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 3lh2_1_T DATA FIRST_RESID 7 DATA SEQUENCE LTEYTLQANW FDITGILWLL GQVDGKIINS DVQAFVLLRV ALPAAKVAEF DATA SEQUENCE SAKLADFSGG SLQLLAI 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.876 176.870 0.010 0.000 1.165 7 L CA 0.000 54.853 54.840 0.022 0.000 0.813 7 L CB 0.000 42.068 42.059 0.015 0.000 0.961 8 T N 1.723 116.295 114.554 0.031 0.000 2.882 8 T HA 0.516 4.866 4.350 0.002 0.000 0.287 8 T C 0.074 174.696 174.700 -0.128 0.000 0.992 8 T CA -0.553 61.511 62.100 -0.059 0.000 1.076 8 T CB 1.350 70.195 68.868 -0.038 0.000 0.961 8 T HN 0.384 nan 8.240 nan 0.000 0.490 9 E N 1.248 121.279 120.200 -0.282 0.000 2.319 9 E HA 0.467 4.818 4.350 0.002 0.000 0.268 9 E C -1.201 175.070 176.600 -0.550 0.000 1.050 9 E CA -0.427 55.828 56.400 -0.242 0.000 0.878 9 E CB 0.938 30.551 29.700 -0.145 0.000 1.066 9 E HN 0.571 nan 8.360 nan 0.000 0.406 10 Y N -0.718 119.583 120.300 0.002 0.000 2.609 10 Y HA 0.241 4.792 4.550 0.001 0.000 0.336 10 Y C 0.096 176.001 175.900 0.007 0.000 1.129 10 Y CA -0.886 57.216 58.100 0.004 0.000 1.040 10 Y CB 2.188 40.649 38.460 0.002 0.000 1.310 10 Y HN 0.528 nan 8.280 nan 0.000 0.460 11 T N -0.170 114.489 114.554 0.177 0.000 2.940 11 T HA 0.841 5.192 4.350 0.002 0.000 0.288 11 T C -1.716 173.041 174.700 0.095 0.000 1.045 11 T CA -0.783 61.381 62.100 0.106 0.000 1.018 11 T CB 2.041 70.952 68.868 0.072 0.000 1.151 11 T HN 0.521 nan 8.240 nan 0.000 0.529 12 L N 0.794 122.059 121.223 0.070 0.000 2.676 12 L HA 0.421 4.762 4.340 0.002 0.000 0.262 12 L C -0.951 175.950 176.870 0.052 0.000 0.932 12 L CA -0.308 54.564 54.840 0.053 0.000 0.932 12 L CB 2.189 44.276 42.059 0.046 0.000 1.355 12 L HN 0.968 nan 8.230 nan 0.000 0.421 13 Q N 3.228 123.053 119.800 0.042 0.000 2.257 13 Q HA 0.872 5.213 4.340 0.002 0.000 0.255 13 Q C -1.258 174.773 176.000 0.051 0.000 0.920 13 Q CA -0.290 55.543 55.803 0.051 0.000 0.927 13 Q CB 1.677 30.427 28.738 0.019 0.000 1.229 13 Q HN 0.851 nan 8.270 nan 0.000 0.433 14 A N 3.304 126.169 122.820 0.074 0.000 2.574 14 A HA 0.418 4.738 4.320 0.002 0.000 0.297 14 A C -1.179 176.473 177.584 0.113 0.000 1.062 14 A CA -0.938 51.144 52.037 0.076 0.000 0.686 14 A CB 1.173 20.205 19.000 0.053 0.000 1.285 14 A HN 0.973 nan 8.150 nan 0.000 0.403 15 N N 0.176 118.955 118.700 0.131 0.000 2.482 15 N HA 0.147 4.888 4.740 0.002 0.000 0.260 15 N C 0.565 176.208 175.510 0.221 0.000 1.236 15 N CA -0.018 53.151 53.050 0.198 0.000 0.938 15 N CB 0.444 39.061 38.487 0.218 0.000 1.128 15 N HN 0.801 nan 8.380 nan 0.000 0.448 16 W N 2.423 123.749 121.300 0.043 0.000 2.342 16 W HA -0.088 4.572 4.660 0.001 0.000 0.297 16 W C 0.878 177.324 176.519 -0.121 0.000 1.213 16 W CA 1.021 58.316 57.345 -0.083 0.000 1.251 16 W CB -0.341 28.995 29.460 -0.207 0.000 1.136 16 W HN 0.632 nan 8.180 nan 0.000 0.526 17 F N 0.299 120.349 119.950 0.166 0.000 2.641 17 F HA -0.124 4.404 4.527 0.001 0.000 0.298 17 F C 1.766 177.500 175.800 -0.108 0.000 1.146 17 F CA 1.266 59.265 58.000 -0.002 0.000 1.464 17 F CB -0.294 38.781 39.000 0.125 0.000 1.101 17 F HN -0.180 nan 8.300 nan 0.000 0.585 18 D N -0.692 119.735 120.400 0.045 0.000 2.389 18 D HA 0.054 4.695 4.640 0.002 0.000 0.206 18 D C 2.398 178.657 176.300 -0.068 0.000 1.055 18 D CA 0.344 54.346 54.000 0.003 0.000 0.856 18 D CB 0.243 41.068 40.800 0.042 0.000 0.957 18 D HN 0.102 nan 8.370 nan 0.000 0.509 19 I N 1.585 122.054 120.570 -0.169 0.000 2.179 19 I HA -0.212 3.959 4.170 0.002 0.000 0.242 19 I C 2.584 178.618 176.117 -0.138 0.000 1.088 19 I CA 1.417 62.616 61.300 -0.168 0.000 1.357 19 I CB -1.559 36.276 38.000 -0.274 0.000 1.051 19 I HN 0.077 nan 8.210 nan 0.000 0.409 20 T N -1.337 113.097 114.554 -0.200 0.000 2.962 20 T HA -0.044 4.307 4.350 0.002 0.000 0.270 20 T C 1.994 176.690 174.700 -0.008 0.000 1.088 20 T CA 1.098 63.131 62.100 -0.112 0.000 1.127 20 T CB -0.920 67.855 68.868 -0.155 0.000 0.883 20 T HN 0.362 nan 8.240 nan 0.000 0.493 21 G N 1.485 110.273 108.800 -0.019 0.000 2.408 21 G HA2 0.011 3.972 3.960 0.002 0.000 0.217 21 G HA3 0.011 3.972 3.960 0.002 0.000 0.217 21 G C 1.492 176.474 174.900 0.137 0.000 1.150 21 G CA 0.603 45.732 45.100 0.049 0.000 0.776 21 G HN 0.579 nan 8.290 nan 0.000 0.542 22 I N -0.011 120.598 120.570 0.066 0.000 2.394 22 I HA -0.058 4.113 4.170 0.002 0.000 0.251 22 I C 2.495 178.652 176.117 0.067 0.000 1.136 22 I CA 0.232 61.569 61.300 0.062 0.000 1.425 22 I CB -0.103 37.913 38.000 0.026 0.000 1.079 22 I HN 0.132 nan 8.210 nan 0.000 0.425 23 L N 0.297 121.558 121.223 0.063 0.000 2.017 23 L HA -0.202 4.139 4.340 0.002 0.000 0.208 23 L C 2.237 179.166 176.870 0.099 0.000 1.073 23 L CA 1.844 56.718 54.840 0.057 0.000 0.745 23 L CB -0.879 41.202 42.059 0.037 0.000 0.894 23 L HN 0.347 nan 8.230 nan 0.000 0.432 24 W N 0.068 121.345 121.300 -0.038 0.000 2.332 24 W HA -0.252 4.409 4.660 0.001 0.000 0.321 24 W C 2.398 178.902 176.519 -0.024 0.000 1.219 24 W CA 2.325 59.652 57.345 -0.030 0.000 1.277 24 W CB -0.474 28.967 29.460 -0.031 0.000 1.161 24 W HN 0.110 nan 8.180 nan 0.000 0.476 25 L N -0.017 121.299 121.223 0.155 0.000 2.043 25 L HA -0.286 4.055 4.340 0.002 0.000 0.212 25 L C 2.489 179.267 176.870 -0.152 0.000 1.075 25 L CA 1.079 55.879 54.840 -0.066 0.000 0.752 25 L CB -1.131 40.986 42.059 0.097 0.000 0.891 25 L HN 0.114 nan 8.230 nan 0.000 0.432 26 L N 0.149 121.329 121.223 -0.071 0.000 2.042 26 L HA -0.157 4.184 4.340 0.002 0.000 0.210 26 L C 2.530 179.331 176.870 -0.115 0.000 1.076 26 L CA 2.165 56.964 54.840 -0.069 0.000 0.749 26 L CB -1.508 40.535 42.059 -0.027 0.000 0.893 26 L HN 0.218 nan 8.230 nan 0.000 0.432 27 G N -1.843 106.861 108.800 -0.160 0.000 2.432 27 G HA2 -0.236 3.725 3.960 0.002 0.000 0.219 27 G HA3 -0.236 3.725 3.960 0.002 0.000 0.219 27 G C 1.359 176.122 174.900 -0.228 0.000 1.135 27 G CA 0.249 45.242 45.100 -0.179 0.000 0.767 27 G HN 0.452 nan 8.290 nan 0.000 0.550 28 Q N -0.050 119.551 119.800 -0.332 0.000 2.291 28 Q HA -0.042 4.299 4.340 0.002 0.000 0.205 28 Q C 2.163 178.051 176.000 -0.186 0.000 0.970 28 Q CA 1.372 56.983 55.803 -0.319 0.000 0.876 28 Q CB -0.022 28.456 28.738 -0.434 0.000 0.935 28 Q HN 0.639 nan 8.270 nan 0.000 0.455 29 V N -4.610 115.217 119.914 -0.145 0.000 3.070 29 V HA 0.341 4.462 4.120 0.002 0.000 0.345 29 V C 0.258 176.311 176.094 -0.068 0.000 1.403 29 V CA 0.702 62.945 62.300 -0.094 0.000 1.155 29 V CB -0.472 31.302 31.823 -0.081 0.000 1.140 29 V HN 0.253 nan 8.190 nan 0.000 0.505 30 D N -1.027 119.328 120.400 -0.074 0.000 2.837 30 D HA -0.068 4.573 4.640 0.002 0.000 0.230 30 D C 0.828 177.108 176.300 -0.033 0.000 1.152 30 D CA 1.392 55.361 54.000 -0.051 0.000 0.736 30 D CB -1.498 39.279 40.800 -0.039 0.000 1.084 30 D HN 1.572 nan 8.370 nan 0.000 0.429 31 G N -0.915 107.864 108.800 -0.037 0.000 2.552 31 G HA2 0.819 4.780 3.960 0.002 0.000 0.324 31 G HA3 0.819 4.780 3.960 0.002 0.000 0.324 31 G C 0.018 174.911 174.900 -0.013 0.000 1.217 31 G CA 0.019 45.111 45.100 -0.014 0.000 0.989 31 G HN 1.216 nan 8.290 nan 0.000 0.490 32 K N -0.778 119.624 120.400 0.004 0.000 2.562 32 K HA 0.403 4.724 4.320 0.002 0.000 0.267 32 K C -1.255 175.354 176.600 0.016 0.000 0.938 32 K CA -0.932 55.358 56.287 0.004 0.000 0.840 32 K CB 1.767 34.268 32.500 0.001 0.000 1.390 32 K HN 0.343 nan 8.250 nan 0.000 0.428 33 I N 2.975 123.554 120.570 0.014 0.000 2.581 33 I HA -0.012 4.159 4.170 0.002 0.000 0.285 33 I C 1.765 177.893 176.117 0.019 0.000 1.129 33 I CA 0.216 61.528 61.300 0.020 0.000 1.397 33 I CB 0.900 38.910 38.000 0.016 0.000 1.399 33 I HN 0.814 nan 8.210 nan 0.000 0.537 34 I N 5.458 126.041 120.570 0.022 0.000 2.703 34 I HA 0.088 4.259 4.170 0.002 0.000 0.259 34 I C 0.960 177.087 176.117 0.017 0.000 1.151 34 I CA 1.110 62.420 61.300 0.017 0.000 1.470 34 I CB -0.473 37.536 38.000 0.015 0.000 1.112 34 I HN 0.821 nan 8.210 nan 0.000 0.437 35 N N -0.236 118.477 118.700 0.022 0.000 2.504 35 N HA 0.426 5.167 4.740 0.002 0.000 0.268 35 N C -1.146 174.382 175.510 0.031 0.000 1.184 35 N CA 0.407 53.472 53.050 0.024 0.000 0.875 35 N CB 1.819 40.319 38.487 0.021 0.000 1.630 35 N HN 0.503 nan 8.380 nan 0.000 0.486 36 S N 1.160 116.880 115.700 0.033 0.000 2.634 36 S HA 0.698 5.169 4.470 0.002 0.000 0.296 36 S C -1.391 173.235 174.600 0.044 0.000 1.104 36 S CA -0.509 57.717 58.200 0.043 0.000 0.920 36 S CB 2.551 65.779 63.200 0.046 0.000 1.111 36 S HN 0.639 nan 8.310 nan 0.000 0.493 37 D N -0.303 120.130 120.400 0.055 0.000 2.787 37 D HA 0.414 5.055 4.640 0.002 0.000 0.215 37 D C -1.676 174.661 176.300 0.062 0.000 1.246 37 D CA -0.337 53.692 54.000 0.049 0.000 0.798 37 D CB 1.907 42.732 40.800 0.042 0.000 1.649 37 D HN 0.510 nan 8.370 nan 0.000 0.507 38 V N 3.625 123.566 119.914 0.046 0.000 2.472 38 V HA 0.615 4.736 4.120 0.002 0.000 0.290 38 V C -0.026 176.069 176.094 0.002 0.000 1.037 38 V CA -0.354 61.975 62.300 0.048 0.000 0.908 38 V CB 1.601 33.447 31.823 0.039 0.000 0.985 38 V HN 0.526 nan 8.190 nan 0.000 0.454 39 Q N 1.760 121.556 119.800 -0.007 0.000 2.416 39 Q HA 0.743 5.084 4.340 0.002 0.000 0.281 39 Q C -1.052 174.797 176.000 -0.250 0.000 1.067 39 Q CA -0.746 54.950 55.803 -0.179 0.000 0.809 39 Q CB 2.838 31.395 28.738 -0.303 0.000 1.418 39 Q HN 0.862 nan 8.270 nan 0.000 0.411 40 A N 1.810 124.407 122.820 -0.371 0.000 2.317 40 A HA 0.841 5.162 4.320 0.002 0.000 0.327 40 A C -1.321 175.975 177.584 -0.480 0.000 1.178 40 A CA -0.214 51.671 52.037 -0.254 0.000 0.817 40 A CB 0.357 19.286 19.000 -0.117 0.000 1.189 40 A HN 0.523 nan 8.150 nan 0.000 0.489 41 F N 0.786 120.756 119.950 0.032 0.000 2.593 41 F HA 0.523 5.051 4.527 0.002 0.000 0.320 41 F C 0.057 175.878 175.800 0.036 0.000 1.060 41 F CA -0.927 57.094 58.000 0.035 0.000 0.940 41 F CB 2.154 41.177 39.000 0.038 0.000 1.268 41 F HN 0.277 nan 8.300 nan 0.000 0.475 42 V N 3.679 123.736 119.914 0.238 0.000 2.432 42 V HA 0.285 4.406 4.120 0.002 0.000 0.275 42 V C -0.046 176.137 176.094 0.147 0.000 1.043 42 V CA -0.618 61.773 62.300 0.152 0.000 0.925 42 V CB 1.031 32.921 31.823 0.112 0.000 0.985 42 V HN 0.464 nan 8.190 nan 0.000 0.466 43 L N 5.907 127.196 121.223 0.110 0.000 2.292 43 L HA 0.484 4.825 4.340 0.002 0.000 0.284 43 L C -0.651 176.258 176.870 0.064 0.000 1.065 43 L CA -0.578 54.309 54.840 0.078 0.000 0.806 43 L CB 1.299 43.395 42.059 0.062 0.000 1.175 43 L HN 0.365 nan 8.230 nan 0.000 0.431 44 L N 3.900 125.159 121.223 0.060 0.000 2.334 44 L HA 0.507 4.848 4.340 0.002 0.000 0.276 44 L C -0.076 176.821 176.870 0.044 0.000 1.014 44 L CA -0.224 54.649 54.840 0.055 0.000 0.815 44 L CB 1.671 43.772 42.059 0.070 0.000 1.268 44 L HN 0.499 nan 8.230 nan 0.000 0.428 45 R N 2.693 123.213 120.500 0.033 0.000 2.360 45 R HA 0.744 5.085 4.340 0.002 0.000 0.318 45 R C -1.282 175.025 176.300 0.012 0.000 0.950 45 R CA -0.501 55.612 56.100 0.023 0.000 0.837 45 R CB 1.196 31.505 30.300 0.016 0.000 1.165 45 R HN 0.525 nan 8.270 nan 0.000 0.458 46 V N 0.712 120.630 119.914 0.008 0.000 2.919 46 V HA 0.976 5.097 4.120 0.002 0.000 0.316 46 V C -0.656 175.409 176.094 -0.049 0.000 1.077 46 V CA -1.009 61.276 62.300 -0.025 0.000 0.977 46 V CB 1.808 33.614 31.823 -0.028 0.000 1.039 46 V HN 0.823 nan 8.190 nan 0.000 0.441 47 A N 4.250 127.021 122.820 -0.082 0.000 2.374 47 A HA 0.954 5.275 4.320 0.002 0.000 0.305 47 A C -0.751 176.753 177.584 -0.132 0.000 1.053 47 A CA -0.573 51.414 52.037 -0.083 0.000 0.726 47 A CB 1.318 20.284 19.000 -0.057 0.000 1.229 47 A HN 2.014 nan 8.150 nan 0.000 0.431 48 L N -0.037 121.106 121.223 -0.133 0.000 2.479 48 L HA 0.902 5.243 4.340 0.002 0.000 0.255 48 L C -2.895 173.918 176.870 -0.095 0.000 1.026 48 L CA -2.205 52.541 54.840 -0.157 0.000 0.842 48 L CB 1.187 43.075 42.059 -0.284 0.000 1.444 48 L HN 0.368 nan 8.230 nan 0.000 0.409 49 P HA 0.301 nan 4.420 nan 0.000 0.271 49 P C 0.519 177.799 177.300 -0.033 0.000 1.216 49 P CA -0.099 62.973 63.100 -0.047 0.000 0.771 49 P CB 1.520 33.196 31.700 -0.039 0.000 0.864 50 A N 3.528 126.337 122.820 -0.019 0.000 1.917 50 A HA -0.184 4.136 4.320 0.002 0.000 0.219 50 A C 2.133 179.719 177.584 0.003 0.000 1.182 50 A CA 2.053 54.087 52.037 -0.005 0.000 0.633 50 A CB -1.488 17.511 19.000 -0.002 0.000 0.819 50 A HN 0.600 nan 8.150 nan 0.000 0.448 51 A N -0.728 122.092 122.820 -0.001 0.000 2.042 51 A HA -0.201 4.120 4.320 0.002 0.000 0.222 51 A C 1.998 179.590 177.584 0.014 0.000 1.167 51 A CA 1.929 53.969 52.037 0.005 0.000 0.649 51 A CB -0.292 18.708 19.000 0.001 0.000 0.809 51 A HN 0.519 nan 8.150 nan 0.000 0.457 52 K N -0.951 119.456 120.400 0.011 0.000 2.355 52 K HA 0.227 4.548 4.320 0.002 0.000 0.198 52 K C 1.521 178.164 176.600 0.071 0.000 1.039 52 K CA 0.362 56.666 56.287 0.029 0.000 1.075 52 K CB 0.320 32.824 32.500 0.007 0.000 0.870 52 K HN 0.293 nan 8.250 nan 0.000 0.540 53 V N 2.105 122.056 119.914 0.063 0.000 2.278 53 V HA -0.344 3.777 4.120 0.002 0.000 0.251 53 V C 2.488 178.666 176.094 0.141 0.000 1.062 53 V CA 2.446 64.817 62.300 0.117 0.000 1.038 53 V CB -0.684 31.185 31.823 0.077 0.000 0.646 53 V HN 0.350 nan 8.190 nan 0.000 0.447 54 A N -0.821 122.050 122.820 0.085 0.000 1.883 54 A HA -0.314 4.007 4.320 0.002 0.000 0.217 54 A C 2.290 179.917 177.584 0.072 0.000 1.186 54 A CA 2.209 54.285 52.037 0.065 0.000 0.624 54 A CB -0.614 18.412 19.000 0.043 0.000 0.822 54 A HN 0.644 nan 8.150 nan 0.000 0.444 55 E N -1.342 118.908 120.200 0.083 0.000 2.058 55 E HA -0.222 4.129 4.350 0.002 0.000 0.194 55 E C 1.834 178.502 176.600 0.113 0.000 0.997 55 E CA 1.448 57.898 56.400 0.083 0.000 0.801 55 E CB -0.267 29.482 29.700 0.081 0.000 0.746 55 E HN 0.660 nan 8.360 nan 0.000 0.450 56 F N 0.402 120.351 119.950 -0.001 0.000 2.171 56 F HA -0.189 4.339 4.527 0.001 0.000 0.300 56 F C 2.617 178.419 175.800 0.004 0.000 1.090 56 F CA 1.486 59.482 58.000 -0.006 0.000 1.293 56 F CB -0.175 38.819 39.000 -0.011 0.000 1.013 56 F HN 0.004 nan 8.300 nan 0.000 0.486 57 S N -0.036 115.661 115.700 -0.005 0.000 2.368 57 S HA -0.146 4.324 4.470 0.002 0.000 0.224 57 S C 2.228 176.768 174.600 -0.101 0.000 1.029 57 S CA 1.101 59.248 58.200 -0.087 0.000 0.988 57 S CB -0.630 62.580 63.200 0.017 0.000 0.838 57 S HN 0.493 nan 8.310 nan 0.000 0.462 58 A N 0.797 123.589 122.820 -0.046 0.000 1.930 58 A HA -0.008 4.313 4.320 0.002 0.000 0.217 58 A C 2.109 179.667 177.584 -0.043 0.000 1.175 58 A CA 1.477 53.497 52.037 -0.029 0.000 0.627 58 A CB -0.422 18.577 19.000 -0.001 0.000 0.815 58 A HN 0.560 nan 8.150 nan 0.000 0.443 59 K N -1.066 119.291 120.400 -0.072 0.000 2.296 59 K HA 0.077 4.398 4.320 0.002 0.000 0.200 59 K C 1.610 178.158 176.600 -0.087 0.000 1.048 59 K CA 0.392 56.642 56.287 -0.061 0.000 0.966 59 K CB -0.113 32.353 32.500 -0.056 0.000 0.754 59 K HN 0.289 nan 8.250 nan 0.000 0.466 60 L N 0.689 121.778 121.223 -0.223 0.000 2.056 60 L HA -0.073 4.268 4.340 0.002 0.000 0.207 60 L C 2.138 179.008 176.870 0.000 0.000 1.078 60 L CA 1.584 56.312 54.840 -0.185 0.000 0.749 60 L CB -0.840 40.987 42.059 -0.387 0.000 0.901 60 L HN 0.107 nan 8.230 nan 0.000 0.433 61 A N -0.757 122.044 122.820 -0.031 0.000 1.855 61 A HA -0.203 4.118 4.320 0.002 0.000 0.215 61 A C 2.006 179.599 177.584 0.014 0.000 1.191 61 A CA 1.799 53.833 52.037 -0.006 0.000 0.613 61 A CB -0.739 18.252 19.000 -0.016 0.000 0.829 61 A HN 0.411 nan 8.150 nan 0.000 0.442 62 D N -0.897 119.517 120.400 0.024 0.000 2.104 62 D HA -0.168 4.473 4.640 0.002 0.000 0.194 62 D C 1.604 177.939 176.300 0.059 0.000 0.994 62 D CA 1.498 55.518 54.000 0.033 0.000 0.830 62 D CB -0.546 40.276 40.800 0.037 0.000 0.959 62 D HN 0.471 nan 8.370 nan 0.000 0.452 63 F N 1.461 121.381 119.950 -0.050 0.000 2.202 63 F HA -0.176 4.352 4.527 0.001 0.000 0.301 63 F C 2.008 177.790 175.800 -0.029 0.000 1.082 63 F CA 1.740 59.716 58.000 -0.040 0.000 1.313 63 F CB -0.023 38.944 39.000 -0.056 0.000 1.024 63 F HN -0.033 nan 8.300 nan 0.000 0.495 64 S N -1.082 114.538 115.700 -0.133 0.000 2.578 64 S HA 0.366 4.837 4.470 0.002 0.000 0.231 64 S C 1.394 175.918 174.600 -0.127 0.000 0.994 64 S CA 0.119 58.190 58.200 -0.215 0.000 0.956 64 S CB -0.151 63.034 63.200 -0.025 0.000 0.870 64 S HN 0.830 nan 8.310 nan 0.000 0.494 65 G N 0.928 109.672 108.800 -0.094 0.000 2.283 65 G HA2 0.057 4.018 3.960 0.002 0.000 0.280 65 G HA3 0.057 4.018 3.960 0.002 0.000 0.280 65 G C 1.121 176.000 174.900 -0.036 0.000 1.029 65 G CA 0.453 45.517 45.100 -0.060 0.000 0.840 65 G HN 1.875 nan 8.290 nan 0.000 0.505 66 G N -1.773 107.012 108.800 -0.025 0.000 2.217 66 G HA2 -0.098 3.863 3.960 0.002 0.000 0.246 66 G HA3 -0.098 3.863 3.960 0.002 0.000 0.246 66 G C 1.898 176.791 174.900 -0.011 0.000 0.990 66 G CA 1.556 46.647 45.100 -0.014 0.000 0.627 66 G HN 2.213 nan 8.290 nan 0.000 0.522 67 S N -0.004 115.689 115.700 -0.012 0.000 2.348 67 S HA 0.242 4.713 4.470 0.002 0.000 0.221 67 S C 1.262 175.862 174.600 -0.001 0.000 1.033 67 S CA 1.133 59.331 58.200 -0.003 0.000 1.010 67 S CB -0.121 63.081 63.200 0.004 0.000 0.891 67 S HN 0.668 nan 8.310 nan 0.000 0.442 68 L N 2.295 123.524 121.223 0.010 0.000 2.506 68 L HA 0.286 4.627 4.340 0.002 0.000 0.281 68 L C 0.358 177.226 176.870 -0.004 0.000 1.228 68 L CA 1.034 55.882 54.840 0.014 0.000 0.850 68 L CB -0.278 41.806 42.059 0.042 0.000 1.110 68 L HN 0.508 nan 8.230 nan 0.000 0.496 69 Q N 2.459 122.255 119.800 -0.006 0.000 2.269 69 Q HA 0.307 4.648 4.340 0.002 0.000 0.263 69 Q C -1.382 174.623 176.000 0.008 0.000 0.983 69 Q CA -0.870 54.929 55.803 -0.006 0.000 0.777 69 Q CB 2.275 31.006 28.738 -0.012 0.000 1.273 69 Q HN 0.358 nan 8.270 nan 0.000 0.440 70 L N 4.861 126.095 121.223 0.019 0.000 2.312 70 L HA 0.346 4.687 4.340 0.002 0.000 0.287 70 L C -1.341 175.556 176.870 0.045 0.000 1.091 70 L CA 0.221 55.093 54.840 0.053 0.000 0.846 70 L CB 0.202 42.313 42.059 0.086 0.000 1.219 70 L HN 0.511 nan 8.230 nan 0.000 0.439 71 L N 5.151 126.396 121.223 0.036 0.000 2.282 71 L HA 0.632 4.973 4.340 0.002 0.000 0.288 71 L C 0.689 177.575 176.870 0.028 0.000 1.033 71 L CA -0.576 54.279 54.840 0.025 0.000 0.807 71 L CB 1.376 43.442 42.059 0.013 0.000 1.209 71 L HN 0.695 nan 8.230 nan 0.000 0.423 72 A N 4.840 127.675 122.820 0.025 0.000 2.346 72 A HA 0.603 4.924 4.320 0.002 0.000 0.252 72 A C 0.104 177.697 177.584 0.015 0.000 1.089 72 A CA -0.277 51.772 52.037 0.021 0.000 0.797 72 A CB 0.344 19.355 19.000 0.019 0.000 1.047 72 A HN 0.655 nan 8.150 nan 0.000 0.494 73 I N 0.000 120.577 120.570 0.012 0.000 2.984 73 I HA 0.000 4.171 4.170 0.002 0.000 0.288 73 I CA 0.000 61.305 61.300 0.009 0.000 1.566 73 I CB 0.000 38.005 38.000 0.008 0.000 1.214 73 I HN 0.000 nan 8.210 nan 0.000 0.494