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 2w9e_1_A DATA FIRST_RESID 125 DATA SEQUENCE LGGYMLGSAM SRPIIHFGSD YEDRYYRENM HRYPNQVYYR PMDEYSNQNN DATA SEQUENCE FVHDcVNITI KQHTVTTTTK GENFTETDVK MMERVVEQMc ITQYERESQ 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 125 L HA 0.000 nan 4.340 nan 0.000 0.249 125 L C 0.000 177.055 176.870 0.309 0.000 1.165 125 L CA 0.000 54.965 54.840 0.208 0.000 0.813 125 L CB 0.000 42.131 42.059 0.120 0.000 0.961 126 G N -0.166 108.773 108.800 0.232 0.000 2.563 126 G HA2 0.401 4.362 3.960 0.001 0.000 0.295 126 G HA3 0.401 4.362 3.960 0.001 0.000 0.295 126 G C 1.088 175.890 174.900 -0.163 0.000 0.874 126 G CA 0.810 45.945 45.100 0.058 0.000 1.642 126 G HN 0.670 nan 8.290 nan 0.000 0.483 127 G N 1.025 109.712 108.800 -0.189 0.000 2.184 127 G HA2 -0.222 3.738 3.960 0.001 0.000 0.206 127 G HA3 -0.222 3.738 3.960 0.001 0.000 0.206 127 G C 0.058 174.704 174.900 -0.424 0.000 0.995 127 G CA -0.152 44.739 45.100 -0.348 0.000 0.651 127 G HN 0.669 nan 8.290 nan 0.000 0.511 128 Y N 0.145 120.439 120.300 -0.011 0.000 2.457 128 Y HA 0.793 5.343 4.550 0.001 0.000 0.333 128 Y C 0.931 176.776 175.900 -0.091 0.000 1.119 128 Y CA -1.015 57.063 58.100 -0.035 0.000 1.143 128 Y CB 1.169 39.654 38.460 0.040 0.000 1.230 128 Y HN 0.100 nan 8.280 nan 0.000 0.469 129 M N 2.560 122.081 119.600 -0.131 0.000 2.444 129 M HA 0.416 4.896 4.480 0.001 0.000 0.319 129 M C -1.311 174.803 176.300 -0.309 0.000 1.183 129 M CA -0.856 54.265 55.300 -0.299 0.000 1.032 129 M CB 1.410 33.655 32.600 -0.591 0.000 1.569 129 M HN 0.507 nan 8.290 nan 0.000 0.468 130 L N 1.386 122.508 121.223 -0.168 0.000 2.343 130 L HA 0.669 5.010 4.340 0.001 0.000 0.278 130 L C -0.067 176.803 176.870 -0.000 0.000 0.996 130 L CA -0.040 54.679 54.840 -0.203 0.000 0.831 130 L CB 1.319 43.191 42.059 -0.312 0.000 1.232 130 L HN 0.704 nan 8.230 nan 0.000 0.413 131 G N 2.613 111.529 108.800 0.194 0.000 2.606 131 G HA2 0.404 4.365 3.960 0.001 0.000 0.252 131 G HA3 0.404 4.365 3.960 0.001 0.000 0.252 131 G C -0.089 174.841 174.900 0.050 0.000 1.206 131 G CA 0.063 45.293 45.100 0.217 0.000 0.861 131 G HN 0.866 nan 8.290 nan 0.000 0.561 132 S N -0.189 115.538 115.700 0.045 0.000 2.617 132 S HA 0.582 5.053 4.470 0.001 0.000 0.259 132 S C 0.652 175.254 174.600 0.004 0.000 1.301 132 S CA -0.077 58.131 58.200 0.014 0.000 0.984 132 S CB 0.976 64.187 63.200 0.018 0.000 0.954 132 S HN 1.392 nan 8.310 nan 0.000 0.572 133 A N 1.409 124.229 122.820 0.000 0.000 2.462 133 A HA 0.535 4.855 4.320 0.001 0.000 0.243 133 A C 0.264 177.852 177.584 0.005 0.000 1.076 133 A CA -0.522 51.515 52.037 0.000 0.000 0.773 133 A CB -0.512 18.490 19.000 0.004 0.000 1.010 133 A HN 1.014 nan 8.150 nan 0.000 0.493 134 M N 1.467 121.071 119.600 0.007 0.000 2.591 134 M HA 0.618 5.098 4.480 0.001 0.000 0.306 134 M C -0.185 176.126 176.300 0.018 0.000 1.190 134 M CA -0.541 54.766 55.300 0.011 0.000 0.889 134 M CB 2.061 34.667 32.600 0.010 0.000 1.728 134 M HN 0.653 nan 8.290 nan 0.000 0.458 135 S N 1.398 117.111 115.700 0.020 0.000 2.516 135 S HA 0.279 4.749 4.470 0.001 0.000 0.282 135 S C -0.041 174.584 174.600 0.041 0.000 1.286 135 S CA -0.601 57.615 58.200 0.028 0.000 1.066 135 S CB 0.151 63.366 63.200 0.025 0.000 0.884 135 S HN 0.791 nan 8.310 nan 0.000 0.491 136 R N 3.743 124.277 120.500 0.056 0.000 2.458 136 R HA 0.166 4.507 4.340 0.001 0.000 0.303 136 R C -1.757 174.609 176.300 0.109 0.000 1.013 136 R CA -1.078 55.078 56.100 0.093 0.000 1.026 136 R CB -0.084 30.287 30.300 0.117 0.000 0.948 136 R HN 0.591 nan 8.270 nan 0.000 0.417 137 P HA 0.030 nan 4.420 nan 0.000 0.271 137 P C -0.300 177.074 177.300 0.123 0.000 1.233 137 P CA -0.118 63.028 63.100 0.076 0.000 0.789 137 P CB 0.668 32.383 31.700 0.026 0.000 0.951 138 I N 1.831 122.426 120.570 0.041 0.000 2.365 138 I HA 0.217 4.388 4.170 0.001 0.000 0.291 138 I C 0.700 176.613 176.117 -0.339 0.000 1.004 138 I CA -0.672 60.613 61.300 -0.026 0.000 1.311 138 I CB 0.290 38.251 38.000 -0.066 0.000 1.401 138 I HN 0.212 nan 8.210 nan 0.000 0.491 139 I N 6.369 126.526 120.570 -0.689 0.000 2.412 139 I HA 0.275 4.445 4.170 0.001 0.000 0.296 139 I C 0.270 175.776 176.117 -1.019 0.000 0.987 139 I CA -0.269 60.498 61.300 -0.889 0.000 1.180 139 I CB 0.866 38.225 38.000 -1.067 0.000 1.340 139 I HN 0.335 nan 8.210 nan 0.000 0.455 140 H N 6.242 124.922 119.070 -0.650 0.000 2.466 140 H HA 0.336 4.893 4.556 0.001 0.000 0.338 140 H C -0.300 174.696 175.328 -0.554 0.000 1.091 140 H CA -0.176 55.631 56.048 -0.401 0.000 1.207 140 H CB 1.459 31.120 29.762 -0.168 0.000 1.466 140 H HN 0.524 nan 8.280 nan 0.000 0.493 141 F N -0.250 119.751 119.950 0.085 0.000 2.724 141 F HA 0.221 4.749 4.527 0.000 0.000 0.306 141 F C 1.743 177.577 175.800 0.057 0.000 1.100 141 F CA 0.315 58.342 58.000 0.045 0.000 1.255 141 F CB 0.967 39.987 39.000 0.034 0.000 1.072 141 F HN 0.825 nan 8.300 nan 0.000 0.589 142 G N 1.402 110.339 108.800 0.229 0.000 2.132 142 G HA2 -0.152 3.809 3.960 0.001 0.000 0.228 142 G HA3 -0.152 3.809 3.960 0.001 0.000 0.228 142 G C -0.032 174.961 174.900 0.154 0.000 1.000 142 G CA 0.192 45.381 45.100 0.147 0.000 0.693 142 G HN 0.639 nan 8.290 nan 0.000 0.515 143 S N -1.572 114.250 115.700 0.204 0.000 2.541 143 S HA 0.622 5.092 4.470 0.001 0.000 0.271 143 S C 0.126 174.850 174.600 0.205 0.000 1.133 143 S CA 0.303 58.608 58.200 0.176 0.000 0.876 143 S CB 2.241 65.540 63.200 0.164 0.000 1.105 143 S HN -0.048 nan 8.310 nan 0.000 0.470 144 D N 0.476 120.983 120.400 0.179 0.000 2.144 144 D HA -0.084 4.556 4.640 0.001 0.000 0.200 144 D C 1.420 177.838 176.300 0.197 0.000 0.978 144 D CA 1.311 55.417 54.000 0.177 0.000 0.833 144 D CB -0.301 40.583 40.800 0.141 0.000 0.961 144 D HN 0.691 nan 8.370 nan 0.000 0.470 145 Y N 1.510 121.867 120.300 0.094 0.000 2.128 145 Y HA -0.187 4.364 4.550 0.001 0.000 0.284 145 Y C 2.134 178.098 175.900 0.107 0.000 1.154 145 Y CA 2.043 60.198 58.100 0.092 0.000 1.149 145 Y CB -0.115 38.379 38.460 0.057 0.000 0.976 145 Y HN -0.008 nan 8.280 nan 0.000 0.505 146 E N -0.116 120.165 120.200 0.135 0.000 2.031 146 E HA -0.219 4.132 4.350 0.001 0.000 0.193 146 E C 1.795 178.410 176.600 0.026 0.000 0.994 146 E CA 1.410 57.763 56.400 -0.078 0.000 0.800 146 E CB -0.182 29.441 29.700 -0.128 0.000 0.752 146 E HN 0.521 nan 8.360 nan 0.000 0.447 147 D N 0.287 120.852 120.400 0.275 0.000 2.108 147 D HA -0.215 4.426 4.640 0.001 0.000 0.190 147 D C 1.870 178.316 176.300 0.242 0.000 0.995 147 D CA 1.118 55.332 54.000 0.357 0.000 0.834 147 D CB -0.386 40.608 40.800 0.322 0.000 0.967 147 D HN 0.031 nan 8.370 nan 0.000 0.446 148 R N -0.760 119.820 120.500 0.135 0.000 2.113 148 R HA -0.248 4.092 4.340 0.001 0.000 0.244 148 R C 2.413 178.712 176.300 -0.002 0.000 1.142 148 R CA 1.447 57.579 56.100 0.052 0.000 0.953 148 R CB -0.568 29.739 30.300 0.012 0.000 0.860 148 R HN 0.275 nan 8.270 nan 0.000 0.438 149 Y N -0.027 120.155 120.300 -0.196 0.000 2.070 149 Y HA -0.352 4.198 4.550 0.001 0.000 0.280 149 Y C 2.150 178.025 175.900 -0.042 0.000 1.148 149 Y CA 2.250 60.212 58.100 -0.230 0.000 1.125 149 Y CB -0.834 37.386 38.460 -0.401 0.000 0.975 149 Y HN 0.227 nan 8.280 nan 0.000 0.492 150 Y N 0.843 121.262 120.300 0.198 0.000 2.128 150 Y HA -0.275 4.276 4.550 0.001 0.000 0.284 150 Y C 2.752 178.732 175.900 0.133 0.000 1.154 150 Y CA 2.296 60.559 58.100 0.270 0.000 1.149 150 Y CB -0.554 38.152 38.460 0.410 0.000 0.976 150 Y HN 0.070 nan 8.280 nan 0.000 0.505 151 R N 0.273 120.842 120.500 0.114 0.000 2.148 151 R HA -0.135 4.205 4.340 0.001 0.000 0.227 151 R C 1.834 178.053 176.300 -0.135 0.000 1.103 151 R CA 1.770 57.865 56.100 -0.009 0.000 0.983 151 R CB -0.093 30.262 30.300 0.091 0.000 0.874 151 R HN 0.544 nan 8.270 nan 0.000 0.451 152 E N -0.886 119.216 120.200 -0.164 0.000 2.318 152 E HA 0.002 4.353 4.350 0.001 0.000 0.193 152 E C 0.941 177.432 176.600 -0.182 0.000 0.998 152 E CA 0.310 56.595 56.400 -0.192 0.000 0.859 152 E CB 0.267 29.845 29.700 -0.204 0.000 0.812 152 E HN 0.391 nan 8.360 nan 0.000 0.492 153 N N 1.025 119.531 118.700 -0.322 0.000 2.254 153 N HA 0.040 4.781 4.740 0.001 0.000 0.190 153 N C 1.917 176.983 175.510 -0.741 0.000 1.107 153 N CA 0.083 52.869 53.050 -0.439 0.000 0.869 153 N CB 0.286 38.445 38.487 -0.546 0.000 0.983 153 N HN 0.251 nan 8.380 nan 0.000 0.487 154 M N 0.995 120.238 119.600 -0.596 0.000 2.279 154 M HA -0.136 4.345 4.480 0.001 0.000 0.264 154 M C 1.727 177.787 176.300 -0.401 0.000 1.062 154 M CA 1.548 56.435 55.300 -0.687 0.000 1.099 154 M CB -1.015 31.176 32.600 -0.681 0.000 1.394 154 M HN 0.146 nan 8.290 nan 0.000 0.426 155 H N -0.137 118.721 119.070 -0.353 0.000 2.518 155 H HA 0.019 4.576 4.556 0.001 0.000 0.289 155 H C 1.546 176.796 175.328 -0.131 0.000 1.051 155 H CA 1.295 57.231 56.048 -0.186 0.000 1.280 155 H CB -0.488 29.185 29.762 -0.149 0.000 1.380 155 H HN 0.488 nan 8.280 nan 0.000 0.566 156 R N -0.042 120.054 120.500 -0.673 0.000 2.276 156 R HA 0.122 4.462 4.340 0.001 0.000 0.196 156 R C -0.232 176.175 176.300 0.178 0.000 0.961 156 R CA 0.123 56.013 56.100 -0.350 0.000 1.024 156 R CB 0.213 30.253 30.300 -0.433 0.000 0.940 156 R HN 0.403 nan 8.270 nan 0.000 0.480 157 Y N 0.804 121.164 120.300 0.101 0.000 2.432 157 Y HA 0.305 4.856 4.550 0.001 0.000 0.322 157 Y C -1.894 173.915 175.900 -0.151 0.000 1.246 157 Y CA -3.340 54.786 58.100 0.044 0.000 1.268 157 Y CB 0.396 38.848 38.460 -0.014 0.000 1.276 157 Y HN -0.226 nan 8.280 nan 0.000 0.499 158 P HA -0.082 nan 4.420 nan 0.000 0.267 158 P C -0.180 177.069 177.300 -0.084 0.000 1.201 158 P CA 0.336 63.222 63.100 -0.356 0.000 0.775 158 P CB 0.458 31.948 31.700 -0.351 0.000 0.854 159 N N 0.600 119.265 118.700 -0.057 0.000 2.184 159 N HA 0.013 4.753 4.740 0.001 0.000 0.234 159 N C -0.692 174.806 175.510 -0.020 0.000 1.282 159 N CA -0.159 52.884 53.050 -0.012 0.000 0.877 159 N CB 0.553 39.047 38.487 0.011 0.000 1.184 159 N HN 0.533 nan 8.380 nan 0.000 0.510 160 Q N -0.135 119.637 119.800 -0.047 0.000 2.340 160 Q HA 0.510 4.851 4.340 0.001 0.000 0.276 160 Q C -0.967 174.988 176.000 -0.075 0.000 1.048 160 Q CA -1.114 54.655 55.803 -0.056 0.000 0.832 160 Q CB 2.239 30.928 28.738 -0.081 0.000 1.373 160 Q HN -0.023 nan 8.270 nan 0.000 0.409 161 V N -0.498 119.401 119.914 -0.024 0.000 2.617 161 V HA 0.571 4.692 4.120 0.001 0.000 0.298 161 V C -0.983 175.141 176.094 0.049 0.000 1.048 161 V CA -0.615 61.712 62.300 0.044 0.000 0.964 161 V CB 0.486 32.361 31.823 0.086 0.000 1.004 161 V HN 0.748 nan 8.190 nan 0.000 0.466 162 Y N 3.789 124.148 120.300 0.098 0.000 2.352 162 Y HA 0.758 5.308 4.550 0.001 0.000 0.326 162 Y C 0.019 176.023 175.900 0.174 0.000 1.166 162 Y CA -0.140 57.996 58.100 0.059 0.000 1.182 162 Y CB 1.649 40.014 38.460 -0.158 0.000 1.216 162 Y HN 0.867 nan 8.280 nan 0.000 0.474 163 Y N -1.365 119.063 120.300 0.214 0.000 2.656 163 Y HA 0.687 5.238 4.550 0.001 0.000 0.334 163 Y C -1.013 175.099 175.900 0.354 0.000 1.179 163 Y CA -2.029 56.150 58.100 0.132 0.000 1.050 163 Y CB 1.048 39.476 38.460 -0.054 0.000 1.308 163 Y HN 0.409 nan 8.280 nan 0.000 0.456 164 R N 0.995 121.743 120.500 0.413 0.000 2.577 164 R HA 0.426 4.766 4.340 0.001 0.000 0.269 164 R C -2.687 173.926 176.300 0.522 0.000 1.084 164 R CA -1.719 54.583 56.100 0.337 0.000 1.163 164 R CB 0.252 30.735 30.300 0.306 0.000 1.100 164 R HN 0.372 nan 8.270 nan 0.000 0.547 165 P HA -0.038 nan 4.420 nan 0.000 0.269 165 P C 0.903 178.528 177.300 0.542 0.000 1.209 165 P CA -0.118 63.205 63.100 0.373 0.000 0.776 165 P CB 0.431 32.226 31.700 0.159 0.000 0.876 166 M N 2.359 122.251 119.600 0.488 0.000 2.270 166 M HA -0.239 4.242 4.480 0.001 0.000 0.254 166 M C 1.174 177.674 176.300 0.333 0.000 1.072 166 M CA 2.220 57.736 55.300 0.359 0.000 1.077 166 M CB -1.605 31.056 32.600 0.101 0.000 1.288 166 M HN 0.496 nan 8.290 nan 0.000 0.424 167 D N -1.013 119.496 120.400 0.181 0.000 2.352 167 D HA -0.087 4.553 4.640 0.001 0.000 0.232 167 D C 1.079 177.402 176.300 0.038 0.000 1.055 167 D CA 0.526 54.586 54.000 0.100 0.000 0.891 167 D CB -0.703 40.130 40.800 0.056 0.000 0.897 167 D HN 0.521 nan 8.370 nan 0.000 0.529 168 E N -1.075 119.110 120.200 -0.025 0.000 2.474 168 E HA 0.021 4.372 4.350 0.001 0.000 0.194 168 E C -0.385 175.994 176.600 -0.368 0.000 1.041 168 E CA 0.037 56.282 56.400 -0.258 0.000 0.874 168 E CB 0.226 29.652 29.700 -0.456 0.000 0.914 168 E HN 0.318 nan 8.360 nan 0.000 0.498 169 Y N -0.379 120.023 120.300 0.169 0.000 2.360 169 Y HA 0.187 4.738 4.550 0.001 0.000 0.337 169 Y C 1.242 177.223 175.900 0.134 0.000 1.039 169 Y CA -0.594 57.615 58.100 0.182 0.000 1.109 169 Y CB 1.898 40.539 38.460 0.301 0.000 1.201 169 Y HN -0.207 nan 8.280 nan 0.000 0.458 170 S N 1.778 117.638 115.700 0.267 0.000 2.414 170 S HA -0.005 4.466 4.470 0.001 0.000 0.227 170 S C 0.199 174.891 174.600 0.153 0.000 1.022 170 S CA 0.551 58.849 58.200 0.164 0.000 0.958 170 S CB -0.240 63.028 63.200 0.114 0.000 0.797 170 S HN 0.829 nan 8.310 nan 0.000 0.493 171 N N -0.131 118.669 118.700 0.167 0.000 2.708 171 N HA 0.080 4.821 4.740 0.001 0.000 0.257 171 N C 0.038 175.510 175.510 -0.064 0.000 1.373 171 N CA -0.513 52.572 53.050 0.059 0.000 0.843 171 N CB 1.200 39.698 38.487 0.020 0.000 1.503 171 N HN 0.082 nan 8.380 nan 0.000 0.504 172 Q N 0.668 120.277 119.800 -0.317 0.000 2.291 172 Q HA -0.054 4.286 4.340 0.001 0.000 0.205 172 Q C 0.094 175.862 176.000 -0.386 0.000 0.970 172 Q CA 1.983 57.294 55.803 -0.821 0.000 0.876 172 Q CB -0.279 27.704 28.738 -1.258 0.000 0.935 172 Q HN 0.630 nan 8.270 nan 0.000 0.455 173 N N 0.604 119.188 118.700 -0.194 0.000 2.173 173 N HA -0.050 4.691 4.740 0.001 0.000 0.184 173 N C 1.222 176.698 175.510 -0.056 0.000 1.025 173 N CA 1.410 54.396 53.050 -0.106 0.000 0.852 173 N CB -0.167 38.272 38.487 -0.080 0.000 0.998 173 N HN 0.361 nan 8.380 nan 0.000 0.427 174 N N -0.111 118.575 118.700 -0.024 0.000 2.149 174 N HA -0.171 4.570 4.740 0.001 0.000 0.188 174 N C 1.411 176.822 175.510 -0.165 0.000 1.019 174 N CA 0.749 53.822 53.050 0.039 0.000 0.857 174 N CB -0.173 38.433 38.487 0.198 0.000 0.997 174 N HN 0.151 nan 8.380 nan 0.000 0.426 175 F N 1.975 121.578 119.950 -0.578 0.000 2.069 175 F HA -0.199 4.329 4.527 0.001 0.000 0.298 175 F C 2.147 177.701 175.800 -0.411 0.000 1.113 175 F CA 1.154 58.586 58.000 -0.947 0.000 1.214 175 F CB -0.442 38.187 39.000 -0.618 0.000 0.978 175 F HN -0.237 nan 8.300 nan 0.000 0.474 176 V N 0.670 120.532 119.914 -0.088 0.000 2.343 176 V HA -0.352 3.769 4.120 0.001 0.000 0.247 176 V C 2.508 178.538 176.094 -0.108 0.000 1.051 176 V CA 2.344 64.598 62.300 -0.076 0.000 1.036 176 V CB -1.166 30.659 31.823 0.003 0.000 0.654 176 V HN 0.549 nan 8.190 nan 0.000 0.451 177 H N 0.156 119.137 119.070 -0.148 0.000 2.251 177 H HA -0.241 4.316 4.556 0.001 0.000 0.294 177 H C 2.289 177.558 175.328 -0.098 0.000 1.078 177 H CA 2.309 58.300 56.048 -0.095 0.000 1.246 177 H CB -0.062 29.668 29.762 -0.053 0.000 1.358 177 H HN 0.367 nan 8.280 nan 0.000 0.488 178 D N 0.110 120.426 120.400 -0.139 0.000 2.116 178 D HA -0.179 4.461 4.640 0.001 0.000 0.193 178 D C 2.493 178.688 176.300 -0.175 0.000 0.998 178 D CA 1.264 55.180 54.000 -0.140 0.000 0.836 178 D CB -0.972 39.846 40.800 0.030 0.000 0.951 178 D HN 0.376 nan 8.370 nan 0.000 0.449 179 c N 0.201 118.629 118.600 -0.286 0.000 2.411 179 c HA -0.096 4.475 4.570 0.001 0.000 0.279 179 c C 2.769 176.780 174.090 -0.132 0.000 1.288 179 c CA 0.587 56.777 56.329 -0.233 0.000 1.764 179 c CB -0.944 41.307 42.510 -0.432 0.000 1.974 179 c HN 0.113 nan 8.230 nan 0.000 0.498 180 V N 2.092 121.914 119.914 -0.155 0.000 2.270 180 V HA -0.150 3.970 4.120 0.001 0.000 0.245 180 V C 2.433 178.442 176.094 -0.142 0.000 1.043 180 V CA 2.396 64.620 62.300 -0.127 0.000 1.014 180 V CB -0.847 30.906 31.823 -0.117 0.000 0.645 180 V HN 0.541 nan 8.190 nan 0.000 0.447 181 N N 0.483 119.062 118.700 -0.203 0.000 2.043 181 N HA -0.146 4.594 4.740 0.001 0.000 0.193 181 N C 1.769 177.197 175.510 -0.137 0.000 1.037 181 N CA 1.867 54.806 53.050 -0.185 0.000 0.851 181 N CB -0.490 37.855 38.487 -0.237 0.000 1.027 181 N HN 0.437 nan 8.380 nan 0.000 0.422 182 I N 0.922 121.411 120.570 -0.136 0.000 2.127 182 I HA -0.261 3.910 4.170 0.001 0.000 0.241 182 I C 2.103 178.113 176.117 -0.179 0.000 1.075 182 I CA 1.269 62.455 61.300 -0.190 0.000 1.334 182 I CB -0.746 37.122 38.000 -0.221 0.000 1.040 182 I HN 0.122 nan 8.210 nan 0.000 0.405 183 T N 1.025 115.542 114.554 -0.062 0.000 2.684 183 T HA -0.199 4.152 4.350 0.001 0.000 0.267 183 T C 1.943 176.652 174.700 0.015 0.000 1.036 183 T CA 1.547 63.679 62.100 0.053 0.000 1.148 183 T CB -0.394 68.515 68.868 0.069 0.000 0.863 183 T HN 0.121 nan 8.240 nan 0.000 0.436 184 I N 0.692 121.238 120.570 -0.040 0.000 2.194 184 I HA -0.154 4.017 4.170 0.001 0.000 0.246 184 I C 2.361 178.460 176.117 -0.030 0.000 1.093 184 I CA 1.466 62.739 61.300 -0.046 0.000 1.355 184 I CB -0.179 37.765 38.000 -0.092 0.000 1.046 184 I HN 0.027 nan 8.210 nan 0.000 0.413 185 K N -0.138 120.221 120.400 -0.069 0.000 2.007 185 K HA -0.104 4.216 4.320 0.001 0.000 0.206 185 K C 2.115 178.670 176.600 -0.075 0.000 1.047 185 K CA 1.195 57.438 56.287 -0.073 0.000 0.937 185 K CB -0.242 32.197 32.500 -0.102 0.000 0.718 185 K HN 0.163 nan 8.250 nan 0.000 0.438 186 Q N -0.520 119.191 119.800 -0.148 0.000 2.181 186 Q HA -0.200 4.141 4.340 0.001 0.000 0.205 186 Q C 1.974 177.986 176.000 0.021 0.000 0.980 186 Q CA 1.570 57.260 55.803 -0.189 0.000 0.862 186 Q CB -0.319 28.080 28.738 -0.565 0.000 0.905 186 Q HN 0.472 nan 8.270 nan 0.000 0.429 187 H N 0.082 119.149 119.070 -0.005 0.000 2.436 187 H HA -0.029 4.527 4.556 0.001 0.000 0.294 187 H C 1.851 177.260 175.328 0.135 0.000 1.048 187 H CA 1.970 58.066 56.048 0.079 0.000 1.353 187 H CB 0.245 30.045 29.762 0.064 0.000 1.414 187 H HN 0.318 nan 8.280 nan 0.000 0.536 188 T N -1.972 112.631 114.554 0.082 0.000 3.009 188 T HA -0.049 4.302 4.350 0.001 0.000 0.258 188 T C 1.830 176.562 174.700 0.053 0.000 1.063 188 T CA 0.772 62.941 62.100 0.114 0.000 1.139 188 T CB -0.806 68.127 68.868 0.110 0.000 0.890 188 T HN 0.199 nan 8.240 nan 0.000 0.471 189 V N 1.130 121.050 119.914 0.011 0.000 3.636 189 V HA 0.291 4.411 4.120 0.001 0.000 0.279 189 V C 1.731 177.816 176.094 -0.015 0.000 1.263 189 V CA 0.975 63.269 62.300 -0.011 0.000 1.182 189 V CB -1.487 30.317 31.823 -0.033 0.000 0.955 189 V HN 0.733 nan 8.190 nan 0.000 0.443 190 T N -3.927 110.620 114.554 -0.011 0.000 2.980 190 T HA -0.006 4.344 4.350 0.001 0.000 0.252 190 T C 1.702 176.377 174.700 -0.041 0.000 0.962 190 T CA 0.931 63.024 62.100 -0.011 0.000 0.932 190 T CB -0.081 68.803 68.868 0.028 0.000 1.188 190 T HN 0.558 nan 8.240 nan 0.000 0.500 191 T N 1.844 116.348 114.554 -0.083 0.000 2.777 191 T HA -0.117 4.234 4.350 0.001 0.000 0.266 191 T C 2.232 176.859 174.700 -0.122 0.000 1.040 191 T CA 1.931 63.952 62.100 -0.132 0.000 1.141 191 T CB -1.438 67.324 68.868 -0.176 0.000 0.868 191 T HN 0.591 nan 8.240 nan 0.000 0.444 192 T N 0.022 114.532 114.554 -0.074 0.000 2.962 192 T HA -0.073 4.277 4.350 0.001 0.000 0.270 192 T C 1.960 176.629 174.700 -0.052 0.000 1.088 192 T CA 1.366 63.426 62.100 -0.067 0.000 1.127 192 T CB -1.156 67.696 68.868 -0.028 0.000 0.883 192 T HN 0.436 nan 8.240 nan 0.000 0.493 193 T N 1.924 116.452 114.554 -0.042 0.000 2.812 193 T HA 0.002 4.353 4.350 0.001 0.000 0.264 193 T C 1.877 176.554 174.700 -0.038 0.000 1.042 193 T CA 1.111 63.192 62.100 -0.032 0.000 1.140 193 T CB -0.144 68.712 68.868 -0.020 0.000 0.870 193 T HN 0.509 nan 8.240 nan 0.000 0.445 194 K N 0.692 121.063 120.400 -0.049 0.000 1.969 194 K HA 0.043 4.363 4.320 0.001 0.000 0.216 194 K C 1.944 178.508 176.600 -0.059 0.000 1.048 194 K CA 1.517 57.773 56.287 -0.052 0.000 0.948 194 K CB -0.230 32.230 32.500 -0.067 0.000 0.726 194 K HN 0.473 nan 8.250 nan 0.000 0.442 195 G N -0.054 108.696 108.800 -0.083 0.000 4.362 195 G HA2 -0.110 3.851 3.960 0.001 0.000 0.220 195 G HA3 -0.110 3.851 3.960 0.001 0.000 0.220 195 G C -0.481 174.347 174.900 -0.120 0.000 0.795 195 G CA -0.364 44.686 45.100 -0.083 0.000 0.920 195 G HN 0.209 nan 8.290 nan 0.000 0.715 196 E N 1.401 121.496 120.200 -0.174 0.000 2.425 196 E HA 0.456 4.807 4.350 0.001 0.000 0.258 196 E C 0.287 176.698 176.600 -0.315 0.000 1.151 196 E CA 0.055 56.284 56.400 -0.286 0.000 0.958 196 E CB 0.432 29.888 29.700 -0.406 0.000 0.968 196 E HN 0.494 nan 8.360 nan 0.000 0.451 197 N N 1.278 119.735 118.700 -0.405 0.000 2.277 197 N HA 0.317 5.058 4.740 0.001 0.000 0.286 197 N C -1.793 173.464 175.510 -0.422 0.000 1.140 197 N CA -0.615 52.246 53.050 -0.315 0.000 0.799 197 N CB 0.566 38.976 38.487 -0.128 0.000 1.596 197 N HN 0.242 nan 8.380 nan 0.000 0.473 198 F N 0.186 120.153 119.950 0.028 0.000 2.507 198 F HA 0.459 4.987 4.527 0.001 0.000 0.325 198 F C 0.933 176.772 175.800 0.064 0.000 1.116 198 F CA -0.412 57.628 58.000 0.067 0.000 0.930 198 F CB 1.958 41.004 39.000 0.076 0.000 1.146 198 F HN 0.530 nan 8.300 nan 0.000 0.447 199 T N -1.625 113.103 114.554 0.290 0.000 2.766 199 T HA 0.128 4.479 4.350 0.001 0.000 0.295 199 T C 1.008 175.791 174.700 0.138 0.000 1.024 199 T CA -0.457 61.749 62.100 0.177 0.000 1.018 199 T CB 0.947 69.910 68.868 0.158 0.000 1.002 199 T HN 0.694 nan 8.240 nan 0.000 0.532 200 E N -0.184 120.060 120.200 0.073 0.000 2.274 200 E HA -0.051 4.300 4.350 0.001 0.000 0.194 200 E C 2.007 178.608 176.600 0.003 0.000 0.996 200 E CA 0.958 57.378 56.400 0.034 0.000 0.840 200 E CB -0.531 29.180 29.700 0.019 0.000 0.772 200 E HN 0.744 nan 8.360 nan 0.000 0.491 201 T N 0.505 115.053 114.554 -0.011 0.000 2.857 201 T HA -0.099 4.252 4.350 0.001 0.000 0.266 201 T C 0.987 175.660 174.700 -0.044 0.000 1.048 201 T CA 1.156 63.205 62.100 -0.084 0.000 1.139 201 T CB -0.195 68.545 68.868 -0.214 0.000 0.874 201 T HN 0.220 nan 8.240 nan 0.000 0.455 202 D N 0.727 121.180 120.400 0.089 0.000 2.117 202 D HA -0.076 4.565 4.640 0.001 0.000 0.197 202 D C 2.140 178.371 176.300 -0.114 0.000 0.987 202 D CA 0.795 54.898 54.000 0.172 0.000 0.829 202 D CB -0.371 40.687 40.800 0.429 0.000 0.961 202 D HN 0.243 nan 8.370 nan 0.000 0.460 203 V N 1.122 120.978 119.914 -0.097 0.000 2.591 203 V HA -0.129 3.992 4.120 0.001 0.000 0.249 203 V C 2.232 178.248 176.094 -0.129 0.000 1.053 203 V CA 1.382 63.584 62.300 -0.164 0.000 1.068 203 V CB -0.165 31.596 31.823 -0.103 0.000 0.689 203 V HN 0.024 nan 8.190 nan 0.000 0.462 204 K N -0.013 120.339 120.400 -0.080 0.000 2.032 204 K HA -0.221 4.099 4.320 0.001 0.000 0.209 204 K C 2.096 178.674 176.600 -0.038 0.000 1.048 204 K CA 2.609 58.866 56.287 -0.049 0.000 0.927 204 K CB -0.431 32.044 32.500 -0.042 0.000 0.712 204 K HN 0.518 nan 8.250 nan 0.000 0.441 205 M N -0.014 119.546 119.600 -0.066 0.000 2.349 205 M HA -0.010 4.471 4.480 0.001 0.000 0.266 205 M C 2.266 178.486 176.300 -0.133 0.000 1.076 205 M CA 0.963 56.273 55.300 0.017 0.000 1.126 205 M CB 0.092 32.744 32.600 0.087 0.000 1.392 205 M HN 0.156 nan 8.290 nan 0.000 0.440 206 M N -0.568 118.793 119.600 -0.399 0.000 2.132 206 M HA -0.215 4.265 4.480 0.001 0.000 0.263 206 M C 1.708 177.884 176.300 -0.208 0.000 1.065 206 M CA 1.683 56.703 55.300 -0.467 0.000 1.122 206 M CB -0.277 31.999 32.600 -0.539 0.000 1.365 206 M HN 0.216 nan 8.290 nan 0.000 0.411 207 E N -0.391 119.721 120.200 -0.147 0.000 2.118 207 E HA -0.250 4.101 4.350 0.001 0.000 0.195 207 E C 1.999 178.565 176.600 -0.058 0.000 0.992 207 E CA 1.186 57.534 56.400 -0.088 0.000 0.804 207 E CB -0.017 29.647 29.700 -0.060 0.000 0.741 207 E HN 0.254 nan 8.360 nan 0.000 0.458 208 R N 0.307 120.785 120.500 -0.037 0.000 2.070 208 R HA -0.100 4.241 4.340 0.001 0.000 0.233 208 R C 2.268 178.530 176.300 -0.064 0.000 1.137 208 R CA 1.029 57.104 56.100 -0.041 0.000 0.945 208 R CB -0.766 29.532 30.300 -0.004 0.000 0.845 208 R HN 0.085 nan 8.270 nan 0.000 0.430 209 V N -0.245 119.652 119.914 -0.028 0.000 2.515 209 V HA -0.137 3.983 4.120 0.001 0.000 0.250 209 V C 1.834 177.928 176.094 0.002 0.000 1.058 209 V CA 1.588 63.900 62.300 0.020 0.000 1.064 209 V CB 0.041 31.995 31.823 0.217 0.000 0.675 209 V HN 0.216 nan 8.190 nan 0.000 0.461 210 V N -0.178 119.716 119.914 -0.032 0.000 2.515 210 V HA -0.215 3.905 4.120 0.001 0.000 0.250 210 V C 2.422 178.497 176.094 -0.032 0.000 1.058 210 V CA 2.132 64.409 62.300 -0.038 0.000 1.064 210 V CB -0.627 31.156 31.823 -0.066 0.000 0.675 210 V HN 0.645 nan 8.190 nan 0.000 0.461 211 E N -0.099 120.079 120.200 -0.037 0.000 2.038 211 E HA -0.282 4.069 4.350 0.001 0.000 0.195 211 E C 2.393 178.981 176.600 -0.019 0.000 1.000 211 E CA 1.568 57.950 56.400 -0.029 0.000 0.803 211 E CB -0.001 29.679 29.700 -0.033 0.000 0.750 211 E HN 0.512 nan 8.360 nan 0.000 0.448 212 Q N -0.020 119.765 119.800 -0.026 0.000 2.030 212 Q HA -0.175 4.165 4.340 0.001 0.000 0.204 212 Q C 2.220 178.221 176.000 0.002 0.000 0.986 212 Q CA 1.610 57.402 55.803 -0.018 0.000 0.843 212 Q CB -0.489 28.232 28.738 -0.029 0.000 0.904 212 Q HN 0.438 nan 8.270 nan 0.000 0.420 213 M N -0.648 118.955 119.600 0.006 0.000 2.108 213 M HA -0.200 4.281 4.480 0.001 0.000 0.261 213 M C 2.484 178.797 176.300 0.022 0.000 1.066 213 M CA 1.241 56.548 55.300 0.012 0.000 1.107 213 M CB -0.504 32.103 32.600 0.011 0.000 1.356 213 M HN 0.205 nan 8.290 nan 0.000 0.406 214 c N 0.447 119.063 118.600 0.028 0.000 2.429 214 c HA -0.106 4.464 4.570 0.001 0.000 0.277 214 c C 2.642 176.823 174.090 0.152 0.000 1.262 214 c CA 0.527 56.902 56.329 0.076 0.000 1.733 214 c CB -0.925 41.599 42.510 0.023 0.000 2.010 214 c HN 0.515 nan 8.230 nan 0.000 0.483 215 I N 1.012 121.631 120.570 0.082 0.000 2.208 215 I HA -0.225 3.945 4.170 0.001 0.000 0.245 215 I C 2.483 178.641 176.117 0.068 0.000 1.097 215 I CA 1.838 63.180 61.300 0.070 0.000 1.363 215 I CB -0.817 37.195 38.000 0.019 0.000 1.051 215 I HN 0.362 nan 8.210 nan 0.000 0.413 216 T N -0.399 114.176 114.554 0.035 0.000 2.788 216 T HA -0.262 4.088 4.350 0.001 0.000 0.268 216 T C 1.803 176.497 174.700 -0.011 0.000 1.044 216 T CA 1.464 63.571 62.100 0.011 0.000 1.139 216 T CB -0.248 68.622 68.868 0.004 0.000 0.867 216 T HN 0.268 nan 8.240 nan 0.000 0.454 217 Q N 0.113 119.909 119.800 -0.006 0.000 2.083 217 Q HA -0.056 4.285 4.340 0.001 0.000 0.198 217 Q C 1.924 177.818 176.000 -0.178 0.000 0.969 217 Q CA 1.298 57.043 55.803 -0.096 0.000 0.838 217 Q CB -0.637 28.008 28.738 -0.155 0.000 0.900 217 Q HN 0.656 nan 8.270 nan 0.000 0.436 218 Y N 1.027 121.162 120.300 -0.276 0.000 2.151 218 Y HA -0.247 4.304 4.550 0.001 0.000 0.284 218 Y C 1.809 177.518 175.900 -0.318 0.000 1.166 218 Y CA 2.269 60.031 58.100 -0.563 0.000 1.163 218 Y CB 0.019 38.147 38.460 -0.552 0.000 0.974 218 Y HN 0.258 nan 8.280 nan 0.000 0.511 219 E N -0.555 119.587 120.200 -0.097 0.000 2.106 219 E HA -0.207 4.143 4.350 0.001 0.000 0.192 219 E C 2.318 178.822 176.600 -0.159 0.000 0.984 219 E CA 0.995 57.329 56.400 -0.111 0.000 0.806 219 E CB -0.078 29.610 29.700 -0.019 0.000 0.750 219 E HN 0.433 nan 8.360 nan 0.000 0.458 220 R N 0.571 120.986 120.500 -0.141 0.000 2.081 220 R HA -0.120 4.220 4.340 0.001 0.000 0.235 220 R C 2.189 178.395 176.300 -0.156 0.000 1.131 220 R CA 1.135 57.166 56.100 -0.116 0.000 0.960 220 R CB 0.001 30.251 30.300 -0.082 0.000 0.856 220 R HN 0.075 nan 8.270 nan 0.000 0.436 221 E N 0.025 120.080 120.200 -0.242 0.000 2.160 221 E HA -0.144 4.206 4.350 0.001 0.000 0.195 221 E C 1.840 178.275 176.600 -0.274 0.000 0.991 221 E CA 1.818 58.066 56.400 -0.253 0.000 0.810 221 E CB 0.079 29.560 29.700 -0.365 0.000 0.742 221 E HN 0.410 nan 8.360 nan 0.000 0.466 222 S N -1.289 114.200 115.700 -0.351 0.000 2.527 222 S HA 0.165 4.635 4.470 0.001 0.000 0.227 222 S C 0.566 175.067 174.600 -0.165 0.000 1.059 222 S CA 0.065 58.096 58.200 -0.281 0.000 0.919 222 S CB 0.927 63.893 63.200 -0.391 0.000 0.805 222 S HN 0.062 nan 8.310 nan 0.000 0.500 223 Q N 0.000 119.711 119.800 -0.148 0.000 2.315 223 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 223 Q CA 0.000 55.749 55.803 -0.090 0.000 1.022 223 Q CB 0.000 28.697 28.738 -0.069 0.000 1.108 223 Q HN 0.000 nan 8.270 nan 0.000 0.481