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 2qr1_1_D DATA FIRST_RESID 207 DATA SEQUENCE QYSTEIPAFL TSNTLQELKL PKPPSLPPHL EKCILNSNTA YKEDQSVLPN DATA SEQUENCE PNHVLLNHLA AANTQLGVLA LSATTRYHRK YVTTAMFKNF D 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 207 Q HA 0.000 nan 4.340 nan 0.000 0.214 207 Q C 0.000 175.837 176.000 -0.272 0.000 1.003 207 Q CA 0.000 55.692 55.803 -0.186 0.000 1.022 207 Q CB 0.000 28.567 28.738 -0.285 0.000 1.108 208 Y N 1.142 121.445 120.300 0.006 0.000 2.316 208 Y HA 0.511 5.061 4.550 -0.000 0.000 0.331 208 Y C 0.242 176.146 175.900 0.007 0.000 1.083 208 Y CA 0.287 58.391 58.100 0.005 0.000 1.206 208 Y CB 1.816 40.277 38.460 0.003 0.000 1.195 208 Y HN -0.053 nan 8.280 nan 0.000 0.497 209 S N 0.651 116.441 115.700 0.150 0.000 2.671 209 S HA 0.386 4.856 4.470 -0.000 0.000 0.299 209 S C 0.502 175.152 174.600 0.083 0.000 1.116 209 S CA -0.074 58.179 58.200 0.089 0.000 0.912 209 S CB 1.797 65.027 63.200 0.050 0.000 1.130 209 S HN 0.752 nan 8.310 nan 0.000 0.501 210 T N 0.298 114.885 114.554 0.055 0.000 2.955 210 T HA 0.345 4.695 4.350 -0.000 0.000 0.251 210 T C 0.022 174.738 174.700 0.027 0.000 1.002 210 T CA 0.016 62.139 62.100 0.039 0.000 0.970 210 T CB -0.191 68.696 68.868 0.031 0.000 1.091 210 T HN 0.576 nan 8.240 nan 0.000 0.495 211 E N 1.916 122.132 120.200 0.026 0.000 2.183 211 E HA 0.360 4.709 4.350 -0.000 0.000 0.271 211 E C -0.022 176.587 176.600 0.015 0.000 0.919 211 E CA -0.817 55.593 56.400 0.017 0.000 0.781 211 E CB 1.164 30.874 29.700 0.017 0.000 1.140 211 E HN 0.375 nan 8.360 nan 0.000 0.402 212 I N 3.663 124.233 120.570 0.001 0.000 2.996 212 I HA -0.082 4.087 4.170 -0.000 0.000 0.311 212 I C -1.926 174.185 176.117 -0.011 0.000 1.219 212 I CA -0.802 60.488 61.300 -0.016 0.000 1.452 212 I CB -0.843 37.135 38.000 -0.037 0.000 1.319 212 I HN 0.312 nan 8.210 nan 0.000 0.564 213 P HA 0.066 nan 4.420 nan 0.000 0.264 213 P C 0.514 177.814 177.300 -0.001 0.000 1.193 213 P CA 0.020 63.142 63.100 0.036 0.000 0.763 213 P CB 0.781 32.523 31.700 0.069 0.000 0.810 214 A N 4.370 127.255 122.820 0.108 0.000 1.883 214 A HA -0.229 4.090 4.320 -0.000 0.000 0.217 214 A C 1.765 179.396 177.584 0.078 0.000 1.186 214 A CA 1.952 54.040 52.037 0.085 0.000 0.624 214 A CB -1.676 17.390 19.000 0.109 0.000 0.822 214 A HN 0.679 nan 8.150 nan 0.000 0.444 215 F N -0.256 119.693 119.950 -0.000 0.000 2.216 215 F HA -0.017 4.510 4.527 0.000 0.000 0.300 215 F C 1.613 177.413 175.800 -0.000 0.000 1.085 215 F CA 1.154 59.153 58.000 -0.001 0.000 1.326 215 F CB -0.856 38.143 39.000 -0.001 0.000 1.027 215 F HN 0.098 nan 8.300 nan 0.000 0.497 216 L N 0.287 120.989 121.223 -0.868 0.000 2.201 216 L HA -0.147 4.192 4.340 -0.000 0.000 0.212 216 L C 2.464 179.172 176.870 -0.270 0.000 1.105 216 L CA 1.525 55.975 54.840 -0.649 0.000 0.775 216 L CB -0.971 40.703 42.059 -0.642 0.000 0.913 216 L HN 0.272 nan 8.230 nan 0.000 0.440 217 T N -1.375 113.071 114.554 -0.180 0.000 2.595 217 T HA -0.229 4.121 4.350 -0.000 0.000 0.264 217 T C 2.040 176.704 174.700 -0.061 0.000 1.058 217 T CA 1.957 64.001 62.100 -0.094 0.000 1.166 217 T CB -0.185 68.650 68.868 -0.055 0.000 0.863 217 T HN 0.316 nan 8.240 nan 0.000 0.415 218 S N 1.122 116.800 115.700 -0.037 0.000 2.315 218 S HA 0.062 4.532 4.470 -0.000 0.000 0.211 218 S C -0.137 174.458 174.600 -0.009 0.000 1.029 218 S CA 0.454 58.646 58.200 -0.014 0.000 0.956 218 S CB -0.139 63.064 63.200 0.005 0.000 0.918 218 S HN 0.531 nan 8.310 nan 0.000 0.470 219 N N -0.253 118.450 118.700 0.005 0.000 2.839 219 N HA 0.274 5.013 4.740 -0.000 0.000 0.258 219 N C -1.711 173.824 175.510 0.042 0.000 1.150 219 N CA 0.008 53.066 53.050 0.013 0.000 0.957 219 N CB 1.382 39.878 38.487 0.014 0.000 1.560 219 N HN 0.187 nan 8.380 nan 0.000 0.588 220 T N 2.170 116.758 114.554 0.057 0.000 0.915 220 T HA -0.101 4.249 4.350 -0.000 0.000 0.734 220 T C -0.616 174.095 174.700 0.018 0.000 0.985 220 T CA 0.472 62.586 62.100 0.022 0.000 3.878 220 T CB -0.479 68.374 68.868 -0.025 0.000 2.195 220 T HN 0.677 nan 8.240 nan 0.000 0.387 221 L N 4.056 125.293 121.223 0.024 0.000 0.934 221 L HA 0.193 4.533 4.340 -0.000 0.000 0.502 221 L C 0.456 177.337 176.870 0.019 0.000 0.800 221 L CA 1.273 56.122 54.840 0.015 0.000 1.746 221 L CB -1.053 41.012 42.059 0.009 0.000 1.347 221 L HN 0.854 nan 8.230 nan 0.000 0.343 222 Q N -0.126 119.691 119.800 0.028 0.000 2.236 222 Q HA -0.074 4.266 4.340 -0.000 0.000 0.280 222 Q C 0.744 176.761 176.000 0.028 0.000 0.920 222 Q CA 1.035 56.853 55.803 0.026 0.000 0.949 222 Q CB -0.749 28.000 28.738 0.017 0.000 1.070 222 Q HN 0.546 nan 8.270 nan 0.000 0.582 223 E N -0.163 120.061 120.200 0.040 0.000 2.288 223 E HA 0.287 4.637 4.350 -0.000 0.000 0.200 223 E C 0.749 177.371 176.600 0.036 0.000 0.880 223 E CA 0.441 56.864 56.400 0.039 0.000 0.971 223 E CB 0.475 30.205 29.700 0.050 0.000 0.954 223 E HN 0.368 nan 8.360 nan 0.000 0.489 224 L N 1.806 123.059 121.223 0.050 0.000 3.073 224 L HA 0.292 4.632 4.340 -0.000 0.000 0.242 224 L C -0.073 176.814 176.870 0.029 0.000 1.317 224 L CA -0.230 54.628 54.840 0.030 0.000 1.081 224 L CB 0.027 42.094 42.059 0.014 0.000 1.456 224 L HN 0.158 nan 8.230 nan 0.000 0.525 225 K N 1.519 121.936 120.400 0.027 0.000 3.585 225 K HA -0.208 4.112 4.320 -0.000 0.000 0.272 225 K C -0.067 176.548 176.600 0.025 0.000 0.828 225 K CA 0.128 56.428 56.287 0.022 0.000 0.631 225 K CB -0.844 31.664 32.500 0.012 0.000 1.636 225 K HN 0.398 nan 8.250 nan 0.000 0.448 226 L N 1.535 122.782 121.223 0.041 0.000 2.503 226 L HA 0.039 4.379 4.340 -0.000 0.000 0.287 226 L C -1.151 175.740 176.870 0.035 0.000 1.252 226 L CA -1.129 53.741 54.840 0.050 0.000 0.835 226 L CB -0.366 41.746 42.059 0.089 0.000 1.099 226 L HN 0.347 nan 8.230 nan 0.000 0.516 227 P HA 0.075 nan 4.420 nan 0.000 0.267 227 P C -0.904 176.413 177.300 0.029 0.000 1.205 227 P CA -0.035 63.080 63.100 0.025 0.000 0.765 227 P CB 0.490 32.203 31.700 0.023 0.000 0.828 228 K N 3.619 124.031 120.400 0.021 0.000 2.154 228 K HA 0.326 4.646 4.320 -0.000 0.000 0.264 228 K C -1.523 175.088 176.600 0.017 0.000 1.008 228 K CA -1.339 54.959 56.287 0.018 0.000 0.937 228 K CB -0.086 32.422 32.500 0.013 0.000 1.002 228 K HN 0.477 nan 8.250 nan 0.000 0.469 229 P HA 0.171 nan 4.420 nan 0.000 0.274 229 P C -2.465 174.841 177.300 0.010 0.000 1.246 229 P CA -1.002 62.107 63.100 0.015 0.000 0.795 229 P CB -0.375 31.333 31.700 0.014 0.000 1.006 230 P HA 0.069 nan 4.420 nan 0.000 0.270 230 P C 0.071 177.371 177.300 -0.000 0.000 1.223 230 P CA -0.169 62.934 63.100 0.006 0.000 0.785 230 P CB 0.430 32.136 31.700 0.010 0.000 0.923 231 S N 0.441 116.137 115.700 -0.006 0.000 2.593 231 S HA 0.153 4.622 4.470 -0.000 0.000 0.269 231 S C 0.307 174.891 174.600 -0.026 0.000 1.334 231 S CA -0.791 57.401 58.200 -0.014 0.000 1.015 231 S CB -0.056 63.135 63.200 -0.016 0.000 0.912 231 S HN 0.448 nan 8.310 nan 0.000 0.541 232 L N 5.349 126.553 121.223 -0.033 0.000 2.513 232 L HA 0.279 4.619 4.340 -0.000 0.000 0.272 232 L C -1.907 174.908 176.870 -0.093 0.000 1.187 232 L CA -1.013 53.794 54.840 -0.055 0.000 0.895 232 L CB 0.449 42.481 42.059 -0.045 0.000 1.147 232 L HN 0.580 nan 8.230 nan 0.000 0.483 233 P HA 0.380 nan 4.420 nan 0.000 0.284 233 P C -2.479 174.628 177.300 -0.323 0.000 1.258 233 P CA -1.784 61.161 63.100 -0.258 0.000 0.824 233 P CB 0.721 32.180 31.700 -0.401 0.000 1.038 234 P HA -0.180 nan 4.420 nan 0.000 0.216 234 P C 1.575 178.802 177.300 -0.123 0.000 1.153 234 P CA 1.573 64.596 63.100 -0.129 0.000 0.848 234 P CB -0.528 31.140 31.700 -0.053 0.000 0.787 235 H N -0.572 118.483 119.070 -0.025 0.000 2.489 235 H HA -0.023 4.532 4.556 -0.001 0.000 0.295 235 H C 1.386 176.682 175.328 -0.054 0.000 1.082 235 H CA 0.703 56.727 56.048 -0.041 0.000 1.295 235 H CB -1.114 28.619 29.762 -0.050 0.000 1.380 235 H HN 0.176 nan 8.280 nan 0.000 0.548 236 L N 1.054 122.175 121.223 -0.170 0.000 2.645 236 L HA 0.026 4.366 4.340 -0.000 0.000 0.235 236 L C 1.706 178.554 176.870 -0.037 0.000 1.150 236 L CA 0.161 54.970 54.840 -0.053 0.000 0.911 236 L CB 0.043 42.059 42.059 -0.072 0.000 1.077 236 L HN 0.311 nan 8.230 nan 0.000 0.438 237 E N 0.338 120.516 120.200 -0.036 0.000 2.094 237 E HA 0.001 4.351 4.350 -0.000 0.000 0.193 237 E C 0.507 177.101 176.600 -0.010 0.000 0.950 237 E CA 0.084 56.470 56.400 -0.024 0.000 0.842 237 E CB 0.277 29.960 29.700 -0.028 0.000 0.816 237 E HN 0.402 nan 8.360 nan 0.000 0.465 238 K N 0.838 121.235 120.400 -0.005 0.000 2.168 238 K HA 0.344 4.664 4.320 -0.000 0.000 0.258 238 K C -0.539 176.059 176.600 -0.003 0.000 1.010 238 K CA -0.384 55.902 56.287 -0.002 0.000 0.929 238 K CB 1.450 33.950 32.500 -0.001 0.000 0.998 238 K HN 0.073 nan 8.250 nan 0.000 0.479 239 C N 3.329 122.627 119.300 -0.004 0.000 2.516 239 C HA 0.334 4.794 4.460 -0.000 0.000 0.338 239 C C 1.389 176.375 174.990 -0.006 0.000 1.132 239 C CA -0.805 58.209 59.018 -0.006 0.000 1.310 239 C CB -0.607 27.132 27.740 -0.002 0.000 1.898 239 C HN 0.984 nan 8.230 nan 0.000 0.452 240 I N 4.354 124.916 120.570 -0.013 0.000 2.181 240 I HA -0.243 3.927 4.170 -0.000 0.000 0.247 240 I C 2.291 178.411 176.117 0.004 0.000 1.081 240 I CA 1.858 63.152 61.300 -0.011 0.000 1.340 240 I CB -0.366 37.619 38.000 -0.024 0.000 1.036 240 I HN 0.714 nan 8.210 nan 0.000 0.417 241 L N 0.360 121.586 121.223 0.006 0.000 2.353 241 L HA -0.135 4.205 4.340 -0.000 0.000 0.220 241 L C 0.515 177.397 176.870 0.020 0.000 1.133 241 L CA 0.794 55.643 54.840 0.016 0.000 0.798 241 L CB -0.566 41.500 42.059 0.012 0.000 0.922 241 L HN 0.372 nan 8.230 nan 0.000 0.445 242 N N 1.467 120.175 118.700 0.014 0.000 2.968 242 N HA 0.089 4.829 4.740 -0.000 0.000 0.271 242 N C -0.627 174.891 175.510 0.013 0.000 1.174 242 N CA 0.222 53.281 53.050 0.013 0.000 1.096 242 N CB 0.564 39.056 38.487 0.009 0.000 1.403 242 N HN 0.146 nan 8.380 nan 0.000 0.522 243 S N -0.026 115.686 115.700 0.019 0.000 2.596 243 S HA 0.204 4.673 4.470 -0.000 0.000 0.305 243 S C -1.225 173.397 174.600 0.037 0.000 1.086 243 S CA -1.094 57.120 58.200 0.023 0.000 0.909 243 S CB 0.401 63.614 63.200 0.022 0.000 1.106 243 S HN 0.389 nan 8.310 nan 0.000 0.450 244 N N 2.211 120.937 118.700 0.043 0.000 2.804 244 N HA 0.273 5.013 4.740 -0.000 0.000 0.251 244 N C 0.681 176.259 175.510 0.114 0.000 1.250 244 N CA -0.189 52.908 53.050 0.079 0.000 0.820 244 N CB 0.847 39.377 38.487 0.071 0.000 1.156 244 N HN 0.794 nan 8.380 nan 0.000 0.512 245 T N -2.010 112.602 114.554 0.096 0.000 3.129 245 T HA 0.201 4.550 4.350 -0.000 0.000 0.251 245 T C 1.024 175.784 174.700 0.101 0.000 1.117 245 T CA 0.017 62.172 62.100 0.092 0.000 1.034 245 T CB 0.484 69.386 68.868 0.057 0.000 0.968 245 T HN 0.290 nan 8.240 nan 0.000 0.526 246 A N 0.250 123.138 122.820 0.113 0.000 2.674 246 A HA 0.423 4.743 4.320 -0.000 0.000 0.274 246 A C 1.200 178.803 177.584 0.031 0.000 1.065 246 A CA -0.187 51.882 52.037 0.053 0.000 0.978 246 A CB -0.663 18.358 19.000 0.035 0.000 1.242 246 A HN 0.494 nan 8.150 nan 0.000 0.583 247 Y N 0.024 120.332 120.300 0.013 0.000 2.173 247 Y HA -0.233 4.317 4.550 -0.000 0.000 0.282 247 Y C 1.811 177.717 175.900 0.011 0.000 1.192 247 Y CA 2.591 60.698 58.100 0.012 0.000 1.176 247 Y CB -0.704 37.763 38.460 0.012 0.000 0.969 247 Y HN 0.249 nan 8.280 nan 0.000 0.519 248 K N 0.754 120.624 120.400 -0.884 0.000 2.400 248 K HA 0.142 4.462 4.320 -0.000 0.000 0.194 248 K C 1.396 177.802 176.600 -0.322 0.000 1.033 248 K CA 1.133 56.936 56.287 -0.807 0.000 1.021 248 K CB -0.536 31.422 32.500 -0.903 0.000 0.808 248 K HN 0.820 nan 8.250 nan 0.000 0.505 249 E N -1.202 118.878 120.200 -0.199 0.000 2.357 249 E HA 0.131 4.480 4.350 -0.000 0.000 0.202 249 E C -0.238 176.328 176.600 -0.057 0.000 0.855 249 E CA -0.073 56.266 56.400 -0.103 0.000 1.048 249 E CB 0.840 30.497 29.700 -0.072 0.000 1.037 249 E HN 0.215 nan 8.360 nan 0.000 0.499 250 D N 0.417 120.795 120.400 -0.036 0.000 2.351 250 D HA 0.083 4.723 4.640 -0.000 0.000 0.235 250 D C 0.004 176.317 176.300 0.022 0.000 1.331 250 D CA -0.091 53.907 54.000 -0.005 0.000 0.959 250 D CB 0.913 41.715 40.800 0.004 0.000 1.432 250 D HN -0.029 nan 8.370 nan 0.000 0.544 251 Q N 0.406 120.227 119.800 0.035 0.000 2.325 251 Q HA -0.185 4.155 4.340 -0.000 0.000 0.211 251 Q C 1.658 177.695 176.000 0.062 0.000 0.988 251 Q CA 1.875 57.720 55.803 0.069 0.000 0.887 251 Q CB 0.218 29.000 28.738 0.073 0.000 0.915 251 Q HN 0.504 nan 8.270 nan 0.000 0.440 252 S N -1.166 114.562 115.700 0.047 0.000 2.470 252 S HA 0.035 4.504 4.470 -0.000 0.000 0.225 252 S C 0.876 175.506 174.600 0.051 0.000 1.006 252 S CA -0.247 57.982 58.200 0.048 0.000 0.934 252 S CB 0.109 63.333 63.200 0.040 0.000 0.778 252 S HN 0.026 nan 8.310 nan 0.000 0.517 253 V N 3.441 123.384 119.914 0.048 0.000 2.425 253 V HA 0.208 4.328 4.120 -0.000 0.000 0.276 253 V C 0.119 176.244 176.094 0.052 0.000 1.017 253 V CA 0.231 62.560 62.300 0.049 0.000 1.062 253 V CB -0.216 31.631 31.823 0.041 0.000 0.997 253 V HN 0.454 nan 8.190 nan 0.000 0.476 254 L N 7.181 128.436 121.223 0.054 0.000 2.352 254 L HA 0.537 4.877 4.340 -0.000 0.000 0.269 254 L C -1.769 175.123 176.870 0.038 0.000 1.034 254 L CA -1.838 53.029 54.840 0.045 0.000 0.806 254 L CB 1.539 43.624 42.059 0.044 0.000 1.244 254 L HN 0.439 nan 8.230 nan 0.000 0.447 255 P HA 0.075 nan 4.420 nan 0.000 0.271 255 P C -1.023 176.271 177.300 -0.010 0.000 1.244 255 P CA -0.496 62.610 63.100 0.009 0.000 0.793 255 P CB 0.266 31.965 31.700 -0.002 0.000 0.984 256 N N 1.501 120.185 118.700 -0.026 0.000 2.492 256 N HA 0.126 4.866 4.740 -0.000 0.000 0.262 256 N C -1.892 173.517 175.510 -0.168 0.000 1.202 256 N CA -0.713 52.276 53.050 -0.102 0.000 0.926 256 N CB -0.611 37.830 38.487 -0.077 0.000 1.078 256 N HN 0.363 nan 8.380 nan 0.000 0.454 257 P HA 0.090 nan 4.420 nan 0.000 0.279 257 P C -0.558 176.599 177.300 -0.238 0.000 1.282 257 P CA -0.501 62.451 63.100 -0.247 0.000 0.788 257 P CB 1.030 32.550 31.700 -0.299 0.000 1.139 258 N N -0.757 117.839 118.700 -0.173 0.000 2.421 258 N HA 0.013 4.752 4.740 -0.000 0.000 0.285 258 N C 1.221 176.656 175.510 -0.124 0.000 1.027 258 N CA -0.208 52.763 53.050 -0.132 0.000 0.918 258 N CB 0.603 39.022 38.487 -0.115 0.000 1.152 258 N HN 0.433 nan 8.380 nan 0.000 0.485 259 H N 3.127 122.105 119.070 -0.153 0.000 2.297 259 H HA -0.213 4.342 4.556 -0.000 0.000 0.289 259 H C 1.576 176.843 175.328 -0.102 0.000 1.105 259 H CA 3.052 59.040 56.048 -0.100 0.000 1.219 259 H CB -0.072 29.654 29.762 -0.060 0.000 1.351 259 H HN 0.408 nan 8.280 nan 0.000 0.481 260 V N -0.819 118.994 119.914 -0.168 0.000 3.623 260 V HA 0.093 4.213 4.120 -0.000 0.000 0.274 260 V C 1.315 177.220 176.094 -0.315 0.000 1.244 260 V CA 0.809 62.966 62.300 -0.239 0.000 1.182 260 V CB -0.619 31.062 31.823 -0.237 0.000 0.925 260 V HN 0.369 nan 8.190 nan 0.000 0.462 261 L N -0.072 120.961 121.223 -0.316 0.000 3.069 261 L HA 0.355 4.695 4.340 -0.000 0.000 0.271 261 L C 0.229 177.000 176.870 -0.165 0.000 1.201 261 L CA -0.380 54.206 54.840 -0.423 0.000 1.015 261 L CB 0.651 42.518 42.059 -0.320 0.000 1.371 261 L HN 0.232 nan 8.230 nan 0.000 0.574 262 L N 1.137 122.307 121.223 -0.088 0.000 2.453 262 L HA 0.034 4.374 4.340 -0.000 0.000 0.272 262 L C 0.904 177.847 176.870 0.122 0.000 1.182 262 L CA 1.006 55.848 54.840 0.003 0.000 0.858 262 L CB -0.238 41.799 42.059 -0.037 0.000 1.120 262 L HN 0.427 nan 8.230 nan 0.000 0.474 263 N N 1.205 119.964 118.700 0.099 0.000 2.708 263 N HA -0.207 4.533 4.740 -0.000 0.000 0.249 263 N C -0.142 175.428 175.510 0.099 0.000 1.097 263 N CA 0.297 53.397 53.050 0.083 0.000 0.710 263 N CB -0.769 37.740 38.487 0.036 0.000 1.032 263 N HN 0.649 nan 8.380 nan 0.000 0.551 264 H N 0.175 119.235 119.070 -0.017 0.000 2.481 264 H HA 0.256 4.812 4.556 -0.000 0.000 0.339 264 H C 0.145 175.465 175.328 -0.014 0.000 1.131 264 H CA -0.778 55.264 56.048 -0.010 0.000 1.301 264 H CB 1.397 31.158 29.762 -0.001 0.000 1.476 264 H HN 0.015 nan 8.280 nan 0.000 0.529 265 L N 2.073 123.339 121.223 0.072 0.000 2.380 265 L HA 0.345 4.685 4.340 -0.000 0.000 0.273 265 L C -0.319 176.576 176.870 0.043 0.000 1.138 265 L CA -0.032 54.826 54.840 0.030 0.000 0.832 265 L CB 0.230 42.289 42.059 -0.001 0.000 1.124 265 L HN 0.707 nan 8.230 nan 0.000 0.454 266 A N 4.239 127.066 122.820 0.012 0.000 2.380 266 A HA 0.984 5.304 4.320 -0.000 0.000 0.315 266 A C -1.018 176.550 177.584 -0.027 0.000 1.101 266 A CA -0.047 51.990 52.037 0.001 0.000 0.771 266 A CB 1.470 20.469 19.000 -0.002 0.000 1.287 266 A HN 1.178 nan 8.150 nan 0.000 0.436 267 A N -0.031 122.776 122.820 -0.022 0.000 2.539 267 A HA 0.959 5.279 4.320 -0.000 0.000 0.296 267 A C -0.498 177.075 177.584 -0.019 0.000 1.073 267 A CA -0.024 51.993 52.037 -0.033 0.000 0.700 267 A CB 1.541 20.531 19.000 -0.016 0.000 1.296 267 A HN 2.544 nan 8.150 nan 0.000 0.405 268 A N 1.297 124.105 122.820 -0.020 0.000 2.520 268 A HA 0.691 5.011 4.320 -0.000 0.000 0.298 268 A C -0.881 176.726 177.584 0.039 0.000 1.051 268 A CA -0.741 51.304 52.037 0.013 0.000 0.690 268 A CB 0.967 19.980 19.000 0.022 0.000 1.281 268 A HN 0.726 nan 8.150 nan 0.000 0.402 269 N N 1.480 120.212 118.700 0.054 0.000 2.492 269 N HA 0.375 5.114 4.740 -0.000 0.000 0.262 269 N C 0.304 175.871 175.510 0.095 0.000 1.202 269 N CA 1.033 54.127 53.050 0.074 0.000 0.926 269 N CB 0.987 39.509 38.487 0.058 0.000 1.078 269 N HN 0.871 nan 8.380 nan 0.000 0.454 270 T N -1.256 113.367 114.554 0.115 0.000 2.916 270 T HA 0.415 4.765 4.350 -0.000 0.000 0.292 270 T C -0.162 174.597 174.700 0.098 0.000 1.064 270 T CA -0.818 61.355 62.100 0.121 0.000 1.011 270 T CB 1.376 70.342 68.868 0.164 0.000 1.152 270 T HN 0.505 nan 8.240 nan 0.000 0.510 271 Q N 1.553 121.397 119.800 0.074 0.000 2.324 271 Q HA 0.395 4.734 4.340 -0.000 0.000 0.373 271 Q C -0.269 175.763 176.000 0.054 0.000 0.909 271 Q CA -0.435 55.404 55.803 0.059 0.000 1.135 271 Q CB -0.035 28.726 28.738 0.039 0.000 1.313 271 Q HN 0.651 nan 8.270 nan 0.000 0.417 272 L N -0.143 121.124 121.223 0.074 0.000 3.298 272 L HA 0.389 4.729 4.340 -0.000 0.000 0.296 272 L C 0.752 177.681 176.870 0.097 0.000 1.237 272 L CA 0.152 55.028 54.840 0.060 0.000 1.038 272 L CB 0.827 42.903 42.059 0.028 0.000 1.423 272 L HN 0.644 nan 8.230 nan 0.000 0.605 273 G N 1.507 110.393 108.800 0.144 0.000 2.153 273 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.252 273 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.252 273 G C 0.129 175.241 174.900 0.353 0.000 0.994 273 G CA 0.476 45.705 45.100 0.214 0.000 0.698 273 G HN 0.331 nan 8.290 nan 0.000 0.521 274 V N -2.774 117.295 119.914 0.258 0.000 3.046 274 V HA 0.870 4.989 4.120 -0.000 0.000 0.316 274 V C 0.560 176.602 176.094 -0.088 0.000 1.104 274 V CA -1.764 60.583 62.300 0.079 0.000 1.006 274 V CB 2.084 33.962 31.823 0.091 0.000 1.058 274 V HN 0.288 nan 8.190 nan 0.000 0.440 275 L N 2.572 123.538 121.223 -0.428 0.000 2.305 275 L HA 0.738 5.078 4.340 -0.000 0.000 0.281 275 L C 0.485 177.244 176.870 -0.185 0.000 1.085 275 L CA -0.215 54.411 54.840 -0.357 0.000 0.813 275 L CB 1.389 43.138 42.059 -0.516 0.000 1.157 275 L HN 0.989 nan 8.230 nan 0.000 0.436 276 A N 6.402 129.122 122.820 -0.166 0.000 2.273 276 A HA 0.834 5.154 4.320 -0.000 0.000 0.315 276 A C -0.735 176.670 177.584 -0.297 0.000 1.256 276 A CA -0.379 51.438 52.037 -0.366 0.000 0.851 276 A CB 0.567 19.448 19.000 -0.198 0.000 1.172 276 A HN 0.656 nan 8.150 nan 0.000 0.508 277 L N 1.226 122.236 121.223 -0.354 0.000 2.415 277 L HA 0.843 5.183 4.340 -0.000 0.000 0.256 277 L C -0.121 176.628 176.870 -0.203 0.000 1.010 277 L CA -0.618 54.094 54.840 -0.213 0.000 0.826 277 L CB 2.489 44.450 42.059 -0.164 0.000 1.405 277 L HN 0.689 nan 8.230 nan 0.000 0.410 278 S N 0.522 116.150 115.700 -0.120 0.000 2.552 278 S HA 0.923 5.393 4.470 -0.000 0.000 0.272 278 S C -1.985 172.592 174.600 -0.039 0.000 1.150 278 S CA 0.060 58.207 58.200 -0.088 0.000 0.849 278 S CB 2.037 65.187 63.200 -0.084 0.000 1.113 278 S HN 1.022 nan 8.310 nan 0.000 0.458 279 A N 1.978 124.786 122.820 -0.019 0.000 2.594 279 A HA 0.749 5.069 4.320 -0.000 0.000 0.296 279 A C -0.872 176.726 177.584 0.025 0.000 1.061 279 A CA -0.623 51.420 52.037 0.010 0.000 0.689 279 A CB 1.609 20.616 19.000 0.010 0.000 1.280 279 A HN 0.704 nan 8.150 nan 0.000 0.406 280 T N 1.437 116.016 114.554 0.040 0.000 2.794 280 T HA 0.723 5.073 4.350 -0.000 0.000 0.280 280 T C -0.290 174.466 174.700 0.093 0.000 0.987 280 T CA -0.209 61.928 62.100 0.062 0.000 0.993 280 T CB 1.468 70.356 68.868 0.034 0.000 0.939 280 T HN 0.802 nan 8.240 nan 0.000 0.449 281 T N 1.765 116.401 114.554 0.137 0.000 2.903 281 T HA 0.464 4.814 4.350 -0.000 0.000 0.299 281 T C -0.957 173.871 174.700 0.213 0.000 1.093 281 T CA -0.797 61.392 62.100 0.148 0.000 1.002 281 T CB 1.427 70.349 68.868 0.091 0.000 1.127 281 T HN 0.458 nan 8.240 nan 0.000 0.488 282 R N 2.928 123.531 120.500 0.173 0.000 2.205 282 R HA 0.246 4.586 4.340 -0.000 0.000 0.342 282 R C -1.329 174.966 176.300 -0.009 0.000 1.058 282 R CA -0.417 55.689 56.100 0.010 0.000 0.904 282 R CB 0.126 30.431 30.300 0.008 0.000 1.089 282 R HN 0.633 nan 8.270 nan 0.000 0.471 283 Y N 6.382 126.616 120.300 -0.109 0.000 2.365 283 Y HA 0.082 4.632 4.550 -0.000 0.000 0.340 283 Y C 0.764 176.625 175.900 -0.064 0.000 1.016 283 Y CA 0.354 58.400 58.100 -0.089 0.000 1.196 283 Y CB 0.099 38.542 38.460 -0.028 0.000 1.167 283 Y HN 0.761 nan 8.280 nan 0.000 0.509 284 H N 2.492 121.171 119.070 -0.652 0.000 1.452 284 H HA -0.311 4.244 4.556 -0.000 0.000 0.090 284 H C 0.870 176.024 175.328 -0.291 0.000 0.989 284 H CA 1.861 57.623 56.048 -0.476 0.000 1.901 284 H CB -0.294 29.150 29.762 -0.529 0.000 2.257 284 H HN 0.582 nan 8.280 nan 0.000 0.961 285 R N 2.866 123.319 120.500 -0.079 0.000 2.468 285 R HA 0.274 4.614 4.340 -0.000 0.000 0.280 285 R C 0.043 176.179 176.300 -0.274 0.000 0.963 285 R CA 0.210 56.219 56.100 -0.151 0.000 1.083 285 R CB 0.467 30.726 30.300 -0.069 0.000 1.200 285 R HN 0.348 nan 8.270 nan 0.000 0.541 286 K N -0.364 119.850 120.400 -0.310 0.000 2.400 286 K HA 0.404 4.724 4.320 -0.000 0.000 0.246 286 K C -1.150 175.157 176.600 -0.489 0.000 0.995 286 K CA -0.733 55.358 56.287 -0.327 0.000 0.840 286 K CB 1.941 34.419 32.500 -0.036 0.000 1.293 286 K HN -0.181 nan 8.250 nan 0.000 0.445 287 Y N 0.060 120.414 120.300 0.090 0.000 2.331 287 Y HA 0.365 4.914 4.550 -0.001 0.000 0.338 287 Y C -0.270 175.672 175.900 0.069 0.000 0.992 287 Y CA -1.036 57.110 58.100 0.076 0.000 1.121 287 Y CB 1.607 40.099 38.460 0.053 0.000 1.184 287 Y HN 0.057 nan 8.280 nan 0.000 0.469 288 V N 3.344 123.375 119.914 0.194 0.000 2.350 288 V HA 0.264 4.384 4.120 -0.000 0.000 0.285 288 V C -0.317 175.839 176.094 0.104 0.000 1.014 288 V CA -0.703 61.666 62.300 0.116 0.000 0.831 288 V CB 1.506 33.369 31.823 0.067 0.000 1.000 288 V HN 0.823 nan 8.190 nan 0.000 0.433 289 T N 3.355 117.959 114.554 0.083 0.000 2.891 289 T HA 0.187 4.536 4.350 -0.000 0.000 0.315 289 T C 0.407 175.125 174.700 0.029 0.000 1.054 289 T CA 0.009 62.141 62.100 0.052 0.000 0.958 289 T CB 0.464 69.358 68.868 0.043 0.000 1.008 289 T HN 0.790 nan 8.240 nan 0.000 0.521 290 T N 2.213 116.775 114.554 0.014 0.000 2.761 290 T HA 0.567 4.916 4.350 -0.000 0.000 0.296 290 T C 0.168 174.845 174.700 -0.039 0.000 0.934 290 T CA -0.796 61.301 62.100 -0.005 0.000 1.091 290 T CB 0.277 69.138 68.868 -0.012 0.000 0.896 290 T HN 0.550 nan 8.240 nan 0.000 0.515 291 A N 6.354 129.145 122.820 -0.049 0.000 2.260 291 A HA 0.653 4.973 4.320 -0.000 0.000 0.314 291 A C -0.002 177.463 177.584 -0.198 0.000 1.257 291 A CA -0.936 51.010 52.037 -0.151 0.000 0.871 291 A CB 0.297 19.224 19.000 -0.122 0.000 1.166 291 A HN 1.058 nan 8.150 nan 0.000 0.522 292 M N 2.741 122.161 119.600 -0.299 0.000 2.472 292 M HA 0.798 5.277 4.480 -0.000 0.000 0.331 292 M C -1.981 174.018 176.300 -0.501 0.000 1.170 292 M CA -0.230 54.925 55.300 -0.242 0.000 1.009 292 M CB 0.985 33.507 32.600 -0.131 0.000 1.672 292 M HN 0.471 nan 8.290 nan 0.000 0.453 293 F N 3.593 123.516 119.950 -0.044 0.000 2.403 293 F HA 0.544 5.070 4.527 -0.001 0.000 0.355 293 F C -0.309 175.448 175.800 -0.071 0.000 1.119 293 F CA -0.495 57.471 58.000 -0.056 0.000 1.007 293 F CB 1.506 40.484 39.000 -0.036 0.000 1.194 293 F HN 0.556 nan 8.300 nan 0.000 0.443 294 K N 2.610 123.017 120.400 0.012 0.000 2.426 294 K HA 0.437 4.757 4.320 -0.000 0.000 0.251 294 K C -0.754 175.768 176.600 -0.129 0.000 0.941 294 K CA -0.825 55.426 56.287 -0.061 0.000 0.808 294 K CB 1.355 33.788 32.500 -0.113 0.000 1.265 294 K HN 0.426 nan 8.250 nan 0.000 0.432 295 N N 1.596 120.246 118.700 -0.084 0.000 2.399 295 N HA 0.207 4.947 4.740 -0.000 0.000 0.250 295 N C -0.407 175.009 175.510 -0.156 0.000 1.272 295 N CA 0.188 53.199 53.050 -0.066 0.000 0.928 295 N CB 0.278 38.779 38.487 0.023 0.000 1.158 295 N HN 0.335 nan 8.380 nan 0.000 0.463 296 F N 0.200 120.162 119.950 0.021 0.000 2.355 296 F HA 0.232 4.758 4.527 -0.000 0.000 0.340 296 F C 0.694 176.500 175.800 0.010 0.000 1.067 296 F CA 0.044 58.052 58.000 0.014 0.000 1.116 296 F CB 0.549 39.557 39.000 0.013 0.000 1.582 296 F HN 0.507 nan 8.300 nan 0.000 0.512 297 D N 0.000 120.582 120.400 0.303 0.000 6.856 297 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 297 D CA 0.000 54.086 54.000 0.143 0.000 0.868 297 D CB 0.000 40.856 40.800 0.093 0.000 0.688 297 D HN 0.000 nan 8.370 nan 0.000 0.683