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_H 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 0.000 174.899 174.900 -0.002 0.000 0.000 227 G CA 0.000 45.099 45.100 -0.002 0.000 0.000 228 S N -0.494 115.205 115.700 -0.002 0.000 2.537 228 S HA 0.559 5.029 4.470 -0.000 0.000 0.275 228 S C 1.209 175.808 174.600 -0.002 0.000 1.272 228 S CA 0.339 58.538 58.200 -0.002 0.000 1.050 228 S CB 0.908 64.107 63.200 -0.002 0.000 0.961 228 S HN 1.575 nan 8.310 nan 0.000 0.496 229 S N 5.072 120.770 115.700 -0.003 0.000 2.588 229 S HA 0.256 4.726 4.470 -0.000 0.000 0.245 229 S C 1.245 175.843 174.600 -0.003 0.000 1.021 229 S CA -0.513 57.685 58.200 -0.003 0.000 1.006 229 S CB -0.378 62.819 63.200 -0.005 0.000 0.830 229 S HN 0.704 nan 8.310 nan 0.000 0.468 230 L N 1.244 122.465 121.223 -0.002 0.000 2.017 230 L HA -0.069 4.271 4.340 -0.000 0.000 0.208 230 L C 2.651 179.522 176.870 0.001 0.000 1.073 230 L CA 1.710 56.549 54.840 -0.002 0.000 0.745 230 L CB -0.861 41.197 42.059 -0.002 0.000 0.894 230 L HN 0.480 nan 8.230 nan 0.000 0.432 231 I N -1.724 118.848 120.570 0.003 0.000 2.163 231 I HA -0.251 3.919 4.170 -0.000 0.000 0.243 231 I C 2.811 178.933 176.117 0.008 0.000 1.085 231 I CA 1.850 63.153 61.300 0.006 0.000 1.347 231 I CB -0.697 37.307 38.000 0.006 0.000 1.044 231 I HN 0.272 nan 8.210 nan 0.000 0.408 232 S N 1.949 117.652 115.700 0.006 0.000 2.368 232 S HA -0.027 4.443 4.470 -0.000 0.000 0.224 232 S C 2.288 176.893 174.600 0.008 0.000 1.029 232 S CA 0.771 58.976 58.200 0.008 0.000 0.988 232 S CB -0.874 62.330 63.200 0.005 0.000 0.838 232 S HN 0.622 nan 8.310 nan 0.000 0.462 233 A N 1.492 124.313 122.820 0.002 0.000 1.877 233 A HA 0.064 4.384 4.320 -0.000 0.000 0.216 233 A C 2.458 180.044 177.584 0.004 0.000 1.186 233 A CA 1.677 53.712 52.037 -0.004 0.000 0.620 233 A CB -1.209 17.784 19.000 -0.012 0.000 0.822 233 A HN 0.452 nan 8.150 nan 0.000 0.443 234 V N -0.563 119.357 119.914 0.009 0.000 2.343 234 V HA -0.193 3.927 4.120 -0.000 0.000 0.247 234 V C 2.839 178.951 176.094 0.030 0.000 1.051 234 V CA 2.331 64.641 62.300 0.017 0.000 1.036 234 V CB -0.448 31.383 31.823 0.014 0.000 0.654 234 V HN 0.662 nan 8.190 nan 0.000 0.451 235 S N -0.541 115.175 115.700 0.027 0.000 2.368 235 S HA -0.198 4.272 4.470 -0.000 0.000 0.224 235 S C 1.728 176.357 174.600 0.048 0.000 1.029 235 S CA 1.675 59.895 58.200 0.033 0.000 0.988 235 S CB -0.367 62.848 63.200 0.025 0.000 0.838 235 S HN 0.651 nan 8.310 nan 0.000 0.462 236 D N 1.143 121.570 120.400 0.045 0.000 2.117 236 D HA -0.078 4.562 4.640 -0.000 0.000 0.197 236 D C 1.946 178.309 176.300 0.105 0.000 0.987 236 D CA 0.987 55.024 54.000 0.061 0.000 0.829 236 D CB -0.307 40.513 40.800 0.033 0.000 0.961 236 D HN 0.439 nan 8.370 nan 0.000 0.460 237 K N 0.101 120.550 120.400 0.082 0.000 2.026 237 K HA -0.145 4.175 4.320 -0.000 0.000 0.208 237 K C 2.076 178.800 176.600 0.206 0.000 1.048 237 K CA 0.686 57.045 56.287 0.120 0.000 0.929 237 K CB -0.199 32.332 32.500 0.053 0.000 0.713 237 K HN 0.022 nan 8.250 nan 0.000 0.439 238 L N 1.472 122.773 121.223 0.130 0.000 2.046 238 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 238 L C 2.348 179.280 176.870 0.104 0.000 1.077 238 L CA 1.625 56.529 54.840 0.107 0.000 0.747 238 L CB -0.474 41.623 42.059 0.064 0.000 0.896 238 L HN 0.104 nan 8.230 nan 0.000 0.432 239 R N -1.717 118.847 120.500 0.106 0.000 2.081 239 R HA -0.255 4.085 4.340 -0.000 0.000 0.235 239 R C 2.182 178.544 176.300 0.103 0.000 1.131 239 R CA 2.031 58.182 56.100 0.084 0.000 0.960 239 R CB -0.662 29.687 30.300 0.081 0.000 0.856 239 R HN 0.612 nan 8.270 nan 0.000 0.436 240 W N 1.598 122.898 121.300 -0.000 0.000 2.358 240 W HA -0.093 4.567 4.660 -0.000 0.000 0.303 240 W C 0.508 177.027 176.519 -0.000 0.000 1.208 240 W CA 1.136 58.480 57.345 -0.000 0.000 1.274 240 W CB 0.017 29.477 29.460 -0.000 0.000 1.138 240 W HN -0.067 nan 8.180 nan 0.000 0.515 244 E N 1.661 121.605 120.200 -0.428 0.000 2.085 244 E HA -0.062 4.288 4.350 -0.000 0.000 0.194 244 E C 0.155 176.613 176.600 -0.236 0.000 0.994 244 E CA 1.259 57.405 56.400 -0.424 0.000 0.801 244 E CB 0.093 29.398 29.700 -0.660 0.000 0.743 244 E HN 0.253 nan 8.360 nan 0.000 0.453 248 R N 1.413 121.871 120.500 -0.070 0.000 2.081 248 R HA 0.080 4.420 4.340 -0.000 0.000 0.235 248 R C 2.157 178.432 176.300 -0.041 0.000 1.131 248 R CA 1.644 57.712 56.100 -0.053 0.000 0.960 248 R CB -0.133 30.134 30.300 -0.055 0.000 0.856 248 R HN 0.156 nan 8.270 nan 0.000 0.436 249 A N 0.666 123.461 122.820 -0.042 0.000 1.902 249 A HA -0.237 4.083 4.320 -0.000 0.000 0.217 249 A C 2.085 179.652 177.584 -0.029 0.000 1.181 249 A CA 1.390 53.408 52.037 -0.033 0.000 0.623 249 A CB -0.402 18.578 19.000 -0.033 0.000 0.818 249 A HN 0.201 nan 8.150 nan 0.000 0.443 250 Q N -0.026 119.755 119.800 -0.032 0.000 2.084 250 Q HA -0.055 4.285 4.340 -0.000 0.000 0.202 250 Q C 2.069 178.054 176.000 -0.024 0.000 0.978 250 Q CA 2.233 58.020 55.803 -0.027 0.000 0.844 250 Q CB -0.655 28.065 28.738 -0.030 0.000 0.898 250 Q HN 0.556 nan 8.270 nan 0.000 0.426 251 A N 0.256 123.060 122.820 -0.026 0.000 1.902 251 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 251 A C 2.046 179.619 177.584 -0.019 0.000 1.181 251 A CA 1.644 53.669 52.037 -0.022 0.000 0.623 251 A CB -0.607 18.379 19.000 -0.023 0.000 0.818 251 A HN 0.351 nan 8.150 nan 0.000 0.443 252 E N -0.000 120.188 120.200 -0.020 0.000 2.077 252 E HA -0.121 4.229 4.350 -0.000 0.000 0.193 252 E C 2.019 178.610 176.600 -0.015 0.000 0.989 252 E CA 0.949 57.339 56.400 -0.017 0.000 0.800 252 E CB -0.374 29.316 29.700 -0.017 0.000 0.746 252 E HN 0.663 nan 8.360 nan 0.000 0.452 253 L N 1.121 122.334 121.223 -0.016 0.000 2.093 253 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 253 L C 2.018 178.879 176.870 -0.014 0.000 1.085 253 L CA 0.803 55.634 54.840 -0.014 0.000 0.755 253 L CB -0.352 41.698 42.059 -0.015 0.000 0.904 253 L HN 0.057 nan 8.230 nan 0.000 0.435 254 N N 0.302 118.993 118.700 -0.015 0.000 2.120 254 N HA -0.144 4.596 4.740 -0.000 0.000 0.188 254 N C 1.883 177.385 175.510 -0.013 0.000 1.024 254 N CA 1.542 54.583 53.050 -0.014 0.000 0.852 254 N CB -0.344 38.135 38.487 -0.014 0.000 1.003 254 N HN 0.308 nan 8.380 nan 0.000 0.424 255 A N 0.807 123.619 122.820 -0.013 0.000 1.930 255 A HA -0.006 4.314 4.320 -0.000 0.000 0.217 255 A C 2.308 179.884 177.584 -0.014 0.000 1.175 255 A CA 0.805 52.834 52.037 -0.013 0.000 0.627 255 A CB -0.632 18.361 19.000 -0.013 0.000 0.815 255 A HN 0.217 nan 8.150 nan 0.000 0.443 256 L N -0.680 120.535 121.223 -0.013 0.000 2.217 256 L HA -0.137 4.203 4.340 -0.000 0.000 0.211 256 L C 2.452 179.313 176.870 -0.014 0.000 1.107 256 L CA 1.049 55.881 54.840 -0.013 0.000 0.783 256 L CB -0.267 41.785 42.059 -0.011 0.000 0.919 256 L HN 0.322 nan 8.230 nan 0.000 0.442 257 K N 0.123 120.515 120.400 -0.014 0.000 2.097 257 K HA -0.139 4.181 4.320 -0.000 0.000 0.205 257 K C 2.214 178.805 176.600 -0.016 0.000 1.050 257 K CA 1.175 57.454 56.287 -0.014 0.000 0.938 257 K CB -0.081 32.412 32.500 -0.012 0.000 0.718 257 K HN 0.314 nan 8.250 nan 0.000 0.442 258 R N 0.151 120.641 120.500 -0.017 0.000 2.090 258 R HA -0.037 4.303 4.340 -0.000 0.000 0.228 258 R C 2.342 178.627 176.300 -0.025 0.000 1.110 258 R CA 1.408 57.496 56.100 -0.019 0.000 0.973 258 R CB -0.340 29.950 30.300 -0.017 0.000 0.869 258 R HN 0.120 nan 8.270 nan 0.000 0.440 259 T N 0.911 115.450 114.554 -0.024 0.000 2.777 259 T HA -0.127 4.223 4.350 -0.000 0.000 0.266 259 T C 1.452 176.128 174.700 -0.040 0.000 1.040 259 T CA 1.346 63.428 62.100 -0.030 0.000 1.141 259 T CB -0.098 68.757 68.868 -0.023 0.000 0.868 259 T HN 0.360 nan 8.240 nan 0.000 0.444 260 E N 0.874 121.055 120.200 -0.032 0.000 2.058 260 E HA -0.193 4.157 4.350 -0.000 0.000 0.194 260 E C 2.280 178.852 176.600 -0.046 0.000 0.997 260 E CA 1.270 57.650 56.400 -0.033 0.000 0.801 260 E CB -0.117 29.572 29.700 -0.019 0.000 0.746 260 E HN 0.606 nan 8.360 nan 0.000 0.450 261 E N 0.954 121.132 120.200 -0.038 0.000 2.058 261 E HA -0.237 4.113 4.350 -0.000 0.000 0.194 261 E C 1.446 178.013 176.600 -0.055 0.000 0.997 261 E CA 1.623 58.000 56.400 -0.038 0.000 0.801 261 E CB 0.083 29.767 29.700 -0.026 0.000 0.746 261 E HN 0.117 nan 8.360 nan 0.000 0.450 262 D N 0.208 120.572 120.400 -0.059 0.000 2.178 262 D HA -0.149 4.491 4.640 -0.000 0.000 0.201 262 D C 1.906 178.130 176.300 -0.126 0.000 0.980 262 D CA 0.601 54.558 54.000 -0.072 0.000 0.842 262 D CB -0.171 40.595 40.800 -0.057 0.000 0.948 262 D HN 0.198 nan 8.370 nan 0.000 0.472 263 L N 0.858 121.984 121.223 -0.163 0.000 2.027 263 L HA -0.090 4.250 4.340 -0.000 0.000 0.206 263 L C 2.135 178.737 176.870 -0.447 0.000 1.074 263 L CA 1.623 56.269 54.840 -0.322 0.000 0.745 263 L CB -0.224 41.697 42.059 -0.229 0.000 0.898 263 L HN -0.158 nan 8.230 nan 0.000 0.433 264 K N -0.613 119.668 120.400 -0.199 0.000 2.002 264 K HA -0.251 4.069 4.320 -0.000 0.000 0.209 264 K C 2.285 178.846 176.600 -0.066 0.000 1.048 264 K CA 1.765 58.000 56.287 -0.086 0.000 0.930 264 K CB -0.094 32.389 32.500 -0.028 0.000 0.714 264 K HN 0.157 nan 8.250 nan 0.000 0.438 265 K N -0.516 119.842 120.400 -0.068 0.000 2.044 265 K HA -0.168 4.152 4.320 -0.000 0.000 0.210 265 K C 2.081 178.659 176.600 -0.036 0.000 1.049 265 K CA 1.726 57.989 56.287 -0.040 0.000 0.927 265 K CB -0.385 32.090 32.500 -0.040 0.000 0.713 265 K HN 0.360 nan 8.250 nan 0.000 0.443 266 G N -0.419 108.329 108.800 -0.086 0.000 2.421 266 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.216 266 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.216 266 G C 1.046 175.974 174.900 0.047 0.000 1.171 266 G CA 1.199 46.267 45.100 -0.054 0.000 0.775 266 G HN 0.469 nan 8.290 nan 0.000 0.543 267 H N -0.302 118.768 119.070 -0.001 0.000 2.389 267 H HA -0.001 4.555 4.556 -0.000 0.000 0.299 267 H C 2.881 178.209 175.328 -0.001 0.000 1.081 267 H CA 1.021 57.068 56.048 -0.001 0.000 1.345 267 H CB 0.178 29.940 29.762 -0.001 0.000 1.393 267 H HN 0.372 nan 8.280 nan 0.000 0.520 268 Q N 0.912 120.780 119.800 0.114 0.000 2.046 268 Q HA -0.127 4.213 4.340 -0.000 0.000 0.200 268 Q C 2.109 178.135 176.000 0.043 0.000 0.975 268 Q CA 1.111 56.950 55.803 0.061 0.000 0.836 268 Q CB 0.107 28.866 28.738 0.036 0.000 0.896 268 Q HN 0.429 nan 8.270 nan 0.000 0.428 269 K N 0.477 120.899 120.400 0.037 0.000 2.057 269 K HA -0.139 4.181 4.320 -0.000 0.000 0.207 269 K C 2.125 178.743 176.600 0.031 0.000 1.049 269 K CA 1.032 57.335 56.287 0.026 0.000 0.931 269 K CB -0.165 32.346 32.500 0.018 0.000 0.714 269 K HN 0.182 nan 8.250 nan 0.000 0.440 270 L N 0.835 122.086 121.223 0.048 0.000 2.046 270 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 270 L C 2.615 179.501 176.870 0.027 0.000 1.077 270 L CA 1.268 56.133 54.840 0.041 0.000 0.747 270 L CB -0.328 41.767 42.059 0.059 0.000 0.896 270 L HN 0.286 nan 8.230 nan 0.000 0.432 271 E N 0.406 120.624 120.200 0.030 0.000 2.077 271 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 271 E C 0.935 177.543 176.600 0.013 0.000 0.989 271 E CA 0.598 57.008 56.400 0.017 0.000 0.800 271 E CB 0.095 29.806 29.700 0.020 0.000 0.746 271 E HN 0.540 nan 8.360 nan 0.000 0.452 275 T N 0.815 115.370 114.554 0.002 0.000 2.652 275 T HA -0.239 4.111 4.350 -0.000 0.000 0.267 275 T C 1.759 176.460 174.700 0.002 0.000 1.039 275 T CA 2.368 64.469 62.100 0.001 0.000 1.153 275 T CB -0.210 68.659 68.868 0.002 0.000 0.863 275 T HN 0.369 nan 8.240 nan 0.000 0.428 276 R N 0.494 120.996 120.500 0.003 0.000 2.094 276 R HA -0.069 4.271 4.340 -0.000 0.000 0.239 276 R C 2.484 178.785 176.300 0.002 0.000 1.137 276 R CA 1.479 57.580 56.100 0.002 0.000 0.943 276 R CB -0.536 29.766 30.300 0.003 0.000 0.850 276 R HN 0.362 nan 8.270 nan 0.000 0.433 277 L N 0.139 121.363 121.223 0.002 0.000 2.083 277 L HA -0.189 4.151 4.340 -0.000 0.000 0.209 277 L C 2.166 179.036 176.870 0.000 0.000 1.083 277 L CA 1.646 56.486 54.840 0.001 0.000 0.752 277 L CB -0.445 41.615 42.059 0.001 0.000 0.899 277 L HN 0.330 nan 8.230 nan 0.000 0.433 278 D N -0.413 119.987 120.400 -0.000 0.000 2.117 278 D HA -0.267 4.373 4.640 -0.000 0.000 0.197 278 D C 2.179 178.479 176.300 -0.000 0.000 0.987 278 D CA 1.417 55.416 54.000 -0.001 0.000 0.829 278 D CB 0.164 40.963 40.800 -0.001 0.000 0.961 278 D HN 0.381 nan 8.370 nan 0.000 0.460 279 Q N 0.449 120.249 119.800 -0.000 0.000 2.230 279 Q HA -0.059 4.281 4.340 -0.000 0.000 0.202 279 Q C 1.770 177.770 176.000 0.000 0.000 0.963 279 Q CA 1.317 57.120 55.803 0.000 0.000 0.866 279 Q CB -0.348 28.390 28.738 0.000 0.000 0.931 279 Q HN 0.336 nan 8.270 nan 0.000 0.452 280 E N 0.163 120.363 120.200 0.000 0.000 2.106 280 E HA -0.111 4.239 4.350 -0.000 0.000 0.192 280 E C 1.939 178.539 176.600 0.000 0.000 0.984 280 E CA 1.297 57.697 56.400 0.000 0.000 0.806 280 E CB 0.065 29.766 29.700 0.001 0.000 0.750 280 E HN 0.252 nan 8.360 nan 0.000 0.458 281 V N 1.299 121.213 119.914 -0.000 0.000 2.295 281 V HA -0.279 3.841 4.120 -0.000 0.000 0.246 281 V C 2.331 178.424 176.094 -0.000 0.000 1.049 281 V CA 1.854 64.154 62.300 -0.000 0.000 1.024 281 V CB -0.741 31.082 31.823 -0.001 0.000 0.648 281 V HN 0.325 nan 8.190 nan 0.000 0.447 282 A N -0.505 122.315 122.820 -0.000 0.000 1.940 282 A HA -0.263 4.057 4.320 -0.000 0.000 0.219 282 A C 2.189 179.772 177.584 -0.000 0.000 1.176 282 A CA 1.991 54.028 52.037 -0.000 0.000 0.631 282 A CB -0.480 18.519 19.000 -0.001 0.000 0.814 282 A HN 0.634 nan 8.150 nan 0.000 0.446 283 E N -0.517 119.683 120.200 -0.000 0.000 2.051 283 E HA -0.124 4.226 4.350 -0.000 0.000 0.192 283 E C 2.024 178.624 176.600 -0.000 0.000 0.991 283 E CA 1.318 57.718 56.400 -0.000 0.000 0.799 283 E CB -0.245 29.456 29.700 0.000 0.000 0.748 283 E HN 0.410 nan 8.360 nan 0.000 0.449 284 V N 1.910 121.824 119.914 -0.000 0.000 2.295 284 V HA -0.245 3.875 4.120 -0.000 0.000 0.246 284 V C 1.773 177.867 176.094 -0.000 0.000 1.049 284 V CA 1.870 64.170 62.300 -0.000 0.000 1.024 284 V CB -0.448 31.375 31.823 -0.000 0.000 0.648 284 V HN 0.201 nan 8.190 nan 0.000 0.447 285 D N -0.027 120.373 120.400 -0.000 0.000 2.116 285 D HA -0.226 4.414 4.640 -0.000 0.000 0.193 285 D C 2.174 178.474 176.300 -0.000 0.000 0.998 285 D CA 1.719 55.718 54.000 -0.000 0.000 0.836 285 D CB -0.176 40.624 40.800 -0.001 0.000 0.951 285 D HN 0.411 nan 8.370 nan 0.000 0.449 286 K N 0.330 120.730 120.400 -0.000 0.000 2.057 286 K HA -0.113 4.207 4.320 -0.000 0.000 0.206 286 K C 1.840 178.440 176.600 -0.000 0.000 1.050 286 K CA 0.945 57.232 56.287 -0.000 0.000 0.935 286 K CB 0.160 32.660 32.500 -0.000 0.000 0.715 286 K HN -0.046 nan 8.250 nan 0.000 0.439 287 N N 1.255 119.954 118.700 -0.000 0.000 2.043 287 N HA -0.204 4.536 4.740 -0.000 0.000 0.193 287 N C 1.939 177.449 175.510 -0.000 0.000 1.037 287 N CA 1.760 54.810 53.050 -0.000 0.000 0.851 287 N CB -0.393 38.094 38.487 -0.000 0.000 1.027 287 N HN 0.422 nan 8.380 nan 0.000 0.422 288 I N 1.009 121.579 120.570 -0.000 0.000 2.226 288 I HA -0.231 3.939 4.170 -0.000 0.000 0.245 288 I C 2.198 178.314 176.117 -0.000 0.000 1.100 288 I CA 1.795 63.095 61.300 -0.000 0.000 1.374 288 I CB -0.559 37.441 38.000 -0.000 0.000 1.057 288 I HN 0.165 nan 8.210 nan 0.000 0.413 289 E N 1.487 121.687 120.200 -0.000 0.000 2.150 289 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 289 E C 2.043 178.643 176.600 -0.000 0.000 0.985 289 E CA 1.631 58.031 56.400 -0.000 0.000 0.814 289 E CB -0.784 28.916 29.700 -0.000 0.000 0.752 289 E HN 0.656 nan 8.360 nan 0.000 0.466 290 L N 0.224 121.447 121.223 -0.000 0.000 2.093 290 L HA -0.080 4.260 4.340 -0.000 0.000 0.208 290 L C 2.462 179.332 176.870 -0.000 0.000 1.085 290 L CA 0.847 55.687 54.840 -0.000 0.000 0.755 290 L CB -0.230 41.829 42.059 -0.000 0.000 0.904 290 L HN 0.246 nan 8.230 nan 0.000 0.435 291 L N -0.730 120.493 121.223 -0.000 0.000 2.156 291 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 291 L C 2.421 179.291 176.870 -0.000 0.000 1.095 291 L CA 1.065 55.905 54.840 -0.000 0.000 0.770 291 L CB -0.316 41.743 42.059 -0.000 0.000 0.914 291 L HN 0.156 nan 8.230 nan 0.000 0.439 292 K N -0.395 120.005 120.400 -0.000 0.000 2.155 292 K HA -0.085 4.235 4.320 -0.000 0.000 0.203 292 K C 2.102 178.702 176.600 -0.000 0.000 1.052 292 K CA 0.579 56.866 56.287 -0.000 0.000 0.948 292 K CB 0.073 32.573 32.500 -0.000 0.000 0.728 292 K HN 0.045 nan 8.250 nan 0.000 0.448 293 K N 1.031 121.431 120.400 -0.000 0.000 2.148 293 K HA -0.059 4.261 4.320 -0.000 0.000 0.204 293 K C 1.827 178.427 176.600 -0.000 0.000 1.050 293 K CA 1.002 57.289 56.287 -0.000 0.000 0.942 293 K CB 0.132 32.632 32.500 -0.000 0.000 0.724 293 K HN -0.008 nan 8.250 nan 0.000 0.446 294 K N 1.035 121.434 120.400 -0.000 0.000 2.097 294 K HA -0.122 4.198 4.320 -0.000 0.000 0.206 294 K C 1.591 178.191 176.600 -0.000 0.000 1.049 294 K CA 1.227 57.514 56.287 -0.000 0.000 0.933 294 K CB -0.196 32.303 32.500 -0.000 0.000 0.717 294 K HN 0.110 nan 8.250 nan 0.000 0.442 295 D N 0.769 121.169 120.400 -0.000 0.000 2.183 295 D HA -0.079 4.561 4.640 -0.000 0.000 0.203 295 D C 1.750 178.050 176.300 -0.000 0.000 0.969 295 D CA 0.773 54.773 54.000 -0.000 0.000 0.842 295 D CB 0.093 40.893 40.800 -0.000 0.000 0.957 295 D HN 0.310 nan 8.370 nan 0.000 0.484 296 E N 0.495 120.695 120.200 -0.000 0.000 2.110 296 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 296 E C 1.865 178.465 176.600 -0.000 0.000 0.988 296 E CA 0.755 57.155 56.400 -0.000 0.000 0.804 296 E CB 0.025 29.725 29.700 -0.000 0.000 0.745 296 E HN 0.415 nan 8.360 nan 0.000 0.458 297 E N 0.721 120.921 120.200 -0.000 0.000 2.072 297 E HA -0.140 4.210 4.350 -0.000 0.000 0.191 297 E C 2.236 178.836 176.600 -0.000 0.000 0.985 297 E CA 0.473 56.873 56.400 -0.000 0.000 0.801 297 E CB -0.015 29.685 29.700 -0.000 0.000 0.750 297 E HN 0.225 nan 8.360 nan 0.000 0.452 298 L N 0.861 122.084 121.223 -0.000 0.000 2.017 298 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 298 L C 2.340 179.210 176.870 -0.000 0.000 1.073 298 L CA 1.136 55.976 54.840 -0.000 0.000 0.745 298 L CB -0.145 41.914 42.059 -0.000 0.000 0.894 298 L HN 0.099 nan 8.230 nan 0.000 0.432 299 S N -0.760 114.940 115.700 -0.000 0.000 2.399 299 S HA -0.163 4.307 4.470 -0.000 0.000 0.231 299 S C 1.959 176.559 174.600 -0.000 0.000 1.022 299 S CA 1.356 59.556 58.200 -0.000 0.000 0.983 299 S CB -0.105 63.095 63.200 -0.000 0.000 0.803 299 S HN 0.402 nan 8.310 nan 0.000 0.480 300 S N 1.213 116.913 115.700 -0.000 0.000 2.469 300 S HA 0.060 4.530 4.470 -0.000 0.000 0.238 300 S C 1.905 176.505 174.600 -0.000 0.000 0.998 300 S CA 0.761 58.961 58.200 -0.000 0.000 0.957 300 S CB -0.201 62.999 63.200 -0.000 0.000 0.764 300 S HN 0.621 nan 8.310 nan 0.000 0.514 301 A N 0.441 123.261 122.820 -0.000 0.000 2.178 301 A HA 0.352 4.672 4.320 -0.000 0.000 0.211 301 A C 0.729 178.313 177.584 -0.000 0.000 1.157 301 A CA -0.004 52.033 52.037 -0.000 0.000 0.780 301 A CB -0.131 18.869 19.000 -0.000 0.000 0.828 301 A HN 0.379 nan 8.150 nan 0.000 0.476 302 L N 0.842 122.065 121.223 -0.000 0.000 2.452 302 L HA 0.159 4.499 4.340 -0.000 0.000 0.267 302 L C 0.093 176.963 176.870 -0.000 0.000 1.188 302 L CA -0.648 54.192 54.840 -0.000 0.000 0.821 302 L CB 0.380 42.439 42.059 -0.000 0.000 1.102 302 L HN 0.188 nan 8.230 nan 0.000 0.470 303 E N 2.845 123.045 120.200 -0.000 0.000 2.324 303 E HA 0.239 4.589 4.350 -0.000 0.000 0.271 303 E C -0.658 175.942 176.600 -0.000 0.000 1.028 303 E CA 0.225 56.625 56.400 -0.000 0.000 0.890 303 E CB 1.048 30.748 29.700 -0.000 0.000 1.004 303 E HN 0.408 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