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 2ooy_1_B 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 0.000 176.417 176.600 -0.304 0.000 1.382 206 E CA 0.000 56.239 56.400 -0.268 0.000 0.976 206 E CB 0.000 29.578 29.700 -0.203 0.000 0.812 207 Q N -0.516 118.976 119.800 -0.513 0.000 2.913 207 Q HA 0.487 4.828 4.340 0.001 0.000 0.208 207 Q C -2.170 173.660 176.000 -0.284 0.000 0.848 207 Q CA -0.269 55.352 55.803 -0.303 0.000 1.227 207 Q CB 0.493 29.142 28.738 -0.148 0.000 1.647 207 Q HN 0.490 nan 8.270 nan 0.000 0.591 208 Y N 1.763 122.067 120.300 0.008 0.000 2.420 208 Y HA 0.870 5.423 4.550 0.004 0.000 0.334 208 Y C 0.861 176.766 175.900 0.009 0.000 1.094 208 Y CA 0.152 58.257 58.100 0.008 0.000 1.126 208 Y CB 2.434 40.897 38.460 0.005 0.000 1.217 208 Y HN 0.764 nan 8.280 nan 0.000 0.462 209 S N -0.332 115.484 115.700 0.194 0.000 3.793 209 S HA -0.195 4.275 4.470 0.001 0.000 0.568 209 S C 1.019 175.662 174.600 0.071 0.000 1.010 209 S CA 0.059 58.339 58.200 0.134 0.000 1.353 209 S CB -1.335 61.935 63.200 0.116 0.000 0.874 209 S HN 0.816 nan 8.310 nan 0.000 0.676 210 T N 2.136 116.719 114.554 0.047 0.000 2.693 210 T HA -0.219 4.132 4.350 0.001 0.000 0.263 210 T C 0.532 175.243 174.700 0.019 0.000 1.046 210 T CA 2.576 64.692 62.100 0.025 0.000 1.160 210 T CB -0.850 68.027 68.868 0.016 0.000 0.853 210 T HN 0.630 nan 8.240 nan 0.000 0.462 211 E N 0.367 120.580 120.200 0.022 0.000 2.343 211 E HA 0.457 4.808 4.350 0.001 0.000 0.269 211 E C -0.478 176.127 176.600 0.008 0.000 1.047 211 E CA -0.444 55.965 56.400 0.013 0.000 0.874 211 E CB 0.651 30.361 29.700 0.017 0.000 1.033 211 E HN 0.342 nan 8.360 nan 0.000 0.409 212 I N 3.356 123.920 120.570 -0.009 0.000 2.618 212 I HA 0.054 4.225 4.170 0.001 0.000 0.284 212 I C -1.793 174.295 176.117 -0.048 0.000 1.146 212 I CA -1.614 59.665 61.300 -0.035 0.000 1.425 212 I CB 0.040 38.011 38.000 -0.049 0.000 1.383 212 I HN 0.404 nan 8.210 nan 0.000 0.562 213 P HA -0.077 nan 4.420 nan 0.000 0.266 213 P C 0.254 177.507 177.300 -0.079 0.000 1.186 213 P CA 0.067 63.124 63.100 -0.071 0.000 0.767 213 P CB 0.639 32.196 31.700 -0.239 0.000 0.820 214 A N 3.311 126.182 122.820 0.086 0.000 1.877 214 A HA -0.070 4.251 4.320 0.001 0.000 0.216 214 A C 1.016 178.676 177.584 0.126 0.000 1.186 214 A CA 1.273 53.372 52.037 0.104 0.000 0.620 214 A CB -1.328 17.756 19.000 0.141 0.000 0.822 214 A HN 0.634 nan 8.150 nan 0.000 0.443 215 F N -2.852 117.101 119.950 0.006 0.000 2.266 215 F HA 0.469 4.997 4.527 0.002 0.000 0.287 215 F C 1.067 176.871 175.800 0.006 0.000 1.255 215 F CA -0.622 57.381 58.000 0.005 0.000 1.201 215 F CB -0.357 38.645 39.000 0.005 0.000 1.450 215 F HN 0.152 nan 8.300 nan 0.000 0.510 216 L N -2.473 118.539 121.223 -0.351 0.000 3.271 216 L HA -0.350 3.990 4.340 0.001 0.000 0.385 216 L C 1.639 178.401 176.870 -0.180 0.000 0.696 216 L CA 1.865 56.470 54.840 -0.392 0.000 3.118 216 L CB -1.898 39.755 42.059 -0.677 0.000 0.639 216 L HN 0.945 nan 8.230 nan 0.000 0.752 217 T N -1.360 113.105 114.554 -0.148 0.000 3.009 217 T HA -0.072 4.279 4.350 0.001 0.000 0.258 217 T C 1.633 176.317 174.700 -0.027 0.000 1.063 217 T CA 1.337 63.393 62.100 -0.074 0.000 1.139 217 T CB 0.215 69.044 68.868 -0.064 0.000 0.890 217 T HN 0.546 nan 8.240 nan 0.000 0.471 218 S N 2.395 118.095 115.700 -0.000 0.000 2.368 218 S HA -0.203 4.267 4.470 0.001 0.000 0.226 218 S C 0.522 175.129 174.600 0.013 0.000 1.044 218 S CA 2.178 60.391 58.200 0.022 0.000 1.062 218 S CB -0.475 62.758 63.200 0.054 0.000 0.931 218 S HN 0.871 nan 8.310 nan 0.000 0.440 219 N N -3.117 115.590 118.700 0.010 0.000 5.359 219 N HA -0.050 4.691 4.740 0.001 0.000 0.128 219 N C -0.736 174.789 175.510 0.025 0.000 2.020 219 N CA 0.652 53.708 53.050 0.010 0.000 2.539 219 N CB -0.681 37.812 38.487 0.010 0.000 0.574 219 N HN 0.084 nan 8.380 nan 0.000 0.780 220 T N 1.453 116.021 114.554 0.023 0.000 4.143 220 T HA 0.196 4.547 4.350 0.001 0.000 0.306 220 T C -0.005 174.715 174.700 0.033 0.000 0.925 220 T CA -0.139 61.985 62.100 0.040 0.000 1.014 220 T CB -0.321 68.578 68.868 0.052 0.000 1.115 220 T HN 0.456 nan 8.240 nan 0.000 0.464 221 L N 1.232 122.469 121.223 0.023 0.000 2.217 221 L HA 0.351 4.691 4.340 0.001 0.000 0.211 221 L C 1.564 178.449 176.870 0.024 0.000 1.107 221 L CA 1.394 56.247 54.840 0.020 0.000 0.783 221 L CB -0.359 41.708 42.059 0.014 0.000 0.919 221 L HN 0.320 nan 8.230 nan 0.000 0.442 222 Q N 1.502 121.318 119.800 0.027 0.000 2.574 222 Q HA 0.052 4.392 4.340 0.001 0.000 0.236 222 Q C 1.298 177.314 176.000 0.027 0.000 1.343 222 Q CA 1.011 56.829 55.803 0.026 0.000 0.870 222 Q CB -1.135 27.620 28.738 0.028 0.000 1.655 222 Q HN 0.530 nan 8.270 nan 0.000 0.544 223 E N 0.974 121.187 120.200 0.022 0.000 3.428 223 E HA -0.405 3.946 4.350 0.001 0.000 0.443 223 E C 1.162 177.778 176.600 0.027 0.000 1.604 223 E CA 2.545 58.956 56.400 0.020 0.000 1.328 223 E CB -1.548 nan 29.700 nan 0.000 1.408 223 E HN 0.694 nan 8.360 nan 0.000 0.437 224 L N -2.780 118.457 121.223 0.023 0.000 5.121 224 L HA -0.286 4.055 4.340 0.001 0.000 0.402 224 L C 1.262 178.145 176.870 0.021 0.000 0.826 224 L CA 1.732 56.587 54.840 0.025 0.000 2.021 224 L CB -1.576 40.513 42.059 0.051 0.000 1.272 224 L HN 0.891 nan 8.230 nan 0.000 0.617 225 K N 1.542 121.956 120.400 0.024 0.000 4.082 225 K HA -0.152 4.169 4.320 0.001 0.000 0.273 225 K C 0.274 176.889 176.600 0.024 0.000 0.774 225 K CA 0.582 56.882 56.287 0.022 0.000 0.637 225 K CB -0.711 31.798 32.500 0.015 0.000 1.857 225 K HN 0.306 nan 8.250 nan 0.000 0.421 226 L N 1.470 122.716 121.223 0.040 0.000 2.473 226 L HA 0.142 4.483 4.340 0.001 0.000 0.265 226 L C -0.951 175.943 176.870 0.039 0.000 1.243 226 L CA -1.512 53.355 54.840 0.046 0.000 0.822 226 L CB -0.388 41.725 42.059 0.091 0.000 1.101 226 L HN 0.340 nan 8.230 nan 0.000 0.507 227 P HA 0.050 nan 4.420 nan 0.000 0.265 227 P C -0.875 176.444 177.300 0.032 0.000 1.187 227 P CA 0.122 63.240 63.100 0.030 0.000 0.766 227 P CB 0.540 32.259 31.700 0.032 0.000 0.820 228 K N 3.119 123.533 120.400 0.024 0.000 2.154 228 K HA 0.337 4.658 4.320 0.001 0.000 0.264 228 K C -1.589 175.025 176.600 0.022 0.000 1.008 228 K CA -1.335 54.965 56.287 0.022 0.000 0.937 228 K CB -0.164 32.346 32.500 0.016 0.000 1.002 228 K HN 0.476 nan 8.250 nan 0.000 0.469 229 P HA 0.229 nan 4.420 nan 0.000 0.274 229 P C -2.502 174.808 177.300 0.016 0.000 1.246 229 P CA -1.108 62.004 63.100 0.021 0.000 0.795 229 P CB -0.357 31.354 31.700 0.020 0.000 1.006 230 P HA 0.032 nan 4.420 nan 0.000 0.270 230 P C 0.007 177.311 177.300 0.007 0.000 1.221 230 P CA 0.079 63.187 63.100 0.014 0.000 0.788 230 P CB 0.024 31.736 31.700 0.019 0.000 0.904 231 S N 0.884 116.586 115.700 0.003 0.000 2.632 231 S HA 0.255 4.725 4.470 0.001 0.000 0.267 231 S C 0.113 174.702 174.600 -0.019 0.000 1.276 231 S CA -1.013 57.183 58.200 -0.006 0.000 0.998 231 S CB 0.399 63.596 63.200 -0.005 0.000 0.953 231 S HN 0.424 nan 8.310 nan 0.000 0.547 232 L N 3.112 124.316 121.223 -0.031 0.000 2.500 232 L HA 0.269 4.610 4.340 0.001 0.000 0.272 232 L C -1.985 174.830 176.870 -0.092 0.000 1.149 232 L CA -1.273 53.530 54.840 -0.061 0.000 0.897 232 L CB 0.123 42.148 42.059 -0.057 0.000 1.178 232 L HN 0.604 nan 8.230 nan 0.000 0.473 233 P HA 0.305 nan 4.420 nan 0.000 0.279 233 P C -2.370 174.747 177.300 -0.304 0.000 1.239 233 P CA -1.664 61.320 63.100 -0.193 0.000 0.789 233 P CB 0.390 31.972 31.700 -0.195 0.000 0.933 234 P HA -0.209 nan 4.420 nan 0.000 0.217 234 P C 1.232 178.483 177.300 -0.083 0.000 1.148 234 P CA 1.738 64.793 63.100 -0.074 0.000 0.834 234 P CB -0.442 31.266 31.700 0.013 0.000 0.783 235 H N -1.988 117.057 119.070 -0.042 0.000 2.428 235 H HA 0.053 4.609 4.556 0.001 0.000 0.296 235 H C 1.406 176.691 175.328 -0.071 0.000 1.062 235 H CA 0.459 56.474 56.048 -0.056 0.000 1.350 235 H CB -1.345 28.381 29.762 -0.059 0.000 1.403 235 H HN 0.072 nan 8.280 nan 0.000 0.533 236 L N 1.089 122.042 121.223 -0.450 0.000 2.713 236 L HA 0.051 4.391 4.340 0.001 0.000 0.245 236 L C 1.339 178.115 176.870 -0.156 0.000 1.169 236 L CA 0.453 55.125 54.840 -0.280 0.000 0.962 236 L CB -0.116 41.748 42.059 -0.324 0.000 1.161 236 L HN 0.476 nan 8.230 nan 0.000 0.427 237 E N 1.452 121.584 120.200 -0.114 0.000 2.498 237 E HA 0.060 4.411 4.350 0.001 0.000 0.203 237 E C -0.154 176.418 176.600 -0.047 0.000 1.013 237 E CA -0.051 56.305 56.400 -0.074 0.000 0.927 237 E CB 0.548 30.210 29.700 -0.063 0.000 1.012 237 E HN 0.265 nan 8.360 nan 0.000 0.482 238 K N -0.632 119.741 120.400 -0.045 0.000 2.592 238 K HA 0.282 4.603 4.320 0.001 0.000 0.259 238 K C -1.437 175.147 176.600 -0.028 0.000 0.937 238 K CA -0.764 55.505 56.287 -0.030 0.000 0.874 238 K CB 0.401 32.887 32.500 -0.024 0.000 1.339 238 K HN -0.072 nan 8.250 nan 0.000 0.425 239 C N 2.968 122.256 119.300 -0.021 0.000 2.358 239 C HA 0.398 4.859 4.460 0.001 0.000 0.342 239 C C 2.395 177.377 174.990 -0.013 0.000 1.234 239 C CA -0.871 58.137 59.018 -0.016 0.000 1.969 239 C CB -0.283 27.450 27.740 -0.012 0.000 2.346 239 C HN 1.023 nan 8.230 nan 0.000 0.525 240 I N 0.655 121.217 120.570 -0.013 0.000 2.315 240 I HA -0.126 4.044 4.170 0.001 0.000 0.248 240 I C 2.017 178.132 176.117 -0.003 0.000 1.117 240 I CA 1.487 62.780 61.300 -0.012 0.000 1.404 240 I CB -0.501 37.487 38.000 -0.020 0.000 1.071 240 I HN 0.682 nan 8.210 nan 0.000 0.419 241 L N 1.558 122.782 121.223 0.001 0.000 2.283 241 L HA -0.225 4.116 4.340 0.001 0.000 0.217 241 L C 1.052 177.927 176.870 0.009 0.000 1.104 241 L CA 1.117 55.961 54.840 0.007 0.000 0.772 241 L CB -0.887 41.173 42.059 0.002 0.000 0.899 241 L HN 0.432 nan 8.230 nan 0.000 0.439 242 N N 0.445 119.147 118.700 0.003 0.000 2.715 242 N HA 0.016 4.757 4.740 0.001 0.000 0.254 242 N C 0.196 175.709 175.510 0.004 0.000 1.306 242 N CA 0.447 53.499 53.050 0.004 0.000 0.956 242 N CB 0.112 38.598 38.487 -0.002 0.000 1.296 242 N HN 0.272 nan 8.380 nan 0.000 0.512 243 S N -0.935 114.770 115.700 0.008 0.000 4.113 243 S HA -0.154 4.317 4.470 0.001 0.000 0.639 243 S C -0.388 174.216 174.600 0.007 0.000 1.357 243 S CA -0.429 57.777 58.200 0.010 0.000 1.548 243 S CB -0.731 62.474 63.200 0.009 0.000 0.328 243 S HN 0.491 nan 8.310 nan 0.000 1.756 244 N N -0.047 118.657 118.700 0.008 0.000 3.464 244 N HA 0.810 5.551 4.740 0.001 0.000 0.335 244 N C -0.791 174.723 175.510 0.006 0.000 1.489 244 N CA 0.860 53.916 53.050 0.009 0.000 0.652 244 N CB 1.554 40.048 38.487 0.011 0.000 2.334 244 N HN 1.154 nan 8.380 nan 0.000 0.560 245 T N -1.543 113.015 114.554 0.007 0.000 3.163 245 T HA 0.480 4.831 4.350 0.001 0.000 0.378 245 T C -0.616 174.088 174.700 0.006 0.000 1.794 245 T CA 0.091 62.194 62.100 0.006 0.000 1.055 245 T CB -0.572 68.299 68.868 0.005 0.000 1.792 245 T HN 0.575 nan 8.240 nan 0.000 0.504 246 A N 3.329 126.152 122.820 0.005 0.000 2.889 246 A HA 0.571 4.892 4.320 0.001 0.000 0.200 246 A C 2.027 179.615 177.584 0.005 0.000 1.799 246 A CA 1.308 53.348 52.037 0.005 0.000 0.670 246 A CB -1.500 17.502 19.000 0.004 0.000 1.241 246 A HN 2.481 nan 8.150 nan 0.000 0.479 247 Y N -0.472 119.831 120.300 0.005 0.000 2.968 247 Y HA 0.110 4.661 4.550 0.001 0.000 0.227 247 Y C 2.015 177.918 175.900 0.006 0.000 0.981 247 Y CA 1.656 59.759 58.100 0.005 0.000 0.856 247 Y CB -2.860 35.603 38.460 0.005 0.000 1.013 247 Y HN 1.954 nan 8.280 nan 0.000 0.486 248 K N 0.156 120.559 120.400 0.005 0.000 2.048 248 K HA -0.391 3.930 4.320 0.001 0.000 0.127 248 K C 1.773 178.378 176.600 0.008 0.000 0.879 248 K CA 3.782 60.072 56.287 0.006 0.000 0.565 248 K CB -1.765 30.738 32.500 0.005 0.000 0.585 248 K HN 2.150 nan 8.250 nan 0.000 0.923 249 E N 1.923 122.128 120.200 0.008 0.000 2.285 249 E HA 0.025 4.376 4.350 0.001 0.000 0.194 249 E C -0.015 176.590 176.600 0.007 0.000 0.997 249 E CA 1.448 57.852 56.400 0.007 0.000 0.845 249 E CB 0.296 30.000 29.700 0.007 0.000 0.782 249 E HN 0.669 nan 8.360 nan 0.000 0.491 250 D N 1.693 122.099 120.400 0.010 0.000 2.392 250 D HA 0.004 4.644 4.640 0.001 0.000 0.228 250 D C 0.255 176.562 176.300 0.012 0.000 1.074 250 D CA -0.129 53.878 54.000 0.011 0.000 0.838 250 D CB 1.386 42.195 40.800 0.014 0.000 1.067 250 D HN 0.409 nan 8.370 nan 0.000 0.511 251 Q N 0.858 120.665 119.800 0.012 0.000 2.561 251 Q HA -0.127 4.214 4.340 0.001 0.000 0.217 251 Q C 1.214 177.225 176.000 0.018 0.000 0.980 251 Q CA 0.997 56.808 55.803 0.014 0.000 0.927 251 Q CB 0.044 28.790 28.738 0.013 0.000 0.980 251 Q HN 0.276 nan 8.270 nan 0.000 0.525 252 S N -0.285 115.427 115.700 0.018 0.000 2.501 252 S HA 0.041 4.512 4.470 0.001 0.000 0.220 252 S C 0.816 175.431 174.600 0.025 0.000 0.997 252 S CA 0.002 58.216 58.200 0.023 0.000 0.919 252 S CB 0.036 63.247 63.200 0.019 0.000 0.778 252 S HN 0.401 nan 8.310 nan 0.000 0.523 253 V N 2.493 122.421 119.914 0.023 0.000 2.655 253 V HA 0.464 4.585 4.120 0.001 0.000 0.300 253 V C -0.559 175.549 176.094 0.023 0.000 1.044 253 V CA -0.290 62.026 62.300 0.026 0.000 1.095 253 V CB 0.500 32.337 31.823 0.024 0.000 0.952 253 V HN 0.505 nan 8.190 nan 0.000 0.485 254 L N 7.003 128.241 121.223 0.025 0.000 2.341 254 L HA 0.623 4.963 4.340 0.001 0.000 0.267 254 L C -1.936 174.938 176.870 0.006 0.000 1.009 254 L CA -2.079 52.770 54.840 0.015 0.000 0.819 254 L CB 2.321 44.392 42.059 0.019 0.000 1.323 254 L HN 0.568 nan 8.230 nan 0.000 0.425 255 P HA -0.052 nan 4.420 nan 0.000 0.270 255 P C -0.911 176.358 177.300 -0.053 0.000 1.221 255 P CA -0.139 62.945 63.100 -0.027 0.000 0.788 255 P CB 0.324 32.003 31.700 -0.034 0.000 0.904 256 N N 1.873 120.528 118.700 -0.075 0.000 2.438 256 N HA 0.080 4.821 4.740 0.001 0.000 0.267 256 N C -1.804 173.568 175.510 -0.230 0.000 1.222 256 N CA -0.791 52.167 53.050 -0.154 0.000 0.930 256 N CB -0.168 38.245 38.487 -0.125 0.000 1.083 256 N HN 0.308 nan 8.380 nan 0.000 0.476 257 P HA 0.098 nan 4.420 nan 0.000 0.275 257 P C -0.992 176.149 177.300 -0.266 0.000 1.270 257 P CA -0.261 62.688 63.100 -0.251 0.000 0.791 257 P CB 0.640 32.204 31.700 -0.227 0.000 1.089 258 N N -0.654 117.955 118.700 -0.151 0.000 2.446 258 N HA 0.109 4.850 4.740 0.001 0.000 0.265 258 N C 1.192 176.716 175.510 0.022 0.000 0.975 258 N CA -0.269 52.695 53.050 -0.143 0.000 0.928 258 N CB 0.045 38.425 38.487 -0.178 0.000 1.160 258 N HN 0.479 nan 8.380 nan 0.000 0.495 259 H N 0.356 119.398 119.070 -0.048 0.000 1.835 259 H HA -0.314 4.242 4.556 0.001 0.000 0.171 259 H C 1.466 176.813 175.328 0.031 0.000 1.199 259 H CA 2.107 58.174 56.048 0.032 0.000 1.661 259 H CB -0.264 29.518 29.762 0.033 0.000 1.993 259 H HN 0.317 nan 8.280 nan 0.000 0.831 260 V N 0.758 120.735 119.914 0.105 0.000 2.490 260 V HA -0.185 3.935 4.120 0.001 0.000 0.250 260 V C 2.155 178.291 176.094 0.069 0.000 1.061 260 V CA 1.865 64.187 62.300 0.037 0.000 1.064 260 V CB -0.459 31.289 31.823 -0.124 0.000 0.670 260 V HN 0.286 nan 8.190 nan 0.000 0.461 261 L N -0.375 120.876 121.223 0.046 0.000 2.685 261 L HA 0.174 4.515 4.340 0.001 0.000 0.233 261 L C 1.705 178.653 176.870 0.130 0.000 1.173 261 L CA -0.375 54.467 54.840 0.003 0.000 0.961 261 L CB -0.202 41.840 42.059 -0.029 0.000 1.217 261 L HN 0.220 nan 8.230 nan 0.000 0.478 262 L N 0.753 122.084 121.223 0.180 0.000 2.018 262 L HA -0.252 4.089 4.340 0.001 0.000 0.246 262 L C 1.282 178.300 176.870 0.246 0.000 1.073 262 L CA 1.657 56.619 54.840 0.203 0.000 0.893 262 L CB -0.619 41.557 42.059 0.195 0.000 0.926 262 L HN 0.338 nan 8.230 nan 0.000 0.426 263 N N -0.610 118.211 118.700 0.201 0.000 3.210 263 N HA -0.009 4.732 4.740 0.001 0.000 0.314 263 N C -0.479 175.062 175.510 0.051 0.000 1.291 263 N CA -0.119 53.001 53.050 0.117 0.000 1.202 263 N CB -0.251 38.267 38.487 0.052 0.000 1.475 263 N HN 0.354 nan 8.380 nan 0.000 0.554 264 H N 0.002 119.096 119.070 0.039 0.000 2.570 264 H HA 0.230 4.787 4.556 0.002 0.000 0.342 264 H C -0.382 174.953 175.328 0.013 0.000 1.245 264 H CA -0.848 55.217 56.048 0.028 0.000 1.318 264 H CB 1.748 31.529 29.762 0.032 0.000 1.694 264 H HN 0.105 nan 8.280 nan 0.000 0.592 265 L N 0.977 122.281 121.223 0.135 0.000 2.307 265 L HA 0.568 4.909 4.340 0.001 0.000 0.282 265 L C -0.713 176.192 176.870 0.059 0.000 1.051 265 L CA -0.364 54.510 54.840 0.057 0.000 0.804 265 L CB 0.680 42.754 42.059 0.025 0.000 1.197 265 L HN 0.684 nan 8.230 nan 0.000 0.431 266 A N 3.991 126.822 122.820 0.018 0.000 2.414 266 A HA 0.994 5.315 4.320 0.001 0.000 0.306 266 A C -1.089 176.474 177.584 -0.035 0.000 1.054 266 A CA -0.048 51.988 52.037 -0.002 0.000 0.724 266 A CB 1.481 20.479 19.000 -0.004 0.000 1.267 266 A HN 1.321 nan 8.150 nan 0.000 0.418 267 A N 0.280 123.080 122.820 -0.033 0.000 2.515 267 A HA 1.025 5.345 4.320 0.001 0.000 0.296 267 A C -0.418 177.145 177.584 -0.037 0.000 1.094 267 A CA -0.111 51.897 52.037 -0.048 0.000 0.718 267 A CB 1.614 20.597 19.000 -0.027 0.000 1.307 267 A HN 2.625 nan 8.150 nan 0.000 0.408 268 A N 1.226 124.022 122.820 -0.040 0.000 2.547 268 A HA 0.688 5.009 4.320 0.001 0.000 0.297 268 A C -1.281 176.313 177.584 0.017 0.000 1.056 268 A CA -0.836 51.197 52.037 -0.006 0.000 0.688 268 A CB 1.051 20.049 19.000 -0.003 0.000 1.282 268 A HN 1.004 nan 8.150 nan 0.000 0.400 269 N N 0.862 119.588 118.700 0.044 0.000 2.508 269 N HA 0.568 5.309 4.740 0.001 0.000 0.285 269 N C 0.461 176.024 175.510 0.088 0.000 1.144 269 N CA 0.046 53.138 53.050 0.070 0.000 0.978 269 N CB 1.044 39.571 38.487 0.067 0.000 1.180 269 N HN 0.663 nan 8.380 nan 0.000 0.484 270 T N -4.703 109.916 114.554 0.108 0.000 3.087 270 T HA 0.109 4.459 4.350 0.001 0.000 0.283 270 T C -0.059 174.698 174.700 0.095 0.000 0.956 270 T CA -0.265 61.909 62.100 0.123 0.000 0.894 270 T CB 0.082 69.059 68.868 0.182 0.000 1.160 270 T HN 0.230 nan 8.240 nan 0.000 0.532 271 Q N -0.041 119.811 119.800 0.086 0.000 2.284 271 Q HA -0.141 4.200 4.340 0.001 0.000 0.205 271 Q C 0.548 176.588 176.000 0.066 0.000 0.682 271 Q CA 1.316 57.157 55.803 0.064 0.000 1.401 271 Q CB -2.487 26.278 28.738 0.045 0.000 1.643 271 Q HN 0.691 nan 8.270 nan 0.000 0.717 272 L N -1.959 119.317 121.223 0.089 0.000 3.267 272 L HA 0.425 4.766 4.340 0.001 0.000 0.289 272 L C 1.173 178.114 176.870 0.118 0.000 1.260 272 L CA 0.191 55.078 54.840 0.079 0.000 1.034 272 L CB 0.599 42.688 42.059 0.050 0.000 1.413 272 L HN 0.362 nan 8.230 nan 0.000 0.594 273 G N 1.223 110.127 108.800 0.172 0.000 2.203 273 G HA2 -0.261 3.700 3.960 0.001 0.000 0.263 273 G HA3 -0.261 3.700 3.960 0.001 0.000 0.263 273 G C 0.160 175.271 174.900 0.351 0.000 1.012 273 G CA 0.641 45.909 45.100 0.279 0.000 0.749 273 G HN 0.372 nan 8.290 nan 0.000 0.512 274 V N -3.408 116.620 119.914 0.191 0.000 3.126 274 V HA 0.890 5.010 4.120 0.001 0.000 0.314 274 V C 0.453 176.430 176.094 -0.194 0.000 1.138 274 V CA -1.784 60.489 62.300 -0.045 0.000 1.034 274 V CB 2.117 33.963 31.823 0.039 0.000 1.075 274 V HN 0.256 nan 8.190 nan 0.000 0.442 275 L N 1.890 122.891 121.223 -0.370 0.000 2.325 275 L HA 0.809 5.150 4.340 0.001 0.000 0.279 275 L C 0.355 177.104 176.870 -0.201 0.000 1.054 275 L CA -0.446 54.197 54.840 -0.328 0.000 0.804 275 L CB 1.703 43.506 42.059 -0.427 0.000 1.200 275 L HN 0.991 nan 8.230 nan 0.000 0.436 276 A N 5.649 128.349 122.820 -0.200 0.000 2.328 276 A HA 0.708 5.028 4.320 0.001 0.000 0.318 276 A C -0.736 176.676 177.584 -0.286 0.000 1.347 276 A CA -0.408 51.411 52.037 -0.363 0.000 0.842 276 A CB 0.170 19.000 19.000 -0.283 0.000 1.148 276 A HN 0.598 nan 8.150 nan 0.000 0.499 277 L N 1.867 122.912 121.223 -0.296 0.000 2.322 277 L HA 0.874 5.215 4.340 0.001 0.000 0.269 277 L C 0.445 177.201 176.870 -0.190 0.000 1.012 277 L CA -0.562 54.166 54.840 -0.187 0.000 0.815 277 L CB 2.260 44.239 42.059 -0.134 0.000 1.295 277 L HN 0.791 nan 8.230 nan 0.000 0.438 278 S N 0.524 116.156 115.700 -0.113 0.000 2.578 278 S HA 0.921 5.392 4.470 0.001 0.000 0.272 278 S C -1.353 173.231 174.600 -0.026 0.000 1.145 278 S CA -0.324 57.827 58.200 -0.081 0.000 0.835 278 S CB 2.001 65.147 63.200 -0.090 0.000 1.104 278 S HN 1.061 nan 8.310 nan 0.000 0.458 279 A N 0.908 123.727 122.820 -0.002 0.000 2.606 279 A HA 0.858 5.179 4.320 0.001 0.000 0.293 279 A C -0.633 176.984 177.584 0.054 0.000 1.082 279 A CA -0.773 51.285 52.037 0.035 0.000 0.685 279 A CB 1.439 20.462 19.000 0.038 0.000 1.284 279 A HN 0.962 nan 8.150 nan 0.000 0.408 280 T N 1.935 116.540 114.554 0.085 0.000 2.824 280 T HA 0.737 5.088 4.350 0.001 0.000 0.280 280 T C -0.216 174.574 174.700 0.149 0.000 0.995 280 T CA -0.069 62.101 62.100 0.116 0.000 1.009 280 T CB 1.235 70.173 68.868 0.117 0.000 0.955 280 T HN 0.854 nan 8.240 nan 0.000 0.452 281 T N 1.177 115.831 114.554 0.167 0.000 2.883 281 T HA 0.590 4.941 4.350 0.001 0.000 0.296 281 T C -0.354 174.449 174.700 0.171 0.000 1.117 281 T CA -1.249 60.948 62.100 0.162 0.000 1.006 281 T CB 1.572 70.504 68.868 0.107 0.000 1.191 281 T HN 0.691 nan 8.240 nan 0.000 0.508 282 R N 0.222 120.757 120.500 0.058 0.000 2.500 282 R HA 0.561 4.902 4.340 0.001 0.000 0.275 282 R C -1.560 174.744 176.300 0.008 0.000 1.051 282 R CA -0.685 55.311 56.100 -0.172 0.000 1.088 282 R CB 0.616 30.733 30.300 -0.305 0.000 1.063 282 R HN 0.792 nan 8.270 nan 0.000 0.511 283 Y N 3.852 124.072 120.300 -0.132 0.000 2.331 283 Y HA 0.234 4.784 4.550 0.000 0.000 0.326 283 Y C 0.178 176.127 175.900 0.080 0.000 1.020 283 Y CA -0.362 57.748 58.100 0.017 0.000 1.136 283 Y CB 0.696 39.175 38.460 0.032 0.000 1.157 283 Y HN 0.997 nan 8.280 nan 0.000 0.444 284 H N 2.807 121.591 119.070 -0.477 0.000 1.452 284 H HA -0.327 4.229 4.556 0.000 0.000 0.090 284 H C 0.310 175.501 175.328 -0.228 0.000 0.988 284 H CA 1.956 57.802 56.048 -0.337 0.000 1.901 284 H CB -0.316 29.245 29.762 -0.335 0.000 2.257 284 H HN 0.766 nan 8.280 nan 0.000 0.961 285 R N 2.237 122.740 120.500 0.004 0.000 2.831 285 R HA 0.428 4.769 4.340 0.001 0.000 0.337 285 R C -0.237 175.997 176.300 -0.111 0.000 1.200 285 R CA -0.042 56.002 56.100 -0.092 0.000 1.088 285 R CB 0.652 30.933 30.300 -0.033 0.000 1.397 285 R HN 0.178 nan 8.270 nan 0.000 0.581 286 K N 0.603 120.923 120.400 -0.135 0.000 2.482 286 K HA 0.368 4.688 4.320 0.001 0.000 0.257 286 K C -1.521 174.998 176.600 -0.134 0.000 0.969 286 K CA -0.924 55.338 56.287 -0.042 0.000 0.842 286 K CB 2.097 34.653 32.500 0.094 0.000 1.359 286 K HN -0.065 nan 8.250 nan 0.000 0.441 287 Y N 0.326 120.691 120.300 0.108 0.000 2.328 287 Y HA 0.308 4.858 4.550 0.001 0.000 0.333 287 Y C -0.383 175.561 175.900 0.073 0.000 0.958 287 Y CA -0.942 57.216 58.100 0.097 0.000 1.167 287 Y CB 1.642 40.154 38.460 0.087 0.000 1.151 287 Y HN 0.095 nan 8.280 nan 0.000 0.470 288 V N 3.481 123.503 119.914 0.181 0.000 2.370 288 V HA 0.281 4.401 4.120 0.001 0.000 0.279 288 V C -0.150 176.006 176.094 0.104 0.000 1.029 288 V CA -0.673 61.688 62.300 0.103 0.000 0.870 288 V CB 1.412 33.257 31.823 0.038 0.000 0.984 288 V HN 0.794 nan 8.190 nan 0.000 0.451 289 T N 3.429 118.032 114.554 0.081 0.000 3.016 289 T HA 0.219 4.569 4.350 0.001 0.000 0.335 289 T C 0.379 175.097 174.700 0.030 0.000 1.176 289 T CA -0.234 61.900 62.100 0.058 0.000 0.987 289 T CB 0.141 69.040 68.868 0.051 0.000 1.073 289 T HN 0.655 nan 8.240 nan 0.000 0.547 290 T N 3.363 117.929 114.554 0.020 0.000 2.884 290 T HA 0.546 4.896 4.350 0.001 0.000 0.298 290 T C 0.238 174.923 174.700 -0.025 0.000 0.998 290 T CA -0.483 61.618 62.100 0.001 0.000 1.124 290 T CB 0.650 69.517 68.868 -0.001 0.000 0.931 290 T HN 0.677 nan 8.240 nan 0.000 0.531 291 A N 4.085 126.879 122.820 -0.042 0.000 2.353 291 A HA 0.723 5.044 4.320 0.001 0.000 0.299 291 A C -0.570 176.895 177.584 -0.200 0.000 1.089 291 A CA -0.743 51.212 52.037 -0.136 0.000 0.736 291 A CB 1.126 20.049 19.000 -0.128 0.000 1.195 291 A HN 0.859 nan 8.150 nan 0.000 0.447 292 M N 2.827 122.246 119.600 -0.301 0.000 2.311 292 M HA 0.638 5.119 4.480 0.001 0.000 0.325 292 M C -1.890 174.164 176.300 -0.411 0.000 1.061 292 M CA -0.561 54.601 55.300 -0.231 0.000 0.957 292 M CB 0.858 33.393 32.600 -0.109 0.000 1.646 292 M HN 0.610 nan 8.290 nan 0.000 0.434 293 F N 4.816 124.740 119.950 -0.044 0.000 2.395 293 F HA 0.394 4.920 4.527 -0.002 0.000 0.347 293 F C 0.380 176.136 175.800 -0.074 0.000 1.157 293 F CA -0.394 57.572 58.000 -0.057 0.000 1.272 293 F CB 0.280 39.256 39.000 -0.039 0.000 1.607 293 F HN 0.510 nan 8.300 nan 0.000 0.571 294 K N 0.815 121.201 120.400 -0.024 0.000 2.127 294 K HA 0.302 4.623 4.320 0.001 0.000 0.240 294 K C 0.043 176.578 176.600 -0.109 0.000 1.024 294 K CA -0.717 55.535 56.287 -0.059 0.000 0.918 294 K CB 0.685 33.124 32.500 -0.103 0.000 1.108 294 K HN 0.279 nan 8.250 nan 0.000 0.485 295 N N -0.238 118.404 118.700 -0.098 0.000 2.476 295 N HA 0.306 5.047 4.740 0.001 0.000 0.276 295 N C -0.463 174.945 175.510 -0.170 0.000 1.204 295 N CA -0.411 52.583 53.050 -0.093 0.000 0.974 295 N CB 0.436 38.928 38.487 0.009 0.000 1.204 295 N HN 0.296 nan 8.380 nan 0.000 0.543 296 F N -0.209 119.754 119.950 0.021 0.000 2.137 296 F HA 0.228 4.756 4.527 0.002 0.000 0.238 296 F C 1.049 176.855 175.800 0.010 0.000 0.875 296 F CA 0.087 58.095 58.000 0.014 0.000 1.146 296 F CB 0.305 39.313 39.000 0.013 0.000 1.988 296 F HN 0.307 nan 8.300 nan 0.000 0.595 297 D N 0.000 120.560 120.400 0.266 0.000 6.856 297 D HA 0.000 4.641 4.640 0.001 0.000 0.175 297 D CA 0.000 54.077 54.000 0.129 0.000 0.868 297 D CB 0.000 40.861 40.800 0.102 0.000 0.688 297 D HN 0.000 nan 8.370 nan 0.000 0.683