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 2ghj_1_A DATA FIRST_RESID 18 DATA SEQUENCE LAKGYRGQRS RSYRRAKEAV XRALYYQYRD RKLRKREFRR LWIARINAAV DATA SEQUENCE RAYGLNYSTF INGLKKAGIE LDRKILADXA VRDPQAFEQV VNKVKEALQV DATA SEQUENCE Q 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 18 L HA 0.000 nan 4.340 nan 0.000 0.249 18 L C 0.000 176.916 176.870 0.077 0.000 1.165 18 L CA 0.000 54.879 54.840 0.064 0.000 0.813 18 L CB 0.000 42.097 42.059 0.063 0.000 0.961 19 A N 2.080 124.976 122.820 0.126 0.000 2.644 19 A HA 0.411 4.735 4.320 0.007 0.000 0.193 19 A C 1.016 178.787 177.584 0.312 0.000 1.464 19 A CA 0.065 52.229 52.037 0.212 0.000 1.095 19 A CB 0.372 19.503 19.000 0.219 0.000 1.405 19 A HN 0.674 nan 8.150 nan 0.000 0.558 20 K N -0.732 119.779 120.400 0.186 0.000 2.464 20 K HA 0.290 4.614 4.320 0.007 0.000 0.206 20 K C 1.662 178.337 176.600 0.125 0.000 1.186 20 K CA 0.909 57.276 56.287 0.133 0.000 0.990 20 K CB 0.124 32.656 32.500 0.053 0.000 1.003 20 K HN 0.220 nan 8.250 nan 0.000 0.562 21 G N -0.624 108.257 108.800 0.134 0.000 2.437 21 G HA2 -0.004 3.960 3.960 0.007 0.000 0.212 21 G HA3 -0.004 3.960 3.960 0.007 0.000 0.212 21 G C -0.135 174.878 174.900 0.188 0.000 1.174 21 G CA 0.467 45.639 45.100 0.119 0.000 0.811 21 G HN 0.242 nan 8.290 nan 0.000 0.537 22 Y N -1.406 118.929 120.300 0.058 0.000 2.625 22 Y HA 0.483 5.037 4.550 0.007 0.000 0.338 22 Y C -0.679 175.245 175.900 0.040 0.000 1.123 22 Y CA -1.505 56.623 58.100 0.046 0.000 1.046 22 Y CB 1.492 39.967 38.460 0.026 0.000 1.299 22 Y HN 0.106 nan 8.280 nan 0.000 0.464 23 R N 1.552 122.080 120.500 0.046 0.000 1.884 23 R HA -0.130 4.214 4.340 0.007 0.000 0.377 23 R C -0.873 175.362 176.300 -0.107 0.000 1.211 23 R CA 0.691 56.677 56.100 -0.190 0.000 1.026 23 R CB -1.219 28.919 30.300 -0.269 0.000 3.052 23 R HN 0.916 nan 8.270 nan 0.000 0.489 24 G N 4.615 113.316 108.800 -0.164 0.000 2.865 24 G HA2 0.191 4.155 3.960 0.007 0.000 0.292 24 G HA3 0.191 4.155 3.960 0.007 0.000 0.292 24 G C -0.005 174.362 174.900 -0.888 0.000 0.800 24 G CA -0.490 44.287 45.100 -0.539 0.000 1.838 24 G HN 0.621 nan 8.290 nan 0.000 0.535 25 Q N 0.615 119.885 119.800 -0.884 0.000 2.394 25 Q HA -0.043 4.301 4.340 0.007 0.000 0.303 25 Q C 1.238 176.922 176.000 -0.527 0.000 1.117 25 Q CA 0.220 55.704 55.803 -0.531 0.000 0.966 25 Q CB 0.829 29.413 28.738 -0.257 0.000 1.275 25 Q HN 0.661 nan 8.270 nan 0.000 0.429 26 R N 0.600 120.961 120.500 -0.232 0.000 2.356 26 R HA 0.093 4.437 4.340 0.007 0.000 0.234 26 R C 0.350 176.630 176.300 -0.034 0.000 0.929 26 R CA -0.007 56.023 56.100 -0.117 0.000 1.084 26 R CB -0.166 30.087 30.300 -0.078 0.000 1.105 26 R HN 0.382 nan 8.270 nan 0.000 0.515 27 S N 1.969 117.655 115.700 -0.024 0.000 2.566 27 S HA 0.005 4.479 4.470 0.007 0.000 0.280 27 S C 1.518 176.180 174.600 0.103 0.000 1.343 27 S CA -0.426 57.804 58.200 0.050 0.000 1.036 27 S CB 0.784 64.032 63.200 0.079 0.000 0.866 27 S HN 0.515 nan 8.310 nan 0.000 0.526 28 R N 2.596 123.140 120.500 0.072 0.000 2.090 28 R HA 0.005 4.349 4.340 0.007 0.000 0.228 28 R C 2.274 178.618 176.300 0.073 0.000 1.110 28 R CA 1.924 58.063 56.100 0.065 0.000 0.973 28 R CB -1.849 28.474 30.300 0.038 0.000 0.869 28 R HN 0.554 nan 8.270 nan 0.000 0.440 29 S N 0.320 116.066 115.700 0.077 0.000 2.387 29 S HA -0.138 4.336 4.470 0.007 0.000 0.226 29 S C 1.828 176.471 174.600 0.071 0.000 1.026 29 S CA 0.625 58.861 58.200 0.060 0.000 0.972 29 S CB -0.499 62.733 63.200 0.053 0.000 0.814 29 S HN 0.519 nan 8.310 nan 0.000 0.477 30 Y N 2.752 123.056 120.300 0.006 0.000 2.030 30 Y HA -0.254 4.300 4.550 0.007 0.000 0.274 30 Y C 2.269 178.174 175.900 0.009 0.000 1.153 30 Y CA 2.327 60.432 58.100 0.009 0.000 1.115 30 Y CB -0.602 37.862 38.460 0.008 0.000 0.969 30 Y HN 0.207 nan 8.280 nan 0.000 0.488 31 R N -0.098 120.476 120.500 0.122 0.000 2.153 31 R HA -0.270 4.074 4.340 0.007 0.000 0.252 31 R C 2.487 178.723 176.300 -0.107 0.000 1.158 31 R CA 2.005 58.114 56.100 0.015 0.000 0.975 31 R CB -0.526 29.845 30.300 0.117 0.000 0.871 31 R HN 0.429 nan 8.270 nan 0.000 0.450 32 R N 0.530 120.985 120.500 -0.074 0.000 2.062 32 R HA -0.031 4.313 4.340 0.007 0.000 0.226 32 R C 2.297 178.536 176.300 -0.103 0.000 1.125 32 R CA 1.201 57.262 56.100 -0.066 0.000 0.966 32 R CB -0.165 30.118 30.300 -0.028 0.000 0.861 32 R HN 0.242 nan 8.270 nan 0.000 0.433 33 A N 1.414 124.150 122.820 -0.139 0.000 1.902 33 A HA -0.200 4.124 4.320 0.007 0.000 0.217 33 A C 2.073 179.543 177.584 -0.189 0.000 1.181 33 A CA 1.630 53.585 52.037 -0.137 0.000 0.623 33 A CB -0.501 18.426 19.000 -0.121 0.000 0.818 33 A HN 0.371 nan 8.150 nan 0.000 0.443 34 K N -0.208 119.978 120.400 -0.356 0.000 2.103 34 K HA -0.221 4.103 4.320 0.007 0.000 0.207 34 K C 2.045 178.546 176.600 -0.165 0.000 1.048 34 K CA 1.730 57.821 56.287 -0.327 0.000 0.930 34 K CB -0.183 31.984 32.500 -0.555 0.000 0.716 34 K HN 0.633 nan 8.250 nan 0.000 0.444 35 E N -0.199 119.918 120.200 -0.140 0.000 2.110 35 E HA -0.201 4.153 4.350 0.007 0.000 0.193 35 E C 1.726 178.302 176.600 -0.039 0.000 0.988 35 E CA 1.023 57.379 56.400 -0.072 0.000 0.804 35 E CB -0.091 29.575 29.700 -0.056 0.000 0.745 35 E HN 0.450 nan 8.360 nan 0.000 0.458 36 A N 0.826 123.621 122.820 -0.042 0.000 1.898 36 A HA -0.033 4.290 4.320 0.007 0.000 0.216 36 A C 1.547 179.135 177.584 0.007 0.000 1.181 36 A CA 0.709 52.741 52.037 -0.009 0.000 0.620 36 A CB -0.502 18.488 19.000 -0.018 0.000 0.819 36 A HN 0.149 nan 8.150 nan 0.000 0.442 40 A N 1.644 124.574 122.820 0.183 0.000 1.841 40 A HA -0.041 4.283 4.320 0.007 0.000 0.214 40 A C 1.945 179.634 177.584 0.176 0.000 1.195 40 A CA 1.131 53.274 52.037 0.176 0.000 0.611 40 A CB -0.581 18.478 19.000 0.097 0.000 0.835 40 A HN 0.133 nan 8.150 nan 0.000 0.443 41 L N -1.929 119.366 121.223 0.121 0.000 1.997 41 L HA -0.287 4.057 4.340 0.007 0.000 0.216 41 L C 2.644 179.587 176.870 0.122 0.000 1.074 41 L CA 2.403 57.301 54.840 0.098 0.000 0.763 41 L CB -0.852 41.235 42.059 0.048 0.000 0.890 41 L HN 0.631 nan 8.230 nan 0.000 0.434 42 Y N -0.319 119.954 120.300 -0.044 0.000 2.070 42 Y HA -0.349 4.204 4.550 0.006 0.000 0.280 42 Y C 2.596 178.425 175.900 -0.118 0.000 1.148 42 Y CA 1.775 59.794 58.100 -0.135 0.000 1.125 42 Y CB -0.626 37.647 38.460 -0.311 0.000 0.975 42 Y HN 0.008 nan 8.280 nan 0.000 0.492 43 Y N 0.792 121.211 120.300 0.198 0.000 2.165 43 Y HA -0.326 4.228 4.550 0.007 0.000 0.286 43 Y C 2.685 178.573 175.900 -0.019 0.000 1.155 43 Y CA 2.126 60.263 58.100 0.062 0.000 1.164 43 Y CB -0.909 37.624 38.460 0.122 0.000 0.978 43 Y HN 0.282 nan 8.280 nan 0.000 0.513 44 Q N -1.448 118.445 119.800 0.154 0.000 1.993 44 Q HA -0.264 4.080 4.340 0.007 0.000 0.202 44 Q C 2.100 178.124 176.000 0.041 0.000 0.984 44 Q CA 1.926 57.782 55.803 0.089 0.000 0.837 44 Q CB -0.695 28.101 28.738 0.096 0.000 0.902 44 Q HN 0.585 nan 8.270 nan 0.000 0.423 45 Y N 1.361 121.609 120.300 -0.088 0.000 2.181 45 Y HA -0.338 4.215 4.550 0.006 0.000 0.284 45 Y C 2.395 178.189 175.900 -0.177 0.000 1.179 45 Y CA 2.015 60.043 58.100 -0.121 0.000 1.179 45 Y CB -0.032 38.348 38.460 -0.134 0.000 0.973 45 Y HN -0.044 nan 8.280 nan 0.000 0.519 46 R N -0.125 120.269 120.500 -0.176 0.000 2.090 46 R HA -0.133 4.211 4.340 0.007 0.000 0.228 46 R C 1.691 177.871 176.300 -0.199 0.000 1.110 46 R CA 1.723 57.660 56.100 -0.271 0.000 0.973 46 R CB -0.227 29.827 30.300 -0.410 0.000 0.869 46 R HN 0.319 nan 8.270 nan 0.000 0.440 47 D N -0.042 120.284 120.400 -0.123 0.000 2.144 47 D HA -0.156 4.487 4.640 0.007 0.000 0.199 47 D C 1.832 178.057 176.300 -0.125 0.000 0.984 47 D CA 0.871 54.817 54.000 -0.091 0.000 0.834 47 D CB -0.145 40.633 40.800 -0.035 0.000 0.955 47 D HN 0.192 nan 8.370 nan 0.000 0.465 48 R N 0.715 121.125 120.500 -0.150 0.000 2.070 48 R HA -0.125 4.219 4.340 0.007 0.000 0.232 48 R C 1.935 178.116 176.300 -0.199 0.000 1.138 48 R CA 1.163 57.168 56.100 -0.157 0.000 0.936 48 R CB 0.125 30.317 30.300 -0.180 0.000 0.839 48 R HN 0.001 nan 8.270 nan 0.000 0.429 49 K N 0.679 120.896 120.400 -0.306 0.000 2.063 49 K HA -0.163 4.161 4.320 0.007 0.000 0.208 49 K C 2.189 178.674 176.600 -0.191 0.000 1.048 49 K CA 1.217 57.337 56.287 -0.278 0.000 0.928 49 K CB -0.442 31.840 32.500 -0.364 0.000 0.713 49 K HN 0.310 nan 8.250 nan 0.000 0.442 50 L N 0.251 121.365 121.223 -0.181 0.000 2.072 50 L HA -0.095 4.249 4.340 0.007 0.000 0.205 50 L C 2.832 179.586 176.870 -0.193 0.000 1.079 50 L CA 0.930 55.674 54.840 -0.160 0.000 0.752 50 L CB -0.318 41.660 42.059 -0.135 0.000 0.906 50 L HN 0.180 nan 8.230 nan 0.000 0.436 51 R N 0.838 121.221 120.500 -0.195 0.000 2.081 51 R HA -0.226 4.118 4.340 0.007 0.000 0.235 51 R C 2.341 178.461 176.300 -0.301 0.000 1.131 51 R CA 1.687 57.626 56.100 -0.268 0.000 0.960 51 R CB -0.120 30.078 30.300 -0.171 0.000 0.856 51 R HN 0.148 nan 8.270 nan 0.000 0.436 52 K N 0.197 120.513 120.400 -0.139 0.000 2.283 52 K HA -0.152 4.171 4.320 0.007 0.000 0.202 52 K C 2.123 178.660 176.600 -0.105 0.000 1.048 52 K CA 1.083 57.344 56.287 -0.044 0.000 0.948 52 K CB -0.005 32.471 32.500 -0.039 0.000 0.742 52 K HN 0.128 nan 8.250 nan 0.000 0.458 53 R N 0.731 121.135 120.500 -0.159 0.000 2.100 53 R HA -0.060 4.284 4.340 0.007 0.000 0.220 53 R C 1.534 177.712 176.300 -0.204 0.000 1.091 53 R CA 1.162 57.172 56.100 -0.149 0.000 0.986 53 R CB 0.098 30.319 30.300 -0.131 0.000 0.888 53 R HN 0.270 nan 8.270 nan 0.000 0.444 54 E N -0.283 119.738 120.200 -0.298 0.000 2.118 54 E HA -0.196 4.158 4.350 0.007 0.000 0.195 54 E C 1.692 178.034 176.600 -0.429 0.000 0.992 54 E CA 1.357 57.532 56.400 -0.374 0.000 0.804 54 E CB -0.111 29.291 29.700 -0.497 0.000 0.741 54 E HN 0.241 nan 8.360 nan 0.000 0.458 55 F N 0.854 120.544 119.950 -0.433 0.000 2.060 55 F HA -0.061 4.470 4.527 0.006 0.000 0.295 55 F C 2.496 177.728 175.800 -0.947 0.000 1.120 55 F CA 1.020 58.519 58.000 -0.837 0.000 1.205 55 F CB -0.704 37.783 39.000 -0.855 0.000 0.986 55 F HN -0.129 nan 8.300 nan 0.000 0.470 56 R N 0.424 120.704 120.500 -0.367 0.000 2.154 56 R HA -0.197 4.147 4.340 0.007 0.000 0.248 56 R C 2.367 178.603 176.300 -0.107 0.000 1.155 56 R CA 1.374 57.365 56.100 -0.182 0.000 0.979 56 R CB -0.115 30.150 30.300 -0.057 0.000 0.869 56 R HN 0.217 nan 8.270 nan 0.000 0.452 57 R N -0.014 120.394 120.500 -0.154 0.000 2.066 57 R HA -0.144 4.200 4.340 0.007 0.000 0.232 57 R C 2.316 178.591 176.300 -0.043 0.000 1.131 57 R CA 1.276 57.316 56.100 -0.101 0.000 0.955 57 R CB -0.463 29.764 30.300 -0.121 0.000 0.851 57 R HN 0.222 nan 8.270 nan 0.000 0.432 58 L N -0.092 121.093 121.223 -0.063 0.000 2.109 58 L HA -0.062 4.282 4.340 0.007 0.000 0.207 58 L C 1.842 178.944 176.870 0.386 0.000 1.086 58 L CA 1.444 56.343 54.840 0.099 0.000 0.760 58 L CB -0.439 41.666 42.059 0.075 0.000 0.910 58 L HN 0.232 nan 8.230 nan 0.000 0.437 59 W N -0.396 120.938 121.300 0.057 0.000 2.338 59 W HA -0.256 4.407 4.660 0.006 0.000 0.304 59 W C 2.334 178.887 176.519 0.056 0.000 1.212 59 W CA 0.673 58.053 57.345 0.058 0.000 1.264 59 W CB -0.143 29.359 29.460 0.069 0.000 1.142 59 W HN 0.154 nan 8.180 nan 0.000 0.512 60 I N -0.206 120.507 120.570 0.238 0.000 2.406 60 I HA -0.172 4.002 4.170 0.007 0.000 0.249 60 I C 2.611 178.751 176.117 0.039 0.000 1.122 60 I CA 0.928 62.213 61.300 -0.025 0.000 1.431 60 I CB -0.737 37.018 38.000 -0.409 0.000 1.087 60 I HN -0.112 nan 8.210 nan 0.000 0.424 61 A N 1.097 123.954 122.820 0.062 0.000 1.902 61 A HA -0.259 4.065 4.320 0.007 0.000 0.217 61 A C 2.350 179.994 177.584 0.099 0.000 1.181 61 A CA 2.027 54.102 52.037 0.064 0.000 0.623 61 A CB -0.536 18.495 19.000 0.052 0.000 0.818 61 A HN 0.328 nan 8.150 nan 0.000 0.443 62 R N -0.057 120.524 120.500 0.135 0.000 2.062 62 R HA 0.034 4.378 4.340 0.007 0.000 0.229 62 R C 1.876 178.224 176.300 0.080 0.000 1.128 62 R CA 1.650 57.809 56.100 0.098 0.000 0.960 62 R CB -0.564 29.802 30.300 0.110 0.000 0.855 62 R HN 0.506 nan 8.270 nan 0.000 0.432 63 I N 0.960 121.621 120.570 0.152 0.000 2.163 63 I HA -0.294 3.880 4.170 0.007 0.000 0.243 63 I C 2.099 178.343 176.117 0.211 0.000 1.085 63 I CA 1.682 63.104 61.300 0.203 0.000 1.347 63 I CB -0.518 37.731 38.000 0.416 0.000 1.044 63 I HN 0.366 nan 8.210 nan 0.000 0.408 64 N N 1.273 120.134 118.700 0.268 0.000 2.043 64 N HA -0.209 4.535 4.740 0.007 0.000 0.193 64 N C 1.855 177.441 175.510 0.127 0.000 1.037 64 N CA 2.005 55.191 53.050 0.226 0.000 0.851 64 N CB -0.200 38.410 38.487 0.205 0.000 1.027 64 N HN 0.315 nan 8.380 nan 0.000 0.422 65 A N -0.122 122.757 122.820 0.099 0.000 2.032 65 A HA -0.040 4.284 4.320 0.007 0.000 0.221 65 A C 2.262 179.886 177.584 0.066 0.000 1.165 65 A CA 2.017 54.095 52.037 0.068 0.000 0.645 65 A CB -1.124 17.906 19.000 0.050 0.000 0.807 65 A HN 0.512 nan 8.150 nan 0.000 0.453 66 A N -0.299 122.558 122.820 0.063 0.000 1.898 66 A HA 0.096 4.420 4.320 0.007 0.000 0.214 66 A C 2.056 179.767 177.584 0.213 0.000 1.183 66 A CA 1.580 53.673 52.037 0.093 0.000 0.622 66 A CB -0.896 18.075 19.000 -0.049 0.000 0.824 66 A HN 1.106 nan 8.150 nan 0.000 0.444 67 V N -2.518 117.456 119.914 0.101 0.000 3.573 67 V HA 0.105 4.229 4.120 0.007 0.000 0.270 67 V C 1.997 178.168 176.094 0.128 0.000 1.221 67 V CA 1.370 63.702 62.300 0.053 0.000 1.163 67 V CB -0.897 30.785 31.823 -0.235 0.000 0.847 67 V HN 0.372 nan 8.190 nan 0.000 0.468 68 R N 2.396 122.963 120.500 0.112 0.000 2.070 68 R HA 0.044 4.388 4.340 0.007 0.000 0.232 68 R C 2.265 178.599 176.300 0.058 0.000 1.138 68 R CA 2.236 58.381 56.100 0.076 0.000 0.936 68 R CB -1.304 29.029 30.300 0.056 0.000 0.839 68 R HN 0.503 nan 8.270 nan 0.000 0.429 69 A N -1.039 121.797 122.820 0.027 0.000 2.194 69 A HA -0.163 4.161 4.320 0.007 0.000 0.220 69 A C 1.260 178.730 177.584 -0.191 0.000 1.162 69 A CA 1.342 53.317 52.037 -0.104 0.000 0.674 69 A CB -0.655 18.229 19.000 -0.193 0.000 0.789 69 A HN 0.548 nan 8.150 nan 0.000 0.470 70 Y N -1.039 119.247 120.300 -0.022 0.000 2.485 70 Y HA 0.382 4.935 4.550 0.006 0.000 0.260 70 Y C 1.566 177.448 175.900 -0.029 0.000 1.173 70 Y CA 0.138 58.217 58.100 -0.036 0.000 1.252 70 Y CB 0.140 38.556 38.460 -0.074 0.000 1.123 70 Y HN 0.396 nan 8.280 nan 0.000 0.524 71 G N 1.109 109.966 108.800 0.095 0.000 2.248 71 G HA2 -0.244 3.720 3.960 0.007 0.000 0.263 71 G HA3 -0.244 3.720 3.960 0.007 0.000 0.263 71 G C -0.625 174.315 174.900 0.067 0.000 1.082 71 G CA 0.140 45.278 45.100 0.064 0.000 0.863 71 G HN 0.305 nan 8.290 nan 0.000 0.495 72 L N -0.826 120.439 121.223 0.071 0.000 2.600 72 L HA 0.682 5.026 4.340 0.007 0.000 0.257 72 L C -0.523 176.390 176.870 0.071 0.000 1.048 72 L CA -1.263 53.615 54.840 0.064 0.000 0.869 72 L CB 2.204 44.290 42.059 0.045 0.000 1.482 72 L HN 0.370 nan 8.230 nan 0.000 0.408 73 N N -1.281 117.474 118.700 0.090 0.000 2.321 73 N HA 0.207 4.951 4.740 0.007 0.000 0.290 73 N C 0.246 175.858 175.510 0.170 0.000 1.212 73 N CA -0.917 52.209 53.050 0.127 0.000 0.767 73 N CB 0.525 39.086 38.487 0.123 0.000 1.494 73 N HN 0.624 nan 8.380 nan 0.000 0.479 74 Y N 1.302 121.678 120.300 0.125 0.000 2.132 74 Y HA -0.322 4.231 4.550 0.005 0.000 0.280 74 Y C 1.745 177.749 175.900 0.174 0.000 1.193 74 Y CA 2.727 60.933 58.100 0.176 0.000 1.157 74 Y CB -0.470 38.075 38.460 0.142 0.000 0.966 74 Y HN 0.582 nan 8.280 nan 0.000 0.511 75 S N -0.788 115.027 115.700 0.191 0.000 2.356 75 S HA -0.211 4.263 4.470 0.007 0.000 0.223 75 S C 1.871 176.474 174.600 0.005 0.000 1.032 75 S CA 1.879 60.141 58.200 0.104 0.000 1.005 75 S CB -0.761 62.530 63.200 0.152 0.000 0.867 75 S HN 0.610 nan 8.310 nan 0.000 0.449 76 T N 1.549 116.130 114.554 0.046 0.000 2.904 76 T HA 0.058 4.412 4.350 0.007 0.000 0.267 76 T C 1.383 176.113 174.700 0.050 0.000 1.059 76 T CA 0.642 62.766 62.100 0.041 0.000 1.137 76 T CB -0.324 68.581 68.868 0.062 0.000 0.879 76 T HN 0.362 nan 8.240 nan 0.000 0.467 77 F N 1.557 121.427 119.950 -0.135 0.000 2.234 77 F HA 0.069 4.599 4.527 0.005 0.000 0.299 77 F C 1.760 177.438 175.800 -0.203 0.000 1.087 77 F CA 0.281 58.183 58.000 -0.162 0.000 1.340 77 F CB -0.298 38.608 39.000 -0.156 0.000 1.031 77 F HN 0.026 nan 8.300 nan 0.000 0.500 78 I N 0.356 120.738 120.570 -0.313 0.000 2.206 78 I HA -0.216 3.958 4.170 0.007 0.000 0.239 78 I C 1.802 177.775 176.117 -0.240 0.000 1.078 78 I CA 1.006 62.078 61.300 -0.381 0.000 1.367 78 I CB -1.356 36.408 38.000 -0.393 0.000 1.078 78 I HN 0.115 nan 8.210 nan 0.000 0.413 79 N N 1.120 119.733 118.700 -0.146 0.000 2.635 79 N HA -0.082 4.662 4.740 0.007 0.000 0.191 79 N C 1.677 177.129 175.510 -0.097 0.000 1.155 79 N CA 1.025 54.020 53.050 -0.093 0.000 0.927 79 N CB 0.075 38.535 38.487 -0.045 0.000 0.976 79 N HN 0.441 nan 8.380 nan 0.000 0.448 80 G N 0.266 108.986 108.800 -0.133 0.000 2.559 80 G HA2 0.030 3.994 3.960 0.007 0.000 0.209 80 G HA3 0.030 3.994 3.960 0.007 0.000 0.209 80 G C 1.629 176.424 174.900 -0.176 0.000 1.151 80 G CA -0.197 44.833 45.100 -0.117 0.000 0.824 80 G HN 0.125 nan 8.290 nan 0.000 0.543 81 L N 0.362 121.405 121.223 -0.301 0.000 2.079 81 L HA -0.068 4.276 4.340 0.007 0.000 0.210 81 L C 2.839 179.587 176.870 -0.204 0.000 1.081 81 L CA 1.242 55.883 54.840 -0.331 0.000 0.752 81 L CB -0.175 41.581 42.059 -0.505 0.000 0.896 81 L HN 0.139 nan 8.230 nan 0.000 0.433 82 K N -0.050 120.248 120.400 -0.169 0.000 2.211 82 K HA -0.121 4.203 4.320 0.007 0.000 0.203 82 K C 1.636 178.185 176.600 -0.085 0.000 1.050 82 K CA 0.954 57.173 56.287 -0.112 0.000 0.945 82 K CB 0.036 32.481 32.500 -0.091 0.000 0.732 82 K HN 0.273 nan 8.250 nan 0.000 0.451 83 K N -0.245 120.105 120.400 -0.084 0.000 2.417 83 K HA 0.125 4.449 4.320 0.007 0.000 0.196 83 K C 1.086 177.649 176.600 -0.062 0.000 1.023 83 K CA 0.183 56.432 56.287 -0.062 0.000 1.122 83 K CB 0.798 33.267 32.500 -0.052 0.000 0.850 83 K HN 0.048 nan 8.250 nan 0.000 0.521 84 A N 0.343 123.115 122.820 -0.079 0.000 2.382 84 A HA 0.318 4.642 4.320 0.007 0.000 0.228 84 A C 1.151 178.694 177.584 -0.069 0.000 1.217 84 A CA 0.408 52.401 52.037 -0.073 0.000 0.923 84 A CB 0.273 19.219 19.000 -0.090 0.000 0.979 84 A HN 0.274 nan 8.150 nan 0.000 0.515 85 G N -0.015 108.742 108.800 -0.071 0.000 2.182 85 G HA2 -0.200 3.764 3.960 0.007 0.000 0.248 85 G HA3 -0.200 3.764 3.960 0.007 0.000 0.248 85 G C -0.096 174.763 174.900 -0.068 0.000 1.042 85 G CA 0.336 45.399 45.100 -0.061 0.000 0.775 85 G HN 0.482 nan 8.290 nan 0.000 0.501 86 I N 0.174 120.689 120.570 -0.092 0.000 2.330 86 I HA 0.345 4.519 4.170 0.007 0.000 0.289 86 I C 0.198 176.257 176.117 -0.097 0.000 1.001 86 I CA -0.651 60.590 61.300 -0.098 0.000 1.193 86 I CB 1.625 39.546 38.000 -0.131 0.000 1.345 86 I HN 0.062 nan 8.210 nan 0.000 0.461 87 E N 7.621 127.779 120.200 -0.070 0.000 2.136 87 E HA 0.488 4.841 4.350 0.007 0.000 0.246 87 E C -1.332 175.238 176.600 -0.050 0.000 1.017 87 E CA -0.045 56.321 56.400 -0.058 0.000 0.883 87 E CB 0.301 29.976 29.700 -0.040 0.000 1.199 87 E HN 0.448 nan 8.360 nan 0.000 0.447 88 L N 2.176 123.362 121.223 -0.061 0.000 2.401 88 L HA 0.507 4.851 4.340 0.007 0.000 0.266 88 L C -0.367 176.485 176.870 -0.030 0.000 0.991 88 L CA -1.301 53.513 54.840 -0.043 0.000 0.818 88 L CB 2.048 44.082 42.059 -0.041 0.000 1.321 88 L HN 0.228 nan 8.230 nan 0.000 0.413 89 D N 0.907 121.299 120.400 -0.013 0.000 2.313 89 D HA 0.212 4.856 4.640 0.007 0.000 0.247 89 D C 1.007 177.310 176.300 0.005 0.000 1.094 89 D CA -0.367 53.640 54.000 0.011 0.000 0.925 89 D CB 1.337 42.148 40.800 0.019 0.000 1.188 89 D HN 0.374 nan 8.370 nan 0.000 0.430 90 R N 0.943 121.481 120.500 0.063 0.000 2.127 90 R HA -0.178 4.166 4.340 0.007 0.000 0.238 90 R C 1.854 177.991 176.300 -0.272 0.000 1.134 90 R CA 1.300 57.438 56.100 0.063 0.000 0.975 90 R CB -0.099 30.368 30.300 0.278 0.000 0.865 90 R HN 0.514 nan 8.270 nan 0.000 0.447 91 K N 0.238 120.472 120.400 -0.277 0.000 2.217 91 K HA -0.042 4.281 4.320 0.007 0.000 0.202 91 K C 1.880 178.201 176.600 -0.465 0.000 1.051 91 K CA 1.145 57.047 56.287 -0.643 0.000 0.952 91 K CB -0.087 32.369 32.500 -0.073 0.000 0.736 91 K HN 0.151 nan 8.250 nan 0.000 0.453 92 I N 0.963 121.398 120.570 -0.225 0.000 2.277 92 I HA -0.202 3.972 4.170 0.007 0.000 0.243 92 I C 2.074 178.110 176.117 -0.135 0.000 1.094 92 I CA 0.462 61.673 61.300 -0.150 0.000 1.393 92 I CB -0.203 37.756 38.000 -0.069 0.000 1.078 92 I HN 0.074 nan 8.210 nan 0.000 0.417 93 L N 1.099 122.277 121.223 -0.076 0.000 1.956 93 L HA -0.269 4.075 4.340 0.007 0.000 0.216 93 L C 2.898 179.700 176.870 -0.112 0.000 1.073 93 L CA 2.555 57.425 54.840 0.050 0.000 0.762 93 L CB -1.910 40.254 42.059 0.175 0.000 0.889 93 L HN 0.259 nan 8.230 nan 0.000 0.433 94 A N -0.847 121.808 122.820 -0.276 0.000 1.958 94 A HA -0.241 4.082 4.320 0.007 0.000 0.221 94 A C 1.325 178.654 177.584 -0.426 0.000 1.178 94 A CA 1.532 53.325 52.037 -0.408 0.000 0.642 94 A CB -0.857 17.723 19.000 -0.700 0.000 0.816 94 A HN 0.530 nan 8.150 nan 0.000 0.453 98 V N -0.029 119.749 119.914 -0.228 0.000 3.484 98 V HA 0.170 4.294 4.120 0.007 0.000 0.252 98 V C 2.055 178.101 176.094 -0.080 0.000 1.282 98 V CA 1.323 63.545 62.300 -0.129 0.000 1.104 98 V CB 0.179 31.938 31.823 -0.108 0.000 0.868 98 V HN 0.528 nan 8.190 nan 0.000 0.457 99 R N 0.766 121.218 120.500 -0.081 0.000 2.075 99 R HA -0.022 4.322 4.340 0.007 0.000 0.226 99 R C 0.563 176.850 176.300 -0.022 0.000 1.114 99 R CA 1.628 57.700 56.100 -0.047 0.000 0.972 99 R CB 0.302 30.572 30.300 -0.050 0.000 0.869 99 R HN 0.411 nan 8.270 nan 0.000 0.437 100 D N -0.724 119.669 120.400 -0.011 0.000 2.517 100 D HA 0.198 4.842 4.640 0.007 0.000 0.263 100 D C -2.176 174.162 176.300 0.063 0.000 1.233 100 D CA -2.073 51.941 54.000 0.023 0.000 0.849 100 D CB 1.559 42.375 40.800 0.027 0.000 1.261 100 D HN -0.077 nan 8.370 nan 0.000 0.516 101 P HA -0.199 nan 4.420 nan 0.000 0.216 101 P C 1.491 178.891 177.300 0.167 0.000 1.150 101 P CA 1.470 64.639 63.100 0.116 0.000 0.843 101 P CB 0.235 31.981 31.700 0.076 0.000 0.787 102 Q N -0.920 118.944 119.800 0.106 0.000 2.123 102 Q HA -0.048 4.296 4.340 0.007 0.000 0.199 102 Q C 2.106 178.149 176.000 0.071 0.000 0.966 102 Q CA 1.497 57.353 55.803 0.089 0.000 0.845 102 Q CB -1.106 27.667 28.738 0.058 0.000 0.907 102 Q HN 0.092 nan 8.270 nan 0.000 0.439 103 A N 1.168 124.032 122.820 0.073 0.000 1.902 103 A HA -0.152 4.172 4.320 0.007 0.000 0.217 103 A C 1.906 179.526 177.584 0.060 0.000 1.181 103 A CA 1.186 53.255 52.037 0.053 0.000 0.623 103 A CB -0.900 18.132 19.000 0.053 0.000 0.818 103 A HN 0.488 nan 8.150 nan 0.000 0.443 104 F N 0.984 120.913 119.950 -0.035 0.000 2.161 104 F HA -0.193 4.337 4.527 0.006 0.000 0.300 104 F C 2.116 177.844 175.800 -0.121 0.000 1.089 104 F CA 2.110 60.075 58.000 -0.059 0.000 1.282 104 F CB -0.335 38.626 39.000 -0.066 0.000 1.010 104 F HN 0.466 nan 8.300 nan 0.000 0.485 105 E N -0.251 119.853 120.200 -0.160 0.000 2.085 105 E HA -0.276 4.078 4.350 0.007 0.000 0.194 105 E C 2.170 178.606 176.600 -0.273 0.000 0.994 105 E CA 1.587 57.817 56.400 -0.283 0.000 0.801 105 E CB -0.188 29.520 29.700 0.012 0.000 0.743 105 E HN 0.621 nan 8.360 nan 0.000 0.453 106 Q N -0.046 119.664 119.800 -0.151 0.000 2.002 106 Q HA -0.189 4.155 4.340 0.007 0.000 0.204 106 Q C 2.402 178.313 176.000 -0.149 0.000 0.988 106 Q CA 2.048 57.784 55.803 -0.111 0.000 0.843 106 Q CB -0.188 28.514 28.738 -0.060 0.000 0.908 106 Q HN 0.236 nan 8.270 nan 0.000 0.420 107 V N 0.711 120.520 119.914 -0.175 0.000 2.278 107 V HA -0.291 3.833 4.120 0.007 0.000 0.251 107 V C 2.350 178.360 176.094 -0.140 0.000 1.062 107 V CA 1.828 64.039 62.300 -0.149 0.000 1.038 107 V CB -0.796 30.950 31.823 -0.128 0.000 0.646 107 V HN 0.209 nan 8.190 nan 0.000 0.447 108 V N 0.532 120.267 119.914 -0.298 0.000 2.255 108 V HA -0.279 3.845 4.120 0.007 0.000 0.247 108 V C 2.347 178.346 176.094 -0.159 0.000 1.051 108 V CA 2.349 64.483 62.300 -0.278 0.000 1.018 108 V CB -0.976 30.384 31.823 -0.771 0.000 0.641 108 V HN 0.560 nan 8.190 nan 0.000 0.445 109 N N 0.229 118.829 118.700 -0.167 0.000 2.069 109 N HA -0.184 4.560 4.740 0.007 0.000 0.191 109 N C 1.867 177.343 175.510 -0.057 0.000 1.031 109 N CA 1.227 54.230 53.050 -0.079 0.000 0.852 109 N CB -0.437 38.016 38.487 -0.057 0.000 1.018 109 N HN 0.313 nan 8.380 nan 0.000 0.423 110 K N 1.284 121.644 120.400 -0.068 0.000 2.360 110 K HA 0.001 4.325 4.320 0.007 0.000 0.201 110 K C 1.583 178.150 176.600 -0.056 0.000 1.046 110 K CA 0.353 56.605 56.287 -0.057 0.000 0.945 110 K CB -0.017 32.444 32.500 -0.065 0.000 0.750 110 K HN 0.032 nan 8.250 nan 0.000 0.464 111 V N 0.288 120.171 119.914 -0.052 0.000 2.685 111 V HA -0.048 4.076 4.120 0.007 0.000 0.244 111 V C 2.137 178.220 176.094 -0.018 0.000 1.054 111 V CA 0.954 63.228 62.300 -0.043 0.000 1.076 111 V CB -0.125 31.685 31.823 -0.022 0.000 0.725 111 V HN 0.207 nan 8.190 nan 0.000 0.467 112 K N 0.050 120.444 120.400 -0.010 0.000 2.147 112 K HA -0.179 4.145 4.320 0.007 0.000 0.205 112 K C 2.052 178.649 176.600 -0.006 0.000 1.049 112 K CA 1.442 57.729 56.287 0.001 0.000 0.936 112 K CB -0.038 32.466 32.500 0.007 0.000 0.722 112 K HN 0.566 nan 8.250 nan 0.000 0.446 113 E N 0.310 120.501 120.200 -0.015 0.000 2.047 113 E HA -0.148 4.206 4.350 0.007 0.000 0.191 113 E C 2.023 178.612 176.600 -0.018 0.000 0.987 113 E CA 0.963 57.354 56.400 -0.015 0.000 0.799 113 E CB -0.063 29.625 29.700 -0.020 0.000 0.752 113 E HN 0.281 nan 8.360 nan 0.000 0.449 114 A N 0.960 123.765 122.820 -0.026 0.000 1.972 114 A HA -0.136 4.188 4.320 0.007 0.000 0.219 114 A C 2.123 179.693 177.584 -0.023 0.000 1.169 114 A CA 1.021 53.041 52.037 -0.030 0.000 0.635 114 A CB -0.429 18.544 19.000 -0.044 0.000 0.810 114 A HN 0.091 nan 8.150 nan 0.000 0.446 115 L N -1.004 120.208 121.223 -0.018 0.000 2.022 115 L HA -0.073 4.271 4.340 0.007 0.000 0.204 115 L C 1.063 177.930 176.870 -0.005 0.000 1.076 115 L CA 0.615 55.448 54.840 -0.011 0.000 0.749 115 L CB -0.411 41.647 42.059 -0.003 0.000 0.903 115 L HN 0.358 nan 8.230 nan 0.000 0.439 116 Q N 0.994 120.793 119.800 -0.002 0.000 2.409 116 Q HA 0.206 4.550 4.340 0.007 0.000 0.240 116 Q C -1.312 174.686 176.000 -0.003 0.000 1.226 116 Q CA -0.029 55.774 55.803 0.001 0.000 0.895 116 Q CB 0.559 29.300 28.738 0.005 0.000 1.491 116 Q HN 0.098 nan 8.270 nan 0.000 0.509 117 V N 3.274 123.186 119.914 -0.004 0.000 2.555 117 V HA 0.257 4.381 4.120 0.007 0.000 0.283 117 V C -0.636 175.456 176.094 -0.004 0.000 1.020 117 V CA -0.746 61.551 62.300 -0.005 0.000 0.883 117 V CB 1.434 33.252 31.823 -0.008 0.000 1.030 117 V HN 0.648 nan 8.190 nan 0.000 0.448 118 Q N 0.000 119.798 119.800 -0.003 0.000 2.315 118 Q HA 0.000 4.344 4.340 0.007 0.000 0.214 118 Q CA 0.000 55.802 55.803 -0.002 0.000 1.022 118 Q CB 0.000 28.738 28.738 -0.001 0.000 1.108 118 Q HN 0.000 nan 8.270 nan 0.000 0.481