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 1fc3_1_B DATA FIRST_RESID 141 DATA SEQUENCE KPKNLDASIT SIIHEIGVPA HIKGYLYLRE AIAMVYHDIE LLGSITKVLY DATA SEQUENCE PDIAKKYNTT ASRVERAIRH AIEVAWSRGN LXXXXXXXXX XXXXXKAKPT DATA SEQUENCE NSEFIAMVAD KLRLE 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 141 K HA 0.000 nan 4.320 nan 0.000 0.191 141 K C 0.000 176.615 176.600 0.025 0.000 0.988 141 K CA 0.000 56.306 56.287 0.033 0.000 0.838 141 K CB 0.000 32.522 32.500 0.037 0.000 1.064 142 P HA -0.277 nan 4.420 nan 0.000 0.219 142 P C 1.133 178.441 177.300 0.013 0.000 1.153 142 P CA 2.213 65.340 63.100 0.045 0.000 0.865 142 P CB 0.166 31.897 31.700 0.051 0.000 0.788 143 K N -0.795 119.612 120.400 0.012 0.000 1.985 143 K HA -0.227 4.094 4.320 0.002 0.000 0.210 143 K C 2.026 178.619 176.600 -0.012 0.000 1.047 143 K CA 1.893 58.183 56.287 0.005 0.000 0.932 143 K CB -0.797 31.708 32.500 0.008 0.000 0.716 143 K HN -0.091 nan 8.250 nan 0.000 0.439 144 N N 1.289 119.979 118.700 -0.016 0.000 2.069 144 N HA -0.180 4.561 4.740 0.002 0.000 0.191 144 N C 1.874 177.344 175.510 -0.068 0.000 1.031 144 N CA 1.241 54.272 53.050 -0.032 0.000 0.852 144 N CB -0.340 38.131 38.487 -0.027 0.000 1.018 144 N HN 0.298 nan 8.380 nan 0.000 0.423 145 L N 0.279 121.448 121.223 -0.089 0.000 2.056 145 L HA -0.192 4.149 4.340 0.002 0.000 0.207 145 L C 1.769 178.555 176.870 -0.140 0.000 1.078 145 L CA 1.907 56.640 54.840 -0.180 0.000 0.749 145 L CB -0.520 41.399 42.059 -0.233 0.000 0.901 145 L HN 0.223 nan 8.230 nan 0.000 0.433 146 D N -0.431 119.925 120.400 -0.074 0.000 2.144 146 D HA -0.159 4.482 4.640 0.002 0.000 0.200 146 D C 2.120 178.389 176.300 -0.052 0.000 0.978 146 D CA 1.296 55.265 54.000 -0.052 0.000 0.833 146 D CB 0.190 40.985 40.800 -0.008 0.000 0.961 146 D HN 0.336 nan 8.370 nan 0.000 0.470 147 A N -0.048 122.747 122.820 -0.042 0.000 1.883 147 A HA -0.190 4.131 4.320 0.002 0.000 0.217 147 A C 2.386 179.942 177.584 -0.046 0.000 1.186 147 A CA 2.323 54.340 52.037 -0.034 0.000 0.624 147 A CB -0.862 18.122 19.000 -0.027 0.000 0.822 147 A HN 0.304 nan 8.150 nan 0.000 0.444 148 S N -0.173 115.487 115.700 -0.067 0.000 2.383 148 S HA -0.060 4.411 4.470 0.002 0.000 0.227 148 S C 1.789 176.343 174.600 -0.077 0.000 1.026 148 S CA 1.351 59.509 58.200 -0.070 0.000 0.981 148 S CB -0.490 62.654 63.200 -0.094 0.000 0.818 148 S HN 0.528 nan 8.310 nan 0.000 0.472 149 I N 1.613 122.120 120.570 -0.104 0.000 2.226 149 I HA -0.177 3.994 4.170 0.002 0.000 0.245 149 I C 2.485 178.546 176.117 -0.093 0.000 1.100 149 I CA 1.151 62.389 61.300 -0.104 0.000 1.374 149 I CB -0.738 37.193 38.000 -0.115 0.000 1.057 149 I HN 0.256 nan 8.210 nan 0.000 0.413 150 T N -0.543 113.957 114.554 -0.089 0.000 2.821 150 T HA -0.174 4.177 4.350 0.002 0.000 0.267 150 T C 2.097 176.806 174.700 0.015 0.000 1.046 150 T CA 1.714 63.757 62.100 -0.096 0.000 1.139 150 T CB -0.174 68.674 68.868 -0.032 0.000 0.871 150 T HN 0.319 nan 8.240 nan 0.000 0.454 151 S N 0.453 116.161 115.700 0.013 0.000 2.383 151 S HA -0.015 4.456 4.470 0.002 0.000 0.227 151 S C 1.996 176.651 174.600 0.092 0.000 1.026 151 S CA 0.755 58.987 58.200 0.053 0.000 0.981 151 S CB -0.394 62.814 63.200 0.015 0.000 0.818 151 S HN 0.455 nan 8.310 nan 0.000 0.472 152 I N 2.061 122.655 120.570 0.040 0.000 2.233 152 I HA -0.116 4.055 4.170 0.002 0.000 0.243 152 I C 2.284 178.453 176.117 0.087 0.000 1.093 152 I CA 1.353 62.677 61.300 0.041 0.000 1.380 152 I CB -0.395 37.596 38.000 -0.015 0.000 1.067 152 I HN 0.447 nan 8.210 nan 0.000 0.413 153 I N -1.734 118.882 120.570 0.077 0.000 2.361 153 I HA -0.294 3.877 4.170 0.002 0.000 0.251 153 I C 2.673 178.930 176.117 0.234 0.000 1.133 153 I CA 1.682 63.070 61.300 0.147 0.000 1.413 153 I CB -0.926 37.105 38.000 0.053 0.000 1.073 153 I HN 0.306 nan 8.210 nan 0.000 0.424 154 H N 1.668 120.850 119.070 0.187 0.000 2.321 154 H HA -0.211 4.346 4.556 0.002 0.000 0.300 154 H C 2.122 177.537 175.328 0.145 0.000 1.087 154 H CA 2.337 58.538 56.048 0.254 0.000 1.319 154 H CB 0.089 29.988 29.762 0.229 0.000 1.379 154 H HN 0.578 nan 8.280 nan 0.000 0.501 155 E N 0.454 120.768 120.200 0.190 0.000 2.106 155 E HA -0.110 4.241 4.350 0.002 0.000 0.192 155 E C 2.495 179.130 176.600 0.058 0.000 0.984 155 E CA 0.760 57.223 56.400 0.105 0.000 0.806 155 E CB -0.022 29.744 29.700 0.110 0.000 0.750 155 E HN 0.511 nan 8.360 nan 0.000 0.458 156 I N -0.095 120.532 120.570 0.095 0.000 2.454 156 I HA -0.161 4.010 4.170 0.002 0.000 0.254 156 I C 1.596 177.758 176.117 0.075 0.000 1.156 156 I CA 1.273 62.644 61.300 0.118 0.000 1.433 156 I CB -0.101 38.036 38.000 0.228 0.000 1.082 156 I HN 0.488 nan 8.210 nan 0.000 0.432 157 G N 0.365 109.185 108.800 0.033 0.000 2.154 157 G HA2 -0.180 3.781 3.960 0.002 0.000 0.186 157 G HA3 -0.180 3.781 3.960 0.002 0.000 0.186 157 G C 0.138 175.032 174.900 -0.011 0.000 1.000 157 G CA -0.242 44.841 45.100 -0.028 0.000 0.664 157 G HN 0.086 nan 8.290 nan 0.000 0.513 158 V N 2.122 122.075 119.914 0.065 0.000 2.479 158 V HA 0.317 4.438 4.120 0.002 0.000 0.281 158 V C -1.360 174.775 176.094 0.069 0.000 1.031 158 V CA -0.998 61.348 62.300 0.076 0.000 1.038 158 V CB 0.975 32.906 31.823 0.180 0.000 0.981 158 V HN 0.169 nan 8.190 nan 0.000 0.478 159 P HA 0.070 nan 4.420 nan 0.000 0.264 159 P C 0.508 177.556 177.300 -0.420 0.000 1.193 159 P CA 0.134 63.129 63.100 -0.175 0.000 0.763 159 P CB 0.737 32.325 31.700 -0.188 0.000 0.810 160 A N 3.857 126.364 122.820 -0.522 0.000 2.067 160 A HA -0.183 4.138 4.320 0.002 0.000 0.219 160 A C 1.627 178.788 177.584 -0.706 0.000 1.158 160 A CA 1.204 52.535 52.037 -1.176 0.000 0.661 160 A CB -1.190 17.495 19.000 -0.526 0.000 0.801 160 A HN 0.752 nan 8.150 nan 0.000 0.452 161 H N -0.321 118.533 119.070 -0.360 0.000 2.548 161 H HA 0.235 4.792 4.556 0.002 0.000 0.265 161 H C 0.753 175.989 175.328 -0.153 0.000 0.969 161 H CA 0.285 56.208 56.048 -0.209 0.000 1.155 161 H CB -0.851 28.833 29.762 -0.130 0.000 1.394 161 H HN 0.597 nan 8.280 nan 0.000 0.570 162 I N -1.052 119.176 120.570 -0.570 0.000 2.834 162 I HA 0.201 4.372 4.170 0.002 0.000 0.305 162 I C 0.948 176.907 176.117 -0.263 0.000 1.008 162 I CA -0.967 60.110 61.300 -0.372 0.000 1.273 162 I CB 1.554 39.364 38.000 -0.315 0.000 1.432 162 I HN -0.231 nan 8.210 nan 0.000 0.557 163 K N 2.682 122.903 120.400 -0.299 0.000 2.097 163 K HA -0.030 4.291 4.320 0.002 0.000 0.205 163 K C 1.906 178.034 176.600 -0.785 0.000 1.050 163 K CA 1.532 57.462 56.287 -0.595 0.000 0.938 163 K CB -0.372 31.806 32.500 -0.537 0.000 0.718 163 K HN 0.968 nan 8.250 nan 0.000 0.442 164 G N 0.075 108.669 108.800 -0.343 0.000 2.471 164 G HA2 -0.261 3.700 3.960 0.002 0.000 0.219 164 G HA3 -0.261 3.700 3.960 0.002 0.000 0.219 164 G C 1.288 176.153 174.900 -0.058 0.000 1.125 164 G CA 0.329 45.341 45.100 -0.145 0.000 0.775 164 G HN 0.304 nan 8.290 nan 0.000 0.548 165 Y N 0.427 120.603 120.300 -0.208 0.000 2.263 165 Y HA 0.115 4.666 4.550 0.001 0.000 0.292 165 Y C 2.405 178.244 175.900 -0.103 0.000 1.130 165 Y CA 1.088 59.119 58.100 -0.115 0.000 1.179 165 Y CB -0.043 38.350 38.460 -0.113 0.000 0.998 165 Y HN 0.120 nan 8.280 nan 0.000 0.532 166 L N -0.912 120.285 121.223 -0.044 0.000 2.056 166 L HA -0.245 4.096 4.340 0.002 0.000 0.207 166 L C 1.967 178.824 176.870 -0.022 0.000 1.078 166 L CA 1.549 56.326 54.840 -0.105 0.000 0.749 166 L CB -0.467 41.398 42.059 -0.325 0.000 0.901 166 L HN 0.352 nan 8.230 nan 0.000 0.433 167 Y N -0.740 119.515 120.300 -0.074 0.000 2.293 167 Y HA -0.249 4.302 4.550 0.001 0.000 0.291 167 Y C 2.520 178.447 175.900 0.045 0.000 1.137 167 Y CA 0.228 58.318 58.100 -0.017 0.000 1.202 167 Y CB -0.015 38.435 38.460 -0.017 0.000 0.990 167 Y HN 0.187 nan 8.280 nan 0.000 0.537 168 L N -0.109 121.210 121.223 0.160 0.000 2.046 168 L HA -0.224 4.117 4.340 0.002 0.000 0.208 168 L C 2.492 179.405 176.870 0.072 0.000 1.077 168 L CA 1.264 56.181 54.840 0.128 0.000 0.747 168 L CB -0.371 41.747 42.059 0.097 0.000 0.896 168 L HN 0.174 nan 8.230 nan 0.000 0.432 169 R N -0.434 120.064 120.500 -0.003 0.000 2.091 169 R HA -0.164 4.177 4.340 0.002 0.000 0.238 169 R C 2.219 178.557 176.300 0.064 0.000 1.136 169 R CA 1.302 57.391 56.100 -0.018 0.000 0.959 169 R CB -0.206 30.065 30.300 -0.049 0.000 0.856 169 R HN 0.379 nan 8.270 nan 0.000 0.437 170 E N 0.295 120.577 120.200 0.136 0.000 2.072 170 E HA -0.108 4.243 4.350 0.002 0.000 0.190 170 E C 2.058 178.748 176.600 0.150 0.000 0.982 170 E CA 1.188 57.692 56.400 0.173 0.000 0.803 170 E CB -0.146 29.713 29.700 0.265 0.000 0.755 170 E HN 0.337 nan 8.360 nan 0.000 0.453 171 A N 1.430 124.348 122.820 0.162 0.000 1.898 171 A HA -0.123 4.199 4.320 0.002 0.000 0.216 171 A C 2.289 179.940 177.584 0.110 0.000 1.181 171 A CA 0.990 53.116 52.037 0.149 0.000 0.620 171 A CB -0.626 18.496 19.000 0.203 0.000 0.819 171 A HN 0.132 nan 8.150 nan 0.000 0.442 172 I N -0.316 120.311 120.570 0.096 0.000 2.315 172 I HA -0.243 3.928 4.170 0.002 0.000 0.248 172 I C 2.930 179.082 176.117 0.059 0.000 1.117 172 I CA 0.917 62.254 61.300 0.062 0.000 1.404 172 I CB -0.282 37.733 38.000 0.024 0.000 1.071 172 I HN 0.359 nan 8.210 nan 0.000 0.419 173 A N 0.583 123.435 122.820 0.053 0.000 1.902 173 A HA -0.206 4.115 4.320 0.002 0.000 0.217 173 A C 2.369 180.051 177.584 0.163 0.000 1.181 173 A CA 1.519 53.588 52.037 0.054 0.000 0.623 173 A CB -0.521 18.522 19.000 0.072 0.000 0.818 173 A HN 0.307 nan 8.150 nan 0.000 0.443 174 M N -0.806 118.889 119.600 0.159 0.000 2.117 174 M HA -0.124 4.357 4.480 0.002 0.000 0.262 174 M C 2.090 178.476 176.300 0.142 0.000 1.065 174 M CA 1.340 56.743 55.300 0.172 0.000 1.114 174 M CB -0.308 32.360 32.600 0.113 0.000 1.361 174 M HN 0.269 nan 8.290 nan 0.000 0.408 175 V N -0.787 119.185 119.914 0.097 0.000 2.427 175 V HA -0.274 3.847 4.120 0.002 0.000 0.248 175 V C 2.063 178.186 176.094 0.047 0.000 1.051 175 V CA 1.658 63.992 62.300 0.056 0.000 1.048 175 V CB -0.924 30.920 31.823 0.035 0.000 0.666 175 V HN 0.451 nan 8.190 nan 0.000 0.456 176 Y N 1.209 121.464 120.300 -0.075 0.000 2.151 176 Y HA -0.352 4.199 4.550 0.002 0.000 0.284 176 Y C 2.495 178.305 175.900 -0.150 0.000 1.166 176 Y CA 2.450 60.459 58.100 -0.151 0.000 1.163 176 Y CB -0.417 37.889 38.460 -0.257 0.000 0.974 176 Y HN 0.426 nan 8.280 nan 0.000 0.511 177 H N -1.191 117.921 119.070 0.070 0.000 2.403 177 H HA 0.033 4.590 4.556 0.002 0.000 0.298 177 H C -0.032 175.250 175.328 -0.076 0.000 1.059 177 H CA 1.225 57.261 56.048 -0.020 0.000 1.363 177 H CB 0.260 30.078 29.762 0.094 0.000 1.410 177 H HN 0.201 nan 8.280 nan 0.000 0.528 178 D N 0.442 120.886 120.400 0.074 0.000 2.363 178 D HA 0.104 4.745 4.640 0.002 0.000 0.258 178 D C 0.952 177.249 176.300 -0.006 0.000 1.259 178 D CA -0.001 54.013 54.000 0.023 0.000 0.921 178 D CB 1.000 41.825 40.800 0.042 0.000 1.201 178 D HN 0.365 nan 8.370 nan 0.000 0.524 179 I N -0.770 119.778 120.570 -0.036 0.000 2.567 179 I HA -0.202 3.969 4.170 0.002 0.000 0.257 179 I C 2.060 178.160 176.117 -0.028 0.000 1.184 179 I CA 0.933 62.212 61.300 -0.035 0.000 1.451 179 I CB -0.428 37.542 38.000 -0.049 0.000 1.089 179 I HN 0.154 nan 8.210 nan 0.000 0.441 180 E N 2.448 122.633 120.200 -0.025 0.000 2.333 180 E HA -0.194 4.157 4.350 0.002 0.000 0.198 180 E C 1.982 178.565 176.600 -0.028 0.000 1.007 180 E CA 1.042 57.427 56.400 -0.025 0.000 0.845 180 E CB -0.490 29.197 29.700 -0.022 0.000 0.766 180 E HN 0.650 nan 8.360 nan 0.000 0.507 181 L N 0.635 121.842 121.223 -0.026 0.000 2.362 181 L HA -0.084 4.257 4.340 0.002 0.000 0.219 181 L C 2.378 179.211 176.870 -0.062 0.000 1.134 181 L CA 0.396 55.213 54.840 -0.038 0.000 0.807 181 L CB -0.309 41.735 42.059 -0.024 0.000 0.927 181 L HN 0.189 nan 8.230 nan 0.000 0.447 182 L N -0.232 120.960 121.223 -0.051 0.000 2.127 182 L HA -0.157 4.184 4.340 0.002 0.000 0.211 182 L C 2.481 179.312 176.870 -0.066 0.000 1.089 182 L CA 1.335 56.139 54.840 -0.060 0.000 0.757 182 L CB -0.881 41.157 42.059 -0.036 0.000 0.899 182 L HN 0.321 nan 8.230 nan 0.000 0.434 183 G N -1.349 107.420 108.800 -0.051 0.000 2.650 183 G HA2 -0.131 3.830 3.960 0.002 0.000 0.214 183 G HA3 -0.131 3.830 3.960 0.002 0.000 0.214 183 G C 1.184 176.054 174.900 -0.051 0.000 1.136 183 G CA 0.801 45.875 45.100 -0.044 0.000 0.789 183 G HN 0.487 nan 8.290 nan 0.000 0.536 184 S N -0.908 114.750 115.700 -0.070 0.000 2.855 184 S HA 0.254 4.725 4.470 0.002 0.000 0.249 184 S C 1.534 176.061 174.600 -0.122 0.000 1.033 184 S CA -0.400 57.757 58.200 -0.072 0.000 1.038 184 S CB 0.060 63.228 63.200 -0.052 0.000 0.960 184 S HN 0.183 nan 8.310 nan 0.000 0.548 185 I N 2.856 123.315 120.570 -0.186 0.000 2.248 185 I HA -0.231 3.940 4.170 0.002 0.000 0.248 185 I C 2.611 178.434 176.117 -0.489 0.000 1.107 185 I CA 2.085 63.150 61.300 -0.392 0.000 1.373 185 I CB -0.124 37.602 38.000 -0.457 0.000 1.055 185 I HN 0.658 nan 8.210 nan 0.000 0.418 186 T N -2.574 111.854 114.554 -0.209 0.000 3.023 186 T HA -0.022 4.329 4.350 0.002 0.000 0.266 186 T C 1.663 176.383 174.700 0.034 0.000 1.093 186 T CA 0.456 62.562 62.100 0.009 0.000 1.129 186 T CB -0.006 68.919 68.868 0.094 0.000 0.899 186 T HN 0.183 nan 8.240 nan 0.000 0.491 187 K N 0.187 120.576 120.400 -0.019 0.000 2.355 187 K HA 0.421 4.742 4.320 0.002 0.000 0.198 187 K C 1.408 178.003 176.600 -0.009 0.000 1.039 187 K CA 0.164 56.451 56.287 -0.000 0.000 1.075 187 K CB 0.898 33.395 32.500 -0.005 0.000 0.870 187 K HN 0.347 nan 8.250 nan 0.000 0.540 188 V N 0.247 120.140 119.914 -0.036 0.000 3.449 188 V HA 0.066 4.187 4.120 0.002 0.000 0.208 188 V C 1.894 177.971 176.094 -0.030 0.000 1.269 188 V CA 0.086 62.368 62.300 -0.030 0.000 1.301 188 V CB -0.206 31.595 31.823 -0.037 0.000 1.306 188 V HN 0.020 nan 8.190 nan 0.000 0.531 189 L N -0.710 120.465 121.223 -0.080 0.000 2.027 189 L HA -0.176 4.165 4.340 0.002 0.000 0.206 189 L C 2.437 179.326 176.870 0.032 0.000 1.074 189 L CA 2.100 56.903 54.840 -0.061 0.000 0.745 189 L CB -0.293 41.688 42.059 -0.131 0.000 0.898 189 L HN 0.420 nan 8.230 nan 0.000 0.433 190 Y N -0.191 120.104 120.300 -0.008 0.000 2.145 190 Y HA -0.165 4.386 4.550 0.002 0.000 0.286 190 Y C -0.200 175.672 175.900 -0.047 0.000 1.145 190 Y CA 0.645 58.725 58.100 -0.034 0.000 1.148 190 Y CB -1.506 36.935 38.460 -0.030 0.000 0.981 190 Y HN 0.323 nan 8.280 nan 0.000 0.507 191 P HA -0.132 nan 4.420 nan 0.000 0.216 191 P C 0.704 178.022 177.300 0.031 0.000 1.150 191 P CA 1.831 64.965 63.100 0.055 0.000 0.837 191 P CB 0.013 31.737 31.700 0.039 0.000 0.786 192 D N -0.754 119.666 120.400 0.033 0.000 2.117 192 D HA -0.112 4.529 4.640 0.002 0.000 0.197 192 D C 2.008 178.322 176.300 0.023 0.000 0.987 192 D CA 0.960 54.972 54.000 0.019 0.000 0.829 192 D CB -0.747 40.065 40.800 0.020 0.000 0.961 192 D HN 0.179 nan 8.370 nan 0.000 0.460 193 I N 0.980 121.583 120.570 0.055 0.000 2.179 193 I HA -0.254 3.917 4.170 0.002 0.000 0.242 193 I C 2.438 178.578 176.117 0.039 0.000 1.088 193 I CA 0.993 62.344 61.300 0.084 0.000 1.357 193 I CB -0.300 37.740 38.000 0.066 0.000 1.051 193 I HN -0.063 nan 8.210 nan 0.000 0.409 194 A N 0.821 123.617 122.820 -0.040 0.000 1.908 194 A HA -0.289 4.032 4.320 0.002 0.000 0.218 194 A C 2.409 179.992 177.584 -0.001 0.000 1.181 194 A CA 2.111 54.119 52.037 -0.048 0.000 0.627 194 A CB -0.578 18.392 19.000 -0.050 0.000 0.818 194 A HN 0.394 nan 8.150 nan 0.000 0.445 195 K N -0.158 120.235 120.400 -0.012 0.000 2.097 195 K HA -0.150 4.171 4.320 0.002 0.000 0.205 195 K C 2.128 178.691 176.600 -0.062 0.000 1.050 195 K CA 1.632 57.905 56.287 -0.023 0.000 0.938 195 K CB -0.174 32.313 32.500 -0.022 0.000 0.718 195 K HN 0.457 nan 8.250 nan 0.000 0.442 196 K N -0.341 119.986 120.400 -0.122 0.000 2.097 196 K HA -0.152 4.169 4.320 0.002 0.000 0.205 196 K C 0.877 177.239 176.600 -0.396 0.000 1.050 196 K CA 1.410 57.512 56.287 -0.308 0.000 0.938 196 K CB -0.024 32.184 32.500 -0.487 0.000 0.718 196 K HN 0.214 nan 8.250 nan 0.000 0.442 197 Y N 0.659 120.982 120.300 0.038 0.000 2.524 197 Y HA 0.174 4.725 4.550 0.002 0.000 0.266 197 Y C 0.040 175.976 175.900 0.060 0.000 1.180 197 Y CA -0.229 57.920 58.100 0.081 0.000 1.244 197 Y CB 0.065 38.635 38.460 0.183 0.000 1.125 197 Y HN 0.196 nan 8.280 nan 0.000 0.524 198 N N 1.136 119.896 118.700 0.099 0.000 2.738 198 N HA -0.219 4.522 4.740 0.002 0.000 0.249 198 N C -0.229 175.330 175.510 0.082 0.000 1.047 198 N CA 0.934 54.028 53.050 0.072 0.000 0.707 198 N CB -0.509 38.020 38.487 0.071 0.000 0.937 198 N HN 0.455 nan 8.380 nan 0.000 0.545 199 T N -1.477 113.119 114.554 0.070 0.000 2.591 199 T HA 0.608 4.959 4.350 0.002 0.000 0.274 199 T C -0.362 174.342 174.700 0.007 0.000 0.945 199 T CA 0.485 62.614 62.100 0.049 0.000 1.087 199 T CB 1.619 70.536 68.868 0.082 0.000 1.416 199 T HN 0.313 nan 8.240 nan 0.000 0.514 200 T N -0.770 113.775 114.554 -0.015 0.000 2.932 200 T HA 0.738 5.089 4.350 0.002 0.000 0.289 200 T C 1.393 176.059 174.700 -0.057 0.000 1.039 200 T CA -0.111 61.974 62.100 -0.024 0.000 1.024 200 T CB 1.257 70.117 68.868 -0.014 0.000 1.090 200 T HN 0.736 nan 8.240 nan 0.000 0.496 201 A N 1.180 123.980 122.820 -0.033 0.000 1.933 201 A HA -0.009 4.312 4.320 0.002 0.000 0.218 201 A C 2.562 180.090 177.584 -0.094 0.000 1.175 201 A CA 2.158 54.178 52.037 -0.029 0.000 0.628 201 A CB -1.331 17.702 19.000 0.055 0.000 0.814 201 A HN 0.916 nan 8.150 nan 0.000 0.444 202 S N -0.751 114.913 115.700 -0.060 0.000 2.383 202 S HA -0.153 4.318 4.470 0.002 0.000 0.227 202 S C 2.156 176.696 174.600 -0.100 0.000 1.026 202 S CA 1.336 59.492 58.200 -0.073 0.000 0.981 202 S CB -0.311 62.870 63.200 -0.032 0.000 0.818 202 S HN 0.622 nan 8.310 nan 0.000 0.472 203 R N 0.111 120.565 120.500 -0.076 0.000 2.092 203 R HA -0.001 4.340 4.340 0.002 0.000 0.231 203 R C 2.249 178.510 176.300 -0.065 0.000 1.119 203 R CA 1.403 57.476 56.100 -0.046 0.000 0.970 203 R CB -0.525 29.773 30.300 -0.005 0.000 0.864 203 R HN 0.309 nan 8.270 nan 0.000 0.440 204 V N 1.338 121.129 119.914 -0.204 0.000 2.261 204 V HA -0.248 3.873 4.120 0.002 0.000 0.246 204 V C 2.497 178.385 176.094 -0.343 0.000 1.047 204 V CA 1.860 63.945 62.300 -0.358 0.000 1.015 204 V CB -0.485 31.019 31.823 -0.531 0.000 0.642 204 V HN 0.354 nan 8.190 nan 0.000 0.446 205 E N 0.570 120.414 120.200 -0.595 0.000 2.085 205 E HA -0.272 4.079 4.350 0.002 0.000 0.194 205 E C 2.407 178.857 176.600 -0.249 0.000 0.994 205 E CA 1.796 57.789 56.400 -0.679 0.000 0.801 205 E CB -0.153 29.200 29.700 -0.578 0.000 0.743 205 E HN 0.538 nan 8.360 nan 0.000 0.453 206 R N -0.204 120.211 120.500 -0.142 0.000 2.073 206 R HA -0.023 4.318 4.340 0.002 0.000 0.229 206 R C 2.338 178.643 176.300 0.007 0.000 1.120 206 R CA 1.148 57.216 56.100 -0.053 0.000 0.967 206 R CB -0.229 30.046 30.300 -0.041 0.000 0.862 206 R HN 0.148 nan 8.270 nan 0.000 0.436 207 A N 1.131 123.976 122.820 0.041 0.000 1.902 207 A HA -0.141 4.180 4.320 0.002 0.000 0.217 207 A C 2.112 179.750 177.584 0.091 0.000 1.181 207 A CA 1.354 53.450 52.037 0.099 0.000 0.623 207 A CB -0.476 18.635 19.000 0.185 0.000 0.818 207 A HN 0.349 nan 8.150 nan 0.000 0.443 208 I N -1.257 119.354 120.570 0.068 0.000 2.252 208 I HA -0.223 3.948 4.170 0.002 0.000 0.245 208 I C 2.700 178.794 176.117 -0.037 0.000 1.102 208 I CA 1.618 62.935 61.300 0.028 0.000 1.385 208 I CB -0.273 37.763 38.000 0.061 0.000 1.064 208 I HN 0.346 nan 8.210 nan 0.000 0.414 209 R N 0.121 120.605 120.500 -0.027 0.000 2.096 209 R HA -0.250 4.091 4.340 0.002 0.000 0.235 209 R C 2.473 178.752 176.300 -0.034 0.000 1.127 209 R CA 1.692 57.765 56.100 -0.045 0.000 0.968 209 R CB -0.312 29.971 30.300 -0.028 0.000 0.861 209 R HN 0.419 nan 8.270 nan 0.000 0.440 210 H N -0.132 118.894 119.070 -0.073 0.000 2.321 210 H HA 0.007 4.564 4.556 0.001 0.000 0.300 210 H C 1.704 176.983 175.328 -0.082 0.000 1.087 210 H CA 2.077 58.085 56.048 -0.066 0.000 1.319 210 H CB -0.214 29.515 29.762 -0.056 0.000 1.379 210 H HN 0.306 nan 8.280 nan 0.000 0.501 211 A N 0.725 123.399 122.820 -0.244 0.000 1.902 211 A HA -0.107 4.214 4.320 0.002 0.000 0.217 211 A C 2.591 179.989 177.584 -0.309 0.000 1.181 211 A CA 1.709 53.572 52.037 -0.289 0.000 0.623 211 A CB -0.848 18.069 19.000 -0.138 0.000 0.818 211 A HN 0.540 nan 8.150 nan 0.000 0.443 212 I N -0.738 119.637 120.570 -0.326 0.000 2.252 212 I HA -0.221 3.950 4.170 0.002 0.000 0.245 212 I C 2.544 178.542 176.117 -0.197 0.000 1.102 212 I CA 1.710 62.770 61.300 -0.399 0.000 1.385 212 I CB -0.240 37.486 38.000 -0.457 0.000 1.064 212 I HN 0.461 nan 8.210 nan 0.000 0.414 213 E N 1.109 121.209 120.200 -0.167 0.000 2.077 213 E HA -0.174 4.177 4.350 0.002 0.000 0.193 213 E C 2.086 178.665 176.600 -0.035 0.000 0.989 213 E CA 1.597 57.959 56.400 -0.063 0.000 0.800 213 E CB -0.260 29.408 29.700 -0.053 0.000 0.746 213 E HN 0.242 nan 8.360 nan 0.000 0.452 214 V N 1.002 120.800 119.914 -0.193 0.000 2.295 214 V HA -0.276 3.845 4.120 0.002 0.000 0.246 214 V C 2.450 178.500 176.094 -0.072 0.000 1.049 214 V CA 1.954 64.153 62.300 -0.168 0.000 1.024 214 V CB -1.092 30.551 31.823 -0.299 0.000 0.648 214 V HN 0.493 nan 8.190 nan 0.000 0.447 215 A N -0.563 122.214 122.820 -0.071 0.000 1.902 215 A HA -0.268 4.053 4.320 0.002 0.000 0.217 215 A C 2.166 179.794 177.584 0.073 0.000 1.181 215 A CA 1.902 53.934 52.037 -0.008 0.000 0.623 215 A CB -0.782 18.208 19.000 -0.017 0.000 0.818 215 A HN 0.783 nan 8.150 nan 0.000 0.443 216 W N 1.654 122.900 121.300 -0.090 0.000 2.379 216 W HA -0.194 4.466 4.660 0.001 0.000 0.307 216 W C 2.412 178.908 176.519 -0.038 0.000 1.200 216 W CA 2.257 59.573 57.345 -0.048 0.000 1.297 216 W CB -0.342 29.086 29.460 -0.053 0.000 1.140 216 W HN 0.513 nan 8.180 nan 0.000 0.507 217 S N 0.687 116.451 115.700 0.106 0.000 2.447 217 S HA -0.125 4.346 4.470 0.002 0.000 0.233 217 S C 1.727 176.267 174.600 -0.099 0.000 1.006 217 S CA 0.865 59.061 58.200 -0.007 0.000 0.957 217 S CB -0.534 62.703 63.200 0.062 0.000 0.773 217 S HN 0.324 nan 8.310 nan 0.000 0.507 218 R N 0.760 121.208 120.500 -0.086 0.000 2.280 218 R HA 0.313 4.654 4.340 0.002 0.000 0.195 218 R C 1.173 177.404 176.300 -0.115 0.000 0.935 218 R CA 0.511 56.560 56.100 -0.085 0.000 1.033 218 R CB 0.330 30.596 30.300 -0.057 0.000 0.964 218 R HN 0.554 nan 8.270 nan 0.000 0.489 219 G N -0.158 108.537 108.800 -0.174 0.000 3.183 219 G HA2 0.278 4.239 3.960 0.002 0.000 0.247 219 G HA3 0.278 4.239 3.960 0.002 0.000 0.247 219 G C -1.299 173.448 174.900 -0.255 0.000 1.211 219 G CA -0.605 44.392 45.100 -0.171 0.000 0.835 219 G HN 0.208 nan 8.290 nan 0.000 0.604 220 N N -1.472 117.108 118.700 -0.199 0.000 2.972 220 N HA 0.578 5.319 4.740 0.002 0.000 0.262 220 N C -1.455 173.974 175.510 -0.135 0.000 1.478 220 N CA -0.661 52.254 53.050 -0.226 0.000 0.841 220 N CB 2.270 40.650 38.487 -0.177 0.000 1.512 220 N HN 0.536 nan 8.380 nan 0.000 0.548 237 A N 1.737 124.633 122.820 0.127 0.000 2.324 237 A HA 0.507 4.828 4.320 0.002 0.000 0.330 237 A C -0.937 176.346 177.584 -0.501 0.000 1.165 237 A CA -0.407 51.583 52.037 -0.078 0.000 0.813 237 A CB 1.239 20.186 19.000 -0.089 0.000 1.197 237 A HN 0.494 nan 8.150 nan 0.000 0.484 238 K N 2.861 122.645 120.400 -1.025 0.000 2.326 238 K HA 0.301 4.622 4.320 0.002 0.000 0.275 238 K C -2.209 173.974 176.600 -0.695 0.000 1.018 238 K CA -1.181 54.087 56.287 -1.698 0.000 0.962 238 K CB 0.394 31.890 32.500 -1.674 0.000 0.953 238 K HN 0.472 nan 8.250 nan 0.000 0.475 239 P HA -0.022 nan 4.420 nan 0.000 0.268 239 P C -0.439 176.792 177.300 -0.115 0.000 1.205 239 P CA -0.237 62.782 63.100 -0.134 0.000 0.771 239 P CB 0.619 32.372 31.700 0.088 0.000 0.858 240 T N -0.157 114.366 114.554 -0.053 0.000 2.748 240 T HA 0.041 4.392 4.350 0.002 0.000 0.304 240 T C 1.360 176.092 174.700 0.054 0.000 1.041 240 T CA -0.209 61.880 62.100 -0.019 0.000 1.033 240 T CB 0.017 68.885 68.868 -0.000 0.000 0.995 240 T HN 0.188 nan 8.240 nan 0.000 0.536 241 N N 1.005 119.745 118.700 0.067 0.000 2.037 241 N HA -0.139 4.602 4.740 0.002 0.000 0.196 241 N C 2.202 177.818 175.510 0.176 0.000 1.034 241 N CA 1.977 55.111 53.050 0.140 0.000 0.861 241 N CB -0.918 37.683 38.487 0.189 0.000 1.039 241 N HN 0.676 nan 8.380 nan 0.000 0.427 242 S N 0.540 116.310 115.700 0.116 0.000 2.382 242 S HA -0.089 4.382 4.470 0.002 0.000 0.228 242 S C 1.731 176.374 174.600 0.072 0.000 1.027 242 S CA 0.953 59.199 58.200 0.077 0.000 0.991 242 S CB -0.245 62.974 63.200 0.031 0.000 0.823 242 S HN 0.429 nan 8.310 nan 0.000 0.469 243 E N 0.224 120.468 120.200 0.074 0.000 2.072 243 E HA -0.104 4.247 4.350 0.002 0.000 0.191 243 E C 1.741 178.388 176.600 0.078 0.000 0.985 243 E CA 0.965 57.398 56.400 0.055 0.000 0.801 243 E CB -0.198 29.528 29.700 0.043 0.000 0.750 243 E HN 0.506 nan 8.360 nan 0.000 0.452 244 F N 1.237 121.189 119.950 0.005 0.000 2.113 244 F HA -0.158 4.371 4.527 0.002 0.000 0.297 244 F C 1.963 177.778 175.800 0.025 0.000 1.103 244 F CA 1.280 59.290 58.000 0.017 0.000 1.248 244 F CB -0.081 38.930 39.000 0.018 0.000 0.999 244 F HN -0.093 nan 8.300 nan 0.000 0.475 245 I N 0.226 120.884 120.570 0.147 0.000 2.142 245 I HA -0.330 3.841 4.170 0.002 0.000 0.240 245 I C 2.702 178.794 176.117 -0.041 0.000 1.078 245 I CA 1.365 62.699 61.300 0.057 0.000 1.343 245 I CB -0.969 37.108 38.000 0.128 0.000 1.046 245 I HN 0.218 nan 8.210 nan 0.000 0.405 246 A N 0.502 123.310 122.820 -0.021 0.000 1.940 246 A HA -0.265 4.056 4.320 0.002 0.000 0.219 246 A C 2.376 179.918 177.584 -0.071 0.000 1.176 246 A CA 1.947 53.964 52.037 -0.034 0.000 0.631 246 A CB -0.624 18.364 19.000 -0.020 0.000 0.814 246 A HN 0.462 nan 8.150 nan 0.000 0.446 247 M N 0.483 120.011 119.600 -0.121 0.000 2.156 247 M HA -0.076 4.405 4.480 0.002 0.000 0.264 247 M C 2.191 178.381 176.300 -0.182 0.000 1.067 247 M CA 2.445 57.658 55.300 -0.144 0.000 1.131 247 M CB -0.950 31.562 32.600 -0.146 0.000 1.368 247 M HN 0.465 nan 8.290 nan 0.000 0.416 248 V N 0.933 120.671 119.914 -0.293 0.000 2.515 248 V HA -0.065 4.056 4.120 0.002 0.000 0.250 248 V C 2.377 178.415 176.094 -0.094 0.000 1.058 248 V CA 1.904 64.070 62.300 -0.224 0.000 1.064 248 V CB -1.368 30.277 31.823 -0.297 0.000 0.675 248 V HN 0.482 nan 8.190 nan 0.000 0.461 249 A N 0.064 122.852 122.820 -0.054 0.000 1.883 249 A HA -0.286 4.035 4.320 0.002 0.000 0.217 249 A C 2.043 179.661 177.584 0.057 0.000 1.186 249 A CA 2.241 54.308 52.037 0.050 0.000 0.624 249 A CB -1.086 17.944 19.000 0.050 0.000 0.822 249 A HN 0.623 nan 8.150 nan 0.000 0.444 250 D N -0.626 119.770 120.400 -0.007 0.000 2.149 250 D HA -0.128 4.513 4.640 0.002 0.000 0.198 250 D C 1.931 178.232 176.300 0.001 0.000 0.990 250 D CA 1.300 55.292 54.000 -0.012 0.000 0.839 250 D CB -0.157 40.625 40.800 -0.030 0.000 0.948 250 D HN 0.480 nan 8.370 nan 0.000 0.460 251 K N -0.524 119.867 120.400 -0.015 0.000 2.097 251 K HA -0.050 4.271 4.320 0.002 0.000 0.206 251 K C 2.193 178.798 176.600 0.008 0.000 1.049 251 K CA 0.604 56.881 56.287 -0.016 0.000 0.933 251 K CB 0.029 32.502 32.500 -0.046 0.000 0.717 251 K HN 0.189 nan 8.250 nan 0.000 0.442 252 L N -0.353 120.891 121.223 0.035 0.000 2.095 252 L HA -0.097 4.244 4.340 0.002 0.000 0.204 252 L C 2.368 179.338 176.870 0.167 0.000 1.080 252 L CA 0.816 55.692 54.840 0.060 0.000 0.759 252 L CB -0.202 41.862 42.059 0.010 0.000 0.914 252 L HN 0.001 nan 8.230 nan 0.000 0.439 253 R N -0.031 120.591 120.500 0.204 0.000 2.105 253 R HA -0.092 4.249 4.340 0.002 0.000 0.239 253 R C 0.661 176.997 176.300 0.060 0.000 1.135 253 R CA 1.099 57.273 56.100 0.123 0.000 0.967 253 R CB -0.140 30.154 30.300 -0.011 0.000 0.861 253 R HN 0.088 nan 8.270 nan 0.000 0.442 254 L N 0.492 121.738 121.223 0.038 0.000 3.108 254 L HA 0.396 4.737 4.340 0.002 0.000 0.251 254 L C -0.666 176.213 176.870 0.015 0.000 1.315 254 L CA 0.169 55.019 54.840 0.017 0.000 1.048 254 L CB -0.222 41.840 42.059 0.004 0.000 1.432 254 L HN 0.167 nan 8.230 nan 0.000 0.543 255 E N 0.000 120.213 120.200 0.021 0.000 2.725 255 E HA 0.000 4.351 4.350 0.002 0.000 0.291 255 E CA 0.000 56.407 56.400 0.011 0.000 0.976 255 E CB 0.000 29.703 29.700 0.005 0.000 0.812 255 E HN 0.000 nan 8.360 nan 0.000 0.440