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 3a01_1_A DATA FIRST_RESID 170 DATA SEQUENCE ARRIGHPYQN RTPPKRKKPR TSFTRIQVAE LEKRFHKQKY LASAERAALA DATA SEQUENCE RGLKMTDAQV KTWFQNRRTK WRRQTAEE 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 170 A HA 0.000 nan 4.320 nan 0.000 0.000 170 A C 0.000 177.577 177.584 -0.011 0.000 0.000 170 A CA 0.000 52.032 52.037 -0.009 0.000 0.000 170 A CB 0.000 18.993 19.000 -0.012 0.000 0.000 171 R N 0.879 121.373 120.500 -0.009 0.000 2.880 171 R HA 0.178 4.515 4.340 -0.004 0.000 0.156 171 R C 0.043 176.337 176.300 -0.009 0.000 0.884 171 R CA 0.510 56.603 56.100 -0.011 0.000 1.623 171 R CB 0.123 30.417 30.300 -0.010 0.000 1.687 171 R HN 0.709 nan 8.270 nan 0.000 0.538 172 R N 1.197 121.695 120.500 -0.004 0.000 3.109 172 R HA -0.209 4.128 4.340 -0.004 0.000 0.241 172 R C -0.022 176.275 176.300 -0.005 0.000 0.882 172 R CA 0.781 56.881 56.100 0.000 0.000 0.604 172 R CB -3.006 27.297 30.300 0.004 0.000 1.040 172 R HN 0.563 nan 8.270 nan 0.000 0.480 173 I N -0.495 120.071 120.570 -0.006 0.000 2.754 173 I HA 0.273 4.441 4.170 -0.004 0.000 0.285 173 I C 1.235 177.345 176.117 -0.012 0.000 1.166 173 I CA 0.868 62.161 61.300 -0.011 0.000 1.417 173 I CB 0.658 38.655 38.000 -0.005 0.000 1.382 173 I HN 0.381 nan 8.210 nan 0.000 0.588 174 G N 4.414 113.190 108.800 -0.040 0.000 3.122 174 G HA2 0.383 4.340 3.960 -0.004 0.000 0.180 174 G HA3 0.383 4.340 3.960 -0.004 0.000 0.180 174 G C -1.362 173.513 174.900 -0.041 0.000 1.279 174 G CA -0.546 44.513 45.100 -0.069 0.000 0.987 174 G HN 0.831 nan 8.290 nan 0.000 0.589 175 H N 0.000 119.090 119.070 0.033 0.000 2.473 175 H HA 0.661 5.215 4.556 -0.003 0.000 0.327 175 H C -2.365 172.993 175.328 0.050 0.000 1.105 175 H CA -2.200 53.868 56.048 0.033 0.000 1.280 175 H CB 0.608 30.385 29.762 0.025 0.000 1.450 175 H HN 0.305 nan 8.280 nan 0.000 0.492 176 P HA -0.066 nan 4.420 nan 0.000 0.272 176 P C -0.047 177.375 177.300 0.203 0.000 1.223 176 P CA -0.316 62.873 63.100 0.148 0.000 0.784 176 P CB 1.089 32.849 31.700 0.101 0.000 0.923 177 Y N 1.635 121.975 120.300 0.067 0.000 2.286 177 Y HA -0.124 4.424 4.550 -0.004 0.000 0.293 177 Y C 2.498 178.429 175.900 0.052 0.000 1.124 177 Y CA 1.541 59.681 58.100 0.068 0.000 1.178 177 Y CB -0.213 38.269 38.460 0.037 0.000 1.010 177 Y HN 0.341 nan 8.280 nan 0.000 0.536 178 Q N 0.079 119.900 119.800 0.035 0.000 2.197 178 Q HA -0.221 4.117 4.340 -0.004 0.000 0.207 178 Q C 1.453 177.382 176.000 -0.118 0.000 0.984 178 Q CA 1.564 57.327 55.803 -0.066 0.000 0.869 178 Q CB -0.204 28.552 28.738 0.031 0.000 0.906 178 Q HN 0.517 nan 8.270 nan 0.000 0.426 179 N N 0.391 119.050 118.700 -0.068 0.000 2.512 179 N HA -0.033 4.704 4.740 -0.004 0.000 0.183 179 N C -0.083 175.359 175.510 -0.114 0.000 1.073 179 N CA 0.611 53.619 53.050 -0.069 0.000 0.911 179 N CB 0.067 38.537 38.487 -0.029 0.000 0.964 179 N HN 0.176 nan 8.380 nan 0.000 0.447 180 R N 0.644 121.039 120.500 -0.175 0.000 2.582 180 R HA 0.159 4.496 4.340 -0.004 0.000 0.271 180 R C 0.546 176.731 176.300 -0.191 0.000 1.078 180 R CA -0.181 55.810 56.100 -0.181 0.000 1.127 180 R CB 0.175 30.363 30.300 -0.187 0.000 1.038 180 R HN 0.096 nan 8.270 nan 0.000 0.500 181 T N 0.349 114.826 114.554 -0.128 0.000 2.916 181 T HA 0.155 4.503 4.350 -0.004 0.000 0.303 181 T C -2.047 172.587 174.700 -0.111 0.000 1.025 181 T CA -1.548 60.491 62.100 -0.100 0.000 1.142 181 T CB 0.450 69.282 68.868 -0.061 0.000 0.947 181 T HN 0.279 nan 8.240 nan 0.000 0.544 182 P HA 0.180 nan 4.420 nan 0.000 0.263 182 P C -2.091 175.200 177.300 -0.015 0.000 1.175 182 P CA -0.740 62.321 63.100 -0.064 0.000 0.761 182 P CB -0.546 31.135 31.700 -0.032 0.000 0.794 183 P HA 0.094 nan 4.420 nan 0.000 0.270 183 P C -0.536 176.787 177.300 0.037 0.000 1.221 183 P CA 0.241 63.372 63.100 0.053 0.000 0.788 183 P CB 0.471 32.230 31.700 0.098 0.000 0.904 184 K N 1.806 122.228 120.400 0.036 0.000 2.562 184 K HA 0.274 4.592 4.320 -0.004 0.000 0.206 184 K C -0.551 176.068 176.600 0.032 0.000 1.033 184 K CA -0.408 55.896 56.287 0.029 0.000 1.029 184 K CB 0.664 33.177 32.500 0.022 0.000 1.393 184 K HN 0.217 nan 8.250 nan 0.000 0.539 185 R N 2.549 123.069 120.500 0.033 0.000 2.351 185 R HA 0.017 4.355 4.340 -0.004 0.000 0.321 185 R C -0.450 175.864 176.300 0.023 0.000 1.182 185 R CA -0.132 55.986 56.100 0.030 0.000 1.011 185 R CB -0.149 30.169 30.300 0.029 0.000 1.048 185 R HN 0.299 nan 8.270 nan 0.000 0.490 186 K N 1.775 122.189 120.400 0.023 0.000 2.675 186 K HA 0.260 4.578 4.320 -0.004 0.000 0.224 186 K C -0.037 176.575 176.600 0.020 0.000 1.003 186 K CA -0.798 55.500 56.287 0.018 0.000 1.034 186 K CB 0.979 33.489 32.500 0.017 0.000 1.218 186 K HN 0.310 nan 8.250 nan 0.000 0.507 187 K N 0.551 120.961 120.400 0.017 0.000 3.179 187 K HA 0.114 4.431 4.320 -0.004 0.000 0.217 187 K C -1.914 174.689 176.600 0.004 0.000 2.086 187 K CA -0.123 56.171 56.287 0.012 0.000 1.488 187 K CB -1.474 31.031 32.500 0.008 0.000 2.388 187 K HN 0.498 nan 8.250 nan 0.000 0.586 188 P HA 0.033 nan 4.420 nan 0.000 0.263 188 P C -0.566 176.718 177.300 -0.028 0.000 1.175 188 P CA 0.132 63.225 63.100 -0.012 0.000 0.761 188 P CB 0.345 32.039 31.700 -0.010 0.000 0.794 189 R N 2.738 123.216 120.500 -0.036 0.000 2.441 189 R HA 0.115 4.453 4.340 -0.004 0.000 0.300 189 R C 0.349 176.592 176.300 -0.095 0.000 1.284 189 R CA 0.018 56.083 56.100 -0.058 0.000 1.069 189 R CB -0.293 29.979 30.300 -0.048 0.000 1.087 189 R HN 0.646 nan 8.270 nan 0.000 0.519 190 T N -0.654 113.815 114.554 -0.142 0.000 2.828 190 T HA 0.207 4.555 4.350 -0.004 0.000 0.290 190 T C 0.180 174.666 174.700 -0.357 0.000 1.019 190 T CA -0.580 61.379 62.100 -0.235 0.000 1.031 190 T CB 1.685 70.388 68.868 -0.275 0.000 1.001 190 T HN 0.308 nan 8.240 nan 0.000 0.531 191 S N 0.782 116.255 115.700 -0.379 0.000 2.720 191 S HA 0.539 5.007 4.470 -0.004 0.000 0.278 191 S C -1.198 173.223 174.600 -0.298 0.000 1.172 191 S CA -0.911 57.078 58.200 -0.352 0.000 1.019 191 S CB 0.002 63.113 63.200 -0.147 0.000 1.049 191 S HN 0.505 nan 8.310 nan 0.000 0.483 192 F N 3.005 122.975 119.950 0.033 0.000 2.471 192 F HA 0.314 4.838 4.527 -0.004 0.000 0.353 192 F C 1.719 177.517 175.800 -0.004 0.000 1.113 192 F CA -0.426 57.578 58.000 0.005 0.000 1.262 192 F CB 0.438 39.430 39.000 -0.014 0.000 1.146 192 F HN 0.554 nan 8.300 nan 0.000 0.578 193 T N -0.019 114.634 114.554 0.165 0.000 2.856 193 T HA 0.160 4.508 4.350 -0.004 0.000 0.306 193 T C 1.373 176.111 174.700 0.063 0.000 1.062 193 T CA -0.651 61.496 62.100 0.079 0.000 1.083 193 T CB 0.734 69.632 68.868 0.050 0.000 0.984 193 T HN 0.802 nan 8.240 nan 0.000 0.542 194 R N 1.396 121.918 120.500 0.038 0.000 2.152 194 R HA -0.068 4.270 4.340 -0.004 0.000 0.232 194 R C 1.752 178.052 176.300 0.000 0.000 1.117 194 R CA 0.989 57.104 56.100 0.026 0.000 0.981 194 R CB -0.546 29.766 30.300 0.020 0.000 0.870 194 R HN 0.622 nan 8.270 nan 0.000 0.451 195 I N 1.922 122.488 120.570 -0.007 0.000 2.163 195 I HA -0.206 3.962 4.170 -0.004 0.000 0.240 195 I C 2.555 178.635 176.117 -0.062 0.000 1.081 195 I CA 1.371 62.654 61.300 -0.029 0.000 1.353 195 I CB -1.409 36.577 38.000 -0.023 0.000 1.054 195 I HN 0.288 nan 8.210 nan 0.000 0.407 196 Q N 0.459 120.223 119.800 -0.059 0.000 2.082 196 Q HA -0.224 4.113 4.340 -0.004 0.000 0.211 196 Q C 2.427 178.291 176.000 -0.226 0.000 1.002 196 Q CA 2.227 57.951 55.803 -0.131 0.000 0.868 196 Q CB -0.368 28.330 28.738 -0.067 0.000 0.931 196 Q HN 0.359 nan 8.270 nan 0.000 0.414 197 V N 0.677 120.516 119.914 -0.126 0.000 2.237 197 V HA -0.288 3.830 4.120 -0.004 0.000 0.245 197 V C 2.252 178.258 176.094 -0.148 0.000 1.046 197 V CA 1.922 64.140 62.300 -0.138 0.000 1.007 197 V CB -1.066 30.791 31.823 0.058 0.000 0.638 197 V HN 0.458 nan 8.190 nan 0.000 0.445 198 A N -0.681 122.095 122.820 -0.074 0.000 2.019 198 A HA -0.191 4.127 4.320 -0.004 0.000 0.219 198 A C 2.160 179.695 177.584 -0.082 0.000 1.164 198 A CA 1.555 53.559 52.037 -0.055 0.000 0.644 198 A CB -0.375 18.605 19.000 -0.033 0.000 0.805 198 A HN 0.552 nan 8.150 nan 0.000 0.449 199 E N 0.108 120.235 120.200 -0.121 0.000 2.047 199 E HA -0.118 4.230 4.350 -0.004 0.000 0.191 199 E C 2.055 178.565 176.600 -0.150 0.000 0.987 199 E CA 0.880 57.211 56.400 -0.116 0.000 0.799 199 E CB -0.502 29.125 29.700 -0.122 0.000 0.752 199 E HN 0.675 nan 8.360 nan 0.000 0.449 200 L N 0.747 121.766 121.223 -0.339 0.000 2.012 200 L HA -0.223 4.115 4.340 -0.004 0.000 0.210 200 L C 2.558 179.274 176.870 -0.257 0.000 1.073 200 L CA 1.419 55.913 54.840 -0.577 0.000 0.748 200 L CB -0.326 40.758 42.059 -1.625 0.000 0.891 200 L HN 0.078 nan 8.230 nan 0.000 0.431 201 E N 0.063 120.201 120.200 -0.103 0.000 2.110 201 E HA -0.249 4.099 4.350 -0.004 0.000 0.193 201 E C 2.120 178.817 176.600 0.161 0.000 0.988 201 E CA 1.253 57.745 56.400 0.154 0.000 0.804 201 E CB 0.066 29.837 29.700 0.118 0.000 0.745 201 E HN 0.209 nan 8.360 nan 0.000 0.458 202 K N -0.265 120.170 120.400 0.058 0.000 2.001 202 K HA -0.160 4.158 4.320 -0.004 0.000 0.208 202 K C 2.210 178.881 176.600 0.118 0.000 1.048 202 K CA 1.275 57.590 56.287 0.048 0.000 0.932 202 K CB -0.064 32.435 32.500 -0.002 0.000 0.715 202 K HN -0.116 nan 8.250 nan 0.000 0.437 203 R N 0.198 120.777 120.500 0.132 0.000 2.105 203 R HA -0.149 4.189 4.340 -0.004 0.000 0.239 203 R C 1.943 178.414 176.300 0.285 0.000 1.135 203 R CA 1.557 57.773 56.100 0.192 0.000 0.967 203 R CB -0.876 29.565 30.300 0.234 0.000 0.861 203 R HN 0.279 nan 8.270 nan 0.000 0.442 204 F N 0.068 120.128 119.950 0.184 0.000 2.171 204 F HA -0.165 4.361 4.527 -0.003 0.000 0.300 204 F C 1.983 177.793 175.800 0.017 0.000 1.090 204 F CA 2.049 60.114 58.000 0.109 0.000 1.293 204 F CB -0.521 38.459 39.000 -0.032 0.000 1.013 204 F HN 0.213 nan 8.300 nan 0.000 0.486 205 H N 0.518 119.568 119.070 -0.033 0.000 2.387 205 H HA -0.121 4.435 4.556 -0.000 0.000 0.299 205 H C 1.917 177.135 175.328 -0.183 0.000 1.090 205 H CA 2.234 58.203 56.048 -0.133 0.000 1.332 205 H CB -0.070 29.684 29.762 -0.013 0.000 1.386 205 H HN 0.415 nan 8.280 nan 0.000 0.516 206 K N -0.685 119.705 120.400 -0.017 0.000 2.353 206 K HA 0.102 4.420 4.320 -0.004 0.000 0.195 206 K C 0.094 176.639 176.600 -0.091 0.000 1.031 206 K CA 0.029 56.283 56.287 -0.056 0.000 1.079 206 K CB 1.011 33.515 32.500 0.007 0.000 0.857 206 K HN 0.120 nan 8.250 nan 0.000 0.535 207 Q N 1.125 120.852 119.800 -0.122 0.000 2.526 207 Q HA 0.177 4.515 4.340 -0.004 0.000 0.238 207 Q C -0.386 175.554 176.000 -0.100 0.000 0.866 207 Q CA -0.379 55.382 55.803 -0.070 0.000 0.801 207 Q CB 1.285 30.025 28.738 0.003 0.000 1.380 207 Q HN -0.041 nan 8.270 nan 0.000 0.446 208 K N 1.825 122.097 120.400 -0.212 0.000 2.305 208 K HA 0.059 4.377 4.320 -0.004 0.000 0.199 208 K C -0.304 176.221 176.600 -0.125 0.000 1.047 208 K CA 0.859 56.916 56.287 -0.384 0.000 0.976 208 K CB 0.468 32.594 32.500 -0.623 0.000 0.765 208 K HN 0.438 nan 8.250 nan 0.000 0.474 209 Y N 0.113 120.446 120.300 0.054 0.000 2.485 209 Y HA 0.440 4.987 4.550 -0.005 0.000 0.345 209 Y C -0.121 175.737 175.900 -0.070 0.000 0.998 209 Y CA -1.019 57.115 58.100 0.057 0.000 1.059 209 Y CB 1.836 40.330 38.460 0.056 0.000 1.234 209 Y HN -0.272 nan 8.280 nan 0.000 0.461 210 L N 2.742 123.952 121.223 -0.022 0.000 2.381 210 L HA 0.741 5.079 4.340 -0.004 0.000 0.274 210 L C -0.066 176.773 176.870 -0.051 0.000 0.988 210 L CA -1.069 53.684 54.840 -0.147 0.000 0.824 210 L CB 1.793 43.592 42.059 -0.434 0.000 1.263 210 L HN 0.784 nan 8.230 nan 0.000 0.410 211 A N 1.669 124.469 122.820 -0.034 0.000 2.386 211 A HA 0.295 4.613 4.320 -0.004 0.000 0.246 211 A C 1.310 178.874 177.584 -0.034 0.000 1.089 211 A CA 0.433 52.460 52.037 -0.016 0.000 0.790 211 A CB 0.606 19.598 19.000 -0.014 0.000 1.042 211 A HN 0.914 nan 8.150 nan 0.000 0.497 212 S N 1.082 116.772 115.700 -0.016 0.000 2.348 212 S HA -0.108 4.360 4.470 -0.004 0.000 0.221 212 S C 2.050 176.634 174.600 -0.026 0.000 1.033 212 S CA 1.777 59.968 58.200 -0.017 0.000 1.010 212 S CB -1.037 62.163 63.200 -0.000 0.000 0.891 212 S HN 1.604 nan 8.310 nan 0.000 0.442 213 A N 2.725 125.532 122.820 -0.022 0.000 1.948 213 A HA -0.207 4.110 4.320 -0.004 0.000 0.220 213 A C 2.237 179.799 177.584 -0.036 0.000 1.177 213 A CA 1.950 53.973 52.037 -0.024 0.000 0.636 213 A CB -0.989 18.000 19.000 -0.018 0.000 0.815 213 A HN 0.949 nan 8.150 nan 0.000 0.449 214 E N -1.015 119.156 120.200 -0.048 0.000 2.435 214 E HA -0.077 4.271 4.350 -0.004 0.000 0.195 214 E C 2.056 178.601 176.600 -0.092 0.000 1.029 214 E CA 0.396 56.758 56.400 -0.063 0.000 0.865 214 E CB -0.239 29.422 29.700 -0.064 0.000 0.833 214 E HN 0.606 nan 8.360 nan 0.000 0.510 215 R N 0.945 121.387 120.500 -0.098 0.000 2.062 215 R HA -0.032 4.306 4.340 -0.004 0.000 0.229 215 R C 2.316 178.572 176.300 -0.073 0.000 1.128 215 R CA 1.267 57.296 56.100 -0.119 0.000 0.960 215 R CB -0.386 29.852 30.300 -0.103 0.000 0.855 215 R HN 0.236 nan 8.270 nan 0.000 0.432 216 A N 1.178 123.970 122.820 -0.048 0.000 1.884 216 A HA -0.245 4.073 4.320 -0.004 0.000 0.219 216 A C 2.384 179.946 177.584 -0.036 0.000 1.197 216 A CA 2.320 54.338 52.037 -0.032 0.000 0.637 216 A CB -0.979 18.009 19.000 -0.021 0.000 0.827 216 A HN 0.559 nan 8.150 nan 0.000 0.450 217 A N -0.975 121.820 122.820 -0.041 0.000 1.902 217 A HA -0.002 4.315 4.320 -0.004 0.000 0.217 217 A C 2.152 179.707 177.584 -0.048 0.000 1.181 217 A CA 1.754 53.767 52.037 -0.039 0.000 0.623 217 A CB -0.622 18.356 19.000 -0.037 0.000 0.818 217 A HN 0.799 nan 8.150 nan 0.000 0.443 218 L N -0.253 120.931 121.223 -0.064 0.000 2.083 218 L HA -0.070 4.268 4.340 -0.004 0.000 0.209 218 L C 2.610 179.435 176.870 -0.074 0.000 1.083 218 L CA 2.173 56.969 54.840 -0.073 0.000 0.752 218 L CB -0.743 41.260 42.059 -0.093 0.000 0.899 218 L HN 0.343 nan 8.230 nan 0.000 0.433 219 A N -0.568 122.211 122.820 -0.068 0.000 1.855 219 A HA -0.211 4.107 4.320 -0.004 0.000 0.215 219 A C 2.506 180.063 177.584 -0.045 0.000 1.191 219 A CA 1.611 53.611 52.037 -0.062 0.000 0.613 219 A CB -0.636 18.340 19.000 -0.040 0.000 0.829 219 A HN 0.440 nan 8.150 nan 0.000 0.442 220 R N -0.894 119.585 120.500 -0.034 0.000 2.159 220 R HA -0.128 4.209 4.340 -0.004 0.000 0.237 220 R C 1.803 178.087 176.300 -0.026 0.000 1.131 220 R CA 1.142 57.228 56.100 -0.023 0.000 0.982 220 R CB -0.330 29.959 30.300 -0.019 0.000 0.868 220 R HN 0.521 nan 8.270 nan 0.000 0.453 221 G N -1.310 107.468 108.800 -0.036 0.000 3.088 221 G HA2 0.095 4.053 3.960 -0.004 0.000 0.217 221 G HA3 0.095 4.053 3.960 -0.004 0.000 0.217 221 G C 0.809 175.682 174.900 -0.045 0.000 1.159 221 G CA -0.209 44.870 45.100 -0.036 0.000 0.760 221 G HN 0.170 nan 8.290 nan 0.000 0.550 222 L N -0.491 120.698 121.223 -0.056 0.000 3.069 222 L HA 0.284 4.621 4.340 -0.004 0.000 0.271 222 L C 0.343 177.187 176.870 -0.044 0.000 1.201 222 L CA -0.458 54.341 54.840 -0.068 0.000 1.015 222 L CB 0.445 42.430 42.059 -0.122 0.000 1.371 222 L HN -0.124 nan 8.230 nan 0.000 0.574 223 K N 1.373 121.758 120.400 -0.026 0.000 3.311 223 K HA -0.166 4.152 4.320 -0.004 0.000 0.270 223 K C -0.346 176.263 176.600 0.014 0.000 0.927 223 K CA 1.247 57.532 56.287 -0.003 0.000 0.706 223 K CB -1.335 31.168 32.500 0.005 0.000 1.418 223 K HN 0.430 nan 8.250 nan 0.000 0.459 224 M N -0.688 118.909 119.600 -0.004 0.000 2.777 224 M HA 0.243 4.721 4.480 -0.004 0.000 0.307 224 M C 1.103 177.418 176.300 0.026 0.000 1.228 224 M CA -0.863 54.451 55.300 0.024 0.000 0.871 224 M CB 1.716 34.280 32.600 -0.060 0.000 1.721 224 M HN 0.218 nan 8.290 nan 0.000 0.487 225 T N -3.276 111.314 114.554 0.059 0.000 2.788 225 T HA 0.178 4.526 4.350 -0.004 0.000 0.287 225 T C 0.339 175.063 174.700 0.039 0.000 1.007 225 T CA -0.387 61.744 62.100 0.051 0.000 1.005 225 T CB 0.749 69.659 68.868 0.071 0.000 1.012 225 T HN 0.633 nan 8.240 nan 0.000 0.530 226 D N 0.794 121.216 120.400 0.035 0.000 2.078 226 D HA -0.016 4.622 4.640 -0.004 0.000 0.193 226 D C 2.404 178.739 176.300 0.059 0.000 0.990 226 D CA 1.963 55.982 54.000 0.033 0.000 0.827 226 D CB -0.641 40.175 40.800 0.027 0.000 0.975 226 D HN 0.734 nan 8.370 nan 0.000 0.451 227 A N 0.275 123.138 122.820 0.071 0.000 1.927 227 A HA -0.345 3.972 4.320 -0.004 0.000 0.220 227 A C 2.090 179.753 177.584 0.132 0.000 1.185 227 A CA 2.068 54.162 52.037 0.095 0.000 0.639 227 A CB -0.839 18.215 19.000 0.090 0.000 0.820 227 A HN 0.301 nan 8.150 nan 0.000 0.451 228 Q N -0.951 118.935 119.800 0.144 0.000 2.050 228 Q HA -0.107 4.231 4.340 -0.004 0.000 0.202 228 Q C 2.191 178.285 176.000 0.156 0.000 0.980 228 Q CA 1.750 57.678 55.803 0.208 0.000 0.840 228 Q CB -0.282 28.615 28.738 0.266 0.000 0.898 228 Q HN 0.518 nan 8.270 nan 0.000 0.424 229 V N 0.984 120.948 119.914 0.082 0.000 2.323 229 V HA -0.257 3.861 4.120 -0.004 0.000 0.244 229 V C 2.225 178.491 176.094 0.286 0.000 1.041 229 V CA 1.844 64.222 62.300 0.131 0.000 1.025 229 V CB -0.526 31.314 31.823 0.028 0.000 0.656 229 V HN 0.333 nan 8.190 nan 0.000 0.451 230 K N -0.221 120.286 120.400 0.177 0.000 2.074 230 K HA -0.237 4.081 4.320 -0.004 0.000 0.209 230 K C 2.104 178.843 176.600 0.232 0.000 1.048 230 K CA 2.200 58.597 56.287 0.183 0.000 0.926 230 K CB -0.276 32.294 32.500 0.116 0.000 0.713 230 K HN 0.478 nan 8.250 nan 0.000 0.444 231 T N -0.371 114.314 114.554 0.219 0.000 2.896 231 T HA -0.122 4.226 4.350 -0.004 0.000 0.263 231 T C 1.037 175.850 174.700 0.187 0.000 1.050 231 T CA 1.104 63.315 62.100 0.184 0.000 1.140 231 T CB -0.288 68.683 68.868 0.172 0.000 0.877 231 T HN 0.493 nan 8.240 nan 0.000 0.457 232 W N 0.814 122.159 121.300 0.075 0.000 2.338 232 W HA -0.119 4.539 4.660 -0.003 0.000 0.304 232 W C 1.584 178.037 176.519 -0.110 0.000 1.212 232 W CA 1.022 58.355 57.345 -0.020 0.000 1.264 232 W CB -0.458 28.936 29.460 -0.110 0.000 1.142 232 W HN 0.172 nan 8.180 nan 0.000 0.512 233 F N 0.392 120.496 119.950 0.257 0.000 2.113 233 F HA -0.249 4.274 4.527 -0.006 0.000 0.297 233 F C 2.693 178.458 175.800 -0.058 0.000 1.103 233 F CA 2.215 60.300 58.000 0.142 0.000 1.248 233 F CB -1.235 37.885 39.000 0.199 0.000 0.999 233 F HN -0.134 nan 8.300 nan 0.000 0.475 234 Q N 0.734 120.613 119.800 0.132 0.000 2.112 234 Q HA -0.208 4.130 4.340 -0.004 0.000 0.206 234 Q C 1.792 177.740 176.000 -0.087 0.000 0.987 234 Q CA 1.900 57.727 55.803 0.040 0.000 0.858 234 Q CB -0.555 28.226 28.738 0.071 0.000 0.905 234 Q HN 0.246 nan 8.270 nan 0.000 0.420 235 N N -0.395 118.190 118.700 -0.192 0.000 2.270 235 N HA -0.105 4.633 4.740 -0.004 0.000 0.181 235 N C 1.587 176.835 175.510 -0.438 0.000 1.016 235 N CA 0.919 53.803 53.050 -0.276 0.000 0.870 235 N CB -0.234 38.090 38.487 -0.273 0.000 0.979 235 N HN 0.109 nan 8.380 nan 0.000 0.431 236 R N 1.715 121.767 120.500 -0.747 0.000 2.073 236 R HA 0.087 4.425 4.340 -0.004 0.000 0.234 236 R C 2.051 178.059 176.300 -0.487 0.000 1.134 236 R CA 1.356 56.868 56.100 -0.979 0.000 0.952 236 R CB -0.286 28.956 30.300 -1.763 0.000 0.850 236 R HN 0.145 nan 8.270 nan 0.000 0.433 237 R N -0.933 119.456 120.500 -0.186 0.000 2.105 237 R HA -0.096 4.241 4.340 -0.004 0.000 0.239 237 R C 2.139 178.541 176.300 0.170 0.000 1.135 237 R CA 1.922 58.169 56.100 0.247 0.000 0.967 237 R CB -0.450 29.982 30.300 0.219 0.000 0.861 237 R HN 0.299 nan 8.270 nan 0.000 0.442 238 T N 0.906 115.462 114.554 0.003 0.000 2.708 238 T HA -0.188 4.159 4.350 -0.004 0.000 0.266 238 T C 1.723 176.405 174.700 -0.030 0.000 1.037 238 T CA 1.496 63.582 62.100 -0.023 0.000 1.146 238 T CB -0.094 68.738 68.868 -0.060 0.000 0.865 238 T HN 0.308 nan 8.240 nan 0.000 0.435 239 K N -0.524 119.834 120.400 -0.071 0.000 2.063 239 K HA -0.183 4.135 4.320 -0.004 0.000 0.208 239 K C 2.215 178.846 176.600 0.052 0.000 1.048 239 K CA 1.496 57.747 56.287 -0.060 0.000 0.928 239 K CB -0.288 32.120 32.500 -0.154 0.000 0.713 239 K HN 0.444 nan 8.250 nan 0.000 0.442 240 W N 2.000 123.245 121.300 -0.090 0.000 2.354 240 W HA -0.124 4.536 4.660 -0.001 0.000 0.315 240 W C 1.904 178.436 176.519 0.022 0.000 1.206 240 W CA 1.539 58.895 57.345 0.019 0.000 1.290 240 W CB -0.398 29.168 29.460 0.178 0.000 1.152 240 W HN -0.042 nan 8.180 nan 0.000 0.489 241 R N -0.107 120.250 120.500 -0.240 0.000 2.070 241 R HA -0.167 4.171 4.340 -0.004 0.000 0.233 241 R C 2.482 178.659 176.300 -0.206 0.000 1.137 241 R CA 1.815 57.679 56.100 -0.394 0.000 0.945 241 R CB -0.829 29.301 30.300 -0.284 0.000 0.845 241 R HN 0.167 nan 8.270 nan 0.000 0.430 242 R N 0.935 121.369 120.500 -0.110 0.000 2.211 242 R HA -0.206 4.132 4.340 -0.004 0.000 0.240 242 R C 1.851 178.114 176.300 -0.062 0.000 1.144 242 R CA 1.591 57.645 56.100 -0.077 0.000 0.992 242 R CB 0.081 30.347 30.300 -0.056 0.000 0.869 242 R HN 0.338 nan 8.270 nan 0.000 0.462 243 Q N -1.249 118.521 119.800 -0.050 0.000 2.107 243 Q HA -0.014 4.324 4.340 -0.004 0.000 0.195 243 Q C 1.782 177.754 176.000 -0.046 0.000 0.964 243 Q CA 1.652 57.444 55.803 -0.017 0.000 0.833 243 Q CB 0.227 28.994 28.738 0.049 0.000 0.910 243 Q HN 0.286 nan 8.270 nan 0.000 0.465 244 T N 1.369 115.854 114.554 -0.115 0.000 2.399 244 T HA -0.287 4.061 4.350 -0.004 0.000 0.242 244 T C 1.565 176.199 174.700 -0.109 0.000 1.348 244 T CA 1.643 63.653 62.100 -0.151 0.000 1.200 244 T CB -0.703 67.948 68.868 -0.362 0.000 0.862 244 T HN 0.414 nan 8.240 nan 0.000 0.404 245 A N 1.090 123.827 122.820 -0.138 0.000 2.250 245 A HA 0.093 4.411 4.320 -0.004 0.000 0.208 245 A C 1.185 178.729 177.584 -0.066 0.000 1.254 245 A CA 0.320 52.300 52.037 -0.096 0.000 0.858 245 A CB -0.668 18.269 19.000 -0.106 0.000 0.820 245 A HN 0.622 nan 8.150 nan 0.000 0.484 246 E N 1.447 121.613 120.200 -0.056 0.000 2.280 246 E HA 0.096 4.444 4.350 -0.004 0.000 0.279 246 E C 0.051 176.636 176.600 -0.024 0.000 1.325 246 E CA -0.223 56.155 56.400 -0.037 0.000 1.486 246 E CB -0.010 29.670 29.700 -0.032 0.000 1.466 246 E HN 0.785 nan 8.360 nan 0.000 0.473 247 E N 0.000 120.185 120.200 -0.024 0.000 2.725 247 E HA 0.000 4.348 4.350 -0.004 0.000 0.291 247 E CA 0.000 56.391 56.400 -0.016 0.000 0.976 247 E CB 0.000 29.691 29.700 -0.014 0.000 0.812 247 E HN 0.000 nan 8.360 nan 0.000 0.440