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_C 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 D 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 1.098 123.918 122.820 -0.000 0.000 1.930 3 A HA 0.015 4.335 4.320 -0.000 0.000 0.217 3 A C 2.146 179.730 177.584 -0.000 0.000 1.175 3 A CA 1.091 53.128 52.037 -0.000 0.000 0.627 3 A CB -0.659 18.341 19.000 -0.000 0.000 0.815 3 A HN 0.287 nan 8.150 nan 0.000 0.443 4 I N -0.676 119.894 120.570 -0.000 0.000 2.252 4 I HA -0.236 3.934 4.170 -0.000 0.000 0.245 4 I C 2.424 178.541 176.117 -0.000 0.000 1.102 4 I CA 1.374 62.674 61.300 -0.000 0.000 1.385 4 I CB -0.276 37.724 38.000 -0.000 0.000 1.064 4 I HN 0.266 nan 8.210 nan 0.000 0.414 5 K N 0.968 121.368 120.400 -0.000 0.000 2.057 5 K HA -0.222 4.097 4.320 -0.000 0.000 0.207 5 K C 2.187 178.787 176.600 -0.001 0.000 1.049 5 K CA 1.329 57.616 56.287 -0.001 0.000 0.931 5 K CB -0.162 32.338 32.500 -0.001 0.000 0.714 5 K HN 0.179 nan 8.250 nan 0.000 0.440 6 K N 1.912 122.312 120.400 -0.000 0.000 2.063 6 K HA -0.155 4.165 4.320 -0.000 0.000 0.208 6 K C 1.096 177.696 176.600 -0.000 0.000 1.048 6 K CA 1.184 57.471 56.287 -0.000 0.000 0.928 6 K CB 0.050 32.550 32.500 -0.000 0.000 0.713 6 K HN -0.037 nan 8.250 nan 0.000 0.442 12 K N 1.099 121.499 120.400 -0.001 0.000 2.026 12 K HA -0.002 4.318 4.320 -0.000 0.000 0.208 12 K C 1.907 178.506 176.600 -0.001 0.000 1.048 12 K CA 1.402 57.688 56.287 -0.001 0.000 0.929 12 K CB -0.003 32.496 32.500 -0.001 0.000 0.713 12 K HN 0.215 nan 8.250 nan 0.000 0.439 13 L N 1.065 122.287 121.223 -0.001 0.000 2.093 13 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 13 L C 1.816 178.685 176.870 -0.001 0.000 1.085 13 L CA 1.038 55.877 54.840 -0.001 0.000 0.755 13 L CB -0.425 41.633 42.059 -0.001 0.000 0.904 13 L HN 0.155 nan 8.230 nan 0.000 0.435 14 D N 0.062 120.461 120.400 -0.001 0.000 2.117 14 D HA -0.197 4.443 4.640 -0.000 0.000 0.198 14 D C 2.068 178.368 176.300 -0.000 0.000 0.982 14 D CA 1.056 55.056 54.000 -0.000 0.000 0.828 14 D CB -0.066 40.734 40.800 -0.000 0.000 0.967 14 D HN 0.199 nan 8.370 nan 0.000 0.464 15 K N 0.941 121.341 120.400 -0.001 0.000 2.032 15 K HA -0.200 4.119 4.320 -0.000 0.000 0.209 15 K C 1.861 178.461 176.600 -0.001 0.000 1.048 15 K CA 1.375 57.661 56.287 -0.001 0.000 0.927 15 K CB 0.038 32.537 32.500 -0.001 0.000 0.712 15 K HN 0.098 nan 8.250 nan 0.000 0.441 16 E N 0.148 120.347 120.200 -0.002 0.000 2.058 16 E HA -0.193 4.157 4.350 -0.000 0.000 0.194 16 E C 1.966 178.565 176.600 -0.002 0.000 0.997 16 E CA 1.327 57.726 56.400 -0.002 0.000 0.801 16 E CB -0.080 29.618 29.700 -0.002 0.000 0.746 16 E HN 0.368 nan 8.360 nan 0.000 0.450 17 N N 0.743 119.442 118.700 -0.002 0.000 2.069 17 N HA -0.173 4.567 4.740 -0.000 0.000 0.191 17 N C 1.727 177.237 175.510 -0.001 0.000 1.031 17 N CA 1.438 54.488 53.050 -0.001 0.000 0.852 17 N CB -0.532 37.954 38.487 -0.001 0.000 1.018 17 N HN 0.147 nan 8.380 nan 0.000 0.423 18 A N 1.246 124.066 122.820 -0.000 0.000 1.908 18 A HA -0.075 4.245 4.320 -0.000 0.000 0.218 18 A C 2.444 180.028 177.584 -0.000 0.000 1.181 18 A CA 1.032 53.070 52.037 0.000 0.000 0.627 18 A CB -0.817 18.184 19.000 0.001 0.000 0.818 18 A HN 0.227 nan 8.150 nan 0.000 0.445 19 L N -0.610 120.612 121.223 -0.001 0.000 2.046 19 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 19 L C 2.231 179.099 176.870 -0.003 0.000 1.077 19 L CA 1.508 56.347 54.840 -0.002 0.000 0.747 19 L CB -0.711 41.347 42.059 -0.003 0.000 0.896 19 L HN 0.301 nan 8.230 nan 0.000 0.432 20 D N -0.259 120.139 120.400 -0.003 0.000 2.116 20 D HA -0.235 4.405 4.640 -0.000 0.000 0.193 20 D C 2.205 178.503 176.300 -0.004 0.000 0.998 20 D CA 1.212 55.210 54.000 -0.005 0.000 0.836 20 D CB -0.194 40.603 40.800 -0.005 0.000 0.951 20 D HN 0.166 nan 8.370 nan 0.000 0.449 21 R N 0.468 120.967 120.500 -0.001 0.000 2.091 21 R HA -0.115 4.225 4.340 -0.000 0.000 0.238 21 R C 2.072 178.374 176.300 0.003 0.000 1.136 21 R CA 1.546 57.647 56.100 0.002 0.000 0.959 21 R CB -0.193 30.110 30.300 0.004 0.000 0.856 21 R HN 0.145 nan 8.270 nan 0.000 0.437 22 A N 1.055 123.877 122.820 0.002 0.000 1.930 22 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 22 A C 2.062 179.646 177.584 0.001 0.000 1.175 22 A CA 1.469 53.508 52.037 0.003 0.000 0.627 22 A CB -0.556 18.445 19.000 0.001 0.000 0.815 22 A HN 0.530 nan 8.150 nan 0.000 0.443 23 E N -0.398 119.801 120.200 -0.002 0.000 2.051 23 E HA -0.272 4.078 4.350 -0.000 0.000 0.192 23 E C 2.148 178.744 176.600 -0.007 0.000 0.991 23 E CA 1.740 58.137 56.400 -0.005 0.000 0.799 23 E CB -0.166 29.530 29.700 -0.007 0.000 0.748 23 E HN 0.579 nan 8.360 nan 0.000 0.449 24 Q N 0.635 120.431 119.800 -0.007 0.000 2.079 24 Q HA -0.056 4.284 4.340 -0.000 0.000 0.200 24 Q C 1.910 177.909 176.000 -0.002 0.000 0.974 24 Q CA 2.113 57.909 55.803 -0.012 0.000 0.840 24 Q CB -0.558 28.173 28.738 -0.012 0.000 0.898 24 Q HN 0.308 nan 8.270 nan 0.000 0.430 25 A N 0.317 123.143 122.820 0.010 0.000 1.902 25 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 25 A C 1.965 179.567 177.584 0.030 0.000 1.181 25 A CA 1.746 53.799 52.037 0.027 0.000 0.623 25 A CB -0.628 18.388 19.000 0.026 0.000 0.818 25 A HN 0.554 nan 8.150 nan 0.000 0.443 26 E N -0.350 119.860 120.200 0.016 0.000 2.110 26 E HA -0.092 4.258 4.350 -0.000 0.000 0.193 26 E C 2.320 178.931 176.600 0.019 0.000 0.988 26 E CA 0.908 57.316 56.400 0.014 0.000 0.804 26 E CB -0.281 29.420 29.700 0.002 0.000 0.745 26 E HN 0.628 nan 8.360 nan 0.000 0.458 27 A N 1.686 124.509 122.820 0.005 0.000 1.877 27 A HA -0.237 4.083 4.320 -0.000 0.000 0.216 27 A C 1.709 179.290 177.584 -0.005 0.000 1.186 27 A CA 1.881 53.915 52.037 -0.005 0.000 0.620 27 A CB -0.436 18.543 19.000 -0.035 0.000 0.822 27 A HN 0.102 nan 8.150 nan 0.000 0.443 28 D N -0.062 120.328 120.400 -0.016 0.000 2.117 28 D HA -0.083 4.557 4.640 -0.000 0.000 0.197 28 D C 1.298 177.615 176.300 0.029 0.000 0.987 28 D CA 1.233 55.208 54.000 -0.041 0.000 0.829 28 D CB -0.296 40.522 40.800 0.029 0.000 0.961 28 D HN 0.617 nan 8.370 nan 0.000 0.460 216 F N 1.913 121.824 119.950 -0.064 0.000 2.043 216 F HA -0.231 4.296 4.527 0.000 0.000 0.297 216 F C 2.109 177.857 175.800 -0.085 0.000 1.121 216 F CA 1.834 59.739 58.000 -0.158 0.000 1.199 216 F CB -0.435 38.337 39.000 -0.380 0.000 0.968 216 F HN -0.061 nan 8.300 nan 0.000 0.478 217 Y N -1.278 119.057 120.300 0.059 0.000 2.242 217 Y HA -0.167 4.383 4.550 -0.000 0.000 0.291 217 Y C 2.342 178.232 175.900 -0.017 0.000 1.137 217 Y CA 1.281 59.341 58.100 -0.066 0.000 1.181 217 Y CB -1.472 37.017 38.460 0.049 0.000 0.989 217 Y HN 0.195 nan 8.280 nan 0.000 0.527 218 F N 0.430 120.438 119.950 0.096 0.000 2.146 218 F HA -0.029 4.498 4.527 -0.000 0.000 0.298 218 F C 2.383 178.186 175.800 0.003 0.000 1.096 218 F CA 1.468 59.498 58.000 0.050 0.000 1.275 218 F CB -0.702 38.331 39.000 0.055 0.000 1.008 218 F HN 0.009 nan 8.300 nan 0.000 0.480 219 G N 0.189 109.019 108.800 0.050 0.000 2.442 219 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.219 219 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.219 219 G C 1.755 176.550 174.900 -0.174 0.000 1.141 219 G CA 0.944 46.009 45.100 -0.058 0.000 0.763 219 G HN 0.346 nan 8.290 nan 0.000 0.554 220 K N -0.194 120.082 120.400 -0.206 0.000 2.057 220 K HA 0.125 4.445 4.320 -0.000 0.000 0.206 220 K C 2.491 178.970 176.600 -0.202 0.000 1.050 220 K CA 0.595 56.759 56.287 -0.205 0.000 0.935 220 K CB -0.259 32.112 32.500 -0.215 0.000 0.715 220 K HN 0.263 nan 8.250 nan 0.000 0.439 221 L N 0.613 121.687 121.223 -0.248 0.000 2.046 221 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 221 L C 2.632 179.305 176.870 -0.329 0.000 1.077 221 L CA 0.992 55.662 54.840 -0.284 0.000 0.747 221 L CB -0.337 41.534 42.059 -0.314 0.000 0.896 221 L HN 0.105 nan 8.230 nan 0.000 0.432 222 R N 0.943 121.177 120.500 -0.443 0.000 2.081 222 R HA -0.153 4.186 4.340 -0.000 0.000 0.235 222 R C 1.808 178.004 176.300 -0.173 0.000 1.131 222 R CA 1.965 57.872 56.100 -0.322 0.000 0.960 222 R CB -0.682 29.418 30.300 -0.333 0.000 0.856 222 R HN 0.396 nan 8.270 nan 0.000 0.436 223 N N -0.479 118.129 118.700 -0.154 0.000 2.166 223 N HA -0.102 4.638 4.740 -0.000 0.000 0.186 223 N C 1.657 177.107 175.510 -0.099 0.000 1.019 223 N CA 1.643 54.631 53.050 -0.103 0.000 0.856 223 N CB -0.131 38.301 38.487 -0.092 0.000 0.993 223 N HN 0.203 nan 8.380 nan 0.000 0.426 224 I N 0.903 121.398 120.570 -0.124 0.000 2.252 224 I HA -0.223 3.947 4.170 -0.000 0.000 0.245 224 I C 2.500 178.545 176.117 -0.119 0.000 1.102 224 I CA 0.983 62.213 61.300 -0.116 0.000 1.385 224 I CB -0.215 37.708 38.000 -0.129 0.000 1.064 224 I HN 0.244 nan 8.210 nan 0.000 0.414 225 E N 1.464 121.580 120.200 -0.140 0.000 2.058 225 E HA -0.243 4.106 4.350 -0.000 0.000 0.194 225 E C 2.340 178.906 176.600 -0.058 0.000 0.997 225 E CA 1.392 57.721 56.400 -0.118 0.000 0.801 225 E CB -0.060 29.584 29.700 -0.093 0.000 0.746 225 E HN 0.449 nan 8.360 nan 0.000 0.450 226 L N 0.503 121.695 121.223 -0.051 0.000 2.083 226 L HA -0.184 4.155 4.340 -0.000 0.000 0.209 226 L C 2.528 179.380 176.870 -0.029 0.000 1.083 226 L CA 0.877 55.700 54.840 -0.028 0.000 0.752 226 L CB -0.281 41.761 42.059 -0.027 0.000 0.899 226 L HN 0.236 nan 8.230 nan 0.000 0.433 227 I N -1.094 119.450 120.570 -0.043 0.000 2.179 227 I HA -0.338 3.832 4.170 -0.000 0.000 0.242 227 I C 2.624 178.719 176.117 -0.036 0.000 1.088 227 I CA 1.133 62.410 61.300 -0.038 0.000 1.357 227 I CB -0.407 37.565 38.000 -0.046 0.000 1.051 227 I HN 0.366 nan 8.210 nan 0.000 0.409 228 C N 0.250 119.521 119.300 -0.049 0.000 2.413 228 C HA -0.193 4.267 4.460 -0.000 0.000 0.276 228 C C 2.851 177.829 174.990 -0.020 0.000 1.236 228 C CA 0.896 59.886 59.018 -0.045 0.000 1.735 228 C CB -1.177 26.516 27.740 -0.078 0.000 2.031 228 C HN 0.521 nan 8.230 nan 0.000 0.474 229 Q N 0.433 120.228 119.800 -0.007 0.000 2.084 229 Q HA -0.205 4.135 4.340 -0.000 0.000 0.202 229 Q C 2.072 178.075 176.000 0.005 0.000 0.978 229 Q CA 1.511 57.322 55.803 0.013 0.000 0.844 229 Q CB -0.239 28.515 28.738 0.027 0.000 0.898 229 Q HN 0.702 nan 8.270 nan 0.000 0.426 230 E N 0.410 120.608 120.200 -0.003 0.000 2.209 230 E HA -0.168 4.182 4.350 -0.000 0.000 0.196 230 E C 0.688 177.286 176.600 -0.005 0.000 0.993 230 E CA 1.031 57.428 56.400 -0.004 0.000 0.819 230 E CB -0.040 29.655 29.700 -0.008 0.000 0.745 230 E HN 0.363 nan 8.360 nan 0.000 0.477 231 N N -0.163 118.532 118.700 -0.008 0.000 2.214 231 N HA 0.041 4.781 4.740 -0.000 0.000 0.214 231 N C 0.663 176.169 175.510 -0.005 0.000 1.132 231 N CA -0.104 52.941 53.050 -0.008 0.000 0.856 231 N CB 0.553 39.032 38.487 -0.014 0.000 1.020 231 N HN 0.063 nan 8.380 nan 0.000 0.509 232 E N 0.489 120.689 120.200 -0.000 0.000 2.130 232 E HA -0.166 4.184 4.350 -0.000 0.000 0.196 232 E C 2.066 178.669 176.600 0.004 0.000 0.998 232 E CA 1.344 57.747 56.400 0.005 0.000 0.806 232 E CB -0.125 29.583 29.700 0.013 0.000 0.738 232 E HN 0.486 nan 8.360 nan 0.000 0.459 233 G N 0.429 109.230 108.800 0.002 0.000 2.462 233 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.220 233 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.220 233 G C 1.148 176.048 174.900 -0.000 0.000 1.121 233 G CA 0.639 45.740 45.100 0.002 0.000 0.758 233 G HN 0.263 nan 8.290 nan 0.000 0.559 234 E N 0.364 120.563 120.200 -0.002 0.000 2.333 234 E HA -0.085 4.265 4.350 -0.000 0.000 0.198 234 E C 0.485 177.083 176.600 -0.003 0.000 1.007 234 E CA 0.152 56.550 56.400 -0.004 0.000 0.845 234 E CB -0.014 29.682 29.700 -0.006 0.000 0.766 234 E HN 0.276 nan 8.360 nan 0.000 0.507 235 N N 2.250 120.949 118.700 -0.002 0.000 2.727 235 N HA -0.182 4.558 4.740 -0.000 0.000 0.249 235 N C -0.867 174.640 175.510 -0.004 0.000 1.048 235 N CA 0.871 53.920 53.050 -0.001 0.000 0.714 235 N CB -1.137 37.349 38.487 -0.000 0.000 0.959 235 N HN 0.272 nan 8.380 nan 0.000 0.544 236 D N 0.846 121.242 120.400 -0.007 0.000 2.339 236 D HA 0.110 4.750 4.640 -0.000 0.000 0.256 236 D C -0.881 175.412 176.300 -0.012 0.000 1.214 236 D CA -1.590 52.403 54.000 -0.010 0.000 0.877 236 D CB 1.082 41.874 40.800 -0.013 0.000 1.111 236 D HN 0.137 nan 8.370 nan 0.000 0.478 237 P HA -0.121 nan 4.420 nan 0.000 0.220 237 P C 1.561 178.851 177.300 -0.016 0.000 1.148 237 P CA 0.380 63.473 63.100 -0.011 0.000 0.803 237 P CB 0.530 32.225 31.700 -0.009 0.000 0.782 238 V N 0.785 120.688 119.914 -0.018 0.000 2.270 238 V HA -0.211 3.909 4.120 -0.000 0.000 0.245 238 V C 2.834 178.909 176.094 -0.031 0.000 1.043 238 V CA 1.495 63.781 62.300 -0.023 0.000 1.014 238 V CB -1.294 30.516 31.823 -0.022 0.000 0.645 238 V HN 0.002 nan 8.190 nan 0.000 0.447 239 L N -0.184 121.020 121.223 -0.031 0.000 2.081 239 L HA -0.272 4.068 4.340 -0.000 0.000 0.212 239 L C 2.667 179.509 176.870 -0.046 0.000 1.080 239 L CA 1.864 56.680 54.840 -0.041 0.000 0.754 239 L CB -0.630 41.408 42.059 -0.034 0.000 0.893 239 L HN 0.396 nan 8.230 nan 0.000 0.433 240 Q N 0.541 120.323 119.800 -0.031 0.000 2.124 240 Q HA -0.179 4.161 4.340 -0.000 0.000 0.202 240 Q C 2.227 178.206 176.000 -0.034 0.000 0.977 240 Q CA 1.600 57.388 55.803 -0.025 0.000 0.850 240 Q CB -0.028 28.704 28.738 -0.010 0.000 0.901 240 Q HN 0.313 nan 8.270 nan 0.000 0.429 241 R N -0.458 120.022 120.500 -0.033 0.000 2.081 241 R HA -0.065 4.274 4.340 -0.000 0.000 0.235 241 R C 2.342 178.609 176.300 -0.057 0.000 1.131 241 R CA 1.559 57.638 56.100 -0.036 0.000 0.960 241 R CB -0.421 29.861 30.300 -0.030 0.000 0.856 241 R HN 0.331 nan 8.270 nan 0.000 0.436 242 I N 0.166 120.694 120.570 -0.070 0.000 2.179 242 I HA -0.270 3.900 4.170 -0.000 0.000 0.242 242 I C 2.251 178.277 176.117 -0.152 0.000 1.088 242 I CA 1.154 62.395 61.300 -0.098 0.000 1.357 242 I CB -0.260 37.685 38.000 -0.093 0.000 1.051 242 I HN -0.024 nan 8.210 nan 0.000 0.409 243 V N 0.868 120.684 119.914 -0.164 0.000 2.332 243 V HA -0.321 3.799 4.120 -0.000 0.000 0.248 243 V C 2.004 177.952 176.094 -0.242 0.000 1.055 243 V CA 2.094 64.229 62.300 -0.274 0.000 1.038 243 V CB -0.695 31.030 31.823 -0.163 0.000 0.651 243 V HN 0.413 nan 8.190 nan 0.000 0.450 244 D N -0.213 120.129 120.400 -0.096 0.000 2.178 244 D HA -0.112 4.528 4.640 -0.000 0.000 0.201 244 D C 1.992 178.266 176.300 -0.043 0.000 0.980 244 D CA 1.181 55.162 54.000 -0.031 0.000 0.842 244 D CB -0.186 40.610 40.800 -0.006 0.000 0.948 244 D HN 0.422 nan 8.370 nan 0.000 0.472 245 I N 0.282 120.805 120.570 -0.078 0.000 2.202 245 I HA -0.217 3.953 4.170 -0.000 0.000 0.242 245 I C 2.315 178.376 176.117 -0.094 0.000 1.091 245 I CA 0.601 61.859 61.300 -0.070 0.000 1.368 245 I CB -0.125 37.831 38.000 -0.073 0.000 1.058 245 I HN -0.024 nan 8.210 nan 0.000 0.410 246 L N -0.432 120.668 121.223 -0.205 0.000 2.013 246 L HA -0.255 4.085 4.340 -0.000 0.000 0.212 246 L C 1.998 178.802 176.870 -0.110 0.000 1.073 246 L CA 1.579 56.257 54.840 -0.270 0.000 0.753 246 L CB -0.721 40.998 42.059 -0.566 0.000 0.890 246 L HN 0.285 nan 8.230 nan 0.000 0.432 247 Y N -0.275 120.024 120.300 -0.001 0.000 2.461 247 Y HA 0.373 4.923 4.550 -0.000 0.000 0.277 247 Y C 1.219 177.127 175.900 0.013 0.000 1.182 247 Y CA -0.965 57.141 58.100 0.010 0.000 1.276 247 Y CB -1.087 37.377 38.460 0.006 0.000 1.087 247 Y HN -0.004 nan 8.280 nan 0.000 0.519 248 A N 0.754 123.648 122.820 0.124 0.000 2.407 248 A HA 0.479 4.798 4.320 -0.000 0.000 0.248 248 A C 0.741 178.371 177.584 0.077 0.000 1.082 248 A CA 0.114 52.199 52.037 0.080 0.000 0.785 248 A CB -0.034 18.990 19.000 0.040 0.000 1.020 248 A HN 0.302 nan 8.150 nan 0.000 0.489 249 T N -0.057 114.533 114.554 0.059 0.000 2.940 249 T HA 0.578 4.928 4.350 -0.000 0.000 0.288 249 T C -0.093 174.628 174.700 0.036 0.000 1.033 249 T CA 0.093 62.224 62.100 0.050 0.000 1.033 249 T CB 1.180 70.073 68.868 0.042 0.000 1.079 249 T HN 1.320 nan 8.240 nan 0.000 0.496 250 D N 0.000 120.419 120.400 0.032 0.000 6.856 250 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 250 D CA 0.000 54.014 54.000 0.023 0.000 0.868 250 D CB 0.000 40.811 40.800 0.019 0.000 0.688 250 D HN 0.000 nan 8.370 nan 0.000 0.683