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 1gxp_1_B DATA FIRST_RESID 129 DATA SEQUENCE EEVIEMQGLS LDPTSHRVMA GEEPLEMGPT EFKLLHFFMT HPERVYSREQ DATA SEQUENCE LLNHVWGTNV YVEDRTVDVH IRRLRKALEP GGHDRMVQTV RGTGYRFSTR DATA SEQUENCE F 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 129 E HA 0.000 nan 4.350 nan 0.000 0.291 129 E C 0.000 176.631 176.600 0.052 0.000 1.382 129 E CA 0.000 56.441 56.400 0.068 0.000 0.976 129 E CB 0.000 29.758 29.700 0.097 0.000 0.812 130 E N 1.168 121.391 120.200 0.038 0.000 2.450 130 E HA 0.550 4.901 4.350 0.002 0.000 0.248 130 E C -1.059 175.540 176.600 -0.001 0.000 0.930 130 E CA -0.731 55.680 56.400 0.018 0.000 0.854 130 E CB 1.573 31.279 29.700 0.011 0.000 1.355 130 E HN 0.180 nan 8.360 nan 0.000 0.402 131 V N 2.184 122.092 119.914 -0.010 0.000 2.508 131 V HA 0.198 4.319 4.120 0.002 0.000 0.281 131 V C 0.091 176.161 176.094 -0.039 0.000 1.041 131 V CA 0.107 62.389 62.300 -0.030 0.000 1.016 131 V CB 0.281 32.093 31.823 -0.019 0.000 0.984 131 V HN 0.435 nan 8.190 nan 0.000 0.478 132 I N 4.867 125.393 120.570 -0.072 0.000 2.331 132 I HA 0.443 4.614 4.170 0.002 0.000 0.292 132 I C 0.165 176.252 176.117 -0.051 0.000 0.998 132 I CA -0.130 61.131 61.300 -0.064 0.000 1.267 132 I CB 1.191 39.130 38.000 -0.102 0.000 1.386 132 I HN 0.558 nan 8.210 nan 0.000 0.476 133 E N 8.262 128.451 120.200 -0.018 0.000 2.234 133 E HA 0.654 5.005 4.350 0.002 0.000 0.266 133 E C -1.484 175.134 176.600 0.030 0.000 0.877 133 E CA -0.723 55.676 56.400 -0.002 0.000 0.758 133 E CB 2.206 31.905 29.700 -0.000 0.000 1.170 133 E HN 0.549 nan 8.360 nan 0.000 0.415 134 M N 3.086 122.719 119.600 0.054 0.000 2.307 134 M HA 0.107 4.588 4.480 0.002 0.000 0.279 134 M C -0.609 175.772 176.300 0.135 0.000 1.080 134 M CA -0.546 54.811 55.300 0.095 0.000 0.964 134 M CB 2.062 34.752 32.600 0.150 0.000 1.825 134 M HN 0.355 nan 8.290 nan 0.000 0.489 135 Q N 1.073 120.952 119.800 0.131 0.000 2.480 135 Q HA -0.174 4.167 4.340 0.002 0.000 0.265 135 Q C 0.795 176.970 176.000 0.292 0.000 1.072 135 Q CA 2.239 58.160 55.803 0.197 0.000 1.018 135 Q CB -1.686 27.214 28.738 0.269 0.000 1.433 135 Q HN 1.369 nan 8.270 nan 0.000 0.513 136 G N -1.937 106.963 108.800 0.166 0.000 2.143 136 G HA2 -0.285 3.676 3.960 0.002 0.000 0.249 136 G HA3 -0.285 3.676 3.960 0.002 0.000 0.249 136 G C -0.328 174.576 174.900 0.008 0.000 0.981 136 G CA 0.122 45.303 45.100 0.136 0.000 0.665 136 G HN 0.520 nan 8.290 nan 0.000 0.528 137 L N 1.984 123.144 121.223 -0.106 0.000 2.322 137 L HA 0.838 5.179 4.340 0.002 0.000 0.281 137 L C 0.285 177.081 176.870 -0.122 0.000 1.014 137 L CA -0.059 54.590 54.840 -0.317 0.000 0.815 137 L CB 2.013 43.796 42.059 -0.460 0.000 1.247 137 L HN 0.636 nan 8.230 nan 0.000 0.421 138 S N 4.978 120.607 115.700 -0.119 0.000 2.542 138 S HA 0.776 5.247 4.470 0.002 0.000 0.293 138 S C -1.027 173.506 174.600 -0.111 0.000 1.089 138 S CA -0.796 57.352 58.200 -0.086 0.000 0.961 138 S CB 1.684 64.853 63.200 -0.052 0.000 1.062 138 S HN 0.794 nan 8.310 nan 0.000 0.483 139 L N 2.367 123.505 121.223 -0.142 0.000 2.446 139 L HA 0.538 4.879 4.340 0.002 0.000 0.268 139 L C -1.742 175.031 176.870 -0.162 0.000 0.975 139 L CA -0.280 54.436 54.840 -0.206 0.000 0.848 139 L CB 1.460 43.265 42.059 -0.424 0.000 1.225 139 L HN 0.881 nan 8.230 nan 0.000 0.410 140 D N 6.354 126.721 120.400 -0.054 0.000 2.392 140 D HA 0.343 4.984 4.640 0.002 0.000 0.228 140 D C -2.163 174.165 176.300 0.048 0.000 1.074 140 D CA -2.121 51.870 54.000 -0.015 0.000 0.838 140 D CB 2.445 43.249 40.800 0.007 0.000 1.067 140 D HN 0.237 nan 8.370 nan 0.000 0.511 141 P HA -0.126 nan 4.420 nan 0.000 0.214 141 P C 1.283 178.659 177.300 0.126 0.000 1.163 141 P CA 1.481 64.667 63.100 0.142 0.000 0.883 141 P CB 0.215 32.016 31.700 0.169 0.000 0.788 142 T N 0.357 114.961 114.554 0.083 0.000 2.505 142 T HA -0.225 4.126 4.350 0.002 0.000 0.259 142 T C 1.941 176.678 174.700 0.061 0.000 1.158 142 T CA 2.727 64.864 62.100 0.062 0.000 1.190 142 T CB -1.504 67.388 68.868 0.040 0.000 0.864 142 T HN 0.259 nan 8.240 nan 0.000 0.413 143 S N 0.562 116.294 115.700 0.052 0.000 2.474 143 S HA -0.149 4.322 4.470 0.002 0.000 0.235 143 S C 0.874 175.523 174.600 0.080 0.000 0.997 143 S CA 0.956 59.184 58.200 0.047 0.000 0.949 143 S CB -0.769 62.451 63.200 0.033 0.000 0.766 143 S HN 0.667 nan 8.310 nan 0.000 0.517 144 H N 1.269 120.313 119.070 -0.043 0.000 2.765 144 H HA -0.130 4.427 4.556 0.002 0.000 0.332 144 H C -0.114 175.118 175.328 -0.159 0.000 1.180 144 H CA 1.105 57.030 56.048 -0.206 0.000 1.142 144 H CB -1.206 28.343 29.762 -0.355 0.000 1.576 144 H HN 0.620 nan 8.280 nan 0.000 0.420 145 R N 0.588 121.124 120.500 0.060 0.000 2.698 145 R HA 0.574 4.915 4.340 0.002 0.000 0.275 145 R C -1.260 175.134 176.300 0.157 0.000 1.001 145 R CA -0.724 55.445 56.100 0.115 0.000 0.896 145 R CB 2.096 32.431 30.300 0.058 0.000 1.218 145 R HN 0.041 nan 8.270 nan 0.000 0.462 146 V N 5.154 125.147 119.914 0.131 0.000 2.409 146 V HA 0.493 4.614 4.120 0.002 0.000 0.291 146 V C -0.361 175.740 176.094 0.011 0.000 1.020 146 V CA -0.377 61.948 62.300 0.041 0.000 0.848 146 V CB 1.642 33.485 31.823 0.033 0.000 0.990 146 V HN 0.711 nan 8.190 nan 0.000 0.430 147 M N 4.269 123.854 119.600 -0.025 0.000 2.259 147 M HA 0.608 5.089 4.480 0.002 0.000 0.304 147 M C -0.218 176.045 176.300 -0.062 0.000 1.019 147 M CA -0.526 54.759 55.300 -0.024 0.000 0.922 147 M CB 2.176 34.771 32.600 -0.008 0.000 1.600 147 M HN 0.623 nan 8.290 nan 0.000 0.433 148 A N 3.230 126.025 122.820 -0.041 0.000 2.343 148 A HA 0.679 5.000 4.320 0.002 0.000 0.305 148 A C 0.853 178.453 177.584 0.027 0.000 1.308 148 A CA 0.566 52.580 52.037 -0.038 0.000 0.949 148 A CB -0.634 18.404 19.000 0.063 0.000 1.148 148 A HN 1.135 nan 8.150 nan 0.000 0.545 149 G N 2.198 111.014 108.800 0.027 0.000 2.566 149 G HA2 -0.337 3.624 3.960 0.002 0.000 0.280 149 G HA3 -0.337 3.624 3.960 0.002 0.000 0.280 149 G C 0.783 175.696 174.900 0.021 0.000 1.225 149 G CA 0.817 45.941 45.100 0.039 0.000 0.966 149 G HN 1.075 nan 8.290 nan 0.000 0.560 150 E N 1.110 121.324 120.200 0.024 0.000 2.481 150 E HA 0.128 4.479 4.350 0.002 0.000 0.195 150 E C 1.134 177.745 176.600 0.019 0.000 1.047 150 E CA 1.161 57.572 56.400 0.018 0.000 0.867 150 E CB -0.012 29.698 29.700 0.018 0.000 0.858 150 E HN 0.537 nan 8.360 nan 0.000 0.513 151 E N 2.031 122.245 120.200 0.024 0.000 2.152 151 E HA 0.130 4.481 4.350 0.002 0.000 0.285 151 E C -2.225 174.389 176.600 0.022 0.000 1.043 151 E CA -2.612 53.803 56.400 0.025 0.000 0.839 151 E CB 0.658 30.378 29.700 0.034 0.000 1.069 151 E HN 0.093 nan 8.360 nan 0.000 0.399 152 P HA 0.105 nan 4.420 nan 0.000 0.278 152 P C -0.921 176.398 177.300 0.032 0.000 1.238 152 P CA -0.143 62.972 63.100 0.025 0.000 0.794 152 P CB 0.925 32.640 31.700 0.026 0.000 0.955 153 L N 2.706 123.952 121.223 0.037 0.000 2.325 153 L HA 0.365 4.706 4.340 0.002 0.000 0.281 153 L C 0.792 177.698 176.870 0.059 0.000 1.004 153 L CA -0.876 53.992 54.840 0.046 0.000 0.823 153 L CB 1.222 43.307 42.059 0.043 0.000 1.236 153 L HN 0.217 nan 8.230 nan 0.000 0.415 154 E N 5.125 125.358 120.200 0.055 0.000 2.373 154 E HA 0.598 4.949 4.350 0.002 0.000 0.263 154 E C -0.305 176.340 176.600 0.075 0.000 1.073 154 E CA -0.162 56.274 56.400 0.060 0.000 0.894 154 E CB 1.566 31.293 29.700 0.046 0.000 1.008 154 E HN 0.632 nan 8.360 nan 0.000 0.420 155 M N -2.183 117.469 119.600 0.087 0.000 2.635 155 M HA 0.406 4.887 4.480 0.002 0.000 0.283 155 M C -0.188 176.178 176.300 0.110 0.000 1.014 155 M CA -0.744 54.617 55.300 0.101 0.000 0.850 155 M CB 0.816 33.487 32.600 0.118 0.000 1.798 155 M HN 0.381 nan 8.290 nan 0.000 0.552 156 G N 1.889 110.747 108.800 0.097 0.000 2.750 156 G HA2 0.431 4.392 3.960 0.002 0.000 0.250 156 G HA3 0.431 4.392 3.960 0.002 0.000 0.250 156 G C -1.736 173.224 174.900 0.100 0.000 1.230 156 G CA -0.633 44.516 45.100 0.081 0.000 0.883 156 G HN 0.679 nan 8.290 nan 0.000 0.573 157 P HA -0.071 nan 4.420 nan 0.000 0.217 157 P C 1.789 179.103 177.300 0.024 0.000 1.151 157 P CA 1.403 64.548 63.100 0.075 0.000 0.828 157 P CB 0.047 31.746 31.700 -0.002 0.000 0.788 158 T N 0.721 115.214 114.554 -0.102 0.000 2.622 158 T HA -0.164 4.188 4.350 0.002 0.000 0.266 158 T C 1.756 176.329 174.700 -0.211 0.000 1.047 158 T CA 1.876 63.786 62.100 -0.317 0.000 1.159 158 T CB -0.731 67.823 68.868 -0.522 0.000 0.863 158 T HN 0.148 nan 8.240 nan 0.000 0.422 159 E N 0.443 120.606 120.200 -0.062 0.000 2.097 159 E HA -0.103 4.248 4.350 0.002 0.000 0.196 159 E C 1.677 178.291 176.600 0.023 0.000 1.000 159 E CA 0.952 57.364 56.400 0.021 0.000 0.804 159 E CB -0.506 29.253 29.700 0.098 0.000 0.740 159 E HN 0.517 nan 8.360 nan 0.000 0.454 160 F N 1.395 121.312 119.950 -0.056 0.000 2.095 160 F HA -0.230 4.298 4.527 0.001 0.000 0.298 160 F C 1.762 177.530 175.800 -0.053 0.000 1.104 160 F CA 1.651 59.607 58.000 -0.074 0.000 1.232 160 F CB 0.051 38.995 39.000 -0.094 0.000 0.987 160 F HN -0.099 nan 8.300 nan 0.000 0.475 161 K N 0.187 120.642 120.400 0.092 0.000 2.026 161 K HA -0.180 4.141 4.320 0.002 0.000 0.208 161 K C 2.194 178.725 176.600 -0.115 0.000 1.048 161 K CA 1.559 57.841 56.287 -0.007 0.000 0.929 161 K CB -0.608 31.825 32.500 -0.111 0.000 0.713 161 K HN 0.340 nan 8.250 nan 0.000 0.439 162 L N 1.012 122.135 121.223 -0.168 0.000 1.971 162 L HA -0.234 4.107 4.340 0.002 0.000 0.215 162 L C 2.462 179.212 176.870 -0.199 0.000 1.072 162 L CA 1.338 56.055 54.840 -0.205 0.000 0.758 162 L CB -0.348 41.649 42.059 -0.104 0.000 0.889 162 L HN 0.217 nan 8.230 nan 0.000 0.433 163 L N -0.523 120.630 121.223 -0.118 0.000 2.079 163 L HA -0.304 4.037 4.340 0.002 0.000 0.210 163 L C 2.463 179.186 176.870 -0.244 0.000 1.081 163 L CA 1.970 56.716 54.840 -0.156 0.000 0.752 163 L CB -0.807 41.108 42.059 -0.240 0.000 0.896 163 L HN 0.328 nan 8.230 nan 0.000 0.433 164 H N -2.126 116.701 119.070 -0.404 0.000 2.422 164 H HA -0.256 4.301 4.556 0.002 0.000 0.298 164 H C 2.058 177.302 175.328 -0.141 0.000 1.098 164 H CA 1.672 57.513 56.048 -0.346 0.000 1.315 164 H CB -0.052 29.500 29.762 -0.350 0.000 1.382 164 H HN 0.505 nan 8.280 nan 0.000 0.523 165 F N -0.172 119.697 119.950 -0.135 0.000 2.098 165 F HA -0.167 4.361 4.527 0.002 0.000 0.294 165 F C 1.626 177.431 175.800 0.008 0.000 1.107 165 F CA 0.751 58.680 58.000 -0.119 0.000 1.234 165 F CB -0.284 38.522 39.000 -0.324 0.000 1.002 165 F HN 0.045 nan 8.300 nan 0.000 0.472 166 F N 0.925 120.722 119.950 -0.256 0.000 2.043 166 F HA -0.306 4.222 4.527 0.002 0.000 0.297 166 F C 2.454 177.994 175.800 -0.433 0.000 1.121 166 F CA 1.729 59.515 58.000 -0.357 0.000 1.199 166 F CB -1.286 37.445 39.000 -0.449 0.000 0.968 166 F HN -0.014 nan 8.300 nan 0.000 0.478 167 M N -0.411 118.950 119.600 -0.399 0.000 2.346 167 M HA -0.161 4.320 4.480 0.002 0.000 0.263 167 M C 1.638 177.862 176.300 -0.127 0.000 1.064 167 M CA 1.955 57.068 55.300 -0.313 0.000 1.083 167 M CB -0.882 31.512 32.600 -0.343 0.000 1.399 167 M HN 0.257 nan 8.290 nan 0.000 0.435 168 T N -4.006 110.458 114.554 -0.151 0.000 3.065 168 T HA 0.023 4.374 4.350 0.002 0.000 0.252 168 T C 0.089 174.397 174.700 -0.654 0.000 1.099 168 T CA 0.409 62.334 62.100 -0.291 0.000 1.063 168 T CB -0.217 68.513 68.868 -0.230 0.000 0.948 168 T HN 0.421 nan 8.240 nan 0.000 0.506 169 H N 1.602 120.553 119.070 -0.197 0.000 2.514 169 H HA 0.366 4.924 4.556 0.002 0.000 0.226 169 H C -2.836 172.517 175.328 0.042 0.000 1.421 169 H CA -1.748 54.226 56.048 -0.123 0.000 1.394 169 H CB 0.861 30.438 29.762 -0.309 0.000 1.701 169 H HN 0.236 nan 8.280 nan 0.000 0.515 170 P HA 0.082 nan 4.420 nan 0.000 0.276 170 P C -0.071 177.316 177.300 0.144 0.000 1.261 170 P CA -0.151 63.096 63.100 0.246 0.000 0.800 170 P CB 1.072 32.923 31.700 0.252 0.000 1.066 171 E N -2.231 118.031 120.200 0.105 0.000 2.440 171 E HA -0.241 4.110 4.350 0.002 0.000 0.246 171 E C 0.090 176.703 176.600 0.021 0.000 1.165 171 E CA 1.060 57.481 56.400 0.036 0.000 0.726 171 E CB -1.944 27.765 29.700 0.015 0.000 1.271 171 E HN 0.613 nan 8.360 nan 0.000 0.397 172 R N -0.563 119.955 120.500 0.030 0.000 2.510 172 R HA 0.496 4.838 4.340 0.002 0.000 0.287 172 R C -1.130 175.071 176.300 -0.164 0.000 1.084 172 R CA -0.617 55.428 56.100 -0.092 0.000 0.934 172 R CB 1.849 32.081 30.300 -0.113 0.000 1.201 172 R HN 0.013 nan 8.270 nan 0.000 0.431 173 V N 5.189 124.981 119.914 -0.203 0.000 2.834 173 V HA 0.517 4.638 4.120 0.002 0.000 0.301 173 V C -1.309 174.576 176.094 -0.349 0.000 1.066 173 V CA 0.085 62.311 62.300 -0.124 0.000 1.052 173 V CB 0.914 32.705 31.823 -0.055 0.000 1.021 173 V HN 0.797 nan 8.190 nan 0.000 0.480 174 Y N 3.576 123.991 120.300 0.191 0.000 2.457 174 Y HA 0.504 5.055 4.550 0.001 0.000 0.343 174 Y C 0.422 176.426 175.900 0.174 0.000 0.994 174 Y CA -0.460 57.752 58.100 0.186 0.000 1.031 174 Y CB 2.247 40.863 38.460 0.260 0.000 1.246 174 Y HN 0.827 nan 8.280 nan 0.000 0.449 175 S N 2.039 117.896 115.700 0.262 0.000 2.614 175 S HA 0.343 4.814 4.470 0.002 0.000 0.265 175 S C 0.985 175.711 174.600 0.211 0.000 1.303 175 S CA -0.687 57.614 58.200 0.168 0.000 1.000 175 S CB 1.313 64.577 63.200 0.106 0.000 0.935 175 S HN 0.839 nan 8.310 nan 0.000 0.551 176 R N 0.810 121.406 120.500 0.159 0.000 2.096 176 R HA -0.160 4.181 4.340 0.002 0.000 0.240 176 R C 2.339 178.670 176.300 0.051 0.000 1.139 176 R CA 1.907 58.089 56.100 0.137 0.000 0.952 176 R CB -0.583 29.773 30.300 0.093 0.000 0.854 176 R HN 0.909 nan 8.270 nan 0.000 0.436 177 E N 0.946 121.169 120.200 0.038 0.000 2.171 177 E HA -0.254 4.097 4.350 0.002 0.000 0.197 177 E C 1.864 178.494 176.600 0.050 0.000 0.997 177 E CA 1.330 57.737 56.400 0.011 0.000 0.810 177 E CB 0.134 29.846 29.700 0.021 0.000 0.738 177 E HN 0.433 nan 8.360 nan 0.000 0.467 178 Q N -0.343 119.537 119.800 0.134 0.000 2.245 178 Q HA -0.039 4.302 4.340 0.002 0.000 0.201 178 Q C 2.288 178.378 176.000 0.151 0.000 0.955 178 Q CA 0.536 56.475 55.803 0.226 0.000 0.870 178 Q CB 0.204 29.171 28.738 0.381 0.000 0.945 178 Q HN 0.380 nan 8.270 nan 0.000 0.461 179 L N 0.183 121.444 121.223 0.063 0.000 2.072 179 L HA -0.139 4.202 4.340 0.002 0.000 0.205 179 L C 2.202 179.051 176.870 -0.036 0.000 1.079 179 L CA 0.820 55.635 54.840 -0.042 0.000 0.752 179 L CB -0.316 41.773 42.059 0.049 0.000 0.906 179 L HN 0.250 nan 8.230 nan 0.000 0.436 180 L N -0.204 120.933 121.223 -0.144 0.000 2.083 180 L HA -0.223 4.118 4.340 0.002 0.000 0.209 180 L C 2.159 179.023 176.870 -0.009 0.000 1.083 180 L CA 1.171 55.862 54.840 -0.248 0.000 0.752 180 L CB -0.617 41.206 42.059 -0.394 0.000 0.899 180 L HN 0.343 nan 8.230 nan 0.000 0.433 181 N N -0.752 117.926 118.700 -0.036 0.000 2.135 181 N HA -0.144 4.597 4.740 0.002 0.000 0.186 181 N C 1.817 177.214 175.510 -0.187 0.000 1.027 181 N CA 1.217 54.218 53.050 -0.081 0.000 0.849 181 N CB -0.264 38.170 38.487 -0.088 0.000 1.002 181 N HN 0.335 nan 8.380 nan 0.000 0.425 182 H N -1.210 117.660 119.070 -0.334 0.000 2.470 182 H HA 0.154 4.711 4.556 0.002 0.000 0.289 182 H C 1.482 176.462 175.328 -0.581 0.000 1.033 182 H CA 0.806 56.478 56.048 -0.626 0.000 1.331 182 H CB 0.373 29.311 29.762 -1.372 0.000 1.414 182 H HN 0.011 nan 8.280 nan 0.000 0.545 183 V N -1.809 117.990 119.914 -0.193 0.000 3.048 183 V HA -0.025 4.096 4.120 0.002 0.000 0.241 183 V C 1.684 177.799 176.094 0.034 0.000 1.129 183 V CA 0.516 62.758 62.300 -0.098 0.000 1.128 183 V CB 0.051 31.882 31.823 0.014 0.000 0.849 183 V HN 0.490 nan 8.190 nan 0.000 0.475 184 W N 0.735 121.937 121.300 -0.164 0.000 2.768 184 W HA 0.515 5.176 4.660 0.002 0.000 0.302 184 W C 0.904 177.367 176.519 -0.094 0.000 1.080 184 W CA 0.893 58.179 57.345 -0.098 0.000 1.611 184 W CB 0.203 29.636 29.460 -0.045 0.000 1.179 184 W HN 0.350 nan 8.180 nan 0.000 0.512 185 G N -0.981 107.933 108.800 0.190 0.000 2.429 185 G HA2 0.099 4.060 3.960 0.002 0.000 0.300 185 G HA3 0.099 4.060 3.960 0.002 0.000 0.300 185 G C -0.254 174.655 174.900 0.015 0.000 1.598 185 G CA -0.067 45.067 45.100 0.056 0.000 0.863 185 G HN -0.106 nan 8.290 nan 0.000 0.614 186 T N -0.261 114.274 114.554 -0.033 0.000 2.897 186 T HA -0.141 4.210 4.350 0.002 0.000 0.271 186 T C 1.517 176.209 174.700 -0.013 0.000 1.084 186 T CA 2.037 64.111 62.100 -0.043 0.000 1.123 186 T CB -0.187 68.645 68.868 -0.061 0.000 0.865 186 T HN 0.440 nan 8.240 nan 0.000 0.496 187 N N 0.787 119.490 118.700 0.005 0.000 2.204 187 N HA 0.088 4.829 4.740 0.002 0.000 0.219 187 N C 0.024 175.563 175.510 0.049 0.000 1.151 187 N CA -0.100 52.961 53.050 0.018 0.000 0.867 187 N CB 0.569 39.060 38.487 0.006 0.000 1.043 187 N HN 0.254 nan 8.380 nan 0.000 0.516 188 V N 2.053 122.012 119.914 0.075 0.000 2.924 188 V HA -0.026 4.095 4.120 0.002 0.000 0.305 188 V C 1.281 177.479 176.094 0.174 0.000 1.073 188 V CA 0.049 62.434 62.300 0.143 0.000 1.098 188 V CB 0.565 32.510 31.823 0.203 0.000 1.000 188 V HN 0.363 nan 8.190 nan 0.000 0.484 189 Y N 4.975 125.278 120.300 0.005 0.000 2.507 189 Y HA 0.383 4.934 4.550 0.002 0.000 0.263 189 Y C 0.683 176.553 175.900 -0.050 0.000 1.093 189 Y CA -0.329 57.760 58.100 -0.018 0.000 1.285 189 Y CB -1.329 37.132 38.460 0.002 0.000 1.115 189 Y HN 0.256 nan 8.280 nan 0.000 0.533 190 V N 4.188 124.062 119.914 -0.066 0.000 3.014 190 V HA -0.230 3.891 4.120 0.002 0.000 0.277 190 V C 0.485 176.360 176.094 -0.364 0.000 1.455 190 V CA 0.966 63.053 62.300 -0.356 0.000 1.467 190 V CB -0.367 31.256 31.823 -0.334 0.000 0.913 190 V HN 0.586 nan 8.190 nan 0.000 0.529 191 E N 2.693 122.691 120.200 -0.337 0.000 2.227 191 E HA 0.229 4.580 4.350 0.002 0.000 0.282 191 E C 0.301 176.788 176.600 -0.188 0.000 1.015 191 E CA -0.674 55.586 56.400 -0.234 0.000 0.823 191 E CB 1.003 30.586 29.700 -0.194 0.000 1.081 191 E HN 0.544 nan 8.360 nan 0.000 0.396 192 D N 2.316 122.629 120.400 -0.145 0.000 2.242 192 D HA -0.235 4.406 4.640 0.002 0.000 0.190 192 D C 1.366 177.633 176.300 -0.056 0.000 1.012 192 D CA 1.384 55.326 54.000 -0.098 0.000 0.875 192 D CB 0.078 40.847 40.800 -0.052 0.000 0.922 192 D HN 0.440 nan 8.370 nan 0.000 0.448 193 R N -0.129 120.344 120.500 -0.045 0.000 2.316 193 R HA 0.037 4.378 4.340 0.002 0.000 0.202 193 R C 2.022 178.311 176.300 -0.017 0.000 1.029 193 R CA 0.336 56.432 56.100 -0.007 0.000 1.018 193 R CB -0.819 29.475 30.300 -0.009 0.000 0.888 193 R HN 0.235 nan 8.270 nan 0.000 0.471 194 T N 0.756 115.271 114.554 -0.065 0.000 2.821 194 T HA -0.069 4.282 4.350 0.002 0.000 0.267 194 T C 2.016 176.724 174.700 0.013 0.000 1.046 194 T CA 1.089 63.157 62.100 -0.053 0.000 1.139 194 T CB -0.031 68.787 68.868 -0.084 0.000 0.871 194 T HN -0.044 nan 8.240 nan 0.000 0.454 195 V N 2.164 122.070 119.914 -0.013 0.000 2.252 195 V HA -0.244 3.877 4.120 0.002 0.000 0.249 195 V C 2.311 178.472 176.094 0.111 0.000 1.056 195 V CA 2.027 64.373 62.300 0.077 0.000 1.022 195 V CB -0.722 31.148 31.823 0.079 0.000 0.641 195 V HN 0.447 nan 8.190 nan 0.000 0.445 196 D N 0.220 120.696 120.400 0.127 0.000 2.127 196 D HA -0.187 4.454 4.640 0.002 0.000 0.190 196 D C 2.122 178.446 176.300 0.041 0.000 1.000 196 D CA 1.730 55.808 54.000 0.129 0.000 0.839 196 D CB -0.870 40.029 40.800 0.164 0.000 0.955 196 D HN 0.314 nan 8.370 nan 0.000 0.446 197 V N 1.016 120.931 119.914 0.002 0.000 2.380 197 V HA -0.270 3.851 4.120 0.002 0.000 0.251 197 V C 2.254 178.307 176.094 -0.068 0.000 1.063 197 V CA 1.788 64.049 62.300 -0.065 0.000 1.055 197 V CB -0.564 31.169 31.823 -0.151 0.000 0.657 197 V HN 0.350 nan 8.190 nan 0.000 0.455 198 H N -1.036 118.093 119.070 0.098 0.000 2.395 198 H HA 0.039 4.596 4.556 0.002 0.000 0.299 198 H C 2.368 177.742 175.328 0.077 0.000 1.070 198 H CA 1.277 57.399 56.048 0.124 0.000 1.356 198 H CB 0.020 29.926 29.762 0.240 0.000 1.401 198 H HN 0.285 nan 8.280 nan 0.000 0.524 199 I N 0.821 121.453 120.570 0.104 0.000 2.226 199 I HA -0.229 3.942 4.170 0.002 0.000 0.245 199 I C 2.726 178.857 176.117 0.023 0.000 1.100 199 I CA 0.908 62.194 61.300 -0.023 0.000 1.374 199 I CB -0.611 37.111 38.000 -0.463 0.000 1.057 199 I HN 0.187 nan 8.210 nan 0.000 0.413 200 R N 1.660 122.177 120.500 0.028 0.000 2.073 200 R HA -0.154 4.187 4.340 0.002 0.000 0.234 200 R C 2.303 178.638 176.300 0.059 0.000 1.134 200 R CA 1.506 57.631 56.100 0.041 0.000 0.952 200 R CB -0.299 30.021 30.300 0.033 0.000 0.850 200 R HN 0.307 nan 8.270 nan 0.000 0.433 201 R N 0.251 120.798 120.500 0.078 0.000 2.092 201 R HA -0.111 4.230 4.340 0.002 0.000 0.231 201 R C 2.247 178.610 176.300 0.104 0.000 1.119 201 R CA 1.145 57.300 56.100 0.092 0.000 0.970 201 R CB -0.431 29.943 30.300 0.123 0.000 0.864 201 R HN 0.135 nan 8.270 nan 0.000 0.440 202 L N 1.034 122.332 121.223 0.127 0.000 2.353 202 L HA -0.108 4.233 4.340 0.002 0.000 0.220 202 L C 1.811 178.745 176.870 0.107 0.000 1.133 202 L CA 1.618 56.534 54.840 0.127 0.000 0.798 202 L CB -0.188 41.972 42.059 0.168 0.000 0.922 202 L HN -0.006 nan 8.230 nan 0.000 0.445 203 R N -0.723 119.828 120.500 0.086 0.000 2.064 203 R HA -0.045 4.296 4.340 0.002 0.000 0.221 203 R C 2.246 178.580 176.300 0.057 0.000 1.136 203 R CA 0.964 57.104 56.100 0.066 0.000 0.980 203 R CB -0.247 30.081 30.300 0.047 0.000 0.876 203 R HN 0.249 nan 8.270 nan 0.000 0.437 204 K N 0.684 121.116 120.400 0.053 0.000 2.160 204 K HA -0.139 4.182 4.320 0.002 0.000 0.206 204 K C 1.734 178.365 176.600 0.052 0.000 1.047 204 K CA 1.641 57.955 56.287 0.045 0.000 0.930 204 K CB -0.027 32.499 32.500 0.043 0.000 0.720 204 K HN 0.168 nan 8.250 nan 0.000 0.450 205 A N 0.447 123.305 122.820 0.064 0.000 2.072 205 A HA 0.066 4.387 4.320 0.002 0.000 0.216 205 A C 1.730 179.357 177.584 0.071 0.000 1.156 205 A CA 0.472 52.549 52.037 0.066 0.000 0.701 205 A CB -0.043 19.002 19.000 0.075 0.000 0.816 205 A HN 0.309 nan 8.150 nan 0.000 0.458 206 L N -0.455 120.818 121.223 0.082 0.000 2.611 206 L HA 0.061 4.402 4.340 0.002 0.000 0.229 206 L C 1.840 178.775 176.870 0.109 0.000 1.137 206 L CA 0.105 55.009 54.840 0.106 0.000 0.901 206 L CB -0.108 42.033 42.059 0.137 0.000 1.098 206 L HN 0.489 nan 8.230 nan 0.000 0.456 207 E N 0.562 120.803 120.200 0.069 0.000 2.028 207 E HA -0.186 4.165 4.350 0.002 0.000 0.191 207 E C -0.573 176.054 176.600 0.046 0.000 0.988 207 E CA 0.958 57.384 56.400 0.043 0.000 0.799 207 E CB -0.740 28.977 29.700 0.027 0.000 0.755 207 E HN 0.368 nan 8.360 nan 0.000 0.447 208 P HA -0.203 nan 4.420 nan 0.000 0.219 208 P C 1.003 178.343 177.300 0.067 0.000 1.153 208 P CA 1.896 65.028 63.100 0.054 0.000 0.865 208 P CB -0.112 31.622 31.700 0.056 0.000 0.788 209 G N -3.022 105.857 108.800 0.131 0.000 3.233 209 G HA2 0.344 4.305 3.960 0.002 0.000 0.234 209 G HA3 0.344 4.305 3.960 0.002 0.000 0.234 209 G C 1.003 175.879 174.900 -0.040 0.000 1.137 209 G CA 0.327 45.522 45.100 0.158 0.000 0.763 209 G HN 0.412 nan 8.290 nan 0.000 0.549 210 G N 0.037 108.814 108.800 -0.037 0.000 2.155 210 G HA2 -0.320 3.641 3.960 0.002 0.000 0.257 210 G HA3 -0.320 3.641 3.960 0.002 0.000 0.257 210 G C 0.689 175.448 174.900 -0.235 0.000 0.983 210 G CA 0.766 45.778 45.100 -0.146 0.000 0.676 210 G HN 0.619 nan 8.290 nan 0.000 0.528 211 H N 0.887 119.928 119.070 -0.048 0.000 2.563 211 H HA 0.117 4.674 4.556 0.001 0.000 0.272 211 H C 2.189 177.480 175.328 -0.061 0.000 1.005 211 H CA 1.138 57.157 56.048 -0.048 0.000 1.171 211 H CB 0.174 29.955 29.762 0.032 0.000 1.351 211 H HN 0.598 nan 8.280 nan 0.000 0.602 212 D N 0.731 121.139 120.400 0.013 0.000 2.221 212 D HA -0.185 4.456 4.640 0.002 0.000 0.204 212 D C 1.742 177.984 176.300 -0.097 0.000 0.982 212 D CA 0.604 54.602 54.000 -0.003 0.000 0.857 212 D CB -0.286 40.510 40.800 -0.007 0.000 0.934 212 D HN 0.304 nan 8.370 nan 0.000 0.475 213 R N -0.306 120.058 120.500 -0.228 0.000 2.154 213 R HA -0.057 4.285 4.340 0.002 0.000 0.248 213 R C 2.242 178.336 176.300 -0.343 0.000 1.155 213 R CA 1.417 57.275 56.100 -0.403 0.000 0.979 213 R CB -0.332 29.459 30.300 -0.849 0.000 0.869 213 R HN 0.322 nan 8.270 nan 0.000 0.452 214 M N -0.012 119.425 119.600 -0.272 0.000 2.492 214 M HA -0.018 4.463 4.480 0.002 0.000 0.262 214 M C 0.293 176.329 176.300 -0.440 0.000 1.090 214 M CA 0.595 55.656 55.300 -0.400 0.000 1.110 214 M CB 0.559 32.782 32.600 -0.627 0.000 1.407 214 M HN -0.180 nan 8.290 nan 0.000 0.470 215 V N 2.147 121.970 119.914 -0.151 0.000 2.299 215 V HA 0.114 4.235 4.120 0.002 0.000 0.255 215 V C -0.220 175.847 176.094 -0.046 0.000 1.100 215 V CA -0.115 62.139 62.300 -0.077 0.000 0.938 215 V CB -0.111 31.720 31.823 0.014 0.000 1.139 215 V HN 0.313 nan 8.190 nan 0.000 0.490 216 Q N 2.321 122.093 119.800 -0.046 0.000 2.256 216 Q HA 0.462 4.803 4.340 0.002 0.000 0.257 216 Q C 0.107 176.199 176.000 0.154 0.000 0.936 216 Q CA -0.350 55.476 55.803 0.038 0.000 0.903 216 Q CB 1.973 30.707 28.738 -0.005 0.000 1.263 216 Q HN 0.641 nan 8.270 nan 0.000 0.440 217 T N 1.013 115.650 114.554 0.138 0.000 2.913 217 T HA 0.402 4.753 4.350 0.002 0.000 0.287 217 T C -0.505 174.164 174.700 -0.051 0.000 1.008 217 T CA -0.447 61.677 62.100 0.041 0.000 1.067 217 T CB 0.772 69.660 68.868 0.033 0.000 0.996 217 T HN 0.286 nan 8.240 nan 0.000 0.513 218 V N 3.024 122.850 119.914 -0.147 0.000 2.516 218 V HA 0.306 4.427 4.120 0.002 0.000 0.271 218 V C 0.194 176.214 176.094 -0.123 0.000 0.992 218 V CA -0.949 61.292 62.300 -0.097 0.000 0.857 218 V CB 1.006 32.790 31.823 -0.065 0.000 1.047 218 V HN 0.807 nan 8.190 nan 0.000 0.455 219 R N 3.186 123.630 120.500 -0.093 0.000 2.504 219 R HA 0.133 4.474 4.340 0.002 0.000 0.302 219 R C 1.394 177.652 176.300 -0.070 0.000 0.893 219 R CA 1.819 57.871 56.100 -0.079 0.000 1.138 219 R CB -0.065 30.206 30.300 -0.049 0.000 0.880 219 R HN 1.278 nan 8.270 nan 0.000 0.415 220 G N 2.814 111.571 108.800 -0.073 0.000 2.180 220 G HA2 -0.333 3.628 3.960 0.002 0.000 0.263 220 G HA3 -0.333 3.628 3.960 0.002 0.000 0.263 220 G C 0.511 175.381 174.900 -0.050 0.000 0.989 220 G CA 0.862 45.930 45.100 -0.053 0.000 0.692 220 G HN 0.687 nan 8.290 nan 0.000 0.526 221 T N -2.070 112.442 114.554 -0.071 0.000 3.177 221 T HA 0.554 4.905 4.350 0.002 0.000 0.262 221 T C 1.468 176.137 174.700 -0.052 0.000 0.959 221 T CA 1.633 63.704 62.100 -0.049 0.000 0.996 221 T CB 0.850 69.691 68.868 -0.044 0.000 1.185 221 T HN 1.940 nan 8.240 nan 0.000 0.486 222 G N 0.293 109.010 108.800 -0.139 0.000 2.295 222 G HA2 0.220 4.181 3.960 0.002 0.000 0.155 222 G HA3 0.220 4.181 3.960 0.002 0.000 0.155 222 G C -1.999 172.674 174.900 -0.379 0.000 1.307 222 G CA -0.925 44.059 45.100 -0.194 0.000 1.140 222 G HN 0.232 nan 8.290 nan 0.000 0.470 223 Y N 0.283 120.704 120.300 0.201 0.000 2.562 223 Y HA 0.875 5.426 4.550 0.002 0.000 0.343 223 Y C 0.606 176.624 175.900 0.196 0.000 1.025 223 Y CA -0.687 57.528 58.100 0.192 0.000 1.082 223 Y CB 2.317 40.946 38.460 0.282 0.000 1.264 223 Y HN 0.729 nan 8.280 nan 0.000 0.478 224 R N 1.230 121.865 120.500 0.225 0.000 2.774 224 R HA 0.577 4.918 4.340 0.002 0.000 0.272 224 R C -2.394 173.866 176.300 -0.067 0.000 1.000 224 R CA -0.721 55.447 56.100 0.113 0.000 0.906 224 R CB 1.727 32.061 30.300 0.057 0.000 1.227 224 R HN 0.698 nan 8.270 nan 0.000 0.468 225 F N 1.732 121.579 119.950 -0.172 0.000 2.493 225 F HA 0.593 5.120 4.527 0.001 0.000 0.329 225 F C -1.071 174.705 175.800 -0.039 0.000 1.126 225 F CA -0.128 57.741 58.000 -0.218 0.000 0.937 225 F CB 2.079 40.944 39.000 -0.225 0.000 1.146 225 F HN 0.469 nan 8.300 nan 0.000 0.442 226 S N 2.387 117.771 115.700 -0.527 0.000 2.537 226 S HA 0.321 4.792 4.470 0.002 0.000 0.270 226 S C 0.316 174.759 174.600 -0.261 0.000 1.142 226 S CA -0.042 57.999 58.200 -0.265 0.000 0.870 226 S CB 1.475 64.605 63.200 -0.116 0.000 1.112 226 S HN 0.777 nan 8.310 nan 0.000 0.466 227 T N 1.129 115.571 114.554 -0.188 0.000 3.067 227 T HA 0.258 4.609 4.350 0.002 0.000 0.261 227 T C 0.627 175.009 174.700 -0.530 0.000 1.110 227 T CA 0.271 62.251 62.100 -0.200 0.000 1.113 227 T CB -0.217 68.573 68.868 -0.130 0.000 0.917 227 T HN 0.537 nan 8.240 nan 0.000 0.499 228 R N 1.323 121.559 120.500 -0.439 0.000 2.486 228 R HA 0.666 5.007 4.340 0.002 0.000 0.286 228 R C -0.875 175.140 176.300 -0.474 0.000 0.999 228 R CA -0.780 54.981 56.100 -0.564 0.000 0.993 228 R CB 0.832 30.971 30.300 -0.268 0.000 1.084 228 R HN 0.407 nan 8.270 nan 0.000 0.487 229 F N 0.000 119.902 119.950 -0.081 0.000 2.286 229 F HA 0.000 4.528 4.527 0.001 0.000 0.279 229 F CA 0.000 57.954 58.000 -0.077 0.000 1.383 229 F CB 0.000 38.942 39.000 -0.097 0.000 1.145 229 F HN 0.000 nan 8.300 nan 0.000 0.574