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 2qrd_1_D DATA FIRST_RESID 206 DATA SEQUENCE EQYSTEIPAF LTSNTLQELK LPKPPSLPPH LEKCILNSNT AYKEDQSVLP DATA SEQUENCE NPNHVLLNHL AAANTQLGVL ALSATTRYHR KYVTTAMFKN FD 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 206 E HA 0.000 nan 4.350 nan 0.000 0.291 206 E C 0.000 176.443 176.600 -0.261 0.000 1.382 206 E CA 0.000 56.259 56.400 -0.235 0.000 0.976 206 E CB 0.000 29.551 29.700 -0.248 0.000 0.812 207 Q N -0.746 118.845 119.800 -0.349 0.000 2.482 207 Q HA 0.517 4.857 4.340 -0.000 0.000 0.286 207 Q C -2.099 173.717 176.000 -0.307 0.000 1.007 207 Q CA -0.425 55.166 55.803 -0.354 0.000 0.801 207 Q CB 2.246 30.944 28.738 -0.068 0.000 1.455 207 Q HN 0.321 nan 8.270 nan 0.000 0.398 208 Y N 0.205 120.509 120.300 0.007 0.000 2.331 208 Y HA 0.582 5.132 4.550 -0.000 0.000 0.338 208 Y C 0.156 176.060 175.900 0.007 0.000 0.976 208 Y CA -0.375 57.729 58.100 0.007 0.000 1.137 208 Y CB 2.153 40.615 38.460 0.004 0.000 1.172 208 Y HN 0.438 nan 8.280 nan 0.000 0.478 209 S N 0.939 116.716 115.700 0.128 0.000 2.654 209 S HA 0.246 4.716 4.470 -0.000 0.000 0.283 209 S C 0.850 175.500 174.600 0.083 0.000 1.180 209 S CA -0.341 57.908 58.200 0.082 0.000 1.021 209 S CB 1.378 64.608 63.200 0.049 0.000 1.018 209 S HN 0.779 nan 8.310 nan 0.000 0.532 210 T N 1.546 116.133 114.554 0.055 0.000 3.054 210 T HA 0.254 4.604 4.350 -0.000 0.000 0.255 210 T C -0.282 174.434 174.700 0.027 0.000 1.035 210 T CA -0.043 62.081 62.100 0.039 0.000 0.941 210 T CB -0.118 68.768 68.868 0.029 0.000 1.026 210 T HN 0.484 nan 8.240 nan 0.000 0.533 211 E N 1.977 122.194 120.200 0.027 0.000 2.130 211 E HA 0.258 4.607 4.350 -0.000 0.000 0.284 211 E C -0.091 176.518 176.600 0.014 0.000 1.018 211 E CA -0.310 56.102 56.400 0.019 0.000 0.817 211 E CB 1.154 30.867 29.700 0.021 0.000 1.078 211 E HN 0.554 nan 8.360 nan 0.000 0.396 212 I N 5.109 125.678 120.570 -0.000 0.000 2.752 212 I HA -0.053 4.117 4.170 -0.000 0.000 0.289 212 I C -1.754 174.347 176.117 -0.027 0.000 1.197 212 I CA -1.310 59.978 61.300 -0.020 0.000 1.432 212 I CB -0.177 37.802 38.000 -0.035 0.000 1.359 212 I HN 0.135 nan 8.210 nan 0.000 0.571 213 P HA -0.039 nan 4.420 nan 0.000 0.260 213 P C 0.397 177.653 177.300 -0.072 0.000 1.185 213 P CA 0.108 63.197 63.100 -0.018 0.000 0.763 213 P CB 0.844 32.519 31.700 -0.041 0.000 0.776 214 A N 4.404 127.254 122.820 0.051 0.000 1.940 214 A HA -0.221 4.099 4.320 -0.000 0.000 0.219 214 A C 1.717 179.324 177.584 0.039 0.000 1.176 214 A CA 1.789 53.855 52.037 0.047 0.000 0.631 214 A CB -1.498 17.554 19.000 0.088 0.000 0.814 214 A HN 0.679 nan 8.150 nan 0.000 0.446 215 F N -0.383 119.567 119.950 0.001 0.000 2.325 215 F HA 0.058 4.586 4.527 0.000 0.000 0.299 215 F C 1.540 177.341 175.800 0.001 0.000 1.090 215 F CA 0.934 58.935 58.000 0.001 0.000 1.392 215 F CB -0.662 38.338 39.000 -0.000 0.000 1.053 215 F HN 0.091 nan 8.300 nan 0.000 0.521 216 L N 0.326 121.042 121.223 -0.846 0.000 2.156 216 L HA -0.094 4.245 4.340 -0.000 0.000 0.208 216 L C 2.244 178.968 176.870 -0.244 0.000 1.095 216 L CA 1.423 55.911 54.840 -0.587 0.000 0.770 216 L CB -1.123 40.562 42.059 -0.623 0.000 0.914 216 L HN 0.199 nan 8.230 nan 0.000 0.439 217 T N -1.378 113.070 114.554 -0.176 0.000 3.035 217 T HA -0.062 4.288 4.350 -0.000 0.000 0.268 217 T C 1.330 176.001 174.700 -0.047 0.000 1.109 217 T CA 0.554 62.601 62.100 -0.088 0.000 1.119 217 T CB 0.101 68.931 68.868 -0.062 0.000 0.900 217 T HN 0.178 nan 8.240 nan 0.000 0.503 218 S N 0.510 116.192 115.700 -0.031 0.000 2.495 218 S HA 0.349 4.819 4.470 -0.000 0.000 0.273 218 S C -0.298 174.304 174.600 0.003 0.000 1.156 218 S CA -0.844 57.357 58.200 0.002 0.000 1.032 218 S CB 0.334 63.553 63.200 0.033 0.000 1.160 218 S HN 0.287 nan 8.310 nan 0.000 0.489 219 N N 0.241 118.953 118.700 0.019 0.000 2.284 219 N HA 0.446 5.186 4.740 -0.000 0.000 0.300 219 N C -0.825 174.707 175.510 0.037 0.000 1.047 219 N CA -0.284 52.778 53.050 0.020 0.000 0.821 219 N CB 1.725 40.220 38.487 0.013 0.000 1.337 219 N HN 0.634 nan 8.380 nan 0.000 0.482 220 T N -0.376 114.202 114.554 0.040 0.000 5.305 220 T HA -0.093 4.257 4.350 -0.000 0.000 0.267 220 T C 1.141 175.857 174.700 0.026 0.000 2.219 220 T CA -0.149 61.978 62.100 0.045 0.000 3.807 220 T CB -0.911 67.973 68.868 0.026 0.000 0.203 220 T HN 0.320 nan 8.240 nan 0.000 0.578 221 L N 0.735 121.969 121.223 0.018 0.000 2.102 221 L HA 0.098 4.438 4.340 -0.000 0.000 0.202 221 L C 2.736 179.616 176.870 0.017 0.000 1.076 221 L CA 1.265 56.112 54.840 0.013 0.000 0.761 221 L CB -0.278 41.785 42.059 0.007 0.000 0.921 221 L HN 0.250 nan 8.230 nan 0.000 0.444 222 Q N 0.088 119.899 119.800 0.019 0.000 2.036 222 Q HA -0.008 4.332 4.340 -0.000 0.000 0.195 222 Q C 0.125 176.139 176.000 0.024 0.000 0.971 222 Q CA 0.918 56.732 55.803 0.018 0.000 0.826 222 Q CB 0.617 29.365 28.738 0.015 0.000 0.896 222 Q HN 0.551 nan 8.270 nan 0.000 0.449 223 E N -0.962 119.256 120.200 0.030 0.000 2.389 223 E HA 0.236 4.585 4.350 -0.000 0.000 0.281 223 E C -1.053 175.572 176.600 0.042 0.000 1.111 223 E CA -0.841 55.579 56.400 0.034 0.000 0.869 223 E CB 0.170 29.884 29.700 0.023 0.000 1.259 223 E HN -0.048 nan 8.360 nan 0.000 0.434 224 L N -0.358 120.893 121.223 0.046 0.000 2.516 224 L HA 0.348 4.688 4.340 -0.000 0.000 0.288 224 L C 0.251 177.146 176.870 0.042 0.000 1.246 224 L CA -0.002 54.858 54.840 0.033 0.000 0.844 224 L CB -0.444 41.624 42.059 0.015 0.000 1.106 224 L HN 0.691 nan 8.230 nan 0.000 0.509 225 K N 1.402 121.818 120.400 0.026 0.000 2.185 225 K HA 0.694 5.013 4.320 -0.000 0.000 0.271 225 K C -0.773 175.843 176.600 0.028 0.000 1.013 225 K CA -0.422 55.882 56.287 0.028 0.000 0.943 225 K CB 0.685 33.195 32.500 0.018 0.000 0.998 225 K HN 0.660 nan 8.250 nan 0.000 0.468 226 L N 3.611 124.858 121.223 0.040 0.000 2.301 226 L HA 0.567 4.907 4.340 -0.000 0.000 0.264 226 L C -1.804 175.086 176.870 0.033 0.000 1.016 226 L CA -2.196 52.672 54.840 0.047 0.000 0.821 226 L CB 1.477 43.596 42.059 0.099 0.000 1.346 226 L HN 0.712 nan 8.230 nan 0.000 0.429 227 P HA 0.179 nan 4.420 nan 0.000 0.270 227 P C -1.317 176.001 177.300 0.031 0.000 1.223 227 P CA -0.322 62.792 63.100 0.023 0.000 0.785 227 P CB 0.716 32.428 31.700 0.019 0.000 0.923 228 K N 1.313 121.727 120.400 0.023 0.000 2.095 228 K HA 0.434 4.754 4.320 -0.000 0.000 0.252 228 K C -1.796 174.817 176.600 0.021 0.000 0.977 228 K CA -1.512 54.788 56.287 0.022 0.000 0.900 228 K CB 0.143 32.653 32.500 0.016 0.000 1.060 228 K HN 0.487 nan 8.250 nan 0.000 0.449 229 P HA 0.189 nan 4.420 nan 0.000 0.274 229 P C -2.388 174.920 177.300 0.014 0.000 1.237 229 P CA -0.972 62.139 63.100 0.019 0.000 0.793 229 P CB -0.397 31.314 31.700 0.018 0.000 0.977 230 P HA 0.089 nan 4.420 nan 0.000 0.273 230 P C 0.022 177.324 177.300 0.003 0.000 1.250 230 P CA -0.238 62.868 63.100 0.010 0.000 0.793 230 P CB 0.421 32.129 31.700 0.014 0.000 1.011 231 S N -0.377 115.321 115.700 -0.002 0.000 2.585 231 S HA 0.186 4.656 4.470 -0.000 0.000 0.273 231 S C 0.200 174.785 174.600 -0.024 0.000 1.339 231 S CA -0.612 57.581 58.200 -0.011 0.000 1.028 231 S CB -0.173 63.021 63.200 -0.011 0.000 0.906 231 S HN 0.412 nan 8.310 nan 0.000 0.528 232 L N 5.879 127.081 121.223 -0.034 0.000 2.410 232 L HA 0.320 4.660 4.340 -0.000 0.000 0.273 232 L C -1.885 174.925 176.870 -0.099 0.000 1.144 232 L CA -1.302 53.501 54.840 -0.062 0.000 0.863 232 L CB 0.473 42.500 42.059 -0.054 0.000 1.140 232 L HN 0.457 nan 8.230 nan 0.000 0.463 233 P HA 0.223 nan 4.420 nan 0.000 0.275 233 P C -2.371 174.760 177.300 -0.282 0.000 1.228 233 P CA -1.518 61.434 63.100 -0.246 0.000 0.786 233 P CB 0.313 31.758 31.700 -0.426 0.000 0.927 234 P HA -0.208 nan 4.420 nan 0.000 0.216 234 P C 1.521 178.772 177.300 -0.082 0.000 1.150 234 P CA 1.588 64.638 63.100 -0.084 0.000 0.843 234 P CB -0.567 31.123 31.700 -0.017 0.000 0.787 235 H N -0.849 118.207 119.070 -0.023 0.000 2.518 235 H HA -0.011 4.544 4.556 -0.001 0.000 0.289 235 H C 1.369 176.668 175.328 -0.047 0.000 1.051 235 H CA 0.746 56.772 56.048 -0.037 0.000 1.280 235 H CB -0.984 28.752 29.762 -0.044 0.000 1.380 235 H HN 0.201 nan 8.280 nan 0.000 0.566 236 L N 0.792 121.870 121.223 -0.240 0.000 2.611 236 L HA 0.076 4.415 4.340 -0.000 0.000 0.229 236 L C 1.789 178.623 176.870 -0.061 0.000 1.137 236 L CA 0.108 54.882 54.840 -0.111 0.000 0.901 236 L CB 0.158 42.130 42.059 -0.145 0.000 1.098 236 L HN 0.215 nan 8.230 nan 0.000 0.456 237 E N 0.667 120.834 120.200 -0.054 0.000 2.230 237 E HA -0.054 4.295 4.350 -0.000 0.000 0.192 237 E C 0.570 177.161 176.600 -0.015 0.000 0.987 237 E CA 0.411 56.791 56.400 -0.033 0.000 0.841 237 E CB 0.410 30.091 29.700 -0.032 0.000 0.783 237 E HN 0.368 nan 8.360 nan 0.000 0.481 238 K N -0.261 120.134 120.400 -0.008 0.000 2.395 238 K HA 0.517 4.837 4.320 -0.000 0.000 0.247 238 K C -1.406 175.193 176.600 -0.002 0.000 0.973 238 K CA -0.923 55.363 56.287 -0.003 0.000 0.828 238 K CB 2.276 34.775 32.500 -0.001 0.000 1.272 238 K HN -0.014 nan 8.250 nan 0.000 0.439 239 C N 4.656 123.956 119.300 -0.001 0.000 2.481 239 C HA 0.415 4.874 4.460 -0.000 0.000 0.324 239 C C 1.485 176.474 174.990 -0.001 0.000 1.170 239 C CA -0.908 58.109 59.018 -0.002 0.000 1.361 239 C CB -0.193 27.549 27.740 0.002 0.000 1.977 239 C HN 1.055 nan 8.230 nan 0.000 0.459 240 I N 3.154 123.720 120.570 -0.007 0.000 2.700 240 I HA -0.071 4.098 4.170 -0.000 0.000 0.261 240 I C 1.508 177.629 176.117 0.008 0.000 1.219 240 I CA 1.519 62.816 61.300 -0.004 0.000 1.463 240 I CB -0.268 37.722 38.000 -0.018 0.000 1.092 240 I HN 0.725 nan 8.210 nan 0.000 0.452 241 L N 1.321 122.550 121.223 0.010 0.000 2.201 241 L HA -0.111 4.228 4.340 -0.000 0.000 0.212 241 L C 1.885 178.769 176.870 0.024 0.000 1.105 241 L CA 0.970 55.822 54.840 0.020 0.000 0.775 241 L CB -0.684 41.385 42.059 0.016 0.000 0.913 241 L HN 0.370 nan 8.230 nan 0.000 0.440 242 N N -0.179 118.531 118.700 0.017 0.000 2.550 242 N HA -0.058 4.682 4.740 -0.000 0.000 0.186 242 N C 0.706 176.225 175.510 0.015 0.000 1.110 242 N CA 0.451 53.510 53.050 0.016 0.000 0.912 242 N CB -0.030 38.464 38.487 0.010 0.000 0.968 242 N HN 0.299 nan 8.380 nan 0.000 0.448 243 S N -0.416 115.296 115.700 0.019 0.000 2.565 243 S HA 0.356 4.825 4.470 -0.000 0.000 0.290 243 S C -0.025 174.596 174.600 0.035 0.000 1.150 243 S CA -0.841 57.373 58.200 0.023 0.000 1.058 243 S CB 1.859 65.071 63.200 0.021 0.000 1.032 243 S HN 0.240 nan 8.310 nan 0.000 0.510 244 N N 1.043 119.769 118.700 0.044 0.000 2.636 244 N HA 0.071 4.810 4.740 -0.000 0.000 0.287 244 N C 1.010 176.594 175.510 0.123 0.000 1.817 244 N CA 0.328 53.423 53.050 0.075 0.000 0.842 244 N CB 0.371 38.894 38.487 0.060 0.000 1.353 244 N HN 0.837 nan 8.380 nan 0.000 0.500 245 T N -2.154 112.460 114.554 0.101 0.000 2.684 245 T HA -0.126 4.224 4.350 -0.000 0.000 0.267 245 T C 1.268 176.056 174.700 0.147 0.000 1.036 245 T CA 1.323 63.492 62.100 0.114 0.000 1.148 245 T CB -0.143 68.765 68.868 0.067 0.000 0.863 245 T HN 0.217 nan 8.240 nan 0.000 0.436 246 A N 0.955 123.837 122.820 0.104 0.000 3.181 246 A HA 0.520 4.840 4.320 -0.000 0.000 0.293 246 A C 1.203 178.801 177.584 0.023 0.000 1.346 246 A CA -0.408 51.653 52.037 0.040 0.000 1.018 246 A CB -1.110 17.899 19.000 0.015 0.000 1.093 246 A HN 0.772 nan 8.150 nan 0.000 0.629 247 Y N -0.868 119.439 120.300 0.012 0.000 2.333 247 Y HA -0.074 4.476 4.550 -0.000 0.000 0.290 247 Y C 1.707 177.613 175.900 0.010 0.000 1.144 247 Y CA 1.598 59.705 58.100 0.012 0.000 1.228 247 Y CB -0.104 38.362 38.460 0.011 0.000 0.985 247 Y HN 0.185 nan 8.280 nan 0.000 0.542 248 K N 0.596 120.497 120.400 -0.832 0.000 2.076 248 K HA -0.063 4.257 4.320 -0.000 0.000 0.204 248 K C 1.674 178.122 176.600 -0.253 0.000 1.051 248 K CA 1.477 57.398 56.287 -0.611 0.000 0.949 248 K CB 0.002 32.098 32.500 -0.674 0.000 0.726 248 K HN 0.463 nan 8.250 nan 0.000 0.443 249 E N 0.487 120.575 120.200 -0.188 0.000 2.021 249 E HA -0.053 4.297 4.350 -0.000 0.000 0.189 249 E C 0.240 176.809 176.600 -0.052 0.000 0.980 249 E CA 0.886 57.230 56.400 -0.094 0.000 0.803 249 E CB 0.240 29.899 29.700 -0.069 0.000 0.766 249 E HN 0.052 nan 8.360 nan 0.000 0.449 250 D N -0.844 119.537 120.400 -0.031 0.000 2.354 250 D HA -0.014 4.626 4.640 -0.000 0.000 0.230 250 D C -0.158 176.156 176.300 0.024 0.000 1.361 250 D CA -0.100 53.900 54.000 -0.000 0.000 0.992 250 D CB 0.576 41.379 40.800 0.005 0.000 1.409 250 D HN 0.138 nan 8.370 nan 0.000 0.573 251 Q N 1.401 121.228 119.800 0.045 0.000 2.500 251 Q HA -0.084 4.256 4.340 -0.000 0.000 0.213 251 Q C 0.779 176.820 176.000 0.068 0.000 0.974 251 Q CA 1.176 57.029 55.803 0.083 0.000 0.918 251 Q CB 0.024 28.828 28.738 0.111 0.000 0.980 251 Q HN 0.255 nan 8.270 nan 0.000 0.505 252 S N -0.355 115.376 115.700 0.051 0.000 2.527 252 S HA 0.104 4.574 4.470 -0.000 0.000 0.222 252 S C 0.779 175.409 174.600 0.050 0.000 0.985 252 S CA -0.257 57.973 58.200 0.050 0.000 0.921 252 S CB -0.036 63.189 63.200 0.041 0.000 0.772 252 S HN 0.169 nan 8.310 nan 0.000 0.529 253 V N 3.319 123.261 119.914 0.048 0.000 2.485 253 V HA 0.225 4.345 4.120 -0.000 0.000 0.287 253 V C 0.176 176.299 176.094 0.050 0.000 1.022 253 V CA 0.154 62.483 62.300 0.047 0.000 1.067 253 V CB 0.097 31.944 31.823 0.039 0.000 0.967 253 V HN 0.458 nan 8.190 nan 0.000 0.479 254 L N 6.783 128.036 121.223 0.050 0.000 2.334 254 L HA 0.568 4.908 4.340 -0.000 0.000 0.270 254 L C -1.894 174.995 176.870 0.032 0.000 1.018 254 L CA -1.887 52.978 54.840 0.041 0.000 0.811 254 L CB 1.623 43.705 42.059 0.039 0.000 1.271 254 L HN 0.445 nan 8.230 nan 0.000 0.443 255 P HA 0.096 nan 4.420 nan 0.000 0.271 255 P C -1.009 176.276 177.300 -0.026 0.000 1.244 255 P CA -0.513 62.587 63.100 0.001 0.000 0.793 255 P CB 0.255 31.950 31.700 -0.008 0.000 0.984 256 N N 1.420 120.092 118.700 -0.047 0.000 2.458 256 N HA 0.124 4.864 4.740 -0.000 0.000 0.258 256 N C -1.985 173.396 175.510 -0.214 0.000 1.219 256 N CA -0.823 52.140 53.050 -0.146 0.000 0.902 256 N CB -0.757 37.665 38.487 -0.109 0.000 1.076 256 N HN 0.357 nan 8.380 nan 0.000 0.455 257 P HA 0.086 nan 4.420 nan 0.000 0.274 257 P C -0.447 176.702 177.300 -0.252 0.000 1.246 257 P CA -0.504 62.423 63.100 -0.287 0.000 0.795 257 P CB 0.648 32.142 31.700 -0.342 0.000 1.006 258 N N 0.395 119.003 118.700 -0.152 0.000 2.458 258 N HA -0.050 4.690 4.740 -0.000 0.000 0.270 258 N C 1.341 176.802 175.510 -0.081 0.000 1.102 258 N CA 0.118 53.106 53.050 -0.103 0.000 0.967 258 N CB -0.119 38.316 38.487 -0.085 0.000 1.078 258 N HN 0.448 nan 8.380 nan 0.000 0.471 259 H N 3.569 122.557 119.070 -0.136 0.000 2.394 259 H HA -0.140 4.416 4.556 -0.000 0.000 0.297 259 H C 1.115 176.394 175.328 -0.081 0.000 1.113 259 H CA 2.324 58.323 56.048 -0.081 0.000 1.277 259 H CB 0.183 29.915 29.762 -0.050 0.000 1.370 259 H HN 0.428 nan 8.280 nan 0.000 0.506 260 V N -0.818 119.133 119.914 0.061 0.000 3.563 260 V HA 0.151 4.271 4.120 -0.000 0.000 0.299 260 V C 1.456 177.433 176.094 -0.195 0.000 1.290 260 V CA 0.319 62.599 62.300 -0.033 0.000 1.201 260 V CB -0.506 31.234 31.823 -0.139 0.000 1.045 260 V HN 0.223 nan 8.190 nan 0.000 0.425 261 L N -0.134 120.967 121.223 -0.205 0.000 3.122 261 L HA 0.412 4.752 4.340 -0.000 0.000 0.274 261 L C 0.039 176.858 176.870 -0.085 0.000 1.222 261 L CA -0.348 54.288 54.840 -0.340 0.000 1.028 261 L CB 0.851 42.771 42.059 -0.233 0.000 1.386 261 L HN 0.250 nan 8.230 nan 0.000 0.578 262 L N 0.631 121.861 121.223 0.012 0.000 2.426 262 L HA 0.148 4.488 4.340 -0.000 0.000 0.271 262 L C 0.896 177.872 176.870 0.176 0.000 1.169 262 L CA 0.563 55.446 54.840 0.072 0.000 0.836 262 L CB -0.062 42.008 42.059 0.018 0.000 1.112 262 L HN 0.248 nan 8.230 nan 0.000 0.465 263 N N 1.063 119.837 118.700 0.123 0.000 2.710 263 N HA -0.229 4.510 4.740 -0.000 0.000 0.249 263 N C -0.557 175.002 175.510 0.083 0.000 1.059 263 N CA 0.459 53.562 53.050 0.088 0.000 0.720 263 N CB -0.870 37.641 38.487 0.040 0.000 0.983 263 N HN 0.593 nan 8.380 nan 0.000 0.544 264 H N 0.101 119.175 119.070 0.006 0.000 2.467 264 H HA 0.262 4.818 4.556 -0.000 0.000 0.331 264 H C 0.104 175.432 175.328 -0.001 0.000 1.120 264 H CA -0.913 55.141 56.048 0.010 0.000 1.270 264 H CB 1.446 31.222 29.762 0.023 0.000 1.466 264 H HN 0.058 nan 8.280 nan 0.000 0.504 265 L N 2.632 123.898 121.223 0.072 0.000 2.410 265 L HA 0.321 4.660 4.340 -0.000 0.000 0.273 265 L C -0.268 176.629 176.870 0.044 0.000 1.152 265 L CA 0.047 54.906 54.840 0.031 0.000 0.855 265 L CB 0.142 42.199 42.059 -0.003 0.000 1.129 265 L HN 0.687 nan 8.230 nan 0.000 0.463 266 A N 4.482 127.311 122.820 0.014 0.000 2.356 266 A HA 0.967 5.287 4.320 -0.000 0.000 0.323 266 A C -0.859 176.709 177.584 -0.026 0.000 1.119 266 A CA -0.080 51.959 52.037 0.002 0.000 0.790 266 A CB 1.381 20.381 19.000 0.001 0.000 1.273 266 A HN 1.178 nan 8.150 nan 0.000 0.452 267 A N 0.075 122.883 122.820 -0.021 0.000 2.475 267 A HA 0.908 5.228 4.320 -0.000 0.000 0.301 267 A C -0.412 177.162 177.584 -0.015 0.000 1.059 267 A CA 0.024 52.041 52.037 -0.032 0.000 0.710 267 A CB 1.501 20.493 19.000 -0.014 0.000 1.288 267 A HN 2.436 nan 8.150 nan 0.000 0.408 268 A N 1.547 124.358 122.820 -0.014 0.000 2.414 268 A HA 0.723 5.043 4.320 -0.000 0.000 0.306 268 A C -0.787 176.826 177.584 0.049 0.000 1.054 268 A CA -0.791 51.260 52.037 0.023 0.000 0.724 268 A CB 0.889 19.913 19.000 0.039 0.000 1.267 268 A HN 0.737 nan 8.150 nan 0.000 0.418 269 N N 1.454 120.190 118.700 0.061 0.000 2.513 269 N HA 0.414 5.153 4.740 -0.000 0.000 0.268 269 N C 0.222 175.792 175.510 0.100 0.000 1.180 269 N CA 0.618 53.716 53.050 0.079 0.000 0.948 269 N CB 1.155 39.680 38.487 0.062 0.000 1.083 269 N HN 0.811 nan 8.380 nan 0.000 0.455 270 T N -1.278 113.349 114.554 0.122 0.000 2.924 270 T HA 0.376 4.725 4.350 -0.000 0.000 0.291 270 T C -0.092 174.668 174.700 0.099 0.000 1.045 270 T CA -0.780 61.396 62.100 0.127 0.000 1.015 270 T CB 1.183 70.158 68.868 0.178 0.000 1.103 270 T HN 0.413 nan 8.240 nan 0.000 0.496 271 Q N 1.625 121.467 119.800 0.070 0.000 2.241 271 Q HA 0.416 4.756 4.340 -0.000 0.000 0.296 271 Q C 0.349 176.378 176.000 0.049 0.000 0.889 271 Q CA -0.112 55.722 55.803 0.053 0.000 1.089 271 Q CB 0.090 28.847 28.738 0.032 0.000 1.195 271 Q HN 0.581 nan 8.270 nan 0.000 0.451 272 L N -0.806 120.460 121.223 0.071 0.000 3.184 272 L HA 0.336 4.675 4.340 -0.000 0.000 0.283 272 L C 0.864 177.794 176.870 0.099 0.000 1.218 272 L CA -0.154 54.722 54.840 0.061 0.000 1.028 272 L CB 0.759 42.835 42.059 0.028 0.000 1.400 272 L HN 0.482 nan 8.230 nan 0.000 0.591 273 G N 1.661 110.547 108.800 0.142 0.000 2.225 273 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.267 273 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.267 273 G C 0.152 175.257 174.900 0.342 0.000 1.024 273 G CA 0.567 45.793 45.100 0.210 0.000 0.784 273 G HN 0.317 nan 8.290 nan 0.000 0.507 274 V N -3.084 116.994 119.914 0.272 0.000 3.046 274 V HA 0.871 4.991 4.120 -0.000 0.000 0.316 274 V C 0.662 176.758 176.094 0.005 0.000 1.104 274 V CA -1.809 60.578 62.300 0.145 0.000 1.006 274 V CB 2.060 33.963 31.823 0.132 0.000 1.058 274 V HN 0.250 nan 8.190 nan 0.000 0.440 275 L N 2.245 123.288 121.223 -0.300 0.000 2.326 275 L HA 0.759 5.099 4.340 -0.000 0.000 0.278 275 L C 0.438 177.217 176.870 -0.152 0.000 1.092 275 L CA -0.249 54.407 54.840 -0.307 0.000 0.810 275 L CB 1.470 43.236 42.059 -0.487 0.000 1.153 275 L HN 0.987 nan 8.230 nan 0.000 0.439 276 A N 5.826 128.550 122.820 -0.160 0.000 2.291 276 A HA 0.821 5.141 4.320 -0.000 0.000 0.311 276 A C -0.841 176.566 177.584 -0.294 0.000 1.224 276 A CA -0.390 51.418 52.037 -0.382 0.000 0.821 276 A CB 0.579 19.443 19.000 -0.227 0.000 1.172 276 A HN 0.625 nan 8.150 nan 0.000 0.494 277 L N 1.236 122.254 121.223 -0.341 0.000 2.393 277 L HA 0.840 5.180 4.340 -0.000 0.000 0.260 277 L C 0.019 176.770 176.870 -0.199 0.000 1.002 277 L CA -0.577 54.139 54.840 -0.208 0.000 0.818 277 L CB 2.479 44.440 42.059 -0.164 0.000 1.369 277 L HN 0.642 nan 8.230 nan 0.000 0.412 278 S N 0.516 116.145 115.700 -0.119 0.000 2.570 278 S HA 0.944 5.414 4.470 -0.000 0.000 0.270 278 S C -1.887 172.691 174.600 -0.037 0.000 1.149 278 S CA -0.106 58.041 58.200 -0.087 0.000 0.837 278 S CB 2.093 65.246 63.200 -0.079 0.000 1.124 278 S HN 0.909 nan 8.310 nan 0.000 0.465 279 A N 1.858 124.668 122.820 -0.017 0.000 2.577 279 A HA 0.688 5.008 4.320 -0.000 0.000 0.297 279 A C -0.889 176.713 177.584 0.030 0.000 1.060 279 A CA -0.616 51.429 52.037 0.015 0.000 0.697 279 A CB 1.447 20.453 19.000 0.010 0.000 1.281 279 A HN 0.627 nan 8.150 nan 0.000 0.402 280 T N 1.495 116.080 114.554 0.051 0.000 2.829 280 T HA 0.729 5.079 4.350 -0.000 0.000 0.282 280 T C -0.176 174.584 174.700 0.101 0.000 0.990 280 T CA -0.211 61.934 62.100 0.075 0.000 1.028 280 T CB 1.480 70.383 68.868 0.057 0.000 0.951 280 T HN 0.841 nan 8.240 nan 0.000 0.460 281 T N 1.700 116.334 114.554 0.133 0.000 2.900 281 T HA 0.463 4.813 4.350 -0.000 0.000 0.303 281 T C -0.873 173.929 174.700 0.169 0.000 1.142 281 T CA -0.812 61.369 62.100 0.134 0.000 1.007 281 T CB 1.413 70.330 68.868 0.082 0.000 1.156 281 T HN 0.514 nan 8.240 nan 0.000 0.490 282 R N 2.590 123.156 120.500 0.110 0.000 2.267 282 R HA 0.292 4.632 4.340 -0.000 0.000 0.319 282 R C -1.413 174.887 176.300 -0.001 0.000 1.067 282 R CA -0.368 55.682 56.100 -0.083 0.000 0.936 282 R CB 0.298 30.509 30.300 -0.149 0.000 1.006 282 R HN 0.633 nan 8.270 nan 0.000 0.452 283 Y N 6.801 127.034 120.300 -0.111 0.000 2.417 283 Y HA 0.159 4.709 4.550 -0.000 0.000 0.336 283 Y C 0.428 176.376 175.900 0.080 0.000 0.961 283 Y CA -0.035 58.052 58.100 -0.022 0.000 1.215 283 Y CB 0.036 38.514 38.460 0.030 0.000 1.120 283 Y HN 0.863 nan 8.280 nan 0.000 0.499 284 H N 2.562 121.272 119.070 -0.600 0.000 1.452 284 H HA -0.308 4.248 4.556 -0.001 0.000 0.090 284 H C 0.135 175.293 175.328 -0.282 0.000 0.942 284 H CA 1.661 57.465 56.048 -0.406 0.000 1.901 284 H CB -0.433 29.081 29.762 -0.415 0.000 2.257 284 H HN 0.553 nan 8.280 nan 0.000 0.961 285 R N 2.922 123.379 120.500 -0.071 0.000 2.997 285 R HA 0.371 4.711 4.340 -0.000 0.000 0.358 285 R C -0.159 176.011 176.300 -0.217 0.000 1.191 285 R CA -0.013 55.990 56.100 -0.161 0.000 1.113 285 R CB 0.810 31.066 30.300 -0.073 0.000 1.433 285 R HN 0.321 nan 8.270 nan 0.000 0.584 286 K N 0.204 120.429 120.400 -0.293 0.000 2.536 286 K HA 0.401 4.720 4.320 -0.000 0.000 0.269 286 K C -1.379 174.984 176.600 -0.395 0.000 0.965 286 K CA -0.780 55.350 56.287 -0.263 0.000 0.860 286 K CB 2.162 34.650 32.500 -0.019 0.000 1.423 286 K HN -0.080 nan 8.250 nan 0.000 0.438 287 Y N 0.121 120.467 120.300 0.077 0.000 2.341 287 Y HA 0.390 4.940 4.550 -0.001 0.000 0.337 287 Y C -0.164 175.770 175.900 0.058 0.000 1.014 287 Y CA -1.060 57.078 58.100 0.064 0.000 1.111 287 Y CB 1.559 40.042 38.460 0.039 0.000 1.194 287 Y HN 0.062 nan 8.280 nan 0.000 0.462 288 V N 2.878 122.896 119.914 0.174 0.000 2.334 288 V HA 0.284 4.404 4.120 -0.000 0.000 0.281 288 V C -0.192 175.959 176.094 0.094 0.000 1.016 288 V CA -0.797 61.563 62.300 0.101 0.000 0.832 288 V CB 1.194 33.045 31.823 0.047 0.000 0.999 288 V HN 0.824 nan 8.190 nan 0.000 0.439 289 T N 3.612 118.212 114.554 0.076 0.000 2.794 289 T HA 0.245 4.594 4.350 -0.000 0.000 0.304 289 T C 0.453 175.167 174.700 0.024 0.000 0.973 289 T CA 0.089 62.217 62.100 0.047 0.000 0.972 289 T CB 0.563 69.454 68.868 0.038 0.000 0.952 289 T HN 0.855 nan 8.240 nan 0.000 0.509 290 T N 1.983 116.541 114.554 0.007 0.000 2.817 290 T HA 0.610 4.960 4.350 -0.000 0.000 0.293 290 T C -0.117 174.554 174.700 -0.048 0.000 0.964 290 T CA -0.809 61.284 62.100 -0.013 0.000 1.085 290 T CB 0.489 69.346 68.868 -0.017 0.000 0.921 290 T HN 0.547 nan 8.240 nan 0.000 0.502 291 A N 6.468 129.252 122.820 -0.060 0.000 2.293 291 A HA 0.628 4.947 4.320 -0.000 0.000 0.312 291 A C -0.149 177.296 177.584 -0.232 0.000 1.309 291 A CA -0.834 51.103 52.037 -0.168 0.000 0.839 291 A CB 0.523 19.453 19.000 -0.117 0.000 1.155 291 A HN 0.977 nan 8.150 nan 0.000 0.501 292 M N 2.627 122.039 119.600 -0.313 0.000 2.318 292 M HA 0.662 5.142 4.480 -0.000 0.000 0.347 292 M C -1.723 174.266 176.300 -0.517 0.000 1.175 292 M CA -0.362 54.786 55.300 -0.252 0.000 1.075 292 M CB 0.659 33.172 32.600 -0.146 0.000 1.614 292 M HN 0.581 nan 8.290 nan 0.000 0.456 293 F N 3.912 123.839 119.950 -0.039 0.000 2.444 293 F HA 0.548 5.074 4.527 -0.001 0.000 0.342 293 F C -0.175 175.588 175.800 -0.061 0.000 1.121 293 F CA -0.522 57.448 58.000 -0.049 0.000 0.997 293 F CB 1.393 40.375 39.000 -0.030 0.000 1.130 293 F HN 0.422 nan 8.300 nan 0.000 0.454 294 K N 2.733 123.151 120.400 0.031 0.000 2.498 294 K HA 0.367 4.687 4.320 -0.000 0.000 0.254 294 K C -1.001 175.536 176.600 -0.104 0.000 0.933 294 K CA -0.820 55.438 56.287 -0.048 0.000 0.806 294 K CB 1.390 33.825 32.500 -0.109 0.000 1.301 294 K HN 0.558 nan 8.250 nan 0.000 0.432 295 N N 2.332 121.000 118.700 -0.054 0.000 2.444 295 N HA 0.140 4.880 4.740 -0.000 0.000 0.255 295 N C -0.141 175.312 175.510 -0.095 0.000 1.255 295 N CA 0.311 53.347 53.050 -0.023 0.000 0.933 295 N CB 0.317 38.834 38.487 0.050 0.000 1.143 295 N HN 0.276 nan 8.380 nan 0.000 0.453 296 F N 0.455 120.417 119.950 0.020 0.000 2.213 296 F HA 0.165 4.692 4.527 -0.000 0.000 0.297 296 F C 0.885 176.690 175.800 0.009 0.000 1.094 296 F CA 0.207 58.215 58.000 0.013 0.000 1.121 296 F CB 0.351 39.358 39.000 0.012 0.000 1.622 296 F HN 0.534 nan 8.300 nan 0.000 0.521 297 D N 0.000 120.565 120.400 0.275 0.000 6.856 297 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 297 D CA 0.000 54.079 54.000 0.131 0.000 0.868 297 D CB 0.000 40.851 40.800 0.085 0.000 0.688 297 D HN 0.000 nan 8.370 nan 0.000 0.683