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 2p2c_1_L DATA FIRST_RESID 211 DATA SEQUENCE LPTRSDMICG YACLKGTAAM RNTKRGSWYI EALAQVFSER ACDMHVADML DATA SEQUENCE VKVNALIKDR EGYAPGTEFH RCKEMSEYCS TLCRHLYLFP GH 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 211 L HA 0.000 nan 4.340 nan 0.000 0.249 211 L C 0.000 176.875 176.870 0.008 0.000 1.165 211 L CA 0.000 54.846 54.840 0.009 0.000 0.813 211 L CB 0.000 42.066 42.059 0.011 0.000 0.961 212 P HA 0.512 nan 4.420 nan 0.000 0.274 212 P C 0.695 177.999 177.300 0.007 0.000 1.237 212 P CA -0.544 62.560 63.100 0.007 0.000 0.793 212 P CB 0.620 32.323 31.700 0.006 0.000 0.977 213 T N -0.559 113.999 114.554 0.006 0.000 2.759 213 T HA -0.120 4.230 4.350 0.000 0.000 0.269 213 T C 0.866 175.571 174.700 0.008 0.000 1.042 213 T CA 1.216 63.320 62.100 0.007 0.000 1.140 213 T CB -0.137 68.734 68.868 0.006 0.000 0.864 213 T HN 0.381 nan 8.240 nan 0.000 0.455 214 R N 0.510 121.015 120.500 0.008 0.000 2.673 214 R HA 0.510 4.850 4.340 0.000 0.000 0.281 214 R C -1.461 174.846 176.300 0.011 0.000 0.991 214 R CA -0.306 55.800 56.100 0.010 0.000 0.896 214 R CB 1.612 31.918 30.300 0.011 0.000 1.201 214 R HN 0.323 nan 8.270 nan 0.000 0.457 215 S N 1.661 117.369 115.700 0.013 0.000 2.688 215 S HA 0.187 4.657 4.470 0.000 0.000 0.266 215 S C -1.389 173.221 174.600 0.017 0.000 1.061 215 S CA -0.522 57.686 58.200 0.013 0.000 0.844 215 S CB 1.013 64.220 63.200 0.012 0.000 1.103 215 S HN 0.812 nan 8.310 nan 0.000 0.471 216 D N 0.133 120.543 120.400 0.017 0.000 2.800 216 D HA -0.131 4.509 4.640 0.000 0.000 0.232 216 D C -0.233 176.080 176.300 0.022 0.000 1.137 216 D CA 1.376 55.388 54.000 0.020 0.000 0.718 216 D CB -1.441 39.372 40.800 0.021 0.000 1.084 216 D HN 0.654 nan 8.370 nan 0.000 0.432 217 M N 0.142 119.757 119.600 0.025 0.000 2.811 217 M HA 0.717 5.197 4.480 0.000 0.000 0.303 217 M C 0.034 176.360 176.300 0.044 0.000 1.227 217 M CA -0.888 54.430 55.300 0.030 0.000 0.874 217 M CB 2.926 35.543 32.600 0.029 0.000 1.681 217 M HN 0.102 nan 8.290 nan 0.000 0.500 218 I N 0.899 121.501 120.570 0.054 0.000 2.710 218 I HA 0.273 4.443 4.170 0.000 0.000 0.283 218 I C -2.004 174.164 176.117 0.085 0.000 1.355 218 I CA -0.347 61.009 61.300 0.094 0.000 1.094 218 I CB 1.125 39.184 38.000 0.098 0.000 1.365 218 I HN 0.815 nan 8.210 nan 0.000 0.435 219 C N 6.264 125.627 119.300 0.105 0.000 2.351 219 C HA 0.922 5.383 4.460 0.000 0.000 0.326 219 C C 0.610 175.625 174.990 0.043 0.000 1.272 219 C CA 0.010 59.025 59.018 -0.004 0.000 1.650 219 C CB 0.523 28.209 27.740 -0.090 0.000 2.257 219 C HN 0.946 nan 8.230 nan 0.000 0.505 220 G N 4.517 113.280 108.800 -0.061 0.000 2.379 220 G HA2 0.625 4.585 3.960 0.000 0.000 0.327 220 G HA3 0.625 4.585 3.960 0.000 0.000 0.327 220 G C -1.670 173.079 174.900 -0.252 0.000 1.145 220 G CA -0.117 45.038 45.100 0.092 0.000 0.905 220 G HN 0.745 nan 8.290 nan 0.000 0.466 221 Y N 0.909 121.120 120.300 -0.148 0.000 2.393 221 Y HA 0.481 5.031 4.550 0.000 0.000 0.341 221 Y C 1.181 176.595 175.900 -0.810 0.000 0.988 221 Y CA -0.355 57.536 58.100 -0.349 0.000 1.078 221 Y CB 2.472 40.825 38.460 -0.178 0.000 1.203 221 Y HN 0.615 nan 8.280 nan 0.000 0.453 222 A N 1.255 123.598 122.820 -0.795 0.000 1.968 222 A HA 0.029 4.349 4.320 0.000 0.000 0.217 222 A C 0.640 178.043 177.584 -0.301 0.000 1.169 222 A CA 1.293 52.813 52.037 -0.861 0.000 0.638 222 A CB -0.687 18.095 19.000 -0.364 0.000 0.812 222 A HN 0.787 nan 8.150 nan 0.000 0.446 223 C N -3.227 115.971 119.300 -0.169 0.000 3.236 223 C HA 0.783 5.243 4.460 0.000 0.000 0.312 223 C C 0.110 175.051 174.990 -0.081 0.000 1.374 223 C CA -1.614 57.344 59.018 -0.101 0.000 1.455 223 C CB 0.341 28.016 27.740 -0.107 0.000 1.834 223 C HN 0.357 nan 8.230 nan 0.000 0.460 224 L N 1.626 122.801 121.223 -0.080 0.000 2.482 224 L HA 0.384 4.724 4.340 0.000 0.000 0.242 224 L C 0.830 177.632 176.870 -0.112 0.000 1.210 224 L CA -0.359 54.423 54.840 -0.098 0.000 0.819 224 L CB 0.218 42.233 42.059 -0.073 0.000 1.203 224 L HN 0.761 nan 8.230 nan 0.000 0.495 225 K N 0.688 121.013 120.400 -0.125 0.000 2.416 225 K HA 0.091 4.411 4.320 0.000 0.000 0.283 225 K C 0.664 177.212 176.600 -0.086 0.000 1.037 225 K CA 0.972 57.191 56.287 -0.115 0.000 0.995 225 K CB 0.289 32.717 32.500 -0.119 0.000 0.938 225 K HN 0.776 nan 8.250 nan 0.000 0.475 226 G N 2.998 111.752 108.800 -0.077 0.000 2.363 226 G HA2 -0.335 3.625 3.960 0.000 0.000 0.238 226 G HA3 -0.335 3.625 3.960 0.000 0.000 0.238 226 G C 0.348 175.204 174.900 -0.073 0.000 1.062 226 G CA 0.677 45.737 45.100 -0.067 0.000 0.629 226 G HN 0.921 nan 8.290 nan 0.000 0.514 227 T N -0.594 113.911 114.554 -0.082 0.000 2.788 227 T HA 0.825 5.175 4.350 0.000 0.000 0.280 227 T C 0.511 175.148 174.700 -0.106 0.000 0.984 227 T CA 0.726 62.768 62.100 -0.097 0.000 0.972 227 T CB 1.934 70.744 68.868 -0.098 0.000 1.039 227 T HN 1.797 nan 8.240 nan 0.000 0.530 228 A N 0.205 122.943 122.820 -0.138 0.000 2.312 228 A HA 0.890 5.210 4.320 0.000 0.000 0.310 228 A C -0.094 177.380 177.584 -0.184 0.000 1.139 228 A CA -0.835 51.117 52.037 -0.143 0.000 0.886 228 A CB 0.709 19.619 19.000 -0.150 0.000 1.350 228 A HN 1.450 nan 8.150 nan 0.000 0.479 229 A N 0.632 123.349 122.820 -0.172 0.000 2.303 229 A HA 0.627 4.947 4.320 0.000 0.000 0.320 229 A C -0.338 177.093 177.584 -0.256 0.000 1.192 229 A CA -0.587 51.319 52.037 -0.219 0.000 0.821 229 A CB 0.280 19.202 19.000 -0.130 0.000 1.188 229 A HN 0.649 nan 8.150 nan 0.000 0.492 230 M N 2.627 121.940 119.600 -0.478 0.000 2.143 230 M HA 0.292 4.772 4.480 0.000 0.000 0.348 230 M C 0.317 176.475 176.300 -0.236 0.000 1.375 230 M CA 0.370 55.424 55.300 -0.409 0.000 1.124 230 M CB -0.228 31.894 32.600 -0.796 0.000 1.669 230 M HN 0.734 nan 8.290 nan 0.000 0.469 231 R N 2.408 122.897 120.500 -0.018 0.000 2.428 231 R HA 0.401 4.741 4.340 0.000 0.000 0.294 231 R C -0.502 175.861 176.300 0.104 0.000 1.000 231 R CA -0.383 55.743 56.100 0.043 0.000 0.960 231 R CB 1.080 31.404 30.300 0.040 0.000 1.076 231 R HN 0.641 nan 8.270 nan 0.000 0.475 232 N N 1.019 119.798 118.700 0.132 0.000 2.399 232 N HA 0.036 4.776 4.740 0.000 0.000 0.284 232 N C 0.388 175.955 175.510 0.095 0.000 1.025 232 N CA -0.159 52.974 53.050 0.139 0.000 0.885 232 N CB 1.905 40.518 38.487 0.210 0.000 1.339 232 N HN 0.702 nan 8.380 nan 0.000 0.487 233 T N 0.962 115.556 114.554 0.066 0.000 2.869 233 T HA -0.132 4.218 4.350 0.000 0.000 0.270 233 T C 1.100 175.829 174.700 0.049 0.000 1.082 233 T CA 1.271 63.398 62.100 0.046 0.000 1.123 233 T CB 0.156 69.041 68.868 0.029 0.000 0.856 233 T HN 0.534 nan 8.240 nan 0.000 0.499 234 K N -0.567 119.870 120.400 0.062 0.000 2.387 234 K HA 0.273 4.594 4.320 0.000 0.000 0.197 234 K C 2.305 178.942 176.600 0.061 0.000 1.127 234 K CA -0.268 56.052 56.287 0.055 0.000 0.950 234 K CB 0.452 32.984 32.500 0.053 0.000 1.017 234 K HN 0.042 nan 8.250 nan 0.000 0.519 235 R N 0.363 120.913 120.500 0.084 0.000 2.279 235 R HA 0.218 4.558 4.340 0.000 0.000 0.195 235 R C 0.931 177.292 176.300 0.101 0.000 0.905 235 R CA 0.795 56.947 56.100 0.086 0.000 1.044 235 R CB 0.792 31.151 30.300 0.099 0.000 1.056 235 R HN 0.330 nan 8.270 nan 0.000 0.535 236 G N 0.430 109.299 108.800 0.115 0.000 2.482 236 G HA2 -0.260 3.701 3.960 0.000 0.000 0.214 236 G HA3 -0.260 3.701 3.960 0.000 0.000 0.214 236 G C -0.672 174.328 174.900 0.167 0.000 1.271 236 G CA -0.118 45.049 45.100 0.112 0.000 0.944 236 G HN 0.232 nan 8.290 nan 0.000 0.568 237 S N -0.498 115.293 115.700 0.152 0.000 2.554 237 S HA 0.504 4.974 4.470 0.000 0.000 0.278 237 S C 1.299 176.091 174.600 0.319 0.000 1.242 237 S CA 0.518 58.825 58.200 0.179 0.000 1.051 237 S CB 0.279 63.548 63.200 0.115 0.000 0.986 237 S HN 0.637 nan 8.310 nan 0.000 0.502 238 W N 3.275 124.631 121.300 0.093 0.000 2.338 238 W HA -0.113 4.547 4.660 0.000 0.000 0.304 238 W C 1.950 178.530 176.519 0.103 0.000 1.212 238 W CA 0.708 58.106 57.345 0.089 0.000 1.264 238 W CB -1.612 27.906 29.460 0.097 0.000 1.142 238 W HN 0.956 nan 8.180 nan 0.000 0.512 239 Y N 0.976 121.419 120.300 0.239 0.000 2.081 239 Y HA -0.279 4.271 4.550 0.000 0.000 0.280 239 Y C 2.345 178.287 175.900 0.069 0.000 1.163 239 Y CA 1.855 60.031 58.100 0.127 0.000 1.135 239 Y CB -0.820 37.681 38.460 0.068 0.000 0.970 239 Y HN -0.233 nan 8.280 nan 0.000 0.498 240 I N 0.391 120.988 120.570 0.045 0.000 2.226 240 I HA -0.280 3.890 4.170 0.000 0.000 0.245 240 I C 2.260 178.328 176.117 -0.083 0.000 1.100 240 I CA 1.595 62.849 61.300 -0.076 0.000 1.374 240 I CB -1.451 36.554 38.000 0.009 0.000 1.057 240 I HN 0.376 nan 8.210 nan 0.000 0.413 241 E N 1.172 121.378 120.200 0.011 0.000 2.012 241 E HA -0.218 4.132 4.350 0.000 0.000 0.197 241 E C 2.357 178.937 176.600 -0.034 0.000 1.007 241 E CA 1.584 57.987 56.400 0.005 0.000 0.816 241 E CB -0.226 29.501 29.700 0.044 0.000 0.762 241 E HN 0.477 nan 8.360 nan 0.000 0.451 242 A N 1.182 123.987 122.820 -0.025 0.000 1.927 242 A HA -0.232 4.088 4.320 0.000 0.000 0.220 242 A C 2.166 179.696 177.584 -0.091 0.000 1.185 242 A CA 1.381 53.394 52.037 -0.039 0.000 0.639 242 A CB -0.679 18.322 19.000 0.002 0.000 0.820 242 A HN 0.167 nan 8.150 nan 0.000 0.451 243 L N -0.484 120.596 121.223 -0.239 0.000 1.976 243 L HA -0.115 4.225 4.340 0.000 0.000 0.209 243 L C 2.943 179.717 176.870 -0.161 0.000 1.071 243 L CA 2.270 56.916 54.840 -0.323 0.000 0.746 243 L CB -1.041 40.652 42.059 -0.610 0.000 0.890 243 L HN 0.388 nan 8.230 nan 0.000 0.432 244 A N -1.670 121.061 122.820 -0.149 0.000 1.940 244 A HA -0.252 4.068 4.320 0.000 0.000 0.219 244 A C 2.231 179.824 177.584 0.016 0.000 1.176 244 A CA 1.676 53.675 52.037 -0.063 0.000 0.631 244 A CB -0.521 18.445 19.000 -0.056 0.000 0.814 244 A HN 0.572 nan 8.150 nan 0.000 0.446 245 Q N -0.264 119.541 119.800 0.008 0.000 1.941 245 Q HA -0.108 4.232 4.340 0.000 0.000 0.201 245 Q C 2.336 178.368 176.000 0.055 0.000 0.982 245 Q CA 1.970 57.787 55.803 0.023 0.000 0.839 245 Q CB -0.644 28.096 28.738 0.002 0.000 0.904 245 Q HN 0.424 nan 8.270 nan 0.000 0.427 246 V N 0.912 120.867 119.914 0.069 0.000 2.380 246 V HA -0.264 3.856 4.120 0.000 0.000 0.251 246 V C 2.252 178.402 176.094 0.093 0.000 1.063 246 V CA 1.744 64.087 62.300 0.071 0.000 1.055 246 V CB -0.754 31.110 31.823 0.068 0.000 0.657 246 V HN 0.203 nan 8.190 nan 0.000 0.455 247 F N 1.434 121.347 119.950 -0.062 0.000 2.084 247 F HA -0.187 4.340 4.527 0.000 0.000 0.296 247 F C 2.881 178.666 175.800 -0.025 0.000 1.111 247 F CA 1.812 59.782 58.000 -0.051 0.000 1.224 247 F CB -0.933 38.028 39.000 -0.065 0.000 0.991 247 F HN 0.268 nan 8.300 nan 0.000 0.471 248 S N -0.608 115.194 115.700 0.169 0.000 2.368 248 S HA -0.236 4.234 4.470 0.000 0.000 0.225 248 S C 1.971 176.601 174.600 0.050 0.000 1.030 248 S CA 1.519 59.773 58.200 0.091 0.000 0.999 248 S CB -0.584 62.655 63.200 0.065 0.000 0.844 248 S HN 0.353 nan 8.310 nan 0.000 0.459 249 E N 1.178 121.401 120.200 0.038 0.000 2.072 249 E HA 0.062 4.412 4.350 0.000 0.000 0.190 249 E C 1.973 178.576 176.600 0.004 0.000 0.982 249 E CA 0.950 57.361 56.400 0.018 0.000 0.803 249 E CB 0.080 29.789 29.700 0.014 0.000 0.755 249 E HN 0.361 nan 8.360 nan 0.000 0.453 250 R N -0.761 119.728 120.500 -0.019 0.000 2.437 250 R HA 0.357 4.697 4.340 0.000 0.000 0.257 250 R C 1.604 177.863 176.300 -0.068 0.000 0.927 250 R CA 0.636 56.714 56.100 -0.037 0.000 1.078 250 R CB 0.163 30.436 30.300 -0.045 0.000 1.161 250 R HN 0.127 nan 8.270 nan 0.000 0.529 251 A N 1.277 124.038 122.820 -0.098 0.000 2.084 251 A HA -0.224 4.096 4.320 0.000 0.000 0.221 251 A C 2.363 179.930 177.584 -0.028 0.000 1.161 251 A CA 1.790 53.750 52.037 -0.128 0.000 0.653 251 A CB -0.817 18.136 19.000 -0.079 0.000 0.802 251 A HN 0.563 nan 8.150 nan 0.000 0.457 252 C N -1.094 118.211 119.300 0.009 0.000 2.450 252 C HA 0.082 4.542 4.460 0.000 0.000 0.279 252 C C 1.567 176.579 174.990 0.037 0.000 1.335 252 C CA 1.030 60.075 59.018 0.044 0.000 1.749 252 C CB -1.077 26.691 27.740 0.046 0.000 1.963 252 C HN 0.770 nan 8.230 nan 0.000 0.501 253 D N -1.488 118.929 120.400 0.028 0.000 2.539 253 D HA 0.317 4.957 4.640 0.000 0.000 0.232 253 D C 0.011 176.374 176.300 0.105 0.000 1.256 253 D CA -0.132 53.883 54.000 0.025 0.000 0.810 253 D CB -0.186 40.620 40.800 0.010 0.000 1.090 253 D HN 0.525 nan 8.370 nan 0.000 0.519 254 M N 1.957 121.636 119.600 0.132 0.000 2.326 254 M HA 0.315 4.795 4.480 0.000 0.000 0.306 254 M C -1.368 175.024 176.300 0.153 0.000 1.054 254 M CA -0.858 54.549 55.300 0.179 0.000 0.922 254 M CB 1.693 34.315 32.600 0.036 0.000 1.632 254 M HN 0.100 nan 8.290 nan 0.000 0.436 255 H N 3.661 122.638 119.070 -0.155 0.000 2.582 255 H HA 0.252 4.808 4.556 0.000 0.000 0.345 255 H C 0.795 175.898 175.328 -0.376 0.000 1.104 255 H CA -0.724 55.028 56.048 -0.493 0.000 1.390 255 H CB 0.204 29.355 29.762 -1.020 0.000 1.461 255 H HN 0.583 nan 8.280 nan 0.000 0.551 256 V N 2.854 122.502 119.914 -0.443 0.000 2.280 256 V HA -0.428 3.692 4.120 0.000 0.000 0.258 256 V C 2.711 178.510 176.094 -0.491 0.000 1.081 256 V CA 3.200 65.242 62.300 -0.430 0.000 1.070 256 V CB -1.473 30.225 31.823 -0.208 0.000 0.666 256 V HN 0.951 nan 8.190 nan 0.000 0.450 257 A N -0.983 121.446 122.820 -0.651 0.000 1.933 257 A HA -0.251 4.070 4.320 0.000 0.000 0.218 257 A C 2.065 179.248 177.584 -0.668 0.000 1.175 257 A CA 2.039 53.704 52.037 -0.620 0.000 0.628 257 A CB -0.498 18.213 19.000 -0.481 0.000 0.814 257 A HN 0.575 nan 8.150 nan 0.000 0.444 258 D N -0.867 119.043 120.400 -0.816 0.000 2.249 258 D HA 0.012 4.652 4.640 0.000 0.000 0.205 258 D C 2.044 178.199 176.300 -0.242 0.000 0.962 258 D CA 0.774 54.574 54.000 -0.334 0.000 0.860 258 D CB -0.157 40.658 40.800 0.024 0.000 0.955 258 D HN 0.459 nan 8.370 nan 0.000 0.505 259 M N 0.008 119.420 119.600 -0.314 0.000 2.229 259 M HA -0.067 4.413 4.480 0.000 0.000 0.264 259 M C 2.162 178.364 176.300 -0.163 0.000 1.063 259 M CA 0.836 55.990 55.300 -0.242 0.000 1.114 259 M CB -0.093 32.241 32.600 -0.444 0.000 1.387 259 M HN -0.003 nan 8.290 nan 0.000 0.420 260 L N -0.519 120.548 121.223 -0.260 0.000 2.141 260 L HA -0.147 4.193 4.340 0.000 0.000 0.209 260 L C 2.358 179.123 176.870 -0.174 0.000 1.094 260 L CA 0.620 55.319 54.840 -0.236 0.000 0.763 260 L CB -0.626 41.083 42.059 -0.583 0.000 0.908 260 L HN 0.129 nan 8.230 nan 0.000 0.437 261 V N -0.581 119.213 119.914 -0.199 0.000 2.427 261 V HA -0.227 3.893 4.120 0.000 0.000 0.248 261 V C 2.614 178.713 176.094 0.007 0.000 1.051 261 V CA 1.402 63.684 62.300 -0.029 0.000 1.048 261 V CB -0.498 31.324 31.823 -0.002 0.000 0.666 261 V HN 0.348 nan 8.190 nan 0.000 0.456 262 K N 0.197 120.584 120.400 -0.021 0.000 2.001 262 K HA -0.083 4.237 4.320 0.000 0.000 0.208 262 K C 2.182 178.799 176.600 0.028 0.000 1.048 262 K CA 1.175 57.464 56.287 0.003 0.000 0.932 262 K CB -0.700 31.791 32.500 -0.014 0.000 0.715 262 K HN 0.358 nan 8.250 nan 0.000 0.437 263 V N 2.329 122.263 119.914 0.032 0.000 2.380 263 V HA -0.298 3.822 4.120 0.000 0.000 0.251 263 V C 1.945 178.109 176.094 0.117 0.000 1.063 263 V CA 1.884 64.222 62.300 0.064 0.000 1.055 263 V CB -0.617 31.237 31.823 0.051 0.000 0.657 263 V HN 0.330 nan 8.190 nan 0.000 0.455 264 N N 0.447 119.220 118.700 0.122 0.000 2.058 264 N HA -0.130 4.610 4.740 0.000 0.000 0.191 264 N C 1.902 177.477 175.510 0.109 0.000 1.037 264 N CA 1.763 54.899 53.050 0.144 0.000 0.848 264 N CB -0.703 37.870 38.487 0.144 0.000 1.021 264 N HN 0.466 nan 8.380 nan 0.000 0.422 265 A N 1.014 123.880 122.820 0.077 0.000 1.892 265 A HA -0.134 4.186 4.320 0.000 0.000 0.218 265 A C 2.300 179.914 177.584 0.050 0.000 1.188 265 A CA 1.180 53.251 52.037 0.057 0.000 0.631 265 A CB -0.869 18.154 19.000 0.039 0.000 0.822 265 A HN 0.245 nan 8.150 nan 0.000 0.447 266 L N -0.473 120.779 121.223 0.048 0.000 1.976 266 L HA -0.181 4.160 4.340 0.000 0.000 0.209 266 L C 2.492 179.391 176.870 0.049 0.000 1.071 266 L CA 1.073 55.931 54.840 0.029 0.000 0.746 266 L CB -0.623 41.448 42.059 0.020 0.000 0.890 266 L HN 0.307 nan 8.230 nan 0.000 0.432 267 I N 0.406 121.046 120.570 0.116 0.000 2.315 267 I HA -0.328 3.843 4.170 0.000 0.000 0.251 267 I C 2.558 178.785 176.117 0.184 0.000 1.125 267 I CA 1.547 62.969 61.300 0.204 0.000 1.392 267 I CB -1.066 37.105 38.000 0.285 0.000 1.065 267 I HN 0.405 nan 8.210 nan 0.000 0.424 268 K N 0.895 121.371 120.400 0.127 0.000 2.097 268 K HA -0.200 4.120 4.320 0.000 0.000 0.205 268 K C 1.486 178.131 176.600 0.075 0.000 1.050 268 K CA 1.694 58.043 56.287 0.103 0.000 0.938 268 K CB 0.076 32.623 32.500 0.078 0.000 0.718 268 K HN 0.209 nan 8.250 nan 0.000 0.442 269 D N 0.359 120.783 120.400 0.040 0.000 2.194 269 D HA -0.080 4.560 4.640 0.000 0.000 0.204 269 D C 0.672 176.954 176.300 -0.031 0.000 0.964 269 D CA 0.507 54.509 54.000 0.005 0.000 0.846 269 D CB -0.138 40.654 40.800 -0.013 0.000 0.962 269 D HN 0.144 nan 8.370 nan 0.000 0.490 270 R N 1.272 121.727 120.500 -0.076 0.000 2.585 270 R HA 0.057 4.397 4.340 0.000 0.000 0.275 270 R C 0.066 176.277 176.300 -0.148 0.000 1.018 270 R CA 0.435 56.382 56.100 -0.255 0.000 1.072 270 R CB 0.484 30.436 30.300 -0.581 0.000 0.953 270 R HN -0.037 nan 8.270 nan 0.000 0.419 271 E N 1.607 121.703 120.200 -0.173 0.000 2.277 271 E HA 0.332 4.683 4.350 0.000 0.000 0.266 271 E C -0.817 175.839 176.600 0.093 0.000 0.901 271 E CA -1.050 55.369 56.400 0.033 0.000 0.782 271 E CB 1.666 31.366 29.700 0.001 0.000 1.228 271 E HN 0.814 nan 8.360 nan 0.000 0.424 272 G N 1.777 110.791 108.800 0.355 0.000 2.380 272 G HA2 0.133 4.093 3.960 0.000 0.000 0.262 272 G HA3 0.133 4.093 3.960 0.000 0.000 0.262 272 G C -1.335 173.725 174.900 0.267 0.000 1.243 272 G CA 0.104 45.493 45.100 0.481 0.000 0.865 272 G HN 0.405 nan 8.290 nan 0.000 0.513 273 Y N 2.156 122.573 120.300 0.195 0.000 2.464 273 Y HA 0.538 5.088 4.550 0.000 0.000 0.326 273 Y C -0.026 176.057 175.900 0.305 0.000 0.969 273 Y CA -1.108 57.111 58.100 0.198 0.000 1.270 273 Y CB 1.266 39.795 38.460 0.114 0.000 1.103 273 Y HN 0.732 nan 8.280 nan 0.000 0.491 274 A N 8.318 131.199 122.820 0.103 0.000 3.124 274 A HA 0.387 4.707 4.320 0.000 0.000 0.295 274 A C -3.109 174.398 177.584 -0.128 0.000 1.199 274 A CA -1.197 50.814 52.037 -0.044 0.000 0.845 274 A CB 0.249 19.300 19.000 0.086 0.000 1.381 274 A HN 0.438 nan 8.150 nan 0.000 0.537 275 P HA 0.258 nan 4.420 nan 0.000 0.268 275 P C 0.938 178.014 177.300 -0.374 0.000 1.208 275 P CA 1.907 64.529 63.100 -0.796 0.000 0.777 275 P CB 0.692 31.981 31.700 -0.685 0.000 0.875 276 G N 0.207 108.823 108.800 -0.308 0.000 2.225 276 G HA2 -0.137 3.823 3.960 0.000 0.000 0.264 276 G HA3 -0.137 3.823 3.960 0.000 0.000 0.264 276 G C 0.200 175.041 174.900 -0.098 0.000 1.060 276 G CA 0.488 45.494 45.100 -0.157 0.000 0.833 276 G HN 0.985 nan 8.290 nan 0.000 0.498 277 T N -5.112 109.410 114.554 -0.053 0.000 2.606 277 T HA 0.672 5.023 4.350 0.000 0.000 0.289 277 T C 0.325 175.093 174.700 0.114 0.000 1.113 277 T CA 0.292 62.399 62.100 0.010 0.000 1.106 277 T CB 1.325 70.176 68.868 -0.028 0.000 1.611 277 T HN 0.018 nan 8.240 nan 0.000 0.471 278 E N -0.791 119.549 120.200 0.233 0.000 2.601 278 E HA 0.298 4.648 4.350 0.000 0.000 0.219 278 E C 0.250 177.055 176.600 0.342 0.000 0.964 278 E CA -0.069 56.483 56.400 0.253 0.000 1.050 278 E CB 0.241 30.061 29.700 0.199 0.000 1.068 278 E HN 0.451 nan 8.360 nan 0.000 0.496 279 F N 0.287 120.274 119.950 0.061 0.000 2.664 279 F HA 0.098 4.625 4.527 0.000 0.000 0.296 279 F C 1.114 176.983 175.800 0.114 0.000 1.125 279 F CA 0.050 58.087 58.000 0.062 0.000 1.444 279 F CB -0.305 38.722 39.000 0.046 0.000 1.114 279 F HN 0.028 nan 8.300 nan 0.000 0.576 280 H N 1.138 120.334 119.070 0.210 0.000 2.929 280 H HA 0.218 4.774 4.556 0.000 0.000 0.317 280 H C 0.907 176.311 175.328 0.127 0.000 1.031 280 H CA 0.086 56.208 56.048 0.124 0.000 1.466 280 H CB 0.199 29.984 29.762 0.038 0.000 1.482 280 H HN 0.139 nan 8.280 nan 0.000 0.561 281 R N 1.861 122.225 120.500 -0.228 0.000 3.532 281 R HA -0.187 4.153 4.340 0.000 0.000 0.284 281 R C -0.599 175.713 176.300 0.020 0.000 1.140 281 R CA 0.676 56.700 56.100 -0.125 0.000 0.768 281 R CB -2.103 28.114 30.300 -0.137 0.000 1.252 281 R HN 0.721 nan 8.270 nan 0.000 0.454 282 C N -1.417 117.933 119.300 0.084 0.000 2.354 282 C HA 0.831 5.291 4.460 0.000 0.000 0.381 282 C C 0.264 175.335 174.990 0.134 0.000 1.240 282 C CA -1.142 57.913 59.018 0.062 0.000 2.089 282 C CB 1.902 29.634 27.740 -0.013 0.000 2.234 282 C HN 0.229 nan 8.230 nan 0.000 0.544 283 K N 0.363 120.806 120.400 0.072 0.000 2.346 283 K HA 0.746 5.066 4.320 0.000 0.000 0.238 283 K C -1.063 175.565 176.600 0.047 0.000 1.039 283 K CA -0.230 56.134 56.287 0.128 0.000 0.861 283 K CB 1.698 34.248 32.500 0.082 0.000 1.278 283 K HN 0.984 nan 8.250 nan 0.000 0.460 284 E N 0.492 120.758 120.200 0.110 0.000 2.388 284 E HA 0.410 4.761 4.350 0.000 0.000 0.280 284 E C -1.822 174.837 176.600 0.098 0.000 1.019 284 E CA -0.592 55.821 56.400 0.021 0.000 0.806 284 E CB 1.599 31.225 29.700 -0.123 0.000 1.246 284 E HN 0.297 nan 8.360 nan 0.000 0.443 285 M N 3.018 122.647 119.600 0.048 0.000 2.224 285 M HA 0.375 4.855 4.480 0.000 0.000 0.281 285 M C -1.347 174.986 176.300 0.055 0.000 1.025 285 M CA -0.388 54.955 55.300 0.071 0.000 0.954 285 M CB 1.834 34.461 32.600 0.044 0.000 1.639 285 M HN 0.518 nan 8.290 nan 0.000 0.461 286 S N 2.961 118.725 115.700 0.106 0.000 2.681 286 S HA 0.852 5.322 4.470 0.000 0.000 0.270 286 S C -0.302 174.367 174.600 0.115 0.000 1.209 286 S CA -0.518 57.736 58.200 0.090 0.000 0.988 286 S CB 1.555 64.894 63.200 0.232 0.000 1.006 286 S HN 0.839 nan 8.310 nan 0.000 0.558 287 E N -0.676 119.609 120.200 0.143 0.000 2.447 287 E HA 0.525 4.875 4.350 0.000 0.000 0.279 287 E C -2.255 174.560 176.600 0.359 0.000 1.053 287 E CA -0.951 55.562 56.400 0.187 0.000 0.840 287 E CB 1.835 31.560 29.700 0.041 0.000 1.409 287 E HN 0.867 nan 8.360 nan 0.000 0.461 288 Y N -0.664 119.720 120.300 0.140 0.000 2.314 288 Y HA 0.531 5.081 4.550 0.000 0.000 0.317 288 Y C -1.471 174.502 175.900 0.122 0.000 1.234 288 Y CA -1.189 57.019 58.100 0.180 0.000 1.111 288 Y CB -0.129 38.410 38.460 0.132 0.000 1.283 288 Y HN 0.566 nan 8.280 nan 0.000 0.418 289 C N 2.125 121.450 119.300 0.042 0.000 2.365 289 C HA 0.913 5.373 4.460 0.000 0.000 0.374 289 C C 0.250 175.214 174.990 -0.044 0.000 1.318 289 C CA -0.045 58.911 59.018 -0.103 0.000 2.239 289 C CB 1.448 29.197 27.740 0.014 0.000 2.144 289 C HN 0.938 nan 8.230 nan 0.000 0.581 290 S N -1.140 114.530 115.700 -0.050 0.000 2.578 290 S HA 0.495 4.965 4.470 0.000 0.000 0.285 290 S C -0.306 174.294 174.600 -0.001 0.000 1.126 290 S CA 0.152 58.362 58.200 0.017 0.000 0.878 290 S CB 1.033 64.269 63.200 0.059 0.000 1.091 290 S HN 1.024 nan 8.310 nan 0.000 0.450 291 T N 1.782 116.346 114.554 0.017 0.000 3.399 291 T HA 0.379 4.729 4.350 0.000 0.000 0.305 291 T C 0.297 175.004 174.700 0.011 0.000 0.983 291 T CA -0.298 61.806 62.100 0.007 0.000 0.967 291 T CB -0.552 68.322 68.868 0.010 0.000 1.186 291 T HN 0.494 nan 8.240 nan 0.000 0.504 292 L N 0.719 121.951 121.223 0.014 0.000 2.467 292 L HA 0.300 4.640 4.340 0.000 0.000 0.270 292 L C 0.887 177.757 176.870 -0.001 0.000 1.205 292 L CA -0.630 54.215 54.840 0.009 0.000 0.828 292 L CB 0.470 42.530 42.059 0.003 0.000 1.101 292 L HN 0.390 nan 8.230 nan 0.000 0.479 293 C N 1.136 120.438 119.300 0.004 0.000 3.385 293 C HA 0.362 4.822 4.460 0.000 0.000 0.288 293 C C 0.576 175.573 174.990 0.012 0.000 1.429 293 C CA -0.367 58.654 59.018 0.005 0.000 1.778 293 C CB -0.668 27.081 27.740 0.015 0.000 2.503 293 C HN 0.775 nan 8.230 nan 0.000 0.646 294 R N -0.649 119.857 120.500 0.010 0.000 2.664 294 R HA 0.294 4.634 4.340 0.000 0.000 0.266 294 R C -1.406 174.914 176.300 0.034 0.000 1.046 294 R CA -0.726 55.406 56.100 0.054 0.000 0.885 294 R CB 0.625 30.986 30.300 0.101 0.000 1.254 294 R HN 0.301 nan 8.270 nan 0.000 0.465 295 H N 1.093 120.162 119.070 -0.003 0.000 3.038 295 H HA 0.050 4.606 4.556 0.000 0.000 0.338 295 H C -0.249 174.977 175.328 -0.170 0.000 1.041 295 H CA 0.194 56.191 56.048 -0.084 0.000 1.394 295 H CB 0.405 29.966 29.762 -0.335 0.000 1.357 295 H HN 0.172 nan 8.280 nan 0.000 0.600 296 L N 4.595 125.733 121.223 -0.143 0.000 2.387 296 L HA 0.278 4.618 4.340 0.000 0.000 0.259 296 L C -1.641 175.042 176.870 -0.312 0.000 1.050 296 L CA -0.530 54.209 54.840 -0.169 0.000 0.922 296 L CB -0.492 41.500 42.059 -0.111 0.000 1.280 296 L HN 0.435 nan 8.230 nan 0.000 0.449 297 Y N 4.075 124.220 120.300 -0.259 0.000 2.313 297 Y HA 0.310 4.860 4.550 0.000 0.000 0.332 297 Y C 1.074 176.624 175.900 -0.584 0.000 1.071 297 Y CA -0.506 57.250 58.100 -0.574 0.000 1.169 297 Y CB 1.410 39.135 38.460 -1.225 0.000 1.192 297 Y HN 0.461 nan 8.280 nan 0.000 0.487 298 L N 3.426 124.520 121.223 -0.215 0.000 2.599 298 L HA 0.030 4.370 4.340 0.000 0.000 0.230 298 L C -0.070 176.821 176.870 0.036 0.000 1.141 298 L CA -0.035 54.761 54.840 -0.073 0.000 0.877 298 L CB -0.388 41.662 42.059 -0.016 0.000 1.009 298 L HN 0.634 nan 8.230 nan 0.000 0.447 299 F N 0.881 120.887 119.950 0.093 0.000 2.522 299 F HA -0.191 4.336 4.527 0.000 0.000 0.174 299 F C -1.166 174.669 175.800 0.059 0.000 1.063 299 F CA -0.929 57.096 58.000 0.040 0.000 0.813 299 F CB -2.004 37.002 39.000 0.009 0.000 0.657 299 F HN 0.200 nan 8.300 nan 0.000 0.835 300 P HA 0.153 nan 4.420 nan 0.000 0.268 300 P C 0.747 178.148 177.300 0.169 0.000 1.208 300 P CA 0.641 63.835 63.100 0.156 0.000 0.777 300 P CB 0.725 32.490 31.700 0.109 0.000 0.875 301 G N 1.107 109.983 108.800 0.127 0.000 2.144 301 G HA2 -0.225 3.735 3.960 0.000 0.000 0.251 301 G HA3 -0.225 3.735 3.960 0.000 0.000 0.251 301 G C -0.196 174.779 174.900 0.126 0.000 0.780 301 G CA 0.987 46.145 45.100 0.096 0.000 1.183 301 G HN 1.019 nan 8.290 nan 0.000 0.345 302 H N 0.000 119.090 119.070 0.033 0.000 2.539 302 H HA 0.000 4.556 4.556 0.000 0.000 0.296 302 H CA 0.000 56.051 56.048 0.005 0.000 1.023 302 H CB 0.000 29.757 29.762 -0.008 0.000 1.292 302 H HN 0.000 nan 8.280 nan 0.000 0.496