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 2zdj_1_C DATA FIRST_RESID 2 DATA SEQUENCE KXRKLVKDFG DDYTLIQDSQ EVKAILEYIG SEEEPHALFV KVGDGDYEEV DATA SEQUENCE WGIDSFVPYN FLEAYRLK 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.681 176.600 0.136 0.000 0.988 2 K CA 0.000 56.370 56.287 0.139 0.000 0.838 2 K CB 0.000 32.624 32.500 0.207 0.000 1.064 5 K N 2.201 122.738 120.400 0.229 0.000 2.575 5 K HA 0.328 4.648 4.320 -0.001 0.000 0.255 5 K C -0.903 175.676 176.600 -0.034 0.000 0.953 5 K CA -0.606 55.612 56.287 -0.115 0.000 0.840 5 K CB 1.531 33.584 32.500 -0.746 0.000 1.303 5 K HN 0.512 nan 8.250 nan 0.000 0.438 6 L N 4.504 125.670 121.223 -0.096 0.000 2.499 6 L HA -0.002 4.338 4.340 -0.001 0.000 0.273 6 L C 1.755 178.646 176.870 0.035 0.000 1.195 6 L CA -0.286 54.523 54.840 -0.052 0.000 0.882 6 L CB 0.823 42.806 42.059 -0.127 0.000 1.133 6 L HN 0.580 nan 8.230 nan 0.000 0.483 7 V N 3.426 123.410 119.914 0.117 0.000 2.453 7 V HA -0.303 3.816 4.120 -0.001 0.000 0.252 7 V C 2.354 178.556 176.094 0.180 0.000 1.068 7 V CA 2.346 64.804 62.300 0.263 0.000 1.070 7 V CB -0.799 31.078 31.823 0.091 0.000 0.664 7 V HN 0.961 nan 8.190 nan 0.000 0.461 8 K N -0.303 120.092 120.400 -0.007 0.000 2.365 8 K HA -0.131 4.189 4.320 -0.001 0.000 0.199 8 K C 0.870 177.411 176.600 -0.097 0.000 1.045 8 K CA 1.579 57.835 56.287 -0.052 0.000 0.962 8 K CB -0.199 32.228 32.500 -0.121 0.000 0.759 8 K HN 0.376 nan 8.250 nan 0.000 0.469 9 D N 0.454 120.744 120.400 -0.182 0.000 2.325 9 D HA 0.079 4.718 4.640 -0.001 0.000 0.225 9 D C -0.717 175.278 176.300 -0.507 0.000 1.096 9 D CA 0.091 53.903 54.000 -0.315 0.000 0.844 9 D CB -0.070 40.510 40.800 -0.367 0.000 0.925 9 D HN 0.109 nan 8.370 nan 0.000 0.513 10 F N 1.217 120.846 119.950 -0.535 0.000 2.413 10 F HA 0.377 4.903 4.527 -0.002 0.000 0.359 10 F C 1.564 177.122 175.800 -0.403 0.000 1.122 10 F CA -0.567 56.944 58.000 -0.816 0.000 1.160 10 F CB 1.276 39.297 39.000 -1.632 0.000 1.146 10 F HN -0.194 nan 8.300 nan 0.000 0.514 11 G N 2.086 110.863 108.800 -0.038 0.000 2.508 11 G HA2 0.066 4.025 3.960 -0.001 0.000 0.278 11 G HA3 0.066 4.025 3.960 -0.001 0.000 0.278 11 G C 0.269 175.246 174.900 0.128 0.000 1.389 11 G CA -0.473 44.657 45.100 0.050 0.000 1.050 11 G HN 0.562 nan 8.290 nan 0.000 0.522 12 D N -0.025 120.423 120.400 0.079 0.000 2.309 12 D HA -0.048 4.592 4.640 -0.001 0.000 0.212 12 D C 1.775 178.114 176.300 0.065 0.000 0.968 12 D CA 1.137 55.180 54.000 0.071 0.000 0.882 12 D CB 0.137 40.959 40.800 0.037 0.000 0.918 12 D HN 0.493 nan 8.370 nan 0.000 0.503 13 D N -0.627 119.801 120.400 0.047 0.000 2.363 13 D HA -0.142 4.498 4.640 -0.001 0.000 0.226 13 D C -0.023 176.165 176.300 -0.186 0.000 1.020 13 D CA 0.153 54.103 54.000 -0.084 0.000 0.892 13 D CB -0.221 40.476 40.800 -0.172 0.000 0.900 13 D HN 0.219 nan 8.370 nan 0.000 0.531 14 Y N 0.066 120.394 120.300 0.046 0.000 2.549 14 Y HA 0.461 5.010 4.550 -0.001 0.000 0.339 14 Y C 0.517 176.494 175.900 0.129 0.000 1.053 14 Y CA -0.865 57.293 58.100 0.095 0.000 1.105 14 Y CB 2.161 40.638 38.460 0.029 0.000 1.258 14 Y HN -0.351 nan 8.280 nan 0.000 0.478 15 T N 3.160 117.926 114.554 0.354 0.000 2.824 15 T HA 0.359 4.708 4.350 -0.001 0.000 0.282 15 T C -1.277 173.571 174.700 0.246 0.000 0.993 15 T CA -0.584 61.658 62.100 0.238 0.000 0.967 15 T CB 0.980 69.935 68.868 0.146 0.000 0.960 15 T HN 0.375 nan 8.240 nan 0.000 0.441 16 L N 5.175 126.471 121.223 0.122 0.000 2.319 16 L HA 0.495 4.835 4.340 -0.001 0.000 0.280 16 L C -0.931 175.805 176.870 -0.224 0.000 1.099 16 L CA -0.186 54.538 54.840 -0.194 0.000 0.828 16 L CB 0.090 41.936 42.059 -0.355 0.000 1.150 16 L HN 0.483 nan 8.230 nan 0.000 0.442 17 I N 5.769 126.166 120.570 -0.288 0.000 2.382 17 I HA 0.297 4.467 4.170 -0.001 0.000 0.286 17 I C 0.390 176.362 176.117 -0.243 0.000 1.002 17 I CA 0.040 61.219 61.300 -0.201 0.000 1.135 17 I CB 1.251 39.168 38.000 -0.138 0.000 1.288 17 I HN 0.776 nan 8.210 nan 0.000 0.448 18 Q N 1.990 121.667 119.800 -0.205 0.000 2.245 18 Q HA 0.081 4.421 4.340 -0.001 0.000 0.236 18 Q C -0.044 175.899 176.000 -0.095 0.000 0.842 18 Q CA -0.123 55.574 55.803 -0.177 0.000 0.945 18 Q CB 1.095 29.697 28.738 -0.225 0.000 1.122 18 Q HN 0.671 nan 8.270 nan 0.000 0.506 19 D N -0.087 120.266 120.400 -0.078 0.000 2.401 19 D HA 0.037 4.677 4.640 -0.001 0.000 0.254 19 D C 0.683 176.967 176.300 -0.026 0.000 1.192 19 D CA 0.187 54.160 54.000 -0.045 0.000 0.885 19 D CB 1.028 41.806 40.800 -0.037 0.000 1.147 19 D HN -0.139 nan 8.370 nan 0.000 0.478 20 S N 2.628 118.323 115.700 -0.009 0.000 2.372 20 S HA -0.296 4.174 4.470 -0.001 0.000 0.227 20 S C 1.735 176.342 174.600 0.011 0.000 1.044 20 S CA 1.445 59.654 58.200 0.014 0.000 1.050 20 S CB -0.224 62.989 63.200 0.022 0.000 0.901 20 S HN 0.659 nan 8.310 nan 0.000 0.447 21 Q N 0.540 120.343 119.800 0.005 0.000 2.084 21 Q HA -0.134 4.205 4.340 -0.001 0.000 0.202 21 Q C 2.249 178.253 176.000 0.006 0.000 0.978 21 Q CA 1.300 57.108 55.803 0.008 0.000 0.844 21 Q CB -0.201 28.540 28.738 0.006 0.000 0.898 21 Q HN 0.604 nan 8.270 nan 0.000 0.426 22 E N 0.086 120.283 120.200 -0.004 0.000 2.051 22 E HA -0.162 4.187 4.350 -0.001 0.000 0.192 22 E C 2.137 178.727 176.600 -0.016 0.000 0.991 22 E CA 1.264 57.660 56.400 -0.007 0.000 0.799 22 E CB 0.022 29.711 29.700 -0.018 0.000 0.748 22 E HN 0.105 nan 8.360 nan 0.000 0.449 23 V N 1.750 121.649 119.914 -0.025 0.000 2.287 23 V HA -0.305 3.814 4.120 -0.001 0.000 0.248 23 V C 2.426 178.513 176.094 -0.012 0.000 1.053 23 V CA 1.989 64.268 62.300 -0.035 0.000 1.027 23 V CB -0.460 31.345 31.823 -0.029 0.000 0.646 23 V HN 0.244 nan 8.190 nan 0.000 0.447 24 K N 0.196 120.600 120.400 0.006 0.000 2.063 24 K HA -0.216 4.103 4.320 -0.001 0.000 0.208 24 K C 2.173 178.793 176.600 0.033 0.000 1.048 24 K CA 1.730 58.029 56.287 0.020 0.000 0.928 24 K CB -0.345 32.169 32.500 0.024 0.000 0.713 24 K HN 0.423 nan 8.250 nan 0.000 0.442 25 A N 1.430 124.271 122.820 0.035 0.000 1.908 25 A HA -0.144 4.176 4.320 -0.001 0.000 0.218 25 A C 2.099 179.741 177.584 0.097 0.000 1.181 25 A CA 1.595 53.669 52.037 0.061 0.000 0.627 25 A CB -0.541 18.488 19.000 0.048 0.000 0.818 25 A HN 0.374 nan 8.150 nan 0.000 0.445 26 I N -0.481 120.119 120.570 0.049 0.000 2.315 26 I HA -0.229 3.941 4.170 -0.001 0.000 0.248 26 I C 2.296 178.465 176.117 0.087 0.000 1.117 26 I CA 0.942 62.265 61.300 0.040 0.000 1.404 26 I CB -0.329 37.578 38.000 -0.156 0.000 1.071 26 I HN 0.279 nan 8.210 nan 0.000 0.419 27 L N 0.302 121.550 121.223 0.042 0.000 2.083 27 L HA -0.195 4.144 4.340 -0.001 0.000 0.209 27 L C 2.472 179.381 176.870 0.066 0.000 1.083 27 L CA 1.455 56.320 54.840 0.041 0.000 0.752 27 L CB -0.569 41.504 42.059 0.022 0.000 0.899 27 L HN 0.237 nan 8.230 nan 0.000 0.433 28 E N -0.809 119.441 120.200 0.083 0.000 2.072 28 E HA -0.259 4.090 4.350 -0.001 0.000 0.191 28 E C 2.032 178.696 176.600 0.108 0.000 0.985 28 E CA 1.294 57.742 56.400 0.080 0.000 0.801 28 E CB -0.221 29.527 29.700 0.080 0.000 0.750 28 E HN 0.373 nan 8.360 nan 0.000 0.452 29 Y N 1.969 122.296 120.300 0.044 0.000 2.069 29 Y HA -0.243 4.308 4.550 0.001 0.000 0.278 29 Y C 2.057 177.994 175.900 0.062 0.000 1.175 29 Y CA 2.051 60.193 58.100 0.071 0.000 1.134 29 Y CB -0.247 38.293 38.460 0.134 0.000 0.965 29 Y HN 0.081 nan 8.280 nan 0.000 0.498 30 I N -2.397 118.189 120.570 0.027 0.000 3.564 30 I HA 0.312 4.481 4.170 -0.001 0.000 0.294 30 I C 1.494 177.576 176.117 -0.059 0.000 1.289 30 I CA 0.758 62.017 61.300 -0.070 0.000 1.325 30 I CB -0.746 37.274 38.000 0.033 0.000 1.039 30 I HN 0.349 nan 8.210 nan 0.000 0.474 31 G N 1.815 110.594 108.800 -0.034 0.000 2.176 31 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.252 31 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.252 31 G C 0.222 175.119 174.900 -0.005 0.000 1.024 31 G CA 0.489 45.576 45.100 -0.023 0.000 0.755 31 G HN 0.647 nan 8.290 nan 0.000 0.507 32 S N -0.850 114.855 115.700 0.009 0.000 2.554 32 S HA 0.569 5.038 4.470 -0.001 0.000 0.278 32 S C 1.061 175.673 174.600 0.020 0.000 1.242 32 S CA -0.034 58.177 58.200 0.018 0.000 1.051 32 S CB 1.105 64.324 63.200 0.032 0.000 0.986 32 S HN 0.323 nan 8.310 nan 0.000 0.502 33 E N 1.725 121.936 120.200 0.018 0.000 2.481 33 E HA 0.108 4.457 4.350 -0.001 0.000 0.198 33 E C -0.161 176.450 176.600 0.018 0.000 1.027 33 E CA -0.132 56.276 56.400 0.014 0.000 0.900 33 E CB 0.350 30.054 29.700 0.007 0.000 0.993 33 E HN 0.663 nan 8.360 nan 0.000 0.482 34 E N 1.386 121.608 120.200 0.036 0.000 2.418 34 E HA -0.003 4.347 4.350 -0.001 0.000 0.261 34 E C -0.018 176.606 176.600 0.041 0.000 1.070 34 E CA 0.626 57.058 56.400 0.055 0.000 0.931 34 E CB 0.586 30.371 29.700 0.143 0.000 0.954 34 E HN 0.189 nan 8.360 nan 0.000 0.439 35 E N 1.898 122.109 120.200 0.019 0.000 3.582 35 E HA 0.188 4.537 4.350 -0.001 0.000 0.217 35 E C -2.085 174.442 176.600 -0.121 0.000 1.092 35 E CA -1.282 55.093 56.400 -0.042 0.000 1.365 35 E CB 0.712 30.374 29.700 -0.063 0.000 1.278 35 E HN 0.309 nan 8.360 nan 0.000 0.439 36 P HA -0.021 nan 4.420 nan 0.000 0.270 36 P C 0.247 177.446 177.300 -0.167 0.000 1.223 36 P CA -0.009 63.055 63.100 -0.060 0.000 0.785 36 P CB 1.177 32.881 31.700 0.007 0.000 0.923 37 H N -0.507 118.585 119.070 0.036 0.000 2.562 37 H HA 0.369 4.925 4.556 -0.000 0.000 0.267 37 H C 0.791 176.093 175.328 -0.042 0.000 0.959 37 H CA 0.504 56.556 56.048 0.007 0.000 1.204 37 H CB 0.480 30.258 29.762 0.027 0.000 1.430 37 H HN 0.510 nan 8.280 nan 0.000 0.545 38 A N 0.493 123.326 122.820 0.021 0.000 2.527 38 A HA 0.706 5.025 4.320 -0.001 0.000 0.293 38 A C -1.113 176.346 177.584 -0.209 0.000 1.117 38 A CA -0.577 51.386 52.037 -0.124 0.000 0.723 38 A CB 1.727 20.630 19.000 -0.162 0.000 1.313 38 A HN 0.122 nan 8.150 nan 0.000 0.411 39 L N -0.531 120.506 121.223 -0.311 0.000 2.409 39 L HA 0.675 5.014 4.340 -0.001 0.000 0.255 39 L C -1.643 174.991 176.870 -0.393 0.000 1.027 39 L CA -0.482 54.188 54.840 -0.282 0.000 0.834 39 L CB 2.146 44.105 42.059 -0.166 0.000 1.426 39 L HN 0.635 nan 8.230 nan 0.000 0.411 40 F N 1.558 121.414 119.950 -0.157 0.000 2.493 40 F HA 0.646 5.172 4.527 -0.001 0.000 0.329 40 F C -0.094 175.792 175.800 0.142 0.000 1.126 40 F CA -0.872 57.040 58.000 -0.146 0.000 0.937 40 F CB 2.153 40.767 39.000 -0.643 0.000 1.146 40 F HN 0.095 nan 8.300 nan 0.000 0.442 41 V N 1.082 121.232 119.914 0.393 0.000 2.823 41 V HA 0.689 4.809 4.120 -0.001 0.000 0.312 41 V C -1.100 175.210 176.094 0.359 0.000 1.072 41 V CA -1.022 61.469 62.300 0.319 0.000 0.937 41 V CB 1.989 33.840 31.823 0.047 0.000 1.013 41 V HN 0.735 nan 8.190 nan 0.000 0.430 42 K N 2.905 123.482 120.400 0.296 0.000 2.413 42 K HA 0.725 5.045 4.320 -0.001 0.000 0.257 42 K C -1.524 175.171 176.600 0.157 0.000 0.946 42 K CA -0.621 55.706 56.287 0.067 0.000 0.823 42 K CB 2.121 34.526 32.500 -0.158 0.000 1.109 42 K HN 0.750 nan 8.250 nan 0.000 0.427 43 V N 2.768 122.744 119.914 0.103 0.000 2.439 43 V HA 0.667 4.787 4.120 -0.001 0.000 0.282 43 V C 0.420 176.522 176.094 0.014 0.000 1.039 43 V CA -0.456 61.887 62.300 0.072 0.000 0.913 43 V CB 1.282 33.118 31.823 0.023 0.000 0.983 43 V HN 0.932 nan 8.190 nan 0.000 0.460 44 G N 1.893 110.699 108.800 0.009 0.000 2.753 44 G HA2 0.535 4.495 3.960 -0.001 0.000 0.297 44 G HA3 0.535 4.495 3.960 -0.001 0.000 0.297 44 G C -0.878 174.018 174.900 -0.005 0.000 1.430 44 G CA -0.574 44.525 45.100 -0.001 0.000 1.040 44 G HN 0.630 nan 8.290 nan 0.000 0.530 45 D N 0.625 121.017 120.400 -0.012 0.000 2.735 45 D HA -0.184 4.456 4.640 -0.001 0.000 0.235 45 D C 1.548 177.836 176.300 -0.021 0.000 1.175 45 D CA 2.266 56.259 54.000 -0.012 0.000 0.683 45 D CB -0.963 39.837 40.800 -0.000 0.000 1.008 45 D HN 2.023 nan 8.370 nan 0.000 0.416 46 G N 0.017 108.792 108.800 -0.041 0.000 2.203 46 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.263 46 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.263 46 G C 0.050 174.896 174.900 -0.089 0.000 1.012 46 G CA 0.862 45.924 45.100 -0.062 0.000 0.749 46 G HN 0.684 nan 8.290 nan 0.000 0.512 47 D N -2.254 118.087 120.400 -0.100 0.000 2.692 47 D HA 0.442 5.082 4.640 -0.001 0.000 0.303 47 D C -0.985 175.243 176.300 -0.120 0.000 1.278 47 D CA -0.736 53.190 54.000 -0.123 0.000 0.852 47 D CB 0.409 41.223 40.800 0.023 0.000 1.375 47 D HN -0.086 nan 8.370 nan 0.000 0.453 48 Y N 1.736 122.087 120.300 0.085 0.000 2.404 48 Y HA 0.199 4.748 4.550 -0.001 0.000 0.344 48 Y C 1.679 177.636 175.900 0.095 0.000 0.995 48 Y CA 0.020 58.172 58.100 0.087 0.000 1.201 48 Y CB 1.132 39.667 38.460 0.125 0.000 1.151 48 Y HN 0.405 nan 8.280 nan 0.000 0.517 49 E N 2.132 122.466 120.200 0.224 0.000 2.112 49 E HA -0.041 4.309 4.350 -0.001 0.000 0.190 49 E C -0.483 176.221 176.600 0.173 0.000 0.979 49 E CA 0.823 57.314 56.400 0.152 0.000 0.814 49 E CB 0.466 30.223 29.700 0.096 0.000 0.762 49 E HN 0.757 nan 8.360 nan 0.000 0.460 50 E N -0.525 119.816 120.200 0.235 0.000 2.356 50 E HA 0.411 4.761 4.350 -0.001 0.000 0.275 50 E C -1.702 175.058 176.600 0.265 0.000 0.904 50 E CA -0.709 55.840 56.400 0.247 0.000 0.757 50 E CB 3.011 33.012 29.700 0.503 0.000 1.232 50 E HN -0.139 nan 8.360 nan 0.000 0.442 51 V N 1.881 121.848 119.914 0.089 0.000 2.623 51 V HA 0.453 4.573 4.120 -0.001 0.000 0.304 51 V C -1.509 174.579 176.094 -0.010 0.000 1.054 51 V CA -0.848 61.497 62.300 0.075 0.000 0.882 51 V CB 0.980 32.770 31.823 -0.055 0.000 1.002 51 V HN 0.612 nan 8.190 nan 0.000 0.424 52 W N 1.998 123.308 121.300 0.017 0.000 2.819 52 W HA 0.776 5.437 4.660 0.002 0.000 0.337 52 W C 0.439 176.787 176.519 -0.285 0.000 1.077 52 W CA -0.656 56.648 57.345 -0.068 0.000 1.226 52 W CB 2.109 31.610 29.460 0.068 0.000 1.419 52 W HN 0.755 nan 8.180 nan 0.000 0.502 53 G N 2.037 110.591 108.800 -0.409 0.000 2.389 53 G HA2 0.781 4.740 3.960 -0.001 0.000 0.328 53 G HA3 0.781 4.740 3.960 -0.001 0.000 0.328 53 G C -1.391 173.110 174.900 -0.664 0.000 1.133 53 G CA -0.775 43.897 45.100 -0.714 0.000 0.891 53 G HN 0.449 nan 8.290 nan 0.000 0.485 54 I N 1.679 122.087 120.570 -0.270 0.000 2.468 54 I HA 0.171 4.341 4.170 -0.001 0.000 0.284 54 I C 0.120 176.296 176.117 0.099 0.000 1.038 54 I CA -0.699 60.587 61.300 -0.023 0.000 1.083 54 I CB 2.153 40.165 38.000 0.019 0.000 1.223 54 I HN 0.406 nan 8.210 nan 0.000 0.443 55 D N 2.412 122.951 120.400 0.233 0.000 2.126 55 D HA -0.156 4.484 4.640 -0.001 0.000 0.190 55 D C 0.788 177.205 176.300 0.196 0.000 1.001 55 D CA 1.721 55.830 54.000 0.182 0.000 0.841 55 D CB 0.312 41.222 40.800 0.184 0.000 0.949 55 D HN 0.434 nan 8.370 nan 0.000 0.446 56 S N -1.539 114.286 115.700 0.208 0.000 2.575 56 S HA 0.330 4.799 4.470 -0.001 0.000 0.278 56 S C -1.425 173.279 174.600 0.174 0.000 1.139 56 S CA -0.713 57.626 58.200 0.233 0.000 0.954 56 S CB 0.618 63.933 63.200 0.192 0.000 1.054 56 S HN -0.008 nan 8.310 nan 0.000 0.483 57 F N 6.082 126.053 119.950 0.035 0.000 2.567 57 F HA 0.405 4.931 4.527 -0.001 0.000 0.352 57 F C 0.212 176.026 175.800 0.024 0.000 1.229 57 F CA -0.360 57.636 58.000 -0.007 0.000 1.228 57 F CB 0.333 39.288 39.000 -0.075 0.000 1.568 57 F HN 0.378 nan 8.300 nan 0.000 0.634 58 V N 3.825 123.641 119.914 -0.163 0.000 2.313 58 V HA 0.417 4.537 4.120 -0.001 0.000 0.262 58 V C -2.531 173.506 176.094 -0.094 0.000 1.011 58 V CA -1.965 60.293 62.300 -0.070 0.000 0.858 58 V CB 0.313 32.151 31.823 0.024 0.000 1.104 58 V HN 0.379 nan 8.190 nan 0.000 0.456 59 P HA 0.140 nan 4.420 nan 0.000 0.258 59 P C -0.823 176.469 177.300 -0.013 0.000 1.214 59 P CA 0.682 63.629 63.100 -0.255 0.000 0.872 59 P CB -0.319 31.181 31.700 -0.333 0.000 0.890 60 Y N 0.557 120.794 120.300 -0.105 0.000 2.598 60 Y HA 0.464 5.013 4.550 -0.001 0.000 0.340 60 Y C 1.366 177.230 175.900 -0.060 0.000 1.038 60 Y CA -1.329 56.745 58.100 -0.043 0.000 1.100 60 Y CB 0.142 38.609 38.460 0.013 0.000 1.281 60 Y HN -0.050 nan 8.280 nan 0.000 0.488 61 N N 1.000 119.614 118.700 -0.142 0.000 2.096 61 N HA -0.227 4.512 4.740 -0.001 0.000 0.195 61 N C 0.665 175.756 175.510 -0.698 0.000 1.017 61 N CA 2.018 54.820 53.050 -0.414 0.000 0.870 61 N CB -0.322 37.886 38.487 -0.465 0.000 1.024 61 N HN 0.759 nan 8.380 nan 0.000 0.434 62 F N 0.375 120.010 119.950 -0.525 0.000 2.660 62 F HA 0.234 4.760 4.527 -0.001 0.000 0.302 62 F C 0.609 175.979 175.800 -0.716 0.000 1.103 62 F CA -0.693 57.037 58.000 -0.450 0.000 1.340 62 F CB -0.151 38.811 39.000 -0.064 0.000 1.048 62 F HN -0.077 nan 8.300 nan 0.000 0.551 63 L N 2.594 123.173 121.223 -1.075 0.000 2.455 63 L HA 0.155 4.494 4.340 -0.001 0.000 0.272 63 L C 0.284 177.046 176.870 -0.180 0.000 1.174 63 L CA 0.084 54.560 54.840 -0.606 0.000 0.869 63 L CB 0.093 41.848 42.059 -0.505 0.000 1.130 63 L HN 0.323 nan 8.230 nan 0.000 0.474 64 E N 4.202 124.408 120.200 0.009 0.000 2.320 64 E HA 0.837 5.186 4.350 -0.001 0.000 0.264 64 E C -1.368 175.354 176.600 0.202 0.000 0.923 64 E CA -1.294 55.172 56.400 0.112 0.000 0.796 64 E CB 1.467 31.254 29.700 0.145 0.000 1.262 64 E HN 0.683 nan 8.360 nan 0.000 0.428 65 A N 1.161 124.150 122.820 0.281 0.000 2.337 65 A HA 0.621 4.941 4.320 -0.001 0.000 0.331 65 A C -1.449 176.453 177.584 0.529 0.000 1.137 65 A CA -0.839 51.385 52.037 0.312 0.000 0.807 65 A CB 0.508 19.656 19.000 0.248 0.000 1.250 65 A HN 0.632 nan 8.150 nan 0.000 0.468 66 Y N -0.599 119.959 120.300 0.429 0.000 2.393 66 Y HA 0.779 5.329 4.550 -0.001 0.000 0.341 66 Y C 0.035 176.098 175.900 0.271 0.000 0.988 66 Y CA -1.465 56.845 58.100 0.349 0.000 1.078 66 Y CB 0.877 39.439 38.460 0.170 0.000 1.203 66 Y HN 0.667 nan 8.280 nan 0.000 0.453 67 R N 2.962 123.508 120.500 0.077 0.000 2.449 67 R HA 0.257 4.597 4.340 -0.001 0.000 0.296 67 R C -0.549 175.623 176.300 -0.213 0.000 1.047 67 R CA 0.287 56.048 56.100 -0.567 0.000 1.018 67 R CB 0.030 29.848 30.300 -0.803 0.000 0.962 67 R HN 1.091 nan 8.270 nan 0.000 0.428 68 L N 2.129 123.201 121.223 -0.251 0.000 2.609 68 L HA 0.349 4.689 4.340 -0.001 0.000 0.230 68 L C 0.773 177.581 176.870 -0.104 0.000 1.064 68 L CA 0.063 54.851 54.840 -0.086 0.000 0.873 68 L CB 0.023 42.056 42.059 -0.044 0.000 1.139 68 L HN 0.488 nan 8.230 nan 0.000 0.490 69 K N 0.000 120.298 120.400 -0.169 0.000 0.000 69 K HA 0.000 4.320 4.320 -0.001 0.000 0.000 69 K CA 0.000 56.231 56.287 -0.093 0.000 0.000 69 K CB 0.000 32.498 32.500 -0.004 0.000 0.000 69 K HN 0.000 nan 8.250 nan 0.000 0.000