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 2eby_1_B DATA FIRST_RESID 14 DATA SEQUENCE KPTTPGDILL YEYLEPLDLK INELAELLHV HRNSVSALIN NNRKLTTEMA DATA SEQUENCE FRLAKVFDTT VDFWLNLQAA VDLWEVENNM RTQEELGRIE TVAEYLAR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 14 K HA 0.000 nan 4.320 nan 0.000 0.191 14 K C 0.000 176.144 176.600 -0.760 0.000 0.988 14 K CA 0.000 55.531 56.287 -1.260 0.000 0.838 14 K CB 0.000 31.964 32.500 -0.893 0.000 1.064 15 P HA 0.123 nan 4.420 nan 0.000 0.272 15 P C -0.949 176.196 177.300 -0.258 0.000 1.254 15 P CA -0.408 62.458 63.100 -0.391 0.000 0.795 15 P CB 0.411 31.930 31.700 -0.302 0.000 1.022 16 T N 0.766 115.227 114.554 -0.155 0.000 2.799 16 T HA 0.301 4.651 4.350 -0.000 0.000 0.296 16 T C 0.471 175.126 174.700 -0.075 0.000 0.947 16 T CA -0.257 61.787 62.100 -0.093 0.000 1.141 16 T CB -0.262 68.570 68.868 -0.060 0.000 0.891 16 T HN 0.565 nan 8.240 nan 0.000 0.533 17 T N 1.907 116.437 114.554 -0.040 0.000 2.847 17 T HA 0.320 4.669 4.350 -0.000 0.000 0.279 17 T C -1.890 172.834 174.700 0.040 0.000 0.984 17 T CA -2.027 60.066 62.100 -0.011 0.000 0.988 17 T CB 0.902 69.770 68.868 0.001 0.000 1.040 17 T HN 0.105 nan 8.240 nan 0.000 0.528 18 P HA 0.072 nan 4.420 nan 0.000 0.218 18 P C 1.779 179.207 177.300 0.214 0.000 1.149 18 P CA 1.010 64.233 63.100 0.205 0.000 0.817 18 P CB -0.385 31.444 31.700 0.215 0.000 0.785 19 G N -0.000 108.863 108.800 0.106 0.000 2.418 19 G HA2 -0.237 3.722 3.960 -0.000 0.000 0.217 19 G HA3 -0.237 3.722 3.960 -0.000 0.000 0.217 19 G C 1.239 176.188 174.900 0.081 0.000 1.158 19 G CA 0.860 46.001 45.100 0.068 0.000 0.771 19 G HN 0.170 nan 8.290 nan 0.000 0.545 20 D N 0.843 121.314 120.400 0.119 0.000 2.084 20 D HA -0.108 4.532 4.640 -0.000 0.000 0.194 20 D C 2.580 179.032 176.300 0.253 0.000 0.990 20 D CA 0.538 54.670 54.000 0.220 0.000 0.826 20 D CB -0.180 40.746 40.800 0.210 0.000 0.971 20 D HN 0.159 nan 8.370 nan 0.000 0.453 21 I N 0.826 121.526 120.570 0.217 0.000 2.208 21 I HA -0.212 3.958 4.170 -0.000 0.000 0.245 21 I C 2.503 178.837 176.117 0.361 0.000 1.097 21 I CA 0.651 62.103 61.300 0.253 0.000 1.363 21 I CB -0.915 37.206 38.000 0.200 0.000 1.051 21 I HN 0.054 nan 8.210 nan 0.000 0.413 22 L N 0.530 121.977 121.223 0.374 0.000 2.017 22 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 22 L C 2.329 179.279 176.870 0.133 0.000 1.073 22 L CA 1.718 56.730 54.840 0.286 0.000 0.745 22 L CB -0.802 41.320 42.059 0.105 0.000 0.894 22 L HN 0.160 nan 8.230 nan 0.000 0.432 23 L N -1.543 119.666 121.223 -0.024 0.000 2.023 23 L HA -0.160 4.180 4.340 -0.000 0.000 0.205 23 L C 2.210 178.930 176.870 -0.249 0.000 1.073 23 L CA 1.788 56.492 54.840 -0.226 0.000 0.745 23 L CB -0.873 40.875 42.059 -0.518 0.000 0.900 23 L HN 0.307 nan 8.230 nan 0.000 0.435 24 Y N -0.222 120.107 120.300 0.049 0.000 2.395 24 Y HA 0.019 4.569 4.550 -0.000 0.000 0.293 24 Y C 2.218 178.095 175.900 -0.038 0.000 1.123 24 Y CA 1.025 59.130 58.100 0.007 0.000 1.227 24 Y CB -0.224 38.234 38.460 -0.004 0.000 1.012 24 Y HN 0.341 nan 8.280 nan 0.000 0.552 25 E N -2.454 117.777 120.200 0.052 0.000 2.498 25 E HA 0.073 4.423 4.350 -0.000 0.000 0.203 25 E C 0.151 176.452 176.600 -0.498 0.000 1.013 25 E CA 0.179 56.456 56.400 -0.205 0.000 0.927 25 E CB 0.318 29.854 29.700 -0.273 0.000 1.012 25 E HN 0.457 nan 8.360 nan 0.000 0.482 26 Y N -1.009 119.266 120.300 -0.041 0.000 3.116 26 Y HA 0.145 4.695 4.550 -0.000 0.000 0.220 26 Y C 1.792 177.701 175.900 0.016 0.000 0.965 26 Y CA -0.226 57.828 58.100 -0.077 0.000 1.476 26 Y CB 0.046 38.276 38.460 -0.384 0.000 1.493 26 Y HN -0.140 nan 8.280 nan 0.000 0.423 27 L N 0.518 121.849 121.223 0.179 0.000 1.989 27 L HA -0.222 4.118 4.340 -0.000 0.000 0.211 27 L C 1.999 178.913 176.870 0.074 0.000 1.071 27 L CA 2.017 56.933 54.840 0.126 0.000 0.749 27 L CB -0.532 41.567 42.059 0.066 0.000 0.890 27 L HN 0.373 nan 8.230 nan 0.000 0.431 28 E N -0.203 120.019 120.200 0.035 0.000 2.072 28 E HA -0.172 4.178 4.350 -0.000 0.000 0.191 28 E C -0.312 176.313 176.600 0.042 0.000 0.985 28 E CA 1.017 57.437 56.400 0.034 0.000 0.801 28 E CB -0.850 28.873 29.700 0.039 0.000 0.750 28 E HN 0.482 nan 8.360 nan 0.000 0.452 29 P HA -0.101 nan 4.420 nan 0.000 0.219 29 P C 1.061 178.386 177.300 0.041 0.000 1.150 29 P CA 1.038 64.150 63.100 0.021 0.000 0.814 29 P CB 0.104 31.791 31.700 -0.021 0.000 0.787 30 L N -1.629 119.638 121.223 0.074 0.000 2.592 30 L HA 0.117 4.457 4.340 -0.000 0.000 0.227 30 L C 0.268 177.186 176.870 0.080 0.000 1.127 30 L CA 0.098 54.995 54.840 0.096 0.000 0.884 30 L CB -0.880 41.278 42.059 0.165 0.000 1.065 30 L HN 0.024 nan 8.230 nan 0.000 0.457 31 D N 0.980 121.419 120.400 0.065 0.000 2.699 31 D HA -0.217 4.422 4.640 -0.000 0.000 0.239 31 D C -0.585 175.751 176.300 0.059 0.000 1.136 31 D CA 0.465 54.495 54.000 0.052 0.000 0.668 31 D CB -0.741 40.084 40.800 0.041 0.000 1.060 31 D HN 0.044 nan 8.370 nan 0.000 0.429 32 L N 0.637 121.906 121.223 0.076 0.000 2.322 32 L HA 0.506 4.846 4.340 -0.000 0.000 0.281 32 L C 0.104 177.012 176.870 0.063 0.000 1.014 32 L CA -0.455 54.434 54.840 0.081 0.000 0.815 32 L CB 1.302 43.442 42.059 0.134 0.000 1.247 32 L HN 0.004 nan 8.230 nan 0.000 0.421 33 K N 4.545 124.972 120.400 0.045 0.000 2.118 33 K HA 0.328 4.648 4.320 -0.000 0.000 0.264 33 K C 1.135 177.753 176.600 0.030 0.000 1.000 33 K CA -0.531 55.774 56.287 0.030 0.000 0.929 33 K CB 1.452 33.964 32.500 0.020 0.000 1.021 33 K HN 0.639 nan 8.250 nan 0.000 0.463 34 I N 1.329 121.911 120.570 0.020 0.000 2.264 34 I HA -0.349 3.821 4.170 -0.000 0.000 0.248 34 I C 2.028 178.150 176.117 0.009 0.000 1.111 34 I CA 1.176 62.485 61.300 0.015 0.000 1.382 34 I CB -0.225 37.777 38.000 0.004 0.000 1.060 34 I HN 0.623 nan 8.210 nan 0.000 0.418 35 N N 0.667 119.371 118.700 0.007 0.000 2.244 35 N HA -0.158 4.582 4.740 -0.000 0.000 0.183 35 N C 1.699 177.207 175.510 -0.003 0.000 1.016 35 N CA 1.176 54.227 53.050 0.001 0.000 0.866 35 N CB 0.075 38.564 38.487 0.003 0.000 0.980 35 N HN 0.470 nan 8.380 nan 0.000 0.430 36 E N 0.455 120.657 120.200 0.004 0.000 2.072 36 E HA -0.161 4.189 4.350 -0.000 0.000 0.191 36 E C 1.926 178.520 176.600 -0.011 0.000 0.985 36 E CA 0.543 56.943 56.400 -0.000 0.000 0.801 36 E CB -0.073 29.634 29.700 0.011 0.000 0.750 36 E HN 0.138 nan 8.360 nan 0.000 0.452 37 L N 1.224 122.448 121.223 0.001 0.000 2.046 37 L HA -0.124 4.215 4.340 -0.000 0.000 0.208 37 L C 2.238 179.084 176.870 -0.041 0.000 1.077 37 L CA 2.033 56.865 54.840 -0.013 0.000 0.747 37 L CB -0.673 41.412 42.059 0.044 0.000 0.896 37 L HN 0.035 nan 8.230 nan 0.000 0.432 38 A N -0.978 121.825 122.820 -0.029 0.000 1.940 38 A HA -0.261 4.058 4.320 -0.000 0.000 0.219 38 A C 2.265 179.814 177.584 -0.058 0.000 1.176 38 A CA 1.964 53.974 52.037 -0.046 0.000 0.631 38 A CB -0.671 18.308 19.000 -0.035 0.000 0.814 38 A HN 0.619 nan 8.150 nan 0.000 0.446 39 E N -0.388 119.787 120.200 -0.042 0.000 2.047 39 E HA -0.119 4.231 4.350 -0.000 0.000 0.191 39 E C 1.995 178.582 176.600 -0.021 0.000 0.987 39 E CA 1.005 57.387 56.400 -0.030 0.000 0.799 39 E CB -0.215 29.473 29.700 -0.020 0.000 0.752 39 E HN 0.640 nan 8.360 nan 0.000 0.449 40 L N 0.522 121.716 121.223 -0.048 0.000 2.042 40 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 40 L C 2.418 179.244 176.870 -0.073 0.000 1.076 40 L CA 0.991 55.785 54.840 -0.077 0.000 0.749 40 L CB -0.366 41.610 42.059 -0.138 0.000 0.893 40 L HN 0.216 nan 8.230 nan 0.000 0.432 41 L N -1.578 119.600 121.223 -0.075 0.000 2.217 41 L HA -0.116 4.223 4.340 -0.000 0.000 0.211 41 L C 0.740 177.630 176.870 0.034 0.000 1.107 41 L CA 0.375 55.181 54.840 -0.058 0.000 0.783 41 L CB -0.397 41.612 42.059 -0.082 0.000 0.919 41 L HN 0.375 nan 8.230 nan 0.000 0.442 42 H N -0.977 118.031 119.070 -0.103 0.000 2.944 42 H HA -0.104 4.452 4.556 -0.000 0.000 0.313 42 H C -0.806 174.437 175.328 -0.141 0.000 1.293 42 H CA 0.141 56.121 56.048 -0.112 0.000 1.173 42 H CB -1.339 28.366 29.762 -0.095 0.000 1.420 42 H HN 0.104 nan 8.280 nan 0.000 0.432 43 V N -2.566 117.197 119.914 -0.251 0.000 3.167 43 V HA 0.609 4.728 4.120 -0.000 0.000 0.310 43 V C 0.617 176.538 176.094 -0.288 0.000 1.207 43 V CA -1.172 60.962 62.300 -0.277 0.000 1.059 43 V CB 1.970 33.725 31.823 -0.114 0.000 1.079 43 V HN 0.334 nan 8.190 nan 0.000 0.446 44 H N 1.198 120.207 119.070 -0.101 0.000 2.707 44 H HA 0.336 4.892 4.556 -0.000 0.000 0.359 44 H C 1.185 176.479 175.328 -0.057 0.000 1.113 44 H CA 0.572 56.573 56.048 -0.078 0.000 1.422 44 H CB 1.335 31.059 29.762 -0.063 0.000 1.443 44 H HN 0.771 nan 8.280 nan 0.000 0.591 45 R N 2.429 122.977 120.500 0.080 0.000 2.103 45 R HA -0.198 4.142 4.340 -0.000 0.000 0.242 45 R C 1.688 178.006 176.300 0.030 0.000 1.142 45 R CA 1.622 57.742 56.100 0.032 0.000 0.960 45 R CB -0.227 30.087 30.300 0.023 0.000 0.858 45 R HN 0.726 nan 8.270 nan 0.000 0.439 46 N N 0.062 118.786 118.700 0.041 0.000 2.258 46 N HA -0.138 4.602 4.740 -0.000 0.000 0.187 46 N C 1.075 176.596 175.510 0.018 0.000 1.012 46 N CA 1.719 54.778 53.050 0.016 0.000 0.870 46 N CB -0.027 38.455 38.487 -0.007 0.000 0.977 46 N HN 0.142 nan 8.380 nan 0.000 0.434 47 S N -0.005 115.716 115.700 0.035 0.000 2.395 47 S HA 0.007 4.476 4.470 -0.000 0.000 0.225 47 S C 2.118 176.717 174.600 -0.002 0.000 1.027 47 S CA 0.600 58.811 58.200 0.019 0.000 0.965 47 S CB -0.019 63.197 63.200 0.027 0.000 0.812 47 S HN 0.194 nan 8.310 nan 0.000 0.482 48 V N 1.608 121.519 119.914 -0.005 0.000 2.307 48 V HA -0.123 3.997 4.120 -0.000 0.000 0.245 48 V C 2.420 178.507 176.094 -0.012 0.000 1.045 48 V CA 1.774 64.064 62.300 -0.016 0.000 1.024 48 V CB -0.940 30.875 31.823 -0.014 0.000 0.651 48 V HN 0.405 nan 8.190 nan 0.000 0.449 49 S N 0.275 115.971 115.700 -0.006 0.000 2.383 49 S HA -0.205 4.265 4.470 -0.000 0.000 0.229 49 S C 2.199 176.796 174.600 -0.005 0.000 1.030 49 S CA 1.508 59.704 58.200 -0.007 0.000 1.002 49 S CB -0.510 62.688 63.200 -0.004 0.000 0.829 49 S HN 0.652 nan 8.310 nan 0.000 0.467 50 A N 1.095 123.914 122.820 -0.002 0.000 1.933 50 A HA -0.034 4.285 4.320 -0.000 0.000 0.218 50 A C 2.099 179.684 177.584 0.001 0.000 1.175 50 A CA 1.283 53.320 52.037 0.001 0.000 0.628 50 A CB -0.637 18.364 19.000 0.002 0.000 0.814 50 A HN 0.422 nan 8.150 nan 0.000 0.444 51 L N 0.014 121.234 121.223 -0.005 0.000 2.017 51 L HA -0.096 4.244 4.340 -0.000 0.000 0.208 51 L C 2.237 179.107 176.870 -0.001 0.000 1.073 51 L CA 1.799 56.636 54.840 -0.006 0.000 0.745 51 L CB -0.435 41.609 42.059 -0.025 0.000 0.894 51 L HN 0.431 nan 8.230 nan 0.000 0.432 52 I N -0.021 120.544 120.570 -0.009 0.000 2.286 52 I HA -0.265 3.905 4.170 -0.000 0.000 0.248 52 I C 1.241 177.356 176.117 -0.004 0.000 1.115 52 I CA 1.044 62.336 61.300 -0.013 0.000 1.392 52 I CB -0.431 37.548 38.000 -0.034 0.000 1.065 52 I HN 0.362 nan 8.210 nan 0.000 0.418 53 N N 1.508 120.209 118.700 0.000 0.000 2.383 53 N HA -0.034 4.705 4.740 -0.000 0.000 0.192 53 N C -0.160 175.359 175.510 0.015 0.000 1.141 53 N CA 0.249 53.304 53.050 0.009 0.000 0.851 53 N CB -0.343 38.149 38.487 0.008 0.000 0.976 53 N HN 0.262 nan 8.380 nan 0.000 0.465 54 N N 0.430 119.139 118.700 0.015 0.000 2.725 54 N HA -0.181 4.559 4.740 -0.000 0.000 0.249 54 N C -0.011 175.512 175.510 0.021 0.000 1.103 54 N CA 0.399 53.460 53.050 0.018 0.000 0.707 54 N CB -1.580 36.916 38.487 0.016 0.000 1.043 54 N HN 0.381 nan 8.380 nan 0.000 0.553 55 N N 0.030 118.740 118.700 0.017 0.000 2.392 55 N HA -0.001 4.739 4.740 -0.000 0.000 0.177 55 N C 0.595 176.115 175.510 0.018 0.000 1.066 55 N CA 0.290 53.351 53.050 0.018 0.000 0.895 55 N CB 0.742 39.236 38.487 0.013 0.000 0.988 55 N HN 0.496 nan 8.380 nan 0.000 0.457 56 R N 1.103 121.613 120.500 0.016 0.000 2.538 56 R HA 0.238 4.577 4.340 -0.000 0.000 0.292 56 R C -0.841 175.471 176.300 0.019 0.000 1.008 56 R CA -0.538 55.572 56.100 0.016 0.000 0.896 56 R CB 1.584 31.891 30.300 0.011 0.000 1.187 56 R HN -0.204 nan 8.270 nan 0.000 0.440 57 K N 2.758 123.173 120.400 0.025 0.000 2.380 57 K HA 0.010 4.330 4.320 -0.000 0.000 0.267 57 K C 0.017 176.632 176.600 0.025 0.000 0.990 57 K CA -0.289 56.016 56.287 0.029 0.000 0.946 57 K CB 0.449 32.970 32.500 0.034 0.000 0.937 57 K HN 0.382 nan 8.250 nan 0.000 0.491 58 L N 2.597 123.838 121.223 0.029 0.000 2.410 58 L HA 0.040 4.380 4.340 -0.000 0.000 0.273 58 L C 0.144 177.036 176.870 0.037 0.000 1.144 58 L CA 0.516 55.373 54.840 0.027 0.000 0.863 58 L CB 0.519 42.603 42.059 0.041 0.000 1.140 58 L HN 0.719 nan 8.230 nan 0.000 0.463 59 T N 0.331 114.906 114.554 0.034 0.000 2.902 59 T HA 0.269 4.619 4.350 -0.000 0.000 0.280 59 T C 1.159 175.908 174.700 0.081 0.000 0.992 59 T CA -0.089 62.041 62.100 0.050 0.000 1.015 59 T CB 1.087 69.978 68.868 0.038 0.000 1.044 59 T HN 0.657 nan 8.240 nan 0.000 0.520 60 T N 0.216 114.835 114.554 0.109 0.000 2.746 60 T HA -0.107 4.243 4.350 -0.000 0.000 0.267 60 T C 1.726 176.598 174.700 0.287 0.000 1.039 60 T CA 1.670 63.887 62.100 0.195 0.000 1.142 60 T CB -0.375 68.611 68.868 0.195 0.000 0.866 60 T HN 0.847 nan 8.240 nan 0.000 0.444 61 E N 0.488 120.781 120.200 0.154 0.000 2.051 61 E HA -0.189 4.161 4.350 -0.000 0.000 0.192 61 E C 2.166 178.843 176.600 0.129 0.000 0.991 61 E CA 1.219 57.683 56.400 0.107 0.000 0.799 61 E CB -0.177 29.534 29.700 0.017 0.000 0.748 61 E HN 0.304 nan 8.360 nan 0.000 0.449 62 M N 0.647 120.286 119.600 0.066 0.000 2.279 62 M HA -0.030 4.450 4.480 -0.000 0.000 0.264 62 M C 1.848 178.128 176.300 -0.033 0.000 1.062 62 M CA 1.678 56.978 55.300 0.001 0.000 1.099 62 M CB -0.186 32.397 32.600 -0.030 0.000 1.394 62 M HN 0.185 nan 8.290 nan 0.000 0.426 63 A N -0.677 122.168 122.820 0.043 0.000 1.898 63 A HA -0.087 4.233 4.320 -0.000 0.000 0.216 63 A C 1.954 179.549 177.584 0.018 0.000 1.181 63 A CA 1.474 53.517 52.037 0.010 0.000 0.620 63 A CB -1.151 17.911 19.000 0.103 0.000 0.819 63 A HN 0.528 nan 8.150 nan 0.000 0.442 64 F N 0.088 120.041 119.950 0.005 0.000 2.134 64 F HA -0.125 4.402 4.527 -0.000 0.000 0.299 64 F C 2.584 178.370 175.800 -0.023 0.000 1.097 64 F CA 1.753 59.764 58.000 0.019 0.000 1.264 64 F CB -0.251 38.756 39.000 0.012 0.000 1.001 64 F HN 0.113 nan 8.300 nan 0.000 0.479 65 R N 0.050 120.624 120.500 0.124 0.000 2.073 65 R HA -0.155 4.184 4.340 -0.000 0.000 0.234 65 R C 2.202 178.445 176.300 -0.095 0.000 1.134 65 R CA 1.509 57.611 56.100 0.003 0.000 0.952 65 R CB -0.792 29.489 30.300 -0.032 0.000 0.850 65 R HN 0.311 nan 8.270 nan 0.000 0.433 66 L N 0.178 121.280 121.223 -0.202 0.000 2.083 66 L HA -0.153 4.187 4.340 -0.000 0.000 0.209 66 L C 2.705 179.553 176.870 -0.036 0.000 1.083 66 L CA 1.156 55.793 54.840 -0.339 0.000 0.752 66 L CB -0.590 40.818 42.059 -1.084 0.000 0.899 66 L HN 0.267 nan 8.230 nan 0.000 0.433 67 A N -0.396 122.459 122.820 0.058 0.000 1.902 67 A HA -0.202 4.117 4.320 -0.000 0.000 0.217 67 A C 2.384 180.044 177.584 0.127 0.000 1.181 67 A CA 1.509 53.686 52.037 0.233 0.000 0.623 67 A CB -0.321 18.748 19.000 0.115 0.000 0.818 67 A HN 0.145 nan 8.150 nan 0.000 0.443 68 K N -0.231 120.197 120.400 0.046 0.000 1.985 68 K HA -0.069 4.251 4.320 -0.000 0.000 0.210 68 K C 2.082 178.642 176.600 -0.068 0.000 1.047 68 K CA 1.483 57.773 56.287 0.006 0.000 0.932 68 K CB -1.021 31.479 32.500 -0.001 0.000 0.716 68 K HN 0.288 nan 8.250 nan 0.000 0.439 69 V N 0.654 120.452 119.914 -0.193 0.000 2.287 69 V HA -0.231 3.889 4.120 -0.000 0.000 0.248 69 V C 1.969 177.784 176.094 -0.465 0.000 1.053 69 V CA 1.782 63.828 62.300 -0.424 0.000 1.027 69 V CB -0.460 30.910 31.823 -0.754 0.000 0.646 69 V HN 0.131 nan 8.190 nan 0.000 0.447 70 F N -0.606 119.341 119.950 -0.004 0.000 2.765 70 F HA 0.289 4.816 4.527 -0.000 0.000 0.302 70 F C 0.974 176.823 175.800 0.082 0.000 1.111 70 F CA 0.025 58.043 58.000 0.030 0.000 1.359 70 F CB -0.496 38.457 39.000 -0.079 0.000 1.097 70 F HN 0.211 nan 8.300 nan 0.000 0.577 71 D N 1.417 121.924 120.400 0.177 0.000 2.746 71 D HA -0.181 4.458 4.640 -0.000 0.000 0.241 71 D C 0.053 176.430 176.300 0.128 0.000 1.140 71 D CA 1.106 55.182 54.000 0.127 0.000 0.707 71 D CB -0.704 40.152 40.800 0.094 0.000 1.034 71 D HN 0.431 nan 8.370 nan 0.000 0.423 72 T N -2.810 111.847 114.554 0.170 0.000 2.742 72 T HA 0.788 5.138 4.350 -0.000 0.000 0.282 72 T C 0.585 175.353 174.700 0.114 0.000 1.025 72 T CA -0.213 61.944 62.100 0.096 0.000 1.020 72 T CB 1.439 70.359 68.868 0.086 0.000 1.317 72 T HN 0.232 nan 8.240 nan 0.000 0.538 73 T N -1.364 113.234 114.554 0.074 0.000 2.849 73 T HA 0.402 4.751 4.350 -0.000 0.000 0.284 73 T C 1.258 176.030 174.700 0.119 0.000 1.004 73 T CA -0.247 61.887 62.100 0.058 0.000 1.021 73 T CB 1.131 70.019 68.868 0.032 0.000 1.013 73 T HN 0.613 nan 8.240 nan 0.000 0.527 74 V N 0.777 120.672 119.914 -0.031 0.000 2.591 74 V HA -0.066 4.054 4.120 -0.000 0.000 0.249 74 V C 1.827 177.945 176.094 0.039 0.000 1.053 74 V CA 2.002 64.250 62.300 -0.087 0.000 1.068 74 V CB -1.059 30.407 31.823 -0.594 0.000 0.689 74 V HN 0.957 nan 8.190 nan 0.000 0.462 75 D N -0.033 120.378 120.400 0.018 0.000 2.123 75 D HA -0.254 4.385 4.640 -0.000 0.000 0.196 75 D C 1.850 178.181 176.300 0.050 0.000 0.992 75 D CA 1.832 55.853 54.000 0.034 0.000 0.833 75 D CB -0.346 40.472 40.800 0.031 0.000 0.954 75 D HN 0.564 nan 8.370 nan 0.000 0.455 76 F N 0.137 120.029 119.950 -0.097 0.000 2.065 76 F HA -0.223 4.304 4.527 -0.000 0.000 0.298 76 F C 1.570 177.224 175.800 -0.244 0.000 1.112 76 F CA 1.493 59.358 58.000 -0.226 0.000 1.212 76 F CB -0.653 38.117 39.000 -0.382 0.000 0.975 76 F HN 0.044 nan 8.300 nan 0.000 0.476 77 W N 0.391 121.552 121.300 -0.232 0.000 2.409 77 W HA -0.040 4.620 4.660 -0.000 0.000 0.299 77 W C 2.380 178.770 176.519 -0.216 0.000 1.203 77 W CA 0.979 58.127 57.345 -0.328 0.000 1.298 77 W CB -0.720 28.672 29.460 -0.113 0.000 1.127 77 W HN -0.009 nan 8.180 nan 0.000 0.528 78 L N 0.309 121.580 121.223 0.080 0.000 2.083 78 L HA -0.225 4.115 4.340 -0.000 0.000 0.209 78 L C 1.822 178.686 176.870 -0.010 0.000 1.083 78 L CA 1.288 56.154 54.840 0.045 0.000 0.752 78 L CB -0.830 41.259 42.059 0.051 0.000 0.899 78 L HN 0.022 nan 8.230 nan 0.000 0.433 79 N N -0.134 118.531 118.700 -0.058 0.000 2.244 79 N HA -0.107 4.633 4.740 -0.000 0.000 0.183 79 N C 1.865 177.320 175.510 -0.092 0.000 1.016 79 N CA 0.890 53.902 53.050 -0.063 0.000 0.866 79 N CB -0.144 38.307 38.487 -0.060 0.000 0.980 79 N HN 0.216 nan 8.380 nan 0.000 0.430 80 L N -0.103 121.016 121.223 -0.173 0.000 2.056 80 L HA -0.157 4.183 4.340 -0.000 0.000 0.207 80 L C 2.371 179.204 176.870 -0.062 0.000 1.078 80 L CA 1.040 55.785 54.840 -0.158 0.000 0.749 80 L CB -0.343 41.566 42.059 -0.251 0.000 0.901 80 L HN 0.170 nan 8.230 nan 0.000 0.433 81 Q N 0.307 120.092 119.800 -0.026 0.000 2.079 81 Q HA -0.129 4.211 4.340 -0.000 0.000 0.200 81 Q C 2.205 178.219 176.000 0.023 0.000 0.974 81 Q CA 1.874 57.685 55.803 0.013 0.000 0.840 81 Q CB -0.232 28.527 28.738 0.035 0.000 0.898 81 Q HN 0.412 nan 8.270 nan 0.000 0.430 82 A N 0.343 123.173 122.820 0.017 0.000 1.908 82 A HA -0.110 4.210 4.320 -0.000 0.000 0.218 82 A C 2.288 179.897 177.584 0.040 0.000 1.181 82 A CA 2.024 54.079 52.037 0.029 0.000 0.627 82 A CB -1.206 17.807 19.000 0.021 0.000 0.818 82 A HN 0.519 nan 8.150 nan 0.000 0.445 83 A N -0.749 122.087 122.820 0.026 0.000 1.930 83 A HA 0.039 4.359 4.320 -0.000 0.000 0.217 83 A C 2.233 179.870 177.584 0.089 0.000 1.175 83 A CA 1.703 53.767 52.037 0.045 0.000 0.627 83 A CB -0.844 18.162 19.000 0.009 0.000 0.815 83 A HN 0.375 nan 8.150 nan 0.000 0.443 84 V N 0.669 120.617 119.914 0.058 0.000 2.307 84 V HA -0.240 3.880 4.120 -0.000 0.000 0.245 84 V C 2.194 178.402 176.094 0.191 0.000 1.045 84 V CA 2.272 64.627 62.300 0.091 0.000 1.024 84 V CB -0.825 31.012 31.823 0.024 0.000 0.651 84 V HN 0.497 nan 8.190 nan 0.000 0.449 85 D N 0.227 120.701 120.400 0.124 0.000 2.116 85 D HA -0.171 4.468 4.640 -0.000 0.000 0.193 85 D C 2.137 178.510 176.300 0.121 0.000 0.998 85 D CA 1.388 55.457 54.000 0.114 0.000 0.836 85 D CB -0.328 40.515 40.800 0.072 0.000 0.951 85 D HN 0.337 nan 8.370 nan 0.000 0.449 86 L N -0.817 120.477 121.223 0.118 0.000 2.046 86 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 86 L C 2.436 179.378 176.870 0.120 0.000 1.077 86 L CA 0.854 55.751 54.840 0.094 0.000 0.747 86 L CB -0.392 41.716 42.059 0.082 0.000 0.896 86 L HN 0.176 nan 8.230 nan 0.000 0.432 87 W N 1.564 122.864 121.300 0.001 0.000 2.338 87 W HA -0.216 4.443 4.660 -0.000 0.000 0.304 87 W C 2.398 178.918 176.519 0.003 0.000 1.212 87 W CA 1.804 59.150 57.345 0.001 0.000 1.264 87 W CB -0.008 29.453 29.460 0.001 0.000 1.142 87 W HN 0.105 nan 8.180 nan 0.000 0.512 88 E N -0.457 119.887 120.200 0.240 0.000 2.077 88 E HA -0.235 4.115 4.350 -0.000 0.000 0.193 88 E C 2.070 178.600 176.600 -0.117 0.000 0.989 88 E CA 1.843 58.274 56.400 0.051 0.000 0.800 88 E CB -0.571 29.237 29.700 0.181 0.000 0.746 88 E HN 0.199 nan 8.360 nan 0.000 0.452 89 V N 1.799 121.677 119.914 -0.059 0.000 2.453 89 V HA -0.175 3.945 4.120 -0.000 0.000 0.247 89 V C 2.127 178.143 176.094 -0.131 0.000 1.048 89 V CA 1.423 63.678 62.300 -0.074 0.000 1.049 89 V CB -0.353 31.452 31.823 -0.030 0.000 0.672 89 V HN 0.180 nan 8.190 nan 0.000 0.457 90 E N 0.714 120.811 120.200 -0.171 0.000 2.153 90 E HA -0.177 4.173 4.350 -0.000 0.000 0.194 90 E C 1.567 177.997 176.600 -0.283 0.000 0.988 90 E CA 1.193 57.475 56.400 -0.196 0.000 0.811 90 E CB -0.340 29.247 29.700 -0.187 0.000 0.746 90 E HN 0.663 nan 8.360 nan 0.000 0.466 91 N N 0.872 119.302 118.700 -0.450 0.000 2.336 91 N HA -0.042 4.698 4.740 -0.000 0.000 0.189 91 N C 0.118 175.456 175.510 -0.288 0.000 1.113 91 N CA -0.022 52.742 53.050 -0.476 0.000 0.858 91 N CB 0.199 38.141 38.487 -0.908 0.000 0.970 91 N HN -0.048 nan 8.380 nan 0.000 0.471 92 N N 1.450 120.028 118.700 -0.205 0.000 2.521 92 N HA 0.044 4.784 4.740 -0.000 0.000 0.236 92 N C 0.689 176.141 175.510 -0.096 0.000 1.067 92 N CA -0.114 52.862 53.050 -0.124 0.000 0.939 92 N CB 0.727 39.160 38.487 -0.089 0.000 1.201 92 N HN 0.016 nan 8.380 nan 0.000 0.511 93 M N 4.113 123.662 119.600 -0.084 0.000 2.149 93 M HA -0.081 4.398 4.480 -0.000 0.000 0.261 93 M C 1.987 178.258 176.300 -0.048 0.000 1.064 93 M CA 1.590 56.852 55.300 -0.064 0.000 1.102 93 M CB -0.259 32.309 32.600 -0.054 0.000 1.369 93 M HN 0.576 nan 8.290 nan 0.000 0.408 94 R N -1.218 119.257 120.500 -0.041 0.000 2.091 94 R HA -0.144 4.196 4.340 -0.000 0.000 0.238 94 R C 1.723 178.004 176.300 -0.032 0.000 1.136 94 R CA 2.188 58.269 56.100 -0.031 0.000 0.959 94 R CB -0.559 29.726 30.300 -0.026 0.000 0.856 94 R HN 0.425 nan 8.270 nan 0.000 0.437 95 T N 0.964 115.495 114.554 -0.037 0.000 2.821 95 T HA -0.098 4.252 4.350 -0.000 0.000 0.267 95 T C 1.703 176.381 174.700 -0.037 0.000 1.046 95 T CA 0.920 62.999 62.100 -0.035 0.000 1.139 95 T CB -0.092 68.753 68.868 -0.039 0.000 0.871 95 T HN 0.251 nan 8.240 nan 0.000 0.454 96 Q N 1.234 121.007 119.800 -0.045 0.000 2.084 96 Q HA -0.074 4.266 4.340 -0.000 0.000 0.202 96 Q C 2.289 178.269 176.000 -0.032 0.000 0.978 96 Q CA 1.373 57.151 55.803 -0.043 0.000 0.844 96 Q CB -0.378 28.328 28.738 -0.054 0.000 0.898 96 Q HN 0.657 nan 8.270 nan 0.000 0.426 97 E N 0.564 120.746 120.200 -0.030 0.000 2.118 97 E HA -0.213 4.137 4.350 -0.000 0.000 0.195 97 E C 1.946 178.534 176.600 -0.020 0.000 0.992 97 E CA 0.952 57.338 56.400 -0.023 0.000 0.804 97 E CB -0.020 29.667 29.700 -0.022 0.000 0.741 97 E HN 0.427 nan 8.360 nan 0.000 0.458 98 E N 0.713 120.900 120.200 -0.021 0.000 2.072 98 E HA -0.159 4.191 4.350 -0.000 0.000 0.191 98 E C 2.022 178.611 176.600 -0.018 0.000 0.985 98 E CA 0.590 56.979 56.400 -0.018 0.000 0.801 98 E CB 0.052 29.741 29.700 -0.019 0.000 0.750 98 E HN 0.193 nan 8.360 nan 0.000 0.452 99 L N -0.194 121.017 121.223 -0.020 0.000 2.275 99 L HA -0.034 4.306 4.340 -0.000 0.000 0.215 99 L C 2.400 179.260 176.870 -0.015 0.000 1.119 99 L CA 0.753 55.582 54.840 -0.018 0.000 0.790 99 L CB -0.303 41.743 42.059 -0.021 0.000 0.919 99 L HN 0.256 nan 8.230 nan 0.000 0.443 100 G N 0.765 109.556 108.800 -0.016 0.000 2.408 100 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.217 100 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.217 100 G C 1.572 176.467 174.900 -0.008 0.000 1.150 100 G CA 0.215 45.308 45.100 -0.012 0.000 0.776 100 G HN 0.359 nan 8.290 nan 0.000 0.542 101 R N 0.230 120.725 120.500 -0.009 0.000 2.388 101 R HA 0.288 4.627 4.340 -0.000 0.000 0.247 101 R C 0.321 176.618 176.300 -0.005 0.000 0.931 101 R CA -0.452 55.645 56.100 -0.005 0.000 1.082 101 R CB -0.635 29.662 30.300 -0.005 0.000 1.135 101 R HN 0.285 nan 8.270 nan 0.000 0.525 102 I N 2.640 123.205 120.570 -0.009 0.000 2.556 102 I HA -0.003 4.167 4.170 -0.000 0.000 0.284 102 I C 0.667 176.781 176.117 -0.004 0.000 1.114 102 I CA 0.166 61.459 61.300 -0.012 0.000 1.418 102 I CB 0.732 38.722 38.000 -0.016 0.000 1.394 102 I HN 0.156 nan 8.210 nan 0.000 0.552 103 E N 5.471 125.669 120.200 -0.003 0.000 2.283 103 E HA 0.185 4.535 4.350 -0.000 0.000 0.278 103 E C -0.313 176.295 176.600 0.013 0.000 1.027 103 E CA -0.623 55.787 56.400 0.016 0.000 0.843 103 E CB 1.139 30.860 29.700 0.036 0.000 1.062 103 E HN 0.653 nan 8.360 nan 0.000 0.401 104 T N 0.411 114.983 114.554 0.030 0.000 2.899 104 T HA 0.051 4.401 4.350 -0.000 0.000 0.284 104 T C 1.112 175.850 174.700 0.063 0.000 1.004 104 T CA -0.704 61.413 62.100 0.030 0.000 1.043 104 T CB 1.518 70.402 68.868 0.027 0.000 1.013 104 T HN 0.314 nan 8.240 nan 0.000 0.518 105 V N 1.961 121.907 119.914 0.054 0.000 2.982 105 V HA -0.041 4.079 4.120 -0.000 0.000 0.265 105 V C 2.339 178.504 176.094 0.119 0.000 1.122 105 V CA 2.238 64.596 62.300 0.096 0.000 1.143 105 V CB -1.524 30.335 31.823 0.060 0.000 0.726 105 V HN 1.053 nan 8.190 nan 0.000 0.507 106 A N -0.189 122.679 122.820 0.080 0.000 1.832 106 A HA -0.110 4.209 4.320 -0.000 0.000 0.214 106 A C 1.931 179.553 177.584 0.063 0.000 1.242 106 A CA 1.304 53.376 52.037 0.059 0.000 0.603 106 A CB -0.683 18.339 19.000 0.037 0.000 0.902 106 A HN 0.498 nan 8.150 nan 0.000 0.455 107 E N -1.082 119.157 120.200 0.065 0.000 2.187 107 E HA -0.221 4.129 4.350 -0.000 0.000 0.199 107 E C 1.614 178.261 176.600 0.078 0.000 1.004 107 E CA 1.636 58.071 56.400 0.058 0.000 0.813 107 E CB -0.459 29.277 29.700 0.060 0.000 0.736 107 E HN 0.737 nan 8.360 nan 0.000 0.468 108 Y N 0.334 120.634 120.300 -0.000 0.000 2.117 108 Y HA -0.122 4.428 4.550 -0.000 0.000 0.277 108 Y C 2.493 178.393 175.900 0.000 0.000 1.104 108 Y CA 1.812 59.912 58.100 -0.000 0.000 1.089 108 Y CB -0.914 37.546 38.460 0.000 0.000 0.999 108 Y HN 0.077 nan 8.280 nan 0.000 0.480 109 L N 0.410 121.630 121.223 -0.005 0.000 2.211 109 L HA -0.187 4.152 4.340 -0.000 0.000 0.216 109 L C 2.504 179.291 176.870 -0.139 0.000 1.092 109 L CA 2.890 57.678 54.840 -0.087 0.000 0.767 109 L CB -2.455 39.629 42.059 0.041 0.000 0.894 109 L HN 0.602 nan 8.230 nan 0.000 0.437 110 A N -0.409 122.351 122.820 -0.100 0.000 1.831 110 A HA 0.361 4.681 4.320 -0.000 0.000 0.213 110 A C 2.096 179.608 177.584 -0.120 0.000 1.223 110 A CA 1.910 53.899 52.037 -0.080 0.000 0.604 110 A CB -0.786 18.190 19.000 -0.039 0.000 0.878 110 A HN 1.181 nan 8.150 nan 0.000 0.450 111 R N 0.000 120.420 120.500 -0.134 0.000 2.786 111 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 111 R CA 0.000 56.019 56.100 -0.135 0.000 0.921 111 R CB 0.000 30.249 30.300 -0.085 0.000 0.687 111 R HN 0.000 nan 8.270 nan 0.000 0.535