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_A DATA FIRST_RESID 14 DATA SEQUENCE KPTTPGDILL YEYLEPLDLK INELAELLHV HRNSVSALIN NNRKLTTEMA DATA SEQUENCE FRLAKVFDTT VDFWLNLQAA VDLWEVENNM RTQEELGRIE TVAEYLARRE DATA SEQUENCE ER 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 0.000 176.408 176.600 -0.320 0.000 0.988 14 K CA 0.000 55.988 56.287 -0.498 0.000 0.838 14 K CB 0.000 32.250 32.500 -0.417 0.000 1.064 15 P HA 0.252 nan 4.420 nan 0.000 0.281 15 P C -0.646 176.548 177.300 -0.177 0.000 1.264 15 P CA -0.431 62.567 63.100 -0.170 0.000 0.824 15 P CB 1.111 32.755 31.700 -0.094 0.000 1.092 16 T N -1.487 113.004 114.554 -0.106 0.000 2.834 16 T HA 0.281 4.631 4.350 -0.000 0.000 0.298 16 T C 0.737 175.399 174.700 -0.062 0.000 0.966 16 T CA -0.520 61.538 62.100 -0.070 0.000 1.141 16 T CB -0.417 68.433 68.868 -0.029 0.000 0.905 16 T HN 0.636 nan 8.240 nan 0.000 0.535 17 T N 1.542 116.066 114.554 -0.050 0.000 2.802 17 T HA 0.245 4.595 4.350 -0.000 0.000 0.305 17 T C -1.737 172.975 174.700 0.021 0.000 1.053 17 T CA -1.529 60.557 62.100 -0.025 0.000 1.058 17 T CB 0.265 69.119 68.868 -0.024 0.000 0.988 17 T HN 0.300 nan 8.240 nan 0.000 0.539 18 P HA 0.070 nan 4.420 nan 0.000 0.220 18 P C 1.781 179.191 177.300 0.183 0.000 1.148 18 P CA 1.038 64.237 63.100 0.165 0.000 0.803 18 P CB -0.385 31.441 31.700 0.211 0.000 0.782 19 G N 0.024 108.873 108.800 0.081 0.000 2.418 19 G HA2 -0.239 3.720 3.960 -0.000 0.000 0.217 19 G HA3 -0.239 3.720 3.960 -0.000 0.000 0.217 19 G C 1.242 176.139 174.900 -0.005 0.000 1.158 19 G CA 0.860 45.978 45.100 0.031 0.000 0.771 19 G HN 0.173 nan 8.290 nan 0.000 0.545 20 D N 0.666 121.070 120.400 0.005 0.000 2.117 20 D HA -0.078 4.562 4.640 -0.000 0.000 0.198 20 D C 2.581 178.925 176.300 0.073 0.000 0.982 20 D CA 0.347 54.346 54.000 -0.001 0.000 0.828 20 D CB -0.097 40.783 40.800 0.134 0.000 0.967 20 D HN 0.180 nan 8.370 nan 0.000 0.464 21 I N 0.792 121.440 120.570 0.130 0.000 2.226 21 I HA -0.199 3.971 4.170 -0.000 0.000 0.245 21 I C 2.447 178.745 176.117 0.302 0.000 1.100 21 I CA 0.627 62.040 61.300 0.189 0.000 1.374 21 I CB -0.928 37.158 38.000 0.143 0.000 1.057 21 I HN 0.059 nan 8.210 nan 0.000 0.413 22 L N 0.557 121.974 121.223 0.323 0.000 2.017 22 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 22 L C 2.337 179.284 176.870 0.128 0.000 1.073 22 L CA 1.707 56.715 54.840 0.281 0.000 0.745 22 L CB -0.793 41.349 42.059 0.138 0.000 0.894 22 L HN 0.126 nan 8.230 nan 0.000 0.432 23 L N -1.435 119.766 121.223 -0.036 0.000 2.007 23 L HA -0.174 4.166 4.340 -0.000 0.000 0.205 23 L C 2.189 178.970 176.870 -0.148 0.000 1.073 23 L CA 1.824 56.551 54.840 -0.188 0.000 0.744 23 L CB -0.895 40.874 42.059 -0.482 0.000 0.898 23 L HN 0.312 nan 8.230 nan 0.000 0.435 24 Y N -0.394 119.940 120.300 0.056 0.000 2.516 24 Y HA 0.061 4.611 4.550 -0.000 0.000 0.291 24 Y C 2.188 178.080 175.900 -0.013 0.000 1.131 24 Y CA 0.637 58.749 58.100 0.019 0.000 1.281 24 Y CB -0.243 38.220 38.460 0.005 0.000 1.013 24 Y HN 0.374 nan 8.280 nan 0.000 0.554 25 E N -2.849 117.412 120.200 0.101 0.000 2.539 25 E HA 0.091 4.441 4.350 -0.000 0.000 0.215 25 E C 0.274 176.673 176.600 -0.335 0.000 0.965 25 E CA 0.175 56.516 56.400 -0.097 0.000 1.019 25 E CB 0.360 29.980 29.700 -0.133 0.000 1.059 25 E HN 0.439 nan 8.360 nan 0.000 0.496 26 Y N -0.852 119.426 120.300 -0.037 0.000 2.912 26 Y HA 0.155 4.704 4.550 -0.000 0.000 0.250 26 Y C 1.841 177.744 175.900 0.004 0.000 1.073 26 Y CA -0.136 57.900 58.100 -0.107 0.000 1.275 26 Y CB 0.380 38.577 38.460 -0.438 0.000 1.470 26 Y HN -0.128 nan 8.280 nan 0.000 0.447 27 L N 0.271 121.606 121.223 0.186 0.000 2.027 27 L HA -0.168 4.172 4.340 -0.000 0.000 0.206 27 L C 1.831 178.765 176.870 0.107 0.000 1.074 27 L CA 1.799 56.731 54.840 0.152 0.000 0.745 27 L CB -0.393 41.729 42.059 0.104 0.000 0.898 27 L HN 0.328 nan 8.230 nan 0.000 0.433 28 E N -0.252 120.000 120.200 0.087 0.000 2.158 28 E HA -0.124 4.226 4.350 -0.000 0.000 0.191 28 E C -0.605 176.035 176.600 0.066 0.000 0.982 28 E CA 0.740 57.189 56.400 0.082 0.000 0.823 28 E CB -0.505 29.262 29.700 0.113 0.000 0.766 28 E HN 0.511 nan 8.360 nan 0.000 0.468 29 P HA -0.058 nan 4.420 nan 0.000 0.227 29 P C 1.004 178.328 177.300 0.041 0.000 1.161 29 P CA 0.918 64.034 63.100 0.026 0.000 0.788 29 P CB 0.114 31.803 31.700 -0.018 0.000 0.822 30 L N -1.283 119.983 121.223 0.072 0.000 2.667 30 L HA 0.502 4.842 4.340 -0.000 0.000 0.232 30 L C 1.092 178.014 176.870 0.087 0.000 1.138 30 L CA 0.924 55.818 54.840 0.091 0.000 0.921 30 L CB -1.751 40.398 42.059 0.149 0.000 1.180 30 L HN 0.217 nan 8.230 nan 0.000 0.487 31 D N -0.104 120.341 120.400 0.075 0.000 2.802 31 D HA -0.039 4.601 4.640 -0.000 0.000 0.229 31 D C -0.138 176.205 176.300 0.071 0.000 1.203 31 D CA 1.230 55.269 54.000 0.065 0.000 0.712 31 D CB -1.730 39.099 40.800 0.048 0.000 0.973 31 D HN 1.246 nan 8.370 nan 0.000 0.407 32 L N -0.282 120.996 121.223 0.092 0.000 2.333 32 L HA 0.574 4.914 4.340 -0.000 0.000 0.280 32 L C 0.308 177.224 176.870 0.077 0.000 1.004 32 L CA -1.003 53.894 54.840 0.095 0.000 0.820 32 L CB 1.649 43.799 42.059 0.151 0.000 1.247 32 L HN 0.332 nan 8.230 nan 0.000 0.416 33 K N 4.082 124.513 120.400 0.052 0.000 2.219 33 K HA 0.207 4.527 4.320 -0.000 0.000 0.258 33 K C 1.062 177.683 176.600 0.035 0.000 1.008 33 K CA -0.709 55.601 56.287 0.037 0.000 0.928 33 K CB 0.818 33.331 32.500 0.023 0.000 0.983 33 K HN 0.532 nan 8.250 nan 0.000 0.484 34 I N 1.948 122.533 120.570 0.025 0.000 2.127 34 I HA -0.302 3.867 4.170 -0.000 0.000 0.241 34 I C 1.556 177.676 176.117 0.006 0.000 1.075 34 I CA 1.599 62.910 61.300 0.018 0.000 1.334 34 I CB -1.129 36.879 38.000 0.012 0.000 1.040 34 I HN 0.597 nan 8.210 nan 0.000 0.405 35 N N 0.919 119.618 118.700 -0.003 0.000 2.166 35 N HA -0.186 4.553 4.740 -0.000 0.000 0.186 35 N C 1.770 177.268 175.510 -0.020 0.000 1.019 35 N CA 1.123 54.160 53.050 -0.021 0.000 0.856 35 N CB -0.305 38.168 38.487 -0.023 0.000 0.993 35 N HN 0.497 nan 8.380 nan 0.000 0.426 36 E N 0.150 120.347 120.200 -0.005 0.000 2.047 36 E HA -0.130 4.220 4.350 -0.000 0.000 0.191 36 E C 1.848 178.438 176.600 -0.016 0.000 0.987 36 E CA 0.564 56.961 56.400 -0.007 0.000 0.799 36 E CB -0.147 29.558 29.700 0.009 0.000 0.752 36 E HN 0.136 nan 8.360 nan 0.000 0.449 37 L N 1.058 122.280 121.223 -0.001 0.000 2.046 37 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 37 L C 2.194 179.040 176.870 -0.041 0.000 1.077 37 L CA 1.953 56.782 54.840 -0.019 0.000 0.747 37 L CB -0.619 41.462 42.059 0.038 0.000 0.896 37 L HN 0.038 nan 8.230 nan 0.000 0.432 38 A N -0.484 122.320 122.820 -0.027 0.000 1.883 38 A HA -0.258 4.062 4.320 -0.000 0.000 0.217 38 A C 2.135 179.704 177.584 -0.024 0.000 1.186 38 A CA 2.050 54.068 52.037 -0.032 0.000 0.624 38 A CB -0.711 18.263 19.000 -0.043 0.000 0.822 38 A HN 0.656 nan 8.150 nan 0.000 0.444 39 E N -0.302 119.883 120.200 -0.025 0.000 2.204 39 E HA -0.090 4.260 4.350 -0.000 0.000 0.194 39 E C 1.931 178.522 176.600 -0.015 0.000 0.989 39 E CA 0.836 57.230 56.400 -0.010 0.000 0.824 39 E CB -0.256 29.429 29.700 -0.025 0.000 0.756 39 E HN 0.641 nan 8.360 nan 0.000 0.477 40 L N 0.447 121.642 121.223 -0.047 0.000 2.044 40 L HA -0.136 4.204 4.340 -0.000 0.000 0.205 40 L C 2.354 179.186 176.870 -0.064 0.000 1.075 40 L CA 0.875 55.667 54.840 -0.079 0.000 0.747 40 L CB -0.255 41.720 42.059 -0.139 0.000 0.903 40 L HN 0.143 nan 8.230 nan 0.000 0.435 41 L N -1.417 119.768 121.223 -0.064 0.000 2.376 41 L HA -0.133 4.207 4.340 -0.000 0.000 0.219 41 L C 0.918 177.820 176.870 0.054 0.000 1.133 41 L CA 0.498 55.311 54.840 -0.046 0.000 0.816 41 L CB -0.616 41.398 42.059 -0.076 0.000 0.933 41 L HN 0.426 nan 8.230 nan 0.000 0.449 42 H N -0.207 118.823 119.070 -0.066 0.000 2.826 42 H HA -0.133 4.423 4.556 -0.000 0.000 0.306 42 H C -0.725 174.582 175.328 -0.036 0.000 1.235 42 H CA 0.046 56.064 56.048 -0.050 0.000 1.150 42 H CB -0.910 28.826 29.762 -0.043 0.000 1.409 42 H HN 0.202 nan 8.280 nan 0.000 0.420 43 V N -2.052 117.826 119.914 -0.061 0.000 3.126 43 V HA 0.495 4.615 4.120 -0.000 0.000 0.314 43 V C 0.669 176.747 176.094 -0.027 0.000 1.138 43 V CA -1.005 61.243 62.300 -0.087 0.000 1.034 43 V CB 1.766 33.556 31.823 -0.053 0.000 1.075 43 V HN 0.342 nan 8.190 nan 0.000 0.442 44 H N 1.341 120.367 119.070 -0.074 0.000 2.707 44 H HA 0.270 4.826 4.556 -0.000 0.000 0.359 44 H C 1.349 176.657 175.328 -0.034 0.000 1.113 44 H CA 0.997 57.017 56.048 -0.046 0.000 1.422 44 H CB 1.275 31.011 29.762 -0.045 0.000 1.443 44 H HN 0.908 nan 8.280 nan 0.000 0.591 45 R N 3.181 123.623 120.500 -0.097 0.000 2.117 45 R HA -0.191 4.149 4.340 -0.000 0.000 0.243 45 R C 0.951 177.367 176.300 0.194 0.000 1.143 45 R CA 1.817 57.940 56.100 0.038 0.000 0.968 45 R CB 0.064 30.338 30.300 -0.043 0.000 0.863 45 R HN 0.582 nan 8.270 nan 0.000 0.444 46 N N 0.187 119.168 118.700 0.467 0.000 2.223 46 N HA -0.092 4.648 4.740 -0.000 0.000 0.185 46 N C 1.655 177.200 175.510 0.059 0.000 1.016 46 N CA 1.527 54.668 53.050 0.152 0.000 0.863 46 N CB -0.222 38.232 38.487 -0.054 0.000 0.983 46 N HN 0.161 nan 8.380 nan 0.000 0.429 47 S N -0.013 115.730 115.700 0.070 0.000 2.368 47 S HA -0.035 4.435 4.470 -0.000 0.000 0.224 47 S C 2.182 176.786 174.600 0.006 0.000 1.029 47 S CA 0.695 58.904 58.200 0.016 0.000 0.988 47 S CB -0.208 62.997 63.200 0.008 0.000 0.838 47 S HN 0.089 nan 8.310 nan 0.000 0.462 48 V N 1.340 121.263 119.914 0.015 0.000 2.343 48 V HA -0.148 3.972 4.120 -0.000 0.000 0.247 48 V C 2.573 178.667 176.094 -0.001 0.000 1.051 48 V CA 1.968 64.266 62.300 -0.004 0.000 1.036 48 V CB -0.886 30.937 31.823 -0.000 0.000 0.654 48 V HN 0.554 nan 8.190 nan 0.000 0.451 49 S N -0.074 115.634 115.700 0.013 0.000 2.382 49 S HA -0.167 4.303 4.470 -0.000 0.000 0.228 49 S C 2.087 176.687 174.600 -0.001 0.000 1.027 49 S CA 1.581 59.786 58.200 0.008 0.000 0.991 49 S CB -0.299 62.913 63.200 0.020 0.000 0.823 49 S HN 0.612 nan 8.310 nan 0.000 0.469 50 A N 1.061 123.881 122.820 -0.001 0.000 1.969 50 A HA 0.086 4.406 4.320 -0.000 0.000 0.218 50 A C 2.096 179.676 177.584 -0.006 0.000 1.169 50 A CA 1.415 53.449 52.037 -0.005 0.000 0.635 50 A CB -0.712 18.282 19.000 -0.010 0.000 0.810 50 A HN 0.566 nan 8.150 nan 0.000 0.445 51 L N 0.136 121.353 121.223 -0.010 0.000 2.027 51 L HA -0.063 4.277 4.340 -0.000 0.000 0.206 51 L C 2.181 179.045 176.870 -0.010 0.000 1.074 51 L CA 1.736 56.569 54.840 -0.012 0.000 0.745 51 L CB -0.500 41.542 42.059 -0.028 0.000 0.898 51 L HN 0.414 nan 8.230 nan 0.000 0.433 52 I N -0.016 120.543 120.570 -0.018 0.000 2.264 52 I HA -0.324 3.846 4.170 -0.000 0.000 0.248 52 I C 1.296 177.396 176.117 -0.029 0.000 1.111 52 I CA 1.843 63.124 61.300 -0.031 0.000 1.382 52 I CB -0.459 37.514 38.000 -0.045 0.000 1.060 52 I HN 0.438 nan 8.210 nan 0.000 0.418 53 N N 0.589 119.279 118.700 -0.017 0.000 2.336 53 N HA -0.032 4.707 4.740 -0.000 0.000 0.189 53 N C 0.221 175.730 175.510 -0.002 0.000 1.113 53 N CA -0.020 53.025 53.050 -0.010 0.000 0.858 53 N CB 0.154 38.638 38.487 -0.004 0.000 0.970 53 N HN 0.198 nan 8.380 nan 0.000 0.471 54 N N 0.491 119.191 118.700 -0.001 0.000 2.754 54 N HA -0.188 4.551 4.740 -0.000 0.000 0.248 54 N C -0.546 174.972 175.510 0.014 0.000 1.093 54 N CA 0.390 53.445 53.050 0.008 0.000 0.699 54 N CB -1.448 37.042 38.487 0.005 0.000 1.016 54 N HN 0.331 nan 8.380 nan 0.000 0.552 55 N N -0.330 118.375 118.700 0.009 0.000 2.299 55 N HA 0.049 4.789 4.740 -0.000 0.000 0.187 55 N C 0.099 175.613 175.510 0.007 0.000 1.099 55 N CA 0.198 53.254 53.050 0.009 0.000 0.867 55 N CB 0.391 38.880 38.487 0.003 0.000 0.974 55 N HN 0.389 nan 8.380 nan 0.000 0.477 56 R N 1.796 122.300 120.500 0.007 0.000 2.538 56 R HA 0.141 4.481 4.340 -0.000 0.000 0.292 56 R C -0.737 175.570 176.300 0.012 0.000 1.008 56 R CA -0.559 55.544 56.100 0.005 0.000 0.896 56 R CB 1.751 32.049 30.300 -0.004 0.000 1.187 56 R HN -0.019 nan 8.270 nan 0.000 0.440 57 K N 3.280 123.691 120.400 0.018 0.000 2.319 57 K HA 0.080 4.400 4.320 -0.000 0.000 0.265 57 K C -0.249 176.366 176.600 0.025 0.000 1.000 57 K CA -0.555 55.748 56.287 0.027 0.000 0.943 57 K CB 0.732 33.252 32.500 0.032 0.000 0.950 57 K HN 0.359 nan 8.250 nan 0.000 0.485 58 L N 3.354 124.599 121.223 0.037 0.000 2.433 58 L HA 0.058 4.398 4.340 -0.000 0.000 0.275 58 L C -0.053 176.846 176.870 0.048 0.000 1.128 58 L CA 0.456 55.319 54.840 0.039 0.000 0.875 58 L CB 0.405 42.506 42.059 0.071 0.000 1.171 58 L HN 0.925 nan 8.230 nan 0.000 0.463 59 T N 0.274 114.849 114.554 0.034 0.000 2.816 59 T HA 0.208 4.558 4.350 -0.000 0.000 0.282 59 T C 1.253 175.999 174.700 0.077 0.000 0.993 59 T CA -0.007 62.118 62.100 0.042 0.000 0.994 59 T CB 0.956 69.834 68.868 0.017 0.000 1.025 59 T HN 0.655 nan 8.240 nan 0.000 0.529 60 T N 0.180 114.787 114.554 0.089 0.000 2.708 60 T HA -0.115 4.235 4.350 -0.000 0.000 0.266 60 T C 1.737 176.561 174.700 0.208 0.000 1.037 60 T CA 1.698 63.898 62.100 0.166 0.000 1.146 60 T CB -0.438 68.509 68.868 0.132 0.000 0.865 60 T HN 0.839 nan 8.240 nan 0.000 0.435 61 E N 0.379 120.608 120.200 0.049 0.000 2.051 61 E HA -0.188 4.161 4.350 -0.000 0.000 0.192 61 E C 2.184 178.829 176.600 0.074 0.000 0.991 61 E CA 1.188 57.580 56.400 -0.014 0.000 0.799 61 E CB -0.175 29.479 29.700 -0.078 0.000 0.748 61 E HN 0.296 nan 8.360 nan 0.000 0.449 62 M N 0.754 120.377 119.600 0.039 0.000 2.159 62 M HA -0.091 4.389 4.480 -0.000 0.000 0.263 62 M C 1.940 178.236 176.300 -0.006 0.000 1.063 62 M CA 1.846 57.143 55.300 -0.005 0.000 1.110 62 M CB -0.309 32.269 32.600 -0.037 0.000 1.374 62 M HN 0.171 nan 8.290 nan 0.000 0.411 63 A N -0.675 122.198 122.820 0.089 0.000 1.933 63 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 63 A C 1.969 179.641 177.584 0.147 0.000 1.175 63 A CA 1.645 53.751 52.037 0.114 0.000 0.628 63 A CB -1.216 17.922 19.000 0.230 0.000 0.814 63 A HN 0.541 nan 8.150 nan 0.000 0.444 64 F N -0.007 119.955 119.950 0.019 0.000 2.134 64 F HA -0.115 4.412 4.527 -0.000 0.000 0.299 64 F C 2.561 178.354 175.800 -0.013 0.000 1.097 64 F CA 1.714 59.730 58.000 0.027 0.000 1.264 64 F CB -0.310 38.701 39.000 0.018 0.000 1.001 64 F HN 0.127 nan 8.300 nan 0.000 0.479 65 R N -0.092 120.490 120.500 0.136 0.000 2.075 65 R HA -0.122 4.218 4.340 -0.000 0.000 0.232 65 R C 2.211 178.457 176.300 -0.090 0.000 1.126 65 R CA 1.363 57.470 56.100 0.012 0.000 0.963 65 R CB -0.694 29.589 30.300 -0.027 0.000 0.858 65 R HN 0.297 nan 8.270 nan 0.000 0.435 66 L N 0.172 121.283 121.223 -0.187 0.000 2.046 66 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 66 L C 2.708 179.565 176.870 -0.022 0.000 1.077 66 L CA 1.171 55.816 54.840 -0.326 0.000 0.747 66 L CB -0.624 40.818 42.059 -1.029 0.000 0.896 66 L HN 0.256 nan 8.230 nan 0.000 0.432 67 A N 0.376 123.251 122.820 0.091 0.000 1.908 67 A HA -0.293 4.027 4.320 -0.000 0.000 0.218 67 A C 2.309 179.954 177.584 0.101 0.000 1.181 67 A CA 2.291 54.464 52.037 0.227 0.000 0.627 67 A CB -0.448 18.621 19.000 0.115 0.000 0.818 67 A HN 0.272 nan 8.150 nan 0.000 0.445 68 K N -0.249 120.167 120.400 0.027 0.000 2.025 68 K HA -0.046 4.274 4.320 -0.000 0.000 0.207 68 K C 1.684 178.240 176.600 -0.073 0.000 1.049 68 K CA 1.903 58.185 56.287 -0.009 0.000 0.933 68 K CB -0.750 31.750 32.500 0.000 0.000 0.714 68 K HN 0.163 nan 8.250 nan 0.000 0.438 69 V N 0.236 120.039 119.914 -0.184 0.000 2.407 69 V HA -0.147 3.972 4.120 -0.000 0.000 0.248 69 V C 1.466 177.278 176.094 -0.471 0.000 1.055 69 V CA 1.659 63.716 62.300 -0.405 0.000 1.049 69 V CB -0.512 30.900 31.823 -0.686 0.000 0.662 69 V HN 0.212 nan 8.190 nan 0.000 0.455 70 F N -0.730 119.208 119.950 -0.020 0.000 2.664 70 F HA 0.338 4.865 4.527 -0.000 0.000 0.303 70 F C 0.841 176.655 175.800 0.023 0.000 1.092 70 F CA -0.323 57.673 58.000 -0.007 0.000 1.305 70 F CB -0.323 38.597 39.000 -0.134 0.000 1.054 70 F HN 0.160 nan 8.300 nan 0.000 0.565 71 D N 1.526 122.007 120.400 0.135 0.000 2.746 71 D HA -0.183 4.457 4.640 -0.000 0.000 0.241 71 D C 0.151 176.486 176.300 0.057 0.000 1.140 71 D CA 1.166 55.214 54.000 0.080 0.000 0.707 71 D CB -0.604 40.234 40.800 0.063 0.000 1.034 71 D HN 0.441 nan 8.370 nan 0.000 0.423 72 T N -2.864 111.737 114.554 0.078 0.000 2.724 72 T HA 0.793 5.143 4.350 -0.000 0.000 0.274 72 T C 0.605 175.331 174.700 0.042 0.000 0.984 72 T CA -0.154 61.933 62.100 -0.022 0.000 1.024 72 T CB 1.430 70.203 68.868 -0.160 0.000 1.320 72 T HN 0.231 nan 8.240 nan 0.000 0.555 73 T N -1.159 113.415 114.554 0.034 0.000 2.881 73 T HA 0.463 4.813 4.350 -0.000 0.000 0.278 73 T C 1.400 176.180 174.700 0.133 0.000 0.982 73 T CA -0.535 61.594 62.100 0.049 0.000 0.989 73 T CB 0.820 69.713 68.868 0.041 0.000 1.058 73 T HN 0.399 nan 8.240 nan 0.000 0.529 74 V N 0.774 120.699 119.914 0.017 0.000 2.453 74 V HA -0.071 4.049 4.120 -0.000 0.000 0.247 74 V C 2.297 178.478 176.094 0.146 0.000 1.048 74 V CA 1.632 63.949 62.300 0.029 0.000 1.049 74 V CB -0.770 30.877 31.823 -0.294 0.000 0.672 74 V HN 0.838 nan 8.190 nan 0.000 0.457 75 D N -0.277 120.172 120.400 0.082 0.000 2.219 75 D HA -0.145 4.495 4.640 -0.000 0.000 0.205 75 D C 1.790 178.126 176.300 0.059 0.000 0.970 75 D CA 0.869 54.912 54.000 0.073 0.000 0.851 75 D CB -0.278 40.547 40.800 0.041 0.000 0.943 75 D HN 0.467 nan 8.370 nan 0.000 0.488 76 F N -0.154 119.744 119.950 -0.087 0.000 2.091 76 F HA -0.222 4.305 4.527 -0.000 0.000 0.299 76 F C 1.710 177.332 175.800 -0.296 0.000 1.103 76 F CA 1.587 59.442 58.000 -0.242 0.000 1.228 76 F CB -0.443 38.324 39.000 -0.387 0.000 0.984 76 F HN -0.030 nan 8.300 nan 0.000 0.477 77 W N 0.364 121.662 121.300 -0.003 0.000 2.443 77 W HA 0.018 4.678 4.660 -0.000 0.000 0.296 77 W C 2.318 178.779 176.519 -0.097 0.000 1.202 77 W CA 0.814 58.097 57.345 -0.103 0.000 1.312 77 W CB -0.711 28.789 29.460 0.067 0.000 1.120 77 W HN -0.060 nan 8.180 nan 0.000 0.536 78 L N 0.733 122.061 121.223 0.174 0.000 2.131 78 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 78 L C 1.999 178.886 176.870 0.028 0.000 1.092 78 L CA 0.948 55.852 54.840 0.106 0.000 0.759 78 L CB -0.795 41.328 42.059 0.108 0.000 0.903 78 L HN 0.079 nan 8.230 nan 0.000 0.435 79 N N 0.216 118.895 118.700 -0.035 0.000 2.188 79 N HA -0.124 4.616 4.740 -0.000 0.000 0.184 79 N C 1.944 177.403 175.510 -0.085 0.000 1.018 79 N CA 1.128 54.139 53.050 -0.063 0.000 0.858 79 N CB -0.238 38.191 38.487 -0.096 0.000 0.989 79 N HN 0.322 nan 8.380 nan 0.000 0.426 80 L N 0.582 121.718 121.223 -0.145 0.000 2.056 80 L HA -0.168 4.172 4.340 -0.000 0.000 0.207 80 L C 2.507 179.358 176.870 -0.032 0.000 1.078 80 L CA 1.084 55.848 54.840 -0.127 0.000 0.749 80 L CB -0.365 41.583 42.059 -0.186 0.000 0.901 80 L HN 0.118 nan 8.230 nan 0.000 0.433 81 Q N 0.295 120.102 119.800 0.012 0.000 2.167 81 Q HA -0.121 4.219 4.340 -0.000 0.000 0.202 81 Q C 2.149 178.173 176.000 0.039 0.000 0.970 81 Q CA 1.753 57.579 55.803 0.039 0.000 0.855 81 Q CB -0.176 28.599 28.738 0.063 0.000 0.911 81 Q HN 0.414 nan 8.270 nan 0.000 0.438 82 A N 0.379 123.216 122.820 0.029 0.000 1.902 82 A HA -0.077 4.242 4.320 -0.000 0.000 0.217 82 A C 2.307 179.917 177.584 0.043 0.000 1.181 82 A CA 1.894 53.952 52.037 0.035 0.000 0.623 82 A CB -1.218 17.796 19.000 0.023 0.000 0.818 82 A HN 0.523 nan 8.150 nan 0.000 0.443 83 A N -0.661 122.176 122.820 0.028 0.000 1.933 83 A HA -0.014 4.306 4.320 -0.000 0.000 0.218 83 A C 2.229 179.870 177.584 0.095 0.000 1.175 83 A CA 1.840 53.904 52.037 0.045 0.000 0.628 83 A CB -0.868 18.134 19.000 0.005 0.000 0.814 83 A HN 0.395 nan 8.150 nan 0.000 0.444 84 V N 0.529 120.489 119.914 0.076 0.000 2.358 84 V HA -0.214 3.906 4.120 -0.000 0.000 0.246 84 V C 2.139 178.349 176.094 0.194 0.000 1.047 84 V CA 2.181 64.553 62.300 0.120 0.000 1.035 84 V CB -0.753 31.105 31.823 0.060 0.000 0.658 84 V HN 0.502 nan 8.190 nan 0.000 0.452 85 D N 0.105 120.580 120.400 0.125 0.000 2.117 85 D HA -0.146 4.494 4.640 -0.000 0.000 0.197 85 D C 2.141 178.506 176.300 0.108 0.000 0.987 85 D CA 1.238 55.303 54.000 0.107 0.000 0.829 85 D CB -0.202 40.639 40.800 0.069 0.000 0.961 85 D HN 0.329 nan 8.370 nan 0.000 0.460 86 L N -0.610 120.679 121.223 0.109 0.000 2.046 86 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 86 L C 2.394 179.329 176.870 0.109 0.000 1.077 86 L CA 0.939 55.831 54.840 0.087 0.000 0.747 86 L CB -0.266 41.841 42.059 0.079 0.000 0.896 86 L HN 0.162 nan 8.230 nan 0.000 0.432 87 W N 1.297 122.598 121.300 0.001 0.000 2.335 87 W HA -0.216 4.444 4.660 -0.000 0.000 0.311 87 W C 2.396 178.916 176.519 0.003 0.000 1.213 87 W CA 1.811 59.157 57.345 0.001 0.000 1.274 87 W CB -0.053 29.408 29.460 0.002 0.000 1.148 87 W HN 0.103 nan 8.180 nan 0.000 0.498 88 E N -0.380 119.915 120.200 0.158 0.000 2.118 88 E HA -0.250 4.100 4.350 -0.000 0.000 0.195 88 E C 2.080 178.576 176.600 -0.173 0.000 0.992 88 E CA 1.871 58.248 56.400 -0.038 0.000 0.804 88 E CB -0.584 29.198 29.700 0.136 0.000 0.741 88 E HN 0.212 nan 8.360 nan 0.000 0.458 89 V N 1.336 121.190 119.914 -0.100 0.000 2.379 89 V HA -0.210 3.910 4.120 -0.000 0.000 0.245 89 V C 1.947 177.947 176.094 -0.157 0.000 1.044 89 V CA 1.732 63.972 62.300 -0.099 0.000 1.036 89 V CB -0.375 31.420 31.823 -0.047 0.000 0.664 89 V HN 0.203 nan 8.190 nan 0.000 0.453 90 E N 0.311 120.393 120.200 -0.196 0.000 2.265 90 E HA -0.132 4.218 4.350 -0.000 0.000 0.196 90 E C 1.253 177.667 176.600 -0.309 0.000 0.996 90 E CA 0.849 57.120 56.400 -0.215 0.000 0.832 90 E CB -0.068 29.519 29.700 -0.188 0.000 0.756 90 E HN 0.578 nan 8.360 nan 0.000 0.491 91 N N 0.934 119.340 118.700 -0.491 0.000 2.238 91 N HA -0.012 4.727 4.740 -0.000 0.000 0.222 91 N C -0.350 174.963 175.510 -0.329 0.000 1.133 91 N CA 0.037 52.779 53.050 -0.513 0.000 0.854 91 N CB 0.372 38.265 38.487 -0.991 0.000 1.041 91 N HN 0.011 nan 8.380 nan 0.000 0.510 92 N N 1.714 120.274 118.700 -0.234 0.000 2.546 92 N HA 0.147 4.887 4.740 -0.000 0.000 0.238 92 N C 1.077 176.523 175.510 -0.107 0.000 0.984 92 N CA -0.276 52.687 53.050 -0.145 0.000 0.935 92 N CB 0.810 39.230 38.487 -0.112 0.000 1.122 92 N HN -0.150 nan 8.380 nan 0.000 0.510 93 M N 2.324 121.871 119.600 -0.089 0.000 2.159 93 M HA -0.106 4.374 4.480 -0.000 0.000 0.263 93 M C 1.895 178.165 176.300 -0.050 0.000 1.063 93 M CA 1.092 56.352 55.300 -0.066 0.000 1.110 93 M CB -0.778 31.790 32.600 -0.053 0.000 1.374 93 M HN 0.606 nan 8.290 nan 0.000 0.411 94 R N -0.146 120.327 120.500 -0.045 0.000 2.081 94 R HA -0.129 4.210 4.340 -0.000 0.000 0.235 94 R C 1.854 178.132 176.300 -0.036 0.000 1.131 94 R CA 2.053 58.132 56.100 -0.035 0.000 0.960 94 R CB -0.195 30.088 30.300 -0.030 0.000 0.856 94 R HN 0.306 nan 8.270 nan 0.000 0.436 95 T N 1.240 115.768 114.554 -0.044 0.000 2.777 95 T HA -0.099 4.251 4.350 -0.000 0.000 0.266 95 T C 1.777 176.452 174.700 -0.042 0.000 1.040 95 T CA 0.958 63.033 62.100 -0.042 0.000 1.141 95 T CB -0.104 68.734 68.868 -0.049 0.000 0.868 95 T HN 0.263 nan 8.240 nan 0.000 0.444 96 Q N 0.912 120.681 119.800 -0.051 0.000 2.050 96 Q HA -0.073 4.267 4.340 -0.000 0.000 0.202 96 Q C 2.445 178.424 176.000 -0.035 0.000 0.980 96 Q CA 1.157 56.932 55.803 -0.047 0.000 0.840 96 Q CB -0.374 28.329 28.738 -0.058 0.000 0.898 96 Q HN 0.476 nan 8.270 nan 0.000 0.424 97 E N 0.818 120.999 120.200 -0.032 0.000 2.077 97 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 97 E C 1.891 178.478 176.600 -0.021 0.000 0.989 97 E CA 0.807 57.192 56.400 -0.025 0.000 0.800 97 E CB -0.063 29.623 29.700 -0.023 0.000 0.746 97 E HN 0.488 nan 8.360 nan 0.000 0.452 98 E N 0.509 120.695 120.200 -0.023 0.000 2.058 98 E HA -0.155 4.195 4.350 -0.000 0.000 0.194 98 E C 2.281 178.869 176.600 -0.020 0.000 0.997 98 E CA 0.805 57.193 56.400 -0.021 0.000 0.801 98 E CB -0.077 29.609 29.700 -0.023 0.000 0.746 98 E HN 0.154 nan 8.360 nan 0.000 0.450 99 L N -0.158 121.051 121.223 -0.023 0.000 2.131 99 L HA -0.099 4.241 4.340 -0.000 0.000 0.210 99 L C 2.493 179.353 176.870 -0.016 0.000 1.092 99 L CA 1.044 55.872 54.840 -0.020 0.000 0.759 99 L CB -0.404 41.641 42.059 -0.023 0.000 0.903 99 L HN 0.297 nan 8.230 nan 0.000 0.435 100 G N -0.744 108.046 108.800 -0.017 0.000 2.484 100 G HA2 -0.158 3.801 3.960 -0.000 0.000 0.218 100 G HA3 -0.158 3.801 3.960 -0.000 0.000 0.218 100 G C 1.660 176.555 174.900 -0.009 0.000 1.130 100 G CA 0.063 45.155 45.100 -0.013 0.000 0.784 100 G HN 0.152 nan 8.290 nan 0.000 0.543 101 R N -0.193 120.301 120.500 -0.010 0.000 2.300 101 R HA 0.267 4.606 4.340 -0.000 0.000 0.199 101 R C 0.765 177.062 176.300 -0.005 0.000 0.920 101 R CA -0.405 55.691 56.100 -0.006 0.000 1.046 101 R CB -0.188 30.107 30.300 -0.008 0.000 0.984 101 R HN 0.332 nan 8.270 nan 0.000 0.493 102 I N 2.463 123.028 120.570 -0.009 0.000 2.598 102 I HA -0.073 4.097 4.170 -0.000 0.000 0.284 102 I C 0.888 177.004 176.117 -0.001 0.000 1.140 102 I CA 0.304 61.598 61.300 -0.010 0.000 1.420 102 I CB 0.366 38.357 38.000 -0.015 0.000 1.387 102 I HN 0.003 nan 8.210 nan 0.000 0.553 103 E N 5.794 125.995 120.200 0.003 0.000 2.259 103 E HA 0.172 4.522 4.350 -0.000 0.000 0.281 103 E C -0.136 176.480 176.600 0.026 0.000 1.027 103 E CA -0.699 55.716 56.400 0.025 0.000 0.838 103 E CB 1.009 30.739 29.700 0.050 0.000 1.066 103 E HN 0.664 nan 8.360 nan 0.000 0.401 104 T N 0.544 115.121 114.554 0.038 0.000 2.813 104 T HA 0.015 4.365 4.350 -0.000 0.000 0.297 104 T C 1.067 175.811 174.700 0.074 0.000 1.036 104 T CA -0.559 61.564 62.100 0.038 0.000 1.044 104 T CB 1.462 70.350 68.868 0.032 0.000 0.993 104 T HN 0.342 nan 8.240 nan 0.000 0.535 105 V N 1.608 121.561 119.914 0.066 0.000 2.667 105 V HA 0.043 4.163 4.120 -0.000 0.000 0.252 105 V C 2.728 178.894 176.094 0.119 0.000 1.065 105 V CA 2.151 64.517 62.300 0.111 0.000 1.083 105 V CB -1.349 30.516 31.823 0.071 0.000 0.692 105 V HN 1.076 nan 8.190 nan 0.000 0.468 106 A N -0.518 122.344 122.820 0.071 0.000 1.898 106 A HA -0.223 4.097 4.320 -0.000 0.000 0.216 106 A C 2.053 179.664 177.584 0.045 0.000 1.181 106 A CA 1.913 53.979 52.037 0.048 0.000 0.620 106 A CB -0.474 18.545 19.000 0.031 0.000 0.819 106 A HN 0.659 nan 8.150 nan 0.000 0.442 107 E N -1.634 118.602 120.200 0.059 0.000 2.028 107 E HA -0.191 4.159 4.350 -0.000 0.000 0.191 107 E C 1.938 178.573 176.600 0.059 0.000 0.988 107 E CA 1.412 57.842 56.400 0.050 0.000 0.799 107 E CB -0.368 29.367 29.700 0.058 0.000 0.755 107 E HN 0.726 nan 8.360 nan 0.000 0.447 108 Y N 1.685 121.984 120.300 -0.001 0.000 2.114 108 Y HA -0.255 4.295 4.550 -0.000 0.000 0.282 108 Y C 1.951 177.851 175.900 -0.001 0.000 1.165 108 Y CA 1.552 59.651 58.100 -0.001 0.000 1.148 108 Y CB -0.321 38.139 38.460 -0.001 0.000 0.972 108 Y HN -0.033 nan 8.280 nan 0.000 0.504 109 L N -0.477 120.699 121.223 -0.077 0.000 2.083 109 L HA -0.242 4.098 4.340 -0.000 0.000 0.209 109 L C 2.759 179.530 176.870 -0.165 0.000 1.083 109 L CA 1.071 55.819 54.840 -0.152 0.000 0.752 109 L CB -1.044 41.013 42.059 -0.005 0.000 0.899 109 L HN 0.382 nan 8.230 nan 0.000 0.433 110 A N 0.203 122.961 122.820 -0.103 0.000 1.858 110 A HA -0.228 4.092 4.320 -0.000 0.000 0.216 110 A C 2.391 179.904 177.584 -0.118 0.000 1.190 110 A CA 1.600 53.588 52.037 -0.082 0.000 0.617 110 A CB -0.515 18.459 19.000 -0.043 0.000 0.827 110 A HN 0.274 nan 8.150 nan 0.000 0.443 111 R N -1.074 119.337 120.500 -0.148 0.000 2.091 111 R HA -0.149 4.191 4.340 -0.000 0.000 0.238 111 R C 2.554 178.725 176.300 -0.215 0.000 1.136 111 R CA 1.746 57.753 56.100 -0.155 0.000 0.959 111 R CB -0.292 29.929 30.300 -0.132 0.000 0.856 111 R HN 0.594 nan 8.270 nan 0.000 0.437 112 R N 1.085 121.356 120.500 -0.382 0.000 2.105 112 R HA -0.162 4.178 4.340 -0.000 0.000 0.239 112 R C 1.639 177.831 176.300 -0.180 0.000 1.135 112 R CA 1.775 57.665 56.100 -0.351 0.000 0.967 112 R CB -0.004 29.978 30.300 -0.530 0.000 0.861 112 R HN 0.326 nan 8.270 nan 0.000 0.442 113 E N -0.163 119.949 120.200 -0.148 0.000 2.204 113 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 113 E C 1.706 178.266 176.600 -0.067 0.000 0.989 113 E CA 0.901 57.248 56.400 -0.087 0.000 0.824 113 E CB 0.023 29.681 29.700 -0.069 0.000 0.756 113 E HN 0.332 nan 8.360 nan 0.000 0.477 114 E N 1.567 121.723 120.200 -0.073 0.000 2.072 114 E HA -0.104 4.246 4.350 -0.000 0.000 0.191 114 E C 1.305 177.878 176.600 -0.045 0.000 0.985 114 E CA 1.183 57.552 56.400 -0.052 0.000 0.801 114 E CB -0.268 29.402 29.700 -0.049 0.000 0.750 114 E HN 0.180 nan 8.360 nan 0.000 0.452 115 R N 0.000 120.467 120.500 -0.055 0.000 2.786 115 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 115 R CA 0.000 56.076 56.100 -0.041 0.000 0.921 115 R CB 0.000 30.273 30.300 -0.045 0.000 0.687 115 R HN 0.000 nan 8.270 nan 0.000 0.535