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 2wty_1_B DATA FIRST_RESID 210 DATA SEQUENCE MFSDDQLVSM SVRELNRHLR GFTKDEVIRL KQKRRTLKNR GYAQSCRYKR DATA SEQUENCE VQQKHHLENE KTQLIQQVEQ LKQEVSRLAR ERDAYKVKSE KLANSGR 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 210 M HA 0.000 nan 4.480 nan 0.000 0.227 210 M C 0.000 176.315 176.300 0.025 0.000 1.140 210 M CA 0.000 55.312 55.300 0.021 0.000 0.988 210 M CB 0.000 32.608 32.600 0.014 0.000 1.302 211 F N 1.506 121.470 119.950 0.022 0.000 2.691 211 F HA 0.622 5.147 4.527 -0.003 0.000 0.371 211 F C 0.352 176.156 175.800 0.007 0.000 1.159 211 F CA -0.657 57.356 58.000 0.022 0.000 1.174 211 F CB 0.267 39.287 39.000 0.033 0.000 1.419 211 F HN 0.537 nan 8.300 nan 0.000 0.514 212 S N 0.992 116.695 115.700 0.004 0.000 2.673 212 S HA -0.009 4.459 4.470 -0.003 0.000 0.308 212 S C 0.669 175.260 174.600 -0.016 0.000 1.246 212 S CA 0.355 58.552 58.200 -0.005 0.000 1.077 212 S CB 0.186 63.383 63.200 -0.004 0.000 0.814 212 S HN 0.649 nan 8.310 nan 0.000 0.503 213 D N 3.295 123.683 120.400 -0.020 0.000 2.117 213 D HA -0.124 4.514 4.640 -0.003 0.000 0.197 213 D C 1.270 177.546 176.300 -0.039 0.000 0.987 213 D CA 1.371 55.352 54.000 -0.032 0.000 0.829 213 D CB -0.468 40.312 40.800 -0.033 0.000 0.961 213 D HN 0.681 nan 8.370 nan 0.000 0.460 214 D N 0.778 121.159 120.400 -0.032 0.000 2.203 214 D HA -0.187 4.451 4.640 -0.003 0.000 0.199 214 D C 2.257 178.533 176.300 -0.040 0.000 0.997 214 D CA 1.107 55.086 54.000 -0.034 0.000 0.863 214 D CB -0.251 40.535 40.800 -0.024 0.000 0.928 214 D HN 0.572 nan 8.370 nan 0.000 0.458 215 Q N -0.135 119.641 119.800 -0.041 0.000 2.137 215 Q HA -0.066 4.273 4.340 -0.003 0.000 0.198 215 Q C 2.188 178.145 176.000 -0.072 0.000 0.960 215 Q CA 0.511 56.283 55.803 -0.052 0.000 0.847 215 Q CB -0.503 28.206 28.738 -0.047 0.000 0.915 215 Q HN 0.188 nan 8.270 nan 0.000 0.448 216 L N 1.044 122.225 121.223 -0.071 0.000 2.131 216 L HA -0.085 4.253 4.340 -0.003 0.000 0.210 216 L C 2.205 179.027 176.870 -0.080 0.000 1.092 216 L CA 1.371 56.161 54.840 -0.083 0.000 0.759 216 L CB -0.327 41.691 42.059 -0.068 0.000 0.903 216 L HN 0.314 nan 8.230 nan 0.000 0.435 217 V N -1.218 118.652 119.914 -0.073 0.000 2.788 217 V HA -0.085 4.033 4.120 -0.003 0.000 0.251 217 V C 2.387 178.442 176.094 -0.064 0.000 1.068 217 V CA 1.434 63.688 62.300 -0.077 0.000 1.090 217 V CB -0.109 31.657 31.823 -0.094 0.000 0.710 217 V HN 0.751 nan 8.190 nan 0.000 0.467 218 S N -0.433 115.231 115.700 -0.059 0.000 2.461 218 S HA 0.096 4.564 4.470 -0.003 0.000 0.228 218 S C 1.086 175.656 174.600 -0.051 0.000 1.005 218 S CA 0.340 58.512 58.200 -0.047 0.000 0.942 218 S CB -0.456 62.719 63.200 -0.041 0.000 0.776 218 S HN 0.532 nan 8.310 nan 0.000 0.514 219 M N 2.310 121.868 119.600 -0.070 0.000 2.232 219 M HA 0.172 4.650 4.480 -0.003 0.000 0.321 219 M C 0.641 176.905 176.300 -0.060 0.000 1.101 219 M CA -0.017 55.234 55.300 -0.083 0.000 1.181 219 M CB 0.833 33.356 32.600 -0.128 0.000 1.432 219 M HN 0.309 nan 8.290 nan 0.000 0.457 220 S N 0.563 116.231 115.700 -0.054 0.000 2.586 220 S HA 0.235 4.703 4.470 -0.003 0.000 0.274 220 S C 1.053 175.628 174.600 -0.042 0.000 1.281 220 S CA -0.968 57.211 58.200 -0.036 0.000 1.035 220 S CB 0.963 64.148 63.200 -0.025 0.000 0.962 220 S HN 0.545 nan 8.310 nan 0.000 0.512 221 V N 3.649 123.545 119.914 -0.030 0.000 2.867 221 V HA -0.031 4.087 4.120 -0.003 0.000 0.260 221 V C 2.252 178.331 176.094 -0.026 0.000 1.099 221 V CA 1.488 63.770 62.300 -0.030 0.000 1.122 221 V CB -1.032 30.779 31.823 -0.019 0.000 0.708 221 V HN 0.828 nan 8.190 nan 0.000 0.490 222 R N 0.302 120.791 120.500 -0.019 0.000 2.093 222 R HA -0.004 4.334 4.340 -0.003 0.000 0.224 222 R C 2.429 178.724 176.300 -0.008 0.000 1.101 222 R CA 1.536 57.630 56.100 -0.010 0.000 0.979 222 R CB -0.167 30.130 30.300 -0.005 0.000 0.877 222 R HN 0.641 nan 8.270 nan 0.000 0.441 223 E N 0.190 120.379 120.200 -0.019 0.000 2.152 223 E HA -0.173 4.176 4.350 -0.003 0.000 0.192 223 E C 1.699 178.278 176.600 -0.035 0.000 0.983 223 E CA 0.609 56.998 56.400 -0.018 0.000 0.818 223 E CB 0.042 29.714 29.700 -0.048 0.000 0.758 223 E HN 0.093 nan 8.360 nan 0.000 0.467 224 L N 1.693 122.875 121.223 -0.069 0.000 2.027 224 L HA -0.133 4.205 4.340 -0.003 0.000 0.206 224 L C 1.474 178.317 176.870 -0.046 0.000 1.074 224 L CA 1.750 56.534 54.840 -0.093 0.000 0.745 224 L CB -0.522 41.475 42.059 -0.104 0.000 0.898 224 L HN -0.015 nan 8.230 nan 0.000 0.433 225 N N -0.204 118.476 118.700 -0.033 0.000 2.205 225 N HA -0.150 4.589 4.740 -0.003 0.000 0.186 225 N C 1.853 177.370 175.510 0.011 0.000 1.015 225 N CA 1.005 54.042 53.050 -0.021 0.000 0.862 225 N CB -0.295 38.184 38.487 -0.013 0.000 0.986 225 N HN 0.326 nan 8.380 nan 0.000 0.429 226 R N -0.114 120.411 120.500 0.041 0.000 2.081 226 R HA -0.093 4.245 4.340 -0.003 0.000 0.235 226 R C 1.687 178.039 176.300 0.088 0.000 1.131 226 R CA 1.138 57.278 56.100 0.066 0.000 0.960 226 R CB -0.659 29.694 30.300 0.088 0.000 0.856 226 R HN 0.447 nan 8.270 nan 0.000 0.436 227 H N 0.793 119.836 119.070 -0.045 0.000 2.326 227 H HA -0.048 4.507 4.556 -0.002 0.000 0.301 227 H C 0.822 176.119 175.328 -0.052 0.000 1.081 227 H CA 1.169 57.190 56.048 -0.045 0.000 1.334 227 H CB -0.159 29.557 29.762 -0.075 0.000 1.385 227 H HN 0.019 nan 8.280 nan 0.000 0.504 228 L N -0.069 121.122 121.223 -0.053 0.000 2.873 228 L HA 0.334 4.672 4.340 -0.003 0.000 0.236 228 L C 1.608 178.517 176.870 0.064 0.000 1.375 228 L CA 0.055 54.803 54.840 -0.153 0.000 1.239 228 L CB -0.174 41.542 42.059 -0.573 0.000 1.603 228 L HN -0.170 nan 8.230 nan 0.000 0.430 229 R N 1.757 122.307 120.500 0.084 0.000 2.088 229 R HA 0.104 4.442 4.340 -0.003 0.000 0.232 229 R C 1.109 177.469 176.300 0.102 0.000 1.136 229 R CA 1.497 57.638 56.100 0.067 0.000 0.926 229 R CB -0.612 29.712 30.300 0.039 0.000 0.837 229 R HN 0.685 nan 8.270 nan 0.000 0.429 230 G N -1.465 107.414 108.800 0.132 0.000 2.370 230 G HA2 0.529 4.488 3.960 -0.003 0.000 0.317 230 G HA3 0.529 4.488 3.960 -0.003 0.000 0.317 230 G C -1.303 173.742 174.900 0.242 0.000 1.162 230 G CA -0.225 44.953 45.100 0.129 0.000 0.922 230 G HN 0.139 nan 8.290 nan 0.000 0.454 231 F N 0.766 120.718 119.950 0.004 0.000 2.725 231 F HA 0.426 4.953 4.527 0.000 0.000 0.309 231 F C 0.550 176.354 175.800 0.007 0.000 1.132 231 F CA -0.614 57.390 58.000 0.007 0.000 0.957 231 F CB 1.789 40.797 39.000 0.014 0.000 1.286 231 F HN 0.729 nan 8.300 nan 0.000 0.440 232 T N 0.332 114.883 114.554 -0.005 0.000 2.795 232 T HA 0.142 4.490 4.350 -0.003 0.000 0.314 232 T C 0.870 175.667 174.700 0.163 0.000 1.069 232 T CA 0.251 62.377 62.100 0.044 0.000 1.071 232 T CB 1.258 70.103 68.868 -0.038 0.000 0.988 232 T HN 0.895 nan 8.240 nan 0.000 0.543 233 K N 0.358 120.813 120.400 0.093 0.000 2.078 233 K HA -0.041 4.277 4.320 -0.003 0.000 0.203 233 K C 1.463 178.111 176.600 0.079 0.000 1.043 233 K CA 0.768 57.105 56.287 0.084 0.000 0.960 233 K CB -0.180 32.351 32.500 0.051 0.000 0.761 233 K HN 0.599 nan 8.250 nan 0.000 0.448 234 D N 0.998 121.434 120.400 0.061 0.000 2.378 234 D HA -0.093 4.545 4.640 -0.003 0.000 0.222 234 D C 1.506 177.848 176.300 0.071 0.000 0.980 234 D CA 0.679 54.710 54.000 0.052 0.000 0.907 234 D CB 0.350 41.171 40.800 0.034 0.000 0.899 234 D HN 0.321 nan 8.370 nan 0.000 0.527 235 E N -0.145 120.124 120.200 0.114 0.000 2.307 235 E HA 0.001 4.349 4.350 -0.003 0.000 0.195 235 E C 2.072 178.791 176.600 0.199 0.000 0.975 235 E CA 0.031 56.533 56.400 0.169 0.000 0.878 235 E CB 0.610 30.438 29.700 0.213 0.000 0.845 235 E HN 0.038 nan 8.360 nan 0.000 0.488 236 V N 1.489 121.522 119.914 0.198 0.000 2.307 236 V HA -0.236 3.882 4.120 -0.003 0.000 0.245 236 V C 2.400 178.508 176.094 0.023 0.000 1.045 236 V CA 1.387 63.732 62.300 0.076 0.000 1.024 236 V CB -0.338 31.534 31.823 0.082 0.000 0.651 236 V HN 0.223 nan 8.190 nan 0.000 0.449 237 I N -0.483 120.111 120.570 0.040 0.000 2.286 237 I HA -0.227 3.941 4.170 -0.003 0.000 0.248 237 I C 2.705 178.833 176.117 0.019 0.000 1.115 237 I CA 1.524 62.837 61.300 0.022 0.000 1.392 237 I CB -0.484 37.531 38.000 0.025 0.000 1.065 237 I HN 0.199 nan 8.210 nan 0.000 0.418 238 R N 0.945 121.465 120.500 0.033 0.000 2.081 238 R HA -0.194 4.144 4.340 -0.003 0.000 0.235 238 R C 2.315 178.625 176.300 0.017 0.000 1.131 238 R CA 1.591 57.709 56.100 0.029 0.000 0.960 238 R CB -0.200 30.127 30.300 0.046 0.000 0.856 238 R HN 0.253 nan 8.270 nan 0.000 0.436 239 L N 1.065 122.294 121.223 0.011 0.000 2.179 239 L HA -0.049 4.289 4.340 -0.003 0.000 0.208 239 L C 2.071 178.916 176.870 -0.042 0.000 1.096 239 L CA 1.599 56.427 54.840 -0.020 0.000 0.779 239 L CB -0.093 41.930 42.059 -0.060 0.000 0.922 239 L HN 0.023 nan 8.230 nan 0.000 0.443 240 K N -1.176 119.200 120.400 -0.040 0.000 2.103 240 K HA -0.187 4.132 4.320 -0.003 0.000 0.204 240 K C 2.062 178.648 176.600 -0.022 0.000 1.052 240 K CA 1.129 57.393 56.287 -0.037 0.000 0.945 240 K CB 0.021 32.502 32.500 -0.031 0.000 0.722 240 K HN 0.205 nan 8.250 nan 0.000 0.443 241 Q N 1.713 121.505 119.800 -0.012 0.000 2.123 241 Q HA -0.108 4.231 4.340 -0.003 0.000 0.199 241 Q C 1.745 177.738 176.000 -0.011 0.000 0.966 241 Q CA 1.587 57.386 55.803 -0.006 0.000 0.845 241 Q CB 0.050 28.789 28.738 0.001 0.000 0.907 241 Q HN 0.088 nan 8.270 nan 0.000 0.439 242 K N -0.048 120.344 120.400 -0.013 0.000 2.032 242 K HA -0.198 4.120 4.320 -0.003 0.000 0.209 242 K C 2.225 178.806 176.600 -0.032 0.000 1.048 242 K CA 1.415 57.691 56.287 -0.018 0.000 0.927 242 K CB -0.220 32.272 32.500 -0.014 0.000 0.712 242 K HN 0.161 nan 8.250 nan 0.000 0.441 243 R N 0.738 121.215 120.500 -0.038 0.000 2.096 243 R HA -0.230 4.108 4.340 -0.003 0.000 0.240 243 R C 2.340 178.609 176.300 -0.051 0.000 1.139 243 R CA 2.036 58.106 56.100 -0.050 0.000 0.952 243 R CB -0.263 30.005 30.300 -0.052 0.000 0.854 243 R HN 0.054 nan 8.270 nan 0.000 0.436 244 R N 0.303 120.785 120.500 -0.030 0.000 2.073 244 R HA -0.069 4.269 4.340 -0.003 0.000 0.234 244 R C 2.112 178.395 176.300 -0.028 0.000 1.134 244 R CA 2.549 58.642 56.100 -0.013 0.000 0.952 244 R CB -1.017 29.289 30.300 0.010 0.000 0.850 244 R HN 0.236 nan 8.270 nan 0.000 0.433 245 T N 1.666 116.204 114.554 -0.027 0.000 2.665 245 T HA -0.128 4.221 4.350 -0.003 0.000 0.268 245 T C 1.523 176.183 174.700 -0.067 0.000 1.035 245 T CA 1.397 63.477 62.100 -0.033 0.000 1.151 245 T CB -0.214 68.640 68.868 -0.023 0.000 0.862 245 T HN 0.051 nan 8.240 nan 0.000 0.438 246 L N 0.972 122.147 121.223 -0.080 0.000 2.083 246 L HA -0.047 4.292 4.340 -0.003 0.000 0.209 246 L C 2.403 179.158 176.870 -0.192 0.000 1.083 246 L CA 1.785 56.560 54.840 -0.109 0.000 0.752 246 L CB -0.911 41.094 42.059 -0.090 0.000 0.899 246 L HN 0.327 nan 8.230 nan 0.000 0.433 247 K N -0.428 119.827 120.400 -0.242 0.000 2.025 247 K HA -0.129 4.189 4.320 -0.003 0.000 0.207 247 K C 1.788 177.920 176.600 -0.779 0.000 1.049 247 K CA 0.953 56.928 56.287 -0.519 0.000 0.933 247 K CB -0.117 32.145 32.500 -0.397 0.000 0.714 247 K HN 0.299 nan 8.250 nan 0.000 0.438 248 N N 1.195 119.716 118.700 -0.298 0.000 2.192 248 N HA -0.187 4.551 4.740 -0.003 0.000 0.188 248 N C 1.706 177.166 175.510 -0.083 0.000 1.013 248 N CA 0.976 54.007 53.050 -0.031 0.000 0.863 248 N CB -0.216 38.307 38.487 0.060 0.000 0.990 248 N HN 0.218 nan 8.380 nan 0.000 0.430 249 R N 0.247 120.663 120.500 -0.140 0.000 2.081 249 R HA -0.068 4.270 4.340 -0.003 0.000 0.235 249 R C 2.121 178.332 176.300 -0.149 0.000 1.131 249 R CA 1.598 57.629 56.100 -0.114 0.000 0.960 249 R CB -0.475 29.765 30.300 -0.100 0.000 0.856 249 R HN 0.239 nan 8.270 nan 0.000 0.436 250 G N -0.572 108.087 108.800 -0.235 0.000 2.394 250 G HA2 -0.234 3.724 3.960 -0.003 0.000 0.215 250 G HA3 -0.234 3.724 3.960 -0.003 0.000 0.215 250 G C 0.896 175.713 174.900 -0.138 0.000 1.165 250 G CA 0.438 45.406 45.100 -0.219 0.000 0.784 250 G HN 0.288 nan 8.290 nan 0.000 0.535 251 Y N 1.481 121.737 120.300 -0.073 0.000 2.165 251 Y HA -0.021 4.527 4.550 -0.004 0.000 0.286 251 Y C 3.110 178.954 175.900 -0.093 0.000 1.155 251 Y CA 0.266 58.324 58.100 -0.070 0.000 1.164 251 Y CB -1.045 37.386 38.460 -0.049 0.000 0.978 251 Y HN 0.265 nan 8.280 nan 0.000 0.513 252 A N -0.226 122.622 122.820 0.046 0.000 1.933 252 A HA -0.240 4.078 4.320 -0.003 0.000 0.218 252 A C 2.203 179.700 177.584 -0.144 0.000 1.175 252 A CA 1.695 53.713 52.037 -0.032 0.000 0.628 252 A CB -0.728 18.250 19.000 -0.036 0.000 0.814 252 A HN 0.527 nan 8.150 nan 0.000 0.444 253 Q N -0.342 119.308 119.800 -0.250 0.000 2.050 253 Q HA -0.128 4.210 4.340 -0.003 0.000 0.202 253 Q C 2.508 178.122 176.000 -0.643 0.000 0.980 253 Q CA 1.764 57.206 55.803 -0.602 0.000 0.840 253 Q CB -0.179 28.180 28.738 -0.631 0.000 0.898 253 Q HN 0.674 nan 8.270 nan 0.000 0.424 254 S N 0.254 115.791 115.700 -0.270 0.000 2.353 254 S HA -0.244 4.224 4.470 -0.003 0.000 0.222 254 S C 2.061 176.633 174.600 -0.046 0.000 1.035 254 S CA 1.148 59.294 58.200 -0.090 0.000 1.025 254 S CB -0.718 62.491 63.200 0.014 0.000 0.902 254 S HN 0.522 nan 8.310 nan 0.000 0.440 255 C N 2.222 121.496 119.300 -0.043 0.000 2.367 255 C HA -0.170 4.289 4.460 -0.003 0.000 0.276 255 C C 2.855 177.843 174.990 -0.003 0.000 1.195 255 C CA 1.282 60.291 59.018 -0.015 0.000 1.756 255 C CB -1.295 26.436 27.740 -0.015 0.000 2.046 255 C HN 0.545 nan 8.230 nan 0.000 0.453 256 R N -1.323 119.147 120.500 -0.049 0.000 2.070 256 R HA -0.126 4.212 4.340 -0.003 0.000 0.233 256 R C 2.245 178.640 176.300 0.159 0.000 1.137 256 R CA 2.067 58.177 56.100 0.017 0.000 0.945 256 R CB -0.666 29.612 30.300 -0.038 0.000 0.845 256 R HN 0.584 nan 8.270 nan 0.000 0.430 257 Y N 1.074 121.391 120.300 0.027 0.000 2.181 257 Y HA -0.138 4.409 4.550 -0.005 0.000 0.288 257 Y C 2.153 178.070 175.900 0.027 0.000 1.146 257 Y CA 0.756 58.869 58.100 0.023 0.000 1.164 257 Y CB -0.567 37.900 38.460 0.012 0.000 0.982 257 Y HN 0.004 nan 8.280 nan 0.000 0.515 258 K N 0.225 120.735 120.400 0.183 0.000 2.097 258 K HA -0.186 4.132 4.320 -0.003 0.000 0.206 258 K C 2.198 178.857 176.600 0.098 0.000 1.049 258 K CA 1.670 58.023 56.287 0.110 0.000 0.933 258 K CB -0.166 32.376 32.500 0.070 0.000 0.717 258 K HN 0.385 nan 8.250 nan 0.000 0.442 259 R N 0.775 121.334 120.500 0.099 0.000 2.153 259 R HA -0.046 4.293 4.340 -0.003 0.000 0.218 259 R C 2.077 178.445 176.300 0.114 0.000 1.072 259 R CA 1.128 57.280 56.100 0.087 0.000 0.990 259 R CB -0.551 29.787 30.300 0.064 0.000 0.889 259 R HN 0.123 nan 8.270 nan 0.000 0.452 260 V N -0.911 119.094 119.914 0.151 0.000 2.548 260 V HA -0.102 4.016 4.120 -0.003 0.000 0.249 260 V C 1.921 178.201 176.094 0.309 0.000 1.055 260 V CA 1.259 63.687 62.300 0.214 0.000 1.065 260 V CB -0.459 31.495 31.823 0.219 0.000 0.681 260 V HN 0.311 nan 8.190 nan 0.000 0.462 261 Q N -0.276 119.636 119.800 0.187 0.000 2.172 261 Q HA -0.133 4.205 4.340 -0.003 0.000 0.200 261 Q C 2.446 178.548 176.000 0.170 0.000 0.964 261 Q CA 1.661 57.554 55.803 0.150 0.000 0.855 261 Q CB -0.168 28.608 28.738 0.063 0.000 0.918 261 Q HN 0.751 nan 8.270 nan 0.000 0.444 262 Q N 0.844 120.725 119.800 0.135 0.000 2.119 262 Q HA -0.180 4.158 4.340 -0.003 0.000 0.201 262 Q C 1.975 178.058 176.000 0.139 0.000 0.972 262 Q CA 1.066 56.947 55.803 0.129 0.000 0.847 262 Q CB 0.116 28.906 28.738 0.086 0.000 0.903 262 Q HN 0.160 nan 8.270 nan 0.000 0.433 263 K N -0.599 119.868 120.400 0.112 0.000 2.026 263 K HA -0.214 4.104 4.320 -0.003 0.000 0.208 263 K C 1.695 178.294 176.600 -0.001 0.000 1.048 263 K CA 1.744 58.051 56.287 0.033 0.000 0.929 263 K CB -0.104 32.389 32.500 -0.013 0.000 0.713 263 K HN 0.306 nan 8.250 nan 0.000 0.439 264 H N -1.368 117.738 119.070 0.061 0.000 2.387 264 H HA -0.115 4.439 4.556 -0.002 0.000 0.299 264 H C 2.035 177.409 175.328 0.077 0.000 1.090 264 H CA 1.964 58.046 56.048 0.056 0.000 1.332 264 H CB -0.197 29.596 29.762 0.051 0.000 1.386 264 H HN 0.379 nan 8.280 nan 0.000 0.516 265 H N 0.130 119.274 119.070 0.123 0.000 2.353 265 H HA -0.062 4.493 4.556 -0.002 0.000 0.300 265 H C 2.121 177.472 175.328 0.038 0.000 1.090 265 H CA 1.284 57.373 56.048 0.068 0.000 1.327 265 H CB -0.350 29.444 29.762 0.053 0.000 1.383 265 H HN 0.242 nan 8.280 nan 0.000 0.508 266 L N 0.058 121.298 121.223 0.028 0.000 2.083 266 L HA -0.168 4.171 4.340 -0.003 0.000 0.209 266 L C 2.330 179.160 176.870 -0.067 0.000 1.083 266 L CA 1.633 56.449 54.840 -0.041 0.000 0.752 266 L CB -0.228 41.833 42.059 0.003 0.000 0.899 266 L HN 0.422 nan 8.230 nan 0.000 0.433 267 E N -0.607 119.564 120.200 -0.048 0.000 2.106 267 E HA -0.185 4.164 4.350 -0.003 0.000 0.192 267 E C 1.859 178.429 176.600 -0.051 0.000 0.984 267 E CA 0.858 57.226 56.400 -0.053 0.000 0.806 267 E CB 0.064 29.721 29.700 -0.072 0.000 0.750 267 E HN 0.436 nan 8.360 nan 0.000 0.458 268 N N 0.882 119.548 118.700 -0.057 0.000 2.142 268 N HA -0.137 4.601 4.740 -0.003 0.000 0.186 268 N C 1.510 176.957 175.510 -0.106 0.000 1.023 268 N CA 0.936 53.946 53.050 -0.066 0.000 0.852 268 N CB -0.100 38.349 38.487 -0.064 0.000 0.998 268 N HN 0.232 nan 8.380 nan 0.000 0.424 269 E N 0.867 120.959 120.200 -0.181 0.000 2.058 269 E HA -0.179 4.169 4.350 -0.003 0.000 0.194 269 E C 1.846 178.393 176.600 -0.088 0.000 0.997 269 E CA 1.001 57.302 56.400 -0.164 0.000 0.801 269 E CB -0.018 29.560 29.700 -0.203 0.000 0.746 269 E HN 0.297 nan 8.360 nan 0.000 0.450 270 K N 0.167 120.524 120.400 -0.072 0.000 2.063 270 K HA -0.152 4.166 4.320 -0.003 0.000 0.208 270 K C 2.215 178.792 176.600 -0.038 0.000 1.048 270 K CA 1.613 57.873 56.287 -0.046 0.000 0.928 270 K CB -0.043 32.433 32.500 -0.040 0.000 0.713 270 K HN 0.053 nan 8.250 nan 0.000 0.442 271 T N 1.059 115.590 114.554 -0.039 0.000 2.708 271 T HA -0.160 4.188 4.350 -0.003 0.000 0.266 271 T C 1.790 176.474 174.700 -0.026 0.000 1.037 271 T CA 1.322 63.405 62.100 -0.027 0.000 1.146 271 T CB -0.116 68.739 68.868 -0.022 0.000 0.865 271 T HN 0.349 nan 8.240 nan 0.000 0.435 272 Q N 0.189 119.969 119.800 -0.034 0.000 2.096 272 Q HA -0.039 4.299 4.340 -0.003 0.000 0.204 272 Q C 2.396 178.382 176.000 -0.023 0.000 0.982 272 Q CA 1.195 56.982 55.803 -0.028 0.000 0.850 272 Q CB -0.329 28.387 28.738 -0.036 0.000 0.901 272 Q HN 0.489 nan 8.270 nan 0.000 0.422 273 L N 0.055 121.262 121.223 -0.027 0.000 2.109 273 L HA -0.150 4.188 4.340 -0.003 0.000 0.207 273 L C 2.282 179.143 176.870 -0.015 0.000 1.086 273 L CA 0.728 55.556 54.840 -0.020 0.000 0.760 273 L CB -0.389 41.657 42.059 -0.022 0.000 0.910 273 L HN 0.259 nan 8.230 nan 0.000 0.437 274 I N -0.302 120.258 120.570 -0.016 0.000 2.264 274 I HA -0.322 3.846 4.170 -0.003 0.000 0.248 274 I C 2.600 178.711 176.117 -0.010 0.000 1.111 274 I CA 1.374 62.667 61.300 -0.013 0.000 1.382 274 I CB -0.305 37.687 38.000 -0.013 0.000 1.060 274 I HN 0.414 nan 8.210 nan 0.000 0.418 275 Q N 0.353 120.147 119.800 -0.010 0.000 2.046 275 Q HA -0.253 4.085 4.340 -0.003 0.000 0.200 275 Q C 2.229 178.226 176.000 -0.006 0.000 0.975 275 Q CA 1.444 57.243 55.803 -0.007 0.000 0.836 275 Q CB -0.145 28.588 28.738 -0.007 0.000 0.896 275 Q HN 0.568 nan 8.270 nan 0.000 0.428 276 Q N -0.186 119.610 119.800 -0.006 0.000 2.226 276 Q HA -0.122 4.216 4.340 -0.003 0.000 0.204 276 Q C 2.118 178.116 176.000 -0.004 0.000 0.975 276 Q CA 1.112 56.912 55.803 -0.004 0.000 0.866 276 Q CB 0.062 28.797 28.738 -0.005 0.000 0.915 276 Q HN 0.183 nan 8.270 nan 0.000 0.440 277 V N 0.564 120.476 119.914 -0.005 0.000 2.358 277 V HA -0.238 3.880 4.120 -0.003 0.000 0.246 277 V C 2.046 178.139 176.094 -0.003 0.000 1.047 277 V CA 1.898 64.195 62.300 -0.004 0.000 1.035 277 V CB -0.372 31.448 31.823 -0.005 0.000 0.658 277 V HN 0.287 nan 8.190 nan 0.000 0.452 278 E N 0.186 120.384 120.200 -0.003 0.000 2.085 278 E HA -0.223 4.126 4.350 -0.003 0.000 0.194 278 E C 2.342 178.941 176.600 -0.001 0.000 0.994 278 E CA 1.496 57.895 56.400 -0.002 0.000 0.801 278 E CB -0.214 29.484 29.700 -0.003 0.000 0.743 278 E HN 0.651 nan 8.360 nan 0.000 0.453 279 Q N -0.311 119.488 119.800 -0.001 0.000 2.084 279 Q HA -0.134 4.205 4.340 -0.003 0.000 0.202 279 Q C 2.425 178.426 176.000 0.001 0.000 0.978 279 Q CA 1.179 56.982 55.803 0.000 0.000 0.844 279 Q CB -0.177 28.561 28.738 0.000 0.000 0.898 279 Q HN 0.350 nan 8.270 nan 0.000 0.426 280 L N 0.685 121.908 121.223 0.001 0.000 2.056 280 L HA -0.177 4.161 4.340 -0.003 0.000 0.207 280 L C 2.437 179.309 176.870 0.002 0.000 1.078 280 L CA 1.175 56.016 54.840 0.002 0.000 0.749 280 L CB -0.306 41.754 42.059 0.001 0.000 0.901 280 L HN 0.159 nan 8.230 nan 0.000 0.433 281 K N -0.339 120.062 120.400 0.001 0.000 2.057 281 K HA -0.226 4.092 4.320 -0.003 0.000 0.207 281 K C 2.186 178.787 176.600 0.002 0.000 1.049 281 K CA 1.404 57.691 56.287 0.001 0.000 0.931 281 K CB -0.101 32.399 32.500 0.000 0.000 0.714 281 K HN 0.341 nan 8.250 nan 0.000 0.440 282 Q N 0.443 120.244 119.800 0.002 0.000 2.061 282 Q HA -0.243 4.096 4.340 -0.003 0.000 0.204 282 Q C 2.139 178.142 176.000 0.004 0.000 0.984 282 Q CA 1.723 57.528 55.803 0.002 0.000 0.846 282 Q CB -0.029 28.710 28.738 0.002 0.000 0.902 282 Q HN 0.343 nan 8.270 nan 0.000 0.421 283 E N -0.172 120.031 120.200 0.005 0.000 2.110 283 E HA -0.182 4.166 4.350 -0.003 0.000 0.193 283 E C 1.941 178.546 176.600 0.010 0.000 0.988 283 E CA 1.107 57.512 56.400 0.008 0.000 0.804 283 E CB 0.136 29.840 29.700 0.008 0.000 0.745 283 E HN 0.119 nan 8.360 nan 0.000 0.458 284 V N 1.026 120.945 119.914 0.008 0.000 2.255 284 V HA -0.301 3.817 4.120 -0.003 0.000 0.247 284 V C 2.538 178.637 176.094 0.009 0.000 1.051 284 V CA 2.142 64.447 62.300 0.008 0.000 1.018 284 V CB -0.627 31.200 31.823 0.006 0.000 0.641 284 V HN 0.497 nan 8.190 nan 0.000 0.445 285 S N -0.081 115.623 115.700 0.006 0.000 2.428 285 S HA -0.213 4.255 4.470 -0.003 0.000 0.230 285 S C 2.049 176.653 174.600 0.006 0.000 1.014 285 S CA 1.348 59.551 58.200 0.005 0.000 0.957 285 S CB -0.477 62.724 63.200 0.002 0.000 0.784 285 S HN 0.556 nan 8.310 nan 0.000 0.499 286 R N 0.907 121.412 120.500 0.008 0.000 2.066 286 R HA 0.081 4.420 4.340 -0.003 0.000 0.232 286 R C 2.254 178.565 176.300 0.018 0.000 1.131 286 R CA 1.482 57.587 56.100 0.009 0.000 0.955 286 R CB -0.439 29.867 30.300 0.010 0.000 0.851 286 R HN 0.458 nan 8.270 nan 0.000 0.432 287 L N 0.010 121.247 121.223 0.024 0.000 2.056 287 L HA -0.069 4.269 4.340 -0.003 0.000 0.207 287 L C 2.694 179.587 176.870 0.039 0.000 1.078 287 L CA 1.176 56.038 54.840 0.037 0.000 0.749 287 L CB -0.486 41.592 42.059 0.032 0.000 0.901 287 L HN 0.280 nan 8.230 nan 0.000 0.433 288 A N 0.074 122.910 122.820 0.026 0.000 1.940 288 A HA -0.213 4.105 4.320 -0.003 0.000 0.219 288 A C 2.412 180.008 177.584 0.021 0.000 1.176 288 A CA 1.562 53.613 52.037 0.023 0.000 0.631 288 A CB -0.462 18.547 19.000 0.014 0.000 0.814 288 A HN 0.320 nan 8.150 nan 0.000 0.446 289 R N -0.641 119.865 120.500 0.011 0.000 2.090 289 R HA -0.079 4.259 4.340 -0.003 0.000 0.228 289 R C 2.081 178.373 176.300 -0.013 0.000 1.110 289 R CA 1.426 57.523 56.100 -0.004 0.000 0.973 289 R CB -0.246 30.046 30.300 -0.013 0.000 0.869 289 R HN 0.676 nan 8.270 nan 0.000 0.440 290 E N 0.165 120.370 120.200 0.008 0.000 2.106 290 E HA -0.178 4.170 4.350 -0.003 0.000 0.192 290 E C 2.061 178.734 176.600 0.122 0.000 0.984 290 E CA 0.655 57.063 56.400 0.015 0.000 0.806 290 E CB -0.020 29.736 29.700 0.093 0.000 0.750 290 E HN 0.199 nan 8.360 nan 0.000 0.458 291 R N 1.131 121.706 120.500 0.126 0.000 2.070 291 R HA -0.187 4.151 4.340 -0.003 0.000 0.233 291 R C 1.460 177.821 176.300 0.101 0.000 1.137 291 R CA 1.959 58.142 56.100 0.138 0.000 0.945 291 R CB -0.095 30.252 30.300 0.078 0.000 0.845 291 R HN 0.075 nan 8.270 nan 0.000 0.430 292 D N 0.429 120.856 120.400 0.046 0.000 2.104 292 D HA -0.159 4.479 4.640 -0.003 0.000 0.194 292 D C 1.783 178.085 176.300 0.004 0.000 0.994 292 D CA 1.665 55.678 54.000 0.022 0.000 0.830 292 D CB -0.397 40.406 40.800 0.004 0.000 0.959 292 D HN 0.411 nan 8.370 nan 0.000 0.452 293 A N 0.242 123.034 122.820 -0.046 0.000 1.865 293 A HA -0.221 4.097 4.320 -0.003 0.000 0.217 293 A C 2.076 179.600 177.584 -0.100 0.000 1.191 293 A CA 1.264 53.227 52.037 -0.123 0.000 0.623 293 A CB -1.188 17.663 19.000 -0.247 0.000 0.826 293 A HN 0.239 nan 8.150 nan 0.000 0.444 294 Y N 0.017 120.317 120.300 -0.000 0.000 2.421 294 Y HA -0.120 4.428 4.550 -0.003 0.000 0.292 294 Y C 2.357 178.256 175.900 -0.000 0.000 1.136 294 Y CA 1.523 59.623 58.100 -0.000 0.000 1.255 294 Y CB -0.173 38.286 38.460 -0.000 0.000 0.991 294 Y HN 0.376 nan 8.280 nan 0.000 0.552 295 K N -0.158 120.326 120.400 0.140 0.000 2.021 295 K HA -0.094 4.224 4.320 -0.003 0.000 0.205 295 K C 2.021 178.652 176.600 0.051 0.000 1.047 295 K CA 1.243 57.579 56.287 0.081 0.000 0.943 295 K CB -0.320 32.215 32.500 0.058 0.000 0.725 295 K HN 0.082 nan 8.250 nan 0.000 0.439 296 V N 2.290 122.223 119.914 0.032 0.000 2.332 296 V HA -0.266 3.852 4.120 -0.003 0.000 0.248 296 V C 2.473 178.578 176.094 0.018 0.000 1.055 296 V CA 2.025 64.334 62.300 0.015 0.000 1.038 296 V CB -0.456 31.366 31.823 -0.002 0.000 0.651 296 V HN 0.423 nan 8.190 nan 0.000 0.450 297 K N -0.398 120.017 120.400 0.025 0.000 2.147 297 K HA -0.152 4.166 4.320 -0.003 0.000 0.205 297 K C 2.302 178.929 176.600 0.045 0.000 1.049 297 K CA 1.640 57.947 56.287 0.033 0.000 0.936 297 K CB -0.087 32.439 32.500 0.044 0.000 0.722 297 K HN 0.466 nan 8.250 nan 0.000 0.446 298 S N 0.971 116.705 115.700 0.057 0.000 2.357 298 S HA -0.081 4.387 4.470 -0.003 0.000 0.221 298 S C 1.517 176.135 174.600 0.029 0.000 1.031 298 S CA 1.052 59.279 58.200 0.046 0.000 0.982 298 S CB -0.087 63.143 63.200 0.049 0.000 0.853 298 S HN 0.387 nan 8.310 nan 0.000 0.458 299 E N 1.061 121.276 120.200 0.026 0.000 2.153 299 E HA -0.141 4.207 4.350 -0.003 0.000 0.194 299 E C 2.032 178.640 176.600 0.014 0.000 0.988 299 E CA 0.794 57.204 56.400 0.017 0.000 0.811 299 E CB -0.051 29.658 29.700 0.015 0.000 0.746 299 E HN 0.356 nan 8.360 nan 0.000 0.466 300 K N 0.796 121.204 120.400 0.014 0.000 2.057 300 K HA -0.076 4.242 4.320 -0.003 0.000 0.206 300 K C 2.071 178.678 176.600 0.012 0.000 1.050 300 K CA 0.661 56.955 56.287 0.011 0.000 0.935 300 K CB 0.073 32.578 32.500 0.009 0.000 0.715 300 K HN 0.080 nan 8.250 nan 0.000 0.439 301 L N 0.181 121.414 121.223 0.016 0.000 2.141 301 L HA -0.115 4.223 4.340 -0.003 0.000 0.209 301 L C 2.463 179.340 176.870 0.012 0.000 1.094 301 L CA 0.968 55.817 54.840 0.015 0.000 0.763 301 L CB -0.408 41.663 42.059 0.020 0.000 0.908 301 L HN 0.260 nan 8.230 nan 0.000 0.437 302 A N 0.143 122.970 122.820 0.012 0.000 1.930 302 A HA -0.183 4.135 4.320 -0.003 0.000 0.217 302 A C 2.016 179.605 177.584 0.008 0.000 1.175 302 A CA 1.545 53.587 52.037 0.010 0.000 0.627 302 A CB -0.423 18.582 19.000 0.010 0.000 0.815 302 A HN 0.410 nan 8.150 nan 0.000 0.443 303 N N 0.616 119.321 118.700 0.008 0.000 2.039 303 N HA -0.109 4.629 4.740 -0.003 0.000 0.193 303 N C 1.899 177.413 175.510 0.005 0.000 1.044 303 N CA 1.739 54.793 53.050 0.006 0.000 0.847 303 N CB -0.755 37.736 38.487 0.006 0.000 1.030 303 N HN 0.390 nan 8.380 nan 0.000 0.422 304 S N -0.590 115.113 115.700 0.006 0.000 2.420 304 S HA -0.050 4.418 4.470 -0.003 0.000 0.237 304 S C 1.543 176.146 174.600 0.005 0.000 1.023 304 S CA 1.353 59.556 58.200 0.005 0.000 0.991 304 S CB -0.369 62.835 63.200 0.006 0.000 0.792 304 S HN 0.713 nan 8.310 nan 0.000 0.488 305 G N 0.530 109.334 108.800 0.005 0.000 2.179 305 G HA2 -0.219 3.739 3.960 -0.003 0.000 0.220 305 G HA3 -0.219 3.739 3.960 -0.003 0.000 0.220 305 G C 0.136 175.039 174.900 0.005 0.000 0.990 305 G CA -0.182 44.921 45.100 0.005 0.000 0.646 305 G HN 0.519 nan 8.290 nan 0.000 0.517 306 R N 0.000 120.504 120.500 0.006 0.000 2.786 306 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 306 R CA 0.000 56.104 56.100 0.007 0.000 0.921 306 R CB 0.000 30.303 30.300 0.005 0.000 0.687 306 R HN 0.000 nan 8.270 nan 0.000 0.535