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 2c5c_1_I DATA FIRST_RESID 1 DATA SEQUENCE TPDcVTGKVE YTKYNDDDTF TVKVGDKELF TNRWNLQSLL LSAQITGMTV DATA SEQUENCE TIKTNAcHNG GGFSEVIFR 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 1 T HA 0.000 nan 4.350 nan 0.000 0.000 1 T C 0.000 174.694 174.700 -0.010 0.000 0.000 1 T CA 0.000 62.097 62.100 -0.005 0.000 0.000 1 T CB 0.000 68.866 68.868 -0.003 0.000 0.000 2 P HA 0.337 nan 4.420 nan 0.000 0.271 2 P C -0.608 176.677 177.300 -0.026 0.000 1.218 2 P CA -0.221 62.870 63.100 -0.015 0.000 0.780 2 P CB 0.496 32.191 31.700 -0.009 0.000 0.901 3 D N 0.666 121.047 120.400 -0.033 0.000 2.449 3 D HA -0.017 4.623 4.640 -0.000 0.000 0.236 3 D C 0.926 177.197 176.300 -0.049 0.000 1.149 3 D CA 0.014 53.985 54.000 -0.049 0.000 0.878 3 D CB 0.486 41.258 40.800 -0.046 0.000 1.198 3 D HN 0.393 nan 8.370 nan 0.000 0.446 4 c N 1.498 120.056 118.600 -0.071 0.000 2.646 4 c HA 0.384 4.954 4.570 -0.000 0.000 0.428 4 c C -0.268 173.773 174.090 -0.082 0.000 1.492 4 c CA 0.478 56.766 56.329 -0.070 0.000 2.538 4 c CB 0.064 42.521 42.510 -0.088 0.000 2.609 4 c HN 0.518 nan 8.230 nan 0.000 0.594 5 V N -0.122 119.722 119.914 -0.116 0.000 3.049 5 V HA 0.741 4.861 4.120 -0.000 0.000 0.309 5 V C -0.874 175.145 176.094 -0.124 0.000 1.148 5 V CA -0.098 62.135 62.300 -0.113 0.000 0.990 5 V CB 1.181 32.927 31.823 -0.129 0.000 1.039 5 V HN 0.311 nan 8.190 nan 0.000 0.430 6 T N 1.691 116.186 114.554 -0.098 0.000 2.861 6 T HA 0.959 5.309 4.350 -0.000 0.000 0.287 6 T C 0.046 174.697 174.700 -0.082 0.000 1.003 6 T CA 0.117 62.160 62.100 -0.095 0.000 0.977 6 T CB 1.389 70.214 68.868 -0.072 0.000 0.996 6 T HN 1.828 nan 8.240 nan 0.000 0.448 7 G N 1.874 110.625 108.800 -0.082 0.000 2.320 7 G HA2 0.330 4.290 3.960 -0.000 0.000 0.297 7 G HA3 0.330 4.290 3.960 -0.000 0.000 0.297 7 G C -1.693 173.173 174.900 -0.057 0.000 1.344 7 G CA -1.033 44.029 45.100 -0.062 0.000 0.851 7 G HN 0.614 nan 8.290 nan 0.000 0.567 8 K N -0.489 119.889 120.400 -0.036 0.000 2.180 8 K HA 0.430 4.750 4.320 -0.000 0.000 0.251 8 K C 0.046 176.623 176.600 -0.039 0.000 1.014 8 K CA -0.495 55.779 56.287 -0.020 0.000 0.913 8 K CB 1.584 34.083 32.500 -0.002 0.000 1.008 8 K HN 0.216 nan 8.250 nan 0.000 0.490 9 V N 2.809 122.711 119.914 -0.019 0.000 2.370 9 V HA -0.027 4.093 4.120 -0.000 0.000 0.257 9 V C 1.722 177.798 176.094 -0.030 0.000 1.064 9 V CA 0.283 62.561 62.300 -0.037 0.000 0.975 9 V CB 0.344 32.178 31.823 0.019 0.000 1.067 9 V HN 0.823 nan 8.190 nan 0.000 0.485 10 E N 4.362 124.512 120.200 -0.082 0.000 2.077 10 E HA -0.118 4.231 4.350 -0.000 0.000 0.193 10 E C -0.086 176.562 176.600 0.080 0.000 0.989 10 E CA 1.449 57.835 56.400 -0.024 0.000 0.800 10 E CB 0.288 29.953 29.700 -0.058 0.000 0.746 10 E HN 0.828 nan 8.360 nan 0.000 0.452 11 Y N -2.529 117.770 120.300 -0.002 0.000 2.620 11 Y HA 0.365 4.915 4.550 0.000 0.000 0.331 11 Y C -0.868 175.009 175.900 -0.038 0.000 1.173 11 Y CA -1.004 57.091 58.100 -0.009 0.000 1.076 11 Y CB 0.632 39.082 38.460 -0.016 0.000 1.336 11 Y HN -0.140 nan 8.280 nan 0.000 0.459 12 T N -0.235 114.422 114.554 0.171 0.000 2.942 12 T HA 0.740 5.090 4.350 -0.000 0.000 0.289 12 T C -1.177 173.499 174.700 -0.039 0.000 1.044 12 T CA -0.977 61.080 62.100 -0.071 0.000 1.023 12 T CB 2.361 71.114 68.868 -0.191 0.000 1.123 12 T HN 0.937 nan 8.240 nan 0.000 0.512 13 K N 0.729 120.943 120.400 -0.309 0.000 2.553 13 K HA 0.357 4.677 4.320 -0.000 0.000 0.250 13 K C -1.930 174.509 176.600 -0.267 0.000 0.953 13 K CA -0.849 55.341 56.287 -0.163 0.000 0.800 13 K CB 1.839 34.327 32.500 -0.020 0.000 1.243 13 K HN 0.727 nan 8.250 nan 0.000 0.435 14 Y N 3.859 124.092 120.300 -0.112 0.000 2.377 14 Y HA 0.225 4.775 4.550 -0.000 0.000 0.330 14 Y C -0.281 175.632 175.900 0.022 0.000 1.108 14 Y CA 0.414 58.560 58.100 0.077 0.000 1.308 14 Y CB 0.665 39.219 38.460 0.156 0.000 1.216 14 Y HN 0.610 nan 8.280 nan 0.000 0.518 15 N N 3.595 122.206 118.700 -0.149 0.000 2.459 15 N HA 0.064 4.804 4.740 -0.000 0.000 0.288 15 N C 0.143 175.652 175.510 -0.001 0.000 1.186 15 N CA -0.441 52.572 53.050 -0.062 0.000 0.917 15 N CB 1.292 39.704 38.487 -0.126 0.000 1.219 15 N HN 0.778 nan 8.380 nan 0.000 0.525 16 D N -0.524 119.893 120.400 0.029 0.000 2.310 16 D HA -0.131 4.509 4.640 -0.000 0.000 0.212 16 D C 0.038 176.367 176.300 0.049 0.000 0.965 16 D CA 0.833 54.871 54.000 0.062 0.000 0.879 16 D CB 0.137 40.958 40.800 0.036 0.000 0.921 16 D HN 0.528 nan 8.370 nan 0.000 0.510 17 D N -0.850 119.552 120.400 0.002 0.000 2.491 17 D HA 0.014 4.654 4.640 -0.000 0.000 0.228 17 D C -0.147 176.178 176.300 0.041 0.000 1.183 17 D CA -0.163 53.854 54.000 0.029 0.000 0.827 17 D CB -0.266 40.538 40.800 0.007 0.000 0.989 17 D HN 0.053 nan 8.370 nan 0.000 0.494 18 D N -0.022 120.349 120.400 -0.050 0.000 3.039 18 D HA -0.176 4.464 4.640 -0.000 0.000 0.222 18 D C 0.189 176.327 176.300 -0.269 0.000 1.179 18 D CA 1.494 55.350 54.000 -0.239 0.000 0.880 18 D CB -1.908 38.909 40.800 0.028 0.000 1.115 18 D HN 0.597 nan 8.370 nan 0.000 0.416 19 T N -2.456 111.996 114.554 -0.171 0.000 2.824 19 T HA 0.567 4.917 4.350 -0.000 0.000 0.277 19 T C -0.107 174.527 174.700 -0.110 0.000 0.975 19 T CA -0.733 61.353 62.100 -0.025 0.000 0.966 19 T CB 1.764 70.701 68.868 0.115 0.000 1.054 19 T HN 0.037 nan 8.240 nan 0.000 0.533 20 F N 0.489 120.381 119.950 -0.097 0.000 2.579 20 F HA 0.476 5.003 4.527 0.000 0.000 0.325 20 F C -0.171 175.691 175.800 0.104 0.000 1.162 20 F CA -0.502 57.463 58.000 -0.058 0.000 0.946 20 F CB 1.779 40.763 39.000 -0.027 0.000 1.211 20 F HN 0.733 nan 8.300 nan 0.000 0.447 21 T N 4.700 119.148 114.554 -0.178 0.000 2.928 21 T HA 0.694 5.044 4.350 -0.000 0.000 0.284 21 T C -1.270 173.341 174.700 -0.148 0.000 1.008 21 T CA -0.477 61.610 62.100 -0.022 0.000 1.057 21 T CB 1.797 70.672 68.868 0.013 0.000 1.018 21 T HN 0.428 nan 8.240 nan 0.000 0.493 22 V N 2.188 122.086 119.914 -0.027 0.000 2.932 22 V HA 0.699 4.819 4.120 -0.000 0.000 0.307 22 V C -1.499 174.439 176.094 -0.261 0.000 1.147 22 V CA -0.912 61.314 62.300 -0.123 0.000 0.951 22 V CB 2.370 34.215 31.823 0.036 0.000 1.031 22 V HN 0.789 nan 8.190 nan 0.000 0.426 23 K N 4.349 124.449 120.400 -0.500 0.000 2.394 23 K HA 0.804 5.124 4.320 -0.000 0.000 0.260 23 K C -1.897 174.495 176.600 -0.347 0.000 0.967 23 K CA -0.309 55.655 56.287 -0.538 0.000 0.855 23 K CB 1.744 33.607 32.500 -1.061 0.000 1.101 23 K HN 0.474 nan 8.250 nan 0.000 0.433 24 V N 4.205 123.974 119.914 -0.241 0.000 2.686 24 V HA 0.685 4.805 4.120 -0.000 0.000 0.306 24 V C 0.659 176.668 176.094 -0.142 0.000 1.065 24 V CA -0.010 62.181 62.300 -0.182 0.000 0.894 24 V CB 1.172 32.874 31.823 -0.202 0.000 1.004 24 V HN 1.055 nan 8.190 nan 0.000 0.424 25 G N 4.672 113.410 108.800 -0.104 0.000 2.596 25 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.295 25 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.295 25 G C 0.317 175.178 174.900 -0.065 0.000 1.240 25 G CA 0.768 45.823 45.100 -0.075 0.000 0.985 25 G HN 1.127 nan 8.290 nan 0.000 0.555 26 D N 0.615 120.985 120.400 -0.050 0.000 2.342 26 D HA 0.247 4.887 4.640 -0.000 0.000 0.221 26 D C 0.490 176.772 176.300 -0.030 0.000 1.101 26 D CA 0.354 54.336 54.000 -0.030 0.000 0.837 26 D CB 0.286 41.078 40.800 -0.013 0.000 0.938 26 D HN 0.365 nan 8.370 nan 0.000 0.508 27 K N 0.727 121.091 120.400 -0.060 0.000 2.270 27 K HA 0.349 4.669 4.320 -0.000 0.000 0.255 27 K C -0.553 175.995 176.600 -0.087 0.000 0.936 27 K CA -0.476 55.776 56.287 -0.058 0.000 0.809 27 K CB 2.540 34.997 32.500 -0.071 0.000 1.131 27 K HN 0.082 nan 8.250 nan 0.000 0.427 28 E N 3.566 123.741 120.200 -0.043 0.000 2.134 28 E HA 0.382 4.732 4.350 -0.000 0.000 0.278 28 E C -0.861 175.751 176.600 0.020 0.000 0.959 28 E CA -0.395 55.986 56.400 -0.032 0.000 0.783 28 E CB 0.770 30.491 29.700 0.035 0.000 1.095 28 E HN 0.351 nan 8.360 nan 0.000 0.399 29 L N 3.746 125.001 121.223 0.053 0.000 2.327 29 L HA 0.623 4.963 4.340 -0.000 0.000 0.258 29 L C -0.652 176.459 176.870 0.402 0.000 1.024 29 L CA -1.229 53.722 54.840 0.184 0.000 0.825 29 L CB 1.269 43.379 42.059 0.084 0.000 1.386 29 L HN 0.476 nan 8.230 nan 0.000 0.417 30 F N -1.317 118.772 119.950 0.231 0.000 2.593 30 F HA 0.860 5.387 4.527 0.000 0.000 0.320 30 F C -0.576 175.072 175.800 -0.254 0.000 1.060 30 F CA -0.777 57.269 58.000 0.077 0.000 0.940 30 F CB 2.052 41.050 39.000 -0.003 0.000 1.268 30 F HN 0.316 nan 8.300 nan 0.000 0.475 31 T N 1.527 115.861 114.554 -0.368 0.000 2.921 31 T HA 0.259 4.609 4.350 -0.000 0.000 0.297 31 T C -0.030 174.625 174.700 -0.075 0.000 1.013 31 T CA -0.612 61.112 62.100 -0.625 0.000 0.990 31 T CB 0.713 68.928 68.868 -1.088 0.000 1.023 31 T HN 0.893 nan 8.240 nan 0.000 0.447 32 N N 3.593 122.268 118.700 -0.042 0.000 2.383 32 N HA 0.012 4.752 4.740 -0.000 0.000 0.192 32 N C -0.069 175.504 175.510 0.106 0.000 1.141 32 N CA -0.198 52.926 53.050 0.124 0.000 0.851 32 N CB 0.063 38.617 38.487 0.113 0.000 0.976 32 N HN 0.299 nan 8.380 nan 0.000 0.465 33 R N 0.455 120.972 120.500 0.028 0.000 2.234 33 R HA 0.098 4.438 4.340 -0.000 0.000 0.324 33 R C 0.245 176.670 176.300 0.209 0.000 1.054 33 R CA -0.537 55.595 56.100 0.053 0.000 0.912 33 R CB 0.041 30.330 30.300 -0.019 0.000 1.030 33 R HN 0.215 nan 8.270 nan 0.000 0.455 34 W N 1.766 123.038 121.300 -0.047 0.000 2.453 34 W HA 0.008 4.668 4.660 -0.000 0.000 0.289 34 W C 1.393 177.875 176.519 -0.062 0.000 1.215 34 W CA -0.099 57.218 57.345 -0.047 0.000 1.297 34 W CB -0.573 28.878 29.460 -0.014 0.000 1.113 34 W HN 0.508 nan 8.180 nan 0.000 0.551 35 N N 0.546 119.358 118.700 0.186 0.000 2.133 35 N HA -0.199 4.541 4.740 -0.000 0.000 0.193 35 N C 1.732 177.272 175.510 0.050 0.000 1.012 35 N CA 1.573 54.676 53.050 0.089 0.000 0.871 35 N CB -0.986 37.541 38.487 0.066 0.000 1.011 35 N HN 0.186 nan 8.380 nan 0.000 0.435 36 L N 0.845 122.104 121.223 0.061 0.000 2.395 36 L HA -0.069 4.271 4.340 -0.000 0.000 0.218 36 L C 2.248 179.096 176.870 -0.037 0.000 1.130 36 L CA 0.427 55.319 54.840 0.086 0.000 0.826 36 L CB -0.172 41.976 42.059 0.148 0.000 0.941 36 L HN 0.210 nan 8.230 nan 0.000 0.451 37 Q N -0.328 119.328 119.800 -0.241 0.000 2.014 37 Q HA -0.247 4.093 4.340 -0.000 0.000 0.207 37 Q C 2.391 178.098 176.000 -0.488 0.000 0.993 37 Q CA 2.281 57.617 55.803 -0.778 0.000 0.850 37 Q CB -0.235 28.080 28.738 -0.705 0.000 0.916 37 Q HN 0.566 nan 8.270 nan 0.000 0.417 38 S N -0.029 115.535 115.700 -0.227 0.000 2.461 38 S HA -0.001 4.469 4.470 -0.000 0.000 0.228 38 S C 1.919 176.481 174.600 -0.063 0.000 1.005 38 S CA 0.302 58.429 58.200 -0.122 0.000 0.942 38 S CB -0.243 62.906 63.200 -0.084 0.000 0.776 38 S HN 0.252 nan 8.310 nan 0.000 0.514 39 L N 0.596 121.788 121.223 -0.051 0.000 2.027 39 L HA 0.031 4.371 4.340 -0.000 0.000 0.206 39 L C 2.636 179.555 176.870 0.082 0.000 1.074 39 L CA 1.120 55.911 54.840 -0.081 0.000 0.745 39 L CB -0.726 41.251 42.059 -0.137 0.000 0.898 39 L HN 0.283 nan 8.230 nan 0.000 0.433 40 L N -0.497 120.869 121.223 0.238 0.000 2.046 40 L HA -0.235 4.105 4.340 -0.000 0.000 0.208 40 L C 2.571 179.619 176.870 0.296 0.000 1.077 40 L CA 0.875 55.940 54.840 0.375 0.000 0.747 40 L CB -0.393 41.955 42.059 0.482 0.000 0.896 40 L HN 0.233 nan 8.230 nan 0.000 0.432 41 L N -0.984 120.376 121.223 0.227 0.000 2.131 41 L HA -0.163 4.177 4.340 -0.000 0.000 0.210 41 L C 2.554 179.502 176.870 0.130 0.000 1.092 41 L CA 1.524 56.493 54.840 0.214 0.000 0.759 41 L CB -0.317 41.850 42.059 0.179 0.000 0.903 41 L HN 0.078 nan 8.230 nan 0.000 0.435 42 S N -0.622 115.125 115.700 0.078 0.000 2.383 42 S HA -0.110 4.360 4.470 -0.000 0.000 0.227 42 S C 2.083 176.721 174.600 0.064 0.000 1.026 42 S CA 1.012 59.235 58.200 0.039 0.000 0.981 42 S CB -0.398 62.787 63.200 -0.026 0.000 0.818 42 S HN 0.650 nan 8.310 nan 0.000 0.472 43 A N 1.114 124.004 122.820 0.117 0.000 1.930 43 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 43 A C 2.078 179.739 177.584 0.129 0.000 1.175 43 A CA 1.651 53.787 52.037 0.166 0.000 0.627 43 A CB -0.632 18.565 19.000 0.328 0.000 0.815 43 A HN 0.580 nan 8.150 nan 0.000 0.443 44 Q N -0.371 119.511 119.800 0.136 0.000 2.046 44 Q HA -0.120 4.220 4.340 -0.000 0.000 0.200 44 Q C 1.987 178.038 176.000 0.085 0.000 0.975 44 Q CA 1.634 57.502 55.803 0.109 0.000 0.836 44 Q CB -0.227 28.590 28.738 0.131 0.000 0.896 44 Q HN 0.678 nan 8.270 nan 0.000 0.428 45 I N 0.821 121.441 120.570 0.083 0.000 2.226 45 I HA -0.234 3.936 4.170 -0.000 0.000 0.245 45 I C 2.206 178.352 176.117 0.048 0.000 1.100 45 I CA 1.729 63.066 61.300 0.061 0.000 1.374 45 I CB -0.220 37.812 38.000 0.054 0.000 1.057 45 I HN 0.399 nan 8.210 nan 0.000 0.413 46 T N -2.157 112.426 114.554 0.048 0.000 3.129 46 T HA 0.260 4.610 4.350 -0.000 0.000 0.251 46 T C 1.449 176.174 174.700 0.042 0.000 1.117 46 T CA 0.349 62.472 62.100 0.038 0.000 1.034 46 T CB 0.288 69.175 68.868 0.031 0.000 0.968 46 T HN 0.535 nan 8.240 nan 0.000 0.526 47 G N 1.775 110.604 108.800 0.050 0.000 2.160 47 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.251 47 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.251 47 G C 0.063 174.991 174.900 0.047 0.000 1.008 47 G CA 0.183 45.309 45.100 0.044 0.000 0.724 47 G HN 0.588 nan 8.290 nan 0.000 0.514 48 M N 0.846 120.486 119.600 0.067 0.000 2.252 48 M HA 0.188 4.668 4.480 -0.000 0.000 0.333 48 M C 0.775 177.111 176.300 0.061 0.000 1.111 48 M CA 0.875 56.224 55.300 0.082 0.000 1.140 48 M CB 0.310 32.997 32.600 0.145 0.000 1.538 48 M HN 0.126 nan 8.290 nan 0.000 0.448 49 T N 3.343 117.922 114.554 0.043 0.000 2.729 49 T HA 0.430 4.780 4.350 -0.000 0.000 0.296 49 T C -0.185 174.509 174.700 -0.011 0.000 0.928 49 T CA -0.748 61.356 62.100 0.008 0.000 1.045 49 T CB 0.181 69.049 68.868 0.000 0.000 0.902 49 T HN 0.536 nan 8.240 nan 0.000 0.500 50 V N 1.777 121.653 119.914 -0.065 0.000 2.881 50 V HA 0.867 4.987 4.120 -0.000 0.000 0.316 50 V C -0.169 175.818 176.094 -0.178 0.000 1.070 50 V CA -0.653 61.547 62.300 -0.167 0.000 0.976 50 V CB 2.073 33.736 31.823 -0.268 0.000 1.038 50 V HN 0.719 nan 8.190 nan 0.000 0.446 51 T N 4.410 118.832 114.554 -0.220 0.000 2.812 51 T HA 0.649 4.999 4.350 -0.000 0.000 0.282 51 T C -0.429 174.119 174.700 -0.254 0.000 0.990 51 T CA -0.047 61.936 62.100 -0.194 0.000 0.960 51 T CB 0.988 69.775 68.868 -0.134 0.000 0.948 51 T HN 0.655 nan 8.240 nan 0.000 0.438 52 I N 3.207 123.613 120.570 -0.274 0.000 2.336 52 I HA 0.383 4.553 4.170 -0.000 0.000 0.292 52 I C 0.219 176.212 176.117 -0.206 0.000 0.991 52 I CA -0.698 60.402 61.300 -0.333 0.000 1.227 52 I CB 1.360 39.018 38.000 -0.571 0.000 1.366 52 I HN 0.284 nan 8.210 nan 0.000 0.466 53 K N 4.044 124.365 120.400 -0.132 0.000 2.213 53 K HA 0.628 4.948 4.320 -0.000 0.000 0.270 53 K C -0.535 176.047 176.600 -0.031 0.000 1.002 53 K CA -0.355 55.891 56.287 -0.068 0.000 0.868 53 K CB 1.802 34.276 32.500 -0.042 0.000 1.093 53 K HN 0.570 nan 8.250 nan 0.000 0.454 54 T N 1.069 115.607 114.554 -0.027 0.000 2.957 54 T HA 0.180 4.530 4.350 -0.000 0.000 0.336 54 T C -0.391 174.311 174.700 0.005 0.000 1.462 54 T CA -0.707 61.393 62.100 0.000 0.000 1.073 54 T CB 1.074 69.951 68.868 0.015 0.000 1.319 54 T HN 0.633 nan 8.240 nan 0.000 0.485 55 N N 1.306 120.016 118.700 0.016 0.000 2.467 55 N HA 0.281 5.021 4.740 -0.000 0.000 0.184 55 N C 0.706 176.256 175.510 0.067 0.000 1.106 55 N CA 0.418 53.487 53.050 0.031 0.000 0.892 55 N CB 0.280 38.783 38.487 0.027 0.000 0.969 55 N HN 0.624 nan 8.380 nan 0.000 0.454 56 A N 0.304 123.165 122.820 0.069 0.000 3.245 56 A HA 0.217 4.537 4.320 -0.000 0.000 0.282 56 A C -0.091 177.543 177.584 0.083 0.000 1.417 56 A CA -0.401 51.719 52.037 0.140 0.000 1.149 56 A CB -0.476 18.564 19.000 0.066 0.000 1.155 56 A HN 0.367 nan 8.150 nan 0.000 0.602 57 c N 4.673 123.378 118.600 0.176 0.000 3.057 57 c HA 0.476 5.046 4.570 -0.000 0.000 0.563 57 c C 0.146 174.335 174.090 0.165 0.000 1.129 57 c CA -0.301 56.081 56.329 0.088 0.000 1.284 57 c CB -2.201 40.337 42.510 0.048 0.000 1.532 57 c HN 0.775 nan 8.230 nan 0.000 0.631 58 H N 0.311 119.393 119.070 0.020 0.000 3.017 58 H HA 0.378 4.934 4.556 -0.000 0.000 0.346 58 H C -1.024 174.331 175.328 0.046 0.000 1.286 58 H CA -0.919 55.144 56.048 0.026 0.000 1.120 58 H CB 0.080 29.859 29.762 0.029 0.000 1.860 58 H HN 0.155 nan 8.280 nan 0.000 0.542 59 N N -0.010 118.754 118.700 0.108 0.000 2.412 59 N HA 0.135 4.875 4.740 -0.000 0.000 0.258 59 N C 1.377 176.914 175.510 0.045 0.000 1.236 59 N CA 1.991 55.073 53.050 0.054 0.000 0.882 59 N CB 0.529 39.064 38.487 0.081 0.000 1.066 59 N HN 0.946 nan 8.380 nan 0.000 0.465 60 G N 0.552 109.375 108.800 0.039 0.000 2.176 60 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.253 60 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.253 60 G C 0.510 175.485 174.900 0.126 0.000 0.979 60 G CA 0.153 45.306 45.100 0.089 0.000 0.641 60 G HN 0.874 nan 8.290 nan 0.000 0.530 61 G N -0.059 108.654 108.800 -0.145 0.000 2.507 61 G HA2 0.692 4.651 3.960 -0.000 0.000 0.271 61 G HA3 0.692 4.651 3.960 -0.000 0.000 0.271 61 G C 0.567 175.411 174.900 -0.093 0.000 1.189 61 G CA 0.387 45.332 45.100 -0.258 0.000 0.859 61 G HN 1.165 nan 8.290 nan 0.000 0.542 62 G N -0.979 107.666 108.800 -0.258 0.000 2.425 62 G HA2 0.693 4.653 3.960 -0.000 0.000 0.302 62 G HA3 0.693 4.653 3.960 -0.000 0.000 0.302 62 G C -0.902 173.816 174.900 -0.303 0.000 1.159 62 G CA -0.552 44.091 45.100 -0.761 0.000 0.865 62 G HN 1.044 nan 8.290 nan 0.000 0.515 63 F N -0.749 118.924 119.950 -0.462 0.000 2.654 63 F HA 0.643 5.170 4.527 -0.000 0.000 0.308 63 F C 0.360 176.051 175.800 -0.182 0.000 1.108 63 F CA -0.619 57.234 58.000 -0.244 0.000 0.957 63 F CB 1.844 40.735 39.000 -0.182 0.000 1.309 63 F HN 0.490 nan 8.300 nan 0.000 0.446 64 S N -0.948 114.749 115.700 -0.006 0.000 2.679 64 S HA 0.344 4.814 4.470 -0.000 0.000 0.258 64 S C -0.397 174.282 174.600 0.132 0.000 1.068 64 S CA -0.247 57.925 58.200 -0.046 0.000 1.115 64 S CB -0.217 62.939 63.200 -0.074 0.000 1.078 64 S HN 0.690 nan 8.310 nan 0.000 0.603 65 E N 1.466 121.780 120.200 0.190 0.000 2.156 65 E HA 0.638 4.988 4.350 -0.000 0.000 0.279 65 E C -1.450 175.187 176.600 0.062 0.000 0.965 65 E CA -0.608 55.852 56.400 0.100 0.000 0.789 65 E CB 2.086 31.809 29.700 0.039 0.000 1.098 65 E HN 0.180 nan 8.360 nan 0.000 0.397 66 V N 4.365 124.267 119.914 -0.019 0.000 2.841 66 V HA 0.461 4.581 4.120 -0.000 0.000 0.310 66 V C -0.458 175.431 176.094 -0.341 0.000 1.090 66 V CA -0.784 61.361 62.300 -0.257 0.000 0.930 66 V CB 1.925 33.497 31.823 -0.417 0.000 1.014 66 V HN 0.584 nan 8.190 nan 0.000 0.425 67 I N 3.672 123.998 120.570 -0.406 0.000 2.389 67 I HA 0.480 4.650 4.170 -0.000 0.000 0.288 67 I C -1.176 174.738 176.117 -0.339 0.000 0.999 67 I CA -0.195 60.949 61.300 -0.259 0.000 1.129 67 I CB 1.488 39.414 38.000 -0.123 0.000 1.288 67 I HN 0.424 nan 8.210 nan 0.000 0.444 68 F N 5.813 125.767 119.950 0.006 0.000 2.405 68 F HA 0.558 5.085 4.527 -0.000 0.000 0.355 68 F C 0.678 176.479 175.800 0.002 0.000 1.121 68 F CA -0.460 57.544 58.000 0.006 0.000 1.112 68 F CB 0.880 39.889 39.000 0.015 0.000 1.126 68 F HN 0.342 nan 8.300 nan 0.000 0.481 69 R N 0.000 120.581 120.500 0.135 0.000 2.786 69 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 69 R CA 0.000 56.148 56.100 0.080 0.000 0.921 69 R CB 0.000 30.320 30.300 0.033 0.000 0.687 69 R HN 0.000 nan 8.270 nan 0.000 0.535