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 2dpf_1_C DATA FIRST_RESID 1 DATA SEQUENCE DNVLLSGQTL HADHSLQAGA YTLTIQNKcN LVKYQNGRQI WASNTDRRGS DATA SEQUENCE GcRLTLLSDG NLVIYDHNNN DVWGSACWGD NGKYALVLQK DGRFVIYGPV DATA SEQUENCE LWSLGPNGCR R 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.340 176.300 0.066 0.000 2.045 1 D CA 0.000 54.037 54.000 0.062 0.000 0.868 1 D CB 0.000 40.839 40.800 0.064 0.000 0.688 2 N N -0.123 118.618 118.700 0.068 0.000 2.171 2 N HA 0.136 4.875 4.740 -0.002 0.000 0.212 2 N C -0.694 174.867 175.510 0.085 0.000 1.184 2 N CA 0.097 53.194 53.050 0.078 0.000 0.888 2 N CB 1.069 39.603 38.487 0.078 0.000 1.038 2 N HN 0.147 nan 8.380 nan 0.000 0.517 3 V N 1.482 121.443 119.914 0.078 0.000 2.735 3 V HA 0.487 4.606 4.120 -0.002 0.000 0.310 3 V C -1.179 174.964 176.094 0.081 0.000 1.061 3 V CA -0.960 61.392 62.300 0.088 0.000 0.913 3 V CB 2.347 34.217 31.823 0.078 0.000 1.005 3 V HN 0.117 nan 8.190 nan 0.000 0.428 4 L N 5.451 126.730 121.223 0.093 0.000 2.342 4 L HA 0.611 4.950 4.340 -0.002 0.000 0.276 4 L C -0.674 176.255 176.870 0.098 0.000 0.997 4 L CA 0.125 55.014 54.840 0.082 0.000 0.838 4 L CB 1.233 43.337 42.059 0.075 0.000 1.224 4 L HN 0.534 nan 8.230 nan 0.000 0.416 5 L N 2.996 124.271 121.223 0.087 0.000 2.439 5 L HA 0.484 4.822 4.340 -0.002 0.000 0.261 5 L C 0.695 177.628 176.870 0.104 0.000 1.153 5 L CA -0.695 54.204 54.840 0.098 0.000 0.808 5 L CB 1.327 43.432 42.059 0.076 0.000 1.126 5 L HN 0.782 nan 8.230 nan 0.000 0.460 6 S N 0.294 116.074 115.700 0.135 0.000 2.558 6 S HA 0.313 4.781 4.470 -0.002 0.000 0.288 6 S C 1.063 175.722 174.600 0.098 0.000 1.318 6 S CA -0.074 58.208 58.200 0.135 0.000 1.056 6 S CB 0.986 64.310 63.200 0.206 0.000 0.853 6 S HN 1.071 nan 8.310 nan 0.000 0.505 7 G N 1.202 110.053 108.800 0.085 0.000 2.217 7 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.246 7 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.246 7 G C 0.041 174.976 174.900 0.058 0.000 0.990 7 G CA 0.139 45.280 45.100 0.069 0.000 0.627 7 G HN 0.751 nan 8.290 nan 0.000 0.522 8 Q N 0.566 120.399 119.800 0.055 0.000 2.212 8 Q HA 0.686 5.025 4.340 -0.002 0.000 0.238 8 Q C -0.210 175.796 176.000 0.010 0.000 0.955 8 Q CA 0.208 56.033 55.803 0.037 0.000 0.906 8 Q CB 1.410 30.173 28.738 0.042 0.000 1.215 8 Q HN 0.278 nan 8.270 nan 0.000 0.478 9 T N 1.234 115.765 114.554 -0.038 0.000 2.876 9 T HA 0.477 4.826 4.350 -0.002 0.000 0.289 9 T C -0.967 173.598 174.700 -0.224 0.000 1.014 9 T CA -0.580 61.424 62.100 -0.160 0.000 0.986 9 T CB 1.186 69.866 68.868 -0.313 0.000 1.021 9 T HN 0.280 nan 8.240 nan 0.000 0.458 10 L N 4.289 125.390 121.223 -0.204 0.000 2.298 10 L HA 0.425 4.764 4.340 -0.002 0.000 0.284 10 L C -0.177 176.577 176.870 -0.193 0.000 1.013 10 L CA -0.326 54.441 54.840 -0.122 0.000 0.824 10 L CB 0.270 42.323 42.059 -0.011 0.000 1.221 10 L HN 0.661 nan 8.230 nan 0.000 0.418 11 H N 2.990 122.028 119.070 -0.053 0.000 2.544 11 H HA 0.425 4.979 4.556 -0.002 0.000 0.365 11 H C 0.188 175.599 175.328 0.139 0.000 1.268 11 H CA -0.088 55.958 56.048 -0.003 0.000 1.400 11 H CB 1.185 30.881 29.762 -0.111 0.000 1.538 11 H HN 0.810 nan 8.280 nan 0.000 0.597 12 A N 1.296 124.280 122.820 0.273 0.000 2.598 12 A HA -0.096 4.223 4.320 -0.002 0.000 0.239 12 A C 0.414 178.150 177.584 0.254 0.000 1.032 12 A CA 0.460 52.624 52.037 0.210 0.000 0.760 12 A CB -0.393 18.700 19.000 0.155 0.000 0.946 12 A HN 0.873 nan 8.150 nan 0.000 0.512 13 D N -0.296 120.191 120.400 0.144 0.000 3.079 13 D HA -0.157 4.482 4.640 -0.002 0.000 0.214 13 D C -0.085 176.200 176.300 -0.026 0.000 1.145 13 D CA 2.079 56.110 54.000 0.051 0.000 0.958 13 D CB -1.751 39.048 40.800 -0.002 0.000 1.117 13 D HN 0.876 nan 8.370 nan 0.000 0.416 14 H N -0.688 118.412 119.070 0.050 0.000 2.525 14 H HA 0.735 5.290 4.556 -0.002 0.000 0.340 14 H C 0.256 175.605 175.328 0.035 0.000 1.168 14 H CA 0.045 56.121 56.048 0.046 0.000 1.247 14 H CB 1.421 31.226 29.762 0.071 0.000 1.568 14 H HN -0.153 nan 8.280 nan 0.000 0.536 15 S N 0.513 116.293 115.700 0.132 0.000 2.618 15 S HA 0.500 4.969 4.470 -0.002 0.000 0.277 15 S C -0.987 173.661 174.600 0.080 0.000 1.138 15 S CA -0.944 57.306 58.200 0.083 0.000 0.844 15 S CB 1.480 64.709 63.200 0.048 0.000 1.127 15 S HN 0.312 nan 8.310 nan 0.000 0.474 16 L N 1.578 122.837 121.223 0.060 0.000 2.334 16 L HA 0.589 4.927 4.340 -0.002 0.000 0.275 16 L C -0.398 176.516 176.870 0.073 0.000 1.036 16 L CA -0.516 54.361 54.840 0.061 0.000 0.807 16 L CB 1.326 43.412 42.059 0.044 0.000 1.231 16 L HN 0.582 nan 8.230 nan 0.000 0.438 17 Q N 1.959 121.806 119.800 0.079 0.000 2.315 17 Q HA 0.766 5.104 4.340 -0.002 0.000 0.273 17 Q C -1.406 174.655 176.000 0.101 0.000 1.053 17 Q CA -0.820 55.037 55.803 0.090 0.000 0.817 17 Q CB 3.019 31.794 28.738 0.062 0.000 1.326 17 Q HN 0.702 nan 8.270 nan 0.000 0.423 18 A N 1.265 124.168 122.820 0.137 0.000 2.485 18 A HA 0.742 5.061 4.320 -0.002 0.000 0.285 18 A C 0.286 177.978 177.584 0.181 0.000 1.045 18 A CA 0.198 52.320 52.037 0.143 0.000 0.792 18 A CB 0.839 19.926 19.000 0.146 0.000 1.307 18 A HN 0.987 nan 8.150 nan 0.000 0.406 19 G N 1.693 110.564 108.800 0.118 0.000 2.622 19 G HA2 0.055 4.014 3.960 -0.002 0.000 0.307 19 G HA3 0.055 4.014 3.960 -0.002 0.000 0.307 19 G C 1.364 176.285 174.900 0.036 0.000 1.226 19 G CA 1.270 46.427 45.100 0.095 0.000 0.997 19 G HN 2.312 nan 8.290 nan 0.000 0.551 20 A N -0.814 121.972 122.820 -0.057 0.000 2.235 20 A HA 0.535 4.854 4.320 -0.002 0.000 0.208 20 A C 0.670 178.028 177.584 -0.377 0.000 1.172 20 A CA 1.183 53.061 52.037 -0.265 0.000 0.786 20 A CB -0.162 18.583 19.000 -0.425 0.000 0.804 20 A HN 0.663 nan 8.150 nan 0.000 0.479 21 Y N -0.894 119.447 120.300 0.069 0.000 2.420 21 Y HA 0.566 5.115 4.550 -0.002 0.000 0.334 21 Y C 0.395 176.350 175.900 0.091 0.000 1.094 21 Y CA -0.470 57.685 58.100 0.093 0.000 1.126 21 Y CB 1.731 40.247 38.460 0.093 0.000 1.217 21 Y HN -0.069 nan 8.280 nan 0.000 0.462 22 T N 3.637 118.368 114.554 0.295 0.000 2.916 22 T HA 0.475 4.824 4.350 -0.002 0.000 0.298 22 T C -1.791 173.062 174.700 0.256 0.000 1.031 22 T CA -0.571 61.660 62.100 0.219 0.000 0.993 22 T CB 1.406 70.362 68.868 0.147 0.000 1.045 22 T HN 0.373 nan 8.240 nan 0.000 0.454 23 L N 3.247 124.551 121.223 0.135 0.000 2.343 23 L HA 0.680 5.019 4.340 -0.002 0.000 0.278 23 L C -0.702 176.199 176.870 0.052 0.000 0.996 23 L CA 0.087 54.949 54.840 0.036 0.000 0.831 23 L CB 1.492 43.449 42.059 -0.170 0.000 1.232 23 L HN 0.668 nan 8.230 nan 0.000 0.413 24 T N 5.658 120.278 114.554 0.109 0.000 2.807 24 T HA 0.493 4.841 4.350 -0.002 0.000 0.279 24 T C -0.644 174.085 174.700 0.048 0.000 0.993 24 T CA -0.221 61.940 62.100 0.101 0.000 0.970 24 T CB 1.482 70.455 68.868 0.175 0.000 0.950 24 T HN 0.453 nan 8.240 nan 0.000 0.441 25 I N 3.745 124.339 120.570 0.041 0.000 2.297 25 I HA 0.260 4.428 4.170 -0.002 0.000 0.291 25 I C 0.170 176.316 176.117 0.048 0.000 1.033 25 I CA -0.259 61.054 61.300 0.022 0.000 1.253 25 I CB 0.438 38.455 38.000 0.030 0.000 1.396 25 I HN 0.560 nan 8.210 nan 0.000 0.476 26 Q N 4.508 124.325 119.800 0.028 0.000 2.306 26 Q HA 0.129 4.468 4.340 -0.002 0.000 0.241 26 Q C 0.851 176.876 176.000 0.042 0.000 0.948 26 Q CA -0.148 55.676 55.803 0.036 0.000 0.886 26 Q CB 0.731 29.482 28.738 0.021 0.000 1.227 26 Q HN 0.712 nan 8.270 nan 0.000 0.457 27 N N 1.634 120.361 118.700 0.046 0.000 2.137 27 N HA -0.196 4.543 4.740 -0.002 0.000 0.190 27 N C 0.482 176.017 175.510 0.042 0.000 1.017 27 N CA 1.614 54.694 53.050 0.050 0.000 0.859 27 N CB 0.192 38.700 38.487 0.035 0.000 1.002 27 N HN 0.359 nan 8.380 nan 0.000 0.428 28 K N -0.548 119.867 120.400 0.026 0.000 2.546 28 K HA 0.166 4.485 4.320 -0.002 0.000 0.198 28 K C -0.023 176.588 176.600 0.018 0.000 1.028 28 K CA 0.315 56.614 56.287 0.021 0.000 1.150 28 K CB -0.204 32.301 32.500 0.008 0.000 0.876 28 K HN 0.326 nan 8.250 nan 0.000 0.508 29 c N -0.438 118.177 118.600 0.024 0.000 4.933 29 c HA -0.155 4.413 4.570 -0.002 0.000 0.249 29 c C 0.332 174.393 174.090 -0.048 0.000 1.406 29 c CA -0.200 56.138 56.329 0.015 0.000 1.505 29 c CB -2.553 39.984 42.510 0.044 0.000 1.870 29 c HN 0.642 nan 8.230 nan 0.000 0.651 30 N N 0.874 119.527 118.700 -0.077 0.000 2.472 30 N HA 0.568 5.306 4.740 -0.002 0.000 0.277 30 N C -0.706 174.695 175.510 -0.181 0.000 1.081 30 N CA -0.221 52.730 53.050 -0.165 0.000 0.973 30 N CB 0.735 39.130 38.487 -0.154 0.000 1.105 30 N HN 0.455 nan 8.380 nan 0.000 0.470 31 L N 4.751 125.793 121.223 -0.303 0.000 2.257 31 L HA 0.526 4.865 4.340 -0.002 0.000 0.290 31 L C -1.239 175.475 176.870 -0.260 0.000 1.044 31 L CA -0.442 54.248 54.840 -0.248 0.000 0.810 31 L CB 0.915 42.773 42.059 -0.334 0.000 1.193 31 L HN 0.257 nan 8.230 nan 0.000 0.425 32 V N 4.918 124.746 119.914 -0.142 0.000 2.656 32 V HA 0.497 4.615 4.120 -0.002 0.000 0.307 32 V C -0.332 175.679 176.094 -0.138 0.000 1.051 32 V CA -0.921 61.249 62.300 -0.217 0.000 0.893 32 V CB 1.762 33.384 31.823 -0.335 0.000 0.999 32 V HN 0.725 nan 8.190 nan 0.000 0.426 33 K N 3.209 123.567 120.400 -0.070 0.000 2.206 33 K HA 0.629 4.947 4.320 -0.002 0.000 0.264 33 K C -1.761 174.757 176.600 -0.137 0.000 0.967 33 K CA -0.443 55.875 56.287 0.051 0.000 0.844 33 K CB 1.086 33.745 32.500 0.265 0.000 1.099 33 K HN 0.626 nan 8.250 nan 0.000 0.441 34 Y N 1.284 121.683 120.300 0.165 0.000 2.509 34 Y HA 0.276 4.824 4.550 -0.002 0.000 0.341 34 Y C -0.323 175.654 175.900 0.128 0.000 1.038 34 Y CA -0.811 57.361 58.100 0.119 0.000 1.089 34 Y CB 2.207 40.697 38.460 0.051 0.000 1.241 34 Y HN 0.491 nan 8.280 nan 0.000 0.468 35 Q N 1.927 121.841 119.800 0.190 0.000 2.320 35 Q HA 0.344 4.683 4.340 -0.002 0.000 0.268 35 Q C -1.012 174.948 176.000 -0.067 0.000 1.023 35 Q CA -0.476 55.270 55.803 -0.094 0.000 0.744 35 Q CB 0.401 29.102 28.738 -0.061 0.000 1.246 35 Q HN 0.900 nan 8.270 nan 0.000 0.462 36 N N 3.301 121.924 118.700 -0.128 0.000 2.721 36 N HA -0.280 4.459 4.740 -0.002 0.000 0.249 36 N C 0.466 175.966 175.510 -0.017 0.000 1.072 36 N CA 0.586 53.591 53.050 -0.075 0.000 0.710 36 N CB -0.980 37.461 38.487 -0.077 0.000 0.993 36 N HN 1.072 nan 8.380 nan 0.000 0.547 37 G N -0.222 108.588 108.800 0.017 0.000 2.184 37 G HA2 -0.399 3.560 3.960 -0.002 0.000 0.264 37 G HA3 -0.399 3.560 3.960 -0.002 0.000 0.264 37 G C 0.069 175.064 174.900 0.158 0.000 0.975 37 G CA 0.601 45.704 45.100 0.005 0.000 0.642 37 G HN 0.655 nan 8.290 nan 0.000 0.536 38 R N 0.711 121.332 120.500 0.202 0.000 2.294 38 R HA 0.528 4.867 4.340 -0.002 0.000 0.319 38 R C 0.447 176.876 176.300 0.215 0.000 0.984 38 R CA -0.548 55.668 56.100 0.193 0.000 0.861 38 R CB 0.569 30.924 30.300 0.092 0.000 1.104 38 R HN 0.347 nan 8.270 nan 0.000 0.451 39 Q N 4.952 124.830 119.800 0.130 0.000 2.274 39 Q HA 0.053 4.392 4.340 -0.002 0.000 0.280 39 Q C 0.406 176.370 176.000 -0.060 0.000 1.047 39 Q CA 0.299 55.999 55.803 -0.171 0.000 0.907 39 Q CB 0.602 29.204 28.738 -0.226 0.000 1.171 39 Q HN 0.852 nan 8.270 nan 0.000 0.381 40 I N 0.946 121.500 120.570 -0.028 0.000 4.403 40 I HA 0.526 4.695 4.170 -0.002 0.000 0.331 40 I C -0.460 175.757 176.117 0.167 0.000 1.327 40 I CA -0.644 60.706 61.300 0.085 0.000 1.175 40 I CB 0.427 38.522 38.000 0.159 0.000 1.165 40 I HN 0.581 nan 8.210 nan 0.000 0.413 41 W N 1.734 122.978 121.300 -0.094 0.000 3.275 41 W HA 0.716 5.375 4.660 -0.003 0.000 0.306 41 W C -2.039 174.395 176.519 -0.141 0.000 1.259 41 W CA -0.392 56.912 57.345 -0.068 0.000 1.194 41 W CB 1.631 31.099 29.460 0.013 0.000 1.375 41 W HN 0.068 nan 8.180 nan 0.000 0.564 42 A N 1.719 123.659 122.820 -1.467 0.000 2.604 42 A HA 0.498 4.817 4.320 -0.002 0.000 0.295 42 A C 0.310 176.690 177.584 -2.006 0.000 1.067 42 A CA -0.021 51.136 52.037 -1.467 0.000 0.683 42 A CB 1.099 19.671 19.000 -0.713 0.000 1.281 42 A HN 1.150 nan 8.150 nan 0.000 0.407 43 S N 0.860 115.639 115.700 -1.536 0.000 2.507 43 S HA -0.074 4.395 4.470 -0.002 0.000 0.235 43 S C 0.768 175.017 174.600 -0.585 0.000 0.988 43 S CA 1.093 58.615 58.200 -1.130 0.000 0.944 43 S CB -0.595 61.753 63.200 -1.421 0.000 0.762 43 S HN 1.543 nan 8.310 nan 0.000 0.526 44 N N 0.882 119.270 118.700 -0.521 0.000 2.758 44 N HA -0.166 4.573 4.740 -0.002 0.000 0.248 44 N C -0.149 175.260 175.510 -0.167 0.000 1.076 44 N CA 0.901 53.779 53.050 -0.287 0.000 0.696 44 N CB -1.332 37.030 38.487 -0.208 0.000 0.979 44 N HN 0.757 nan 8.380 nan 0.000 0.550 45 T N -2.987 111.457 114.554 -0.184 0.000 3.252 45 T HA 0.130 4.479 4.350 -0.002 0.000 0.286 45 T C -0.094 174.567 174.700 -0.066 0.000 1.013 45 T CA -0.297 61.754 62.100 -0.082 0.000 0.914 45 T CB 0.504 69.345 68.868 -0.044 0.000 1.131 45 T HN 0.241 nan 8.240 nan 0.000 0.529 46 D N 2.226 122.573 120.400 -0.088 0.000 2.488 46 D HA 0.105 4.744 4.640 -0.002 0.000 0.238 46 D C 0.901 177.186 176.300 -0.025 0.000 1.138 46 D CA 0.496 54.462 54.000 -0.058 0.000 0.873 46 D CB 0.353 41.113 40.800 -0.066 0.000 1.183 46 D HN 0.291 nan 8.370 nan 0.000 0.458 47 R N 1.715 122.211 120.500 -0.007 0.000 3.953 47 R HA -0.198 4.141 4.340 -0.002 0.000 0.340 47 R C 0.515 176.828 176.300 0.022 0.000 1.195 47 R CA 0.418 56.523 56.100 0.009 0.000 0.929 47 R CB -0.968 29.334 30.300 0.003 0.000 1.402 47 R HN 0.486 nan 8.270 nan 0.000 0.540 48 R N 0.408 120.924 120.500 0.027 0.000 2.310 48 R HA 0.179 4.518 4.340 -0.002 0.000 0.202 48 R C 1.083 177.420 176.300 0.063 0.000 0.933 48 R CA 1.076 57.201 56.100 0.043 0.000 1.054 48 R CB 1.004 31.333 30.300 0.048 0.000 0.985 48 R HN 0.455 nan 8.270 nan 0.000 0.489 49 G N -0.823 108.019 108.800 0.070 0.000 2.342 49 G HA2 0.273 4.232 3.960 -0.002 0.000 0.297 49 G HA3 0.273 4.232 3.960 -0.002 0.000 0.297 49 G C -1.419 173.546 174.900 0.109 0.000 1.313 49 G CA -0.257 44.905 45.100 0.105 0.000 0.830 49 G HN 0.093 nan 8.290 nan 0.000 0.506 50 S N -2.132 113.669 115.700 0.169 0.000 2.618 50 S HA 0.705 5.174 4.470 -0.002 0.000 0.277 50 S C 0.726 175.408 174.600 0.138 0.000 1.138 50 S CA 0.390 58.652 58.200 0.104 0.000 0.844 50 S CB 1.532 64.740 63.200 0.013 0.000 1.127 50 S HN 2.766 nan 8.310 nan 0.000 0.474 51 G N 0.066 108.895 108.800 0.049 0.000 2.323 51 G HA2 -0.224 3.734 3.960 -0.002 0.000 0.292 51 G HA3 -0.224 3.734 3.960 -0.002 0.000 0.292 51 G C 0.360 175.354 174.900 0.158 0.000 1.040 51 G CA 0.000 45.143 45.100 0.072 0.000 0.942 51 G HN 0.985 nan 8.290 nan 0.000 0.506 52 c N -0.010 118.673 118.600 0.138 0.000 2.595 52 c HA 0.810 5.378 4.570 -0.002 0.000 0.384 52 c C 1.033 175.208 174.090 0.141 0.000 1.289 52 c CA 0.066 56.483 56.329 0.148 0.000 2.372 52 c CB 0.558 43.135 42.510 0.113 0.000 2.593 52 c HN 0.916 nan 8.230 nan 0.000 0.639 53 R N 1.437 122.020 120.500 0.139 0.000 2.764 53 R HA 0.832 5.170 4.340 -0.002 0.000 0.270 53 R C -2.003 174.339 176.300 0.070 0.000 1.014 53 R CA -0.836 55.313 56.100 0.082 0.000 0.904 53 R CB 1.117 31.447 30.300 0.050 0.000 1.236 53 R HN 0.481 nan 8.270 nan 0.000 0.466 54 L N 0.632 121.864 121.223 0.015 0.000 2.341 54 L HA 0.630 4.968 4.340 -0.002 0.000 0.278 54 L C -1.110 175.767 176.870 0.011 0.000 1.005 54 L CA 0.087 54.943 54.840 0.028 0.000 0.818 54 L CB 2.368 44.443 42.059 0.027 0.000 1.259 54 L HN 0.898 nan 8.230 nan 0.000 0.418 55 T N 4.316 118.887 114.554 0.029 0.000 2.900 55 T HA 0.570 4.918 4.350 -0.002 0.000 0.303 55 T C -1.776 172.951 174.700 0.044 0.000 1.142 55 T CA -0.483 61.643 62.100 0.043 0.000 1.007 55 T CB 1.162 70.091 68.868 0.101 0.000 1.156 55 T HN 0.581 nan 8.240 nan 0.000 0.490 56 L N 5.374 126.632 121.223 0.058 0.000 2.287 56 L HA 0.629 4.968 4.340 -0.002 0.000 0.287 56 L C -0.615 176.287 176.870 0.054 0.000 1.022 56 L CA -0.458 54.416 54.840 0.056 0.000 0.814 56 L CB 0.569 42.678 42.059 0.083 0.000 1.217 56 L HN 0.660 nan 8.230 nan 0.000 0.420 57 L N 3.037 124.273 121.223 0.023 0.000 2.475 57 L HA 0.279 4.617 4.340 -0.002 0.000 0.253 57 L C 1.624 178.516 176.870 0.036 0.000 1.198 57 L CA 0.082 54.940 54.840 0.030 0.000 0.814 57 L CB 0.870 42.933 42.059 0.007 0.000 1.134 57 L HN 0.864 nan 8.230 nan 0.000 0.478 58 S N -0.745 114.992 115.700 0.063 0.000 2.469 58 S HA -0.156 4.313 4.470 -0.002 0.000 0.238 58 S C 0.899 175.589 174.600 0.149 0.000 0.998 58 S CA 1.023 59.296 58.200 0.122 0.000 0.957 58 S CB -0.443 62.814 63.200 0.096 0.000 0.764 58 S HN 0.838 nan 8.310 nan 0.000 0.514 59 D N -0.292 120.108 120.400 0.001 0.000 2.368 59 D HA 0.317 4.956 4.640 -0.002 0.000 0.218 59 D C 1.317 177.277 176.300 -0.565 0.000 1.112 59 D CA 0.350 54.309 54.000 -0.068 0.000 0.834 59 D CB -0.429 40.388 40.800 0.027 0.000 0.953 59 D HN 0.510 nan 8.370 nan 0.000 0.505 60 G N 0.340 108.688 108.800 -0.754 0.000 2.176 60 G HA2 -0.324 3.634 3.960 -0.002 0.000 0.253 60 G HA3 -0.324 3.634 3.960 -0.002 0.000 0.253 60 G C 0.176 174.880 174.900 -0.327 0.000 0.979 60 G CA -0.009 44.534 45.100 -0.928 0.000 0.641 60 G HN 0.586 nan 8.290 nan 0.000 0.530 61 N N 0.190 118.802 118.700 -0.145 0.000 2.513 61 N HA 0.452 5.190 4.740 -0.002 0.000 0.268 61 N C -0.127 175.360 175.510 -0.039 0.000 1.180 61 N CA -0.329 52.704 53.050 -0.029 0.000 0.948 61 N CB 0.876 39.407 38.487 0.074 0.000 1.083 61 N HN 0.370 nan 8.380 nan 0.000 0.455 62 L N 4.365 125.572 121.223 -0.026 0.000 2.282 62 L HA 0.564 4.902 4.340 -0.002 0.000 0.288 62 L C -1.171 175.705 176.870 0.010 0.000 1.033 62 L CA -0.468 54.397 54.840 0.041 0.000 0.807 62 L CB 1.195 43.349 42.059 0.159 0.000 1.209 62 L HN 0.284 nan 8.230 nan 0.000 0.423 63 V N 6.026 125.925 119.914 -0.025 0.000 2.876 63 V HA 0.492 4.611 4.120 -0.002 0.000 0.312 63 V C -0.218 175.807 176.094 -0.114 0.000 1.085 63 V CA -0.634 61.581 62.300 -0.141 0.000 0.945 63 V CB 2.148 33.698 31.823 -0.456 0.000 1.017 63 V HN 0.575 nan 8.190 nan 0.000 0.428 64 I N 3.653 124.225 120.570 0.004 0.000 2.321 64 I HA 0.441 4.610 4.170 -0.002 0.000 0.291 64 I C -1.233 174.858 176.117 -0.043 0.000 0.998 64 I CA -0.446 60.885 61.300 0.051 0.000 1.227 64 I CB 1.146 39.258 38.000 0.186 0.000 1.368 64 I HN 0.503 nan 8.210 nan 0.000 0.466 65 Y N 4.155 124.516 120.300 0.102 0.000 2.409 65 Y HA 0.275 4.823 4.550 -0.002 0.000 0.339 65 Y C 0.281 176.229 175.900 0.081 0.000 1.033 65 Y CA -1.311 56.835 58.100 0.076 0.000 1.094 65 Y CB 1.134 39.626 38.460 0.053 0.000 1.210 65 Y HN 0.571 nan 8.280 nan 0.000 0.456 66 D N 0.091 120.646 120.400 0.259 0.000 2.478 66 D HA -0.002 4.637 4.640 -0.002 0.000 0.269 66 D C 1.244 177.649 176.300 0.175 0.000 1.232 66 D CA -0.190 53.931 54.000 0.201 0.000 1.059 66 D CB 0.050 40.950 40.800 0.167 0.000 1.104 66 D HN 0.742 nan 8.370 nan 0.000 0.566 67 H N -0.900 118.218 119.070 0.081 0.000 2.543 67 H HA -0.012 4.543 4.556 -0.002 0.000 0.286 67 H C -0.141 175.206 175.328 0.030 0.000 1.037 67 H CA 0.661 56.743 56.048 0.057 0.000 1.250 67 H CB -0.297 29.494 29.762 0.049 0.000 1.373 67 H HN 0.228 nan 8.280 nan 0.000 0.580 68 N N 1.048 119.494 118.700 -0.422 0.000 2.235 68 N HA -0.028 4.710 4.740 -0.002 0.000 0.209 68 N C -0.254 175.160 175.510 -0.160 0.000 1.122 68 N CA 0.054 52.905 53.050 -0.332 0.000 0.845 68 N CB 0.070 38.333 38.487 -0.374 0.000 1.004 68 N HN 0.299 nan 8.380 nan 0.000 0.499 69 N N 0.386 119.018 118.700 -0.114 0.000 2.782 69 N HA -0.167 4.572 4.740 -0.002 0.000 0.251 69 N C -0.856 174.656 175.510 0.003 0.000 1.101 69 N CA 0.532 53.480 53.050 -0.169 0.000 0.764 69 N CB -1.692 36.615 38.487 -0.301 0.000 1.122 69 N HN 0.335 nan 8.380 nan 0.000 0.561 70 N N 1.683 120.435 118.700 0.088 0.000 2.520 70 N HA 0.039 4.777 4.740 -0.002 0.000 0.273 70 N C -0.131 175.549 175.510 0.284 0.000 1.155 70 N CA 0.072 53.205 53.050 0.137 0.000 0.967 70 N CB 0.759 39.291 38.487 0.076 0.000 1.092 70 N HN 0.143 nan 8.380 nan 0.000 0.457 71 D N 2.374 122.924 120.400 0.251 0.000 2.352 71 D HA 0.071 4.710 4.640 -0.002 0.000 0.245 71 D C 0.709 177.072 176.300 0.104 0.000 1.224 71 D CA -0.300 53.789 54.000 0.148 0.000 0.879 71 D CB 0.709 41.557 40.800 0.080 0.000 1.057 71 D HN 0.106 nan 8.370 nan 0.000 0.491 72 V N 4.092 124.080 119.914 0.123 0.000 2.725 72 V HA 0.135 4.254 4.120 -0.002 0.000 0.247 72 V C 0.426 176.662 176.094 0.237 0.000 1.058 72 V CA 0.437 62.829 62.300 0.153 0.000 1.080 72 V CB -0.400 31.515 31.823 0.153 0.000 0.713 72 V HN 0.673 nan 8.190 nan 0.000 0.465 73 W N -1.817 119.477 121.300 -0.010 0.000 3.275 73 W HA 0.591 5.250 4.660 -0.002 0.000 0.306 73 W C -0.621 175.895 176.519 -0.006 0.000 1.259 73 W CA -0.006 57.346 57.345 0.011 0.000 1.194 73 W CB 1.194 30.674 29.460 0.033 0.000 1.375 73 W HN 0.051 nan 8.180 nan 0.000 0.564 74 G N 0.879 109.141 108.800 -0.896 0.000 2.673 74 G HA2 0.379 4.338 3.960 -0.002 0.000 0.292 74 G HA3 0.379 4.338 3.960 -0.002 0.000 0.292 74 G C 0.136 174.301 174.900 -1.225 0.000 1.450 74 G CA -0.149 44.454 45.100 -0.828 0.000 0.837 74 G HN 0.960 nan 8.290 nan 0.000 0.505 75 S N -0.134 115.121 115.700 -0.742 0.000 2.447 75 S HA 0.241 4.710 4.470 -0.002 0.000 0.233 75 S C 1.878 176.276 174.600 -0.337 0.000 1.006 75 S CA 1.467 59.378 58.200 -0.482 0.000 0.957 75 S CB -0.169 62.908 63.200 -0.205 0.000 0.773 75 S HN 2.608 nan 8.310 nan 0.000 0.507 76 A N -0.619 122.066 122.820 -0.224 0.000 2.791 76 A HA -0.163 4.155 4.320 -0.002 0.000 0.292 76 A C 0.313 177.748 177.584 -0.248 0.000 1.487 76 A CA 0.589 52.598 52.037 -0.046 0.000 0.760 76 A CB -2.570 16.367 19.000 -0.104 0.000 1.031 76 A HN 1.207 nan 8.150 nan 0.000 0.503 77 C N 0.028 119.190 119.300 -0.231 0.000 2.551 77 C HA 0.834 5.292 4.460 -0.002 0.000 0.332 77 C C -0.706 174.133 174.990 -0.252 0.000 1.139 77 C CA -0.022 58.698 59.018 -0.495 0.000 1.328 77 C CB 0.283 27.816 27.740 -0.346 0.000 1.903 77 C HN 1.386 nan 8.230 nan 0.000 0.459 78 W N 4.581 125.799 121.300 -0.137 0.000 3.031 78 W HA 0.843 5.503 4.660 -0.000 0.000 0.337 78 W C -0.122 176.338 176.519 -0.099 0.000 1.187 78 W CA -0.405 56.843 57.345 -0.162 0.000 1.166 78 W CB 0.541 29.924 29.460 -0.130 0.000 1.437 78 W HN 0.911 nan 8.180 nan 0.000 0.551 79 G N 0.038 108.919 108.800 0.134 0.000 3.212 79 G HA2 0.432 4.391 3.960 -0.002 0.000 0.188 79 G HA3 0.432 4.391 3.960 -0.002 0.000 0.188 79 G C -1.109 173.957 174.900 0.277 0.000 1.254 79 G CA -0.877 44.343 45.100 0.201 0.000 0.957 79 G HN 0.442 nan 8.290 nan 0.000 0.596 80 D N 0.247 120.816 120.400 0.281 0.000 2.382 80 D HA 0.163 4.802 4.640 -0.002 0.000 0.240 80 D C 0.528 176.993 176.300 0.275 0.000 1.146 80 D CA -0.004 54.128 54.000 0.221 0.000 0.897 80 D CB 0.805 41.697 40.800 0.152 0.000 1.197 80 D HN 0.351 nan 8.370 nan 0.000 0.432 81 N N -0.092 118.717 118.700 0.181 0.000 2.458 81 N HA 0.327 5.065 4.740 -0.002 0.000 0.258 81 N C 0.223 175.841 175.510 0.180 0.000 1.219 81 N CA 0.765 53.920 53.050 0.175 0.000 0.902 81 N CB 0.524 39.067 38.487 0.094 0.000 1.076 81 N HN 0.473 nan 8.380 nan 0.000 0.455 82 G N 1.997 110.929 108.800 0.219 0.000 2.552 82 G HA2 0.198 4.157 3.960 -0.002 0.000 0.137 82 G HA3 0.198 4.157 3.960 -0.002 0.000 0.137 82 G C -1.624 173.346 174.900 0.117 0.000 1.135 82 G CA -0.640 44.522 45.100 0.102 0.000 1.047 82 G HN 0.531 nan 8.290 nan 0.000 0.501 83 K N 0.083 120.458 120.400 -0.041 0.000 2.443 83 K HA 0.629 4.948 4.320 -0.002 0.000 0.252 83 K C -1.833 174.664 176.600 -0.172 0.000 0.933 83 K CA -0.441 55.854 56.287 0.013 0.000 0.792 83 K CB 2.468 34.962 32.500 -0.008 0.000 1.185 83 K HN 0.467 nan 8.250 nan 0.000 0.425 84 Y N -0.028 120.311 120.300 0.066 0.000 2.602 84 Y HA 0.662 5.210 4.550 -0.002 0.000 0.342 84 Y C -0.360 175.596 175.900 0.094 0.000 1.029 84 Y CA -1.115 57.036 58.100 0.085 0.000 1.080 84 Y CB 2.366 40.875 38.460 0.082 0.000 1.284 84 Y HN 0.605 nan 8.280 nan 0.000 0.485 85 A N 1.894 124.886 122.820 0.288 0.000 2.381 85 A HA 0.616 4.935 4.320 -0.002 0.000 0.299 85 A C -2.073 175.667 177.584 0.260 0.000 1.049 85 A CA -0.585 51.587 52.037 0.225 0.000 0.715 85 A CB 1.003 20.104 19.000 0.169 0.000 1.222 85 A HN 0.634 nan 8.150 nan 0.000 0.428 86 L N 3.669 125.015 121.223 0.206 0.000 2.276 86 L HA 0.696 5.035 4.340 -0.002 0.000 0.286 86 L C -0.958 176.034 176.870 0.203 0.000 1.061 86 L CA 0.029 54.989 54.840 0.200 0.000 0.807 86 L CB 1.273 43.435 42.059 0.172 0.000 1.177 86 L HN 0.397 nan 8.230 nan 0.000 0.429 87 V N 6.371 126.431 119.914 0.243 0.000 2.444 87 V HA 0.362 4.481 4.120 -0.002 0.000 0.294 87 V C -0.393 175.819 176.094 0.197 0.000 1.022 87 V CA -0.684 61.747 62.300 0.217 0.000 0.850 87 V CB 1.494 33.478 31.823 0.269 0.000 0.992 87 V HN 0.703 nan 8.190 nan 0.000 0.426 88 L N 5.782 127.097 121.223 0.154 0.000 2.278 88 L HA 0.468 4.807 4.340 -0.002 0.000 0.287 88 L C 0.183 177.120 176.870 0.113 0.000 1.072 88 L CA 0.611 55.535 54.840 0.139 0.000 0.819 88 L CB 0.847 42.970 42.059 0.107 0.000 1.176 88 L HN 0.713 nan 8.230 nan 0.000 0.435 89 Q N 3.732 123.581 119.800 0.082 0.000 2.221 89 Q HA 0.273 4.612 4.340 -0.002 0.000 0.242 89 Q C 0.462 176.495 176.000 0.055 0.000 0.940 89 Q CA -0.649 55.192 55.803 0.064 0.000 0.896 89 Q CB 1.441 30.209 28.738 0.050 0.000 1.226 89 Q HN 0.535 nan 8.270 nan 0.000 0.463 90 K N 0.905 121.360 120.400 0.093 0.000 2.442 90 K HA -0.127 4.192 4.320 -0.002 0.000 0.198 90 K C 0.611 177.320 176.600 0.181 0.000 1.042 90 K CA 1.107 57.495 56.287 0.169 0.000 0.958 90 K CB 0.121 32.700 32.500 0.132 0.000 0.766 90 K HN 0.600 nan 8.250 nan 0.000 0.474 91 D N -0.685 119.733 120.400 0.030 0.000 2.340 91 D HA 0.010 4.649 4.640 -0.002 0.000 0.220 91 D C 1.124 177.226 176.300 -0.330 0.000 1.039 91 D CA 0.708 54.696 54.000 -0.020 0.000 0.866 91 D CB 0.238 41.029 40.800 -0.016 0.000 0.913 91 D HN 0.227 nan 8.370 nan 0.000 0.523 92 G N 0.241 108.583 108.800 -0.762 0.000 2.217 92 G HA2 -0.310 3.649 3.960 -0.002 0.000 0.246 92 G HA3 -0.310 3.649 3.960 -0.002 0.000 0.246 92 G C 0.302 174.870 174.900 -0.553 0.000 0.990 92 G CA -0.100 44.102 45.100 -1.497 0.000 0.627 92 G HN 0.473 nan 8.290 nan 0.000 0.522 93 R N 0.148 120.470 120.500 -0.295 0.000 2.441 93 R HA 0.561 4.900 4.340 -0.002 0.000 0.284 93 R C -0.077 176.199 176.300 -0.041 0.000 1.070 93 R CA -0.189 55.795 56.100 -0.193 0.000 1.047 93 R CB 0.362 30.547 30.300 -0.190 0.000 1.016 93 R HN 0.427 nan 8.270 nan 0.000 0.477 94 F N -0.147 119.687 119.950 -0.194 0.000 2.402 94 F HA 0.579 5.104 4.527 -0.002 0.000 0.355 94 F C -0.706 175.014 175.800 -0.133 0.000 1.123 94 F CA -1.291 56.637 58.000 -0.120 0.000 1.021 94 F CB 0.821 39.761 39.000 -0.101 0.000 1.160 94 F HN -0.007 nan 8.300 nan 0.000 0.451 95 V N 5.249 125.142 119.914 -0.035 0.000 2.555 95 V HA 0.450 4.568 4.120 -0.002 0.000 0.302 95 V C 0.041 176.024 176.094 -0.185 0.000 1.038 95 V CA -0.958 61.193 62.300 -0.248 0.000 0.887 95 V CB 2.087 33.663 31.823 -0.411 0.000 0.991 95 V HN 0.759 nan 8.190 nan 0.000 0.434 96 I N 4.416 124.843 120.570 -0.239 0.000 2.312 96 I HA 0.413 4.582 4.170 -0.002 0.000 0.290 96 I C -1.070 174.966 176.117 -0.136 0.000 1.008 96 I CA -0.305 60.957 61.300 -0.062 0.000 1.226 96 I CB 0.748 38.740 38.000 -0.014 0.000 1.371 96 I HN 0.521 nan 8.210 nan 0.000 0.468 97 Y N 4.325 124.707 120.300 0.138 0.000 2.377 97 Y HA 0.807 5.355 4.550 -0.002 0.000 0.339 97 Y C 0.706 176.697 175.900 0.152 0.000 1.011 97 Y CA -0.505 57.665 58.100 0.117 0.000 1.093 97 Y CB 2.196 40.692 38.460 0.061 0.000 1.201 97 Y HN 0.674 nan 8.280 nan 0.000 0.455 98 G N 2.663 111.595 108.800 0.221 0.000 2.321 98 G HA2 0.315 4.273 3.960 -0.002 0.000 0.298 98 G HA3 0.315 4.273 3.960 -0.002 0.000 0.298 98 G C -3.192 171.575 174.900 -0.221 0.000 1.385 98 G CA -1.135 43.836 45.100 -0.216 0.000 0.856 98 G HN 0.369 nan 8.290 nan 0.000 0.584 99 P HA 0.494 nan 4.420 nan 0.000 0.329 99 P C 0.206 177.333 177.300 -0.288 0.000 1.319 99 P CA -0.348 62.330 63.100 -0.703 0.000 0.742 99 P CB 0.360 31.783 31.700 -0.461 0.000 1.564 100 V N 0.735 120.525 119.914 -0.206 0.000 2.585 100 V HA -0.078 4.041 4.120 -0.002 0.000 0.296 100 V C 1.725 177.800 176.094 -0.030 0.000 1.035 100 V CA 0.324 62.570 62.300 -0.090 0.000 1.084 100 V CB 0.244 32.019 31.823 -0.079 0.000 0.953 100 V HN 0.450 nan 8.190 nan 0.000 0.483 101 L N 5.407 126.649 121.223 0.032 0.000 2.286 101 L HA 0.463 4.801 4.340 -0.002 0.000 0.203 101 L C 0.028 177.013 176.870 0.192 0.000 1.068 101 L CA 0.945 55.838 54.840 0.087 0.000 0.811 101 L CB 0.315 42.429 42.059 0.092 0.000 0.989 101 L HN 0.710 nan 8.230 nan 0.000 0.467 102 W N -0.630 120.650 121.300 -0.035 0.000 3.248 102 W HA 0.534 5.193 4.660 -0.002 0.000 0.311 102 W C -1.346 175.157 176.519 -0.027 0.000 1.258 102 W CA 0.060 57.388 57.345 -0.027 0.000 1.191 102 W CB 1.006 30.451 29.460 -0.024 0.000 1.389 102 W HN 0.155 nan 8.180 nan 0.000 0.561 103 S N 3.413 118.378 115.700 -1.226 0.000 2.615 103 S HA 0.589 5.057 4.470 -0.002 0.000 0.269 103 S C -0.762 172.807 174.600 -1.719 0.000 1.161 103 S CA -1.010 56.428 58.200 -1.268 0.000 0.817 103 S CB 1.416 64.291 63.200 -0.541 0.000 1.131 103 S HN 0.666 nan 8.310 nan 0.000 0.467 104 L N 1.364 121.940 121.223 -1.077 0.000 2.484 104 L HA 0.489 4.828 4.340 -0.002 0.000 0.158 104 L C 1.537 178.198 176.870 -0.348 0.000 1.161 104 L CA 0.958 55.453 54.840 -0.575 0.000 2.088 104 L CB -0.833 41.076 42.059 -0.251 0.000 2.337 104 L HN 1.391 nan 8.230 nan 0.000 0.594 105 G N -1.047 107.648 108.800 -0.174 0.000 2.916 105 G HA2 -0.202 3.756 3.960 -0.002 0.000 0.533 105 G HA3 -0.202 3.756 3.960 -0.002 0.000 0.533 105 G C -1.999 172.854 174.900 -0.078 0.000 1.516 105 G CA -0.368 44.663 45.100 -0.115 0.000 0.944 105 G HN 0.477 nan 8.290 nan 0.000 0.555 106 P HA -0.143 nan 4.420 nan 0.000 0.205 106 P C 0.947 178.240 177.300 -0.013 0.000 1.046 106 P CA 1.604 64.693 63.100 -0.019 0.000 0.968 106 P CB 0.066 31.755 31.700 -0.019 0.000 0.753 107 N N -0.514 118.171 118.700 -0.026 0.000 2.949 107 N HA 0.120 4.859 4.740 -0.002 0.000 0.243 107 N C 0.716 176.194 175.510 -0.054 0.000 1.113 107 N CA 0.079 53.121 53.050 -0.013 0.000 0.980 107 N CB 0.000 38.485 38.487 -0.004 0.000 1.256 107 N HN 0.073 nan 8.380 nan 0.000 0.508 108 G N 1.014 109.755 108.800 -0.099 0.000 3.042 108 G HA2 -0.005 3.953 3.960 -0.002 0.000 0.212 108 G HA3 -0.005 3.953 3.960 -0.002 0.000 0.212 108 G C 0.570 175.368 174.900 -0.170 0.000 1.166 108 G CA -0.038 44.900 45.100 -0.270 0.000 0.767 108 G HN 0.544 nan 8.290 nan 0.000 0.546 109 C N 0.651 120.004 119.300 0.088 0.000 2.405 109 C HA 0.682 5.141 4.460 -0.002 0.000 0.365 109 C C 0.823 175.877 174.990 0.107 0.000 1.233 109 C CA -1.197 57.961 59.018 0.234 0.000 2.230 109 C CB 0.650 28.568 27.740 0.296 0.000 2.443 109 C HN 0.429 nan 8.230 nan 0.000 0.556 110 R N 4.752 125.315 120.500 0.105 0.000 2.408 110 R HA 0.369 4.708 4.340 -0.002 0.000 0.308 110 R C 0.145 176.475 176.300 0.050 0.000 1.210 110 R CA -0.097 56.036 56.100 0.056 0.000 1.115 110 R CB -0.151 30.175 30.300 0.042 0.000 1.127 110 R HN 0.923 nan 8.270 nan 0.000 0.523 111 R N 0.000 120.524 120.500 0.041 0.000 2.786 111 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 111 R CA 0.000 56.120 56.100 0.033 0.000 0.921 111 R CB 0.000 30.315 30.300 0.025 0.000 0.687 111 R HN 0.000 nan 8.270 nan 0.000 0.535