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 3mtu_1_D DATA FIRST_RESID 0 DATA SEQUENCE SXDAIKKKXQ XLKLDKENAL DRAEQAEADK XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXDFYFG KLRNIELICQ ENEGENDPVL QRIVDILYAT DATA SEQUENCE DE 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.600 174.600 -0.000 0.000 1.055 0 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 0 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 3 A N 1.094 123.914 122.820 -0.000 0.000 1.933 3 A HA -0.021 4.299 4.320 -0.000 0.000 0.218 3 A C 2.174 179.758 177.584 -0.000 0.000 1.175 3 A CA 1.157 53.194 52.037 -0.000 0.000 0.628 3 A CB -0.664 18.336 19.000 -0.000 0.000 0.814 3 A HN 0.280 nan 8.150 nan 0.000 0.444 4 I N -0.641 119.929 120.570 -0.000 0.000 2.202 4 I HA -0.256 3.914 4.170 -0.000 0.000 0.242 4 I C 2.460 178.577 176.117 -0.000 0.000 1.091 4 I CA 1.538 62.838 61.300 -0.000 0.000 1.368 4 I CB -0.237 37.763 38.000 -0.000 0.000 1.058 4 I HN 0.257 nan 8.210 nan 0.000 0.410 5 K N 0.801 121.201 120.400 -0.000 0.000 2.032 5 K HA -0.246 4.074 4.320 -0.000 0.000 0.209 5 K C 2.171 178.770 176.600 -0.001 0.000 1.048 5 K CA 1.508 57.795 56.287 -0.001 0.000 0.927 5 K CB -0.194 32.306 32.500 -0.001 0.000 0.712 5 K HN 0.172 nan 8.250 nan 0.000 0.441 6 K N 1.872 122.272 120.400 -0.000 0.000 2.032 6 K HA -0.161 4.159 4.320 -0.000 0.000 0.209 6 K C 1.043 177.643 176.600 -0.000 0.000 1.048 6 K CA 1.223 57.509 56.287 -0.000 0.000 0.927 6 K CB 0.026 32.526 32.500 -0.000 0.000 0.712 6 K HN -0.048 nan 8.250 nan 0.000 0.441 12 K N 1.169 121.569 120.400 -0.001 0.000 2.026 12 K HA -0.048 4.272 4.320 -0.000 0.000 0.208 12 K C 1.902 178.501 176.600 -0.002 0.000 1.048 12 K CA 1.562 57.848 56.287 -0.002 0.000 0.929 12 K CB -0.073 32.426 32.500 -0.002 0.000 0.713 12 K HN 0.201 nan 8.250 nan 0.000 0.439 13 L N 1.032 122.254 121.223 -0.001 0.000 2.046 13 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 13 L C 1.862 178.731 176.870 -0.001 0.000 1.077 13 L CA 1.085 55.924 54.840 -0.002 0.000 0.747 13 L CB -0.517 41.541 42.059 -0.001 0.000 0.896 13 L HN 0.186 nan 8.230 nan 0.000 0.432 14 D N 0.079 120.479 120.400 -0.001 0.000 2.123 14 D HA -0.204 4.436 4.640 -0.000 0.000 0.196 14 D C 2.135 178.435 176.300 -0.001 0.000 0.992 14 D CA 1.045 55.045 54.000 -0.000 0.000 0.833 14 D CB -0.157 40.644 40.800 -0.000 0.000 0.954 14 D HN 0.150 nan 8.370 nan 0.000 0.455 15 K N 1.151 121.550 120.400 -0.001 0.000 2.026 15 K HA -0.169 4.151 4.320 -0.000 0.000 0.208 15 K C 1.843 178.442 176.600 -0.002 0.000 1.048 15 K CA 1.162 57.448 56.287 -0.002 0.000 0.929 15 K CB -0.070 32.429 32.500 -0.002 0.000 0.713 15 K HN 0.139 nan 8.250 nan 0.000 0.439 16 E N 0.287 120.485 120.200 -0.003 0.000 2.077 16 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 16 E C 1.933 178.531 176.600 -0.003 0.000 0.989 16 E CA 1.129 57.527 56.400 -0.003 0.000 0.800 16 E CB -0.018 29.680 29.700 -0.003 0.000 0.746 16 E HN 0.332 nan 8.360 nan 0.000 0.452 17 N N 0.420 119.118 118.700 -0.002 0.000 2.120 17 N HA -0.138 4.602 4.740 -0.000 0.000 0.188 17 N C 1.646 177.155 175.510 -0.002 0.000 1.024 17 N CA 1.301 54.350 53.050 -0.002 0.000 0.852 17 N CB -0.270 38.217 38.487 -0.001 0.000 1.003 17 N HN 0.133 nan 8.380 nan 0.000 0.424 18 A N 1.189 124.008 122.820 -0.001 0.000 1.897 18 A HA 0.013 4.333 4.320 -0.000 0.000 0.215 18 A C 2.390 179.972 177.584 -0.002 0.000 1.181 18 A CA 0.687 52.724 52.037 -0.001 0.000 0.620 18 A CB -0.651 18.349 19.000 -0.000 0.000 0.821 18 A HN 0.186 nan 8.150 nan 0.000 0.443 19 L N -0.435 120.785 121.223 -0.004 0.000 2.083 19 L HA -0.206 4.134 4.340 -0.000 0.000 0.209 19 L C 2.044 178.909 176.870 -0.007 0.000 1.083 19 L CA 1.412 56.249 54.840 -0.005 0.000 0.752 19 L CB -0.652 41.404 42.059 -0.006 0.000 0.899 19 L HN 0.303 nan 8.230 nan 0.000 0.433 20 D N -0.094 120.302 120.400 -0.007 0.000 2.097 20 D HA -0.147 4.493 4.640 -0.000 0.000 0.195 20 D C 2.335 178.630 176.300 -0.008 0.000 0.989 20 D CA 1.035 55.030 54.000 -0.008 0.000 0.827 20 D CB -0.070 40.725 40.800 -0.007 0.000 0.966 20 D HN 0.156 nan 8.370 nan 0.000 0.456 21 R N 0.405 120.903 120.500 -0.004 0.000 2.083 21 R HA -0.107 4.233 4.340 -0.000 0.000 0.237 21 R C 2.245 178.544 176.300 -0.003 0.000 1.137 21 R CA 1.434 57.533 56.100 -0.001 0.000 0.951 21 R CB -0.264 30.038 30.300 0.003 0.000 0.851 21 R HN 0.114 nan 8.270 nan 0.000 0.434 22 A N 1.003 123.821 122.820 -0.004 0.000 1.877 22 A HA -0.208 4.112 4.320 -0.000 0.000 0.216 22 A C 1.915 179.492 177.584 -0.011 0.000 1.186 22 A CA 1.544 53.577 52.037 -0.006 0.000 0.620 22 A CB -0.405 18.592 19.000 -0.006 0.000 0.822 22 A HN 0.346 nan 8.150 nan 0.000 0.443 23 E N -1.077 119.115 120.200 -0.014 0.000 2.077 23 E HA -0.258 4.091 4.350 -0.000 0.000 0.193 23 E C 2.270 178.855 176.600 -0.026 0.000 0.989 23 E CA 1.479 57.868 56.400 -0.019 0.000 0.800 23 E CB -0.117 29.572 29.700 -0.018 0.000 0.746 23 E HN 0.671 nan 8.360 nan 0.000 0.452 24 Q N 0.702 120.488 119.800 -0.024 0.000 2.046 24 Q HA -0.093 4.247 4.340 -0.000 0.000 0.200 24 Q C 1.960 177.939 176.000 -0.035 0.000 0.975 24 Q CA 1.858 57.642 55.803 -0.031 0.000 0.836 24 Q CB -0.376 28.349 28.738 -0.022 0.000 0.896 24 Q HN 0.237 nan 8.270 nan 0.000 0.428 25 A N 0.239 123.049 122.820 -0.018 0.000 1.902 25 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 25 A C 1.963 179.532 177.584 -0.026 0.000 1.181 25 A CA 1.750 53.781 52.037 -0.010 0.000 0.623 25 A CB -0.633 18.374 19.000 0.011 0.000 0.818 25 A HN 0.555 nan 8.150 nan 0.000 0.443 26 E N -0.363 119.822 120.200 -0.027 0.000 2.077 26 E HA -0.088 4.262 4.350 -0.000 0.000 0.193 26 E C 2.301 178.874 176.600 -0.044 0.000 0.989 26 E CA 1.017 57.399 56.400 -0.031 0.000 0.800 26 E CB -0.271 29.413 29.700 -0.027 0.000 0.746 26 E HN 0.629 nan 8.360 nan 0.000 0.452 27 A N 1.477 124.265 122.820 -0.053 0.000 1.898 27 A HA -0.219 4.101 4.320 -0.000 0.000 0.216 27 A C 1.686 179.206 177.584 -0.106 0.000 1.181 27 A CA 1.743 53.742 52.037 -0.064 0.000 0.620 27 A CB -0.382 18.574 19.000 -0.072 0.000 0.819 27 A HN 0.107 nan 8.150 nan 0.000 0.442 28 D N 0.067 120.363 120.400 -0.172 0.000 2.097 28 D HA -0.095 4.544 4.640 -0.000 0.000 0.195 28 D C 1.282 177.225 176.300 -0.595 0.000 0.989 28 D CA 1.125 54.885 54.000 -0.399 0.000 0.827 28 D CB -0.322 40.291 40.800 -0.312 0.000 0.966 28 D HN 0.575 nan 8.370 nan 0.000 0.456 216 F N 1.904 121.806 119.950 -0.079 0.000 2.102 216 F HA -0.163 4.364 4.527 -0.000 0.000 0.298 216 F C 2.029 177.881 175.800 0.087 0.000 1.105 216 F CA 1.634 59.603 58.000 -0.052 0.000 1.239 216 F CB -0.237 38.663 39.000 -0.166 0.000 0.991 216 F HN -0.098 nan 8.300 nan 0.000 0.474 217 Y N -0.918 119.389 120.300 0.011 0.000 2.200 217 Y HA -0.171 4.379 4.550 -0.000 0.000 0.290 217 Y C 2.405 178.285 175.900 -0.034 0.000 1.137 217 Y CA 0.959 59.003 58.100 -0.094 0.000 1.163 217 Y CB -1.796 36.680 38.460 0.027 0.000 0.988 217 Y HN 0.205 nan 8.280 nan 0.000 0.518 218 F N 0.689 120.697 119.950 0.097 0.000 2.171 218 F HA -0.058 4.469 4.527 0.000 0.000 0.300 218 F C 2.370 178.176 175.800 0.010 0.000 1.090 218 F CA 1.519 59.549 58.000 0.050 0.000 1.293 218 F CB -0.655 38.375 39.000 0.049 0.000 1.013 218 F HN 0.018 nan 8.300 nan 0.000 0.486 219 G N 0.127 108.964 108.800 0.062 0.000 2.418 219 G HA2 -0.265 3.694 3.960 -0.000 0.000 0.217 219 G HA3 -0.265 3.694 3.960 -0.000 0.000 0.217 219 G C 1.756 176.566 174.900 -0.151 0.000 1.158 219 G CA 0.870 45.946 45.100 -0.039 0.000 0.771 219 G HN 0.340 nan 8.290 nan 0.000 0.545 220 K N -0.144 120.144 120.400 -0.187 0.000 2.057 220 K HA 0.101 4.420 4.320 -0.000 0.000 0.206 220 K C 2.509 178.993 176.600 -0.193 0.000 1.050 220 K CA 0.679 56.845 56.287 -0.202 0.000 0.935 220 K CB -0.295 32.056 32.500 -0.247 0.000 0.715 220 K HN 0.256 nan 8.250 nan 0.000 0.439 221 L N 0.660 121.750 121.223 -0.222 0.000 2.083 221 L HA -0.194 4.146 4.340 -0.000 0.000 0.209 221 L C 2.610 179.303 176.870 -0.295 0.000 1.083 221 L CA 1.031 55.720 54.840 -0.251 0.000 0.752 221 L CB -0.352 41.554 42.059 -0.255 0.000 0.899 221 L HN 0.106 nan 8.230 nan 0.000 0.433 222 R N 0.696 120.961 120.500 -0.392 0.000 2.075 222 R HA -0.124 4.216 4.340 -0.000 0.000 0.232 222 R C 1.987 178.187 176.300 -0.167 0.000 1.126 222 R CA 1.519 57.435 56.100 -0.306 0.000 0.963 222 R CB -0.487 29.607 30.300 -0.342 0.000 0.858 222 R HN 0.344 nan 8.270 nan 0.000 0.435 223 N N 0.402 119.014 118.700 -0.146 0.000 2.142 223 N HA -0.118 4.622 4.740 -0.000 0.000 0.186 223 N C 1.859 177.312 175.510 -0.095 0.000 1.023 223 N CA 1.764 54.756 53.050 -0.097 0.000 0.852 223 N CB -0.198 38.239 38.487 -0.085 0.000 0.998 223 N HN 0.284 nan 8.380 nan 0.000 0.424 224 I N 1.547 122.046 120.570 -0.119 0.000 2.208 224 I HA -0.241 3.929 4.170 -0.000 0.000 0.245 224 I C 2.506 178.555 176.117 -0.113 0.000 1.097 224 I CA 1.093 62.325 61.300 -0.113 0.000 1.363 224 I CB -0.235 37.687 38.000 -0.130 0.000 1.051 224 I HN 0.217 nan 8.210 nan 0.000 0.413 225 E N 1.033 121.155 120.200 -0.130 0.000 2.058 225 E HA -0.286 4.064 4.350 -0.000 0.000 0.194 225 E C 2.260 178.829 176.600 -0.052 0.000 0.997 225 E CA 1.431 57.769 56.400 -0.105 0.000 0.801 225 E CB -0.054 29.596 29.700 -0.083 0.000 0.746 225 E HN 0.290 nan 8.360 nan 0.000 0.450 226 L N 1.079 122.273 121.223 -0.049 0.000 2.012 226 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 226 L C 2.253 179.107 176.870 -0.027 0.000 1.073 226 L CA 1.597 56.421 54.840 -0.028 0.000 0.748 226 L CB -0.391 41.650 42.059 -0.030 0.000 0.891 226 L HN 0.267 nan 8.230 nan 0.000 0.431 227 I N -1.813 118.733 120.570 -0.039 0.000 2.163 227 I HA -0.404 3.765 4.170 -0.000 0.000 0.243 227 I C 2.523 178.620 176.117 -0.033 0.000 1.085 227 I CA 1.415 62.694 61.300 -0.036 0.000 1.347 227 I CB -0.533 37.441 38.000 -0.043 0.000 1.044 227 I HN 0.363 nan 8.210 nan 0.000 0.408 228 C N 0.274 119.547 119.300 -0.045 0.000 2.413 228 C HA -0.187 4.272 4.460 -0.000 0.000 0.276 228 C C 2.839 177.820 174.990 -0.015 0.000 1.248 228 C CA 0.868 59.862 59.018 -0.041 0.000 1.742 228 C CB -1.163 26.535 27.740 -0.070 0.000 2.017 228 C HN 0.523 nan 8.230 nan 0.000 0.481 229 Q N 0.386 120.184 119.800 -0.003 0.000 2.170 229 Q HA -0.207 4.133 4.340 -0.000 0.000 0.203 229 Q C 1.994 177.997 176.000 0.006 0.000 0.976 229 Q CA 1.427 57.238 55.803 0.015 0.000 0.858 229 Q CB -0.216 28.537 28.738 0.026 0.000 0.907 229 Q HN 0.711 nan 8.270 nan 0.000 0.433 230 E N 0.516 120.714 120.200 -0.002 0.000 2.153 230 E HA -0.159 4.191 4.350 -0.000 0.000 0.194 230 E C 0.612 177.210 176.600 -0.004 0.000 0.988 230 E CA 1.040 57.438 56.400 -0.003 0.000 0.811 230 E CB 0.009 29.704 29.700 -0.008 0.000 0.746 230 E HN 0.373 nan 8.360 nan 0.000 0.466 231 N N 0.016 118.712 118.700 -0.006 0.000 2.238 231 N HA 0.052 4.792 4.740 -0.000 0.000 0.222 231 N C 0.443 175.952 175.510 -0.003 0.000 1.133 231 N CA -0.093 52.953 53.050 -0.007 0.000 0.854 231 N CB 0.553 39.033 38.487 -0.012 0.000 1.041 231 N HN 0.104 nan 8.380 nan 0.000 0.510 232 E N 0.479 120.681 120.200 0.002 0.000 2.097 232 E HA -0.178 4.172 4.350 -0.000 0.000 0.196 232 E C 1.984 178.587 176.600 0.006 0.000 1.000 232 E CA 1.325 57.730 56.400 0.008 0.000 0.804 232 E CB -0.111 29.598 29.700 0.015 0.000 0.740 232 E HN 0.494 nan 8.360 nan 0.000 0.454 233 G N 0.462 109.264 108.800 0.004 0.000 2.534 233 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.217 233 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.217 233 G C 1.120 176.020 174.900 0.001 0.000 1.128 233 G CA 0.073 45.175 45.100 0.003 0.000 0.784 233 G HN 0.171 nan 8.290 nan 0.000 0.542 234 E N 0.639 120.838 120.200 -0.001 0.000 2.409 234 E HA -0.081 4.269 4.350 -0.000 0.000 0.198 234 E C 0.383 176.981 176.600 -0.003 0.000 1.024 234 E CA 0.256 56.655 56.400 -0.003 0.000 0.861 234 E CB -0.214 29.483 29.700 -0.005 0.000 0.788 234 E HN 0.589 nan 8.360 nan 0.000 0.521 235 N N 2.113 120.812 118.700 -0.001 0.000 2.716 235 N HA -0.178 4.562 4.740 -0.000 0.000 0.250 235 N C -0.583 174.925 175.510 -0.004 0.000 1.033 235 N CA 0.549 53.599 53.050 -0.001 0.000 0.727 235 N CB -0.817 37.670 38.487 0.000 0.000 0.950 235 N HN 0.186 nan 8.380 nan 0.000 0.541 236 D N 0.480 120.876 120.400 -0.007 0.000 2.371 236 D HA 0.049 4.689 4.640 -0.000 0.000 0.256 236 D C -1.012 175.281 176.300 -0.012 0.000 1.193 236 D CA -2.005 51.989 54.000 -0.010 0.000 0.881 236 D CB 1.065 41.856 40.800 -0.013 0.000 1.143 236 D HN 0.110 nan 8.370 nan 0.000 0.473 237 P HA -0.138 nan 4.420 nan 0.000 0.218 237 P C 1.636 178.926 177.300 -0.017 0.000 1.149 237 P CA 0.465 63.558 63.100 -0.012 0.000 0.817 237 P CB 0.420 32.114 31.700 -0.010 0.000 0.785 238 V N 0.367 120.269 119.914 -0.019 0.000 2.307 238 V HA -0.198 3.921 4.120 -0.000 0.000 0.245 238 V C 2.746 178.820 176.094 -0.033 0.000 1.045 238 V CA 1.527 63.812 62.300 -0.025 0.000 1.024 238 V CB -1.249 30.559 31.823 -0.025 0.000 0.651 238 V HN 0.016 nan 8.190 nan 0.000 0.449 239 L N -0.571 120.633 121.223 -0.032 0.000 2.201 239 L HA -0.206 4.133 4.340 -0.000 0.000 0.212 239 L C 2.620 179.463 176.870 -0.045 0.000 1.105 239 L CA 1.368 56.183 54.840 -0.042 0.000 0.775 239 L CB -0.600 41.438 42.059 -0.035 0.000 0.913 239 L HN 0.388 nan 8.230 nan 0.000 0.440 240 Q N -0.269 119.513 119.800 -0.030 0.000 2.119 240 Q HA -0.163 4.177 4.340 -0.000 0.000 0.201 240 Q C 2.373 178.354 176.000 -0.033 0.000 0.972 240 Q CA 1.235 57.024 55.803 -0.023 0.000 0.847 240 Q CB -0.033 28.700 28.738 -0.009 0.000 0.903 240 Q HN 0.412 nan 8.270 nan 0.000 0.433 241 R N 0.222 120.701 120.500 -0.034 0.000 2.081 241 R HA -0.114 4.226 4.340 -0.000 0.000 0.235 241 R C 2.211 178.474 176.300 -0.062 0.000 1.131 241 R CA 1.230 57.306 56.100 -0.039 0.000 0.960 241 R CB -0.287 29.993 30.300 -0.034 0.000 0.856 241 R HN 0.291 nan 8.270 nan 0.000 0.436 242 I N 0.115 120.639 120.570 -0.076 0.000 2.252 242 I HA -0.245 3.924 4.170 -0.000 0.000 0.245 242 I C 2.250 178.269 176.117 -0.164 0.000 1.102 242 I CA 1.009 62.246 61.300 -0.106 0.000 1.385 242 I CB -0.185 37.756 38.000 -0.099 0.000 1.064 242 I HN -0.025 nan 8.210 nan 0.000 0.414 243 V N 0.956 120.769 119.914 -0.169 0.000 2.343 243 V HA -0.341 3.779 4.120 -0.000 0.000 0.247 243 V C 2.189 178.128 176.094 -0.259 0.000 1.051 243 V CA 2.414 64.544 62.300 -0.283 0.000 1.036 243 V CB -0.666 31.066 31.823 -0.152 0.000 0.654 243 V HN 0.508 nan 8.190 nan 0.000 0.451 244 D N -0.208 120.130 120.400 -0.103 0.000 2.144 244 D HA -0.178 4.461 4.640 -0.000 0.000 0.199 244 D C 1.986 178.253 176.300 -0.055 0.000 0.984 244 D CA 1.250 55.229 54.000 -0.035 0.000 0.834 244 D CB -0.044 40.749 40.800 -0.011 0.000 0.955 244 D HN 0.277 nan 8.370 nan 0.000 0.465 245 I N 0.527 121.042 120.570 -0.090 0.000 2.179 245 I HA -0.217 3.953 4.170 -0.000 0.000 0.242 245 I C 2.484 178.533 176.117 -0.113 0.000 1.088 245 I CA 0.868 62.118 61.300 -0.083 0.000 1.357 245 I CB -1.167 36.782 38.000 -0.085 0.000 1.051 245 I HN 0.244 nan 8.210 nan 0.000 0.409 246 L N -0.444 120.638 121.223 -0.236 0.000 2.013 246 L HA -0.257 4.083 4.340 -0.000 0.000 0.212 246 L C 2.145 178.918 176.870 -0.163 0.000 1.073 246 L CA 1.840 56.491 54.840 -0.316 0.000 0.753 246 L CB -0.730 40.949 42.059 -0.634 0.000 0.890 246 L HN 0.258 nan 8.230 nan 0.000 0.432 247 Y N -0.582 119.717 120.300 -0.002 0.000 2.468 247 Y HA 0.378 4.927 4.550 -0.000 0.000 0.268 247 Y C 1.292 177.199 175.900 0.012 0.000 1.177 247 Y CA -0.835 57.270 58.100 0.009 0.000 1.265 247 Y CB -0.060 38.404 38.460 0.005 0.000 1.103 247 Y HN 0.058 nan 8.280 nan 0.000 0.522 248 A N 0.341 123.231 122.820 0.117 0.000 2.445 248 A HA 0.197 4.516 4.320 -0.000 0.000 0.242 248 A C 1.151 178.782 177.584 0.077 0.000 1.075 248 A CA 0.509 52.592 52.037 0.076 0.000 0.777 248 A CB 0.513 19.534 19.000 0.035 0.000 1.013 248 A HN 0.263 nan 8.150 nan 0.000 0.493 249 T N 0.071 114.661 114.554 0.060 0.000 2.959 249 T HA 0.094 4.444 4.350 -0.000 0.000 0.254 249 T C 0.422 175.145 174.700 0.038 0.000 1.003 249 T CA 0.476 62.608 62.100 0.053 0.000 0.950 249 T CB -0.397 68.500 68.868 0.049 0.000 1.090 249 T HN 0.860 nan 8.240 nan 0.000 0.503 250 D N 2.055 122.474 120.400 0.032 0.000 2.417 250 D HA 0.084 4.724 4.640 -0.000 0.000 0.250 250 D C 0.378 176.691 176.300 0.022 0.000 1.166 250 D CA 0.343 54.357 54.000 0.023 0.000 0.881 250 D CB 0.700 41.511 40.800 0.018 0.000 1.164 250 D HN 0.407 nan 8.370 nan 0.000 0.467 251 E N 0.000 120.212 120.200 0.021 0.000 2.725 251 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 251 E CA 0.000 56.412 56.400 0.021 0.000 0.976 251 E CB 0.000 29.713 29.700 0.022 0.000 0.812 251 E HN 0.000 nan 8.360 nan 0.000 0.440