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 2xte_1_I DATA FIRST_RESID 2 DATA SEQUENCE SITSDEVNFL VYRYLQESGF SHSAFTFGIE SHISQSNING TLVPPAALIS DATA SEQUENCE ILQKGLQYVE AEISIN 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.605 174.600 0.008 0.000 1.055 2 S CA 0.000 58.200 58.200 0.001 0.000 1.107 2 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 3 I N 3.488 124.066 120.570 0.014 0.000 2.478 3 I HA 0.832 5.006 4.170 0.006 0.000 0.287 3 I C -0.026 176.108 176.117 0.029 0.000 1.042 3 I CA 0.364 61.676 61.300 0.019 0.000 1.067 3 I CB 1.016 39.027 38.000 0.019 0.000 1.233 3 I HN 0.726 nan 8.210 nan 0.000 0.431 4 T N 2.789 117.363 114.554 0.034 0.000 2.928 4 T HA 0.384 4.737 4.350 0.006 0.000 0.284 4 T C 1.339 176.073 174.700 0.057 0.000 1.008 4 T CA 0.444 62.568 62.100 0.040 0.000 1.057 4 T CB 1.489 70.378 68.868 0.035 0.000 1.018 4 T HN 0.982 nan 8.240 nan 0.000 0.493 5 S N 1.926 117.659 115.700 0.055 0.000 2.427 5 S HA -0.320 4.154 4.470 0.006 0.000 0.261 5 S C 1.476 176.132 174.600 0.092 0.000 1.091 5 S CA 2.679 60.919 58.200 0.067 0.000 1.251 5 S CB -1.218 62.013 63.200 0.053 0.000 1.160 5 S HN 0.940 nan 8.310 nan 0.000 0.436 6 D N 0.575 121.027 120.400 0.087 0.000 2.220 6 D HA -0.129 4.514 4.640 0.006 0.000 0.198 6 D C 2.029 178.433 176.300 0.173 0.000 1.001 6 D CA 1.774 55.841 54.000 0.112 0.000 0.875 6 D CB -0.229 40.630 40.800 0.099 0.000 0.921 6 D HN 0.664 nan 8.370 nan 0.000 0.454 7 E N -0.289 120.002 120.200 0.152 0.000 2.042 7 E HA -0.042 4.311 4.350 0.006 0.000 0.189 7 E C 2.129 178.849 176.600 0.200 0.000 0.974 7 E CA 0.299 56.803 56.400 0.173 0.000 0.806 7 E CB -0.131 29.624 29.700 0.092 0.000 0.769 7 E HN 0.065 nan 8.360 nan 0.000 0.451 8 V N 1.987 121.989 119.914 0.147 0.000 2.660 8 V HA -0.289 3.834 4.120 0.006 0.000 0.257 8 V C 1.292 177.504 176.094 0.197 0.000 1.088 8 V CA 1.948 64.329 62.300 0.136 0.000 1.106 8 V CB -0.436 31.442 31.823 0.092 0.000 0.686 8 V HN 0.217 nan 8.190 nan 0.000 0.481 9 N N 0.224 119.085 118.700 0.268 0.000 2.022 9 N HA -0.153 4.590 4.740 0.006 0.000 0.194 9 N C 1.596 177.392 175.510 0.477 0.000 1.057 9 N CA 2.279 55.584 53.050 0.426 0.000 0.849 9 N CB -0.764 37.939 38.487 0.360 0.000 1.044 9 N HN 0.608 nan 8.380 nan 0.000 0.424 10 F N 0.832 120.952 119.950 0.284 0.000 2.043 10 F HA -0.277 4.253 4.527 0.005 0.000 0.297 10 F C 2.046 177.982 175.800 0.226 0.000 1.118 10 F CA 0.910 59.084 58.000 0.291 0.000 1.202 10 F CB -0.301 38.814 39.000 0.193 0.000 0.965 10 F HN 0.002 nan 8.300 nan 0.000 0.482 11 L N -0.029 121.483 121.223 0.482 0.000 2.085 11 L HA -0.297 4.047 4.340 0.006 0.000 0.218 11 L C 2.120 179.131 176.870 0.235 0.000 1.080 11 L CA 1.527 56.531 54.840 0.272 0.000 0.776 11 L CB -0.957 41.189 42.059 0.145 0.000 0.891 11 L HN 0.105 nan 8.230 nan 0.000 0.437 12 V N -2.271 117.762 119.914 0.199 0.000 2.331 12 V HA -0.263 3.860 4.120 0.006 0.000 0.242 12 V C 2.105 178.266 176.094 0.111 0.000 1.034 12 V CA 1.350 63.704 62.300 0.090 0.000 1.027 12 V CB -0.882 30.873 31.823 -0.113 0.000 0.667 12 V HN 0.479 nan 8.190 nan 0.000 0.457 13 Y N 1.821 122.139 120.300 0.029 0.000 2.181 13 Y HA -0.285 4.268 4.550 0.005 0.000 0.284 13 Y C 2.641 178.598 175.900 0.095 0.000 1.179 13 Y CA 1.657 59.811 58.100 0.090 0.000 1.179 13 Y CB -0.390 38.171 38.460 0.168 0.000 0.973 13 Y HN 0.065 nan 8.280 nan 0.000 0.519 14 R N -0.482 120.019 120.500 0.000 0.000 2.096 14 R HA -0.258 4.085 4.340 0.006 0.000 0.229 14 R C 2.151 178.436 176.300 -0.025 0.000 1.134 14 R CA 1.970 58.044 56.100 -0.043 0.000 0.917 14 R CB -1.933 28.481 30.300 0.190 0.000 0.832 14 R HN 0.550 nan 8.270 nan 0.000 0.430 15 Y N 1.929 122.220 120.300 -0.015 0.000 2.133 15 Y HA -0.298 4.254 4.550 0.004 0.000 0.279 15 Y C 2.187 178.094 175.900 0.011 0.000 1.209 15 Y CA 1.913 60.011 58.100 -0.003 0.000 1.152 15 Y CB -0.542 37.928 38.460 0.017 0.000 0.961 15 Y HN 0.025 nan 8.280 nan 0.000 0.512 16 L N -0.567 120.613 121.223 -0.072 0.000 2.023 16 L HA -0.220 4.123 4.340 0.006 0.000 0.205 16 L C 2.637 179.435 176.870 -0.119 0.000 1.073 16 L CA 1.622 56.448 54.840 -0.023 0.000 0.745 16 L CB -0.896 41.238 42.059 0.125 0.000 0.900 16 L HN 0.162 nan 8.230 nan 0.000 0.435 17 Q N 0.222 119.911 119.800 -0.185 0.000 2.029 17 Q HA -0.293 4.050 4.340 0.006 0.000 0.209 17 Q C 2.244 178.123 176.000 -0.202 0.000 0.999 17 Q CA 2.279 57.962 55.803 -0.201 0.000 0.857 17 Q CB -0.131 28.422 28.738 -0.309 0.000 0.926 17 Q HN 0.487 nan 8.270 nan 0.000 0.415 18 E N -0.345 119.725 120.200 -0.217 0.000 2.051 18 E HA -0.125 4.228 4.350 0.006 0.000 0.192 18 E C 1.964 178.384 176.600 -0.300 0.000 0.991 18 E CA 1.316 57.594 56.400 -0.203 0.000 0.799 18 E CB 0.050 29.671 29.700 -0.132 0.000 0.748 18 E HN 0.136 nan 8.360 nan 0.000 0.449 19 S N -0.893 114.512 115.700 -0.491 0.000 2.555 19 S HA 0.036 4.509 4.470 0.006 0.000 0.230 19 S C 1.333 175.500 174.600 -0.723 0.000 0.978 19 S CA 0.668 58.466 58.200 -0.671 0.000 0.934 19 S CB 0.358 62.913 63.200 -1.076 0.000 0.766 19 S HN 0.545 nan 8.310 nan 0.000 0.533 20 G N 0.815 109.306 108.800 -0.515 0.000 2.159 20 G HA2 -0.224 3.739 3.960 0.006 0.000 0.227 20 G HA3 -0.224 3.739 3.960 0.006 0.000 0.227 20 G C 0.061 174.780 174.900 -0.303 0.000 0.986 20 G CA -0.437 44.436 45.100 -0.379 0.000 0.651 20 G HN 0.448 nan 8.290 nan 0.000 0.523 21 F N 2.277 122.137 119.950 -0.150 0.000 2.727 21 F HA 0.417 4.946 4.527 0.003 0.000 0.349 21 F C 1.905 177.662 175.800 -0.072 0.000 1.172 21 F CA 0.097 58.037 58.000 -0.100 0.000 1.355 21 F CB -0.161 38.790 39.000 -0.083 0.000 1.546 21 F HN 0.159 nan 8.300 nan 0.000 0.596 22 S N 0.219 115.919 115.700 -0.001 0.000 2.378 22 S HA -0.279 4.194 4.470 0.006 0.000 0.229 22 S C 2.284 176.924 174.600 0.067 0.000 1.052 22 S CA 1.870 60.041 58.200 -0.048 0.000 1.084 22 S CB -0.192 62.886 63.200 -0.203 0.000 0.950 22 S HN 0.531 nan 8.310 nan 0.000 0.440 23 H N 0.902 120.065 119.070 0.155 0.000 2.267 23 H HA -0.007 4.551 4.556 0.005 0.000 0.297 23 H C 2.682 178.148 175.328 0.230 0.000 1.080 23 H CA 1.760 57.913 56.048 0.175 0.000 1.278 23 H CB -1.238 28.592 29.762 0.113 0.000 1.365 23 H HN 0.389 nan 8.280 nan 0.000 0.489 24 S N 0.877 116.761 115.700 0.307 0.000 2.402 24 S HA -0.163 4.311 4.470 0.006 0.000 0.233 24 S C 2.413 177.187 174.600 0.290 0.000 1.030 24 S CA 0.913 59.248 58.200 0.225 0.000 1.003 24 S CB -0.361 62.892 63.200 0.089 0.000 0.813 24 S HN 0.581 nan 8.310 nan 0.000 0.477 25 A N 1.438 124.449 122.820 0.319 0.000 1.858 25 A HA -0.055 4.268 4.320 0.006 0.000 0.216 25 A C 1.864 179.719 177.584 0.453 0.000 1.190 25 A CA 1.468 53.758 52.037 0.422 0.000 0.617 25 A CB -1.004 18.179 19.000 0.305 0.000 0.827 25 A HN 0.461 nan 8.150 nan 0.000 0.443 26 F N 1.529 121.619 119.950 0.234 0.000 2.043 26 F HA -0.218 4.312 4.527 0.005 0.000 0.297 26 F C 2.557 178.407 175.800 0.084 0.000 1.121 26 F CA 2.555 60.645 58.000 0.150 0.000 1.199 26 F CB -0.871 38.211 39.000 0.137 0.000 0.968 26 F HN 0.236 nan 8.300 nan 0.000 0.478 27 T N 0.563 115.196 114.554 0.131 0.000 2.652 27 T HA -0.267 4.086 4.350 0.006 0.000 0.267 27 T C 1.752 176.401 174.700 -0.085 0.000 1.039 27 T CA 1.757 63.848 62.100 -0.016 0.000 1.153 27 T CB -0.991 67.952 68.868 0.125 0.000 0.863 27 T HN 0.365 nan 8.240 nan 0.000 0.428 28 F N 1.999 121.902 119.950 -0.078 0.000 2.269 28 F HA 0.045 4.576 4.527 0.007 0.000 0.301 28 F C 2.300 177.932 175.800 -0.280 0.000 1.082 28 F CA 0.958 58.891 58.000 -0.112 0.000 1.360 28 F CB -0.705 38.303 39.000 0.013 0.000 1.041 28 F HN 0.174 nan 8.300 nan 0.000 0.512 29 G N 0.173 108.770 108.800 -0.338 0.000 2.440 29 G HA2 -0.249 3.714 3.960 0.006 0.000 0.218 29 G HA3 -0.249 3.714 3.960 0.006 0.000 0.218 29 G C 1.749 176.268 174.900 -0.634 0.000 1.154 29 G CA 1.553 46.224 45.100 -0.714 0.000 0.767 29 G HN 0.304 nan 8.290 nan 0.000 0.552 30 I N 0.236 120.464 120.570 -0.570 0.000 2.270 30 I HA 0.044 4.218 4.170 0.006 0.000 0.239 30 I C 2.497 178.241 176.117 -0.623 0.000 1.080 30 I CA 1.249 62.235 61.300 -0.523 0.000 1.383 30 I CB -1.093 36.621 38.000 -0.478 0.000 1.097 30 I HN 0.445 nan 8.210 nan 0.000 0.420 31 E N 1.019 120.882 120.200 -0.561 0.000 2.209 31 E HA -0.238 4.116 4.350 0.006 0.000 0.196 31 E C 2.105 178.283 176.600 -0.703 0.000 0.993 31 E CA 1.618 57.683 56.400 -0.559 0.000 0.819 31 E CB -0.086 29.404 29.700 -0.350 0.000 0.745 31 E HN 0.739 nan 8.360 nan 0.000 0.477 32 S N -0.926 114.269 115.700 -0.841 0.000 2.558 32 S HA -0.055 4.418 4.470 0.006 0.000 0.217 32 S C 0.168 174.514 174.600 -0.423 0.000 0.975 32 S CA -0.109 57.633 58.200 -0.763 0.000 0.912 32 S CB 0.008 62.494 63.200 -1.191 0.000 0.776 32 S HN 0.318 nan 8.310 nan 0.000 0.526 33 H N 0.009 118.874 119.070 -0.341 0.000 2.592 33 H HA -0.122 4.437 4.556 0.006 0.000 0.323 33 H C 1.160 176.347 175.328 -0.235 0.000 1.117 33 H CA 0.695 56.598 56.048 -0.242 0.000 1.120 33 H CB -2.218 27.446 29.762 -0.165 0.000 1.561 33 H HN 0.428 nan 8.280 nan 0.000 0.409 34 I N 0.638 121.049 120.570 -0.264 0.000 2.286 34 I HA -0.190 3.983 4.170 0.006 0.000 0.245 34 I C 2.282 178.299 176.117 -0.168 0.000 1.104 34 I CA 1.775 62.898 61.300 -0.294 0.000 1.397 34 I CB -0.386 37.261 38.000 -0.588 0.000 1.072 34 I HN 0.704 nan 8.210 nan 0.000 0.417 35 S N -1.228 114.390 115.700 -0.137 0.000 2.561 35 S HA -0.114 4.360 4.470 0.006 0.000 0.225 35 S C 1.641 176.228 174.600 -0.021 0.000 0.977 35 S CA 0.742 58.905 58.200 -0.061 0.000 0.926 35 S CB -0.254 62.913 63.200 -0.056 0.000 0.769 35 S HN 0.715 nan 8.310 nan 0.000 0.533 36 Q N 1.045 120.832 119.800 -0.021 0.000 2.391 36 Q HA 0.331 4.675 4.340 0.006 0.000 0.211 36 Q C 0.461 176.467 176.000 0.010 0.000 0.908 36 Q CA 0.012 55.809 55.803 -0.010 0.000 0.920 36 Q CB 0.326 29.044 28.738 -0.033 0.000 1.056 36 Q HN 0.428 nan 8.270 nan 0.000 0.523 37 S N 1.357 117.067 115.700 0.016 0.000 2.506 37 S HA 0.019 4.493 4.470 0.006 0.000 0.291 37 S C -0.123 174.541 174.600 0.107 0.000 1.230 37 S CA -0.240 57.995 58.200 0.058 0.000 1.107 37 S CB -0.269 62.967 63.200 0.059 0.000 0.942 37 S HN 0.226 nan 8.310 nan 0.000 0.502 38 N N 4.395 123.148 118.700 0.088 0.000 2.895 38 N HA 0.228 4.972 4.740 0.006 0.000 0.277 38 N C -0.954 174.618 175.510 0.104 0.000 1.185 38 N CA 0.026 53.127 53.050 0.086 0.000 1.106 38 N CB -0.137 38.381 38.487 0.051 0.000 1.422 38 N HN 0.298 nan 8.380 nan 0.000 0.521 39 I N 0.302 120.971 120.570 0.165 0.000 2.785 39 I HA 0.376 4.549 4.170 0.006 0.000 0.302 39 I C 0.093 176.271 176.117 0.102 0.000 1.069 39 I CA -1.420 59.946 61.300 0.109 0.000 1.045 39 I CB 1.794 39.847 38.000 0.089 0.000 1.236 39 I HN 0.323 nan 8.210 nan 0.000 0.429 40 N N 1.999 120.693 118.700 -0.009 0.000 2.437 40 N HA 0.254 4.998 4.740 0.006 0.000 0.243 40 N C 1.094 176.553 175.510 -0.086 0.000 1.041 40 N CA 0.346 53.396 53.050 0.000 0.000 0.940 40 N CB 1.776 40.261 38.487 -0.005 0.000 1.133 40 N HN 0.982 nan 8.380 nan 0.000 0.506 41 G N 1.506 110.331 108.800 0.042 0.000 2.448 41 G HA2 -0.199 3.765 3.960 0.006 0.000 0.218 41 G HA3 -0.199 3.765 3.960 0.006 0.000 0.218 41 G C 1.255 176.180 174.900 0.042 0.000 1.135 41 G CA 1.084 46.219 45.100 0.057 0.000 0.784 41 G HN 0.649 nan 8.290 nan 0.000 0.543 42 T N -0.948 113.635 114.554 0.049 0.000 3.160 42 T HA 0.226 4.580 4.350 0.006 0.000 0.257 42 T C 1.186 175.880 174.700 -0.009 0.000 1.147 42 T CA 0.288 62.404 62.100 0.028 0.000 1.064 42 T CB -0.103 68.786 68.868 0.035 0.000 0.949 42 T HN 0.156 nan 8.240 nan 0.000 0.526 43 L N 0.992 122.189 121.223 -0.042 0.000 3.059 43 L HA 0.626 4.969 4.340 0.006 0.000 0.298 43 L C -0.686 176.123 176.870 -0.101 0.000 1.304 43 L CA -0.578 54.229 54.840 -0.056 0.000 0.855 43 L CB 1.325 43.359 42.059 -0.041 0.000 1.266 43 L HN 0.042 nan 8.230 nan 0.000 0.572 44 V N 0.287 120.130 119.914 -0.118 0.000 2.777 44 V HA 0.536 4.659 4.120 0.006 0.000 0.306 44 V C -2.151 173.898 176.094 -0.074 0.000 1.112 44 V CA -1.333 60.886 62.300 -0.134 0.000 0.917 44 V CB 3.162 34.824 31.823 -0.268 0.000 1.018 44 V HN 0.104 nan 8.190 nan 0.000 0.426 45 P HA 0.264 nan 4.420 nan 0.000 0.271 45 P C -2.722 174.576 177.300 -0.003 0.000 1.233 45 P CA -0.607 62.481 63.100 -0.021 0.000 0.795 45 P CB -0.248 31.441 31.700 -0.018 0.000 0.936 46 P HA 0.184 nan 4.420 nan 0.000 0.274 46 P C -0.428 176.885 177.300 0.021 0.000 1.231 46 P CA 0.091 63.198 63.100 0.010 0.000 0.790 46 P CB 0.128 31.829 31.700 0.001 0.000 0.951 47 A N 1.674 124.517 122.820 0.039 0.000 2.665 47 A HA -0.190 4.134 4.320 0.006 0.000 0.301 47 A C 1.634 179.253 177.584 0.057 0.000 1.509 47 A CA 1.076 53.154 52.037 0.068 0.000 0.789 47 A CB -2.050 16.982 19.000 0.053 0.000 1.024 47 A HN 0.618 nan 8.150 nan 0.000 0.460 48 A N -1.130 121.722 122.820 0.053 0.000 1.968 48 A HA 0.171 4.494 4.320 0.006 0.000 0.217 48 A C 1.908 179.507 177.584 0.026 0.000 1.169 48 A CA 1.761 53.815 52.037 0.028 0.000 0.638 48 A CB -0.240 18.770 19.000 0.017 0.000 0.812 48 A HN 1.600 nan 8.150 nan 0.000 0.446 49 L N 0.279 121.530 121.223 0.047 0.000 2.005 49 L HA -0.123 4.220 4.340 0.006 0.000 0.207 49 L C 2.497 179.339 176.870 -0.047 0.000 1.072 49 L CA 2.094 56.932 54.840 -0.003 0.000 0.744 49 L CB -0.519 41.528 42.059 -0.020 0.000 0.895 49 L HN 0.290 nan 8.230 nan 0.000 0.433 50 I N -0.352 120.199 120.570 -0.032 0.000 2.248 50 I HA -0.268 3.905 4.170 0.006 0.000 0.248 50 I C 2.667 178.771 176.117 -0.021 0.000 1.107 50 I CA 1.379 62.654 61.300 -0.042 0.000 1.373 50 I CB -2.269 35.752 38.000 0.036 0.000 1.055 50 I HN 0.633 nan 8.210 nan 0.000 0.418 51 S N 0.922 116.619 115.700 -0.005 0.000 2.325 51 S HA -0.151 4.322 4.470 0.006 0.000 0.213 51 S C 2.164 176.755 174.600 -0.015 0.000 1.031 51 S CA 1.262 59.458 58.200 -0.006 0.000 0.984 51 S CB -1.110 62.088 63.200 -0.002 0.000 0.939 51 S HN 0.448 nan 8.310 nan 0.000 0.438 52 I N 1.966 122.526 120.570 -0.017 0.000 2.229 52 I HA -0.166 4.008 4.170 0.006 0.000 0.250 52 I C 2.457 178.562 176.117 -0.020 0.000 1.096 52 I CA 0.922 62.209 61.300 -0.022 0.000 1.358 52 I CB -1.782 36.206 38.000 -0.021 0.000 1.047 52 I HN 0.241 nan 8.210 nan 0.000 0.422 53 L N -0.204 121.003 121.223 -0.025 0.000 1.961 53 L HA -0.224 4.119 4.340 0.006 0.000 0.210 53 L C 2.651 179.515 176.870 -0.009 0.000 1.072 53 L CA 2.345 57.171 54.840 -0.023 0.000 0.749 53 L CB -1.272 40.758 42.059 -0.049 0.000 0.889 53 L HN 0.325 nan 8.230 nan 0.000 0.432 54 Q N -0.176 119.618 119.800 -0.011 0.000 2.207 54 Q HA -0.304 4.039 4.340 0.006 0.000 0.215 54 Q C 2.093 178.099 176.000 0.010 0.000 1.006 54 Q CA 2.276 58.079 55.803 -0.001 0.000 0.903 54 Q CB -0.096 28.642 28.738 -0.001 0.000 0.947 54 Q HN 0.405 nan 8.270 nan 0.000 0.414 55 K N -1.656 118.748 120.400 0.006 0.000 2.076 55 K HA 0.024 4.348 4.320 0.006 0.000 0.204 55 K C 2.086 178.714 176.600 0.045 0.000 1.051 55 K CA 0.857 57.151 56.287 0.012 0.000 0.949 55 K CB -0.376 32.114 32.500 -0.018 0.000 0.726 55 K HN 0.392 nan 8.250 nan 0.000 0.443 56 G N 1.523 110.348 108.800 0.042 0.000 2.450 56 G HA2 -0.236 3.727 3.960 0.006 0.000 0.220 56 G HA3 -0.236 3.727 3.960 0.006 0.000 0.220 56 G C 1.413 176.382 174.900 0.114 0.000 1.130 56 G CA 0.704 45.862 45.100 0.098 0.000 0.760 56 G HN 0.028 nan 8.290 nan 0.000 0.557 57 L N 0.172 121.433 121.223 0.064 0.000 1.994 57 L HA -0.103 4.240 4.340 0.006 0.000 0.208 57 L C 3.119 180.025 176.870 0.060 0.000 1.071 57 L CA 1.757 56.625 54.840 0.047 0.000 0.745 57 L CB -0.642 41.433 42.059 0.025 0.000 0.892 57 L HN 0.267 nan 8.230 nan 0.000 0.431 58 Q N -2.089 117.753 119.800 0.070 0.000 2.124 58 Q HA -0.256 4.087 4.340 0.006 0.000 0.202 58 Q C 2.179 178.256 176.000 0.128 0.000 0.977 58 Q CA 1.529 57.377 55.803 0.075 0.000 0.850 58 Q CB -0.344 28.430 28.738 0.061 0.000 0.901 58 Q HN 0.441 nan 8.270 nan 0.000 0.429 59 Y N 0.993 121.290 120.300 -0.005 0.000 2.224 59 Y HA -0.225 4.328 4.550 0.005 0.000 0.289 59 Y C 2.014 177.912 175.900 -0.004 0.000 1.146 59 Y CA 0.795 58.893 58.100 -0.004 0.000 1.182 59 Y CB -0.274 38.184 38.460 -0.004 0.000 0.983 59 Y HN -0.144 nan 8.280 nan 0.000 0.524 60 V N 0.154 120.077 119.914 0.016 0.000 2.244 60 V HA -0.288 3.835 4.120 0.006 0.000 0.244 60 V C 2.191 178.254 176.094 -0.053 0.000 1.042 60 V CA 2.197 64.457 62.300 -0.067 0.000 1.006 60 V CB -0.737 31.075 31.823 -0.018 0.000 0.641 60 V HN 0.306 nan 8.190 nan 0.000 0.446 61 E N 0.497 120.692 120.200 -0.008 0.000 2.086 61 E HA -0.282 4.072 4.350 0.006 0.000 0.200 61 E C 2.252 178.845 176.600 -0.011 0.000 1.012 61 E CA 1.612 58.009 56.400 -0.004 0.000 0.812 61 E CB -0.371 29.337 29.700 0.013 0.000 0.743 61 E HN 0.608 nan 8.360 nan 0.000 0.453 62 A N 0.962 123.781 122.820 -0.003 0.000 1.968 62 A HA -0.179 4.145 4.320 0.006 0.000 0.217 62 A C 1.849 179.406 177.584 -0.045 0.000 1.169 62 A CA 1.126 53.161 52.037 -0.003 0.000 0.638 62 A CB -0.233 18.794 19.000 0.045 0.000 0.812 62 A HN 0.147 nan 8.150 nan 0.000 0.446 63 E N -0.479 119.657 120.200 -0.107 0.000 2.208 63 E HA -0.096 4.257 4.350 0.006 0.000 0.193 63 E C 1.918 178.467 176.600 -0.085 0.000 0.988 63 E CA 1.125 57.441 56.400 -0.139 0.000 0.828 63 E CB -0.223 29.330 29.700 -0.246 0.000 0.763 63 E HN 0.535 nan 8.360 nan 0.000 0.478 64 I N 0.714 121.245 120.570 -0.064 0.000 2.202 64 I HA -0.213 3.961 4.170 0.006 0.000 0.242 64 I C 2.552 178.651 176.117 -0.030 0.000 1.091 64 I CA 1.613 62.888 61.300 -0.042 0.000 1.368 64 I CB -1.145 36.837 38.000 -0.031 0.000 1.058 64 I HN 0.285 nan 8.210 nan 0.000 0.410 65 S N 1.053 116.738 115.700 -0.024 0.000 2.446 65 S HA -0.113 4.360 4.470 0.006 0.000 0.225 65 S C 2.191 176.783 174.600 -0.013 0.000 1.016 65 S CA 1.054 59.245 58.200 -0.015 0.000 0.943 65 S CB -1.002 62.193 63.200 -0.008 0.000 0.786 65 S HN 0.705 nan 8.310 nan 0.000 0.508 66 I N 0.583 121.144 120.570 -0.015 0.000 2.286 66 I HA 0.077 4.250 4.170 0.006 0.000 0.245 66 I C 0.956 177.064 176.117 -0.015 0.000 1.104 66 I CA 0.257 61.550 61.300 -0.012 0.000 1.397 66 I CB -2.056 35.937 38.000 -0.011 0.000 1.072 66 I HN 0.329 nan 8.210 nan 0.000 0.417 67 N N 0.000 118.687 118.700 -0.022 0.000 1.763 67 N HA 0.000 4.743 4.740 0.006 0.000 0.220 67 N CA 0.000 53.037 53.050 -0.021 0.000 0.885 67 N CB 0.000 38.470 38.487 -0.029 0.000 1.341 67 N HN 0.000 nan 8.380 nan 0.000 0.667