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 2y0s_1_O DATA FIRST_RESID 1 DATA SEQUENCE MMIPIRCFTc GSLIADKWQP FITRVNAGEN PGKVLDDLGV KRYCcRRMLL DATA SEQUENCE SHIDIISEVI HYTR 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 0.000 176.294 176.300 -0.009 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.604 32.600 0.006 0.000 1.302 2 M N 0.206 119.791 119.600 -0.025 0.000 7.306 2 M HA -0.150 4.330 4.480 0.000 0.000 0.157 2 M C -0.607 175.523 176.300 -0.284 0.000 0.491 2 M CA 0.675 55.904 55.300 -0.118 0.000 1.310 2 M CB -1.217 31.320 32.600 -0.106 0.000 0.431 2 M HN 0.457 nan 8.290 nan 0.000 0.190 3 I N 1.724 121.954 120.570 -0.567 0.000 2.556 3 I HA 0.377 4.547 4.170 0.000 0.000 0.284 3 I C -1.614 174.260 176.117 -0.405 0.000 1.114 3 I CA -1.505 59.288 61.300 -0.845 0.000 1.418 3 I CB -0.319 37.259 38.000 -0.704 0.000 1.394 3 I HN 0.309 nan 8.210 nan 0.000 0.552 4 P HA 0.089 nan 4.420 nan 0.000 0.266 4 P C -0.036 177.188 177.300 -0.125 0.000 1.215 4 P CA -0.101 62.923 63.100 -0.127 0.000 0.763 4 P CB 0.637 32.339 31.700 0.003 0.000 0.806 5 I N 4.031 124.562 120.570 -0.065 0.000 2.683 5 I HA 0.050 4.220 4.170 0.000 0.000 0.286 5 I C 0.289 176.396 176.117 -0.016 0.000 1.175 5 I CA 0.013 61.288 61.300 -0.043 0.000 1.429 5 I CB -0.132 37.856 38.000 -0.021 0.000 1.371 5 I HN 0.500 nan 8.210 nan 0.000 0.569 6 R N 4.100 124.581 120.500 -0.031 0.000 1.156 6 R HA -0.153 4.187 4.340 0.000 0.000 0.422 6 R C -0.648 175.635 176.300 -0.027 0.000 1.346 6 R CA 0.325 56.416 56.100 -0.015 0.000 1.139 6 R CB -1.331 28.981 30.300 0.021 0.000 3.355 6 R HN 0.932 nan 8.270 nan 0.000 0.502 7 C N 5.372 124.631 119.300 -0.068 0.000 2.637 7 C HA 0.279 4.739 4.460 0.000 0.000 0.418 7 C C 2.048 177.067 174.990 0.049 0.000 1.319 7 C CA -0.582 58.356 59.018 -0.132 0.000 1.949 7 C CB -0.396 27.266 27.740 -0.130 0.000 2.639 7 C HN 0.597 nan 8.230 nan 0.000 0.594 8 F N 3.297 123.213 119.950 -0.057 0.000 2.161 8 F HA -0.045 4.482 4.527 -0.000 0.000 0.300 8 F C 2.466 178.237 175.800 -0.047 0.000 1.089 8 F CA 1.931 59.902 58.000 -0.048 0.000 1.282 8 F CB -1.659 37.316 39.000 -0.041 0.000 1.010 8 F HN 0.661 nan 8.300 nan 0.000 0.485 9 T N -0.071 114.556 114.554 0.121 0.000 2.755 9 T HA -0.114 4.236 4.350 0.000 0.000 0.251 9 T C 2.213 176.911 174.700 -0.004 0.000 1.044 9 T CA 1.714 63.834 62.100 0.035 0.000 1.154 9 T CB -0.806 68.047 68.868 -0.025 0.000 0.866 9 T HN 0.460 nan 8.240 nan 0.000 0.416 10 c N 0.665 119.243 118.600 -0.036 0.000 2.518 10 c HA 0.608 5.178 4.570 0.000 0.000 0.279 10 c C 2.436 176.513 174.090 -0.022 0.000 1.279 10 c CA 0.437 56.739 56.329 -0.045 0.000 1.703 10 c CB -1.073 41.393 42.510 -0.073 0.000 2.072 10 c HN 0.762 nan 8.230 nan 0.000 0.487 11 G N 0.518 109.309 108.800 -0.013 0.000 2.336 11 G HA2 -0.093 3.867 3.960 0.000 0.000 0.194 11 G HA3 -0.093 3.867 3.960 0.000 0.000 0.194 11 G C 0.258 175.151 174.900 -0.011 0.000 0.999 11 G CA 0.318 45.418 45.100 -0.001 0.000 0.669 11 G HN 1.195 nan 8.290 nan 0.000 0.482 12 S N 0.995 116.679 115.700 -0.026 0.000 2.579 12 S HA 0.626 5.096 4.470 0.000 0.000 0.275 12 S C 0.584 175.166 174.600 -0.031 0.000 1.345 12 S CA -0.394 57.790 58.200 -0.027 0.000 1.031 12 S CB 1.426 64.606 63.200 -0.033 0.000 0.892 12 S HN 0.683 nan 8.310 nan 0.000 0.529 13 L N 1.608 122.817 121.223 -0.023 0.000 2.483 13 L HA 0.153 4.493 4.340 0.000 0.000 0.276 13 L C 1.126 177.974 176.870 -0.036 0.000 1.213 13 L CA 0.349 55.175 54.840 -0.023 0.000 0.843 13 L CB 0.032 42.085 42.059 -0.009 0.000 1.107 13 L HN 0.716 nan 8.230 nan 0.000 0.487 14 I N 0.452 120.995 120.570 -0.045 0.000 4.866 14 I HA 0.095 4.265 4.170 0.000 0.000 0.325 14 I C 1.962 178.070 176.117 -0.015 0.000 1.240 14 I CA 0.819 62.085 61.300 -0.057 0.000 1.355 14 I CB -0.846 37.079 38.000 -0.126 0.000 1.395 14 I HN 0.695 nan 8.210 nan 0.000 0.479 15 A N 1.988 124.794 122.820 -0.024 0.000 1.908 15 A HA -0.242 4.078 4.320 0.000 0.000 0.218 15 A C 1.885 179.525 177.584 0.093 0.000 1.181 15 A CA 2.371 54.411 52.037 0.005 0.000 0.627 15 A CB -0.722 18.265 19.000 -0.022 0.000 0.818 15 A HN 0.572 nan 8.150 nan 0.000 0.445 16 D N -0.158 120.284 120.400 0.070 0.000 2.178 16 D HA -0.149 4.491 4.640 0.000 0.000 0.202 16 D C 1.198 177.566 176.300 0.113 0.000 0.974 16 D CA 1.374 55.425 54.000 0.085 0.000 0.841 16 D CB -0.396 40.435 40.800 0.050 0.000 0.953 16 D HN 0.476 nan 8.370 nan 0.000 0.478 17 K N -1.046 119.421 120.400 0.111 0.000 2.500 17 K HA 0.106 4.426 4.320 0.000 0.000 0.206 17 K C 0.736 177.446 176.600 0.184 0.000 1.034 17 K CA -0.474 55.878 56.287 0.109 0.000 1.179 17 K CB 0.024 32.559 32.500 0.058 0.000 0.884 17 K HN 0.147 nan 8.250 nan 0.000 0.493 18 W N 1.538 122.872 121.300 0.057 0.000 2.480 18 W HA -0.065 4.595 4.660 -0.000 0.000 0.299 18 W C 1.779 178.394 176.519 0.160 0.000 1.187 18 W CA 0.970 58.389 57.345 0.124 0.000 1.347 18 W CB 0.300 29.822 29.460 0.104 0.000 1.121 18 W HN 0.013 nan 8.180 nan 0.000 0.533 19 Q N 0.471 120.367 119.800 0.160 0.000 2.062 19 Q HA -0.213 4.127 4.340 0.000 0.000 0.209 19 Q C -0.047 175.854 176.000 -0.165 0.000 0.996 19 Q CA 2.571 58.339 55.803 -0.059 0.000 0.859 19 Q CB -2.385 26.400 28.738 0.079 0.000 0.920 19 Q HN 0.305 nan 8.270 nan 0.000 0.415 20 P HA -0.157 nan 4.420 nan 0.000 0.217 20 P C 1.463 178.720 177.300 -0.071 0.000 1.150 20 P CA 0.996 64.066 63.100 -0.050 0.000 0.832 20 P CB -0.356 31.352 31.700 0.013 0.000 0.787 21 F N 2.647 122.476 119.950 -0.203 0.000 2.075 21 F HA -0.175 4.352 4.527 0.000 0.000 0.297 21 F C 2.011 177.657 175.800 -0.257 0.000 1.113 21 F CA 1.520 59.407 58.000 -0.189 0.000 1.218 21 F CB -1.057 37.862 39.000 -0.136 0.000 0.984 21 F HN -0.234 nan 8.300 nan 0.000 0.472 22 I N -1.499 118.698 120.570 -0.622 0.000 2.614 22 I HA -0.099 4.071 4.170 0.000 0.000 0.258 22 I C 1.869 177.699 176.117 -0.478 0.000 1.189 22 I CA 1.745 62.635 61.300 -0.684 0.000 1.462 22 I CB -1.722 35.821 38.000 -0.762 0.000 1.092 22 I HN 0.037 nan 8.210 nan 0.000 0.442 23 T N 0.597 114.921 114.554 -0.383 0.000 2.857 23 T HA -0.005 4.345 4.350 0.000 0.000 0.266 23 T C 1.967 176.537 174.700 -0.216 0.000 1.048 23 T CA 1.376 63.326 62.100 -0.250 0.000 1.139 23 T CB -0.229 68.530 68.868 -0.182 0.000 0.874 23 T HN 0.408 nan 8.240 nan 0.000 0.455 24 R N 0.245 120.601 120.500 -0.241 0.000 2.210 24 R HA 0.144 4.484 4.340 0.000 0.000 0.203 24 R C 2.256 178.422 176.300 -0.223 0.000 1.010 24 R CA 0.342 56.329 56.100 -0.189 0.000 1.008 24 R CB -0.124 30.092 30.300 -0.140 0.000 0.923 24 R HN 0.237 nan 8.270 nan 0.000 0.469 25 V N 1.421 121.125 119.914 -0.349 0.000 2.407 25 V HA -0.155 3.965 4.120 0.000 0.000 0.245 25 V C 1.581 177.548 176.094 -0.212 0.000 1.041 25 V CA 1.387 63.500 62.300 -0.311 0.000 1.040 25 V CB -0.354 31.185 31.823 -0.474 0.000 0.671 25 V HN 0.293 nan 8.190 nan 0.000 0.455 26 N N 0.654 119.223 118.700 -0.219 0.000 2.381 26 N HA -0.071 4.669 4.740 0.000 0.000 0.182 26 N C 1.812 177.254 175.510 -0.113 0.000 1.025 26 N CA 1.407 54.368 53.050 -0.148 0.000 0.888 26 N CB -0.213 38.185 38.487 -0.147 0.000 0.965 26 N HN 0.507 nan 8.380 nan 0.000 0.438 27 A N -0.161 122.586 122.820 -0.121 0.000 1.855 27 A HA 0.221 4.541 4.320 0.000 0.000 0.215 27 A C 1.842 179.381 177.584 -0.076 0.000 1.191 27 A CA 2.206 54.190 52.037 -0.089 0.000 0.613 27 A CB -0.434 18.513 19.000 -0.088 0.000 0.829 27 A HN 0.376 nan 8.150 nan 0.000 0.442 28 G N -1.845 106.903 108.800 -0.086 0.000 3.511 28 G HA2 -0.043 3.917 3.960 0.000 0.000 0.218 28 G HA3 -0.043 3.917 3.960 0.000 0.000 0.218 28 G C 0.140 175.000 174.900 -0.066 0.000 1.001 28 G CA 0.290 45.349 45.100 -0.068 0.000 0.877 28 G HN 0.529 nan 8.290 nan 0.000 0.450 29 E N 1.313 121.472 120.200 -0.069 0.000 2.565 29 E HA 0.008 4.358 4.350 0.000 0.000 0.268 29 E C 0.060 176.627 176.600 -0.054 0.000 1.000 29 E CA -0.166 56.202 56.400 -0.054 0.000 0.964 29 E CB 0.229 29.896 29.700 -0.054 0.000 0.955 29 E HN 0.283 nan 8.360 nan 0.000 0.459 30 N N 4.363 123.047 118.700 -0.026 0.000 2.468 30 N HA -0.006 4.734 4.740 0.000 0.000 0.265 30 N C -1.728 173.788 175.510 0.010 0.000 1.199 30 N CA -1.252 51.793 53.050 -0.009 0.000 0.928 30 N CB 1.029 39.519 38.487 0.005 0.000 1.059 30 N HN 0.351 nan 8.380 nan 0.000 0.467 31 P HA -0.103 nan 4.420 nan 0.000 0.218 31 P C 1.180 178.582 177.300 0.170 0.000 1.148 31 P CA 1.017 64.194 63.100 0.127 0.000 0.822 31 P CB 0.077 31.892 31.700 0.192 0.000 0.784 32 G N 0.808 109.668 108.800 0.101 0.000 2.446 32 G HA2 -0.230 3.730 3.960 0.000 0.000 0.217 32 G HA3 -0.230 3.730 3.960 0.000 0.000 0.217 32 G C 1.691 176.633 174.900 0.069 0.000 1.168 32 G CA 0.645 45.793 45.100 0.080 0.000 0.771 32 G HN 0.288 nan 8.290 nan 0.000 0.551 33 K N -0.149 120.284 120.400 0.054 0.000 2.305 33 K HA 0.144 4.464 4.320 0.000 0.000 0.199 33 K C 2.510 179.141 176.600 0.052 0.000 1.047 33 K CA 0.230 56.542 56.287 0.042 0.000 0.976 33 K CB 0.136 32.650 32.500 0.024 0.000 0.765 33 K HN 0.217 nan 8.250 nan 0.000 0.474 34 V N 1.762 121.719 119.914 0.073 0.000 2.343 34 V HA -0.223 3.897 4.120 0.000 0.000 0.247 34 V C 2.069 178.239 176.094 0.127 0.000 1.051 34 V CA 1.551 63.906 62.300 0.090 0.000 1.036 34 V CB -0.351 31.530 31.823 0.097 0.000 0.654 34 V HN 0.256 nan 8.190 nan 0.000 0.451 35 L N -0.109 121.202 121.223 0.146 0.000 2.291 35 L HA -0.095 4.245 4.340 0.000 0.000 0.214 35 L C 2.082 178.983 176.870 0.052 0.000 1.120 35 L CA 1.040 55.937 54.840 0.094 0.000 0.799 35 L CB -0.563 41.530 42.059 0.057 0.000 0.925 35 L HN 0.352 nan 8.230 nan 0.000 0.446 36 D N -0.709 119.721 120.400 0.050 0.000 2.249 36 D HA -0.172 4.468 4.640 0.000 0.000 0.205 36 D C 1.712 178.029 176.300 0.029 0.000 0.962 36 D CA 0.827 54.847 54.000 0.033 0.000 0.860 36 D CB -0.073 40.745 40.800 0.030 0.000 0.955 36 D HN 0.314 nan 8.370 nan 0.000 0.505 37 D N 0.142 120.562 120.400 0.034 0.000 2.234 37 D HA -0.021 4.619 4.640 0.000 0.000 0.205 37 D C 0.774 177.091 176.300 0.028 0.000 0.962 37 D CA 0.119 54.135 54.000 0.026 0.000 0.855 37 D CB 0.544 41.358 40.800 0.024 0.000 0.951 37 D HN 0.140 nan 8.370 nan 0.000 0.500 38 L N -0.116 121.131 121.223 0.040 0.000 2.439 38 L HA 0.330 4.670 4.340 0.000 0.000 0.259 38 L C 1.346 178.230 176.870 0.022 0.000 1.129 38 L CA -0.443 54.419 54.840 0.037 0.000 0.803 38 L CB 1.301 43.395 42.059 0.059 0.000 1.161 38 L HN -0.104 nan 8.230 nan 0.000 0.462 39 G N 1.199 110.008 108.800 0.014 0.000 3.316 39 G HA2 0.308 4.268 3.960 0.000 0.000 0.255 39 G HA3 0.308 4.268 3.960 0.000 0.000 0.255 39 G C -0.443 174.454 174.900 -0.006 0.000 0.880 39 G CA -0.106 44.997 45.100 0.005 0.000 1.956 39 G HN 0.210 nan 8.290 nan 0.000 0.634 40 V N 2.244 122.154 119.914 -0.008 0.000 2.328 40 V HA 0.240 4.360 4.120 0.000 0.000 0.278 40 V C 0.546 176.631 176.094 -0.014 0.000 1.021 40 V CA -0.677 61.609 62.300 -0.023 0.000 0.838 40 V CB 1.344 33.144 31.823 -0.038 0.000 0.999 40 V HN 0.418 nan 8.190 nan 0.000 0.447 41 K N 4.087 124.472 120.400 -0.024 0.000 2.293 41 K HA 0.277 4.597 4.320 0.000 0.000 0.198 41 K C 0.753 177.344 176.600 -0.014 0.000 1.066 41 K CA 0.147 56.424 56.287 -0.018 0.000 1.070 41 K CB 0.102 32.585 32.500 -0.028 0.000 1.374 41 K HN 0.466 nan 8.250 nan 0.000 0.461 42 R N 0.591 121.064 120.500 -0.046 0.000 2.652 42 R HA 0.024 4.364 4.340 0.000 0.000 0.271 42 R C 1.723 177.991 176.300 -0.052 0.000 1.129 42 R CA 0.164 56.225 56.100 -0.065 0.000 1.200 42 R CB -0.109 30.081 30.300 -0.183 0.000 1.146 42 R HN 0.479 nan 8.270 nan 0.000 0.581 43 Y N -1.262 119.026 120.300 -0.020 0.000 2.516 43 Y HA -0.038 4.512 4.550 -0.000 0.000 0.291 43 Y C 1.894 177.775 175.900 -0.032 0.000 1.131 43 Y CA 0.093 58.178 58.100 -0.024 0.000 1.281 43 Y CB -0.946 37.506 38.460 -0.013 0.000 1.013 43 Y HN 0.614 nan 8.280 nan 0.000 0.554 44 C N -0.527 118.543 119.300 -0.384 0.000 2.462 44 C HA -0.142 4.318 4.460 0.000 0.000 0.278 44 C C 2.440 177.351 174.990 -0.131 0.000 1.253 44 C CA 0.590 59.471 59.018 -0.229 0.000 1.713 44 C CB -1.486 26.082 27.740 -0.286 0.000 2.049 44 C HN 0.680 nan 8.230 nan 0.000 0.477 45 c N 0.374 118.891 118.600 -0.139 0.000 2.448 45 c HA 0.055 4.625 4.570 0.000 0.000 0.280 45 c C 2.989 177.008 174.090 -0.118 0.000 1.398 45 c CA 0.875 57.129 56.329 -0.126 0.000 1.774 45 c CB -1.782 40.664 42.510 -0.106 0.000 1.888 45 c HN 0.702 nan 8.230 nan 0.000 0.519 46 R N 1.362 121.815 120.500 -0.078 0.000 2.093 46 R HA -0.055 4.285 4.340 0.000 0.000 0.224 46 R C 2.605 178.858 176.300 -0.080 0.000 1.101 46 R CA 0.707 56.762 56.100 -0.077 0.000 0.979 46 R CB -0.377 29.916 30.300 -0.013 0.000 0.877 46 R HN 0.520 nan 8.270 nan 0.000 0.441 47 R N 0.466 120.950 120.500 -0.026 0.000 2.117 47 R HA -0.170 4.170 4.340 0.000 0.000 0.243 47 R C 1.886 178.142 176.300 -0.073 0.000 1.143 47 R CA 1.642 57.733 56.100 -0.015 0.000 0.968 47 R CB -0.229 30.088 30.300 0.029 0.000 0.863 47 R HN 0.200 nan 8.270 nan 0.000 0.444 48 M N 0.733 120.247 119.600 -0.143 0.000 2.089 48 M HA -0.214 4.266 4.480 0.000 0.000 0.257 48 M C 2.343 178.550 176.300 -0.155 0.000 1.071 48 M CA 1.669 56.838 55.300 -0.217 0.000 1.096 48 M CB -0.768 31.652 32.600 -0.301 0.000 1.330 48 M HN 0.254 nan 8.290 nan 0.000 0.403 49 L N -1.084 120.030 121.223 -0.181 0.000 2.162 49 L HA -0.068 4.272 4.340 0.000 0.000 0.205 49 L C 2.181 178.999 176.870 -0.086 0.000 1.086 49 L CA 0.311 55.031 54.840 -0.200 0.000 0.778 49 L CB -0.442 41.259 42.059 -0.598 0.000 0.928 49 L HN 0.193 nan 8.230 nan 0.000 0.446 50 L N -0.274 120.894 121.223 -0.092 0.000 2.633 50 L HA -0.071 4.269 4.340 0.000 0.000 0.235 50 L C 1.691 178.641 176.870 0.133 0.000 1.163 50 L CA 0.795 55.693 54.840 0.096 0.000 0.859 50 L CB -0.270 41.829 42.059 0.067 0.000 0.973 50 L HN 0.361 nan 8.230 nan 0.000 0.451 51 S N -4.029 111.738 115.700 0.111 0.000 2.780 51 S HA 0.091 4.561 4.470 0.000 0.000 0.248 51 S C 0.312 175.012 174.600 0.166 0.000 1.036 51 S CA -0.596 57.672 58.200 0.112 0.000 1.061 51 S CB -0.120 63.117 63.200 0.062 0.000 1.037 51 S HN 0.283 nan 8.310 nan 0.000 0.584 52 H N 1.178 120.300 119.070 0.086 0.000 2.562 52 H HA 0.578 5.134 4.556 -0.000 0.000 0.352 52 H C 0.643 176.040 175.328 0.115 0.000 1.125 52 H CA -0.508 55.575 56.048 0.059 0.000 1.379 52 H CB 0.590 30.368 29.762 0.026 0.000 1.464 52 H HN 0.213 nan 8.280 nan 0.000 0.563 53 I N 0.940 121.294 120.570 -0.360 0.000 3.971 53 I HA 0.032 4.202 4.170 0.000 0.000 0.303 53 I C -0.065 175.792 176.117 -0.433 0.000 1.233 53 I CA 0.301 61.443 61.300 -0.263 0.000 1.346 53 I CB 0.379 38.330 38.000 -0.082 0.000 1.273 53 I HN 0.713 nan 8.210 nan 0.000 0.448 54 D N 1.368 121.314 120.400 -0.758 0.000 2.897 54 D HA -0.151 4.489 4.640 0.000 0.000 0.250 54 D C 0.805 177.010 176.300 -0.159 0.000 1.086 54 D CA 0.371 54.093 54.000 -0.463 0.000 0.799 54 D CB -0.705 39.866 40.800 -0.383 0.000 1.043 54 D HN 0.553 nan 8.370 nan 0.000 0.427 55 I N -1.529 118.982 120.570 -0.098 0.000 3.444 55 I HA 0.047 4.217 4.170 0.000 0.000 0.287 55 I C 2.160 178.256 176.117 -0.035 0.000 1.302 55 I CA -0.079 61.195 61.300 -0.043 0.000 1.368 55 I CB -0.282 37.705 38.000 -0.022 0.000 1.048 55 I HN 0.365 nan 8.210 nan 0.000 0.487 56 I N 1.943 122.486 120.570 -0.045 0.000 2.286 56 I HA -0.248 3.922 4.170 0.000 0.000 0.248 56 I C 2.246 178.328 176.117 -0.057 0.000 1.115 56 I CA 1.658 62.934 61.300 -0.041 0.000 1.392 56 I CB 0.146 38.123 38.000 -0.037 0.000 1.065 56 I HN 0.420 nan 8.210 nan 0.000 0.418 57 S N -0.726 114.946 115.700 -0.046 0.000 2.720 57 S HA 0.058 4.528 4.470 0.000 0.000 0.222 57 S C 1.163 175.699 174.600 -0.107 0.000 0.958 57 S CA 0.116 58.281 58.200 -0.058 0.000 0.943 57 S CB -0.218 62.991 63.200 0.015 0.000 0.779 57 S HN 0.581 nan 8.310 nan 0.000 0.526 58 E N -0.077 120.064 120.200 -0.098 0.000 2.539 58 E HA 0.178 4.528 4.350 0.000 0.000 0.215 58 E C 0.766 177.341 176.600 -0.041 0.000 0.965 58 E CA 0.068 56.439 56.400 -0.048 0.000 1.019 58 E CB 0.793 30.538 29.700 0.075 0.000 1.059 58 E HN 0.394 nan 8.360 nan 0.000 0.496 59 V N 0.506 120.373 119.914 -0.078 0.000 3.263 59 V HA -0.037 4.083 4.120 0.000 0.000 0.248 59 V C 1.928 178.046 176.094 0.040 0.000 1.145 59 V CA 0.237 62.574 62.300 0.062 0.000 1.107 59 V CB 0.213 32.038 31.823 0.005 0.000 0.797 59 V HN 0.191 nan 8.190 nan 0.000 0.467 60 I N 1.995 122.456 120.570 -0.181 0.000 2.248 60 I HA -0.234 3.936 4.170 0.000 0.000 0.248 60 I C 1.570 177.619 176.117 -0.113 0.000 1.107 60 I CA 1.719 62.937 61.300 -0.137 0.000 1.373 60 I CB -0.344 37.572 38.000 -0.140 0.000 1.055 60 I HN 0.690 nan 8.210 nan 0.000 0.418 61 H N -2.144 116.908 119.070 -0.030 0.000 2.680 61 H HA 0.392 4.948 4.556 0.000 0.000 0.224 61 H C -0.345 174.604 175.328 -0.632 0.000 1.866 61 H CA -0.298 55.592 56.048 -0.264 0.000 1.302 61 H CB -0.740 28.830 29.762 -0.321 0.000 1.709 61 H HN 0.343 nan 8.280 nan 0.000 0.537 62 Y N -0.618 119.733 120.300 0.085 0.000 2.657 62 Y HA 0.019 4.569 4.550 0.000 0.000 0.268 62 Y C 1.537 177.459 175.900 0.037 0.000 1.159 62 Y CA 0.593 58.732 58.100 0.065 0.000 1.093 62 Y CB 0.403 38.895 38.460 0.053 0.000 1.360 62 Y HN 0.532 nan 8.280 nan 0.000 0.522 63 T N 0.289 114.943 114.554 0.166 0.000 13.871 63 T HA -0.370 3.980 4.350 0.000 0.000 0.419 63 T C 0.374 175.123 174.700 0.081 0.000 1.441 63 T CA 1.760 63.916 62.100 0.093 0.000 2.341 63 T CB -0.813 68.092 68.868 0.062 0.000 2.775 63 T HN 0.365 nan 8.240 nan 0.000 0.410 64 R N 0.000 120.543 120.500 0.072 0.000 2.786 64 R HA 0.000 4.340 4.340 0.000 0.000 0.208 64 R CA 0.000 56.132 56.100 0.053 0.000 0.921 64 R CB 0.000 30.321 30.300 0.035 0.000 0.687 64 R HN 0.000 nan 8.270 nan 0.000 0.535