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 1wap_1_K DATA FIRST_RESID 8 DATA SEQUENCE DFVVIKAVED GVNVIGLTRG TDTKFHHSEK LDKGEVIIAQ FTEHTSAIKV DATA SEQUENCE RGEALIQTAY GEMKSEK 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 8 D HA 0.000 nan 4.640 nan 0.000 0.175 8 D C 0.000 176.371 176.300 0.118 0.000 2.045 8 D CA 0.000 54.031 54.000 0.052 0.000 0.868 8 D CB 0.000 40.793 40.800 -0.011 0.000 0.688 9 F N -0.525 119.418 119.950 -0.011 0.000 2.664 9 F HA 0.792 5.319 4.527 0.000 0.000 0.317 9 F C -1.089 174.633 175.800 -0.131 0.000 1.108 9 F CA -1.051 56.877 58.000 -0.120 0.000 0.957 9 F CB 0.752 39.696 39.000 -0.093 0.000 1.365 9 F HN 0.130 nan 8.300 nan 0.000 0.475 10 V N -0.241 119.782 119.914 0.182 0.000 2.769 10 V HA 0.873 4.994 4.120 0.002 0.000 0.312 10 V C -1.263 174.926 176.094 0.158 0.000 1.061 10 V CA -1.039 61.313 62.300 0.088 0.000 0.931 10 V CB 1.243 33.034 31.823 -0.053 0.000 1.010 10 V HN 0.864 nan 8.190 nan 0.000 0.433 11 V N 5.365 125.355 119.914 0.127 0.000 2.394 11 V HA 0.586 4.707 4.120 0.002 0.000 0.282 11 V C -0.182 175.924 176.094 0.021 0.000 1.031 11 V CA -0.198 62.145 62.300 0.071 0.000 0.881 11 V CB 1.179 33.058 31.823 0.093 0.000 0.982 11 V HN 0.814 nan 8.190 nan 0.000 0.451 12 I N 4.795 125.363 120.570 -0.004 0.000 2.499 12 I HA 0.494 4.665 4.170 0.002 0.000 0.288 12 I C -0.343 175.765 176.117 -0.014 0.000 1.048 12 I CA -0.454 60.840 61.300 -0.011 0.000 1.062 12 I CB 1.928 39.914 38.000 -0.023 0.000 1.238 12 I HN 0.488 nan 8.210 nan 0.000 0.426 13 K N 5.378 125.772 120.400 -0.010 0.000 2.358 13 K HA 0.763 5.084 4.320 0.002 0.000 0.260 13 K C -0.636 175.958 176.600 -0.011 0.000 0.956 13 K CA -0.586 55.694 56.287 -0.010 0.000 0.834 13 K CB 1.624 34.121 32.500 -0.006 0.000 1.102 13 K HN 0.738 nan 8.250 nan 0.000 0.431 14 A N 3.989 126.801 122.820 -0.013 0.000 2.444 14 A HA 0.167 4.488 4.320 0.002 0.000 0.273 14 A C 0.779 178.357 177.584 -0.010 0.000 1.136 14 A CA -0.418 51.611 52.037 -0.013 0.000 0.799 14 A CB 0.537 19.528 19.000 -0.016 0.000 1.081 14 A HN 0.642 nan 8.150 nan 0.000 0.509 15 V N 2.213 122.122 119.914 -0.008 0.000 3.052 15 V HA 0.076 4.197 4.120 0.002 0.000 0.254 15 V C 0.761 176.852 176.094 -0.006 0.000 1.100 15 V CA 1.300 63.596 62.300 -0.006 0.000 1.112 15 V CB -0.614 31.207 31.823 -0.004 0.000 0.738 15 V HN 0.823 nan 8.190 nan 0.000 0.469 16 E N -1.061 119.135 120.200 -0.008 0.000 2.446 16 E HA 0.343 4.693 4.350 0.002 0.000 0.276 16 E C -1.299 175.295 176.600 -0.010 0.000 0.969 16 E CA -0.748 55.647 56.400 -0.008 0.000 0.800 16 E CB 1.040 30.736 29.700 -0.006 0.000 1.341 16 E HN 0.090 nan 8.360 nan 0.000 0.460 17 D N -0.187 120.207 120.400 -0.009 0.000 2.382 17 D HA 0.276 4.917 4.640 0.002 0.000 0.240 17 D C 0.802 177.094 176.300 -0.013 0.000 1.146 17 D CA 1.124 55.118 54.000 -0.011 0.000 0.897 17 D CB 0.656 41.451 40.800 -0.009 0.000 1.197 17 D HN 0.679 nan 8.370 nan 0.000 0.432 18 G N 0.535 109.325 108.800 -0.016 0.000 2.198 18 G HA2 -0.226 3.735 3.960 0.002 0.000 0.257 18 G HA3 -0.226 3.735 3.960 0.002 0.000 0.257 18 G C 0.170 175.055 174.900 -0.025 0.000 1.042 18 G CA -0.134 44.955 45.100 -0.020 0.000 0.791 18 G HN 0.417 nan 8.290 nan 0.000 0.502 19 V N 0.021 119.918 119.914 -0.027 0.000 2.649 19 V HA 0.442 4.563 4.120 0.002 0.000 0.292 19 V C 0.574 176.639 176.094 -0.048 0.000 1.055 19 V CA -0.207 62.073 62.300 -0.034 0.000 1.023 19 V CB 1.510 33.316 31.823 -0.029 0.000 0.992 19 V HN 0.468 nan 8.190 nan 0.000 0.480 20 N N 2.275 120.936 118.700 -0.064 0.000 2.314 20 N HA 0.588 5.328 4.740 0.002 0.000 0.294 20 N C -1.264 174.179 175.510 -0.111 0.000 1.029 20 N CA -0.461 52.532 53.050 -0.095 0.000 0.845 20 N CB 2.273 40.690 38.487 -0.116 0.000 1.321 20 N HN 0.405 nan 8.380 nan 0.000 0.481 21 V N 3.602 123.447 119.914 -0.114 0.000 2.334 21 V HA 0.443 4.564 4.120 0.002 0.000 0.281 21 V C -0.315 175.683 176.094 -0.160 0.000 1.016 21 V CA -0.528 61.704 62.300 -0.113 0.000 0.832 21 V CB 0.482 32.263 31.823 -0.069 0.000 0.999 21 V HN 0.575 nan 8.190 nan 0.000 0.439 22 I N 3.975 124.403 120.570 -0.236 0.000 2.377 22 I HA 0.614 4.785 4.170 0.002 0.000 0.293 22 I C 0.875 176.812 176.117 -0.299 0.000 0.987 22 I CA -0.233 60.849 61.300 -0.364 0.000 1.185 22 I CB 1.801 39.389 38.000 -0.687 0.000 1.341 22 I HN 0.654 nan 8.210 nan 0.000 0.455 23 G N 6.497 115.096 108.800 -0.335 0.000 2.332 23 G HA2 0.631 4.591 3.960 0.002 0.000 0.310 23 G HA3 0.631 4.591 3.960 0.002 0.000 0.310 23 G C -0.942 173.775 174.900 -0.306 0.000 1.123 23 G CA -0.368 44.540 45.100 -0.321 0.000 0.873 23 G HN 0.247 nan 8.290 nan 0.000 0.460 24 L N 1.671 122.918 121.223 0.041 0.000 2.325 24 L HA 0.427 4.768 4.340 0.002 0.000 0.278 24 L C 1.187 178.267 176.870 0.350 0.000 1.023 24 L CA -0.723 54.253 54.840 0.227 0.000 0.811 24 L CB 1.619 43.814 42.059 0.227 0.000 1.249 24 L HN 0.679 nan 8.230 nan 0.000 0.431 25 T N 0.000 114.780 114.554 0.376 0.000 2.928 25 T HA 0.203 4.554 4.350 0.002 0.000 0.305 25 T C 0.361 175.174 174.700 0.189 0.000 1.035 25 T CA -0.558 61.725 62.100 0.304 0.000 1.145 25 T CB 0.392 69.393 68.868 0.221 0.000 0.963 25 T HN 0.547 nan 8.240 nan 0.000 0.545 26 R N 1.626 122.212 120.500 0.143 0.000 2.438 26 R HA 0.533 4.874 4.340 0.002 0.000 0.287 26 R C 0.720 177.051 176.300 0.052 0.000 1.077 26 R CA 0.809 56.956 56.100 0.077 0.000 1.034 26 R CB -0.149 30.169 30.300 0.030 0.000 0.993 26 R HN 1.154 nan 8.270 nan 0.000 0.459 27 G N 0.795 109.618 108.800 0.038 0.000 2.315 27 G HA2 -0.222 3.739 3.960 0.002 0.000 0.296 27 G HA3 -0.222 3.739 3.960 0.002 0.000 0.296 27 G C 0.438 175.356 174.900 0.030 0.000 1.289 27 G CA -0.131 44.984 45.100 0.027 0.000 0.996 27 G HN 0.550 nan 8.290 nan 0.000 0.487 28 T N -1.975 112.594 114.554 0.025 0.000 2.867 28 T HA 0.124 4.475 4.350 0.002 0.000 0.268 28 T C 0.501 175.218 174.700 0.029 0.000 1.057 28 T CA 2.082 64.195 62.100 0.022 0.000 1.136 28 T CB -0.157 68.721 68.868 0.017 0.000 0.874 28 T HN 0.447 nan 8.240 nan 0.000 0.466 29 D N 1.366 121.789 120.400 0.038 0.000 2.181 29 D HA 0.478 5.118 4.640 0.002 0.000 0.248 29 D C -0.750 175.589 176.300 0.064 0.000 1.020 29 D CA -0.212 53.814 54.000 0.043 0.000 0.891 29 D CB 1.706 42.531 40.800 0.041 0.000 1.187 29 D HN 0.101 nan 8.370 nan 0.000 0.443 30 T N 2.336 116.928 114.554 0.063 0.000 2.991 30 T HA 0.374 4.725 4.350 0.002 0.000 0.347 30 T C -0.088 174.663 174.700 0.085 0.000 1.122 30 T CA -0.778 61.378 62.100 0.093 0.000 1.062 30 T CB 0.677 69.595 68.868 0.084 0.000 1.043 30 T HN 0.055 nan 8.240 nan 0.000 0.491 31 K N 1.819 122.295 120.400 0.127 0.000 2.426 31 K HA 0.540 4.861 4.320 0.002 0.000 0.251 31 K C -0.889 175.873 176.600 0.270 0.000 0.941 31 K CA -1.036 55.310 56.287 0.098 0.000 0.808 31 K CB 1.801 34.346 32.500 0.074 0.000 1.265 31 K HN 0.240 nan 8.250 nan 0.000 0.432 32 F N 2.792 122.766 119.950 0.041 0.000 2.543 32 F HA 0.048 4.576 4.527 0.002 0.000 0.375 32 F C 1.667 177.493 175.800 0.044 0.000 1.075 32 F CA -0.214 57.783 58.000 -0.004 0.000 1.225 32 F CB -0.146 38.833 39.000 -0.034 0.000 1.099 32 F HN 0.678 nan 8.300 nan 0.000 0.561 33 H N -0.737 118.479 119.070 0.244 0.000 2.750 33 H HA 0.270 4.826 4.556 0.001 0.000 0.263 33 H C -0.209 175.241 175.328 0.204 0.000 0.964 33 H CA 0.221 56.376 56.048 0.178 0.000 1.205 33 H CB 0.229 30.076 29.762 0.141 0.000 1.454 33 H HN 0.609 nan 8.280 nan 0.000 0.503 34 H N -0.503 118.438 119.070 -0.214 0.000 3.112 34 H HA 0.455 5.012 4.556 0.002 0.000 0.347 34 H C -1.716 173.504 175.328 -0.180 0.000 1.188 34 H CA -0.667 55.315 56.048 -0.110 0.000 1.240 34 H CB 1.939 31.684 29.762 -0.029 0.000 1.920 34 H HN 0.149 nan 8.280 nan 0.000 0.535 35 S N 3.205 118.486 115.700 -0.698 0.000 2.707 35 S HA 0.286 4.757 4.470 0.002 0.000 0.312 35 S C -1.052 173.204 174.600 -0.573 0.000 1.116 35 S CA -0.690 57.219 58.200 -0.486 0.000 1.078 35 S CB 0.768 63.790 63.200 -0.297 0.000 0.997 35 S HN 0.609 nan 8.310 nan 0.000 0.477 36 E N 3.464 123.507 120.200 -0.262 0.000 2.194 36 E HA 0.235 4.586 4.350 0.002 0.000 0.284 36 E C -0.352 176.204 176.600 -0.074 0.000 1.035 36 E CA -0.198 56.168 56.400 -0.057 0.000 0.836 36 E CB 0.666 30.424 29.700 0.096 0.000 1.070 36 E HN 0.551 nan 8.360 nan 0.000 0.401 37 K N 4.928 125.292 120.400 -0.059 0.000 2.276 37 K HA 0.260 4.581 4.320 0.002 0.000 0.283 37 K C -0.824 175.759 176.600 -0.028 0.000 1.044 37 K CA -0.380 55.878 56.287 -0.048 0.000 0.944 37 K CB 0.466 32.941 32.500 -0.043 0.000 1.012 37 K HN 0.555 nan 8.250 nan 0.000 0.472 38 L N 4.500 125.705 121.223 -0.030 0.000 2.325 38 L HA 0.287 4.628 4.340 0.002 0.000 0.281 38 L C -0.479 176.379 176.870 -0.020 0.000 1.004 38 L CA -0.857 53.970 54.840 -0.022 0.000 0.823 38 L CB 1.702 43.746 42.059 -0.025 0.000 1.236 38 L HN 0.746 nan 8.230 nan 0.000 0.415 39 D N 2.955 123.346 120.400 -0.016 0.000 2.348 39 D HA 0.109 4.750 4.640 0.002 0.000 0.249 39 D C 0.044 176.337 176.300 -0.013 0.000 1.110 39 D CA -0.369 53.623 54.000 -0.014 0.000 0.967 39 D CB 1.269 42.062 40.800 -0.011 0.000 1.139 39 D HN 0.263 nan 8.370 nan 0.000 0.466 40 K N 0.043 120.436 120.400 -0.011 0.000 2.504 40 K HA 0.040 4.361 4.320 0.002 0.000 0.278 40 K C 0.969 177.563 176.600 -0.009 0.000 1.025 40 K CA 1.054 57.335 56.287 -0.009 0.000 1.093 40 K CB -0.104 32.392 32.500 -0.008 0.000 0.873 40 K HN 0.641 nan 8.250 nan 0.000 0.483 41 G N 2.976 111.770 108.800 -0.009 0.000 2.253 41 G HA2 -0.291 3.670 3.960 0.002 0.000 0.251 41 G HA3 -0.291 3.670 3.960 0.002 0.000 0.251 41 G C -0.127 174.766 174.900 -0.011 0.000 0.998 41 G CA 0.373 45.467 45.100 -0.009 0.000 0.621 41 G HN 0.686 nan 8.290 nan 0.000 0.524 42 E N -0.225 119.968 120.200 -0.013 0.000 2.373 42 E HA 0.536 4.887 4.350 0.002 0.000 0.263 42 E C -0.194 176.395 176.600 -0.019 0.000 1.073 42 E CA -0.289 56.101 56.400 -0.016 0.000 0.894 42 E CB 1.953 31.644 29.700 -0.016 0.000 1.008 42 E HN 0.150 nan 8.360 nan 0.000 0.420 43 V N 3.224 123.124 119.914 -0.023 0.000 2.735 43 V HA 0.482 4.603 4.120 0.002 0.000 0.310 43 V C -0.436 175.636 176.094 -0.036 0.000 1.061 43 V CA -0.735 61.549 62.300 -0.027 0.000 0.913 43 V CB 1.823 33.630 31.823 -0.027 0.000 1.005 43 V HN 0.557 nan 8.190 nan 0.000 0.428 44 I N 4.415 124.962 120.570 -0.040 0.000 2.647 44 I HA 0.641 4.812 4.170 0.002 0.000 0.295 44 I C -1.610 174.467 176.117 -0.067 0.000 1.078 44 I CA -0.817 60.452 61.300 -0.052 0.000 1.048 44 I CB 2.030 40.005 38.000 -0.042 0.000 1.239 44 I HN 0.557 nan 8.210 nan 0.000 0.421 45 I N 7.481 127.988 120.570 -0.104 0.000 2.410 45 I HA 0.662 4.833 4.170 0.002 0.000 0.286 45 I C -0.284 175.742 176.117 -0.153 0.000 1.009 45 I CA -0.083 61.123 61.300 -0.156 0.000 1.111 45 I CB 1.721 39.541 38.000 -0.301 0.000 1.262 45 I HN 0.545 nan 8.210 nan 0.000 0.443 46 A N 5.809 128.570 122.820 -0.099 0.000 2.374 46 A HA 0.759 5.080 4.320 0.002 0.000 0.305 46 A C -0.680 176.844 177.584 -0.101 0.000 1.053 46 A CA -0.620 51.355 52.037 -0.102 0.000 0.726 46 A CB 1.180 20.113 19.000 -0.111 0.000 1.229 46 A HN 0.655 nan 8.150 nan 0.000 0.431 47 Q N 0.433 120.187 119.800 -0.078 0.000 2.212 47 Q HA 0.522 4.863 4.340 0.002 0.000 0.238 47 Q C -1.210 174.676 176.000 -0.190 0.000 0.955 47 Q CA -0.418 55.356 55.803 -0.048 0.000 0.906 47 Q CB 1.153 29.923 28.738 0.054 0.000 1.215 47 Q HN 0.655 nan 8.270 nan 0.000 0.478 48 F N 0.811 120.810 119.950 0.081 0.000 2.429 48 F HA 0.246 4.774 4.527 0.001 0.000 0.348 48 F C 0.973 176.806 175.800 0.055 0.000 1.109 48 F CA 0.068 58.105 58.000 0.062 0.000 1.232 48 F CB 1.018 40.042 39.000 0.039 0.000 1.157 48 F HN 0.491 nan 8.300 nan 0.000 0.564 49 T N -1.936 112.758 114.554 0.234 0.000 2.696 49 T HA 0.253 4.604 4.350 0.002 0.000 0.291 49 T C 0.733 175.472 174.700 0.065 0.000 1.095 49 T CA -0.748 61.429 62.100 0.128 0.000 1.026 49 T CB 1.337 70.275 68.868 0.118 0.000 1.390 49 T HN 0.617 nan 8.240 nan 0.000 0.513 50 E N -0.314 119.871 120.200 -0.024 0.000 2.160 50 E HA -0.232 4.119 4.350 0.002 0.000 0.195 50 E C 1.301 177.696 176.600 -0.343 0.000 0.991 50 E CA 1.654 57.931 56.400 -0.205 0.000 0.810 50 E CB -0.164 29.334 29.700 -0.337 0.000 0.742 50 E HN 0.753 nan 8.360 nan 0.000 0.466 51 H N -1.679 117.389 119.070 -0.004 0.000 2.654 51 H HA 0.184 4.740 4.556 0.001 0.000 0.264 51 H C -0.205 175.132 175.328 0.014 0.000 0.954 51 H CA 0.650 56.654 56.048 -0.072 0.000 1.199 51 H CB 0.994 30.622 29.762 -0.224 0.000 1.446 51 H HN -0.121 nan 8.280 nan 0.000 0.516 52 T N 0.152 114.840 114.554 0.223 0.000 2.791 52 T HA 0.225 4.576 4.350 0.002 0.000 0.288 52 T C 0.387 175.298 174.700 0.352 0.000 0.999 52 T CA -0.480 61.827 62.100 0.344 0.000 0.952 52 T CB 1.262 70.343 68.868 0.354 0.000 0.938 52 T HN 0.281 nan 8.240 nan 0.000 0.444 53 S N 0.895 116.778 115.700 0.304 0.000 2.701 53 S HA 0.660 5.131 4.470 0.002 0.000 0.242 53 S C 0.285 175.008 174.600 0.205 0.000 1.025 53 S CA -0.469 57.867 58.200 0.226 0.000 1.016 53 S CB 0.498 63.735 63.200 0.061 0.000 0.977 53 S HN 0.861 nan 8.310 nan 0.000 0.546 54 A N 0.958 123.992 122.820 0.357 0.000 2.517 54 A HA 0.778 5.099 4.320 0.002 0.000 0.297 54 A C -1.370 176.382 177.584 0.281 0.000 1.050 54 A CA -0.648 51.587 52.037 0.331 0.000 0.694 54 A CB 1.044 20.149 19.000 0.176 0.000 1.277 54 A HN 0.399 nan 8.150 nan 0.000 0.400 55 I N 1.448 122.158 120.570 0.235 0.000 2.498 55 I HA 0.458 4.629 4.170 0.002 0.000 0.290 55 I C -0.193 175.932 176.117 0.013 0.000 1.032 55 I CA -0.455 60.873 61.300 0.048 0.000 1.073 55 I CB 2.284 40.249 38.000 -0.058 0.000 1.251 55 I HN 0.695 nan 8.210 nan 0.000 0.426 56 K N 5.284 125.639 120.400 -0.075 0.000 2.259 56 K HA 0.765 5.086 4.320 0.002 0.000 0.252 56 K C -1.592 174.940 176.600 -0.113 0.000 0.936 56 K CA -0.586 55.650 56.287 -0.085 0.000 0.810 56 K CB 2.142 34.558 32.500 -0.140 0.000 1.143 56 K HN 0.372 nan 8.250 nan 0.000 0.427 57 V N 4.180 124.053 119.914 -0.069 0.000 2.487 57 V HA 0.475 4.596 4.120 0.002 0.000 0.298 57 V C -0.578 175.486 176.094 -0.051 0.000 1.028 57 V CA -0.855 61.407 62.300 -0.064 0.000 0.860 57 V CB 1.424 33.224 31.823 -0.038 0.000 0.991 57 V HN 0.767 nan 8.190 nan 0.000 0.427 58 R N 3.235 123.698 120.500 -0.061 0.000 2.480 58 R HA 0.766 5.107 4.340 0.002 0.000 0.306 58 R C -0.019 176.262 176.300 -0.032 0.000 0.958 58 R CA 0.524 56.601 56.100 -0.039 0.000 0.861 58 R CB 1.797 32.069 30.300 -0.047 0.000 1.171 58 R HN 1.203 nan 8.270 nan 0.000 0.445 59 G N 2.327 111.116 108.800 -0.019 0.000 2.408 59 G HA2 -0.159 3.802 3.960 0.002 0.000 0.682 59 G HA3 -0.159 3.802 3.960 0.002 0.000 0.682 59 G C -1.490 173.403 174.900 -0.011 0.000 1.303 59 G CA -0.842 44.249 45.100 -0.015 0.000 0.966 59 G HN 0.623 nan 8.290 nan 0.000 0.560 60 E N 0.073 120.268 120.200 -0.009 0.000 2.166 60 E HA 0.631 4.982 4.350 0.002 0.000 0.279 60 E C 0.359 176.954 176.600 -0.007 0.000 1.095 60 E CA 0.943 57.339 56.400 -0.006 0.000 0.888 60 E CB 0.524 30.222 29.700 -0.004 0.000 1.041 60 E HN 1.637 nan 8.360 nan 0.000 0.414 61 A N 3.766 126.582 122.820 -0.005 0.000 2.612 61 A HA 0.570 4.891 4.320 0.002 0.000 0.293 61 A C -2.039 175.545 177.584 -0.001 0.000 1.075 61 A CA -0.841 51.192 52.037 -0.006 0.000 0.680 61 A CB 1.100 20.093 19.000 -0.012 0.000 1.279 61 A HN 0.504 nan 8.150 nan 0.000 0.411 62 L N 1.467 122.690 121.223 -0.000 0.000 2.296 62 L HA 0.810 5.151 4.340 0.002 0.000 0.286 62 L C -1.125 175.748 176.870 0.006 0.000 1.023 62 L CA -0.445 54.398 54.840 0.005 0.000 0.812 62 L CB 0.656 42.718 42.059 0.005 0.000 1.223 62 L HN 0.532 nan 8.230 nan 0.000 0.421 63 I N 4.643 125.219 120.570 0.011 0.000 2.433 63 I HA 0.438 4.609 4.170 0.002 0.000 0.292 63 I C -0.450 175.677 176.117 0.018 0.000 1.001 63 I CA -0.405 60.902 61.300 0.012 0.000 1.119 63 I CB 1.757 39.765 38.000 0.013 0.000 1.289 63 I HN 0.574 nan 8.210 nan 0.000 0.438 64 Q N 4.527 124.339 119.800 0.020 0.000 2.337 64 Q HA 0.653 4.994 4.340 0.002 0.000 0.266 64 Q C -0.547 175.450 176.000 -0.005 0.000 1.023 64 Q CA -0.767 55.047 55.803 0.018 0.000 0.829 64 Q CB 2.752 31.509 28.738 0.033 0.000 1.306 64 Q HN 0.783 nan 8.270 nan 0.000 0.449 65 T N -2.580 111.946 114.554 -0.046 0.000 2.804 65 T HA 0.594 4.945 4.350 0.002 0.000 0.290 65 T C 0.788 175.370 174.700 -0.196 0.000 1.099 65 T CA -0.183 61.825 62.100 -0.155 0.000 1.011 65 T CB 0.969 69.707 68.868 -0.218 0.000 1.291 65 T HN 0.483 nan 8.240 nan 0.000 0.523 66 A N -0.211 122.392 122.820 -0.361 0.000 2.042 66 A HA -0.040 4.281 4.320 0.002 0.000 0.222 66 A C 1.275 178.809 177.584 -0.082 0.000 1.167 66 A CA 1.503 53.363 52.037 -0.295 0.000 0.649 66 A CB -1.183 17.561 19.000 -0.426 0.000 0.809 66 A HN 0.807 nan 8.150 nan 0.000 0.457 67 Y N -0.941 119.348 120.300 -0.019 0.000 2.524 67 Y HA 0.451 5.002 4.550 0.002 0.000 0.266 67 Y C 1.475 177.373 175.900 -0.003 0.000 1.180 67 Y CA -0.390 57.705 58.100 -0.009 0.000 1.244 67 Y CB -0.695 37.764 38.460 -0.002 0.000 1.125 67 Y HN 0.513 nan 8.280 nan 0.000 0.524 68 G N 0.283 109.149 108.800 0.110 0.000 2.384 68 G HA2 -0.121 3.840 3.960 0.002 0.000 0.204 68 G HA3 -0.121 3.840 3.960 0.002 0.000 0.204 68 G C -0.840 174.091 174.900 0.051 0.000 1.237 68 G CA -1.004 44.139 45.100 0.071 0.000 1.060 68 G HN 0.052 nan 8.290 nan 0.000 0.514 69 E N -0.668 119.559 120.200 0.045 0.000 2.227 69 E HA 0.695 5.046 4.350 0.002 0.000 0.268 69 E C -0.424 176.199 176.600 0.039 0.000 0.990 69 E CA -0.693 55.728 56.400 0.035 0.000 0.856 69 E CB 2.052 31.768 29.700 0.027 0.000 1.159 69 E HN 0.543 nan 8.360 nan 0.000 0.401 70 M N 2.000 121.620 119.600 0.032 0.000 2.413 70 M HA 0.253 4.734 4.480 0.002 0.000 0.287 70 M C -1.997 174.316 176.300 0.022 0.000 1.186 70 M CA -0.721 54.598 55.300 0.032 0.000 0.927 70 M CB 2.089 34.713 32.600 0.041 0.000 1.715 70 M HN 0.250 nan 8.290 nan 0.000 0.478 71 K N 2.145 122.556 120.400 0.019 0.000 2.358 71 K HA 0.764 5.085 4.320 0.002 0.000 0.260 71 K C -1.364 175.243 176.600 0.011 0.000 0.956 71 K CA -0.327 55.967 56.287 0.013 0.000 0.834 71 K CB 1.187 33.694 32.500 0.011 0.000 1.102 71 K HN 0.695 nan 8.250 nan 0.000 0.431 72 S N 3.336 119.040 115.700 0.007 0.000 2.586 72 S HA 0.473 4.944 4.470 0.002 0.000 0.274 72 S C -0.518 174.084 174.600 0.003 0.000 1.281 72 S CA -0.887 57.316 58.200 0.005 0.000 1.035 72 S CB 1.072 64.271 63.200 -0.001 0.000 0.962 72 S HN 0.585 nan 8.310 nan 0.000 0.512 73 E N 1.077 121.279 120.200 0.004 0.000 2.207 73 E HA 0.357 4.708 4.350 0.002 0.000 0.270 73 E C -0.256 176.345 176.600 0.001 0.000 0.927 73 E CA -0.956 55.446 56.400 0.003 0.000 0.799 73 E CB 1.747 31.450 29.700 0.005 0.000 1.172 73 E HN 0.728 nan 8.360 nan 0.000 0.404 74 K N 0.000 120.400 120.400 0.000 0.000 2.780 74 K HA 0.000 4.321 4.320 0.002 0.000 0.191 74 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 74 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 74 K HN 0.000 nan 8.250 nan 0.000 0.543