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 3llh_1_A DATA FIRST_RESID 13 DATA SEQUENCE GKTPISLLQE YGTRIGKTPV YDLLKAEXXX XXPNFTFRVT VGDTSCTGQG DATA SEQUENCE PSKKAAKHKA AEVALKHLK 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 13 G HA2 0.000 nan 3.960 nan 0.000 0.000 13 G HA3 0.000 3.960 3.960 0.001 0.000 0.000 13 G C 0.000 174.900 174.900 -0.000 0.000 0.000 13 G CA 0.000 45.100 45.100 -0.000 0.000 0.000 14 K N 1.516 121.920 120.400 0.006 0.000 2.110 14 K HA 0.647 4.967 4.320 0.001 0.000 0.263 14 K C 0.845 177.455 176.600 0.018 0.000 0.975 14 K CA -0.353 55.940 56.287 0.010 0.000 0.895 14 K CB 1.698 34.209 32.500 0.017 0.000 1.060 14 K HN 0.385 nan 8.250 nan 0.000 0.448 15 T N -1.356 113.208 114.554 0.017 0.000 2.816 15 T HA 0.241 4.592 4.350 0.001 0.000 0.282 15 T C -1.789 172.957 174.700 0.077 0.000 0.993 15 T CA -1.557 60.566 62.100 0.038 0.000 0.994 15 T CB 0.918 69.783 68.868 -0.005 0.000 1.025 15 T HN 0.136 nan 8.240 nan 0.000 0.529 16 P HA 0.034 nan 4.420 nan 0.000 0.217 16 P C 1.650 179.025 177.300 0.124 0.000 1.150 16 P CA 0.834 64.004 63.100 0.117 0.000 0.832 16 P CB -0.110 31.665 31.700 0.124 0.000 0.787 17 I N -0.361 120.296 120.570 0.145 0.000 2.163 17 I HA -0.278 3.893 4.170 0.001 0.000 0.243 17 I C 2.301 178.484 176.117 0.110 0.000 1.085 17 I CA 2.185 63.566 61.300 0.135 0.000 1.347 17 I CB -0.813 37.221 38.000 0.056 0.000 1.044 17 I HN 0.083 nan 8.210 nan 0.000 0.408 18 S N 0.789 116.531 115.700 0.071 0.000 2.414 18 S HA -0.015 4.456 4.470 0.001 0.000 0.227 18 S C 1.960 176.605 174.600 0.074 0.000 1.022 18 S CA 0.496 58.732 58.200 0.060 0.000 0.958 18 S CB -0.639 62.581 63.200 0.033 0.000 0.797 18 S HN 0.370 nan 8.310 nan 0.000 0.493 19 L N 0.238 121.506 121.223 0.076 0.000 2.027 19 L HA 0.006 4.346 4.340 0.001 0.000 0.206 19 L C 2.617 179.559 176.870 0.119 0.000 1.074 19 L CA 0.993 55.880 54.840 0.078 0.000 0.745 19 L CB -0.597 41.492 42.059 0.051 0.000 0.898 19 L HN 0.306 nan 8.230 nan 0.000 0.433 20 L N 0.114 121.411 121.223 0.125 0.000 2.042 20 L HA -0.250 4.091 4.340 0.001 0.000 0.210 20 L C 2.582 179.554 176.870 0.169 0.000 1.076 20 L CA 1.828 56.767 54.840 0.166 0.000 0.749 20 L CB -0.654 41.490 42.059 0.142 0.000 0.893 20 L HN 0.274 nan 8.230 nan 0.000 0.432 21 Q N 0.158 120.038 119.800 0.134 0.000 2.030 21 Q HA -0.250 4.091 4.340 0.001 0.000 0.204 21 Q C 2.061 178.112 176.000 0.085 0.000 0.986 21 Q CA 2.459 58.325 55.803 0.104 0.000 0.843 21 Q CB -0.382 28.413 28.738 0.096 0.000 0.904 21 Q HN 0.660 nan 8.270 nan 0.000 0.420 22 E N -1.105 119.152 120.200 0.095 0.000 2.051 22 E HA -0.208 4.143 4.350 0.001 0.000 0.192 22 E C 1.911 178.573 176.600 0.104 0.000 0.991 22 E CA 1.243 57.693 56.400 0.083 0.000 0.799 22 E CB -0.431 29.317 29.700 0.081 0.000 0.748 22 E HN 0.490 nan 8.360 nan 0.000 0.449 23 Y N 1.340 121.651 120.300 0.018 0.000 2.070 23 Y HA -0.187 4.363 4.550 -0.000 0.000 0.280 23 Y C 2.329 178.236 175.900 0.012 0.000 1.148 23 Y CA 1.970 60.079 58.100 0.015 0.000 1.125 23 Y CB -0.939 37.531 38.460 0.017 0.000 0.975 23 Y HN -0.009 nan 8.280 nan 0.000 0.492 24 G N -0.810 107.943 108.800 -0.079 0.000 2.513 24 G HA2 -0.335 3.625 3.960 0.001 0.000 0.219 24 G HA3 -0.335 3.625 3.960 0.001 0.000 0.219 24 G C 1.637 176.432 174.900 -0.175 0.000 1.160 24 G CA 1.800 46.786 45.100 -0.191 0.000 0.767 24 G HN 0.471 nan 8.290 nan 0.000 0.571 25 T N 0.300 114.804 114.554 -0.083 0.000 2.867 25 T HA -0.042 4.308 4.350 0.001 0.000 0.268 25 T C 2.476 177.127 174.700 -0.083 0.000 1.057 25 T CA 1.078 63.141 62.100 -0.062 0.000 1.136 25 T CB -0.102 68.754 68.868 -0.020 0.000 0.874 25 T HN 0.292 nan 8.240 nan 0.000 0.466 26 R N 0.879 121.317 120.500 -0.103 0.000 2.092 26 R HA 0.079 4.419 4.340 0.001 0.000 0.231 26 R C 2.224 178.441 176.300 -0.138 0.000 1.119 26 R CA 1.142 57.186 56.100 -0.093 0.000 0.970 26 R CB -0.369 29.898 30.300 -0.056 0.000 0.864 26 R HN 0.543 nan 8.270 nan 0.000 0.440 27 I N -3.170 117.248 120.570 -0.254 0.000 3.861 27 I HA 0.395 4.566 4.170 0.001 0.000 0.329 27 I C 0.529 176.545 176.117 -0.169 0.000 1.321 27 I CA 0.263 61.421 61.300 -0.237 0.000 1.126 27 I CB 0.557 38.324 38.000 -0.388 0.000 1.018 27 I HN 0.166 nan 8.210 nan 0.000 0.407 28 G N 2.324 111.042 108.800 -0.137 0.000 2.160 28 G HA2 -0.274 3.686 3.960 0.001 0.000 0.244 28 G HA3 -0.274 3.686 3.960 0.001 0.000 0.244 28 G C 0.062 174.908 174.900 -0.089 0.000 1.022 28 G CA 0.081 45.126 45.100 -0.091 0.000 0.741 28 G HN 0.603 nan 8.290 nan 0.000 0.508 29 K N 0.775 121.105 120.400 -0.117 0.000 3.146 29 K HA 0.250 4.570 4.320 0.001 0.000 0.168 29 K C 0.139 176.695 176.600 -0.074 0.000 1.075 29 K CA -0.468 55.765 56.287 -0.090 0.000 0.843 29 K CB 0.812 33.254 32.500 -0.096 0.000 1.002 29 K HN 0.178 nan 8.250 nan 0.000 0.597 30 T N 4.441 118.962 114.554 -0.054 0.000 2.871 30 T HA 0.044 4.395 4.350 0.001 0.000 0.296 30 T C -1.963 172.716 174.700 -0.036 0.000 0.998 30 T CA -0.666 61.416 62.100 -0.030 0.000 1.162 30 T CB 0.045 68.906 68.868 -0.013 0.000 0.947 30 T HN 0.240 nan 8.240 nan 0.000 0.536 31 P HA 0.216 nan 4.420 nan 0.000 0.268 31 P C -0.919 176.290 177.300 -0.152 0.000 1.205 31 P CA -0.233 62.784 63.100 -0.137 0.000 0.771 31 P CB 0.601 32.201 31.700 -0.166 0.000 0.858 32 V N 4.138 123.912 119.914 -0.233 0.000 2.656 32 V HA 0.342 4.463 4.120 0.001 0.000 0.307 32 V C -0.572 175.386 176.094 -0.228 0.000 1.051 32 V CA -0.562 61.671 62.300 -0.112 0.000 0.893 32 V CB 1.491 33.293 31.823 -0.034 0.000 0.999 32 V HN 0.399 nan 8.190 nan 0.000 0.426 33 Y N 1.549 121.911 120.300 0.104 0.000 2.409 33 Y HA 0.589 5.140 4.550 0.002 0.000 0.339 33 Y C 0.049 176.068 175.900 0.197 0.000 1.033 33 Y CA -0.737 57.480 58.100 0.195 0.000 1.094 33 Y CB 1.666 40.276 38.460 0.249 0.000 1.210 33 Y HN 0.527 nan 8.280 nan 0.000 0.456 34 D N 3.143 123.718 120.400 0.291 0.000 2.593 34 D HA 0.172 4.813 4.640 0.001 0.000 0.251 34 D C -1.167 174.983 176.300 -0.249 0.000 1.140 34 D CA -0.613 53.420 54.000 0.055 0.000 0.855 34 D CB 2.742 43.545 40.800 0.006 0.000 1.267 34 D HN 0.352 nan 8.370 nan 0.000 0.532 35 L N 3.232 124.134 121.223 -0.536 0.000 2.418 35 L HA 0.128 4.469 4.340 0.001 0.000 0.274 35 L C 0.306 176.921 176.870 -0.425 0.000 1.135 35 L CA 0.375 54.596 54.840 -1.031 0.000 0.870 35 L CB 0.222 41.852 42.059 -0.716 0.000 1.154 35 L HN 0.454 nan 8.230 nan 0.000 0.462 36 L N 3.317 124.339 121.223 -0.335 0.000 2.262 36 L HA 0.274 4.614 4.340 0.001 0.000 0.197 36 L C 0.724 177.540 176.870 -0.090 0.000 1.073 36 L CA 0.301 55.057 54.840 -0.141 0.000 0.800 36 L CB -0.140 41.874 42.059 -0.076 0.000 0.987 36 L HN 0.542 nan 8.230 nan 0.000 0.470 37 K N 0.042 120.404 120.400 -0.063 0.000 2.427 37 K HA 0.665 4.985 4.320 0.001 0.000 0.252 37 K C -1.296 175.305 176.600 0.002 0.000 0.931 37 K CA -0.405 55.865 56.287 -0.028 0.000 0.793 37 K CB 2.615 35.103 32.500 -0.021 0.000 1.211 37 K HN 0.003 nan 8.250 nan 0.000 0.426 38 A N 3.538 126.324 122.820 -0.056 0.000 2.702 38 A HA 0.290 4.610 4.320 0.001 0.000 0.305 38 A C -0.756 176.683 177.584 -0.242 0.000 1.213 38 A CA -0.689 51.219 52.037 -0.214 0.000 0.745 38 A CB 0.374 19.389 19.000 0.024 0.000 1.161 38 A HN 0.810 nan 8.150 nan 0.000 0.445 46 N N 1.824 120.355 118.700 -0.281 0.000 2.354 46 N HA 0.478 5.218 4.740 0.001 0.000 0.287 46 N C -1.517 173.829 175.510 -0.274 0.000 1.016 46 N CA -0.203 52.748 53.050 -0.165 0.000 0.871 46 N CB 1.252 39.698 38.487 -0.068 0.000 1.299 46 N HN 0.207 nan 8.380 nan 0.000 0.482 47 F N 0.698 120.707 119.950 0.098 0.000 2.450 47 F HA 0.388 4.915 4.527 0.001 0.000 0.332 47 F C 0.696 176.600 175.800 0.173 0.000 1.093 47 F CA -0.320 57.772 58.000 0.153 0.000 1.003 47 F CB 2.125 41.290 39.000 0.274 0.000 1.151 47 F HN 0.161 nan 8.300 nan 0.000 0.474 48 T N 3.983 118.729 114.554 0.320 0.000 2.815 48 T HA 0.505 4.856 4.350 0.001 0.000 0.289 48 T C -1.145 173.653 174.700 0.163 0.000 1.000 48 T CA -0.393 61.837 62.100 0.216 0.000 0.958 48 T CB 0.178 69.099 68.868 0.089 0.000 0.944 48 T HN 0.177 nan 8.240 nan 0.000 0.442 49 F N 2.016 122.043 119.950 0.128 0.000 2.508 49 F HA 0.621 5.148 4.527 0.000 0.000 0.325 49 F C 0.480 176.351 175.800 0.118 0.000 1.090 49 F CA -1.152 56.928 58.000 0.133 0.000 0.945 49 F CB 1.810 40.903 39.000 0.155 0.000 1.156 49 F HN 0.282 nan 8.300 nan 0.000 0.463 50 R N 2.384 123.034 120.500 0.250 0.000 2.514 50 R HA 0.779 5.119 4.340 0.001 0.000 0.301 50 R C -1.969 174.418 176.300 0.145 0.000 0.962 50 R CA -0.618 55.568 56.100 0.144 0.000 0.882 50 R CB 1.876 32.207 30.300 0.051 0.000 1.143 50 R HN 0.597 nan 8.270 nan 0.000 0.452 51 V N 3.429 123.353 119.914 0.017 0.000 2.628 51 V HA 0.563 4.683 4.120 0.001 0.000 0.306 51 V C -1.127 174.862 176.094 -0.175 0.000 1.045 51 V CA -0.203 61.954 62.300 -0.238 0.000 0.905 51 V CB 2.339 33.939 31.823 -0.372 0.000 0.997 51 V HN 0.935 nan 8.190 nan 0.000 0.436 52 T N 5.533 119.964 114.554 -0.206 0.000 2.812 52 T HA 0.552 4.903 4.350 0.001 0.000 0.282 52 T C -0.816 173.812 174.700 -0.120 0.000 0.990 52 T CA -0.322 61.706 62.100 -0.119 0.000 0.960 52 T CB 1.492 70.313 68.868 -0.077 0.000 0.948 52 T HN 0.499 nan 8.240 nan 0.000 0.438 53 V N 3.691 123.561 119.914 -0.074 0.000 2.289 53 V HA 0.610 4.731 4.120 0.001 0.000 0.272 53 V C 1.127 177.206 176.094 -0.025 0.000 1.026 53 V CA 0.179 62.453 62.300 -0.043 0.000 0.807 53 V CB 0.085 31.911 31.823 0.005 0.000 1.044 53 V HN 1.260 nan 8.190 nan 0.000 0.443 54 G N 4.411 113.190 108.800 -0.035 0.000 2.677 54 G HA2 -0.328 3.632 3.960 0.001 0.000 0.321 54 G HA3 -0.328 3.632 3.960 0.001 0.000 0.321 54 G C 0.648 175.537 174.900 -0.019 0.000 1.181 54 G CA 0.857 45.942 45.100 -0.026 0.000 0.965 54 G HN 0.525 nan 8.290 nan 0.000 0.548 55 D N 1.122 121.518 120.400 -0.007 0.000 2.327 55 D HA 0.174 4.815 4.640 0.001 0.000 0.205 55 D C 1.317 177.610 176.300 -0.011 0.000 0.989 55 D CA 1.269 55.266 54.000 -0.005 0.000 0.873 55 D CB -0.054 40.750 40.800 0.008 0.000 0.955 55 D HN 0.401 nan 8.370 nan 0.000 0.515 56 T N 0.553 115.101 114.554 -0.009 0.000 2.889 56 T HA 0.425 4.776 4.350 0.001 0.000 0.291 56 T C 0.323 174.985 174.700 -0.063 0.000 0.995 56 T CA -0.437 61.640 62.100 -0.039 0.000 1.092 56 T CB 1.466 70.327 68.868 -0.010 0.000 0.954 56 T HN 0.018 nan 8.240 nan 0.000 0.506 57 S N 0.699 116.345 115.700 -0.091 0.000 2.541 57 S HA 0.792 5.262 4.470 0.001 0.000 0.271 57 S C -0.591 173.957 174.600 -0.087 0.000 1.133 57 S CA -1.039 57.114 58.200 -0.078 0.000 0.876 57 S CB 0.759 63.926 63.200 -0.054 0.000 1.105 57 S HN 1.215 nan 8.310 nan 0.000 0.470 58 C N -0.157 119.109 119.300 -0.057 0.000 3.321 58 C HA 0.927 5.387 4.460 0.001 0.000 0.329 58 C C -0.339 174.658 174.990 0.011 0.000 1.394 58 C CA -0.515 58.480 59.018 -0.038 0.000 1.291 58 C CB 0.837 28.544 27.740 -0.055 0.000 1.606 58 C HN 0.969 nan 8.230 nan 0.000 0.463 59 T N 0.309 114.880 114.554 0.028 0.000 2.932 59 T HA 0.890 5.240 4.350 0.001 0.000 0.289 59 T C 0.022 174.772 174.700 0.083 0.000 1.039 59 T CA 0.002 62.144 62.100 0.071 0.000 1.024 59 T CB 1.767 70.669 68.868 0.057 0.000 1.090 59 T HN 1.518 nan 8.240 nan 0.000 0.496 60 G N 0.870 109.750 108.800 0.133 0.000 2.706 60 G HA2 0.635 4.595 3.960 0.001 0.000 0.297 60 G HA3 0.635 4.595 3.960 0.001 0.000 0.297 60 G C -1.788 173.209 174.900 0.163 0.000 1.403 60 G CA -0.649 44.521 45.100 0.118 0.000 0.954 60 G HN 0.564 nan 8.290 nan 0.000 0.500 61 Q N -0.912 118.965 119.800 0.130 0.000 2.399 61 Q HA 0.807 5.147 4.340 0.001 0.000 0.276 61 Q C -0.111 175.976 176.000 0.146 0.000 1.098 61 Q CA -0.770 55.128 55.803 0.157 0.000 0.827 61 Q CB 2.942 31.746 28.738 0.110 0.000 1.386 61 Q HN 1.036 nan 8.270 nan 0.000 0.443 62 G N 0.173 109.084 108.800 0.186 0.000 2.466 62 G HA2 0.266 4.226 3.960 0.001 0.000 0.291 62 G HA3 0.266 4.226 3.960 0.001 0.000 0.291 62 G C -2.640 172.391 174.900 0.219 0.000 1.460 62 G CA -0.851 44.346 45.100 0.162 0.000 0.791 62 G HN 0.361 nan 8.290 nan 0.000 0.505 63 P HA -0.008 nan 4.420 nan 0.000 0.222 63 P C 0.745 178.229 177.300 0.307 0.000 1.147 63 P CA 1.471 64.677 63.100 0.178 0.000 0.790 63 P CB 0.250 32.012 31.700 0.104 0.000 0.780 64 S N -2.537 113.323 115.700 0.267 0.000 2.627 64 S HA 0.399 4.870 4.470 0.001 0.000 0.283 64 S C 0.901 175.425 174.600 -0.126 0.000 1.127 64 S CA -0.952 57.341 58.200 0.155 0.000 0.863 64 S CB 2.162 65.373 63.200 0.018 0.000 1.121 64 S HN -0.224 nan 8.310 nan 0.000 0.479 65 K N 0.949 120.992 120.400 -0.596 0.000 2.044 65 K HA -0.119 4.201 4.320 0.001 0.000 0.210 65 K C 1.771 177.984 176.600 -0.645 0.000 1.049 65 K CA 1.577 57.430 56.287 -0.722 0.000 0.927 65 K CB -0.308 31.790 32.500 -0.671 0.000 0.713 65 K HN 0.560 nan 8.250 nan 0.000 0.443 66 K N 0.356 120.501 120.400 -0.425 0.000 2.097 66 K HA -0.075 4.245 4.320 0.001 0.000 0.205 66 K C 2.233 178.697 176.600 -0.227 0.000 1.050 66 K CA 1.055 57.127 56.287 -0.359 0.000 0.938 66 K CB -0.118 32.230 32.500 -0.253 0.000 0.718 66 K HN 0.128 nan 8.250 nan 0.000 0.442 67 A N 1.575 124.319 122.820 -0.127 0.000 1.908 67 A HA -0.154 4.167 4.320 0.001 0.000 0.218 67 A C 2.363 179.970 177.584 0.039 0.000 1.181 67 A CA 1.963 54.002 52.037 0.004 0.000 0.627 67 A CB -0.680 18.343 19.000 0.040 0.000 0.818 67 A HN 0.339 nan 8.150 nan 0.000 0.445 68 A N -0.347 122.461 122.820 -0.020 0.000 1.898 68 A HA -0.113 4.207 4.320 0.001 0.000 0.216 68 A C 2.091 179.651 177.584 -0.039 0.000 1.181 68 A CA 1.673 53.735 52.037 0.043 0.000 0.620 68 A CB -0.381 18.745 19.000 0.209 0.000 0.819 68 A HN 0.533 nan 8.150 nan 0.000 0.442 69 K N -1.309 118.903 120.400 -0.313 0.000 2.148 69 K HA -0.163 4.157 4.320 0.001 0.000 0.204 69 K C 2.014 178.589 176.600 -0.043 0.000 1.050 69 K CA 1.403 57.491 56.287 -0.332 0.000 0.942 69 K CB -0.269 31.681 32.500 -0.918 0.000 0.724 69 K HN 0.730 nan 8.250 nan 0.000 0.446 70 H N 1.606 120.593 119.070 -0.138 0.000 2.326 70 H HA -0.029 4.527 4.556 0.001 0.000 0.301 70 H C 1.796 177.131 175.328 0.012 0.000 1.081 70 H CA 1.601 57.616 56.048 -0.055 0.000 1.334 70 H CB 0.243 29.964 29.762 -0.068 0.000 1.385 70 H HN -0.132 nan 8.280 nan 0.000 0.504 71 K N 0.440 120.754 120.400 -0.144 0.000 2.026 71 K HA -0.028 4.293 4.320 0.001 0.000 0.208 71 K C 2.391 178.956 176.600 -0.059 0.000 1.048 71 K CA 1.087 57.271 56.287 -0.171 0.000 0.929 71 K CB -0.786 31.687 32.500 -0.045 0.000 0.713 71 K HN 0.422 nan 8.250 nan 0.000 0.439 72 A N 1.394 124.243 122.820 0.048 0.000 1.883 72 A HA -0.146 4.174 4.320 0.001 0.000 0.217 72 A C 2.415 180.048 177.584 0.080 0.000 1.186 72 A CA 2.350 54.445 52.037 0.097 0.000 0.624 72 A CB -0.686 18.440 19.000 0.209 0.000 0.822 72 A HN 0.323 nan 8.150 nan 0.000 0.444 73 A N -0.580 122.318 122.820 0.129 0.000 1.902 73 A HA -0.190 4.130 4.320 0.001 0.000 0.217 73 A C 2.025 179.631 177.584 0.036 0.000 1.181 73 A CA 1.847 53.956 52.037 0.121 0.000 0.623 73 A CB -0.569 18.554 19.000 0.205 0.000 0.818 73 A HN 0.679 nan 8.150 nan 0.000 0.443 74 E N -0.286 119.888 120.200 -0.044 0.000 2.058 74 E HA -0.158 4.193 4.350 0.001 0.000 0.194 74 E C 1.916 178.497 176.600 -0.032 0.000 0.997 74 E CA 1.626 57.980 56.400 -0.076 0.000 0.801 74 E CB -0.141 29.436 29.700 -0.205 0.000 0.746 74 E HN 0.333 nan 8.360 nan 0.000 0.450 75 V N 1.036 120.936 119.914 -0.024 0.000 2.295 75 V HA -0.257 3.863 4.120 0.001 0.000 0.246 75 V C 2.415 178.528 176.094 0.031 0.000 1.049 75 V CA 1.840 64.142 62.300 0.003 0.000 1.024 75 V CB -0.753 31.071 31.823 0.001 0.000 0.648 75 V HN 0.442 nan 8.190 nan 0.000 0.447 76 A N -0.527 122.307 122.820 0.024 0.000 1.972 76 A HA -0.174 4.146 4.320 0.001 0.000 0.219 76 A C 2.137 179.760 177.584 0.065 0.000 1.169 76 A CA 1.837 53.897 52.037 0.038 0.000 0.635 76 A CB -0.503 18.507 19.000 0.016 0.000 0.810 76 A HN 0.430 nan 8.150 nan 0.000 0.446 77 L N -0.199 121.042 121.223 0.031 0.000 2.027 77 L HA -0.099 4.241 4.340 0.001 0.000 0.206 77 L C 2.257 179.112 176.870 -0.026 0.000 1.074 77 L CA 2.110 56.943 54.840 -0.012 0.000 0.745 77 L CB -0.524 41.526 42.059 -0.016 0.000 0.898 77 L HN 0.330 nan 8.230 nan 0.000 0.433 78 K N -1.595 118.806 120.400 0.002 0.000 2.057 78 K HA -0.231 4.089 4.320 0.001 0.000 0.207 78 K C 2.244 178.852 176.600 0.013 0.000 1.049 78 K CA 1.467 57.752 56.287 -0.002 0.000 0.931 78 K CB -0.443 32.063 32.500 0.010 0.000 0.714 78 K HN 0.474 nan 8.250 nan 0.000 0.440 79 H N 1.026 120.077 119.070 -0.031 0.000 2.270 79 H HA -0.097 4.459 4.556 0.000 0.000 0.299 79 H C 2.068 177.383 175.328 -0.022 0.000 1.077 79 H CA 1.314 57.350 56.048 -0.019 0.000 1.294 79 H CB 0.061 29.819 29.762 -0.007 0.000 1.371 79 H HN 0.029 nan 8.280 nan 0.000 0.491 80 L N 0.998 122.293 121.223 0.119 0.000 1.989 80 L HA -0.117 4.224 4.340 0.001 0.000 0.211 80 L C 1.083 177.901 176.870 -0.086 0.000 1.071 80 L CA 1.640 56.514 54.840 0.057 0.000 0.749 80 L CB -0.602 41.523 42.059 0.110 0.000 0.890 80 L HN 0.248 nan 8.230 nan 0.000 0.431 81 K N 0.000 120.306 120.400 -0.156 0.000 2.780 81 K HA 0.000 4.320 4.320 0.001 0.000 0.191 81 K CA 0.000 56.178 56.287 -0.181 0.000 0.838 81 K CB 0.000 32.329 32.500 -0.285 0.000 1.064 81 K HN 0.000 nan 8.250 nan 0.000 0.543