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_V DATA FIRST_RESID 7 DATA SEQUENCE LTEYTLQANW FDITGILWLL GQVDGKIINS DVQAFVLLRV ALPAAKVAEF DATA SEQUENCE SAKLADFSGG SLQLLAIE 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 0.000 176.879 176.870 0.014 0.000 1.165 7 L CA 0.000 54.851 54.840 0.018 0.000 0.813 7 L CB 0.000 42.065 42.059 0.011 0.000 0.961 8 T N 1.302 115.878 114.554 0.037 0.000 2.926 8 T HA 0.335 4.685 4.350 -0.001 0.000 0.307 8 T C 0.064 174.746 174.700 -0.030 0.000 1.059 8 T CA -0.143 61.945 62.100 -0.021 0.000 1.122 8 T CB 0.761 69.655 68.868 0.043 0.000 0.972 8 T HN 0.432 nan 8.240 nan 0.000 0.545 9 E N 0.886 120.949 120.200 -0.228 0.000 2.195 9 E HA 0.526 4.876 4.350 -0.001 0.000 0.271 9 E C -1.208 175.131 176.600 -0.435 0.000 0.923 9 E CA -0.659 55.647 56.400 -0.158 0.000 0.790 9 E CB 1.342 30.979 29.700 -0.104 0.000 1.155 9 E HN 0.563 nan 8.360 nan 0.000 0.402 10 Y N -0.600 119.700 120.300 -0.001 0.000 2.638 10 Y HA 0.359 4.908 4.550 -0.001 0.000 0.339 10 Y C 0.285 176.187 175.900 0.004 0.000 1.084 10 Y CA -0.991 57.109 58.100 0.001 0.000 1.068 10 Y CB 1.809 40.269 38.460 -0.000 0.000 1.294 10 Y HN 0.453 nan 8.280 nan 0.000 0.480 11 T N -0.269 114.387 114.554 0.170 0.000 2.940 11 T HA 0.784 5.133 4.350 -0.001 0.000 0.288 11 T C -1.581 173.176 174.700 0.095 0.000 1.033 11 T CA -0.720 61.442 62.100 0.103 0.000 1.033 11 T CB 1.850 70.760 68.868 0.070 0.000 1.079 11 T HN 0.421 nan 8.240 nan 0.000 0.496 12 L N 1.196 122.461 121.223 0.069 0.000 2.505 12 L HA 0.479 4.819 4.340 -0.001 0.000 0.266 12 L C -0.944 175.956 176.870 0.051 0.000 0.954 12 L CA -0.518 54.352 54.840 0.051 0.000 0.852 12 L CB 2.149 44.233 42.059 0.042 0.000 1.282 12 L HN 0.998 nan 8.230 nan 0.000 0.403 13 Q N 3.435 123.260 119.800 0.042 0.000 2.333 13 Q HA 0.874 5.213 4.340 -0.001 0.000 0.265 13 Q C -1.533 174.500 176.000 0.054 0.000 0.989 13 Q CA -0.470 55.364 55.803 0.053 0.000 0.842 13 Q CB 1.762 30.512 28.738 0.021 0.000 1.262 13 Q HN 0.849 nan 8.270 nan 0.000 0.451 14 A N 3.540 126.406 122.820 0.077 0.000 2.594 14 A HA 0.433 4.752 4.320 -0.001 0.000 0.295 14 A C -1.114 176.542 177.584 0.119 0.000 1.071 14 A CA -0.912 51.172 52.037 0.079 0.000 0.685 14 A CB 1.315 20.347 19.000 0.053 0.000 1.285 14 A HN 0.923 nan 8.150 nan 0.000 0.405 15 N N 0.570 119.353 118.700 0.138 0.000 2.395 15 N HA -0.048 4.691 4.740 -0.001 0.000 0.246 15 N C 0.621 176.267 175.510 0.227 0.000 1.246 15 N CA 0.488 53.662 53.050 0.207 0.000 0.879 15 N CB 0.222 38.839 38.487 0.217 0.000 1.098 15 N HN 0.765 nan 8.380 nan 0.000 0.444 16 W N 3.411 124.748 121.300 0.061 0.000 2.342 16 W HA -0.061 4.598 4.660 -0.002 0.000 0.297 16 W C 1.066 177.509 176.519 -0.127 0.000 1.213 16 W CA 1.004 58.307 57.345 -0.069 0.000 1.251 16 W CB -0.342 29.008 29.460 -0.183 0.000 1.136 16 W HN 0.619 nan 8.180 nan 0.000 0.526 17 F N 0.396 120.493 119.950 0.246 0.000 2.641 17 F HA -0.109 4.417 4.527 -0.001 0.000 0.298 17 F C 1.644 177.402 175.800 -0.070 0.000 1.146 17 F CA 1.175 59.219 58.000 0.074 0.000 1.464 17 F CB -0.341 38.764 39.000 0.176 0.000 1.101 17 F HN -0.179 nan 8.300 nan 0.000 0.585 18 D N -0.809 119.628 120.400 0.061 0.000 2.389 18 D HA 0.060 4.699 4.640 -0.001 0.000 0.206 18 D C 2.430 178.692 176.300 -0.064 0.000 1.055 18 D CA 0.339 54.349 54.000 0.017 0.000 0.856 18 D CB 0.205 41.038 40.800 0.054 0.000 0.957 18 D HN 0.080 nan 8.370 nan 0.000 0.509 19 I N 1.646 122.112 120.570 -0.173 0.000 2.179 19 I HA -0.222 3.947 4.170 -0.001 0.000 0.242 19 I C 2.530 178.556 176.117 -0.152 0.000 1.088 19 I CA 1.464 62.654 61.300 -0.183 0.000 1.357 19 I CB -1.458 36.359 38.000 -0.305 0.000 1.051 19 I HN 0.092 nan 8.210 nan 0.000 0.409 20 T N -1.132 113.293 114.554 -0.214 0.000 2.833 20 T HA -0.091 4.258 4.350 -0.001 0.000 0.269 20 T C 2.014 176.703 174.700 -0.018 0.000 1.054 20 T CA 1.232 63.257 62.100 -0.125 0.000 1.135 20 T CB -1.121 67.649 68.868 -0.162 0.000 0.869 20 T HN 0.377 nan 8.240 nan 0.000 0.466 21 G N 1.256 110.042 108.800 -0.024 0.000 2.422 21 G HA2 0.005 3.964 3.960 -0.001 0.000 0.218 21 G HA3 0.005 3.964 3.960 -0.001 0.000 0.218 21 G C 1.516 176.495 174.900 0.131 0.000 1.140 21 G CA 0.588 45.716 45.100 0.047 0.000 0.775 21 G HN 0.567 nan 8.290 nan 0.000 0.545 22 I N 0.220 120.826 120.570 0.061 0.000 2.202 22 I HA -0.161 4.008 4.170 -0.001 0.000 0.242 22 I C 2.900 179.056 176.117 0.066 0.000 1.091 22 I CA 0.666 62.000 61.300 0.056 0.000 1.368 22 I CB -0.435 37.575 38.000 0.017 0.000 1.058 22 I HN 0.194 nan 8.210 nan 0.000 0.410 23 L N 0.224 121.479 121.223 0.053 0.000 2.013 23 L HA -0.267 4.073 4.340 -0.001 0.000 0.212 23 L C 2.343 179.273 176.870 0.100 0.000 1.073 23 L CA 2.209 57.081 54.840 0.053 0.000 0.753 23 L CB -1.529 40.551 42.059 0.035 0.000 0.890 23 L HN 0.659 nan 8.230 nan 0.000 0.432 24 W N -0.085 121.192 121.300 -0.039 0.000 2.355 24 W HA -0.117 4.542 4.660 -0.002 0.000 0.309 24 W C 2.308 178.812 176.519 -0.024 0.000 1.206 24 W CA 2.152 59.479 57.345 -0.030 0.000 1.284 24 W CB -0.330 29.113 29.460 -0.030 0.000 1.145 24 W HN 0.266 nan 8.180 nan 0.000 0.502 25 L N -0.088 121.215 121.223 0.133 0.000 2.042 25 L HA -0.269 4.070 4.340 -0.001 0.000 0.210 25 L C 2.449 179.238 176.870 -0.135 0.000 1.076 25 L CA 0.990 55.798 54.840 -0.053 0.000 0.749 25 L CB -1.215 40.888 42.059 0.072 0.000 0.893 25 L HN 0.042 nan 8.230 nan 0.000 0.432 26 L N 0.286 121.468 121.223 -0.067 0.000 2.081 26 L HA -0.176 4.163 4.340 -0.001 0.000 0.212 26 L C 2.554 179.354 176.870 -0.116 0.000 1.080 26 L CA 2.079 56.877 54.840 -0.070 0.000 0.754 26 L CB -1.341 40.700 42.059 -0.030 0.000 0.893 26 L HN 0.232 nan 8.230 nan 0.000 0.433 27 G N -1.736 106.963 108.800 -0.169 0.000 2.450 27 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.220 27 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.220 27 G C 1.328 176.091 174.900 -0.228 0.000 1.130 27 G CA 0.452 45.434 45.100 -0.197 0.000 0.760 27 G HN 0.526 nan 8.290 nan 0.000 0.557 28 Q N -0.253 119.367 119.800 -0.301 0.000 2.322 28 Q HA 0.213 4.552 4.340 -0.001 0.000 0.203 28 Q C 1.134 177.037 176.000 -0.162 0.000 0.923 28 Q CA 0.236 55.880 55.803 -0.264 0.000 0.949 28 Q CB 0.533 29.055 28.738 -0.359 0.000 1.039 28 Q HN 0.525 nan 8.270 nan 0.000 0.496 29 V N -6.116 113.722 119.914 -0.127 0.000 3.172 29 V HA 0.326 4.445 4.120 -0.001 0.000 0.343 29 V C 0.145 176.202 176.094 -0.062 0.000 1.429 29 V CA 0.450 62.700 62.300 -0.082 0.000 1.149 29 V CB -0.440 31.341 31.823 -0.069 0.000 1.106 29 V HN 0.223 nan 8.190 nan 0.000 0.526 30 D N -0.632 119.726 120.400 -0.071 0.000 2.882 30 D HA -0.120 4.519 4.640 -0.001 0.000 0.229 30 D C 1.049 177.327 176.300 -0.037 0.000 1.167 30 D CA 1.604 55.572 54.000 -0.052 0.000 0.759 30 D CB -1.587 39.190 40.800 -0.039 0.000 1.088 30 D HN 1.748 nan 8.370 nan 0.000 0.425 31 G N -1.974 106.803 108.800 -0.040 0.000 2.562 31 G HA2 0.871 4.830 3.960 -0.001 0.000 0.275 31 G HA3 0.871 4.830 3.960 -0.001 0.000 0.275 31 G C 0.153 175.045 174.900 -0.014 0.000 1.196 31 G CA 0.850 45.939 45.100 -0.019 0.000 0.908 31 G HN 1.525 nan 8.290 nan 0.000 0.524 32 K N -0.282 120.118 120.400 0.000 0.000 2.508 32 K HA 0.660 4.979 4.320 -0.001 0.000 0.260 32 K C -0.680 175.926 176.600 0.010 0.000 0.949 32 K CA -0.809 55.479 56.287 0.002 0.000 0.834 32 K CB 1.512 34.013 32.500 0.002 0.000 1.365 32 K HN 0.570 nan 8.250 nan 0.000 0.437 33 I N 3.920 124.495 120.570 0.008 0.000 2.337 33 I HA 0.134 4.303 4.170 -0.001 0.000 0.291 33 I C 0.737 176.862 176.117 0.013 0.000 1.046 33 I CA -0.617 60.690 61.300 0.013 0.000 1.324 33 I CB 0.891 38.896 38.000 0.008 0.000 1.409 33 I HN 0.645 nan 8.210 nan 0.000 0.494 34 I N 5.056 125.637 120.570 0.017 0.000 2.206 34 I HA -0.018 4.151 4.170 -0.001 0.000 0.239 34 I C 1.012 177.137 176.117 0.014 0.000 1.078 34 I CA 1.354 62.663 61.300 0.014 0.000 1.367 34 I CB -0.778 37.231 38.000 0.015 0.000 1.078 34 I HN 0.607 nan 8.210 nan 0.000 0.413 35 N N 0.142 118.853 118.700 0.019 0.000 2.416 35 N HA 0.289 5.028 4.740 -0.001 0.000 0.276 35 N C -1.254 174.271 175.510 0.026 0.000 1.261 35 N CA -0.116 52.946 53.050 0.020 0.000 0.790 35 N CB 2.620 41.119 38.487 0.019 0.000 1.554 35 N HN 0.130 nan 8.380 nan 0.000 0.481 36 S N 0.416 116.132 115.700 0.027 0.000 2.549 36 S HA 0.697 5.166 4.470 -0.001 0.000 0.280 36 S C -1.343 173.281 174.600 0.039 0.000 1.109 36 S CA -0.679 57.542 58.200 0.035 0.000 0.905 36 S CB 2.667 65.886 63.200 0.032 0.000 1.081 36 S HN 0.551 nan 8.310 nan 0.000 0.477 37 D N -0.118 120.312 120.400 0.051 0.000 2.602 37 D HA 0.625 5.264 4.640 -0.001 0.000 0.236 37 D C -1.627 174.710 176.300 0.062 0.000 1.209 37 D CA -0.433 53.596 54.000 0.048 0.000 0.831 37 D CB 2.256 43.083 40.800 0.046 0.000 1.478 37 D HN 0.508 nan 8.370 nan 0.000 0.438 38 V N 2.498 122.438 119.914 0.044 0.000 2.540 38 V HA 0.592 4.711 4.120 -0.001 0.000 0.302 38 V C -0.667 175.421 176.094 -0.011 0.000 1.035 38 V CA -0.599 61.727 62.300 0.043 0.000 0.873 38 V CB 1.685 33.531 31.823 0.039 0.000 0.992 38 V HN 0.466 nan 8.190 nan 0.000 0.428 39 Q N 2.488 122.271 119.800 -0.029 0.000 2.315 39 Q HA 0.683 5.022 4.340 -0.001 0.000 0.273 39 Q C -0.702 175.113 176.000 -0.308 0.000 1.053 39 Q CA -0.454 55.213 55.803 -0.227 0.000 0.817 39 Q CB 2.771 31.322 28.738 -0.311 0.000 1.326 39 Q HN 0.871 nan 8.270 nan 0.000 0.423 40 A N 2.524 125.106 122.820 -0.397 0.000 2.306 40 A HA 0.867 5.186 4.320 -0.001 0.000 0.314 40 A C -1.058 176.208 177.584 -0.530 0.000 1.164 40 A CA -0.160 51.708 52.037 -0.282 0.000 0.822 40 A CB 0.407 19.324 19.000 -0.138 0.000 1.130 40 A HN 0.529 nan 8.150 nan 0.000 0.496 41 F N 0.667 120.637 119.950 0.033 0.000 2.588 41 F HA 0.491 5.017 4.527 -0.001 0.000 0.314 41 F C -0.012 175.810 175.800 0.036 0.000 1.069 41 F CA -0.866 57.155 58.000 0.035 0.000 0.931 41 F CB 2.263 41.286 39.000 0.038 0.000 1.260 41 F HN 0.306 nan 8.300 nan 0.000 0.465 42 V N 3.831 123.885 119.914 0.234 0.000 2.498 42 V HA 0.301 4.421 4.120 -0.001 0.000 0.279 42 V C -0.041 176.141 176.094 0.146 0.000 1.048 42 V CA -0.637 61.754 62.300 0.151 0.000 0.967 42 V CB 1.109 32.999 31.823 0.113 0.000 0.988 42 V HN 0.462 nan 8.190 nan 0.000 0.473 43 L N 5.670 126.958 121.223 0.109 0.000 2.289 43 L HA 0.524 4.863 4.340 -0.001 0.000 0.285 43 L C -0.770 176.140 176.870 0.067 0.000 1.049 43 L CA -0.631 54.257 54.840 0.081 0.000 0.804 43 L CB 1.429 43.529 42.059 0.068 0.000 1.195 43 L HN 0.359 nan 8.230 nan 0.000 0.428 44 L N 3.917 125.179 121.223 0.064 0.000 2.346 44 L HA 0.488 4.828 4.340 -0.001 0.000 0.276 44 L C -0.100 176.799 176.870 0.049 0.000 1.006 44 L CA -0.270 54.606 54.840 0.059 0.000 0.817 44 L CB 1.745 43.849 42.059 0.075 0.000 1.272 44 L HN 0.511 nan 8.230 nan 0.000 0.421 45 R N 3.076 123.598 120.500 0.036 0.000 2.288 45 R HA 0.690 5.029 4.340 -0.001 0.000 0.326 45 R C -1.003 175.305 176.300 0.014 0.000 0.959 45 R CA -0.434 55.681 56.100 0.025 0.000 0.834 45 R CB 1.098 31.409 30.300 0.018 0.000 1.157 45 R HN 0.538 nan 8.270 nan 0.000 0.470 46 V N 0.795 120.715 119.914 0.010 0.000 2.994 46 V HA 0.977 5.096 4.120 -0.001 0.000 0.318 46 V C -0.712 175.352 176.094 -0.051 0.000 1.085 46 V CA -0.868 61.417 62.300 -0.025 0.000 0.998 46 V CB 1.825 33.627 31.823 -0.034 0.000 1.063 46 V HN 0.798 nan 8.190 nan 0.000 0.447 47 A N 4.068 126.836 122.820 -0.087 0.000 2.359 47 A HA 0.915 5.234 4.320 -0.001 0.000 0.303 47 A C -0.780 176.722 177.584 -0.136 0.000 1.066 47 A CA -0.533 51.452 52.037 -0.087 0.000 0.730 47 A CB 1.148 20.113 19.000 -0.058 0.000 1.211 47 A HN 1.988 nan 8.150 nan 0.000 0.439 48 L N 0.014 121.154 121.223 -0.138 0.000 2.479 48 L HA 0.927 5.266 4.340 -0.001 0.000 0.255 48 L C -2.854 173.960 176.870 -0.094 0.000 1.026 48 L CA -2.215 52.531 54.840 -0.156 0.000 0.842 48 L CB 1.018 42.910 42.059 -0.278 0.000 1.444 48 L HN 0.363 nan 8.230 nan 0.000 0.409 49 P HA 0.317 nan 4.420 nan 0.000 0.271 49 P C 0.539 177.820 177.300 -0.031 0.000 1.218 49 P CA -0.181 62.892 63.100 -0.045 0.000 0.780 49 P CB 1.400 33.077 31.700 -0.038 0.000 0.901 50 A N 2.734 125.544 122.820 -0.018 0.000 1.948 50 A HA -0.194 4.125 4.320 -0.001 0.000 0.220 50 A C 2.085 179.671 177.584 0.002 0.000 1.177 50 A CA 2.130 54.163 52.037 -0.005 0.000 0.636 50 A CB -1.494 17.505 19.000 -0.002 0.000 0.815 50 A HN 0.612 nan 8.150 nan 0.000 0.449 51 A N -1.147 121.672 122.820 -0.001 0.000 2.070 51 A HA -0.083 4.237 4.320 -0.001 0.000 0.220 51 A C 1.880 179.472 177.584 0.013 0.000 1.159 51 A CA 1.600 53.640 52.037 0.005 0.000 0.656 51 A CB -0.160 18.841 19.000 0.001 0.000 0.800 51 A HN 0.353 nan 8.150 nan 0.000 0.453 52 K N -0.558 119.847 120.400 0.009 0.000 2.358 52 K HA 0.212 4.531 4.320 -0.001 0.000 0.197 52 K C 1.546 178.187 176.600 0.069 0.000 1.025 52 K CA 0.336 56.639 56.287 0.026 0.000 1.104 52 K CB 0.018 32.514 32.500 -0.006 0.000 0.855 52 K HN 0.325 nan 8.250 nan 0.000 0.531 53 V N 1.676 121.626 119.914 0.060 0.000 2.392 53 V HA -0.262 3.857 4.120 -0.001 0.000 0.249 53 V C 2.403 178.578 176.094 0.136 0.000 1.059 53 V CA 2.209 64.574 62.300 0.109 0.000 1.051 53 V CB -0.653 31.212 31.823 0.070 0.000 0.658 53 V HN 0.271 nan 8.190 nan 0.000 0.455 54 A N -0.512 122.360 122.820 0.086 0.000 1.873 54 A HA -0.235 4.084 4.320 -0.001 0.000 0.215 54 A C 2.310 179.939 177.584 0.075 0.000 1.186 54 A CA 1.745 53.823 52.037 0.067 0.000 0.616 54 A CB -0.522 18.504 19.000 0.044 0.000 0.823 54 A HN 0.582 nan 8.150 nan 0.000 0.442 55 E N -1.140 119.110 120.200 0.084 0.000 2.058 55 E HA -0.232 4.117 4.350 -0.001 0.000 0.194 55 E C 1.832 178.504 176.600 0.120 0.000 0.997 55 E CA 1.476 57.927 56.400 0.084 0.000 0.801 55 E CB -0.264 29.484 29.700 0.080 0.000 0.746 55 E HN 0.636 nan 8.360 nan 0.000 0.450 56 F N 0.567 120.516 119.950 -0.001 0.000 2.075 56 F HA -0.212 4.315 4.527 -0.000 0.000 0.297 56 F C 2.769 178.573 175.800 0.006 0.000 1.113 56 F CA 1.670 59.667 58.000 -0.005 0.000 1.218 56 F CB -0.349 38.646 39.000 -0.008 0.000 0.984 56 F HN 0.008 nan 8.300 nan 0.000 0.472 57 S N -0.056 115.655 115.700 0.019 0.000 2.383 57 S HA -0.204 4.265 4.470 -0.001 0.000 0.229 57 S C 2.132 176.680 174.600 -0.086 0.000 1.030 57 S CA 1.177 59.334 58.200 -0.071 0.000 1.002 57 S CB -0.681 62.536 63.200 0.028 0.000 0.829 57 S HN 0.520 nan 8.310 nan 0.000 0.467 58 A N 1.317 124.114 122.820 -0.038 0.000 1.841 58 A HA -0.032 4.287 4.320 -0.001 0.000 0.214 58 A C 2.107 179.666 177.584 -0.041 0.000 1.195 58 A CA 1.491 53.513 52.037 -0.025 0.000 0.611 58 A CB -0.609 18.392 19.000 0.001 0.000 0.835 58 A HN 0.576 nan 8.150 nan 0.000 0.443 59 K N -0.858 119.510 120.400 -0.054 0.000 2.152 59 K HA -0.108 4.211 4.320 -0.001 0.000 0.206 59 K C 1.767 178.325 176.600 -0.071 0.000 1.048 59 K CA 1.155 57.414 56.287 -0.047 0.000 0.933 59 K CB -0.315 32.157 32.500 -0.047 0.000 0.721 59 K HN 0.321 nan 8.250 nan 0.000 0.447 60 L N 0.772 121.870 121.223 -0.208 0.000 2.131 60 L HA -0.104 4.235 4.340 -0.001 0.000 0.210 60 L C 2.094 178.943 176.870 -0.035 0.000 1.092 60 L CA 1.521 56.236 54.840 -0.208 0.000 0.759 60 L CB -0.646 41.142 42.059 -0.451 0.000 0.903 60 L HN 0.108 nan 8.230 nan 0.000 0.435 61 A N -1.312 121.484 122.820 -0.041 0.000 1.898 61 A HA -0.122 4.198 4.320 -0.001 0.000 0.214 61 A C 1.967 179.556 177.584 0.008 0.000 1.183 61 A CA 1.351 53.380 52.037 -0.013 0.000 0.622 61 A CB -0.506 18.482 19.000 -0.019 0.000 0.824 61 A HN 0.400 nan 8.150 nan 0.000 0.444 62 D N -0.808 119.606 120.400 0.023 0.000 2.117 62 D HA -0.128 4.511 4.640 -0.001 0.000 0.197 62 D C 1.561 177.898 176.300 0.063 0.000 0.987 62 D CA 1.214 55.235 54.000 0.035 0.000 0.829 62 D CB -0.454 40.370 40.800 0.040 0.000 0.961 62 D HN 0.444 nan 8.370 nan 0.000 0.460 63 F N 1.323 121.242 119.950 -0.051 0.000 2.269 63 F HA -0.125 4.401 4.527 -0.001 0.000 0.301 63 F C 1.894 177.675 175.800 -0.032 0.000 1.082 63 F CA 1.399 59.374 58.000 -0.041 0.000 1.360 63 F CB 0.044 39.010 39.000 -0.056 0.000 1.041 63 F HN -0.072 nan 8.300 nan 0.000 0.512 64 S N -0.797 114.855 115.700 -0.080 0.000 2.602 64 S HA 0.336 4.805 4.470 -0.001 0.000 0.240 64 S C 1.321 175.860 174.600 -0.102 0.000 0.992 64 S CA 0.080 58.192 58.200 -0.147 0.000 0.971 64 S CB -0.408 62.785 63.200 -0.012 0.000 0.855 64 S HN 0.718 nan 8.310 nan 0.000 0.481 65 G N 1.046 109.793 108.800 -0.089 0.000 2.390 65 G HA2 0.039 3.998 3.960 -0.001 0.000 0.299 65 G HA3 0.039 3.998 3.960 -0.001 0.000 0.299 65 G C 1.120 175.999 174.900 -0.036 0.000 1.002 65 G CA 0.281 45.347 45.100 -0.057 0.000 0.979 65 G HN 1.927 nan 8.290 nan 0.000 0.513 66 G N -2.649 106.135 108.800 -0.026 0.000 2.148 66 G HA2 0.071 4.030 3.960 -0.001 0.000 0.254 66 G HA3 0.071 4.030 3.960 -0.001 0.000 0.254 66 G C 1.404 176.294 174.900 -0.017 0.000 0.981 66 G CA 1.546 46.636 45.100 -0.018 0.000 0.670 66 G HN 2.039 nan 8.290 nan 0.000 0.528 67 S N -0.576 115.112 115.700 -0.019 0.000 2.355 67 S HA 0.606 5.075 4.470 -0.001 0.000 0.216 67 S C 1.042 175.633 174.600 -0.014 0.000 1.037 67 S CA 1.007 59.199 58.200 -0.014 0.000 0.955 67 S CB 0.043 63.237 63.200 -0.010 0.000 0.877 67 S HN 0.578 nan 8.310 nan 0.000 0.488 68 L N 3.095 124.314 121.223 -0.007 0.000 2.559 68 L HA 0.200 4.540 4.340 -0.001 0.000 0.274 68 L C 0.302 177.161 176.870 -0.017 0.000 1.205 68 L CA 0.252 55.089 54.840 -0.005 0.000 0.907 68 L CB 0.545 42.616 42.059 0.019 0.000 1.153 68 L HN 0.530 nan 8.230 nan 0.000 0.490 69 Q N 3.300 123.090 119.800 -0.017 0.000 2.310 69 Q HA 0.564 4.903 4.340 -0.001 0.000 0.270 69 Q C -0.696 175.307 176.000 0.003 0.000 1.025 69 Q CA -1.025 54.771 55.803 -0.011 0.000 0.772 69 Q CB 1.740 30.470 28.738 -0.014 0.000 1.253 69 Q HN 0.448 nan 8.270 nan 0.000 0.450 70 L N 2.757 123.990 121.223 0.017 0.000 2.315 70 L HA 0.556 4.896 4.340 -0.001 0.000 0.283 70 L C -0.809 176.087 176.870 0.044 0.000 1.089 70 L CA -0.057 54.815 54.840 0.053 0.000 0.833 70 L CB 0.865 42.981 42.059 0.096 0.000 1.170 70 L HN 0.793 nan 8.230 nan 0.000 0.442 71 L N 4.300 125.546 121.223 0.038 0.000 2.325 71 L HA 0.828 5.167 4.340 -0.001 0.000 0.278 71 L C 0.685 177.573 176.870 0.030 0.000 1.023 71 L CA -0.542 54.314 54.840 0.026 0.000 0.811 71 L CB 0.781 42.848 42.059 0.014 0.000 1.249 71 L HN 0.884 nan 8.230 nan 0.000 0.431 72 A N 1.531 124.365 122.820 0.024 0.000 2.316 72 A HA 0.724 5.043 4.320 -0.001 0.000 0.284 72 A C -0.119 177.475 177.584 0.016 0.000 1.115 72 A CA -0.380 51.670 52.037 0.021 0.000 0.812 72 A CB 0.491 19.502 19.000 0.018 0.000 1.064 72 A HN 0.745 nan 8.150 nan 0.000 0.489 73 I N 1.726 122.305 120.570 0.014 0.000 2.297 73 I HA 0.608 4.777 4.170 -0.001 0.000 0.291 73 I C 0.764 176.886 176.117 0.008 0.000 1.033 73 I CA -0.001 61.306 61.300 0.011 0.000 1.253 73 I CB -0.339 37.666 38.000 0.009 0.000 1.396 73 I HN 1.089 nan 8.210 nan 0.000 0.476 74 E N 0.000 120.204 120.200 0.007 0.000 0.000 74 E HA 0.000 4.349 4.350 -0.001 0.000 0.000 74 E CA 0.000 56.403 56.400 0.006 0.000 0.000 74 E CB 0.000 29.703 29.700 0.006 0.000 0.000 74 E HN 0.000 nan 8.360 nan 0.000 0.000