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 3lt7_1_F DATA FIRST_RESID -4 DATA SEQUENCE HTLKTANSYT DVTVSNSTKK AIRESNQYTD HKFHQLENRL DKLEKRLLKL DATA SEQUENCE LASSAALNS 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 -4 H HA 0.000 nan 4.556 nan 0.000 0.296 -4 H C 0.000 175.328 175.328 0.000 0.000 0.993 -4 H CA 0.000 56.048 56.048 0.001 0.000 1.023 -4 H CB 0.000 29.761 29.762 -0.001 0.000 1.292 -3 T N 0.930 115.483 114.554 -0.002 0.000 2.814 -3 T HA 0.120 4.469 4.350 -0.002 0.000 0.254 -3 T C 2.226 176.928 174.700 0.002 0.000 1.037 -3 T CA 1.194 63.292 62.100 -0.004 0.000 1.143 -3 T CB -0.429 68.434 68.868 -0.008 0.000 0.866 -3 T HN 0.358 nan 8.240 nan 0.000 0.431 -2 L N 1.271 122.497 121.223 0.005 0.000 1.997 -2 L HA -0.246 4.093 4.340 -0.002 0.000 0.216 -2 L C 2.716 179.596 176.870 0.016 0.000 1.074 -2 L CA 1.946 56.792 54.840 0.010 0.000 0.763 -2 L CB -0.457 41.607 42.059 0.008 0.000 0.890 -2 L HN 0.292 nan 8.230 nan 0.000 0.434 -1 K N -1.062 119.347 120.400 0.015 0.000 2.044 -1 K HA -0.225 4.094 4.320 -0.002 0.000 0.210 -1 K C 1.834 178.451 176.600 0.029 0.000 1.049 -1 K CA 2.295 58.593 56.287 0.019 0.000 0.927 -1 K CB -0.086 32.423 32.500 0.014 0.000 0.713 -1 K HN 0.353 nan 8.250 nan 0.000 0.443 0 T N 0.554 115.123 114.554 0.026 0.000 2.701 0 T HA -0.078 4.271 4.350 -0.002 0.000 0.263 0 T C 1.877 176.614 174.700 0.060 0.000 1.040 0 T CA 1.272 63.393 62.100 0.035 0.000 1.147 0 T CB -0.344 68.530 68.868 0.011 0.000 0.865 0 T HN 0.430 nan 8.240 nan 0.000 0.426 1 A N 2.375 125.219 122.820 0.040 0.000 1.948 1 A HA -0.204 4.114 4.320 -0.002 0.000 0.220 1 A C 2.213 179.861 177.584 0.107 0.000 1.177 1 A CA 1.783 53.858 52.037 0.063 0.000 0.636 1 A CB -0.626 18.393 19.000 0.032 0.000 0.815 1 A HN 0.392 nan 8.150 nan 0.000 0.449 2 N N 0.080 118.823 118.700 0.071 0.000 2.250 2 N HA -0.087 4.652 4.740 -0.002 0.000 0.181 2 N C 2.014 177.561 175.510 0.061 0.000 1.017 2 N CA 1.664 54.749 53.050 0.058 0.000 0.866 2 N CB -0.414 38.093 38.487 0.034 0.000 0.985 2 N HN 0.624 nan 8.380 nan 0.000 0.429 3 S N -0.343 115.398 115.700 0.069 0.000 2.406 3 S HA -0.108 4.361 4.470 -0.002 0.000 0.228 3 S C 1.998 176.644 174.600 0.076 0.000 1.020 3 S CA 0.316 58.551 58.200 0.058 0.000 0.965 3 S CB -0.740 62.489 63.200 0.049 0.000 0.798 3 S HN 0.423 nan 8.310 nan 0.000 0.488 4 Y N 3.105 123.404 120.300 -0.002 0.000 2.224 4 Y HA -0.130 4.420 4.550 -0.000 0.000 0.289 4 Y C 2.462 178.361 175.900 -0.002 0.000 1.146 4 Y CA 1.797 59.896 58.100 -0.002 0.000 1.182 4 Y CB -0.915 37.544 38.460 -0.002 0.000 0.983 4 Y HN 0.243 nan 8.280 nan 0.000 0.524 5 T N 0.146 114.739 114.554 0.064 0.000 2.708 5 T HA -0.180 4.169 4.350 -0.002 0.000 0.266 5 T C 1.321 175.973 174.700 -0.079 0.000 1.037 5 T CA 1.619 63.704 62.100 -0.025 0.000 1.146 5 T CB -0.381 68.508 68.868 0.036 0.000 0.865 5 T HN 0.343 nan 8.240 nan 0.000 0.435 6 D N 0.695 121.070 120.400 -0.043 0.000 2.104 6 D HA -0.074 4.565 4.640 -0.002 0.000 0.194 6 D C 2.252 178.508 176.300 -0.073 0.000 0.994 6 D CA 0.763 54.736 54.000 -0.044 0.000 0.830 6 D CB -0.534 40.255 40.800 -0.018 0.000 0.959 6 D HN 0.206 nan 8.370 nan 0.000 0.452 7 V N 0.884 120.737 119.914 -0.101 0.000 2.323 7 V HA -0.206 3.912 4.120 -0.002 0.000 0.244 7 V C 2.711 178.710 176.094 -0.159 0.000 1.041 7 V CA 2.145 64.378 62.300 -0.113 0.000 1.025 7 V CB -1.092 30.676 31.823 -0.092 0.000 0.656 7 V HN 0.371 nan 8.190 nan 0.000 0.451 8 T N -1.646 112.742 114.554 -0.276 0.000 2.788 8 T HA -0.152 4.196 4.350 -0.002 0.000 0.268 8 T C 1.838 176.444 174.700 -0.157 0.000 1.044 8 T CA 1.666 63.603 62.100 -0.271 0.000 1.139 8 T CB -0.586 68.024 68.868 -0.431 0.000 0.867 8 T HN 0.210 nan 8.240 nan 0.000 0.454 9 V N 1.422 121.258 119.914 -0.130 0.000 2.427 9 V HA -0.137 3.982 4.120 -0.002 0.000 0.248 9 V C 3.061 179.117 176.094 -0.062 0.000 1.051 9 V CA 1.881 64.134 62.300 -0.078 0.000 1.048 9 V CB -0.933 30.856 31.823 -0.057 0.000 0.666 9 V HN 0.612 nan 8.190 nan 0.000 0.456 10 S N 0.539 116.200 115.700 -0.064 0.000 2.356 10 S HA -0.220 4.249 4.470 -0.002 0.000 0.223 10 S C 1.921 176.494 174.600 -0.046 0.000 1.032 10 S CA 1.890 60.061 58.200 -0.048 0.000 1.005 10 S CB -0.436 62.737 63.200 -0.046 0.000 0.867 10 S HN 0.670 nan 8.310 nan 0.000 0.449 11 N N 1.070 119.735 118.700 -0.057 0.000 2.223 11 N HA -0.058 4.681 4.740 -0.002 0.000 0.185 11 N C 1.902 177.387 175.510 -0.042 0.000 1.016 11 N CA 1.183 54.204 53.050 -0.048 0.000 0.863 11 N CB -0.867 37.585 38.487 -0.057 0.000 0.983 11 N HN 0.425 nan 8.380 nan 0.000 0.429 12 S N 0.159 115.830 115.700 -0.048 0.000 2.355 12 S HA -0.100 4.369 4.470 -0.002 0.000 0.222 12 S C 1.803 176.385 174.600 -0.030 0.000 1.031 12 S CA 1.753 59.930 58.200 -0.039 0.000 0.993 12 S CB -0.457 62.717 63.200 -0.043 0.000 0.859 12 S HN 0.400 nan 8.310 nan 0.000 0.453 13 T N 2.463 116.999 114.554 -0.030 0.000 2.652 13 T HA -0.114 4.235 4.350 -0.002 0.000 0.267 13 T C 1.809 176.497 174.700 -0.020 0.000 1.039 13 T CA 1.538 63.624 62.100 -0.024 0.000 1.153 13 T CB -0.387 68.467 68.868 -0.023 0.000 0.863 13 T HN 0.485 nan 8.240 nan 0.000 0.428 14 K N 1.027 121.415 120.400 -0.021 0.000 2.097 14 K HA -0.099 4.220 4.320 -0.002 0.000 0.206 14 K C 2.421 179.012 176.600 -0.014 0.000 1.049 14 K CA 1.196 57.472 56.287 -0.017 0.000 0.933 14 K CB -0.165 32.324 32.500 -0.018 0.000 0.717 14 K HN 0.335 nan 8.250 nan 0.000 0.442 15 K N 1.241 121.631 120.400 -0.017 0.000 2.057 15 K HA -0.108 4.211 4.320 -0.002 0.000 0.206 15 K C 2.150 178.743 176.600 -0.012 0.000 1.050 15 K CA 1.241 57.519 56.287 -0.014 0.000 0.935 15 K CB -0.115 32.374 32.500 -0.017 0.000 0.715 15 K HN 0.099 nan 8.250 nan 0.000 0.439 16 A N 1.168 123.979 122.820 -0.016 0.000 1.933 16 A HA -0.094 4.225 4.320 -0.002 0.000 0.218 16 A C 2.094 179.672 177.584 -0.009 0.000 1.175 16 A CA 1.388 53.415 52.037 -0.016 0.000 0.628 16 A CB -0.523 18.466 19.000 -0.019 0.000 0.814 16 A HN 0.385 nan 8.150 nan 0.000 0.444 17 I N -1.499 119.066 120.570 -0.009 0.000 2.439 17 I HA -0.167 4.002 4.170 -0.002 0.000 0.251 17 I C 2.731 178.848 176.117 0.001 0.000 1.139 17 I CA 1.104 62.401 61.300 -0.005 0.000 1.438 17 I CB -0.250 37.744 38.000 -0.009 0.000 1.085 17 I HN 0.356 nan 8.210 nan 0.000 0.427 18 R N 0.980 121.481 120.500 0.001 0.000 2.062 18 R HA -0.111 4.227 4.340 -0.002 0.000 0.226 18 R C 2.103 178.414 176.300 0.018 0.000 1.125 18 R CA 1.168 57.271 56.100 0.006 0.000 0.966 18 R CB 0.034 30.335 30.300 0.002 0.000 0.861 18 R HN 0.342 nan 8.270 nan 0.000 0.433 19 E N -0.223 119.987 120.200 0.016 0.000 2.110 19 E HA -0.134 4.215 4.350 -0.002 0.000 0.193 19 E C 2.009 178.643 176.600 0.055 0.000 0.988 19 E CA 1.365 57.782 56.400 0.029 0.000 0.804 19 E CB 0.034 29.739 29.700 0.007 0.000 0.745 19 E HN 0.235 nan 8.360 nan 0.000 0.458 20 S N 0.962 116.685 115.700 0.038 0.000 2.357 20 S HA -0.092 4.377 4.470 -0.002 0.000 0.221 20 S C 1.710 176.376 174.600 0.110 0.000 1.031 20 S CA 0.825 59.063 58.200 0.064 0.000 0.982 20 S CB -0.164 63.051 63.200 0.025 0.000 0.853 20 S HN 0.214 nan 8.310 nan 0.000 0.458 21 N N 1.629 120.363 118.700 0.056 0.000 2.104 21 N HA -0.133 4.605 4.740 -0.002 0.000 0.190 21 N C 1.730 177.261 175.510 0.036 0.000 1.024 21 N CA 0.903 53.971 53.050 0.030 0.000 0.853 21 N CB -0.534 37.951 38.487 -0.003 0.000 1.008 21 N HN 0.514 nan 8.380 nan 0.000 0.424 22 Q N -0.617 119.215 119.800 0.053 0.000 2.170 22 Q HA -0.206 4.133 4.340 -0.002 0.000 0.203 22 Q C 1.764 177.826 176.000 0.105 0.000 0.976 22 Q CA 1.132 56.967 55.803 0.054 0.000 0.858 22 Q CB -0.147 28.623 28.738 0.053 0.000 0.907 22 Q HN 0.478 nan 8.270 nan 0.000 0.433 23 Y N 1.140 121.456 120.300 0.026 0.000 2.133 23 Y HA -0.192 4.354 4.550 -0.007 0.000 0.287 23 Y C 2.329 178.264 175.900 0.058 0.000 1.134 23 Y CA 2.198 60.338 58.100 0.068 0.000 1.133 23 Y CB -0.620 37.871 38.460 0.051 0.000 0.987 23 Y HN 0.073 nan 8.280 nan 0.000 0.502 24 T N 0.540 115.146 114.554 0.087 0.000 2.653 24 T HA -0.249 4.100 4.350 -0.002 0.000 0.268 24 T C 1.351 175.993 174.700 -0.096 0.000 1.035 24 T CA 1.878 63.965 62.100 -0.022 0.000 1.154 24 T CB -0.494 68.377 68.868 0.005 0.000 0.862 24 T HN 0.390 nan 8.240 nan 0.000 0.441 25 D N -0.269 120.067 120.400 -0.108 0.000 2.123 25 D HA -0.101 4.538 4.640 -0.002 0.000 0.196 25 D C 1.886 177.996 176.300 -0.317 0.000 0.992 25 D CA 1.200 55.075 54.000 -0.208 0.000 0.833 25 D CB -0.510 40.183 40.800 -0.179 0.000 0.954 25 D HN 0.517 nan 8.370 nan 0.000 0.455 26 H N 1.226 120.132 119.070 -0.275 0.000 2.353 26 H HA -0.022 4.533 4.556 -0.002 0.000 0.300 26 H C 1.618 176.816 175.328 -0.216 0.000 1.090 26 H CA 1.599 57.506 56.048 -0.234 0.000 1.327 26 H CB 0.243 29.874 29.762 -0.218 0.000 1.383 26 H HN -0.127 nan 8.280 nan 0.000 0.508 27 K N -0.220 119.853 120.400 -0.545 0.000 2.103 27 K HA -0.098 4.221 4.320 -0.002 0.000 0.204 27 K C 2.168 178.637 176.600 -0.218 0.000 1.052 27 K CA 0.779 56.757 56.287 -0.514 0.000 0.945 27 K CB -0.788 31.472 32.500 -0.400 0.000 0.722 27 K HN 0.303 nan 8.250 nan 0.000 0.443 28 F N 2.212 122.011 119.950 -0.252 0.000 2.120 28 F HA -0.254 4.274 4.527 0.001 0.000 0.300 28 F C 2.104 177.882 175.800 -0.038 0.000 1.095 28 F CA 1.765 59.683 58.000 -0.137 0.000 1.249 28 F CB -0.413 38.501 39.000 -0.144 0.000 0.995 28 F HN 0.215 nan 8.300 nan 0.000 0.480 29 H N -0.969 118.037 119.070 -0.106 0.000 2.389 29 H HA -0.144 4.412 4.556 0.000 0.000 0.299 29 H C 2.233 177.439 175.328 -0.203 0.000 1.081 29 H CA 1.109 57.062 56.048 -0.159 0.000 1.345 29 H CB -0.072 29.686 29.762 -0.006 0.000 1.393 29 H HN 0.441 nan 8.280 nan 0.000 0.520 30 Q N 0.479 120.227 119.800 -0.086 0.000 2.050 30 Q HA -0.134 4.205 4.340 -0.002 0.000 0.202 30 Q C 2.341 178.259 176.000 -0.138 0.000 0.980 30 Q CA 1.065 56.795 55.803 -0.122 0.000 0.840 30 Q CB 0.031 28.656 28.738 -0.187 0.000 0.898 30 Q HN 0.451 nan 8.270 nan 0.000 0.424 31 L N 0.587 121.701 121.223 -0.181 0.000 2.141 31 L HA -0.179 4.159 4.340 -0.002 0.000 0.209 31 L C 2.414 179.151 176.870 -0.222 0.000 1.094 31 L CA 0.743 55.475 54.840 -0.179 0.000 0.763 31 L CB -0.188 41.770 42.059 -0.168 0.000 0.908 31 L HN 0.178 nan 8.230 nan 0.000 0.437 32 E N 0.039 120.042 120.200 -0.328 0.000 2.031 32 E HA -0.263 4.086 4.350 -0.002 0.000 0.193 32 E C 1.852 178.348 176.600 -0.173 0.000 0.994 32 E CA 1.503 57.716 56.400 -0.311 0.000 0.800 32 E CB -0.454 29.016 29.700 -0.383 0.000 0.752 32 E HN 0.432 nan 8.360 nan 0.000 0.447 33 N N 0.788 119.405 118.700 -0.138 0.000 2.060 33 N HA -0.216 4.523 4.740 -0.002 0.000 0.195 33 N C 1.868 177.329 175.510 -0.081 0.000 1.028 33 N CA 1.681 54.675 53.050 -0.094 0.000 0.861 33 N CB -0.001 38.444 38.487 -0.071 0.000 1.029 33 N HN -0.003 nan 8.380 nan 0.000 0.428 34 R N -0.324 120.124 120.500 -0.087 0.000 2.090 34 R HA 0.043 4.382 4.340 -0.002 0.000 0.228 34 R C 2.185 178.446 176.300 -0.065 0.000 1.110 34 R CA 0.796 56.855 56.100 -0.068 0.000 0.973 34 R CB -0.277 29.983 30.300 -0.066 0.000 0.869 34 R HN 0.335 nan 8.270 nan 0.000 0.440 35 L N 0.596 121.770 121.223 -0.082 0.000 2.083 35 L HA -0.205 4.134 4.340 -0.002 0.000 0.209 35 L C 1.840 178.676 176.870 -0.057 0.000 1.083 35 L CA 1.206 56.005 54.840 -0.069 0.000 0.752 35 L CB -0.375 41.634 42.059 -0.083 0.000 0.899 35 L HN 0.088 nan 8.230 nan 0.000 0.433 36 D N 0.223 120.584 120.400 -0.065 0.000 2.123 36 D HA -0.173 4.466 4.640 -0.002 0.000 0.196 36 D C 2.185 178.460 176.300 -0.040 0.000 0.992 36 D CA 1.226 55.195 54.000 -0.052 0.000 0.833 36 D CB -0.005 40.760 40.800 -0.058 0.000 0.954 36 D HN 0.299 nan 8.370 nan 0.000 0.455 37 K N -0.161 120.215 120.400 -0.041 0.000 2.155 37 K HA -0.040 4.279 4.320 -0.002 0.000 0.203 37 K C 2.027 178.610 176.600 -0.027 0.000 1.052 37 K CA 0.139 56.407 56.287 -0.031 0.000 0.948 37 K CB 0.015 32.496 32.500 -0.031 0.000 0.728 37 K HN 0.048 nan 8.250 nan 0.000 0.448 38 L N 2.015 123.221 121.223 -0.030 0.000 2.027 38 L HA -0.152 4.186 4.340 -0.002 0.000 0.206 38 L C 2.395 179.252 176.870 -0.021 0.000 1.074 38 L CA 1.761 56.587 54.840 -0.024 0.000 0.745 38 L CB -0.300 41.743 42.059 -0.026 0.000 0.898 38 L HN 0.173 nan 8.230 nan 0.000 0.433 39 E N -0.410 119.776 120.200 -0.023 0.000 2.077 39 E HA -0.315 4.034 4.350 -0.002 0.000 0.193 39 E C 2.251 178.841 176.600 -0.017 0.000 0.989 39 E CA 1.447 57.835 56.400 -0.019 0.000 0.800 39 E CB -0.102 29.585 29.700 -0.021 0.000 0.746 39 E HN 0.506 nan 8.360 nan 0.000 0.452 40 K N 0.582 120.971 120.400 -0.018 0.000 2.032 40 K HA -0.189 4.130 4.320 -0.002 0.000 0.209 40 K C 2.283 178.875 176.600 -0.014 0.000 1.048 40 K CA 1.490 57.768 56.287 -0.016 0.000 0.927 40 K CB -0.053 32.437 32.500 -0.017 0.000 0.712 40 K HN 0.020 nan 8.250 nan 0.000 0.441 41 R N 0.317 120.809 120.500 -0.014 0.000 2.127 41 R HA -0.159 4.180 4.340 -0.002 0.000 0.238 41 R C 2.386 178.679 176.300 -0.011 0.000 1.134 41 R CA 1.364 57.457 56.100 -0.012 0.000 0.975 41 R CB -0.349 29.943 30.300 -0.013 0.000 0.865 41 R HN 0.237 nan 8.270 nan 0.000 0.447 42 L N 0.648 121.865 121.223 -0.011 0.000 2.109 42 L HA -0.072 4.266 4.340 -0.002 0.000 0.207 42 L C 1.820 178.685 176.870 -0.008 0.000 1.086 42 L CA 1.448 56.283 54.840 -0.009 0.000 0.760 42 L CB -0.131 41.922 42.059 -0.009 0.000 0.910 42 L HN 0.068 nan 8.230 nan 0.000 0.437 43 L N -0.295 120.923 121.223 -0.009 0.000 2.046 43 L HA -0.219 4.120 4.340 -0.002 0.000 0.208 43 L C 2.578 179.444 176.870 -0.007 0.000 1.077 43 L CA 1.614 56.449 54.840 -0.008 0.000 0.747 43 L CB -0.628 41.427 42.059 -0.008 0.000 0.896 43 L HN 0.232 nan 8.230 nan 0.000 0.432 44 K N -0.195 120.200 120.400 -0.008 0.000 2.218 44 K HA -0.231 4.088 4.320 -0.002 0.000 0.205 44 K C 1.993 178.590 176.600 -0.006 0.000 1.046 44 K CA 1.315 57.597 56.287 -0.007 0.000 0.933 44 K CB -0.023 32.472 32.500 -0.008 0.000 0.728 44 K HN 0.097 nan 8.250 nan 0.000 0.454 45 L N 0.342 121.561 121.223 -0.006 0.000 2.202 45 L HA 0.053 4.392 4.340 -0.002 0.000 0.205 45 L C 1.696 178.563 176.870 -0.005 0.000 1.083 45 L CA 1.049 55.886 54.840 -0.005 0.000 0.790 45 L CB -0.132 41.923 42.059 -0.006 0.000 0.942 45 L HN 0.124 nan 8.230 nan 0.000 0.452 46 L N -0.374 120.847 121.223 -0.005 0.000 2.042 46 L HA -0.222 4.117 4.340 -0.002 0.000 0.210 46 L C 2.568 179.436 176.870 -0.004 0.000 1.076 46 L CA 1.519 56.356 54.840 -0.004 0.000 0.749 46 L CB -0.749 41.307 42.059 -0.004 0.000 0.893 46 L HN 0.347 nan 8.230 nan 0.000 0.432 47 A N -1.947 120.870 122.820 -0.004 0.000 2.014 47 A HA -0.160 4.159 4.320 -0.002 0.000 0.218 47 A C 2.495 180.077 177.584 -0.004 0.000 1.163 47 A CA 1.783 53.818 52.037 -0.004 0.000 0.652 47 A CB -0.393 18.604 19.000 -0.005 0.000 0.808 47 A HN 0.356 nan 8.150 nan 0.000 0.449 48 S N -1.333 114.365 115.700 -0.004 0.000 2.421 48 S HA -0.047 4.421 4.470 -0.002 0.000 0.224 48 S C 2.263 176.861 174.600 -0.003 0.000 1.035 48 S CA 1.292 59.490 58.200 -0.004 0.000 0.953 48 S CB -0.366 62.832 63.200 -0.004 0.000 0.810 48 S HN 0.573 nan 8.310 nan 0.000 0.497 49 S N 1.464 117.162 115.700 -0.003 0.000 2.398 49 S HA -0.133 4.336 4.470 -0.002 0.000 0.220 49 S C 2.086 176.685 174.600 -0.003 0.000 1.038 49 S CA 1.712 59.910 58.200 -0.003 0.000 1.080 49 S CB -0.900 62.298 63.200 -0.003 0.000 1.039 49 S HN 0.688 nan 8.310 nan 0.000 0.419 50 A N 0.656 123.474 122.820 -0.003 0.000 2.131 50 A HA 0.142 4.461 4.320 -0.002 0.000 0.220 50 A C 2.174 179.757 177.584 -0.002 0.000 1.158 50 A CA 1.845 53.881 52.037 -0.002 0.000 0.665 50 A CB -0.905 18.094 19.000 -0.002 0.000 0.795 50 A HN 0.719 nan 8.150 nan 0.000 0.460 51 A N -0.968 121.851 122.820 -0.003 0.000 2.072 51 A HA 0.250 4.569 4.320 -0.002 0.000 0.216 51 A C 1.743 179.325 177.584 -0.002 0.000 1.156 51 A CA 0.623 52.658 52.037 -0.002 0.000 0.701 51 A CB -0.312 18.686 19.000 -0.003 0.000 0.816 51 A HN 0.435 nan 8.150 nan 0.000 0.458 52 L N 0.667 121.888 121.223 -0.002 0.000 2.675 52 L HA 0.053 4.391 4.340 -0.002 0.000 0.239 52 L C -0.493 176.376 176.870 -0.002 0.000 1.151 52 L CA 0.146 54.985 54.840 -0.002 0.000 0.905 52 L CB -0.240 41.818 42.059 -0.002 0.000 1.057 52 L HN 0.362 nan 8.230 nan 0.000 0.435 53 N N -0.070 118.629 118.700 -0.002 0.000 2.664 53 N HA 0.126 4.865 4.740 -0.002 0.000 0.257 53 N C -0.047 175.462 175.510 -0.002 0.000 1.108 53 N CA 0.139 53.188 53.050 -0.002 0.000 0.822 53 N CB 1.367 39.853 38.487 -0.002 0.000 1.199 53 N HN 0.148 nan 8.380 nan 0.000 0.529 54 S N 0.000 115.699 115.700 -0.001 0.000 0.000 54 S HA 0.000 4.469 4.470 -0.002 0.000 0.000 54 S CA 0.000 58.199 58.200 -0.001 0.000 0.000 54 S CB 0.000 63.199 63.200 -0.002 0.000 0.000 54 S HN 0.000 nan 8.310 nan 0.000 0.000