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_B DATA FIRST_RESID -2 DATA SEQUENCE GASXDAIKKK XQXLKLDKEN ALDRAEQAEA DKXXXXXXXX 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 XXXXXXXDFY FGKLRNIELI CQENEGENDP VLQRIVDILY DATA SEQUENCE ATD 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 -2 G HA2 0.000 nan 3.960 nan 0.000 0.244 -2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 -2 G C 0.000 174.900 174.900 -0.001 0.000 0.946 -2 G CA 0.000 45.100 45.100 -0.001 0.000 0.502 -1 A N -0.168 122.652 122.820 -0.001 0.000 1.883 -1 A HA 0.227 4.547 4.320 -0.000 0.000 0.217 -1 A C 1.923 179.507 177.584 -0.001 0.000 1.186 -1 A CA 2.479 54.515 52.037 -0.001 0.000 0.624 -1 A CB -0.996 18.003 19.000 -0.000 0.000 0.822 -1 A HN 1.033 nan 8.150 nan 0.000 0.444 3 A N 1.189 124.009 122.820 -0.001 0.000 1.933 3 A HA -0.022 4.298 4.320 -0.000 0.000 0.218 3 A C 2.205 179.788 177.584 -0.001 0.000 1.175 3 A CA 1.195 53.231 52.037 -0.001 0.000 0.628 3 A CB -0.706 18.293 19.000 -0.001 0.000 0.814 3 A HN 0.265 nan 8.150 nan 0.000 0.444 4 I N -0.453 120.116 120.570 -0.001 0.000 2.179 4 I HA -0.285 3.885 4.170 -0.000 0.000 0.242 4 I C 2.456 178.572 176.117 -0.001 0.000 1.088 4 I CA 1.677 62.976 61.300 -0.001 0.000 1.357 4 I CB -0.254 37.746 38.000 -0.001 0.000 1.051 4 I HN 0.272 nan 8.210 nan 0.000 0.409 5 K N 0.685 121.084 120.400 -0.001 0.000 2.063 5 K HA -0.244 4.076 4.320 -0.000 0.000 0.208 5 K C 2.176 178.775 176.600 -0.001 0.000 1.048 5 K CA 1.433 57.720 56.287 -0.001 0.000 0.928 5 K CB -0.197 32.303 32.500 -0.001 0.000 0.713 5 K HN 0.201 nan 8.250 nan 0.000 0.442 6 K N 1.710 122.110 120.400 -0.001 0.000 2.057 6 K HA -0.106 4.214 4.320 -0.000 0.000 0.207 6 K C 0.791 177.390 176.600 -0.001 0.000 1.049 6 K CA 1.097 57.383 56.287 -0.001 0.000 0.931 6 K CB 0.118 32.617 32.500 -0.001 0.000 0.714 6 K HN -0.018 nan 8.250 nan 0.000 0.440 12 K N 1.877 122.276 120.400 -0.002 0.000 2.026 12 K HA 0.003 4.323 4.320 -0.000 0.000 0.208 12 K C 1.891 178.489 176.600 -0.003 0.000 1.048 12 K CA 1.913 58.199 56.287 -0.002 0.000 0.929 12 K CB -0.394 32.105 32.500 -0.003 0.000 0.713 12 K HN 0.251 nan 8.250 nan 0.000 0.439 13 L N 0.696 121.918 121.223 -0.003 0.000 2.042 13 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 13 L C 1.947 178.816 176.870 -0.003 0.000 1.076 13 L CA 1.557 56.396 54.840 -0.003 0.000 0.749 13 L CB -0.680 41.378 42.059 -0.003 0.000 0.893 13 L HN 0.253 nan 8.230 nan 0.000 0.432 14 D N 0.147 120.545 120.400 -0.002 0.000 2.104 14 D HA -0.212 4.428 4.640 -0.000 0.000 0.194 14 D C 2.092 178.391 176.300 -0.002 0.000 0.994 14 D CA 1.228 55.227 54.000 -0.002 0.000 0.830 14 D CB -0.127 40.672 40.800 -0.001 0.000 0.959 14 D HN 0.249 nan 8.370 nan 0.000 0.452 15 K N 0.728 121.127 120.400 -0.003 0.000 2.032 15 K HA -0.188 4.132 4.320 -0.000 0.000 0.209 15 K C 1.742 178.340 176.600 -0.004 0.000 1.048 15 K CA 1.237 57.523 56.287 -0.003 0.000 0.927 15 K CB 0.143 32.641 32.500 -0.003 0.000 0.712 15 K HN -0.069 nan 8.250 nan 0.000 0.441 16 E N 0.659 120.856 120.200 -0.004 0.000 2.150 16 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 16 E C 1.726 178.323 176.600 -0.005 0.000 0.985 16 E CA 1.199 57.596 56.400 -0.005 0.000 0.814 16 E CB -0.449 29.248 29.700 -0.005 0.000 0.752 16 E HN 0.511 nan 8.360 nan 0.000 0.466 17 N N 0.939 119.636 118.700 -0.004 0.000 2.084 17 N HA -0.169 4.571 4.740 -0.000 0.000 0.190 17 N C 1.819 177.326 175.510 -0.004 0.000 1.030 17 N CA 1.917 54.964 53.050 -0.004 0.000 0.849 17 N CB -0.078 38.407 38.487 -0.003 0.000 1.012 17 N HN 0.088 nan 8.380 nan 0.000 0.423 18 A N 0.608 123.426 122.820 -0.003 0.000 1.902 18 A HA -0.073 4.247 4.320 -0.000 0.000 0.217 18 A C 2.285 179.867 177.584 -0.004 0.000 1.181 18 A CA 1.115 53.150 52.037 -0.003 0.000 0.623 18 A CB -0.880 18.119 19.000 -0.002 0.000 0.818 18 A HN 0.400 nan 8.150 nan 0.000 0.443 19 L N -0.544 120.676 121.223 -0.005 0.000 2.046 19 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 19 L C 2.142 179.007 176.870 -0.008 0.000 1.077 19 L CA 1.395 56.231 54.840 -0.007 0.000 0.747 19 L CB -0.656 41.399 42.059 -0.007 0.000 0.896 19 L HN 0.311 nan 8.230 nan 0.000 0.432 20 D N -0.213 120.182 120.400 -0.009 0.000 2.104 20 D HA -0.215 4.425 4.640 -0.000 0.000 0.194 20 D C 2.212 178.505 176.300 -0.011 0.000 0.994 20 D CA 1.133 55.127 54.000 -0.011 0.000 0.830 20 D CB -0.159 40.635 40.800 -0.010 0.000 0.959 20 D HN 0.203 nan 8.370 nan 0.000 0.452 21 R N 0.621 121.116 120.500 -0.008 0.000 2.081 21 R HA -0.110 4.230 4.340 -0.000 0.000 0.235 21 R C 2.133 178.430 176.300 -0.006 0.000 1.131 21 R CA 1.484 57.581 56.100 -0.006 0.000 0.960 21 R CB -0.147 30.152 30.300 -0.002 0.000 0.856 21 R HN 0.109 nan 8.270 nan 0.000 0.436 22 A N 1.013 123.829 122.820 -0.006 0.000 1.877 22 A HA -0.186 4.134 4.320 -0.000 0.000 0.216 22 A C 1.923 179.501 177.584 -0.010 0.000 1.186 22 A CA 1.638 53.672 52.037 -0.006 0.000 0.620 22 A CB -0.455 18.541 19.000 -0.006 0.000 0.822 22 A HN 0.505 nan 8.150 nan 0.000 0.443 23 E N -1.128 119.064 120.200 -0.012 0.000 2.077 23 E HA -0.251 4.099 4.350 -0.000 0.000 0.193 23 E C 2.279 178.866 176.600 -0.021 0.000 0.989 23 E CA 1.397 57.787 56.400 -0.016 0.000 0.800 23 E CB -0.120 29.570 29.700 -0.017 0.000 0.746 23 E HN 0.648 nan 8.360 nan 0.000 0.452 24 Q N 0.758 120.545 119.800 -0.022 0.000 2.079 24 Q HA -0.098 4.242 4.340 -0.000 0.000 0.200 24 Q C 1.930 177.914 176.000 -0.027 0.000 0.974 24 Q CA 1.790 57.574 55.803 -0.031 0.000 0.840 24 Q CB -0.333 28.389 28.738 -0.028 0.000 0.898 24 Q HN 0.243 nan 8.270 nan 0.000 0.430 25 A N 0.297 123.110 122.820 -0.012 0.000 1.902 25 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 25 A C 1.951 179.534 177.584 -0.001 0.000 1.181 25 A CA 1.739 53.777 52.037 0.001 0.000 0.623 25 A CB -0.613 18.393 19.000 0.009 0.000 0.818 25 A HN 0.542 nan 8.150 nan 0.000 0.443 26 E N -0.335 119.860 120.200 -0.008 0.000 2.110 26 E HA -0.088 4.262 4.350 -0.000 0.000 0.193 26 E C 2.304 178.898 176.600 -0.009 0.000 0.988 26 E CA 0.901 57.295 56.400 -0.010 0.000 0.804 26 E CB -0.272 29.418 29.700 -0.016 0.000 0.745 26 E HN 0.631 nan 8.360 nan 0.000 0.458 27 A N 1.668 124.476 122.820 -0.021 0.000 1.877 27 A HA -0.226 4.094 4.320 -0.000 0.000 0.216 27 A C 1.696 179.256 177.584 -0.040 0.000 1.186 27 A CA 1.801 53.820 52.037 -0.030 0.000 0.620 27 A CB -0.400 18.566 19.000 -0.057 0.000 0.822 27 A HN 0.095 nan 8.150 nan 0.000 0.443 28 D N -0.008 120.349 120.400 -0.072 0.000 2.117 28 D HA -0.087 4.553 4.640 -0.000 0.000 0.197 28 D C 1.288 177.515 176.300 -0.122 0.000 0.987 28 D CA 1.197 55.110 54.000 -0.144 0.000 0.829 28 D CB -0.296 40.441 40.800 -0.106 0.000 0.961 28 D HN 0.592 nan 8.370 nan 0.000 0.460 216 F N 1.170 121.091 119.950 -0.048 0.000 2.102 216 F HA -0.096 4.431 4.527 -0.000 0.000 0.298 216 F C 1.676 177.485 175.800 0.016 0.000 1.105 216 F CA 1.737 59.680 58.000 -0.095 0.000 1.239 216 F CB -0.398 38.431 39.000 -0.285 0.000 0.991 216 F HN 0.010 nan 8.300 nan 0.000 0.474 217 Y N -1.024 119.306 120.300 0.050 0.000 2.263 217 Y HA -0.140 4.410 4.550 -0.000 0.000 0.292 217 Y C 2.356 178.247 175.900 -0.015 0.000 1.130 217 Y CA 0.955 59.009 58.100 -0.077 0.000 1.179 217 Y CB -1.634 36.845 38.460 0.031 0.000 0.998 217 Y HN 0.220 nan 8.280 nan 0.000 0.532 218 F N 0.532 120.552 119.950 0.116 0.000 2.134 218 F HA -0.070 4.457 4.527 -0.000 0.000 0.299 218 F C 2.389 178.201 175.800 0.021 0.000 1.097 218 F CA 1.680 59.717 58.000 0.062 0.000 1.264 218 F CB -0.691 38.345 39.000 0.059 0.000 1.001 218 F HN 0.006 nan 8.300 nan 0.000 0.479 219 G N 0.266 109.121 108.800 0.091 0.000 2.442 219 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.219 219 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.219 219 G C 1.723 176.530 174.900 -0.154 0.000 1.141 219 G CA 0.975 46.055 45.100 -0.033 0.000 0.763 219 G HN 0.364 nan 8.290 nan 0.000 0.554 220 K N -0.164 120.138 120.400 -0.163 0.000 2.025 220 K HA 0.088 4.408 4.320 -0.000 0.000 0.207 220 K C 2.497 178.984 176.600 -0.188 0.000 1.049 220 K CA 0.777 56.959 56.287 -0.175 0.000 0.933 220 K CB -0.302 32.083 32.500 -0.192 0.000 0.714 220 K HN 0.258 nan 8.250 nan 0.000 0.438 221 L N 0.570 121.658 121.223 -0.225 0.000 2.046 221 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 221 L C 2.644 179.337 176.870 -0.296 0.000 1.077 221 L CA 0.964 55.658 54.840 -0.243 0.000 0.747 221 L CB -0.309 41.612 42.059 -0.229 0.000 0.896 221 L HN 0.102 nan 8.230 nan 0.000 0.432 222 R N 0.785 121.017 120.500 -0.448 0.000 2.081 222 R HA -0.165 4.175 4.340 -0.000 0.000 0.235 222 R C 1.890 178.074 176.300 -0.193 0.000 1.131 222 R CA 1.888 57.765 56.100 -0.372 0.000 0.960 222 R CB -0.492 29.515 30.300 -0.487 0.000 0.856 222 R HN 0.283 nan 8.270 nan 0.000 0.436 223 N N -0.221 118.380 118.700 -0.165 0.000 2.120 223 N HA -0.056 4.684 4.740 -0.000 0.000 0.188 223 N C 1.609 177.061 175.510 -0.097 0.000 1.024 223 N CA 1.781 54.769 53.050 -0.103 0.000 0.852 223 N CB -0.119 38.317 38.487 -0.085 0.000 1.003 223 N HN 0.225 nan 8.380 nan 0.000 0.424 224 I N 0.743 121.242 120.570 -0.119 0.000 2.226 224 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 224 I C 2.330 178.380 176.117 -0.112 0.000 1.100 224 I CA 1.092 62.325 61.300 -0.111 0.000 1.374 224 I CB -0.257 37.669 38.000 -0.125 0.000 1.057 224 I HN 0.291 nan 8.210 nan 0.000 0.413 225 E N 1.391 121.515 120.200 -0.127 0.000 2.085 225 E HA -0.240 4.110 4.350 -0.000 0.000 0.194 225 E C 2.364 178.934 176.600 -0.049 0.000 0.994 225 E CA 1.321 57.663 56.400 -0.098 0.000 0.801 225 E CB -0.054 29.604 29.700 -0.070 0.000 0.743 225 E HN 0.469 nan 8.360 nan 0.000 0.453 226 L N 0.580 121.774 121.223 -0.048 0.000 2.083 226 L HA -0.205 4.135 4.340 -0.000 0.000 0.209 226 L C 2.549 179.403 176.870 -0.026 0.000 1.083 226 L CA 0.925 55.750 54.840 -0.026 0.000 0.752 226 L CB -0.336 41.707 42.059 -0.027 0.000 0.899 226 L HN 0.265 nan 8.230 nan 0.000 0.433 227 I N -0.955 119.591 120.570 -0.039 0.000 2.226 227 I HA -0.336 3.834 4.170 -0.000 0.000 0.245 227 I C 2.619 178.716 176.117 -0.033 0.000 1.100 227 I CA 1.149 62.427 61.300 -0.036 0.000 1.374 227 I CB -0.422 37.552 38.000 -0.043 0.000 1.057 227 I HN 0.381 nan 8.210 nan 0.000 0.413 228 C N 0.208 119.481 119.300 -0.044 0.000 2.425 228 C HA -0.161 4.299 4.460 -0.000 0.000 0.277 228 C C 2.819 177.801 174.990 -0.013 0.000 1.280 228 C CA 0.771 59.765 59.018 -0.040 0.000 1.744 228 C CB -1.116 26.582 27.740 -0.071 0.000 1.989 228 C HN 0.522 nan 8.230 nan 0.000 0.491 229 Q N 0.378 120.177 119.800 -0.001 0.000 2.119 229 Q HA -0.167 4.173 4.340 -0.000 0.000 0.201 229 Q C 2.083 178.087 176.000 0.007 0.000 0.972 229 Q CA 1.169 56.982 55.803 0.016 0.000 0.847 229 Q CB -0.185 28.569 28.738 0.027 0.000 0.903 229 Q HN 0.693 nan 8.270 nan 0.000 0.433 230 E N 0.492 120.691 120.200 -0.001 0.000 2.171 230 E HA -0.192 4.158 4.350 -0.000 0.000 0.197 230 E C 0.672 177.270 176.600 -0.003 0.000 0.997 230 E CA 1.146 57.545 56.400 -0.003 0.000 0.810 230 E CB -0.010 29.685 29.700 -0.008 0.000 0.738 230 E HN 0.341 nan 8.360 nan 0.000 0.467 231 N N -1.101 117.596 118.700 -0.005 0.000 2.177 231 N HA 0.036 4.776 4.740 -0.000 0.000 0.218 231 N C 1.176 176.684 175.510 -0.003 0.000 1.182 231 N CA 0.616 53.663 53.050 -0.006 0.000 0.882 231 N CB 0.682 39.161 38.487 -0.012 0.000 1.052 231 N HN 0.187 nan 8.380 nan 0.000 0.519 232 E N 0.932 121.134 120.200 0.004 0.000 2.171 232 E HA -0.129 4.221 4.350 -0.000 0.000 0.197 232 E C 2.028 178.632 176.600 0.008 0.000 0.997 232 E CA 1.595 58.001 56.400 0.010 0.000 0.810 232 E CB -1.307 28.405 29.700 0.020 0.000 0.738 232 E HN 0.442 nan 8.360 nan 0.000 0.467 233 G N -0.045 108.758 108.800 0.005 0.000 2.402 233 G HA2 0.017 3.977 3.960 -0.000 0.000 0.216 233 G HA3 0.017 3.977 3.960 -0.000 0.000 0.216 233 G C 1.785 176.686 174.900 0.002 0.000 1.162 233 G CA 1.527 46.629 45.100 0.004 0.000 0.777 233 G HN 0.791 nan 8.290 nan 0.000 0.539 234 E N 0.826 121.025 120.200 -0.001 0.000 2.515 234 E HA -0.029 4.321 4.350 -0.000 0.000 0.201 234 E C 0.987 177.586 176.600 -0.003 0.000 1.071 234 E CA 0.585 56.983 56.400 -0.002 0.000 0.880 234 E CB -1.269 28.428 29.700 -0.004 0.000 0.828 234 E HN 0.701 nan 8.360 nan 0.000 0.540 235 N N 0.861 119.560 118.700 -0.001 0.000 2.686 235 N HA -0.173 4.567 4.740 -0.000 0.000 0.261 235 N C -0.764 174.743 175.510 -0.004 0.000 1.001 235 N CA 0.824 53.873 53.050 -0.001 0.000 0.764 235 N CB -1.036 37.451 38.487 0.000 0.000 0.898 235 N HN 0.648 nan 8.380 nan 0.000 0.544 236 D N 0.038 120.434 120.400 -0.007 0.000 2.277 236 D HA 0.170 4.810 4.640 -0.000 0.000 0.249 236 D C -0.946 175.346 176.300 -0.012 0.000 1.134 236 D CA -2.261 51.733 54.000 -0.011 0.000 0.863 236 D CB 1.039 41.831 40.800 -0.014 0.000 1.143 236 D HN 0.023 nan 8.370 nan 0.000 0.458 237 P HA -0.142 nan 4.420 nan 0.000 0.220 237 P C 1.291 178.580 177.300 -0.018 0.000 1.148 237 P CA 0.512 63.605 63.100 -0.013 0.000 0.803 237 P CB 0.308 32.002 31.700 -0.010 0.000 0.782 238 V N 0.504 120.406 119.914 -0.020 0.000 2.323 238 V HA -0.184 3.936 4.120 -0.000 0.000 0.244 238 V C 2.812 178.886 176.094 -0.034 0.000 1.041 238 V CA 1.371 63.655 62.300 -0.026 0.000 1.025 238 V CB -1.202 30.606 31.823 -0.025 0.000 0.656 238 V HN 0.008 nan 8.190 nan 0.000 0.451 239 L N -0.182 121.021 121.223 -0.033 0.000 2.079 239 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 239 L C 2.675 179.517 176.870 -0.047 0.000 1.081 239 L CA 1.607 56.421 54.840 -0.043 0.000 0.752 239 L CB -0.521 41.517 42.059 -0.035 0.000 0.896 239 L HN 0.390 nan 8.230 nan 0.000 0.433 240 Q N 0.584 120.364 119.800 -0.032 0.000 2.084 240 Q HA -0.196 4.144 4.340 -0.000 0.000 0.202 240 Q C 2.208 178.186 176.000 -0.037 0.000 0.978 240 Q CA 1.671 57.458 55.803 -0.027 0.000 0.844 240 Q CB -0.054 28.677 28.738 -0.012 0.000 0.898 240 Q HN 0.309 nan 8.270 nan 0.000 0.426 241 R N -0.468 120.010 120.500 -0.037 0.000 2.081 241 R HA -0.087 4.253 4.340 -0.000 0.000 0.235 241 R C 2.351 178.612 176.300 -0.065 0.000 1.131 241 R CA 1.598 57.672 56.100 -0.042 0.000 0.960 241 R CB -0.439 29.839 30.300 -0.036 0.000 0.856 241 R HN 0.346 nan 8.270 nan 0.000 0.436 242 I N 0.126 120.650 120.570 -0.077 0.000 2.252 242 I HA -0.236 3.934 4.170 -0.000 0.000 0.245 242 I C 2.280 178.298 176.117 -0.164 0.000 1.102 242 I CA 0.982 62.217 61.300 -0.107 0.000 1.385 242 I CB -0.217 37.724 38.000 -0.100 0.000 1.064 242 I HN -0.040 nan 8.210 nan 0.000 0.414 243 V N 0.870 120.682 119.914 -0.170 0.000 2.332 243 V HA -0.316 3.804 4.120 -0.000 0.000 0.248 243 V C 2.055 177.986 176.094 -0.273 0.000 1.055 243 V CA 2.038 64.173 62.300 -0.276 0.000 1.038 243 V CB -0.652 31.086 31.823 -0.142 0.000 0.651 243 V HN 0.415 nan 8.190 nan 0.000 0.450 244 D N -0.220 120.112 120.400 -0.112 0.000 2.144 244 D HA -0.119 4.521 4.640 -0.000 0.000 0.199 244 D C 2.026 178.289 176.300 -0.062 0.000 0.984 244 D CA 1.262 55.235 54.000 -0.044 0.000 0.834 244 D CB -0.147 40.644 40.800 -0.015 0.000 0.955 244 D HN 0.420 nan 8.370 nan 0.000 0.465 245 I N 0.472 120.982 120.570 -0.100 0.000 2.252 245 I HA -0.224 3.946 4.170 -0.000 0.000 0.245 245 I C 2.376 178.420 176.117 -0.122 0.000 1.102 245 I CA 0.578 61.823 61.300 -0.091 0.000 1.385 245 I CB -0.094 37.852 38.000 -0.091 0.000 1.064 245 I HN -0.042 nan 8.210 nan 0.000 0.414 246 L N -0.563 120.512 121.223 -0.247 0.000 2.042 246 L HA -0.247 4.093 4.340 -0.000 0.000 0.210 246 L C 1.922 178.704 176.870 -0.147 0.000 1.076 246 L CA 1.503 56.153 54.840 -0.318 0.000 0.749 246 L CB -0.612 41.070 42.059 -0.629 0.000 0.893 246 L HN 0.286 nan 8.230 nan 0.000 0.432 247 Y N -0.519 119.774 120.300 -0.012 0.000 2.457 247 Y HA 0.396 4.945 4.550 -0.000 0.000 0.263 247 Y C 1.263 177.163 175.900 -0.000 0.000 1.164 247 Y CA -0.983 57.115 58.100 -0.003 0.000 1.274 247 Y CB -0.986 37.471 38.460 -0.004 0.000 1.097 247 Y HN -0.018 nan 8.280 nan 0.000 0.523 248 A N 0.172 123.057 122.820 0.108 0.000 2.425 248 A HA 0.429 4.749 4.320 -0.000 0.000 0.242 248 A C 0.476 178.098 177.584 0.062 0.000 1.077 248 A CA 0.351 52.427 52.037 0.066 0.000 0.781 248 A CB 0.169 19.185 19.000 0.027 0.000 1.020 248 A HN 0.180 nan 8.150 nan 0.000 0.494 249 T N 0.307 114.890 114.554 0.047 0.000 2.893 249 T HA 0.462 4.812 4.350 -0.000 0.000 0.293 249 T C -0.467 174.251 174.700 0.029 0.000 1.027 249 T CA -0.572 61.554 62.100 0.042 0.000 0.988 249 T CB 0.985 69.879 68.868 0.042 0.000 1.043 249 T HN 0.731 nan 8.240 nan 0.000 0.461 250 D N 0.000 120.417 120.400 0.028 0.000 6.856 250 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 250 D CA 0.000 54.013 54.000 0.021 0.000 0.868 250 D CB 0.000 40.813 40.800 0.022 0.000 0.688 250 D HN 0.000 nan 8.370 nan 0.000 0.683