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 1uhu_1_A DATA FIRST_RESID 0 DATA SEQUENCE GSSGSSGTPL SLTLDHWSEI RSRAHNLSVE IKKGPWRTFC ASEWPTFDVG DATA SEQUENCE WPPEGTFDLT VIFEVKAIVF QDGPGSHPDQ QPYITVWQDL VQNSPPWIKS DATA SEQUENCE GPSSG 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.957 3.960 -0.004 0.000 0.244 0 G C 0.000 174.898 174.900 -0.003 0.000 0.946 0 G CA 0.000 45.097 45.100 -0.006 0.000 0.502 1 S N 0.143 115.842 115.700 -0.002 0.000 2.488 1 S HA 0.299 4.769 4.470 0.000 0.000 0.278 1 S C -0.422 174.182 174.600 0.007 0.000 1.259 1 S CA -0.094 58.107 58.200 0.002 0.000 1.061 1 S CB 0.178 63.382 63.200 0.006 0.000 0.910 1 S HN -0.076 8.232 8.310 -0.003 0.000 0.491 2 S N 3.174 118.879 115.700 0.009 0.000 2.550 2 S HA 0.186 4.663 4.470 0.012 0.000 0.274 2 S C -0.614 173.994 174.600 0.014 0.000 1.110 2 S CA -0.087 58.119 58.200 0.011 0.000 1.013 2 S CB 0.660 63.864 63.200 0.007 0.000 1.152 2 S HN 0.211 8.526 8.310 0.009 0.000 0.450 3 G N 2.661 111.472 108.800 0.018 0.000 2.601 3 G HA2 0.054 4.025 3.960 0.018 0.000 0.291 3 G HA3 0.054 4.029 3.960 0.025 0.000 0.291 3 G C -1.761 173.154 174.900 0.025 0.000 1.456 3 G CA 0.177 45.290 45.100 0.022 0.000 0.804 3 G HN 0.069 8.370 8.290 0.019 0.000 0.499 4 S N -0.666 115.049 115.700 0.026 0.000 2.060 4 S HA 0.290 4.777 4.470 0.028 0.000 0.156 4 S C -0.683 173.936 174.600 0.033 0.000 1.690 4 S CA -0.173 58.043 58.200 0.027 0.000 1.238 4 S CB -0.185 63.027 63.200 0.020 0.000 1.150 4 S HN 0.040 8.365 8.310 0.024 0.000 0.437 5 S N 2.174 117.900 115.700 0.043 0.000 2.580 5 S HA -0.027 4.471 4.470 0.046 0.000 0.281 5 S C -0.748 173.895 174.600 0.071 0.000 1.129 5 S CA 0.767 58.997 58.200 0.051 0.000 0.862 5 S CB 0.674 63.901 63.200 0.045 0.000 1.090 5 S HN -0.227 8.112 8.310 0.048 0.000 0.451 6 G N 2.920 111.768 108.800 0.079 0.000 3.068 6 G HA2 -0.206 3.818 3.960 0.107 0.000 0.685 6 G HA3 -0.206 3.826 3.960 0.122 0.000 0.685 6 G C -1.783 173.196 174.900 0.132 0.000 1.142 6 G CA -0.136 45.030 45.100 0.110 0.000 0.977 6 G HN 0.045 8.376 8.290 0.068 0.000 0.567 7 T N 0.188 114.834 114.554 0.154 0.000 2.952 7 T HA 0.429 4.866 4.350 0.145 0.000 0.286 7 T C -0.976 173.881 174.700 0.262 0.000 1.024 7 T CA -3.015 59.186 62.100 0.168 0.000 1.029 7 T CB 1.346 70.293 68.868 0.131 0.000 1.094 7 T HN -0.404 7.927 8.240 0.151 0.000 0.515 8 P HA -0.026 4.720 4.420 0.544 0.000 0.215 8 P C 0.742 178.276 177.300 0.391 0.000 1.157 8 P CA 2.131 65.406 63.100 0.292 0.000 0.856 8 P CB 0.184 31.774 31.700 -0.182 0.000 0.786 9 L N -1.534 119.950 121.223 0.434 0.000 2.043 9 L HA -0.229 4.584 4.340 0.788 0.000 0.212 9 L C 2.170 179.277 176.870 0.396 0.000 1.075 9 L CA 3.474 58.630 54.840 0.526 0.000 0.752 9 L CB -0.815 41.485 42.059 0.401 0.000 0.891 9 L HN -0.185 8.251 8.230 0.343 0.000 0.432 10 S N -1.718 114.152 115.700 0.284 0.000 2.371 10 S HA -0.207 4.362 4.470 0.166 0.000 0.224 10 S C 2.210 176.939 174.600 0.214 0.000 1.029 10 S CA 3.018 61.338 58.200 0.200 0.000 0.978 10 S CB -0.680 62.608 63.200 0.147 0.000 0.833 10 S HN -0.545 7.921 8.310 0.261 -0.000 0.466 11 L N 0.566 121.992 121.223 0.338 0.000 2.083 11 L HA -0.347 4.186 4.340 0.322 0.000 0.209 11 L C 2.247 179.380 176.870 0.438 0.000 1.083 11 L CA 3.356 58.482 54.840 0.476 0.000 0.752 11 L CB -0.247 42.236 42.059 0.707 0.000 0.899 11 L HN 0.015 8.280 8.230 0.367 0.185 0.433 12 T N -0.975 113.880 114.554 0.502 0.000 2.732 12 T HA -0.308 4.232 4.350 0.317 0.000 0.261 12 T C 2.452 177.222 174.700 0.118 0.000 1.040 12 T CA 3.832 66.151 62.100 0.365 0.000 1.145 12 T CB 0.014 69.188 68.868 0.511 0.000 0.866 12 T HN 0.408 8.840 8.240 0.522 0.121 0.427 13 L N 1.562 122.897 121.223 0.186 0.000 2.079 13 L HA -0.406 3.918 4.340 -0.026 0.000 0.210 13 L C 2.418 179.270 176.870 -0.030 0.000 1.081 13 L CA 2.732 57.599 54.840 0.045 0.000 0.752 13 L CB -0.411 41.685 42.059 0.061 0.000 0.896 13 L HN 0.291 8.596 8.230 0.318 0.115 0.433 14 D N -1.752 118.601 120.400 -0.079 0.000 2.144 14 D HA -0.188 4.351 4.640 -0.169 0.000 0.199 14 D C 1.042 177.090 176.300 -0.419 0.000 0.984 14 D CA 2.835 56.693 54.000 -0.237 0.000 0.834 14 D CB -0.111 40.519 40.800 -0.284 0.000 0.955 14 D HN 0.294 8.540 8.370 -0.007 0.121 0.465 15 H N -1.092 117.745 119.070 -0.388 0.000 2.524 15 H HA 0.275 4.565 4.556 -0.444 0.000 0.297 15 H C 0.447 175.546 175.328 -0.381 0.000 1.115 15 H CA -1.915 53.779 56.048 -0.591 0.000 1.027 15 H CB -1.210 27.711 29.762 -1.401 0.000 1.591 15 H HN -0.553 7.404 8.280 -0.350 0.113 0.543 16 W N 2.189 123.292 121.300 -0.329 0.000 2.308 16 W HA -0.463 3.953 4.660 -0.482 -0.046 0.301 16 W C 0.726 177.069 176.519 -0.294 0.000 1.220 16 W CA 4.037 61.168 57.345 -0.356 0.000 1.240 16 W CB -0.119 29.165 29.460 -0.293 0.000 1.142 16 W HN -0.463 7.595 8.180 0.040 0.146 0.521 17 S N -1.705 113.854 115.700 -0.236 0.000 2.374 17 S HA -0.486 3.761 4.470 -0.370 0.000 0.227 17 S C 2.001 176.397 174.600 -0.340 0.000 1.037 17 S CA 3.624 61.648 58.200 -0.295 0.000 1.024 17 S CB -0.734 62.375 63.200 -0.152 0.000 0.861 17 S HN 0.022 8.270 8.310 -0.093 0.006 0.456 18 E N 1.741 121.760 120.200 -0.302 0.000 2.072 18 E HA -0.216 4.020 4.350 -0.190 0.000 0.191 18 E C 2.211 178.651 176.600 -0.268 0.000 0.985 18 E CA 2.594 58.850 56.400 -0.240 0.000 0.801 18 E CB -0.585 28.978 29.700 -0.229 0.000 0.750 18 E HN -0.078 7.995 8.360 -0.284 0.117 0.452 19 I N -1.039 119.280 120.570 -0.418 0.000 2.286 19 I HA -0.404 3.589 4.170 -0.294 0.000 0.248 19 I C 2.669 178.363 176.117 -0.705 0.000 1.115 19 I CA 2.148 63.108 61.300 -0.566 0.000 1.392 19 I CB -1.445 36.029 38.000 -0.877 0.000 1.065 19 I HN -0.291 7.578 8.210 -0.437 0.078 0.418 20 R N -1.088 118.865 120.500 -0.913 0.000 2.115 20 R HA -0.261 3.581 4.340 -0.829 0.000 0.226 20 R C 2.824 178.890 176.300 -0.392 0.000 1.100 20 R CA 3.381 59.016 56.100 -0.775 0.000 0.980 20 R CB -0.464 29.332 30.300 -0.840 0.000 0.875 20 R HN 0.549 8.038 8.270 -0.973 0.197 0.445 21 S N 0.134 115.656 115.700 -0.296 0.000 2.355 21 S HA -0.238 4.175 4.470 -0.094 0.000 0.222 21 S C 1.655 176.222 174.600 -0.055 0.000 1.031 21 S CA 3.790 61.912 58.200 -0.130 0.000 0.993 21 S CB -0.208 62.928 63.200 -0.106 0.000 0.859 21 S HN -0.199 7.781 8.310 -0.342 0.125 0.453 22 R N -0.957 119.497 120.500 -0.077 0.000 2.152 22 R HA -0.302 4.045 4.340 0.012 0.000 0.232 22 R C 2.346 178.655 176.300 0.015 0.000 1.117 22 R CA 2.880 58.975 56.100 -0.009 0.000 0.981 22 R CB -0.484 29.827 30.300 0.018 0.000 0.870 22 R HN 0.028 8.219 8.270 -0.131 0.000 0.451 23 A N -0.482 122.318 122.820 -0.035 0.000 1.897 23 A HA -0.234 4.121 4.320 0.058 0.000 0.215 23 A C 1.393 179.029 177.584 0.086 0.000 1.181 23 A CA 2.975 55.018 52.037 0.010 0.000 0.620 23 A CB -0.646 18.304 19.000 -0.083 0.000 0.821 23 A HN -0.412 7.534 8.150 -0.131 0.125 0.443 24 H N 0.137 119.167 119.070 -0.068 0.000 2.321 24 H HA -0.331 4.205 4.556 -0.032 0.000 0.300 24 H C 2.513 177.829 175.328 -0.020 0.000 1.087 24 H CA 3.105 59.126 56.048 -0.045 0.000 1.319 24 H CB 0.438 30.161 29.762 -0.065 0.000 1.379 24 H HN -0.275 7.962 8.280 0.079 0.091 0.501 25 N N -1.171 117.566 118.700 0.062 0.000 2.309 25 N HA -0.202 4.518 4.740 -0.034 0.000 0.182 25 N C 1.552 177.073 175.510 0.019 0.000 1.018 25 N CA 2.285 55.340 53.050 0.008 0.000 0.876 25 N CB -0.093 38.404 38.487 0.016 0.000 0.972 25 N HN -0.039 8.389 8.380 0.080 0.000 0.434 26 L N -2.015 119.237 121.223 0.048 0.000 2.509 26 L HA 0.112 4.485 4.340 0.054 0.000 0.222 26 L C 0.130 177.038 176.870 0.064 0.000 1.123 26 L CA 0.276 55.154 54.840 0.064 0.000 0.856 26 L CB 0.396 42.511 42.059 0.093 0.000 0.985 26 L HN -0.490 7.640 8.230 0.062 0.137 0.456 27 S N -2.060 113.674 115.700 0.056 0.000 3.867 27 S HA -0.290 4.279 4.470 0.044 -0.073 0.334 27 S C -1.029 173.627 174.600 0.094 0.000 1.069 27 S CA 1.138 59.372 58.200 0.056 0.000 0.977 27 S CB -1.294 61.925 63.200 0.031 0.000 0.889 27 S HN -0.589 7.551 8.310 0.056 0.204 0.484 28 V N -6.791 113.192 119.914 0.115 0.000 3.130 28 V HA 0.274 4.470 4.120 0.126 0.000 0.310 28 V C -2.565 173.596 176.094 0.111 0.000 1.158 28 V CA -2.987 59.389 62.300 0.127 0.000 1.029 28 V CB 2.977 34.890 31.823 0.150 0.000 1.057 28 V HN 0.112 8.230 8.190 0.117 0.142 0.436 29 E N 1.061 121.338 120.200 0.128 0.000 2.238 29 E HA 0.251 4.621 4.350 0.033 0.000 0.267 29 E C -1.174 175.517 176.600 0.152 0.000 0.887 29 E CA -0.748 55.712 56.400 0.101 0.000 0.769 29 E CB 1.931 31.697 29.700 0.109 0.000 1.187 29 E HN -0.092 8.364 8.360 0.162 0.000 0.416 30 I N -2.002 118.616 120.570 0.081 0.000 3.095 30 I HA 0.387 4.738 4.170 0.303 0.000 0.310 30 I C -1.795 174.537 176.117 0.358 0.000 1.196 30 I CA -2.079 59.271 61.300 0.082 0.000 0.985 30 I CB 3.492 41.233 38.000 -0.431 0.000 1.250 30 I HN 0.133 8.351 8.210 0.012 0.000 0.446 31 K N -0.105 120.601 120.400 0.511 0.000 2.258 31 K HA 0.230 4.855 4.320 0.508 0.000 0.236 31 K C -0.285 176.402 176.600 0.145 0.000 1.008 31 K CA -1.649 54.908 56.287 0.449 0.000 0.869 31 K CB 2.701 35.371 32.500 0.283 0.000 1.171 31 K HN 0.034 8.651 8.250 0.611 0.000 0.447 32 K N 0.396 120.571 120.400 -0.376 0.000 2.379 32 K HA -0.028 3.139 4.320 -1.921 0.000 0.194 32 K C 1.087 177.430 176.600 -0.429 0.000 1.031 32 K CA 1.906 57.512 56.287 -1.134 0.000 1.037 32 K CB -0.028 31.565 32.500 -1.512 0.000 0.824 32 K HN 0.428 8.590 8.250 -0.147 0.000 0.516 33 G N 0.456 109.142 108.800 -0.190 0.000 2.417 33 G HA2 0.110 3.978 3.960 -0.153 0.000 0.212 33 G HA3 0.110 4.007 3.960 -0.105 0.000 0.212 33 G C -0.992 173.830 174.900 -0.130 0.000 1.187 33 G CA 1.516 46.536 45.100 -0.133 0.000 0.804 33 G HN 0.349 8.534 8.290 -0.113 0.038 0.534 34 P HA -0.087 3.993 4.420 -0.567 0.000 0.218 34 P C 0.476 177.727 177.300 -0.083 0.000 1.152 34 P CA 1.527 64.448 63.100 -0.299 0.000 0.826 34 P CB -0.169 31.402 31.700 -0.215 0.000 0.790 35 W N -0.600 120.825 121.300 0.208 0.000 2.308 35 W HA -0.412 4.697 4.660 0.748 0.000 0.301 35 W C 1.256 177.791 176.519 0.027 0.000 1.220 35 W CA 3.513 61.044 57.345 0.309 0.000 1.240 35 W CB -0.302 29.235 29.460 0.128 0.000 1.142 35 W HN -0.505 7.989 8.180 0.523 0.000 0.521 36 R N -2.261 118.304 120.500 0.110 0.000 2.062 36 R HA -0.259 4.137 4.340 0.093 0.000 0.226 36 R C 1.984 178.173 176.300 -0.184 0.000 1.125 36 R CA 2.718 58.819 56.100 0.001 0.000 0.966 36 R CB -0.121 30.175 30.300 -0.007 0.000 0.861 36 R HN -0.702 7.614 8.270 0.083 0.003 0.433 37 T N 2.125 116.509 114.554 -0.283 0.000 2.635 37 T HA -0.321 3.867 4.350 -0.269 0.000 0.267 37 T C 2.242 176.657 174.700 -0.474 0.000 1.040 37 T CA 5.216 67.086 62.100 -0.384 0.000 1.156 37 T CB 0.056 68.626 68.868 -0.495 0.000 0.863 37 T HN -0.484 7.536 8.240 -0.267 0.060 0.430 38 F N 0.752 120.344 119.950 -0.596 0.000 2.250 38 F HA -0.136 3.849 4.527 -0.903 0.000 0.301 38 F C 1.095 176.066 175.800 -1.381 0.000 1.077 38 F CA 2.281 59.630 58.000 -1.086 0.000 1.348 38 F CB -0.482 37.700 39.000 -1.363 0.000 1.040 38 F HN 0.883 8.608 8.300 -0.756 0.122 0.509 39 C N -3.910 114.909 119.300 -0.802 0.000 2.780 39 C HA -0.053 4.087 4.460 -0.533 0.000 0.287 39 C C 0.129 175.039 174.990 -0.134 0.000 1.288 39 C CA -1.755 56.979 59.018 -0.474 0.000 1.713 39 C CB -1.241 26.320 27.740 -0.299 0.000 1.955 39 C HN -0.662 7.073 8.230 -0.589 0.142 0.613 40 A N 0.816 123.515 122.820 -0.202 0.000 1.919 40 A HA 0.163 4.460 4.320 -0.039 0.000 0.211 40 A C -0.331 177.210 177.584 -0.073 0.000 1.310 40 A CA 1.367 53.343 52.037 -0.102 0.000 0.651 40 A CB 1.249 20.172 19.000 -0.129 0.000 0.996 40 A HN 0.071 7.801 8.150 -0.320 0.228 0.479 41 S N -5.137 110.489 115.700 -0.122 0.000 2.924 41 S HA 0.091 4.543 4.470 -0.030 0.000 0.244 41 S C -1.545 172.992 174.600 -0.105 0.000 0.842 41 S CA 0.099 58.255 58.200 -0.073 0.000 1.086 41 S CB 0.393 63.567 63.200 -0.043 0.000 1.295 41 S HN -0.449 7.749 8.310 -0.188 0.000 0.500 42 E N 1.287 121.346 120.200 -0.235 0.000 2.378 42 E HA 0.115 4.396 4.350 -0.116 0.000 0.200 42 E C 0.973 177.166 176.600 -0.678 0.000 0.882 42 E CA 1.040 57.246 56.400 -0.324 0.000 1.061 42 E CB 0.914 30.408 29.700 -0.344 0.000 1.049 42 E HN -0.635 7.541 8.360 -0.307 0.000 0.494 43 W N -1.281 119.450 121.300 -0.949 0.000 2.443 43 W HA 0.153 3.587 4.660 -2.044 0.000 0.296 43 W C -0.777 175.354 176.519 -0.647 0.000 1.202 43 W CA 1.794 58.331 57.345 -1.346 0.000 1.312 43 W CB -2.581 25.779 29.460 -1.834 0.000 1.120 43 W HN 0.256 8.039 8.180 -0.662 0.000 0.536 44 P HA 0.125 4.867 4.420 0.339 -0.119 0.245 44 P C -1.069 176.311 177.300 0.133 0.000 1.212 44 P CA 0.959 64.201 63.100 0.236 0.000 0.774 44 P CB -0.545 31.337 31.700 0.304 0.000 0.999 45 T N -5.111 109.496 114.554 0.089 0.000 3.182 45 T HA 0.046 4.478 4.350 0.137 0.000 0.277 45 T C -0.313 174.586 174.700 0.332 0.000 1.013 45 T CA -1.143 61.051 62.100 0.157 0.000 0.900 45 T CB 0.006 68.936 68.868 0.104 0.000 1.098 45 T HN -0.919 7.165 8.240 -0.027 0.140 0.543 46 F N 2.056 122.033 119.950 0.045 0.000 2.698 46 F HA 0.027 4.579 4.527 0.043 0.000 0.295 46 F C 0.017 175.840 175.800 0.038 0.000 1.124 46 F CA -0.497 57.526 58.000 0.037 0.000 1.426 46 F CB 1.162 40.170 39.000 0.012 0.000 1.120 46 F HN -0.461 7.873 8.300 0.306 0.149 0.583 47 D N -3.085 117.454 120.400 0.232 0.000 3.975 47 D HA -0.293 4.423 4.640 0.127 0.000 0.251 47 D C -1.352 175.026 176.300 0.130 0.000 1.046 47 D CA 0.999 55.083 54.000 0.140 0.000 1.135 47 D CB -1.248 39.606 40.800 0.091 0.000 0.911 47 D HN 0.065 8.550 8.370 0.238 0.027 0.415 48 V N -3.168 116.829 119.914 0.138 0.000 3.417 48 V HA 0.222 4.398 4.120 0.094 0.000 0.196 48 V C -0.247 175.915 176.094 0.113 0.000 1.508 48 V CA 0.311 62.684 62.300 0.121 0.000 1.178 48 V CB 1.430 33.338 31.823 0.141 0.000 1.135 48 V HN -0.165 8.113 8.190 0.147 0.000 0.526 49 G N -0.113 108.772 108.800 0.142 0.000 2.370 49 G HA2 -0.262 3.750 3.960 0.087 0.000 0.225 49 G HA3 -0.262 3.746 3.960 0.080 0.000 0.225 49 G C -1.443 173.538 174.900 0.135 0.000 1.109 49 G CA -0.150 45.015 45.100 0.109 0.000 0.871 49 G HN -0.440 7.958 8.290 0.181 0.000 0.498 50 W N 1.525 122.812 121.300 -0.022 0.000 2.391 50 W HA 0.411 5.028 4.660 -0.071 0.000 0.311 50 W C -2.542 173.952 176.519 -0.042 0.000 1.087 50 W CA -3.186 54.124 57.345 -0.058 0.000 1.209 50 W CB 1.469 30.869 29.460 -0.099 0.000 1.273 50 W HN -0.206 8.151 8.180 0.294 0.000 0.482 51 P HA 0.326 4.703 4.420 -0.072 0.000 0.276 51 P C -1.995 175.231 177.300 -0.123 0.000 1.252 51 P CA -1.919 61.051 63.100 -0.217 0.000 0.802 51 P CB 0.333 31.871 31.700 -0.271 0.000 1.035 52 P HA -0.005 4.491 4.420 0.126 0.000 0.225 52 P C 0.583 177.907 177.300 0.040 0.000 1.156 52 P CA 1.782 64.915 63.100 0.056 0.000 0.787 52 P CB 0.510 32.232 31.700 0.037 0.000 0.802 53 E N -2.917 117.267 120.200 -0.027 0.000 2.250 53 E HA -0.068 4.316 4.350 0.057 0.000 0.192 53 E C 0.484 177.077 176.600 -0.011 0.000 0.986 53 E CA 0.868 57.271 56.400 0.005 0.000 0.849 53 E CB 0.056 29.755 29.700 -0.002 0.000 0.797 53 E HN 0.097 8.383 8.360 -0.075 0.029 0.482 54 G N -3.319 105.323 108.800 -0.264 0.000 2.541 54 G HA2 -0.239 2.994 3.960 -1.212 0.000 0.686 54 G HA3 -0.239 3.661 3.960 -0.101 0.000 0.686 54 G C -1.705 172.779 174.900 -0.693 0.000 1.286 54 G CA -0.451 44.301 45.100 -0.580 0.000 0.894 54 G HN -0.467 7.492 8.290 -0.370 0.109 0.575 55 T N -1.649 112.358 114.554 -0.913 0.000 3.047 55 T HA 0.129 4.315 4.350 -0.273 0.000 0.340 55 T C -1.585 172.979 174.700 -0.227 0.000 1.421 55 T CA -1.165 60.631 62.100 -0.507 0.000 1.090 55 T CB 2.463 71.001 68.868 -0.550 0.000 1.292 55 T HN 0.004 7.476 8.240 -1.279 0.000 0.480 56 F N 1.164 121.199 119.950 0.143 0.000 2.898 56 F HA 0.057 4.827 4.527 0.405 0.000 0.290 56 F C -0.718 175.156 175.800 0.124 0.000 1.195 56 F CA -1.217 56.913 58.000 0.216 0.000 1.387 56 F CB 0.422 39.495 39.000 0.122 0.000 0.976 56 F HN 0.071 8.492 8.300 0.202 0.000 0.510 57 D N 1.348 121.867 120.400 0.199 0.000 2.396 57 D HA 0.100 4.816 4.640 0.126 0.000 0.225 57 D C 0.287 176.681 176.300 0.156 0.000 1.121 57 D CA -1.485 52.592 54.000 0.129 0.000 0.853 57 D CB 0.113 40.942 40.800 0.049 0.000 1.043 57 D HN -0.276 8.068 8.370 0.097 0.084 0.500 58 L N 7.795 129.101 121.223 0.138 0.000 2.089 58 L HA -0.396 4.106 4.340 0.269 0.000 0.213 58 L C 1.255 178.183 176.870 0.097 0.000 1.079 58 L CA 3.474 58.397 54.840 0.138 0.000 0.758 58 L CB 0.125 42.186 42.059 0.003 0.000 0.891 58 L HN 0.775 9.072 8.230 0.112 0.000 0.433 59 T N 0.765 115.327 114.554 0.013 0.000 2.652 59 T HA -0.453 3.865 4.350 -0.053 0.000 0.267 59 T C 2.016 176.782 174.700 0.110 0.000 1.039 59 T CA 5.312 67.419 62.100 0.011 0.000 1.153 59 T CB -0.216 68.644 68.868 -0.013 0.000 0.863 59 T HN -0.364 8.133 8.240 0.002 -0.256 0.428 60 V N 1.426 121.411 119.914 0.119 0.000 2.515 60 V HA -0.429 3.779 4.120 0.146 0.000 0.250 60 V C 1.263 177.504 176.094 0.245 0.000 1.058 60 V CA 4.167 66.567 62.300 0.167 0.000 1.064 60 V CB -0.206 31.679 31.823 0.103 0.000 0.675 60 V HN -0.496 7.674 8.190 0.091 0.075 0.461 61 I N 1.083 121.809 120.570 0.260 0.000 2.163 61 I HA -0.580 3.656 4.170 0.111 0.000 0.240 61 I C 1.771 177.950 176.117 0.105 0.000 1.081 61 I CA 4.624 66.042 61.300 0.197 0.000 1.353 61 I CB 0.044 38.223 38.000 0.298 0.000 1.054 61 I HN 0.503 8.649 8.210 0.246 0.211 0.407 62 F N -0.919 119.015 119.950 -0.027 0.000 2.250 62 F HA -0.449 4.018 4.527 -0.100 0.000 0.301 62 F C 2.303 178.071 175.800 -0.052 0.000 1.077 62 F CA 3.824 61.789 58.000 -0.058 0.000 1.348 62 F CB -0.722 38.259 39.000 -0.031 0.000 1.040 62 F HN 0.873 9.351 8.300 0.514 0.131 0.509 63 E N -0.693 119.593 120.200 0.143 0.000 2.028 63 E HA -0.319 4.090 4.350 0.097 0.000 0.191 63 E C 2.584 179.198 176.600 0.025 0.000 0.988 63 E CA 3.538 59.991 56.400 0.088 0.000 0.799 63 E CB -0.297 29.468 29.700 0.109 0.000 0.755 63 E HN -0.600 7.722 8.360 0.177 0.145 0.447 64 V N -0.060 119.803 119.914 -0.085 0.000 2.358 64 V HA -0.452 3.710 4.120 0.069 0.000 0.246 64 V C 1.736 177.749 176.094 -0.134 0.000 1.047 64 V CA 4.745 66.924 62.300 -0.203 0.000 1.035 64 V CB -0.352 30.956 31.823 -0.859 0.000 0.658 64 V HN -0.537 7.590 8.190 -0.105 0.000 0.452 65 K N -0.097 120.183 120.400 -0.201 0.000 2.097 65 K HA -0.445 3.921 4.320 0.077 0.000 0.206 65 K C 1.972 178.590 176.600 0.030 0.000 1.049 65 K CA 3.823 60.051 56.287 -0.098 0.000 0.933 65 K CB -0.237 32.036 32.500 -0.377 0.000 0.717 65 K HN 0.573 8.569 8.250 -0.244 0.108 0.442 66 A N -0.550 122.245 122.820 -0.043 0.000 1.865 66 A HA -0.274 4.025 4.320 -0.035 0.000 0.217 66 A C 1.721 179.332 177.584 0.046 0.000 1.191 66 A CA 3.044 55.079 52.037 -0.004 0.000 0.623 66 A CB -0.624 18.380 19.000 0.007 0.000 0.826 66 A HN -0.140 7.762 8.150 -0.062 0.210 0.444 67 I N -3.149 117.445 120.570 0.040 0.000 2.252 67 I HA -0.480 3.653 4.170 -0.062 0.000 0.245 67 I C 2.374 178.501 176.117 0.016 0.000 1.102 67 I CA 3.867 65.153 61.300 -0.025 0.000 1.385 67 I CB -0.035 37.897 38.000 -0.113 0.000 1.064 67 I HN -0.732 7.510 8.210 0.052 0.000 0.414 68 V N 1.523 121.550 119.914 0.188 0.000 2.261 68 V HA -0.415 3.920 4.120 0.358 0.000 0.246 68 V C 1.753 177.864 176.094 0.028 0.000 1.047 68 V CA 4.624 67.066 62.300 0.236 0.000 1.015 68 V CB 0.173 32.166 31.823 0.284 0.000 0.642 68 V HN 0.511 8.648 8.190 0.209 0.178 0.446 69 F N -3.587 116.332 119.950 -0.052 0.000 2.949 69 F HA 0.057 4.551 4.527 -0.054 0.000 0.291 69 F C -0.803 174.950 175.800 -0.078 0.000 1.214 69 F CA -0.815 57.144 58.000 -0.067 0.000 1.381 69 F CB -2.352 36.596 39.000 -0.086 0.000 1.066 69 F HN 0.507 8.973 8.300 0.506 0.138 0.520 70 Q N -0.978 118.827 119.800 0.008 0.000 2.177 70 Q HA -0.025 4.317 4.340 0.002 0.000 0.183 70 Q C -0.686 175.279 176.000 -0.057 0.000 1.040 70 Q CA -0.660 55.123 55.803 -0.033 0.000 1.089 70 Q CB 1.443 30.131 28.738 -0.084 0.000 1.130 70 Q HN -0.890 7.255 8.270 -0.050 0.095 0.575 71 D N -1.007 119.358 120.400 -0.059 0.000 2.192 71 D HA 0.147 4.754 4.640 -0.054 0.000 0.246 71 D C -0.412 175.841 176.300 -0.078 0.000 1.042 71 D CA -0.448 53.517 54.000 -0.057 0.000 0.847 71 D CB 0.820 41.597 40.800 -0.037 0.000 1.186 71 D HN 0.025 8.361 8.370 -0.056 0.000 0.461 72 G N 2.470 111.223 108.800 -0.078 0.000 2.526 72 G HA2 -0.169 3.752 3.960 -0.066 0.000 0.250 72 G HA3 -0.169 3.741 3.960 -0.083 0.000 0.250 72 G C -2.138 172.697 174.900 -0.109 0.000 1.289 72 G CA -0.525 44.526 45.100 -0.083 0.000 0.947 72 G HN -0.178 8.070 8.290 -0.069 0.000 0.517 73 P HA 0.185 4.538 4.420 -0.113 0.000 0.245 73 P C -0.159 177.031 177.300 -0.183 0.000 1.212 73 P CA 0.241 63.271 63.100 -0.117 0.000 0.774 73 P CB 0.360 32.011 31.700 -0.082 0.000 0.999 74 G N -2.060 106.611 108.800 -0.215 0.000 2.421 74 G HA2 -0.124 3.644 3.960 -0.321 0.000 0.217 74 G HA3 -0.124 3.869 3.960 -0.277 -0.198 0.217 74 G C 0.201 174.767 174.900 -0.557 0.000 1.143 74 G CA -0.382 44.520 45.100 -0.329 0.000 0.784 74 G HN 0.123 8.239 8.290 -0.171 0.072 0.541 75 S N 1.078 116.550 115.700 -0.381 0.000 2.554 75 S HA -0.387 4.014 4.470 -0.341 -0.135 0.290 75 S C -0.317 173.988 174.600 -0.492 0.000 1.309 75 S CA 1.353 59.330 58.200 -0.373 0.000 1.047 75 S CB 0.418 63.477 63.200 -0.234 0.000 0.828 75 S HN -0.786 7.367 8.310 -0.260 0.000 0.509 76 H N 2.355 121.321 119.070 -0.173 0.000 2.683 76 H HA 0.432 4.910 4.556 -0.130 0.000 0.270 76 H C -0.875 174.303 175.328 -0.250 0.000 1.201 76 H CA -2.109 53.837 56.048 -0.170 0.000 1.277 76 H CB 0.493 30.187 29.762 -0.114 0.000 1.400 76 H HN 0.686 8.713 8.280 -0.196 0.135 0.504 77 P HA -0.076 4.402 4.420 -0.205 -0.181 0.233 77 P C -0.263 177.007 177.300 -0.050 0.000 1.167 77 P CA 1.108 64.135 63.100 -0.123 0.000 0.770 77 P CB 0.290 31.941 31.700 -0.082 0.000 0.837 78 D N -3.158 117.207 120.400 -0.058 0.000 2.216 78 D HA -0.079 4.595 4.640 0.058 0.000 0.208 78 D C 1.061 177.175 176.300 -0.311 0.000 0.960 78 D CA 2.446 56.401 54.000 -0.075 0.000 0.861 78 D CB 0.961 41.736 40.800 -0.041 0.000 0.985 78 D HN 0.400 8.696 8.370 -0.051 0.044 0.493 79 Q N -1.741 117.782 119.800 -0.462 0.000 2.398 79 Q HA 0.007 3.837 4.340 -0.849 0.000 0.204 79 Q C 1.758 177.805 176.000 0.079 0.000 0.932 79 Q CA 2.087 57.594 55.803 -0.494 0.000 0.916 79 Q CB 0.082 28.404 28.738 -0.693 0.000 1.024 79 Q HN 0.193 8.184 8.270 -0.327 0.083 0.504 80 Q N 0.309 120.099 119.800 -0.018 0.000 2.096 80 Q HA -0.334 3.976 4.340 -0.049 0.000 0.208 80 Q C -0.119 176.077 176.000 0.327 0.000 0.993 80 Q CA 6.024 61.789 55.803 -0.064 0.000 0.862 80 Q CB -1.726 26.710 28.738 -0.503 0.000 0.915 80 Q HN 0.075 8.157 8.270 -0.115 0.118 0.416 81 P HA -0.036 4.605 4.420 0.367 0.000 0.225 81 P C 1.039 178.673 177.300 0.556 0.000 1.156 81 P CA 2.293 65.649 63.100 0.426 0.000 0.787 81 P CB -0.524 31.401 31.700 0.375 0.000 0.802 82 Y N -1.411 119.136 120.300 0.411 0.000 2.206 82 Y HA -0.226 4.839 4.550 0.860 0.000 0.292 82 Y C 2.320 178.603 175.900 0.639 0.000 1.123 82 Y CA 3.449 61.922 58.100 0.623 0.000 1.142 82 Y CB -0.359 38.379 38.460 0.463 0.000 1.006 82 Y HN -0.857 7.797 8.280 0.891 0.161 0.518 83 I N -1.322 119.580 120.570 0.554 0.000 2.493 83 I HA -0.415 3.614 4.170 -0.234 0.000 0.254 83 I C 1.470 177.738 176.117 0.251 0.000 1.160 83 I CA 1.735 63.074 61.300 0.065 0.000 1.445 83 I CB 0.071 37.880 38.000 -0.318 0.000 1.086 83 I HN 0.944 9.344 8.210 0.521 0.122 0.433 84 T N 2.753 117.521 114.554 0.356 0.000 2.652 84 T HA -0.392 4.047 4.350 0.149 0.000 0.267 84 T C 1.876 176.771 174.700 0.324 0.000 1.039 84 T CA 5.935 68.204 62.100 0.281 0.000 1.153 84 T CB -0.164 68.894 68.868 0.317 0.000 0.863 84 T HN -0.470 8.017 8.240 0.437 0.015 0.428 85 V N 1.381 121.553 119.914 0.430 0.000 2.282 85 V HA -0.551 3.745 4.120 0.293 0.000 0.249 85 V C 1.396 177.779 176.094 0.483 0.000 1.057 85 V CA 4.460 67.014 62.300 0.424 0.000 1.032 85 V CB -0.337 31.780 31.823 0.490 0.000 0.645 85 V HN -0.747 7.737 8.190 0.490 0.000 0.447 86 W N -2.616 118.963 121.300 0.464 0.000 2.325 86 W HA -0.428 4.603 4.660 0.618 0.000 0.299 86 W C 1.950 178.670 176.519 0.335 0.000 1.215 86 W CA 4.851 62.458 57.345 0.438 0.000 1.244 86 W CB -0.441 29.173 29.460 0.257 0.000 1.140 86 W HN -0.517 8.111 8.180 0.859 0.067 0.523 87 Q N -1.515 118.546 119.800 0.435 0.000 2.079 87 Q HA -0.372 4.181 4.340 0.355 0.000 0.200 87 Q C 1.944 178.097 176.000 0.255 0.000 0.974 87 Q CA 3.256 59.247 55.803 0.312 0.000 0.840 87 Q CB -0.528 28.325 28.738 0.191 0.000 0.898 87 Q HN -0.322 8.064 8.270 0.397 0.122 0.430 88 D N 0.497 121.035 120.400 0.230 0.000 2.144 88 D HA -0.247 4.472 4.640 0.132 0.000 0.199 88 D C 2.409 178.792 176.300 0.138 0.000 0.984 88 D CA 3.890 57.987 54.000 0.161 0.000 0.834 88 D CB 0.053 40.941 40.800 0.147 0.000 0.955 88 D HN -0.251 8.181 8.370 0.258 0.092 0.465 89 L N -0.866 120.473 121.223 0.194 0.000 1.989 89 L HA -0.424 3.940 4.340 0.040 0.000 0.211 89 L C 2.116 178.998 176.870 0.021 0.000 1.071 89 L CA 3.572 58.481 54.840 0.115 0.000 0.749 89 L CB -0.031 42.180 42.059 0.254 0.000 0.890 89 L HN 0.303 8.501 8.230 0.275 0.196 0.431 90 V N -1.982 118.035 119.914 0.172 0.000 2.214 90 V HA -0.677 3.467 4.120 0.039 0.000 0.247 90 V C 2.204 178.311 176.094 0.023 0.000 1.051 90 V CA 4.472 66.842 62.300 0.117 0.000 1.003 90 V CB -0.184 31.779 31.823 0.234 0.000 0.635 90 V HN -0.675 7.707 8.190 0.319 0.000 0.447 91 Q N -1.877 117.961 119.800 0.063 0.000 1.991 91 Q HA -0.403 3.951 4.340 0.023 0.000 0.213 91 Q C 2.434 178.423 176.000 -0.017 0.000 1.022 91 Q CA 3.007 58.828 55.803 0.030 0.000 0.877 91 Q CB -0.039 28.732 28.738 0.056 0.000 0.970 91 Q HN -0.530 7.810 8.270 0.116 0.000 0.414 92 N N 0.167 118.853 118.700 -0.022 0.000 3.188 92 N HA 0.075 4.781 4.740 -0.057 0.000 0.279 92 N C -1.341 174.085 175.510 -0.140 0.000 1.213 92 N CA -0.381 52.633 53.050 -0.060 0.000 1.138 92 N CB -0.735 37.733 38.487 -0.031 0.000 1.417 92 N HN -0.195 8.189 8.380 0.007 0.000 0.526 93 S N 3.069 118.661 115.700 -0.180 0.000 2.571 93 S HA 0.065 4.425 4.470 -0.414 -0.138 0.297 93 S C -1.075 173.308 174.600 -0.363 0.000 1.234 93 S CA -1.293 56.718 58.200 -0.315 0.000 1.120 93 S CB -0.063 62.978 63.200 -0.265 0.000 0.923 93 S HN -0.628 7.563 8.310 -0.133 0.039 0.504 94 P HA 0.326 4.531 4.420 -0.359 0.000 0.274 94 P C -0.881 176.075 177.300 -0.574 0.000 1.246 94 P CA -1.693 61.033 63.100 -0.624 0.000 0.795 94 P CB -0.776 30.256 31.700 -1.113 0.000 1.006 95 P HA 0.156 4.647 4.420 -0.172 -0.173 0.225 95 P C -0.205 177.038 177.300 -0.095 0.000 1.156 95 P CA 1.858 64.861 63.100 -0.161 0.000 0.787 95 P CB 0.391 32.066 31.700 -0.042 0.000 0.802 96 W N -6.993 114.264 121.300 -0.072 0.000 2.905 96 W HA 0.041 4.736 4.660 0.057 0.000 0.251 96 W C -1.173 175.358 176.519 0.019 0.000 1.305 96 W CA -0.063 57.295 57.345 0.022 0.000 1.465 96 W CB -0.806 28.700 29.460 0.077 0.000 1.122 96 W HN -0.413 7.537 8.180 -0.343 0.024 0.659 97 I N -1.662 118.530 120.570 -0.631 0.000 2.962 97 I HA -0.067 3.895 4.170 -0.346 0.000 0.246 97 I C -0.028 175.878 176.117 -0.350 0.000 1.091 97 I CA 0.827 61.730 61.300 -0.660 0.000 1.469 97 I CB 1.193 38.388 38.000 -1.343 0.000 1.324 97 I HN -0.901 6.602 8.210 -0.861 0.191 0.461 98 K N 0.447 120.629 120.400 -0.364 0.000 2.339 98 K HA 0.223 4.454 4.320 -0.149 0.000 0.264 98 K C -1.472 175.046 176.600 -0.137 0.000 0.986 98 K CA -1.144 55.018 56.287 -0.208 0.000 0.866 98 K CB 1.020 33.391 32.500 -0.215 0.000 1.103 98 K HN 0.013 7.982 8.250 -0.468 0.000 0.441 99 S N 3.348 119.005 115.700 -0.073 0.000 2.475 99 S HA 0.133 4.574 4.470 -0.049 0.000 0.298 99 S C -0.437 174.144 174.600 -0.032 0.000 1.119 99 S CA -0.651 57.525 58.200 -0.040 0.000 1.085 99 S CB 0.782 63.979 63.200 -0.005 0.000 1.028 99 S HN 0.269 8.546 8.310 -0.055 0.000 0.489 100 G N 5.247 114.030 108.800 -0.029 0.000 2.601 100 G HA2 0.179 4.130 3.960 -0.016 0.000 0.291 100 G HA3 0.179 4.122 3.960 -0.029 0.000 0.291 100 G C -2.432 172.457 174.900 -0.019 0.000 1.456 100 G CA 0.209 45.295 45.100 -0.023 0.000 0.804 100 G HN -0.090 8.182 8.290 -0.030 0.000 0.499 101 P HA 0.003 4.417 4.420 -0.009 0.000 0.215 101 P C -0.285 177.006 177.300 -0.014 0.000 1.157 101 P CA -0.007 63.086 63.100 -0.011 0.000 0.856 101 P CB 0.450 32.145 31.700 -0.008 0.000 0.786 102 S N 0.381 116.071 115.700 -0.016 0.000 3.590 102 S HA -0.102 4.356 4.470 -0.019 0.000 0.527 102 S C -0.978 173.613 174.600 -0.014 0.000 0.745 102 S CA -0.399 57.791 58.200 -0.018 0.000 1.392 102 S CB 0.282 63.469 63.200 -0.023 0.000 0.906 102 S HN -0.120 8.180 8.310 -0.016 0.000 0.760 103 S N 2.839 118.532 115.700 -0.012 0.000 2.507 103 S HA -0.092 4.373 4.470 -0.009 0.000 0.299 103 S C 0.744 175.337 174.600 -0.010 0.000 1.214 103 S CA 0.753 58.947 58.200 -0.010 0.000 1.137 103 S CB -0.272 62.923 63.200 -0.009 0.000 1.009 103 S HN 0.103 8.405 8.310 -0.012 0.000 0.512 104 G N 0.000 108.794 108.800 -0.010 0.000 5.446 104 G HA2 0.000 nan 3.960 nan 0.000 0.244 104 G HA3 0.000 3.954 3.960 -0.010 0.000 0.244 104 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 104 G HN 0.000 8.285 8.290 -0.009 0.000 0.925