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 3k1f_1_J DATA FIRST_RESID 1 DATA SEQUENCE MIVPVRCFSC GKVVGDKWES YLNLLQEDEL DEGTALSRLG LKRYCCRRMI DATA SEQUENCE LTHVDLIEKF LRYNP 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.248 176.300 -0.087 0.000 1.140 1 M CA 0.000 55.140 55.300 -0.266 0.000 0.988 1 M CB 0.000 32.426 32.600 -0.290 0.000 1.302 2 I N 2.438 122.962 120.570 -0.076 0.000 8.553 2 I HA -0.168 4.002 4.170 0.000 0.000 0.126 2 I C -0.274 175.638 176.117 -0.341 0.000 1.776 2 I CA 1.066 62.262 61.300 -0.174 0.000 2.157 2 I CB -0.098 37.810 38.000 -0.154 0.000 3.704 2 I HN 0.506 nan 8.210 nan 0.000 0.205 3 V N 8.336 127.751 119.914 -0.833 0.000 2.583 3 V HA 0.094 4.214 4.120 0.000 0.000 0.302 3 V C -1.570 174.213 176.094 -0.519 0.000 1.033 3 V CA -1.074 60.604 62.300 -1.035 0.000 1.194 3 V CB -0.477 30.856 31.823 -0.816 0.000 0.879 3 V HN 0.681 nan 8.190 nan 0.000 0.482 4 P HA 0.133 nan 4.420 nan 0.000 0.263 4 P C -0.096 177.062 177.300 -0.236 0.000 1.195 4 P CA -0.072 62.864 63.100 -0.273 0.000 0.762 4 P CB 0.775 32.233 31.700 -0.404 0.000 0.799 5 V N 6.242 126.077 119.914 -0.132 0.000 2.425 5 V HA 0.007 4.128 4.120 0.000 0.000 0.276 5 V C 0.989 177.030 176.094 -0.088 0.000 1.017 5 V CA 0.229 62.472 62.300 -0.096 0.000 1.062 5 V CB -1.487 30.305 31.823 -0.053 0.000 0.997 5 V HN 0.704 nan 8.190 nan 0.000 0.476 6 R N 1.836 122.271 120.500 -0.109 0.000 1.041 6 R HA -0.155 4.185 4.340 0.000 0.000 0.426 6 R C -0.032 176.169 176.300 -0.165 0.000 1.363 6 R CA 0.212 56.252 56.100 -0.100 0.000 1.277 6 R CB -1.010 29.265 30.300 -0.042 0.000 3.597 6 R HN 0.877 nan 8.270 nan 0.000 0.505 7 C N 3.712 122.916 119.300 -0.160 0.000 2.657 7 C HA 0.144 4.604 4.460 0.000 0.000 0.420 7 C C 1.957 176.904 174.990 -0.071 0.000 1.323 7 C CA -0.158 58.739 59.018 -0.201 0.000 1.894 7 C CB -0.594 27.070 27.740 -0.126 0.000 2.681 7 C HN 0.611 nan 8.230 nan 0.000 0.613 8 F N 2.846 122.775 119.950 -0.034 0.000 2.113 8 F HA -0.071 4.456 4.527 0.000 0.000 0.297 8 F C 2.636 178.421 175.800 -0.025 0.000 1.103 8 F CA 1.371 59.355 58.000 -0.026 0.000 1.248 8 F CB -0.443 38.546 39.000 -0.018 0.000 0.999 8 F HN 0.769 nan 8.300 nan 0.000 0.475 9 S N 0.069 115.864 115.700 0.159 0.000 2.354 9 S HA -0.221 4.249 4.470 0.000 0.000 0.200 9 S C 2.464 177.080 174.600 0.026 0.000 1.055 9 S CA 1.377 59.620 58.200 0.071 0.000 1.077 9 S CB -0.881 62.342 63.200 0.038 0.000 0.992 9 S HN 0.544 nan 8.310 nan 0.000 0.423 10 C N 0.691 119.983 119.300 -0.013 0.000 2.432 10 C HA 0.394 4.854 4.460 0.000 0.000 0.277 10 C C 2.109 177.088 174.990 -0.018 0.000 1.249 10 C CA 0.841 59.841 59.018 -0.029 0.000 1.725 10 C CB -1.468 26.236 27.740 -0.060 0.000 2.028 10 C HN 1.313 nan 8.230 nan 0.000 0.477 11 G N 0.209 108.998 108.800 -0.019 0.000 2.148 11 G HA2 -0.114 3.846 3.960 0.000 0.000 0.157 11 G HA3 -0.114 3.846 3.960 0.000 0.000 0.157 11 G C -0.046 174.835 174.900 -0.031 0.000 1.012 11 G CA 0.173 45.264 45.100 -0.015 0.000 0.677 11 G HN 0.845 nan 8.290 nan 0.000 0.506 12 K N 1.290 121.662 120.400 -0.047 0.000 2.326 12 K HA 0.474 4.794 4.320 0.000 0.000 0.275 12 K C 1.491 178.055 176.600 -0.060 0.000 1.018 12 K CA 0.052 56.309 56.287 -0.050 0.000 0.962 12 K CB 0.996 33.463 32.500 -0.054 0.000 0.953 12 K HN 0.725 nan 8.250 nan 0.000 0.475 13 V N 2.143 122.027 119.914 -0.049 0.000 2.644 13 V HA -0.027 4.094 4.120 0.000 0.000 0.305 13 V C 0.551 176.605 176.094 -0.068 0.000 1.053 13 V CA 0.019 62.288 62.300 -0.052 0.000 1.186 13 V CB 0.946 32.748 31.823 -0.034 0.000 0.895 13 V HN 0.645 nan 8.190 nan 0.000 0.490 14 V N 3.864 123.724 119.914 -0.090 0.000 3.350 14 V HA 0.233 4.353 4.120 0.000 0.000 0.246 14 V C 2.384 178.420 176.094 -0.097 0.000 1.363 14 V CA 1.102 63.334 62.300 -0.112 0.000 1.162 14 V CB -0.026 31.687 31.823 -0.184 0.000 0.947 14 V HN 1.043 nan 8.190 nan 0.000 0.454 15 G N 2.097 110.837 108.800 -0.100 0.000 2.624 15 G HA2 -0.389 3.571 3.960 0.000 0.000 0.221 15 G HA3 -0.389 3.571 3.960 0.000 0.000 0.221 15 G C 1.037 175.924 174.900 -0.021 0.000 1.169 15 G CA 1.956 47.005 45.100 -0.085 0.000 0.771 15 G HN 0.722 nan 8.290 nan 0.000 0.598 16 D N 0.096 120.496 120.400 0.000 0.000 2.234 16 D HA 0.035 4.675 4.640 0.000 0.000 0.205 16 D C 2.107 178.448 176.300 0.068 0.000 0.962 16 D CA 0.827 54.847 54.000 0.034 0.000 0.855 16 D CB -0.268 40.543 40.800 0.018 0.000 0.951 16 D HN 0.264 nan 8.370 nan 0.000 0.500 17 K N -0.103 120.333 120.400 0.059 0.000 2.209 17 K HA -0.066 4.254 4.320 0.000 0.000 0.204 17 K C 1.608 178.316 176.600 0.179 0.000 1.048 17 K CA 0.887 57.223 56.287 0.081 0.000 0.940 17 K CB -0.454 32.062 32.500 0.026 0.000 0.729 17 K HN 0.372 nan 8.250 nan 0.000 0.451 18 W N 1.841 123.128 121.300 -0.021 0.000 2.358 18 W HA -0.247 4.413 4.660 0.000 0.000 0.303 18 W C 1.200 177.771 176.519 0.087 0.000 1.208 18 W CA 1.265 58.635 57.345 0.041 0.000 1.274 18 W CB 0.162 29.609 29.460 -0.022 0.000 1.138 18 W HN 0.115 nan 8.180 nan 0.000 0.515 19 E N 0.299 120.612 120.200 0.188 0.000 2.035 19 E HA -0.232 4.118 4.350 0.000 0.000 0.204 19 E C 2.078 178.675 176.600 -0.005 0.000 1.025 19 E CA 2.217 58.659 56.400 0.070 0.000 0.835 19 E CB -1.013 28.733 29.700 0.077 0.000 0.764 19 E HN 0.191 nan 8.360 nan 0.000 0.457 20 S N 0.261 115.977 115.700 0.025 0.000 2.402 20 S HA -0.136 4.335 4.470 0.000 0.000 0.229 20 S C 1.811 176.405 174.600 -0.009 0.000 1.021 20 S CA 0.866 59.069 58.200 0.006 0.000 0.974 20 S CB -0.414 62.803 63.200 0.028 0.000 0.800 20 S HN 0.308 nan 8.310 nan 0.000 0.484 21 Y N 2.034 122.257 120.300 -0.129 0.000 2.145 21 Y HA -0.123 4.427 4.550 0.000 0.000 0.286 21 Y C 1.866 177.594 175.900 -0.287 0.000 1.145 21 Y CA 1.150 59.141 58.100 -0.183 0.000 1.148 21 Y CB -0.433 37.930 38.460 -0.162 0.000 0.981 21 Y HN 0.095 nan 8.280 nan 0.000 0.507 22 L N 0.392 121.344 121.223 -0.451 0.000 2.093 22 L HA -0.182 4.158 4.340 0.000 0.000 0.208 22 L C 2.156 178.820 176.870 -0.344 0.000 1.085 22 L CA 2.003 56.527 54.840 -0.526 0.000 0.755 22 L CB -1.200 40.523 42.059 -0.560 0.000 0.904 22 L HN 0.303 nan 8.230 nan 0.000 0.435 23 N N -1.069 117.489 118.700 -0.236 0.000 2.270 23 N HA -0.154 4.586 4.740 0.000 0.000 0.181 23 N C 1.855 177.269 175.510 -0.161 0.000 1.016 23 N CA 0.592 53.547 53.050 -0.159 0.000 0.870 23 N CB -0.028 38.398 38.487 -0.102 0.000 0.979 23 N HN 0.205 nan 8.380 nan 0.000 0.431 24 L N 0.055 121.165 121.223 -0.190 0.000 2.093 24 L HA -0.007 4.334 4.340 0.000 0.000 0.208 24 L C 1.592 178.336 176.870 -0.211 0.000 1.085 24 L CA 0.911 55.650 54.840 -0.167 0.000 0.755 24 L CB -0.041 41.933 42.059 -0.142 0.000 0.904 24 L HN 0.289 nan 8.230 nan 0.000 0.435 25 L N -1.399 119.628 121.223 -0.327 0.000 2.558 25 L HA -0.028 4.312 4.340 0.000 0.000 0.225 25 L C 2.100 178.845 176.870 -0.208 0.000 1.128 25 L CA 0.263 54.922 54.840 -0.302 0.000 0.868 25 L CB -0.150 41.636 42.059 -0.454 0.000 1.006 25 L HN 0.412 nan 8.230 nan 0.000 0.454 26 Q N 0.400 120.087 119.800 -0.188 0.000 2.205 26 Q HA -0.105 4.235 4.340 0.000 0.000 0.193 26 Q C 1.820 177.761 176.000 -0.098 0.000 0.995 26 Q CA 0.448 56.172 55.803 -0.132 0.000 0.842 26 Q CB 0.232 28.892 28.738 -0.129 0.000 0.941 26 Q HN 0.333 nan 8.270 nan 0.000 0.515 27 E N 0.427 120.573 120.200 -0.090 0.000 2.012 27 E HA -0.225 4.125 4.350 0.000 0.000 0.197 27 E C 1.314 177.878 176.600 -0.060 0.000 1.007 27 E CA 2.018 58.378 56.400 -0.066 0.000 0.816 27 E CB -0.008 29.657 29.700 -0.059 0.000 0.762 27 E HN 0.368 nan 8.360 nan 0.000 0.451 28 D N 0.015 120.376 120.400 -0.066 0.000 2.264 28 D HA -0.096 4.544 4.640 0.000 0.000 0.208 28 D C 0.168 176.432 176.300 -0.059 0.000 0.966 28 D CA 0.911 54.877 54.000 -0.056 0.000 0.864 28 D CB 0.031 40.798 40.800 -0.056 0.000 0.933 28 D HN 0.265 nan 8.370 nan 0.000 0.499 29 E N -1.088 119.067 120.200 -0.076 0.000 2.637 29 E HA -0.215 4.135 4.350 0.000 0.000 0.265 29 E C -0.419 176.138 176.600 -0.072 0.000 1.073 29 E CA -0.281 56.074 56.400 -0.076 0.000 0.778 29 E CB -1.081 28.585 29.700 -0.056 0.000 1.362 29 E HN 0.339 nan 8.360 nan 0.000 0.413 30 L N 0.533 121.707 121.223 -0.082 0.000 2.475 30 L HA 0.158 4.498 4.340 0.000 0.000 0.212 30 L C 1.077 177.907 176.870 -0.068 0.000 1.204 30 L CA 0.531 55.332 54.840 -0.065 0.000 0.843 30 L CB 0.201 42.226 42.059 -0.057 0.000 1.360 30 L HN 0.198 nan 8.230 nan 0.000 0.527 31 D N -1.433 118.944 120.400 -0.038 0.000 2.272 31 D HA 0.119 4.759 4.640 0.000 0.000 0.247 31 D C 0.252 176.557 176.300 0.009 0.000 0.990 31 D CA -0.475 53.513 54.000 -0.019 0.000 0.931 31 D CB 1.605 42.405 40.800 -0.001 0.000 1.195 31 D HN 0.378 nan 8.370 nan 0.000 0.477 32 E N 1.457 121.685 120.200 0.047 0.000 2.049 32 E HA -0.119 4.231 4.350 0.000 0.000 0.198 32 E C 2.106 178.789 176.600 0.138 0.000 1.007 32 E CA 1.935 58.425 56.400 0.150 0.000 0.809 32 E CB -0.831 28.973 29.700 0.173 0.000 0.749 32 E HN 0.768 nan 8.360 nan 0.000 0.450 33 G N -0.248 108.602 108.800 0.084 0.000 2.475 33 G HA2 -0.286 3.674 3.960 0.000 0.000 0.220 33 G HA3 -0.286 3.674 3.960 0.000 0.000 0.220 33 G C 1.531 176.466 174.900 0.058 0.000 1.125 33 G CA 1.620 46.759 45.100 0.065 0.000 0.755 33 G HN 0.345 nan 8.290 nan 0.000 0.565 34 T N 0.832 115.416 114.554 0.049 0.000 3.009 34 T HA 0.341 4.691 4.350 0.000 0.000 0.258 34 T C 2.772 177.502 174.700 0.050 0.000 1.063 34 T CA 0.875 62.997 62.100 0.037 0.000 1.139 34 T CB -0.073 68.805 68.868 0.017 0.000 0.890 34 T HN 0.335 nan 8.240 nan 0.000 0.471 35 A N 2.008 124.873 122.820 0.075 0.000 1.858 35 A HA 0.028 4.349 4.320 0.000 0.000 0.216 35 A C 2.255 179.936 177.584 0.163 0.000 1.190 35 A CA 1.246 53.353 52.037 0.116 0.000 0.617 35 A CB -1.029 18.053 19.000 0.137 0.000 0.827 35 A HN 0.435 nan 8.150 nan 0.000 0.443 36 L N -0.320 121.006 121.223 0.171 0.000 2.079 36 L HA -0.202 4.138 4.340 0.000 0.000 0.210 36 L C 2.867 179.769 176.870 0.052 0.000 1.081 36 L CA 1.535 56.427 54.840 0.086 0.000 0.752 36 L CB -0.505 41.588 42.059 0.057 0.000 0.896 36 L HN 0.326 nan 8.230 nan 0.000 0.433 37 S N -0.622 115.110 115.700 0.053 0.000 2.338 37 S HA -0.183 4.287 4.470 0.000 0.000 0.218 37 S C 2.118 176.736 174.600 0.030 0.000 1.032 37 S CA 1.195 59.416 58.200 0.036 0.000 0.999 37 S CB -0.241 62.979 63.200 0.034 0.000 0.905 37 S HN 0.300 nan 8.310 nan 0.000 0.439 38 R N 0.512 121.032 120.500 0.034 0.000 2.120 38 R HA 0.092 4.432 4.340 0.000 0.000 0.234 38 R C 1.987 178.304 176.300 0.027 0.000 1.123 38 R CA 0.745 56.861 56.100 0.026 0.000 0.975 38 R CB -0.277 30.035 30.300 0.021 0.000 0.866 38 R HN 0.324 nan 8.270 nan 0.000 0.446 39 L N -0.485 120.763 121.223 0.042 0.000 2.362 39 L HA 0.040 4.380 4.340 0.000 0.000 0.219 39 L C 0.746 177.627 176.870 0.019 0.000 1.134 39 L CA 0.814 55.677 54.840 0.039 0.000 0.807 39 L CB 0.096 42.193 42.059 0.063 0.000 0.927 39 L HN 0.514 nan 8.230 nan 0.000 0.447 40 G N 0.600 109.408 108.800 0.014 0.000 2.452 40 G HA2 -0.241 3.720 3.960 0.000 0.000 0.275 40 G HA3 -0.241 3.720 3.960 0.000 0.000 0.275 40 G C -0.141 174.755 174.900 -0.008 0.000 1.131 40 G CA -0.291 44.811 45.100 0.003 0.000 1.031 40 G HN 0.246 nan 8.290 nan 0.000 0.511 41 L N 0.068 121.286 121.223 -0.007 0.000 2.892 41 L HA 0.316 4.656 4.340 0.000 0.000 0.251 41 L C 1.852 178.711 176.870 -0.019 0.000 1.339 41 L CA -0.748 54.078 54.840 -0.023 0.000 0.900 41 L CB 0.298 42.336 42.059 -0.035 0.000 1.246 41 L HN 0.246 nan 8.230 nan 0.000 0.524 42 K N 1.011 121.399 120.400 -0.019 0.000 2.037 42 K HA -0.247 4.073 4.320 0.000 0.000 0.229 42 K C 0.975 177.564 176.600 -0.018 0.000 1.040 42 K CA 1.857 58.134 56.287 -0.017 0.000 0.981 42 K CB -0.293 32.190 32.500 -0.028 0.000 0.749 42 K HN 0.447 nan 8.250 nan 0.000 0.451 43 R N 0.999 121.460 120.500 -0.064 0.000 2.573 43 R HA 0.057 4.397 4.340 0.000 0.000 0.272 43 R C 1.108 177.351 176.300 -0.096 0.000 1.009 43 R CA -0.211 55.810 56.100 -0.132 0.000 1.059 43 R CB -0.042 30.090 30.300 -0.281 0.000 1.112 43 R HN 0.340 nan 8.270 nan 0.000 0.517 44 Y N -0.286 120.013 120.300 -0.002 0.000 2.315 44 Y HA -0.200 4.350 4.550 0.000 0.000 0.288 44 Y C 2.235 178.132 175.900 -0.005 0.000 1.154 44 Y CA 0.859 58.958 58.100 -0.001 0.000 1.229 44 Y CB -1.289 37.175 38.460 0.006 0.000 0.980 44 Y HN 0.659 nan 8.280 nan 0.000 0.540 45 C N -1.111 118.101 119.300 -0.148 0.000 2.435 45 C HA -0.076 4.384 4.460 0.000 0.000 0.279 45 C C 2.454 177.407 174.990 -0.060 0.000 1.321 45 C CA 0.162 59.139 59.018 -0.068 0.000 1.752 45 C CB -1.631 26.030 27.740 -0.133 0.000 1.959 45 C HN 0.716 nan 8.230 nan 0.000 0.500 46 C N 0.487 119.737 119.300 -0.084 0.000 2.475 46 C HA 0.074 4.535 4.460 0.000 0.000 0.279 46 C C 3.082 178.029 174.990 -0.073 0.000 1.322 46 C CA 0.669 59.635 59.018 -0.087 0.000 1.734 46 C CB -1.307 26.384 27.740 -0.083 0.000 2.005 46 C HN 0.617 nan 8.230 nan 0.000 0.495 47 R N 1.344 121.826 120.500 -0.030 0.000 2.096 47 R HA -0.135 4.205 4.340 0.000 0.000 0.235 47 R C 2.413 178.704 176.300 -0.014 0.000 1.127 47 R CA 1.479 57.570 56.100 -0.015 0.000 0.968 47 R CB -0.363 29.962 30.300 0.042 0.000 0.861 47 R HN 0.649 nan 8.270 nan 0.000 0.440 48 R N -0.070 120.440 120.500 0.016 0.000 2.189 48 R HA -0.069 4.271 4.340 0.000 0.000 0.223 48 R C 1.722 178.009 176.300 -0.022 0.000 1.092 48 R CA 1.249 57.365 56.100 0.026 0.000 0.989 48 R CB -0.164 30.177 30.300 0.068 0.000 0.876 48 R HN 0.074 nan 8.270 nan 0.000 0.457 49 M N 0.732 120.280 119.600 -0.087 0.000 2.160 49 M HA 0.052 4.532 4.480 0.000 0.000 0.264 49 M C 1.920 178.136 176.300 -0.141 0.000 1.073 49 M CA 1.207 56.403 55.300 -0.173 0.000 1.142 49 M CB -0.059 32.386 32.600 -0.259 0.000 1.358 49 M HN 0.159 nan 8.290 nan 0.000 0.422 50 I N -0.776 119.712 120.570 -0.137 0.000 2.339 50 I HA -0.148 4.022 4.170 0.000 0.000 0.245 50 I C 2.212 178.282 176.117 -0.078 0.000 1.096 50 I CA 0.869 62.077 61.300 -0.153 0.000 1.408 50 I CB -1.161 36.638 38.000 -0.335 0.000 1.092 50 I HN 0.272 nan 8.210 nan 0.000 0.423 51 L N 1.062 122.231 121.223 -0.090 0.000 1.973 51 L HA -0.156 4.184 4.340 0.000 0.000 0.208 51 L C 2.313 179.262 176.870 0.133 0.000 1.073 51 L CA 2.208 57.074 54.840 0.043 0.000 0.746 51 L CB -1.235 40.855 42.059 0.051 0.000 0.891 51 L HN 0.142 nan 8.230 nan 0.000 0.433 52 T N -0.461 114.147 114.554 0.090 0.000 3.025 52 T HA -0.181 4.169 4.350 0.000 0.000 0.270 52 T C 0.875 175.631 174.700 0.093 0.000 1.126 52 T CA 0.571 62.723 62.100 0.086 0.000 1.105 52 T CB -0.977 67.930 68.868 0.065 0.000 0.884 52 T HN 0.444 nan 8.240 nan 0.000 0.522 53 H N 1.397 120.473 119.070 0.011 0.000 2.803 53 H HA 0.285 4.841 4.556 0.000 0.000 0.330 53 H C -0.935 174.389 175.328 -0.006 0.000 1.057 53 H CA -0.023 55.983 56.048 -0.070 0.000 1.458 53 H CB 0.533 30.143 29.762 -0.253 0.000 1.470 53 H HN -0.038 nan 8.280 nan 0.000 0.560 54 V N 5.722 125.211 119.914 -0.708 0.000 2.347 54 V HA -0.007 4.113 4.120 0.000 0.000 0.280 54 V C 0.146 175.775 176.094 -0.774 0.000 1.021 54 V CA -0.751 61.275 62.300 -0.457 0.000 0.847 54 V CB 1.258 32.955 31.823 -0.209 0.000 0.990 54 V HN 0.741 nan 8.190 nan 0.000 0.444 55 D N 3.825 123.999 120.400 -0.377 0.000 2.631 55 D HA 0.302 4.942 4.640 0.000 0.000 0.227 55 D C 0.986 177.245 176.300 -0.069 0.000 1.146 55 D CA -0.087 53.807 54.000 -0.177 0.000 1.009 55 D CB 0.630 41.528 40.800 0.164 0.000 1.057 55 D HN 0.418 nan 8.370 nan 0.000 0.509 56 L N 2.085 123.217 121.223 -0.151 0.000 2.191 56 L HA -0.066 4.274 4.340 0.000 0.000 0.212 56 L C 2.291 179.103 176.870 -0.097 0.000 1.103 56 L CA 0.643 55.441 54.840 -0.068 0.000 0.769 56 L CB -0.404 41.590 42.059 -0.108 0.000 0.908 56 L HN 0.471 nan 8.230 nan 0.000 0.438 57 I N -0.125 120.297 120.570 -0.246 0.000 2.182 57 I HA -0.413 3.757 4.170 0.000 0.000 0.248 57 I C 2.400 178.551 176.117 0.057 0.000 1.073 57 I CA 1.614 62.806 61.300 -0.180 0.000 1.335 57 I CB -0.015 37.905 38.000 -0.132 0.000 1.031 57 I HN 0.378 nan 8.210 nan 0.000 0.420 58 E N 0.807 121.061 120.200 0.091 0.000 2.051 58 E HA -0.230 4.120 4.350 0.000 0.000 0.192 58 E C 2.109 178.801 176.600 0.152 0.000 0.991 58 E CA 1.137 57.608 56.400 0.119 0.000 0.799 58 E CB -0.489 29.278 29.700 0.112 0.000 0.748 58 E HN 0.559 nan 8.360 nan 0.000 0.449 59 K N 0.217 120.734 120.400 0.195 0.000 2.103 59 K HA -0.095 4.225 4.320 0.000 0.000 0.207 59 K C 2.165 178.968 176.600 0.338 0.000 1.048 59 K CA 0.773 57.190 56.287 0.218 0.000 0.930 59 K CB -0.370 32.280 32.500 0.250 0.000 0.716 59 K HN 0.102 nan 8.250 nan 0.000 0.444 60 F N 1.314 121.353 119.950 0.148 0.000 2.113 60 F HA -0.088 4.439 4.527 0.000 0.000 0.297 60 F C 2.325 178.267 175.800 0.235 0.000 1.103 60 F CA 0.843 58.975 58.000 0.221 0.000 1.248 60 F CB -0.868 38.204 39.000 0.120 0.000 0.999 60 F HN -0.118 nan 8.300 nan 0.000 0.475 61 L N -0.540 120.878 121.223 0.324 0.000 2.127 61 L HA -0.204 4.137 4.340 0.000 0.000 0.211 61 L C 2.440 179.386 176.870 0.127 0.000 1.089 61 L CA 1.117 56.075 54.840 0.197 0.000 0.757 61 L CB -0.601 41.538 42.059 0.132 0.000 0.899 61 L HN 0.011 nan 8.230 nan 0.000 0.434 62 R N -0.807 119.722 120.500 0.049 0.000 2.261 62 R HA -0.160 4.180 4.340 0.000 0.000 0.236 62 R C -0.008 176.187 176.300 -0.175 0.000 1.141 62 R CA 0.743 56.784 56.100 -0.098 0.000 1.001 62 R CB -0.152 30.038 30.300 -0.184 0.000 0.866 62 R HN 0.196 nan 8.270 nan 0.000 0.468 63 Y N 0.193 120.509 120.300 0.027 0.000 2.336 63 Y HA -0.032 4.518 4.550 0.000 0.000 0.331 63 Y C 1.416 177.325 175.900 0.014 0.000 1.211 63 Y CA -0.372 57.733 58.100 0.008 0.000 1.346 63 Y CB 0.433 38.884 38.460 -0.016 0.000 1.271 63 Y HN 0.020 nan 8.280 nan 0.000 0.538 64 N N 1.919 120.717 118.700 0.163 0.000 2.025 64 N HA -0.168 4.572 4.740 0.000 0.000 0.188 64 N C -1.477 174.079 175.510 0.078 0.000 1.058 64 N CA 1.204 54.309 53.050 0.093 0.000 0.905 64 N CB -1.272 37.258 38.487 0.072 0.000 1.060 64 N HN 0.587 nan 8.380 nan 0.000 0.577 65 P HA 0.000 nan 4.420 nan 0.000 0.000 65 P CA 0.000 63.130 63.100 0.051 0.000 0.000 65 P CB 0.000 31.721 31.700 0.036 0.000 0.000