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 3by7_1_A DATA FIRST_RESID 2 DATA SEQUENCE KNIKIXRLVT GEDIIGNISE SQGLITIKKA FVIIPXQXXX XXPVQLVLSP DATA SEQUENCE WQPYTDDKEI VIDDSKVITI TSPKDDIIKS YESHT 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 0.000 176.605 176.600 0.009 0.000 0.988 2 K CA 0.000 56.302 56.287 0.025 0.000 0.838 2 K CB 0.000 32.523 32.500 0.039 0.000 1.064 3 N N 5.038 123.737 118.700 -0.001 0.000 2.648 3 N HA 0.261 5.001 4.740 0.000 0.000 0.261 3 N C -1.229 174.246 175.510 -0.058 0.000 1.138 3 N CA -0.547 52.488 53.050 -0.025 0.000 0.804 3 N CB 0.607 39.083 38.487 -0.019 0.000 1.237 3 N HN 0.423 nan 8.380 nan 0.000 0.532 4 I N 2.797 123.311 120.570 -0.094 0.000 2.352 4 I HA 0.338 4.508 4.170 0.000 0.000 0.290 4 I C 0.325 176.335 176.117 -0.178 0.000 1.036 4 I CA -0.109 61.073 61.300 -0.197 0.000 1.336 4 I CB 0.377 38.206 38.000 -0.285 0.000 1.407 4 I HN 0.342 nan 8.210 nan 0.000 0.497 5 K N 6.363 126.651 120.400 -0.186 0.000 2.466 5 K HA 0.663 4.983 4.320 0.000 0.000 0.260 5 K C -0.525 175.977 176.600 -0.164 0.000 1.011 5 K CA -0.745 55.455 56.287 -0.145 0.000 0.871 5 K CB 2.911 35.350 32.500 -0.102 0.000 1.404 5 K HN 0.322 nan 8.250 nan 0.000 0.450 9 L N 3.606 124.775 121.223 -0.090 0.000 2.456 9 L HA 0.334 4.674 4.340 0.000 0.000 0.257 9 L C 1.456 178.315 176.870 -0.017 0.000 1.162 9 L CA -0.514 54.294 54.840 -0.054 0.000 0.808 9 L CB 1.106 43.138 42.059 -0.045 0.000 1.136 9 L HN 0.532 nan 8.230 nan 0.000 0.466 10 V N 0.602 120.518 119.914 0.003 0.000 2.809 10 V HA -0.178 3.942 4.120 0.000 0.000 0.256 10 V C 2.228 178.333 176.094 0.019 0.000 1.080 10 V CA 2.097 64.403 62.300 0.010 0.000 1.102 10 V CB -0.238 31.595 31.823 0.016 0.000 0.705 10 V HN 1.069 nan 8.190 nan 0.000 0.475 11 T N -3.012 111.562 114.554 0.033 0.000 3.160 11 T HA 0.263 4.613 4.350 0.000 0.000 0.257 11 T C 1.512 176.230 174.700 0.030 0.000 1.147 11 T CA 0.997 63.122 62.100 0.042 0.000 1.064 11 T CB 0.348 69.260 68.868 0.074 0.000 0.949 11 T HN 1.014 nan 8.240 nan 0.000 0.526 12 G N 1.100 109.908 108.800 0.012 0.000 2.279 12 G HA2 -0.211 3.749 3.960 0.000 0.000 0.223 12 G HA3 -0.211 3.749 3.960 0.000 0.000 0.223 12 G C -0.117 174.777 174.900 -0.010 0.000 1.015 12 G CA -0.138 44.964 45.100 0.003 0.000 0.621 12 G HN 0.675 nan 8.290 nan 0.000 0.506 13 E N 1.310 121.504 120.200 -0.010 0.000 2.392 13 E HA 0.468 4.818 4.350 0.000 0.000 0.259 13 E C -0.855 175.694 176.600 -0.084 0.000 1.108 13 E CA -0.109 56.272 56.400 -0.032 0.000 0.916 13 E CB 0.822 30.512 29.700 -0.017 0.000 0.989 13 E HN 0.319 nan 8.360 nan 0.000 0.432 14 D N 1.602 121.946 120.400 -0.094 0.000 2.344 14 D HA 0.264 4.904 4.640 0.000 0.000 0.239 14 D C -0.478 175.718 176.300 -0.174 0.000 1.064 14 D CA -0.394 53.533 54.000 -0.121 0.000 0.829 14 D CB 1.242 41.995 40.800 -0.078 0.000 1.129 14 D HN 0.163 nan 8.370 nan 0.000 0.506 15 I N 2.612 123.026 120.570 -0.260 0.000 2.493 15 I HA 0.476 4.646 4.170 0.000 0.000 0.298 15 I C 0.289 176.283 176.117 -0.206 0.000 0.998 15 I CA -0.872 60.226 61.300 -0.336 0.000 1.137 15 I CB 1.945 39.538 38.000 -0.678 0.000 1.310 15 I HN 0.333 nan 8.210 nan 0.000 0.445 16 I N 3.435 123.942 120.570 -0.106 0.000 2.498 16 I HA 0.809 4.979 4.170 0.000 0.000 0.290 16 I C -0.352 175.728 176.117 -0.061 0.000 1.032 16 I CA 0.142 61.365 61.300 -0.128 0.000 1.073 16 I CB 1.863 39.779 38.000 -0.141 0.000 1.251 16 I HN 0.707 nan 8.210 nan 0.000 0.426 17 G N 4.535 113.214 108.800 -0.201 0.000 2.506 17 G HA2 0.108 4.068 3.960 0.000 0.000 0.292 17 G HA3 0.108 4.068 3.960 0.000 0.000 0.292 17 G C -1.905 172.936 174.900 -0.100 0.000 1.425 17 G CA -0.817 44.255 45.100 -0.047 0.000 0.788 17 G HN 0.530 nan 8.290 nan 0.000 0.490 18 N N 0.686 119.413 118.700 0.044 0.000 2.401 18 N HA 0.284 5.024 4.740 0.000 0.000 0.255 18 N C -0.160 175.364 175.510 0.025 0.000 1.110 18 N CA -0.235 52.834 53.050 0.032 0.000 0.949 18 N CB 0.216 38.763 38.487 0.099 0.000 1.110 18 N HN 0.329 nan 8.380 nan 0.000 0.490 19 I N 2.113 122.678 120.570 -0.008 0.000 2.412 19 I HA 0.258 4.428 4.170 0.000 0.000 0.296 19 I C -0.025 176.092 176.117 0.001 0.000 0.987 19 I CA -0.530 60.765 61.300 -0.008 0.000 1.180 19 I CB 1.434 39.413 38.000 -0.035 0.000 1.340 19 I HN 0.502 nan 8.210 nan 0.000 0.455 20 S N 4.532 120.238 115.700 0.010 0.000 2.571 20 S HA 0.514 4.984 4.470 0.000 0.000 0.284 20 S C -0.788 173.818 174.600 0.009 0.000 1.128 20 S CA -0.943 57.263 58.200 0.009 0.000 0.970 20 S CB 2.108 65.317 63.200 0.016 0.000 1.039 20 S HN 0.540 nan 8.310 nan 0.000 0.485 21 E N 1.803 122.006 120.200 0.004 0.000 2.103 21 E HA 0.380 4.730 4.350 0.000 0.000 0.254 21 E C -0.822 175.781 176.600 0.006 0.000 0.940 21 E CA -0.334 56.069 56.400 0.004 0.000 0.771 21 E CB 1.314 31.014 29.700 -0.001 0.000 1.153 21 E HN 0.562 nan 8.360 nan 0.000 0.428 22 S N 3.540 119.246 115.700 0.010 0.000 2.549 22 S HA 0.233 4.703 4.470 0.000 0.000 0.297 22 S C -0.005 174.602 174.600 0.010 0.000 1.115 22 S CA -0.390 57.815 58.200 0.010 0.000 1.059 22 S CB 0.604 63.811 63.200 0.012 0.000 1.046 22 S HN 0.487 nan 8.310 nan 0.000 0.506 23 Q N 1.654 121.460 119.800 0.008 0.000 1.113 23 Q HA -0.207 4.133 4.340 0.000 0.000 0.352 23 Q C 0.807 176.812 176.000 0.008 0.000 1.021 23 Q CA 1.499 57.307 55.803 0.008 0.000 0.584 23 Q CB -1.964 26.780 28.738 0.010 0.000 4.825 23 Q HN 1.154 nan 8.270 nan 0.000 0.491 24 G N 0.722 109.527 108.800 0.009 0.000 3.591 24 G HA2 0.496 4.456 3.960 0.000 0.000 0.282 24 G HA3 0.496 4.456 3.960 0.000 0.000 0.282 24 G C 0.090 174.998 174.900 0.012 0.000 1.238 24 G CA -0.129 44.976 45.100 0.009 0.000 0.993 24 G HN 0.119 nan 8.290 nan 0.000 0.542 25 L N 0.274 121.506 121.223 0.014 0.000 2.370 25 L HA 0.592 4.932 4.340 0.000 0.000 0.266 25 L C -0.597 176.285 176.870 0.021 0.000 1.002 25 L CA -1.055 53.798 54.840 0.021 0.000 0.818 25 L CB 2.617 44.690 42.059 0.024 0.000 1.325 25 L HN -0.073 nan 8.230 nan 0.000 0.418 26 I N 1.163 121.749 120.570 0.027 0.000 2.378 26 I HA 0.304 4.474 4.170 0.000 0.000 0.291 26 I C -0.247 175.895 176.117 0.042 0.000 0.992 26 I CA -0.227 61.087 61.300 0.025 0.000 1.154 26 I CB 2.002 40.010 38.000 0.014 0.000 1.315 26 I HN 0.524 nan 8.210 nan 0.000 0.448 27 T N 7.127 121.705 114.554 0.040 0.000 2.767 27 T HA 0.584 4.934 4.350 0.000 0.000 0.284 27 T C -0.062 174.674 174.700 0.061 0.000 0.973 27 T CA -0.312 61.821 62.100 0.055 0.000 0.996 27 T CB 0.819 69.715 68.868 0.045 0.000 0.927 27 T HN 0.272 nan 8.240 nan 0.000 0.456 28 I N 3.287 123.913 120.570 0.093 0.000 2.378 28 I HA 0.452 4.622 4.170 0.000 0.000 0.291 28 I C 0.091 176.283 176.117 0.125 0.000 0.992 28 I CA -0.956 60.407 61.300 0.105 0.000 1.154 28 I CB 1.658 39.742 38.000 0.138 0.000 1.315 28 I HN 0.329 nan 8.210 nan 0.000 0.448 29 K N 3.475 123.948 120.400 0.122 0.000 2.207 29 K HA 0.372 4.692 4.320 0.000 0.000 0.255 29 K C -0.507 176.217 176.600 0.206 0.000 0.941 29 K CA -0.845 55.525 56.287 0.138 0.000 0.825 29 K CB 1.782 34.350 32.500 0.112 0.000 1.119 29 K HN 0.339 nan 8.250 nan 0.000 0.430 30 K N -0.626 119.898 120.400 0.207 0.000 3.653 30 K HA -0.174 4.146 4.320 0.000 0.000 0.275 30 K C -0.521 176.346 176.600 0.443 0.000 0.962 30 K CA 0.727 57.194 56.287 0.299 0.000 0.773 30 K CB -2.340 30.357 32.500 0.328 0.000 1.463 30 K HN 0.782 nan 8.250 nan 0.000 0.450 31 A N 0.924 123.904 122.820 0.267 0.000 2.320 31 A HA 0.773 5.093 4.320 0.000 0.000 0.287 31 A C -0.184 177.486 177.584 0.143 0.000 1.181 31 A CA -0.310 51.897 52.037 0.284 0.000 0.831 31 A CB 0.250 19.462 19.000 0.353 0.000 1.102 31 A HN 0.458 nan 8.150 nan 0.000 0.513 32 F N 1.421 121.461 119.950 0.151 0.000 2.551 32 F HA 0.463 4.990 4.527 0.000 0.000 0.316 32 F C 0.110 175.908 175.800 -0.003 0.000 1.089 32 F CA -0.707 57.347 58.000 0.091 0.000 0.915 32 F CB 2.250 41.278 39.000 0.046 0.000 1.186 32 F HN 0.337 nan 8.300 nan 0.000 0.456 33 V N 4.168 124.177 119.914 0.159 0.000 2.546 33 V HA 0.243 4.363 4.120 0.000 0.000 0.284 33 V C 0.238 176.373 176.094 0.069 0.000 1.050 33 V CA -0.569 61.763 62.300 0.055 0.000 0.981 33 V CB 1.152 33.025 31.823 0.084 0.000 0.990 33 V HN 0.500 nan 8.190 nan 0.000 0.474 34 I N 5.778 126.357 120.570 0.014 0.000 2.281 34 I HA 0.311 4.481 4.170 0.000 0.000 0.293 34 I C -0.287 175.835 176.117 0.008 0.000 1.085 34 I CA 0.151 61.455 61.300 0.007 0.000 1.257 34 I CB 0.364 38.354 38.000 -0.017 0.000 1.430 34 I HN 0.469 nan 8.210 nan 0.000 0.489 35 I N 9.446 130.029 120.570 0.021 0.000 2.297 35 I HA 0.318 4.489 4.170 0.000 0.000 0.291 35 I C -1.959 174.167 176.117 0.016 0.000 1.033 35 I CA -1.642 59.671 61.300 0.021 0.000 1.253 35 I CB 0.615 38.635 38.000 0.032 0.000 1.396 35 I HN 0.337 nan 8.210 nan 0.000 0.476 45 V N 2.397 122.313 119.914 0.003 0.000 2.555 45 V HA 0.247 4.367 4.120 0.000 0.000 0.286 45 V C 0.319 176.416 176.094 0.005 0.000 1.044 45 V CA 0.373 62.675 62.300 0.004 0.000 1.026 45 V CB 1.375 33.199 31.823 0.002 0.000 0.981 45 V HN 0.727 nan 8.190 nan 0.000 0.480 46 Q N 5.812 125.617 119.800 0.008 0.000 2.278 46 Q HA 0.540 4.880 4.340 0.000 0.000 0.257 46 Q C -1.242 174.765 176.000 0.012 0.000 0.928 46 Q CA -0.340 55.470 55.803 0.011 0.000 0.932 46 Q CB 1.395 30.142 28.738 0.015 0.000 1.221 46 Q HN 0.805 nan 8.270 nan 0.000 0.434 47 L N 4.173 125.403 121.223 0.011 0.000 2.307 47 L HA 0.604 4.944 4.340 0.000 0.000 0.282 47 L C -0.788 176.091 176.870 0.015 0.000 1.051 47 L CA -1.157 53.688 54.840 0.009 0.000 0.804 47 L CB 1.465 43.524 42.059 -0.000 0.000 1.197 47 L HN 0.438 nan 8.230 nan 0.000 0.431 48 V N 4.103 124.027 119.914 0.017 0.000 2.540 48 V HA 0.415 4.535 4.120 0.000 0.000 0.302 48 V C -0.004 176.093 176.094 0.006 0.000 1.035 48 V CA -0.593 61.723 62.300 0.026 0.000 0.873 48 V CB 1.988 33.839 31.823 0.047 0.000 0.992 48 V HN 0.519 nan 8.190 nan 0.000 0.428 49 L N 3.770 124.952 121.223 -0.069 0.000 2.276 49 L HA 0.665 5.005 4.340 0.000 0.000 0.286 49 L C 0.302 177.239 176.870 0.112 0.000 1.061 49 L CA 0.169 54.954 54.840 -0.092 0.000 0.807 49 L CB 1.533 43.265 42.059 -0.545 0.000 1.177 49 L HN 0.781 nan 8.230 nan 0.000 0.429 50 S N 4.556 120.418 115.700 0.270 0.000 2.542 50 S HA 0.635 5.105 4.470 0.000 0.000 0.293 50 S C -2.696 171.955 174.600 0.085 0.000 1.089 50 S CA -1.583 56.764 58.200 0.246 0.000 0.961 50 S CB 2.222 65.490 63.200 0.114 0.000 1.062 50 S HN 0.231 nan 8.310 nan 0.000 0.483 51 P HA 0.029 nan 4.420 nan 0.000 0.262 51 P C -0.103 177.080 177.300 -0.195 0.000 1.182 51 P CA 0.034 62.792 63.100 -0.570 0.000 0.761 51 P CB 0.188 31.646 31.700 -0.403 0.000 0.795 52 W N 4.477 125.566 121.300 -0.352 0.000 2.379 52 W HA -0.071 4.589 4.660 -0.000 0.000 0.307 52 W C 0.164 176.554 176.519 -0.214 0.000 1.200 52 W CA 1.418 58.642 57.345 -0.203 0.000 1.297 52 W CB -0.143 29.235 29.460 -0.135 0.000 1.140 52 W HN 0.295 nan 8.180 nan 0.000 0.507 53 Q N 1.247 120.832 119.800 -0.359 0.000 2.571 53 Q HA 0.160 4.500 4.340 0.000 0.000 0.243 53 Q C -1.730 174.049 176.000 -0.369 0.000 1.055 53 Q CA -1.452 54.026 55.803 -0.541 0.000 0.815 53 Q CB 1.322 29.703 28.738 -0.595 0.000 1.151 53 Q HN 0.184 nan 8.270 nan 0.000 0.519 54 P HA -0.071 nan 4.420 nan 0.000 0.236 54 P C 0.262 177.495 177.300 -0.111 0.000 1.177 54 P CA 0.750 63.684 63.100 -0.278 0.000 0.773 54 P CB 0.228 31.747 31.700 -0.301 0.000 0.878 55 Y N -0.138 120.094 120.300 -0.114 0.000 2.462 55 Y HA 0.309 4.859 4.550 -0.000 0.000 0.293 55 Y C 1.172 177.017 175.900 -0.092 0.000 1.195 55 Y CA -0.429 57.615 58.100 -0.093 0.000 1.276 55 Y CB -0.714 37.688 38.460 -0.097 0.000 1.082 55 Y HN -0.075 nan 8.280 nan 0.000 0.514 56 T N -1.196 113.368 114.554 0.017 0.000 2.894 56 T HA 0.265 4.615 4.350 0.000 0.000 0.309 56 T C -0.020 174.662 174.700 -0.030 0.000 1.208 56 T CA -0.617 61.474 62.100 -0.015 0.000 1.016 56 T CB 1.432 70.268 68.868 -0.052 0.000 1.192 56 T HN 0.054 nan 8.240 nan 0.000 0.491 57 D N 1.496 121.885 120.400 -0.018 0.000 2.349 57 D HA 0.097 4.737 4.640 0.000 0.000 0.214 57 D C -0.395 175.898 176.300 -0.012 0.000 1.063 57 D CA -0.040 53.951 54.000 -0.014 0.000 0.847 57 D CB 0.386 41.184 40.800 -0.004 0.000 0.933 57 D HN 0.524 nan 8.370 nan 0.000 0.513 58 D N 1.016 121.405 120.400 -0.019 0.000 2.488 58 D HA 0.001 4.641 4.640 0.000 0.000 0.238 58 D C 1.388 177.690 176.300 0.003 0.000 1.138 58 D CA 0.323 54.318 54.000 -0.010 0.000 0.873 58 D CB 1.095 41.883 40.800 -0.019 0.000 1.183 58 D HN 0.098 nan 8.370 nan 0.000 0.458 59 K N 1.582 121.993 120.400 0.017 0.000 2.137 59 K HA 0.205 4.525 4.320 0.000 0.000 0.202 59 K C 1.103 177.733 176.600 0.051 0.000 1.052 59 K CA 1.426 57.734 56.287 0.035 0.000 0.961 59 K CB -0.704 31.817 32.500 0.036 0.000 0.741 59 K HN 0.652 nan 8.250 nan 0.000 0.452 60 E N -0.019 120.207 120.200 0.044 0.000 2.183 60 E HA 0.722 5.072 4.350 0.000 0.000 0.271 60 E C -0.857 175.775 176.600 0.054 0.000 0.919 60 E CA -0.745 55.689 56.400 0.057 0.000 0.781 60 E CB 1.148 30.876 29.700 0.047 0.000 1.140 60 E HN 0.414 nan 8.360 nan 0.000 0.402 61 I N 1.374 121.996 120.570 0.087 0.000 2.533 61 I HA 0.437 4.607 4.170 0.000 0.000 0.290 61 I C -0.830 175.359 176.117 0.120 0.000 1.056 61 I CA -1.145 60.212 61.300 0.094 0.000 1.057 61 I CB 2.481 40.564 38.000 0.139 0.000 1.240 61 I HN 0.388 nan 8.210 nan 0.000 0.423 62 V N 6.910 126.876 119.914 0.088 0.000 2.398 62 V HA 0.535 4.655 4.120 0.000 0.000 0.286 62 V C -0.114 176.040 176.094 0.100 0.000 1.026 62 V CA -0.519 61.830 62.300 0.082 0.000 0.868 62 V CB 1.571 33.424 31.823 0.050 0.000 0.982 62 V HN 0.510 nan 8.190 nan 0.000 0.443 63 I N 0.496 121.130 120.570 0.106 0.000 2.608 63 I HA 0.613 4.783 4.170 0.000 0.000 0.295 63 I C -0.453 175.702 176.117 0.063 0.000 1.049 63 I CA -0.742 60.621 61.300 0.106 0.000 1.063 63 I CB 2.051 40.136 38.000 0.142 0.000 1.248 63 I HN 0.453 nan 8.210 nan 0.000 0.424 64 D N 4.953 125.384 120.400 0.052 0.000 2.382 64 D HA -0.043 4.597 4.640 0.000 0.000 0.245 64 D C 0.759 177.076 176.300 0.028 0.000 1.120 64 D CA 0.026 54.047 54.000 0.034 0.000 0.890 64 D CB 1.408 42.226 40.800 0.029 0.000 1.201 64 D HN 0.814 nan 8.370 nan 0.000 0.433 65 D N 1.252 121.662 120.400 0.017 0.000 2.310 65 D HA -0.180 4.460 4.640 0.000 0.000 0.212 65 D C 1.374 177.678 176.300 0.006 0.000 0.965 65 D CA 0.560 54.565 54.000 0.008 0.000 0.879 65 D CB -0.124 40.677 40.800 0.003 0.000 0.921 65 D HN 0.318 nan 8.370 nan 0.000 0.510 66 S N 0.469 116.176 115.700 0.011 0.000 2.469 66 S HA -0.096 4.374 4.470 0.000 0.000 0.238 66 S C 1.563 176.170 174.600 0.012 0.000 0.998 66 S CA 0.329 58.535 58.200 0.009 0.000 0.957 66 S CB -0.135 63.071 63.200 0.011 0.000 0.764 66 S HN 0.063 nan 8.310 nan 0.000 0.514 67 K N 1.097 121.508 120.400 0.018 0.000 2.404 67 K HA 0.343 4.663 4.320 0.000 0.000 0.194 67 K C -0.313 176.293 176.600 0.010 0.000 1.023 67 K CA 0.043 56.344 56.287 0.024 0.000 1.094 67 K CB 0.459 32.988 32.500 0.048 0.000 0.841 67 K HN 0.321 nan 8.250 nan 0.000 0.523 68 V N 1.898 121.810 119.914 -0.004 0.000 2.448 68 V HA 0.269 4.389 4.120 0.000 0.000 0.295 68 V C 1.408 177.488 176.094 -0.023 0.000 1.025 68 V CA -0.458 61.827 62.300 -0.025 0.000 0.859 68 V CB 1.751 33.553 31.823 -0.035 0.000 0.988 68 V HN -0.004 nan 8.190 nan 0.000 0.431 69 I N 2.858 123.411 120.570 -0.028 0.000 2.400 69 I HA 0.047 4.217 4.170 0.000 0.000 0.248 69 I C 0.957 177.057 176.117 -0.028 0.000 1.109 69 I CA 1.083 62.369 61.300 -0.023 0.000 1.425 69 I CB 0.270 38.257 38.000 -0.021 0.000 1.094 69 I HN 0.794 nan 8.210 nan 0.000 0.425 70 T N -0.903 113.628 114.554 -0.039 0.000 2.894 70 T HA 0.655 5.005 4.350 0.000 0.000 0.309 70 T C -0.796 173.873 174.700 -0.052 0.000 1.208 70 T CA -0.637 61.439 62.100 -0.040 0.000 1.016 70 T CB 2.384 71.228 68.868 -0.038 0.000 1.192 70 T HN -0.050 nan 8.240 nan 0.000 0.491 71 I N 1.578 122.119 120.570 -0.048 0.000 2.466 71 I HA 0.651 4.821 4.170 0.000 0.000 0.289 71 I C -0.297 175.788 176.117 -0.053 0.000 1.026 71 I CA -0.698 60.568 61.300 -0.057 0.000 1.078 71 I CB 2.248 40.216 38.000 -0.053 0.000 1.249 71 I HN 0.860 nan 8.210 nan 0.000 0.429 72 T N 3.422 117.939 114.554 -0.062 0.000 2.956 72 T HA 0.403 4.753 4.350 0.000 0.000 0.312 72 T C -0.757 173.904 174.700 -0.065 0.000 1.151 72 T CA -0.549 61.518 62.100 -0.056 0.000 1.024 72 T CB 1.406 70.243 68.868 -0.052 0.000 1.140 72 T HN 0.613 nan 8.240 nan 0.000 0.473 73 S N 5.503 121.169 115.700 -0.057 0.000 2.489 73 S HA 0.616 5.086 4.470 0.000 0.000 0.277 73 S C -2.315 172.248 174.600 -0.061 0.000 1.230 73 S CA -1.091 57.071 58.200 -0.062 0.000 1.053 73 S CB 0.483 63.653 63.200 -0.049 0.000 0.955 73 S HN 0.713 nan 8.310 nan 0.000 0.488 74 P HA 0.232 nan 4.420 nan 0.000 0.272 74 P C -0.458 176.813 177.300 -0.048 0.000 1.223 74 P CA -0.556 62.503 63.100 -0.068 0.000 0.784 74 P CB 0.561 32.206 31.700 -0.092 0.000 0.923 75 K N 0.354 120.732 120.400 -0.037 0.000 2.380 75 K HA 0.123 4.443 4.320 0.000 0.000 0.267 75 K C 1.740 178.327 176.600 -0.021 0.000 0.990 75 K CA 0.801 57.073 56.287 -0.026 0.000 0.946 75 K CB -0.151 32.337 32.500 -0.020 0.000 0.937 75 K HN 0.535 nan 8.250 nan 0.000 0.491 76 D N 2.173 122.564 120.400 -0.015 0.000 2.104 76 D HA -0.213 4.427 4.640 0.000 0.000 0.194 76 D C 1.324 177.623 176.300 -0.002 0.000 0.994 76 D CA 1.806 55.801 54.000 -0.008 0.000 0.830 76 D CB -0.424 40.373 40.800 -0.006 0.000 0.959 76 D HN 0.604 nan 8.370 nan 0.000 0.452 77 D N -0.246 120.152 120.400 -0.002 0.000 2.182 77 D HA -0.075 4.565 4.640 0.000 0.000 0.201 77 D C 2.132 178.436 176.300 0.007 0.000 0.986 77 D CA 0.475 54.476 54.000 0.003 0.000 0.847 77 D CB -0.215 40.585 40.800 0.001 0.000 0.942 77 D HN 0.614 nan 8.370 nan 0.000 0.467 78 I N 0.138 120.708 120.570 -0.000 0.000 2.406 78 I HA -0.148 4.022 4.170 0.000 0.000 0.249 78 I C 2.193 178.323 176.117 0.023 0.000 1.122 78 I CA 0.485 61.786 61.300 0.001 0.000 1.431 78 I CB -0.094 37.892 38.000 -0.022 0.000 1.087 78 I HN -0.039 nan 8.210 nan 0.000 0.424 79 I N 1.568 122.145 120.570 0.011 0.000 2.226 79 I HA -0.289 3.881 4.170 0.000 0.000 0.245 79 I C 3.144 179.313 176.117 0.086 0.000 1.100 79 I CA 1.720 63.041 61.300 0.036 0.000 1.374 79 I CB -0.792 37.211 38.000 0.004 0.000 1.057 79 I HN 0.171 nan 8.210 nan 0.000 0.413 80 K N 1.149 121.578 120.400 0.048 0.000 2.009 80 K HA -0.225 4.095 4.320 0.000 0.000 0.210 80 K C 2.246 178.875 176.600 0.047 0.000 1.049 80 K CA 2.231 58.542 56.287 0.041 0.000 0.929 80 K CB -1.622 30.890 32.500 0.021 0.000 0.714 80 K HN 0.586 nan 8.250 nan 0.000 0.440 81 S N -0.600 115.132 115.700 0.053 0.000 2.368 81 S HA -0.196 4.274 4.470 0.000 0.000 0.225 81 S C 2.101 176.749 174.600 0.080 0.000 1.030 81 S CA 1.412 59.654 58.200 0.070 0.000 0.999 81 S CB -0.778 62.462 63.200 0.066 0.000 0.844 81 S HN 0.630 nan 8.310 nan 0.000 0.459 82 Y N 3.073 123.328 120.300 -0.076 0.000 2.145 82 Y HA -0.127 4.423 4.550 -0.000 0.000 0.286 82 Y C 2.921 178.766 175.900 -0.090 0.000 1.145 82 Y CA 2.315 60.323 58.100 -0.154 0.000 1.148 82 Y CB -1.064 37.315 38.460 -0.135 0.000 0.981 82 Y HN 0.418 nan 8.280 nan 0.000 0.507 83 E N 0.061 120.306 120.200 0.074 0.000 2.058 83 E HA -0.235 4.115 4.350 0.000 0.000 0.194 83 E C 2.221 178.771 176.600 -0.085 0.000 0.997 83 E CA 2.031 58.437 56.400 0.010 0.000 0.801 83 E CB -1.461 28.279 29.700 0.067 0.000 0.746 83 E HN 0.673 nan 8.360 nan 0.000 0.450 84 S N -0.451 115.212 115.700 -0.062 0.000 2.447 84 S HA -0.128 4.342 4.470 0.000 0.000 0.233 84 S C 1.754 176.253 174.600 -0.169 0.000 1.006 84 S CA 1.228 59.373 58.200 -0.091 0.000 0.957 84 S CB -0.499 62.660 63.200 -0.070 0.000 0.773 84 S HN 0.705 nan 8.310 nan 0.000 0.507 85 H N 2.274 121.171 119.070 -0.289 0.000 2.562 85 H HA 0.244 4.800 4.556 0.000 0.000 0.274 85 H C 0.488 175.605 175.328 -0.350 0.000 1.038 85 H CA 1.089 56.908 56.048 -0.381 0.000 1.161 85 H CB -0.124 29.212 29.762 -0.711 0.000 1.318 85 H HN 0.709 nan 8.280 nan 0.000 0.617 86 T N 0.000 114.440 114.554 -0.190 0.000 3.816 86 T HA 0.000 4.350 4.350 0.000 0.000 0.228 86 T CA 0.000 62.026 62.100 -0.124 0.000 1.349 86 T CB 0.000 68.760 68.868 -0.181 0.000 0.612 86 T HN 0.000 nan 8.240 nan 0.000 0.658