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 3iv1_1_D DATA FIRST_RESID 227 DATA SEQUENCE GSSLISAVSD KLRWRXKEEX DRAQAELNAL KRTEEDLKKG HQKLEEXVTR DATA SEQUENCE LDQEVAEVDK NIELLKKKDE ELSSALEK 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 227 G HA2 0.000 nan 3.960 nan 0.000 0.000 227 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 227 G C 0.000 174.898 174.900 -0.004 0.000 0.000 227 G CA 0.000 45.098 45.100 -0.003 0.000 0.000 228 S N -0.706 114.992 115.700 -0.003 0.000 2.499 228 S HA 0.551 5.021 4.470 -0.000 0.000 0.279 228 S C 1.192 175.790 174.600 -0.004 0.000 1.219 228 S CA 0.325 58.523 58.200 -0.004 0.000 1.062 228 S CB 0.888 64.086 63.200 -0.004 0.000 0.978 228 S HN 1.576 nan 8.310 nan 0.000 0.489 229 S N 5.131 120.827 115.700 -0.006 0.000 2.588 229 S HA 0.252 4.722 4.470 -0.000 0.000 0.245 229 S C 1.246 175.842 174.600 -0.007 0.000 1.021 229 S CA -0.498 57.698 58.200 -0.006 0.000 1.006 229 S CB -0.384 62.812 63.200 -0.008 0.000 0.830 229 S HN 0.705 nan 8.310 nan 0.000 0.468 230 L N 0.564 121.783 121.223 -0.006 0.000 2.027 230 L HA -0.006 4.334 4.340 -0.000 0.000 0.206 230 L C 2.391 179.259 176.870 -0.003 0.000 1.074 230 L CA 1.380 56.217 54.840 -0.006 0.000 0.745 230 L CB -0.696 41.359 42.059 -0.006 0.000 0.898 230 L HN 0.347 nan 8.230 nan 0.000 0.433 231 I N 0.114 120.684 120.570 -0.000 0.000 2.163 231 I HA -0.314 3.856 4.170 -0.000 0.000 0.243 231 I C 2.881 179.001 176.117 0.004 0.000 1.085 231 I CA 1.777 63.078 61.300 0.003 0.000 1.347 231 I CB -0.346 37.656 38.000 0.003 0.000 1.044 231 I HN 0.390 nan 8.210 nan 0.000 0.408 232 S N 1.241 116.943 115.700 0.003 0.000 2.383 232 S HA -0.126 4.344 4.470 -0.000 0.000 0.227 232 S C 2.237 176.839 174.600 0.003 0.000 1.026 232 S CA 0.845 59.048 58.200 0.004 0.000 0.981 232 S CB -0.541 62.660 63.200 0.003 0.000 0.818 232 S HN 0.400 nan 8.310 nan 0.000 0.472 233 A N 1.489 124.306 122.820 -0.004 0.000 1.877 233 A HA 0.067 4.387 4.320 -0.000 0.000 0.216 233 A C 2.455 180.035 177.584 -0.006 0.000 1.186 233 A CA 1.661 53.691 52.037 -0.013 0.000 0.620 233 A CB -1.206 17.781 19.000 -0.021 0.000 0.822 233 A HN 0.451 nan 8.150 nan 0.000 0.443 234 V N -0.588 119.327 119.914 0.000 0.000 2.343 234 V HA -0.197 3.923 4.120 -0.000 0.000 0.247 234 V C 2.841 178.949 176.094 0.023 0.000 1.051 234 V CA 2.347 64.652 62.300 0.009 0.000 1.036 234 V CB -0.465 31.363 31.823 0.008 0.000 0.654 234 V HN 0.657 nan 8.190 nan 0.000 0.451 235 S N -0.570 115.143 115.700 0.022 0.000 2.368 235 S HA -0.198 4.272 4.470 -0.000 0.000 0.224 235 S C 1.730 176.356 174.600 0.044 0.000 1.029 235 S CA 1.682 59.900 58.200 0.030 0.000 0.988 235 S CB -0.373 62.840 63.200 0.022 0.000 0.838 235 S HN 0.654 nan 8.310 nan 0.000 0.462 236 D N 1.155 121.579 120.400 0.039 0.000 2.117 236 D HA -0.084 4.556 4.640 -0.000 0.000 0.197 236 D C 1.944 178.302 176.300 0.097 0.000 0.987 236 D CA 0.986 55.019 54.000 0.056 0.000 0.829 236 D CB -0.316 40.500 40.800 0.027 0.000 0.961 236 D HN 0.435 nan 8.370 nan 0.000 0.460 237 K N 0.125 120.566 120.400 0.068 0.000 2.032 237 K HA -0.155 4.165 4.320 -0.000 0.000 0.209 237 K C 2.084 178.802 176.600 0.198 0.000 1.048 237 K CA 0.704 57.049 56.287 0.098 0.000 0.927 237 K CB -0.228 32.288 32.500 0.027 0.000 0.712 237 K HN 0.019 nan 8.250 nan 0.000 0.441 238 L N 1.601 122.899 121.223 0.126 0.000 2.046 238 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 238 L C 2.351 179.289 176.870 0.112 0.000 1.077 238 L CA 1.641 56.547 54.840 0.109 0.000 0.747 238 L CB -0.443 41.655 42.059 0.065 0.000 0.896 238 L HN 0.124 nan 8.230 nan 0.000 0.432 239 R N -1.794 118.774 120.500 0.113 0.000 2.081 239 R HA -0.244 4.096 4.340 -0.000 0.000 0.235 239 R C 2.180 178.551 176.300 0.119 0.000 1.131 239 R CA 1.988 58.144 56.100 0.093 0.000 0.960 239 R CB -0.654 29.698 30.300 0.086 0.000 0.856 239 R HN 0.602 nan 8.270 nan 0.000 0.436 240 W N 1.661 122.961 121.300 -0.000 0.000 2.354 240 W HA -0.124 4.536 4.660 -0.000 0.000 0.315 240 W C 0.715 177.234 176.519 -0.000 0.000 1.206 240 W CA 1.208 58.553 57.345 -0.000 0.000 1.290 240 W CB -0.079 29.381 29.460 -0.000 0.000 1.152 240 W HN -0.082 nan 8.180 nan 0.000 0.489 244 E N 1.505 121.454 120.200 -0.418 0.000 2.077 244 E HA -0.113 4.237 4.350 -0.000 0.000 0.193 244 E C 0.190 176.651 176.600 -0.231 0.000 0.989 244 E CA 1.220 57.370 56.400 -0.416 0.000 0.800 244 E CB 0.299 29.596 29.700 -0.671 0.000 0.746 244 E HN 0.168 nan 8.360 nan 0.000 0.452 248 R N 1.435 121.895 120.500 -0.067 0.000 2.092 248 R HA 0.122 4.462 4.340 -0.000 0.000 0.231 248 R C 2.168 178.445 176.300 -0.038 0.000 1.119 248 R CA 1.565 57.635 56.100 -0.050 0.000 0.970 248 R CB -0.109 30.161 30.300 -0.051 0.000 0.864 248 R HN 0.144 nan 8.270 nan 0.000 0.440 249 A N 0.768 123.564 122.820 -0.040 0.000 1.902 249 A HA -0.238 4.082 4.320 -0.000 0.000 0.217 249 A C 2.098 179.665 177.584 -0.028 0.000 1.181 249 A CA 1.395 53.413 52.037 -0.031 0.000 0.623 249 A CB -0.404 18.578 19.000 -0.031 0.000 0.818 249 A HN 0.198 nan 8.150 nan 0.000 0.443 250 Q N -0.011 119.771 119.800 -0.031 0.000 2.084 250 Q HA -0.064 4.276 4.340 -0.000 0.000 0.202 250 Q C 2.052 178.038 176.000 -0.024 0.000 0.978 250 Q CA 2.230 58.016 55.803 -0.027 0.000 0.844 250 Q CB -0.644 28.076 28.738 -0.030 0.000 0.898 250 Q HN 0.559 nan 8.270 nan 0.000 0.426 251 A N 0.235 123.040 122.820 -0.026 0.000 1.902 251 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 251 A C 2.053 179.626 177.584 -0.019 0.000 1.181 251 A CA 1.654 53.678 52.037 -0.022 0.000 0.623 251 A CB -0.633 18.353 19.000 -0.023 0.000 0.818 251 A HN 0.353 nan 8.150 nan 0.000 0.443 252 E N 0.030 120.218 120.200 -0.019 0.000 2.077 252 E HA -0.129 4.221 4.350 -0.000 0.000 0.193 252 E C 2.009 178.600 176.600 -0.015 0.000 0.989 252 E CA 1.003 57.393 56.400 -0.016 0.000 0.800 252 E CB -0.392 29.298 29.700 -0.016 0.000 0.746 252 E HN 0.659 nan 8.360 nan 0.000 0.452 253 L N 1.067 122.281 121.223 -0.016 0.000 2.141 253 L HA -0.175 4.165 4.340 -0.000 0.000 0.209 253 L C 2.006 178.868 176.870 -0.014 0.000 1.094 253 L CA 0.790 55.621 54.840 -0.014 0.000 0.763 253 L CB -0.354 41.697 42.059 -0.014 0.000 0.908 253 L HN 0.058 nan 8.230 nan 0.000 0.437 254 N N 0.336 119.027 118.700 -0.015 0.000 2.120 254 N HA -0.147 4.593 4.740 -0.000 0.000 0.188 254 N C 1.891 177.393 175.510 -0.013 0.000 1.024 254 N CA 1.550 54.592 53.050 -0.014 0.000 0.852 254 N CB -0.352 38.126 38.487 -0.014 0.000 1.003 254 N HN 0.309 nan 8.380 nan 0.000 0.424 255 A N 0.841 123.653 122.820 -0.013 0.000 1.930 255 A HA -0.010 4.310 4.320 -0.000 0.000 0.217 255 A C 2.297 179.873 177.584 -0.014 0.000 1.175 255 A CA 0.823 52.852 52.037 -0.013 0.000 0.627 255 A CB -0.658 18.334 19.000 -0.013 0.000 0.815 255 A HN 0.222 nan 8.150 nan 0.000 0.443 256 L N -0.674 120.542 121.223 -0.013 0.000 2.201 256 L HA -0.137 4.203 4.340 -0.000 0.000 0.212 256 L C 2.429 179.291 176.870 -0.014 0.000 1.105 256 L CA 1.011 55.843 54.840 -0.013 0.000 0.775 256 L CB -0.264 41.788 42.059 -0.011 0.000 0.913 256 L HN 0.324 nan 8.230 nan 0.000 0.440 257 K N -0.427 119.965 120.400 -0.014 0.000 2.097 257 K HA -0.121 4.199 4.320 -0.000 0.000 0.205 257 K C 2.227 178.817 176.600 -0.016 0.000 1.050 257 K CA 0.722 57.001 56.287 -0.014 0.000 0.938 257 K CB -0.097 32.395 32.500 -0.012 0.000 0.718 257 K HN 0.170 nan 8.250 nan 0.000 0.442 258 R N 0.731 121.220 120.500 -0.017 0.000 2.090 258 R HA -0.038 4.302 4.340 -0.000 0.000 0.228 258 R C 2.054 178.339 176.300 -0.025 0.000 1.110 258 R CA 1.299 57.387 56.100 -0.019 0.000 0.973 258 R CB -0.420 29.870 30.300 -0.017 0.000 0.869 258 R HN 0.172 nan 8.270 nan 0.000 0.440 259 T N 1.557 116.097 114.554 -0.024 0.000 2.746 259 T HA -0.164 4.186 4.350 -0.000 0.000 0.267 259 T C 1.604 176.280 174.700 -0.039 0.000 1.039 259 T CA 1.790 63.872 62.100 -0.029 0.000 1.142 259 T CB -0.126 68.728 68.868 -0.023 0.000 0.866 259 T HN 0.568 nan 8.240 nan 0.000 0.444 260 E N 1.658 121.839 120.200 -0.031 0.000 2.106 260 E HA -0.177 4.173 4.350 -0.000 0.000 0.192 260 E C 1.912 178.484 176.600 -0.046 0.000 0.984 260 E CA 1.147 57.526 56.400 -0.034 0.000 0.806 260 E CB -0.336 29.353 29.700 -0.018 0.000 0.750 260 E HN 0.545 nan 8.360 nan 0.000 0.458 261 E N 1.017 121.194 120.200 -0.038 0.000 2.072 261 E HA -0.170 4.180 4.350 -0.000 0.000 0.191 261 E C 1.727 178.294 176.600 -0.055 0.000 0.985 261 E CA 1.319 57.696 56.400 -0.038 0.000 0.801 261 E CB 0.004 29.688 29.700 -0.027 0.000 0.750 261 E HN 0.290 nan 8.360 nan 0.000 0.452 262 D N 0.563 120.928 120.400 -0.059 0.000 2.178 262 D HA -0.138 4.502 4.640 -0.000 0.000 0.201 262 D C 1.886 178.111 176.300 -0.124 0.000 0.980 262 D CA 0.566 54.523 54.000 -0.071 0.000 0.842 262 D CB -0.114 40.652 40.800 -0.056 0.000 0.948 262 D HN 0.060 nan 8.370 nan 0.000 0.472 263 L N 0.661 121.788 121.223 -0.160 0.000 2.027 263 L HA -0.107 4.233 4.340 -0.000 0.000 0.206 263 L C 2.031 178.635 176.870 -0.444 0.000 1.074 263 L CA 1.531 56.182 54.840 -0.315 0.000 0.745 263 L CB -0.206 41.720 42.059 -0.223 0.000 0.898 263 L HN -0.219 nan 8.230 nan 0.000 0.433 264 K N 0.138 120.419 120.400 -0.199 0.000 2.002 264 K HA -0.224 4.096 4.320 -0.000 0.000 0.209 264 K C 2.250 178.809 176.600 -0.068 0.000 1.048 264 K CA 1.609 57.843 56.287 -0.089 0.000 0.930 264 K CB -0.250 32.233 32.500 -0.028 0.000 0.714 264 K HN 0.258 nan 8.250 nan 0.000 0.438 265 K N -0.641 119.718 120.400 -0.069 0.000 2.044 265 K HA -0.150 4.170 4.320 -0.000 0.000 0.210 265 K C 2.082 178.659 176.600 -0.039 0.000 1.049 265 K CA 1.767 58.030 56.287 -0.041 0.000 0.927 265 K CB -0.488 31.988 32.500 -0.041 0.000 0.713 265 K HN 0.327 nan 8.250 nan 0.000 0.443 266 G N -0.484 108.262 108.800 -0.090 0.000 2.418 266 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.217 266 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.217 266 G C 1.037 175.964 174.900 0.044 0.000 1.158 266 G CA 1.194 46.260 45.100 -0.057 0.000 0.771 266 G HN 0.471 nan 8.290 nan 0.000 0.545 267 H N -0.668 118.401 119.070 -0.001 0.000 2.389 267 H HA -0.016 4.540 4.556 -0.000 0.000 0.299 267 H C 2.909 178.236 175.328 -0.001 0.000 1.081 267 H CA 0.855 56.902 56.048 -0.001 0.000 1.345 267 H CB 0.262 30.023 29.762 -0.001 0.000 1.393 267 H HN 0.195 nan 8.280 nan 0.000 0.520 268 Q N 1.174 121.043 119.800 0.114 0.000 2.050 268 Q HA -0.114 4.226 4.340 -0.000 0.000 0.202 268 Q C 2.102 178.128 176.000 0.043 0.000 0.980 268 Q CA 1.154 56.993 55.803 0.060 0.000 0.840 268 Q CB -0.074 28.685 28.738 0.036 0.000 0.898 268 Q HN 0.499 nan 8.270 nan 0.000 0.424 269 K N 0.333 120.755 120.400 0.037 0.000 2.063 269 K HA -0.107 4.213 4.320 -0.000 0.000 0.208 269 K C 2.307 178.926 176.600 0.031 0.000 1.048 269 K CA 0.939 57.242 56.287 0.026 0.000 0.928 269 K CB -0.217 32.293 32.500 0.018 0.000 0.713 269 K HN 0.155 nan 8.250 nan 0.000 0.442 270 L N 0.749 122.001 121.223 0.048 0.000 2.046 270 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 270 L C 2.565 179.451 176.870 0.027 0.000 1.077 270 L CA 1.253 56.118 54.840 0.041 0.000 0.747 270 L CB -0.313 41.781 42.059 0.058 0.000 0.896 270 L HN 0.269 nan 8.230 nan 0.000 0.432 271 E N 0.187 120.405 120.200 0.030 0.000 2.106 271 E HA -0.138 4.212 4.350 -0.000 0.000 0.192 271 E C 0.797 177.405 176.600 0.013 0.000 0.984 271 E CA 0.511 56.922 56.400 0.017 0.000 0.806 271 E CB 0.223 29.934 29.700 0.020 0.000 0.750 271 E HN 0.454 nan 8.360 nan 0.000 0.458 275 T N 0.764 115.319 114.554 0.003 0.000 2.652 275 T HA -0.258 4.092 4.350 -0.000 0.000 0.267 275 T C 1.736 176.438 174.700 0.002 0.000 1.039 275 T CA 2.438 64.539 62.100 0.002 0.000 1.153 275 T CB -0.187 68.683 68.868 0.003 0.000 0.863 275 T HN 0.376 nan 8.240 nan 0.000 0.428 276 R N 0.160 120.661 120.500 0.003 0.000 2.094 276 R HA -0.091 4.249 4.340 -0.000 0.000 0.239 276 R C 2.354 178.655 176.300 0.002 0.000 1.137 276 R CA 1.373 57.474 56.100 0.003 0.000 0.943 276 R CB -0.571 29.731 30.300 0.003 0.000 0.850 276 R HN 0.213 nan 8.270 nan 0.000 0.433 277 L N 0.944 122.168 121.223 0.002 0.000 2.093 277 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 277 L C 1.646 178.516 176.870 0.001 0.000 1.085 277 L CA 2.033 56.874 54.840 0.001 0.000 0.755 277 L CB -0.669 41.391 42.059 0.002 0.000 0.904 277 L HN 0.243 nan 8.230 nan 0.000 0.435 278 D N -1.584 118.816 120.400 0.000 0.000 2.117 278 D HA -0.243 4.397 4.640 -0.000 0.000 0.197 278 D C 2.180 178.480 176.300 -0.000 0.000 0.987 278 D CA 1.230 55.230 54.000 -0.000 0.000 0.829 278 D CB 0.122 40.921 40.800 -0.001 0.000 0.961 278 D HN 0.381 nan 8.370 nan 0.000 0.460 279 Q N -0.243 119.557 119.800 0.000 0.000 2.079 279 Q HA -0.129 4.211 4.340 -0.000 0.000 0.200 279 Q C 2.059 178.059 176.000 0.000 0.000 0.974 279 Q CA 1.190 56.993 55.803 0.000 0.000 0.840 279 Q CB 0.081 28.819 28.738 0.001 0.000 0.898 279 Q HN 0.395 nan 8.270 nan 0.000 0.430 280 E N -0.509 119.692 120.200 0.001 0.000 2.077 280 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 280 E C 2.092 178.692 176.600 0.000 0.000 0.989 280 E CA 1.530 57.930 56.400 0.001 0.000 0.800 280 E CB -0.070 29.631 29.700 0.001 0.000 0.746 280 E HN 0.370 nan 8.360 nan 0.000 0.452 281 V N -0.717 119.197 119.914 0.000 0.000 2.295 281 V HA -0.181 3.939 4.120 -0.000 0.000 0.246 281 V C 2.314 178.408 176.094 -0.000 0.000 1.049 281 V CA 1.724 64.024 62.300 -0.000 0.000 1.024 281 V CB -1.042 30.781 31.823 -0.000 0.000 0.648 281 V HN 0.217 nan 8.190 nan 0.000 0.447 282 A N 0.463 123.283 122.820 -0.000 0.000 1.940 282 A HA -0.268 4.052 4.320 -0.000 0.000 0.219 282 A C 2.346 179.930 177.584 -0.000 0.000 1.176 282 A CA 2.139 54.176 52.037 -0.000 0.000 0.631 282 A CB -0.725 18.275 19.000 -0.000 0.000 0.814 282 A HN 0.780 nan 8.150 nan 0.000 0.446 283 E N -0.233 119.967 120.200 0.000 0.000 2.077 283 E HA -0.134 4.216 4.350 -0.000 0.000 0.193 283 E C 1.829 178.429 176.600 0.000 0.000 0.989 283 E CA 1.508 57.908 56.400 0.000 0.000 0.800 283 E CB -0.143 29.557 29.700 0.000 0.000 0.746 283 E HN 0.307 nan 8.360 nan 0.000 0.452 284 V N 1.783 121.697 119.914 0.000 0.000 2.358 284 V HA -0.231 3.889 4.120 -0.000 0.000 0.246 284 V C 1.869 177.963 176.094 -0.000 0.000 1.047 284 V CA 2.067 64.367 62.300 0.000 0.000 1.035 284 V CB -0.574 31.249 31.823 0.000 0.000 0.658 284 V HN 0.298 nan 8.190 nan 0.000 0.452 285 D N 0.009 120.409 120.400 -0.000 0.000 2.116 285 D HA -0.220 4.420 4.640 -0.000 0.000 0.193 285 D C 2.160 178.460 176.300 -0.000 0.000 0.998 285 D CA 1.671 55.671 54.000 -0.000 0.000 0.836 285 D CB -0.201 40.598 40.800 -0.000 0.000 0.951 285 D HN 0.412 nan 8.370 nan 0.000 0.449 286 K N 0.435 120.835 120.400 -0.000 0.000 2.057 286 K HA -0.099 4.221 4.320 -0.000 0.000 0.206 286 K C 1.782 178.382 176.600 -0.000 0.000 1.050 286 K CA 1.216 57.503 56.287 -0.000 0.000 0.935 286 K CB -0.002 32.498 32.500 -0.000 0.000 0.715 286 K HN 0.114 nan 8.250 nan 0.000 0.439 287 N N 0.538 119.238 118.700 -0.000 0.000 2.036 287 N HA -0.203 4.537 4.740 -0.000 0.000 0.195 287 N C 1.855 177.365 175.510 -0.000 0.000 1.037 287 N CA 1.840 54.891 53.050 -0.000 0.000 0.855 287 N CB -0.231 38.256 38.487 0.000 0.000 1.033 287 N HN 0.144 nan 8.380 nan 0.000 0.423 288 I N 0.800 121.370 120.570 -0.000 0.000 2.163 288 I HA -0.260 3.910 4.170 -0.000 0.000 0.243 288 I C 2.440 178.557 176.117 -0.000 0.000 1.085 288 I CA 1.234 62.534 61.300 -0.000 0.000 1.347 288 I CB -0.232 37.768 38.000 -0.000 0.000 1.044 288 I HN 0.164 nan 8.210 nan 0.000 0.408 289 E N 0.693 120.892 120.200 -0.000 0.000 2.110 289 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 289 E C 2.065 178.665 176.600 -0.000 0.000 0.988 289 E CA 1.120 57.520 56.400 -0.000 0.000 0.804 289 E CB 0.002 29.701 29.700 -0.000 0.000 0.745 289 E HN 0.173 nan 8.360 nan 0.000 0.458 290 L N 0.144 121.367 121.223 -0.000 0.000 2.027 290 L HA -0.097 4.243 4.340 -0.000 0.000 0.206 290 L C 2.162 179.032 176.870 -0.000 0.000 1.074 290 L CA 1.517 56.357 54.840 -0.000 0.000 0.745 290 L CB -0.970 41.089 42.059 -0.000 0.000 0.898 290 L HN 0.293 nan 8.230 nan 0.000 0.433 291 L N -1.135 120.088 121.223 -0.000 0.000 2.201 291 L HA -0.206 4.134 4.340 -0.000 0.000 0.212 291 L C 2.454 179.324 176.870 -0.000 0.000 1.105 291 L CA 0.932 55.772 54.840 -0.000 0.000 0.775 291 L CB -0.452 41.607 42.059 -0.000 0.000 0.913 291 L HN 0.246 nan 8.230 nan 0.000 0.440 292 K N 0.255 120.655 120.400 -0.000 0.000 2.062 292 K HA -0.155 4.165 4.320 -0.000 0.000 0.205 292 K C 2.174 178.774 176.600 -0.000 0.000 1.051 292 K CA 1.113 57.400 56.287 -0.000 0.000 0.941 292 K CB 0.006 32.506 32.500 -0.000 0.000 0.719 292 K HN 0.158 nan 8.250 nan 0.000 0.440 293 K N 1.029 121.429 120.400 -0.000 0.000 2.057 293 K HA -0.175 4.145 4.320 -0.000 0.000 0.207 293 K C 2.072 178.672 176.600 -0.000 0.000 1.049 293 K CA 1.304 57.591 56.287 -0.000 0.000 0.931 293 K CB 0.038 32.538 32.500 -0.000 0.000 0.714 293 K HN -0.142 nan 8.250 nan 0.000 0.440 294 K N 1.265 121.665 120.400 -0.000 0.000 2.097 294 K HA -0.150 4.170 4.320 -0.000 0.000 0.206 294 K C 1.316 177.916 176.600 -0.000 0.000 1.049 294 K CA 1.836 58.123 56.287 -0.000 0.000 0.933 294 K CB -0.151 32.349 32.500 -0.000 0.000 0.717 294 K HN 0.062 nan 8.250 nan 0.000 0.442 295 D N 0.299 120.699 120.400 -0.000 0.000 2.144 295 D HA -0.105 4.535 4.640 -0.000 0.000 0.200 295 D C 1.550 177.850 176.300 -0.000 0.000 0.978 295 D CA 0.967 54.967 54.000 -0.000 0.000 0.833 295 D CB 0.037 40.837 40.800 -0.000 0.000 0.961 295 D HN 0.381 nan 8.370 nan 0.000 0.470 296 E N 0.434 120.634 120.200 -0.000 0.000 2.110 296 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 296 E C 1.915 178.515 176.600 -0.000 0.000 0.988 296 E CA 0.751 57.151 56.400 -0.000 0.000 0.804 296 E CB 0.020 29.720 29.700 -0.000 0.000 0.745 296 E HN 0.424 nan 8.360 nan 0.000 0.458 297 E N 0.644 120.844 120.200 -0.000 0.000 2.072 297 E HA -0.180 4.170 4.350 -0.000 0.000 0.191 297 E C 2.404 179.004 176.600 -0.000 0.000 0.985 297 E CA 1.098 57.498 56.400 -0.000 0.000 0.801 297 E CB -0.199 29.501 29.700 -0.000 0.000 0.750 297 E HN 0.277 nan 8.360 nan 0.000 0.452 298 L N 0.009 121.232 121.223 -0.000 0.000 2.217 298 L HA -0.025 4.315 4.340 -0.000 0.000 0.211 298 L C 2.321 179.191 176.870 -0.000 0.000 1.107 298 L CA 1.583 56.423 54.840 -0.000 0.000 0.783 298 L CB -0.508 41.551 42.059 -0.000 0.000 0.919 298 L HN -0.055 nan 8.230 nan 0.000 0.442 299 S N 0.174 115.874 115.700 -0.000 0.000 2.423 299 S HA -0.168 4.302 4.470 -0.000 0.000 0.231 299 S C 2.061 176.661 174.600 -0.000 0.000 1.014 299 S CA 0.974 59.174 58.200 -0.000 0.000 0.965 299 S CB -1.046 62.154 63.200 -0.000 0.000 0.785 299 S HN 0.750 nan 8.310 nan 0.000 0.495 300 S N 1.908 117.608 115.700 -0.000 0.000 2.474 300 S HA 0.219 4.689 4.470 -0.000 0.000 0.235 300 S C 1.728 176.328 174.600 -0.000 0.000 0.997 300 S CA 0.474 58.674 58.200 -0.000 0.000 0.949 300 S CB -0.517 62.683 63.200 -0.000 0.000 0.766 300 S HN 0.727 nan 8.310 nan 0.000 0.517 301 A N 0.652 123.472 122.820 -0.000 0.000 2.218 301 A HA 0.495 4.815 4.320 -0.000 0.000 0.209 301 A C 0.845 178.429 177.584 -0.000 0.000 1.168 301 A CA -0.275 51.762 52.037 -0.000 0.000 0.804 301 A CB -0.299 18.701 19.000 -0.000 0.000 0.834 301 A HN 0.538 nan 8.150 nan 0.000 0.482 302 L N 0.774 121.997 121.223 -0.000 0.000 2.453 302 L HA 0.167 4.507 4.340 -0.000 0.000 0.261 302 L C 0.107 176.977 176.870 -0.000 0.000 1.179 302 L CA -0.684 54.156 54.840 -0.000 0.000 0.813 302 L CB 0.398 42.457 42.059 -0.000 0.000 1.110 302 L HN 0.187 nan 8.230 nan 0.000 0.466 303 E N 2.790 122.990 120.200 -0.000 0.000 2.324 303 E HA 0.221 4.571 4.350 -0.000 0.000 0.271 303 E C -0.666 175.934 176.600 -0.000 0.000 1.028 303 E CA 0.277 56.677 56.400 -0.000 0.000 0.890 303 E CB 0.986 30.686 29.700 -0.000 0.000 1.004 303 E HN 0.405 nan 8.360 nan 0.000 0.431 304 K N 0.000 120.400 120.400 -0.000 0.000 2.780 304 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 304 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 304 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 304 K HN 0.000 nan 8.250 nan 0.000 0.543