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 1q2h_1_A DATA FIRST_RESID 21 DATA SEQUENCE PDWRQFCELH AQAAAVDFAH KFCRFLRDNP AYDTPDAGAS FSRHFAANFL DATA SEQUENCE DVFGEEVRRV LVA 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 21 P HA 0.000 nan 4.420 nan 0.000 0.216 21 P C 0.000 177.363 177.300 0.104 0.000 1.155 21 P CA 0.000 63.141 63.100 0.068 0.000 0.800 21 P CB 0.000 31.732 31.700 0.053 0.000 0.726 22 D N 1.564 122.031 120.400 0.112 0.000 2.383 22 D HA -0.038 4.603 4.640 0.001 0.000 0.252 22 D C 0.578 177.008 176.300 0.216 0.000 1.166 22 D CA -0.146 53.942 54.000 0.147 0.000 0.879 22 D CB 0.941 41.803 40.800 0.104 0.000 1.164 22 D HN 0.501 nan 8.370 nan 0.000 0.462 23 W N 5.995 127.342 121.300 0.078 0.000 2.379 23 W HA -0.162 4.499 4.660 0.001 0.000 0.307 23 W C 1.981 178.607 176.519 0.178 0.000 1.200 23 W CA 0.668 58.087 57.345 0.124 0.000 1.297 23 W CB -0.036 29.467 29.460 0.073 0.000 1.140 23 W HN 0.568 nan 8.180 nan 0.000 0.507 24 R N 0.806 121.398 120.500 0.154 0.000 2.083 24 R HA -0.285 4.056 4.340 0.001 0.000 0.237 24 R C 2.457 178.724 176.300 -0.054 0.000 1.137 24 R CA 2.375 58.492 56.100 0.027 0.000 0.951 24 R CB -0.890 29.464 30.300 0.089 0.000 0.851 24 R HN 0.306 nan 8.270 nan 0.000 0.434 25 Q N -0.501 119.299 119.800 -0.000 0.000 2.119 25 Q HA -0.202 4.139 4.340 0.001 0.000 0.201 25 Q C 1.899 177.860 176.000 -0.065 0.000 0.972 25 Q CA 1.753 57.539 55.803 -0.029 0.000 0.847 25 Q CB -0.273 28.470 28.738 0.009 0.000 0.903 25 Q HN 0.428 nan 8.270 nan 0.000 0.433 26 F N 0.557 120.404 119.950 -0.172 0.000 2.069 26 F HA -0.288 4.240 4.527 0.001 0.000 0.298 26 F C 2.057 177.739 175.800 -0.197 0.000 1.113 26 F CA 1.792 59.688 58.000 -0.174 0.000 1.214 26 F CB -0.793 38.091 39.000 -0.193 0.000 0.978 26 F HN 0.217 nan 8.300 nan 0.000 0.474 27 C N 0.948 119.980 119.300 -0.446 0.000 2.432 27 C HA -0.158 4.303 4.460 0.001 0.000 0.277 27 C C 2.651 177.430 174.990 -0.352 0.000 1.249 27 C CA 1.334 60.047 59.018 -0.508 0.000 1.725 27 C CB -1.333 26.131 27.740 -0.460 0.000 2.028 27 C HN 0.561 nan 8.230 nan 0.000 0.477 28 E N 0.752 120.797 120.200 -0.258 0.000 2.077 28 E HA -0.161 4.190 4.350 0.001 0.000 0.193 28 E C 2.088 178.554 176.600 -0.225 0.000 0.989 28 E CA 1.024 57.305 56.400 -0.199 0.000 0.800 28 E CB -0.230 29.389 29.700 -0.134 0.000 0.746 28 E HN 0.633 nan 8.360 nan 0.000 0.452 29 L N 0.532 121.588 121.223 -0.279 0.000 2.056 29 L HA -0.178 4.162 4.340 0.001 0.000 0.207 29 L C 2.533 179.174 176.870 -0.380 0.000 1.078 29 L CA 0.971 55.620 54.840 -0.320 0.000 0.749 29 L CB -0.529 41.313 42.059 -0.362 0.000 0.901 29 L HN 0.247 nan 8.230 nan 0.000 0.433 30 H N -0.366 118.496 119.070 -0.348 0.000 2.395 30 H HA -0.009 4.548 4.556 0.001 0.000 0.299 30 H C 2.289 177.455 175.328 -0.269 0.000 1.070 30 H CA 1.330 57.187 56.048 -0.318 0.000 1.356 30 H CB 0.021 29.506 29.762 -0.462 0.000 1.401 30 H HN 0.333 nan 8.280 nan 0.000 0.524 31 A N 0.935 123.638 122.820 -0.194 0.000 1.933 31 A HA -0.204 4.116 4.320 0.001 0.000 0.218 31 A C 2.411 179.871 177.584 -0.207 0.000 1.175 31 A CA 1.688 53.584 52.037 -0.236 0.000 0.628 31 A CB -0.535 18.325 19.000 -0.232 0.000 0.814 31 A HN 0.438 nan 8.150 nan 0.000 0.444 32 Q N -0.558 119.133 119.800 -0.182 0.000 2.046 32 Q HA -0.121 4.220 4.340 0.001 0.000 0.200 32 Q C 2.253 178.164 176.000 -0.148 0.000 0.975 32 Q CA 1.555 57.262 55.803 -0.159 0.000 0.836 32 Q CB -0.361 28.290 28.738 -0.145 0.000 0.896 32 Q HN 0.590 nan 8.270 nan 0.000 0.428 33 A N 0.884 123.624 122.820 -0.133 0.000 1.917 33 A HA -0.211 4.110 4.320 0.001 0.000 0.219 33 A C 2.277 179.816 177.584 -0.076 0.000 1.182 33 A CA 2.002 53.985 52.037 -0.089 0.000 0.633 33 A CB -1.075 17.892 19.000 -0.056 0.000 0.819 33 A HN 0.577 nan 8.150 nan 0.000 0.448 34 A N -0.413 122.355 122.820 -0.087 0.000 1.898 34 A HA 0.194 4.514 4.320 0.001 0.000 0.216 34 A C 2.508 179.989 177.584 -0.173 0.000 1.181 34 A CA 2.067 54.056 52.037 -0.081 0.000 0.620 34 A CB -0.981 17.924 19.000 -0.158 0.000 0.819 34 A HN 1.080 nan 8.150 nan 0.000 0.442 35 A N -0.594 122.096 122.820 -0.217 0.000 1.898 35 A HA 0.027 4.348 4.320 0.001 0.000 0.216 35 A C 2.221 179.660 177.584 -0.243 0.000 1.181 35 A CA 1.699 53.592 52.037 -0.240 0.000 0.620 35 A CB -0.901 17.971 19.000 -0.212 0.000 0.819 35 A HN 0.365 nan 8.150 nan 0.000 0.442 36 V N 0.425 120.194 119.914 -0.241 0.000 2.343 36 V HA -0.276 3.844 4.120 0.001 0.000 0.247 36 V C 2.315 178.090 176.094 -0.531 0.000 1.051 36 V CA 2.563 64.646 62.300 -0.362 0.000 1.036 36 V CB -0.794 30.883 31.823 -0.243 0.000 0.654 36 V HN 0.743 nan 8.190 nan 0.000 0.451 37 D N -0.737 119.513 120.400 -0.250 0.000 2.097 37 D HA -0.222 4.419 4.640 0.001 0.000 0.197 37 D C 1.917 178.174 176.300 -0.072 0.000 0.984 37 D CA 1.246 55.182 54.000 -0.107 0.000 0.826 37 D CB -0.165 40.660 40.800 0.040 0.000 0.973 37 D HN 0.335 nan 8.370 nan 0.000 0.460 38 F N 0.761 120.551 119.950 -0.268 0.000 2.234 38 F HA 0.087 4.615 4.527 0.001 0.000 0.299 38 F C 2.037 177.726 175.800 -0.184 0.000 1.087 38 F CA 1.147 58.968 58.000 -0.298 0.000 1.340 38 F CB -0.505 38.010 39.000 -0.807 0.000 1.031 38 F HN 0.028 nan 8.300 nan 0.000 0.500 39 A N -0.387 122.232 122.820 -0.336 0.000 1.933 39 A HA -0.213 4.108 4.320 0.001 0.000 0.218 39 A C 2.056 179.584 177.584 -0.093 0.000 1.175 39 A CA 1.874 53.746 52.037 -0.275 0.000 0.628 39 A CB -1.072 17.779 19.000 -0.249 0.000 0.814 39 A HN 0.514 nan 8.150 nan 0.000 0.444 40 H N 0.168 119.180 119.070 -0.096 0.000 2.357 40 H HA -0.034 4.523 4.556 0.001 0.000 0.301 40 H C 1.933 177.213 175.328 -0.081 0.000 1.082 40 H CA 1.621 57.632 56.048 -0.062 0.000 1.342 40 H CB -0.339 29.404 29.762 -0.032 0.000 1.389 40 H HN 0.539 nan 8.280 nan 0.000 0.511 41 K N -0.062 120.342 120.400 0.006 0.000 2.097 41 K HA -0.116 4.205 4.320 0.001 0.000 0.205 41 K C 2.118 178.653 176.600 -0.109 0.000 1.050 41 K CA 1.021 57.294 56.287 -0.024 0.000 0.938 41 K CB -0.253 32.264 32.500 0.029 0.000 0.718 41 K HN 0.137 nan 8.250 nan 0.000 0.442 42 F N 1.637 121.260 119.950 -0.546 0.000 2.075 42 F HA -0.276 4.252 4.527 0.001 0.000 0.297 42 F C 2.127 177.763 175.800 -0.273 0.000 1.113 42 F CA 1.345 59.013 58.000 -0.554 0.000 1.218 42 F CB -0.575 37.956 39.000 -0.781 0.000 0.984 42 F HN -0.039 nan 8.300 nan 0.000 0.472 43 C N 0.850 120.001 119.300 -0.248 0.000 2.425 43 C HA -0.133 4.328 4.460 0.001 0.000 0.277 43 C C 2.865 177.721 174.990 -0.223 0.000 1.280 43 C CA 1.380 60.223 59.018 -0.291 0.000 1.744 43 C CB -1.441 26.264 27.740 -0.058 0.000 1.989 43 C HN 0.553 nan 8.230 nan 0.000 0.491 44 R N -0.436 119.999 120.500 -0.108 0.000 2.115 44 R HA -0.113 4.228 4.340 0.001 0.000 0.230 44 R C 2.064 178.336 176.300 -0.047 0.000 1.111 44 R CA 1.383 57.449 56.100 -0.058 0.000 0.976 44 R CB -0.444 29.857 30.300 0.001 0.000 0.870 44 R HN 0.512 nan 8.270 nan 0.000 0.445 45 F N 0.855 120.690 119.950 -0.191 0.000 2.186 45 F HA -0.053 4.474 4.527 0.001 0.000 0.299 45 F C 1.609 177.295 175.800 -0.190 0.000 1.090 45 F CA 1.246 59.160 58.000 -0.142 0.000 1.307 45 F CB 0.026 38.963 39.000 -0.106 0.000 1.019 45 F HN -0.028 nan 8.300 nan 0.000 0.489 46 L N -0.392 120.657 121.223 -0.291 0.000 2.376 46 L HA -0.081 4.260 4.340 0.001 0.000 0.219 46 L C 2.429 179.151 176.870 -0.247 0.000 1.133 46 L CA 0.666 55.304 54.840 -0.337 0.000 0.816 46 L CB -0.500 41.231 42.059 -0.548 0.000 0.933 46 L HN 0.073 nan 8.230 nan 0.000 0.449 47 R N -0.061 120.309 120.500 -0.217 0.000 2.093 47 R HA -0.081 4.260 4.340 0.001 0.000 0.224 47 R C 1.433 177.642 176.300 -0.151 0.000 1.101 47 R CA 1.061 57.068 56.100 -0.156 0.000 0.979 47 R CB -0.070 30.156 30.300 -0.122 0.000 0.877 47 R HN 0.336 nan 8.270 nan 0.000 0.441 48 D N 0.212 120.499 120.400 -0.188 0.000 2.317 48 D HA -0.013 4.628 4.640 0.001 0.000 0.211 48 D C 0.091 176.257 176.300 -0.223 0.000 0.966 48 D CA 0.831 54.720 54.000 -0.185 0.000 0.876 48 D CB 0.119 40.809 40.800 -0.182 0.000 0.927 48 D HN 0.141 nan 8.370 nan 0.000 0.519 49 N N 0.919 119.452 118.700 -0.279 0.000 2.733 49 N HA 0.090 4.831 4.740 0.001 0.000 0.271 49 N C -2.067 173.378 175.510 -0.109 0.000 1.720 49 N CA -0.824 52.103 53.050 -0.205 0.000 0.803 49 N CB 2.122 40.443 38.487 -0.276 0.000 1.208 49 N HN 0.015 nan 8.380 nan 0.000 0.498 50 P HA -0.174 nan 4.420 nan 0.000 0.220 50 P C 1.253 178.519 177.300 -0.057 0.000 1.144 50 P CA 0.959 64.010 63.100 -0.082 0.000 0.800 50 P CB 0.420 32.072 31.700 -0.080 0.000 0.772 51 A N -1.145 121.621 122.820 -0.091 0.000 2.019 51 A HA -0.186 4.135 4.320 0.001 0.000 0.219 51 A C 1.953 179.487 177.584 -0.083 0.000 1.164 51 A CA 1.140 53.104 52.037 -0.121 0.000 0.644 51 A CB -1.606 17.268 19.000 -0.210 0.000 0.805 51 A HN 0.121 nan 8.150 nan 0.000 0.449 52 Y N -0.176 120.131 120.300 0.011 0.000 2.519 52 Y HA 0.045 4.595 4.550 0.001 0.000 0.287 52 Y C 0.707 176.636 175.900 0.048 0.000 1.128 52 Y CA 0.017 58.178 58.100 0.101 0.000 1.282 52 Y CB 0.128 38.725 38.460 0.227 0.000 1.027 52 Y HN 0.211 nan 8.280 nan 0.000 0.551 53 D N 1.315 121.772 120.400 0.095 0.000 2.383 53 D HA 0.082 4.723 4.640 0.001 0.000 0.245 53 D C 0.008 176.334 176.300 0.044 0.000 1.263 53 D CA 0.341 54.343 54.000 0.004 0.000 0.936 53 D CB 0.213 40.966 40.800 -0.077 0.000 1.053 53 D HN 0.252 nan 8.370 nan 0.000 0.507 54 T N 0.451 115.060 114.554 0.092 0.000 2.864 54 T HA 0.506 4.857 4.350 0.001 0.000 0.289 54 T C -2.029 172.730 174.700 0.098 0.000 1.082 54 T CA -1.525 60.629 62.100 0.090 0.000 1.009 54 T CB 1.600 70.536 68.868 0.113 0.000 1.234 54 T HN -0.140 nan 8.240 nan 0.000 0.526 55 P HA 0.067 nan 4.420 nan 0.000 0.228 55 P C 0.504 177.863 177.300 0.099 0.000 1.151 55 P CA 0.728 63.874 63.100 0.077 0.000 0.770 55 P CB 0.066 31.800 31.700 0.056 0.000 0.786 56 D N -1.293 119.182 120.400 0.125 0.000 2.327 56 D HA 0.072 4.713 4.640 0.001 0.000 0.205 56 D C 1.941 178.370 176.300 0.216 0.000 0.989 56 D CA 0.573 54.661 54.000 0.146 0.000 0.873 56 D CB -0.403 40.481 40.800 0.141 0.000 0.955 56 D HN 0.010 nan 8.370 nan 0.000 0.515 57 A N 1.514 124.496 122.820 0.269 0.000 1.884 57 A HA -0.179 4.141 4.320 0.001 0.000 0.219 57 A C 2.377 180.218 177.584 0.427 0.000 1.197 57 A CA 2.492 54.776 52.037 0.411 0.000 0.637 57 A CB -1.352 17.812 19.000 0.273 0.000 0.827 57 A HN 0.300 nan 8.150 nan 0.000 0.450 58 G N -0.829 108.133 108.800 0.269 0.000 2.491 58 G HA2 -0.078 3.883 3.960 0.001 0.000 0.218 58 G HA3 -0.078 3.883 3.960 0.001 0.000 0.218 58 G C 1.799 176.696 174.900 -0.005 0.000 1.180 58 G CA 1.957 47.055 45.100 -0.003 0.000 0.774 58 G HN 0.967 nan 8.290 nan 0.000 0.562 59 A N 0.442 123.309 122.820 0.079 0.000 1.873 59 A HA 0.046 4.366 4.320 0.001 0.000 0.215 59 A C 2.735 180.398 177.584 0.132 0.000 1.186 59 A CA 2.268 54.351 52.037 0.076 0.000 0.616 59 A CB -0.661 18.383 19.000 0.072 0.000 0.823 59 A HN 0.331 nan 8.150 nan 0.000 0.442 60 S N -0.729 115.093 115.700 0.204 0.000 2.348 60 S HA -0.123 4.348 4.470 0.001 0.000 0.221 60 S C 1.681 176.422 174.600 0.234 0.000 1.033 60 S CA 1.613 59.936 58.200 0.205 0.000 1.010 60 S CB -0.587 62.751 63.200 0.231 0.000 0.891 60 S HN 0.552 nan 8.310 nan 0.000 0.442 61 F N 2.142 122.180 119.950 0.146 0.000 2.075 61 F HA -0.164 4.364 4.527 0.001 0.000 0.297 61 F C 3.039 178.975 175.800 0.226 0.000 1.113 61 F CA 1.317 59.452 58.000 0.226 0.000 1.218 61 F CB -0.605 38.593 39.000 0.329 0.000 0.984 61 F HN 0.264 nan 8.300 nan 0.000 0.472 62 S N 0.402 116.263 115.700 0.269 0.000 2.368 62 S HA -0.210 4.261 4.470 0.001 0.000 0.225 62 S C 1.990 176.660 174.600 0.116 0.000 1.030 62 S CA 1.092 59.371 58.200 0.133 0.000 0.999 62 S CB -0.638 62.540 63.200 -0.037 0.000 0.844 62 S HN 0.345 nan 8.310 nan 0.000 0.459 63 R N -0.162 120.406 120.500 0.113 0.000 2.092 63 R HA 0.016 4.357 4.340 0.001 0.000 0.231 63 R C 2.601 178.956 176.300 0.091 0.000 1.119 63 R CA 1.354 57.505 56.100 0.083 0.000 0.970 63 R CB -0.519 29.826 30.300 0.075 0.000 0.864 63 R HN 0.622 nan 8.270 nan 0.000 0.440 64 H N -0.346 118.742 119.070 0.031 0.000 2.395 64 H HA -0.125 4.432 4.556 0.001 0.000 0.299 64 H C 1.819 177.128 175.328 -0.031 0.000 1.070 64 H CA 1.541 57.578 56.048 -0.019 0.000 1.356 64 H CB 0.058 29.778 29.762 -0.069 0.000 1.401 64 H HN 0.119 nan 8.280 nan 0.000 0.524 65 F N 1.360 121.229 119.950 -0.136 0.000 2.102 65 F HA -0.125 4.402 4.527 0.001 0.000 0.298 65 F C 2.609 178.268 175.800 -0.236 0.000 1.105 65 F CA 1.576 59.373 58.000 -0.339 0.000 1.239 65 F CB -0.698 37.807 39.000 -0.824 0.000 0.991 65 F HN 0.150 nan 8.300 nan 0.000 0.474 66 A N 0.541 123.461 122.820 0.165 0.000 1.908 66 A HA -0.089 4.232 4.320 0.001 0.000 0.218 66 A C 2.424 179.997 177.584 -0.018 0.000 1.181 66 A CA 1.996 54.077 52.037 0.075 0.000 0.627 66 A CB -1.618 17.400 19.000 0.030 0.000 0.818 66 A HN 0.546 nan 8.150 nan 0.000 0.445 67 A N -0.060 122.714 122.820 -0.076 0.000 1.898 67 A HA -0.199 4.122 4.320 0.001 0.000 0.216 67 A C 1.983 179.480 177.584 -0.145 0.000 1.181 67 A CA 2.068 54.044 52.037 -0.102 0.000 0.620 67 A CB -0.704 18.213 19.000 -0.138 0.000 0.819 67 A HN 0.603 nan 8.150 nan 0.000 0.442 68 N N -1.357 117.186 118.700 -0.261 0.000 2.188 68 N HA -0.105 4.636 4.740 0.001 0.000 0.184 68 N C 1.385 176.758 175.510 -0.229 0.000 1.018 68 N CA 1.460 54.342 53.050 -0.280 0.000 0.858 68 N CB -0.386 37.874 38.487 -0.378 0.000 0.989 68 N HN 0.455 nan 8.380 nan 0.000 0.426 69 F N 0.898 120.582 119.950 -0.444 0.000 2.069 69 F HA -0.118 4.410 4.527 0.002 0.000 0.298 69 F C 1.820 177.533 175.800 -0.145 0.000 1.113 69 F CA 1.340 59.109 58.000 -0.385 0.000 1.214 69 F CB -0.252 38.480 39.000 -0.448 0.000 0.978 69 F HN 0.031 nan 8.300 nan 0.000 0.474 70 L N 0.034 121.394 121.223 0.229 0.000 2.042 70 L HA -0.250 4.091 4.340 0.001 0.000 0.210 70 L C 2.214 179.145 176.870 0.101 0.000 1.076 70 L CA 1.465 56.425 54.840 0.200 0.000 0.749 70 L CB -0.902 41.241 42.059 0.140 0.000 0.893 70 L HN 0.177 nan 8.230 nan 0.000 0.432 71 D N -0.176 120.223 120.400 -0.002 0.000 2.084 71 D HA -0.159 4.482 4.640 0.001 0.000 0.194 71 D C 2.325 178.582 176.300 -0.072 0.000 0.990 71 D CA 1.271 55.248 54.000 -0.037 0.000 0.826 71 D CB -0.323 40.432 40.800 -0.076 0.000 0.971 71 D HN 0.098 nan 8.370 nan 0.000 0.453 72 V N 1.238 121.072 119.914 -0.134 0.000 2.392 72 V HA -0.245 3.876 4.120 0.001 0.000 0.249 72 V C 2.203 178.186 176.094 -0.184 0.000 1.059 72 V CA 1.330 63.522 62.300 -0.179 0.000 1.051 72 V CB -0.623 31.052 31.823 -0.248 0.000 0.658 72 V HN 0.085 nan 8.190 nan 0.000 0.455 73 F N 2.095 121.834 119.950 -0.351 0.000 2.069 73 F HA -0.111 4.417 4.527 0.001 0.000 0.298 73 F C 2.215 177.924 175.800 -0.152 0.000 1.113 73 F CA 1.898 59.711 58.000 -0.312 0.000 1.214 73 F CB -1.038 37.781 39.000 -0.302 0.000 0.978 73 F HN 0.136 nan 8.300 nan 0.000 0.474 74 G N -0.259 108.428 108.800 -0.188 0.000 2.446 74 G HA2 -0.275 3.686 3.960 0.001 0.000 0.217 74 G HA3 -0.275 3.686 3.960 0.001 0.000 0.217 74 G C 1.515 176.263 174.900 -0.254 0.000 1.168 74 G CA 0.991 45.942 45.100 -0.248 0.000 0.771 74 G HN 0.509 nan 8.290 nan 0.000 0.551 75 E N 0.053 120.143 120.200 -0.182 0.000 2.077 75 E HA -0.135 4.216 4.350 0.001 0.000 0.193 75 E C 2.363 178.857 176.600 -0.176 0.000 0.989 75 E CA 1.194 57.503 56.400 -0.152 0.000 0.800 75 E CB -0.072 29.556 29.700 -0.119 0.000 0.746 75 E HN 0.456 nan 8.360 nan 0.000 0.452 76 E N 0.773 120.842 120.200 -0.218 0.000 2.107 76 E HA -0.120 4.231 4.350 0.001 0.000 0.191 76 E C 1.997 178.462 176.600 -0.225 0.000 0.982 76 E CA 0.636 56.918 56.400 -0.198 0.000 0.809 76 E CB -0.035 29.550 29.700 -0.192 0.000 0.756 76 E HN 0.015 nan 8.360 nan 0.000 0.459 77 V N 1.072 120.775 119.914 -0.353 0.000 2.287 77 V HA -0.288 3.833 4.120 0.001 0.000 0.248 77 V C 2.421 178.395 176.094 -0.200 0.000 1.053 77 V CA 2.317 64.419 62.300 -0.331 0.000 1.027 77 V CB -0.492 31.015 31.823 -0.527 0.000 0.646 77 V HN 0.273 nan 8.190 nan 0.000 0.447 78 R N -0.395 119.994 120.500 -0.185 0.000 2.083 78 R HA -0.182 4.159 4.340 0.001 0.000 0.237 78 R C 2.546 178.788 176.300 -0.096 0.000 1.137 78 R CA 1.758 57.786 56.100 -0.120 0.000 0.951 78 R CB -0.502 29.735 30.300 -0.105 0.000 0.851 78 R HN 0.404 nan 8.270 nan 0.000 0.434 79 R N 0.883 121.323 120.500 -0.101 0.000 2.103 79 R HA -0.146 4.195 4.340 0.001 0.000 0.242 79 R C 2.096 178.354 176.300 -0.070 0.000 1.142 79 R CA 1.666 57.719 56.100 -0.079 0.000 0.960 79 R CB -0.190 30.061 30.300 -0.082 0.000 0.858 79 R HN 0.092 nan 8.270 nan 0.000 0.439 80 V N 1.184 121.049 119.914 -0.081 0.000 2.427 80 V HA -0.208 3.913 4.120 0.001 0.000 0.248 80 V C 2.301 178.363 176.094 -0.053 0.000 1.051 80 V CA 1.420 63.682 62.300 -0.064 0.000 1.048 80 V CB -0.287 31.494 31.823 -0.070 0.000 0.666 80 V HN 0.335 nan 8.190 nan 0.000 0.456 81 L N -0.493 120.693 121.223 -0.061 0.000 2.156 81 L HA -0.072 4.268 4.340 0.001 0.000 0.208 81 L C 2.467 179.314 176.870 -0.039 0.000 1.095 81 L CA 1.006 55.817 54.840 -0.048 0.000 0.770 81 L CB -0.444 41.584 42.059 -0.053 0.000 0.914 81 L HN 0.282 nan 8.230 nan 0.000 0.439 82 V N -0.436 119.453 119.914 -0.043 0.000 2.871 82 V HA 0.113 4.234 4.120 0.001 0.000 0.256 82 V C 1.250 177.325 176.094 -0.031 0.000 1.082 82 V CA 0.756 63.034 62.300 -0.035 0.000 1.105 82 V CB -0.028 31.772 31.823 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