.527 -0.010 0.000 0.297 101 F C 2.543 178.418 175.800 0.124 0.000 1.113 101 F CA 2.319 60.354 58.000 0.057 0.000 1.218 101 F CB 0.115 39.115 39.000 -0.000 0.000 0.984 101 F HN 0.748 nan 8.300 nan 0.000 0.472 102 Q N 1.007 120.883 119.800 0.126 0.000 2.096 102 Q HA -0.208 4.126 4.340 -0.010 0.000 0.204 102 Q C 1.829 177.832 176.000 0.005 0.000 0.982 102 Q CA 2.404 58.247 55.803 0.067 0.000 0.850 102 Q CB -0.699 28.139 28.738 0.166 0.000 0.901 102 Q HN 0.542 nan 8.270 nan 0.000 0.422 103 D N -0.620 119.794 120.400 0.023 0.000 2.117 103 D HA -0.128 4.506 4.640 -0.010 0.000 0.198 103 D C 1.459 177.794 176.300 0.058 0.000 0.982 103 D CA 0.890 54.906 54.000 0.027 0.000 0.828 103 D CB -0.137 40.661 40.800 -0.003 0.000 0.967 103 D HN 0.356 nan 8.370 nan 0.000 0.464 104 N N 0.307 119.027 118.700 0.033 0.000 2.188 104 N HA -0.115 4.619 4.740 -0.010 0.000 0.184 104 N C 1.723 177.331 175.510 0.163 0.000 1.018 104 N CA 0.389 53.511 53.050 0.121 0.000 0.858 104 N CB -0.207 38.335 38.487 0.091 0.000 0.989 104 N HN 0.090 nan 8.380 nan 0.000 0.426 105 F N 2.704 122.477 119.950 -0.294 0.000 2.146 105 F HA -0.119 4.402 4.527 -0.010 0.000 0.298 105 F C 2.713 178.476 175.800 -0.063 0.000 1.096 105 F CA 1.589 59.401 58.000 -0.314 0.000 1.275 105 F CB -0.771 37.755 39.000 -0.789 0.000 1.008 105 F HN 0.110 nan 8.300 nan 0.000 0.480 106 E N -0.030 120.170 120.200 0.000 0.000 2.077 106 E HA -0.289 4.055 4.350 -0.010 0.000 0.193 106 E C 2.150 178.815 176.600 0.109 0.000 0.989 106 E CA 1.601 57.997 56.400 -0.007 0.000 0.800 106 E CB -1.753 27.975 29.700 0.046 0.000 0.746 106 E HN 0.516 nan 8.360 nan 0.000 0.452 107 F N -0.005 119.986 119.950 0.069 0.000 2.146 107 F HA -0.063 4.458 4.527 -0.009 0.000 0.298 107 F C 2.519 178.505 175.800 0.309 0.000 1.096 107 F CA 1.637 59.738 58.000 0.168 0.000 1.275 107 F CB -0.058 38.997 39.000 0.090 0.000 1.008 107 F HN 0.148 nan 8.300 nan 0.000 0.480 108 V N 0.472 120.583 119.914 0.328 0.000 2.515 108 V HA -0.223 3.891 4.120 -0.010 0.000 0.250 108 V C 2.203 178.370 176.094 0.121 0.000 1.058 108 V CA 1.720 64.228 62.300 0.346 0.000 1.064 108 V CB -0.345 31.754 31.823 0.459 0.000 0.675 108 V HN 0.383 nan 8.190 nan 0.000 0.461 109 Q N -1.131 118.640 119.800 -0.049 0.000 2.084 109 Q HA -0.266 4.068 4.340 -0.010 0.000 0.202 109 Q C 1.868 177.801 176.000 -0.112 0.000 0.978 109 Q CA 2.427 58.134 55.803 -0.161 0.000 0.844 109 Q CB -0.524 28.047 28.738 -0.278 0.000 0.898 109 Q HN 0.910 nan 8.270 nan 0.000 0.426 110 W N 0.563 121.748 121.300 -0.191 0.000 2.379 110 W HA -0.206 4.449 4.660 -0.007 0.000 0.307 110 W C 1.993 178.400 176.519 -0.187 0.000 1.200 110 W CA 1.217 58.440 57.345 -0.205 0.000 1.297 110 W CB -0.701 28.610 29.460 -0.249 0.000 1.140 110 W HN 0.100 nan 8.180 nan 0.000 0.507 111 F N 2.060 121.711 119.950 -0.499 0.000 2.171 111 F HA -0.192 4.329 4.527 -0.010 0.000 0.300 111 F C 2.445 178.002 175.800 -0.406 0.000 1.090 111 F CA 2.462 60.092 58.000 -0.617 0.000 1.293 111 F CB -0.576 38.290 39.000 -0.223 0.000 1.013 111 F HN -0.144 nan 8.300 nan 0.000 0.486 112 K N 0.977 121.236 120.400 -0.234 0.000 2.097 112 K HA -0.177 4.137 4.320 -0.010 0.000 0.206 112 K C 1.839 178.114 176.600 -0.543 0.000 1.049 112 K CA 1.755 57.699 56.287 -0.572 0.000 0.933 112 K CB -0.304 31.763 32.500 -0.722 0.000 0.717 112 K HN 0.222 nan 8.250 nan 0.000 0.442 113 K N -0.696 119.399 120.400 -0.509 0.000 2.057 113 K HA -0.113 4.201 4.320 -0.010 0.000 0.207 113 K C 2.038 178.325 176.600 -0.521 0.000 1.049 113 K CA 1.515 57.530 56.287 -0.453 0.000 0.931 113 K CB -0.377 31.895 32.500 -0.379 0.000 0.714 113 K HN 0.154 nan 8.250 nan 0.000 0.440 114 F N 1.083 120.453 119.950 -0.967 0.000 2.102 114 F HA -0.210 4.314 4.527 -0.006 0.000 0.298 114 F C 1.958 177.357 175.800 -0.667 0.000 1.105 114 F CA 1.213 58.637 58.000 -0.960 0.000 1.239 114 F CB -0.431 37.600 39.000 -1.614 0.000 0.991 114 F HN -0.035 nan 8.300 nan 0.000 0.474 115 F N 1.457 120.882 119.950 -0.874 0.000 2.069 115 F HA -0.235 4.287 4.527 -0.009 0.000 0.298 115 F C 2.199 177.687 175.800 -0.521 0.000 1.113 115 F CA 2.237 59.815 58.000 -0.703 0.000 1.214 115 F CB -0.656 38.053 39.000 -0.485 0.000 0.978 115 F HN -0.063 nan 8.300 nan 0.000 0.474 116 D N 0.391 120.633 120.400 -0.263 0.000 2.178 116 D HA -0.115 4.519 4.640 -0.010 0.000 0.201 116 D C 2.228 178.347 176.300 -0.302 0.000 0.980 116 D CA 1.267 55.140 54.000 -0.212 0.000 0.842 116 D CB -0.545 40.137 40.800 -0.196 0.000 0.948 116 D HN 0.398 nan 8.370 nan 0.000 0.472 117 A N 0.228 122.813 122.820 -0.392 0.000 2.119 117 A HA -0.072 4.242 4.320 -0.010 0.000 0.217 117 A C 1.801 179.150 177.584 -0.392 0.000 1.153 117 A CA 0.887 52.716 52.037 -0.346 0.000 0.692 117 A CB -0.012 18.796 19.000 -0.321 0.000 0.799 117 A HN 0.123 nan 8.150 nan 0.000 0.458 118 N N -2.524 115.836 118.700 -0.566 0.000 2.257 118 N HA 0.080 4.814 4.740 -0.010 0.000 0.200 118 N C -0.318 174.857 175.510 -0.558 0.000 1.163 118 N CA -0.188 52.525 53.050 -0.561 0.000 0.891 118 N CB 0.310 38.335 38.487 -0.769 0.000 1.067 118 N HN 0.603 nan 8.380 nan 0.000 0.497 119 Y N 3.160 122.995 120.300 -0.775 0.000 2.442 119 Y HA -0.027 4.524 4.550 0.001 0.000 0.330 119 Y C 0.795 176.458 175.900 -0.396 0.000 1.129 119 Y CA -0.141 57.516 58.100 -0.738 0.000 1.365 119 Y CB 0.679 38.602 38.460 -0.895 0.000 1.233 119 Y HN 0.044 nan 8.280 nan 0.000 0.529 120 D N 2.832 122.758 120.400 -0.789 0.000 2.369 120 D HA 0.132 4.766 4.640 -0.010 0.000 0.211 120 D C 1.397 177.245 176.300 -0.752 0.000 1.077 120 D CA 0.471 54.108 54.000 -0.606 0.000 0.842 120 D CB 0.266 40.859 40.800 -0.344 0.000 0.947 120 D HN 0.905 nan 8.370 nan 0.000 0.509 121 G N 1.407 109.283 108.800 -1.540 0.000 2.159 121 G HA2 -0.345 3.609 3.960 -0.010 0.000 0.256 121 G HA3 -0.345 3.609 3.960 -0.010 0.000 0.256 121 G C 0.202 174.912 174.900 -0.317 0.000 0.977 121 G CA 0.251 44.803 45.100 -0.913 0.000 0.652 121 G HN 0.751 nan 8.290 nan 0.000 0.531 122 K N 0.702 120.960 120.400 -0.235 0.000 2.469 122 K HA 0.318 4.632 4.320 -0.010 0.000 0.274 122 K C -0.392 176.326 176.600 0.197 0.000 0.983 122 K CA -0.152 56.151 56.287 0.028 0.000 0.974 122 K CB 0.752 33.285 32.500 0.055 0.000 0.913 122 K HN 0.038 nan 8.250 nan 0.000 0.493 123 D N 1.303 121.797 120.400 0.157 0.000 2.472 123 D HA 0.007 4.641 4.640 -0.010 0.000 0.237 123 D C -1.040 175.426 176.300 0.278 0.000 1.141 123 D CA 0.709 54.820 54.000 0.184 0.000 0.875 123 D CB 0.203 41.066 40.800 0.105 0.000 1.192 123 D HN 0.518 nan 8.370 nan 0.000 0.450 124 Y N 1.102 121.461 120.300 0.099 0.000 2.358 124 Y HA 0.127 4.669 4.550 -0.014 0.000 0.324 124 Y C -1.497 174.421 175.900 0.030 0.000 1.123 124 Y CA -0.942 57.203 58.100 0.074 0.000 1.067 124 Y CB 1.538 40.064 38.460 0.111 0.000 1.230 124 Y HN 0.129 nan 8.280 nan 0.000 0.429 125 D N 8.462 128.597 120.400 -0.442 0.000 2.473 125 D HA 0.326 4.960 4.640 -0.010 0.000 0.226 125 D C -1.988 173.964 176.300 -0.580 0.000 1.089 125 D CA -2.428 51.358 54.000 -0.356 0.000 0.883 125 D CB 1.865 42.526 40.800 -0.232 0.000 1.029 125 D HN 0.338 nan 8.370 nan 0.000 0.517 126 P HA -0.091 nan 4.420 nan 0.000 0.222 126 P C 1.446 178.572 177.300 -0.291 0.000 1.153 126 P CA 0.266 63.182 63.100 -0.307 0.000 0.798 126 P CB 0.713 32.359 31.700 -0.090 0.000 0.796 127 V N 1.161 120.926 119.914 -0.248 0.000 2.283 127 V HA -0.141 3.973 4.120 -0.010 0.000 0.243 127 V C 2.870 178.832 176.094 -0.220 0.000 1.039 127 V CA 2.062 64.229 62.300 -0.223 0.000 1.016 127 V CB -1.749 29.976 31.823 -0.163 0.000 0.650 127 V HN 0.073 nan 8.190 nan 0.000 0.449 128 A N 0.228 122.923 122.820 -0.209 0.000 1.978 128 A HA -0.172 4.142 4.320 -0.010 0.000 0.220 128 A C 2.399 179.869 177.584 -0.191 0.000 1.170 128 A CA 2.236 54.165 52.037 -0.180 0.000 0.636 128 A CB -0.764 18.137 19.000 -0.166 0.000 0.810 128 A HN 0.586 nan 8.150 nan 0.000 0.448 129 A N -0.305 122.356 122.820 -0.266 0.000 1.902 129 A HA -0.154 4.160 4.320 -0.010 0.000 0.217 129 A C 2.221 179.708 177.584 -0.161 0.000 1.181 129 A CA 1.449 53.364 52.037 -0.203 0.000 0.623 129 A CB -0.430 18.422 19.000 -0.247 0.000 0.818 129 A HN 0.539 nan 8.150 nan 0.000 0.443 130 R N -1.211 119.118 120.500 -0.285 0.000 2.235 130 R HA -0.044 4.290 4.340 -0.010 0.000 0.213 130 R C 2.596 178.769 176.300 -0.211 0.000 1.059 130 R CA 1.161 57.018 56.100 -0.404 0.000 0.997 130 R CB -0.267 29.618 30.300 -0.692 0.000 0.884 130 R HN 0.732 nan 8.270 nan 0.000 0.462 131 Q N 0.741 120.450 119.800 -0.152 0.000 2.204 131 Q HA 0.216 4.550 4.340 -0.010 0.000 0.198 131 Q C 0.932 176.902 176.000 -0.050 0.000 0.946 131 Q CA 1.208 56.955 55.803 -0.092 0.000 0.859 131 Q CB 0.477 nan 28.738 nan 0.000 0.946 131 Q HN 0.474 nan 8.270 nan 0.000 0.474 132 G N 0.000 108.773 108.800 -0.045 0.000 5.446 132 G HA2 0.000 3.954 3.960 -0.010 0.000 0.244 132 G HA3 0.000 3.954 3.960 -0.010 0.000 0.244 132 G CA 0.000 nan 45.100 nan 0.000 0.502 132 G HN 0.000 nan 8.290 nan 0.000 0.925