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 1jni_1_A DATA FIRST_RESID 37 DATA SEQUENCE NQPPMVPHSV ANYQVTKNVN QCLNCHSPEN SRLSGATRIS PTHFMDRDGK DATA SEQUENCE VXXXXSPRRY FCLQCHVS 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 37 N HA 0.000 nan 4.740 nan 0.000 0.220 37 N C 0.000 175.491 175.510 -0.031 0.000 1.280 37 N CA 0.000 nan 53.050 nan 0.000 0.885 37 N CB 0.000 nan 38.487 nan 0.000 1.341 38 Q N 0.815 120.596 119.800 -0.030 0.000 2.392 38 Q HA 0.341 4.682 4.340 0.001 0.000 0.262 38 Q C -1.840 174.126 176.000 -0.056 0.000 1.003 38 Q CA -0.748 55.026 55.803 -0.049 0.000 0.888 38 Q CB 0.055 28.771 28.738 -0.037 0.000 1.260 38 Q HN 0.668 nan 8.270 nan 0.000 0.435 39 P HA 0.143 nan 4.420 nan 0.000 0.269 39 P C -2.382 174.913 177.300 -0.008 0.000 1.209 39 P CA -0.946 62.070 63.100 -0.140 0.000 0.776 39 P CB -0.477 30.892 31.700 -0.551 0.000 0.876 40 P HA 0.035 nan 4.420 nan 0.000 0.266 40 P C -0.042 177.362 177.300 0.173 0.000 1.195 40 P CA 0.355 63.528 63.100 0.123 0.000 0.768 40 P CB 0.435 32.203 31.700 0.113 0.000 0.838 41 M N 1.311 120.959 119.600 0.080 0.000 2.245 41 M HA 0.093 4.574 4.480 0.001 0.000 0.330 41 M C 0.102 176.403 176.300 0.003 0.000 1.098 41 M CA -0.303 55.028 55.300 0.052 0.000 1.172 41 M CB 0.416 33.027 32.600 0.018 0.000 1.467 41 M HN 0.064 nan 8.290 nan 0.000 0.454 42 V N 4.164 124.043 119.914 -0.059 0.000 2.427 42 V HA 0.126 4.247 4.120 0.001 0.000 0.268 42 V C -1.492 174.481 176.094 -0.202 0.000 1.046 42 V CA -0.920 61.250 62.300 -0.217 0.000 0.970 42 V CB 0.261 31.890 31.823 -0.323 0.000 1.001 42 V HN 0.725 nan 8.190 nan 0.000 0.476 43 P HA 0.115 nan 4.420 nan 0.000 0.255 43 P C -0.251 177.076 177.300 0.045 0.000 1.357 43 P CA 0.361 63.446 63.100 -0.024 0.000 0.839 43 P CB -0.074 31.649 31.700 0.039 0.000 1.356 44 H N -3.931 115.173 119.070 0.057 0.000 2.960 44 H HA 0.596 5.153 4.556 0.001 0.000 0.338 44 H C -0.641 174.729 175.328 0.070 0.000 1.261 44 H CA -1.141 54.946 56.048 0.065 0.000 1.136 44 H CB 0.256 30.071 29.762 0.089 0.000 1.875 44 H HN -0.267 nan 8.280 nan 0.000 0.550 45 S N -0.539 115.325 115.700 0.273 0.000 2.576 45 S HA 0.219 4.689 4.470 0.001 0.000 0.276 45 S C 0.880 175.633 174.600 0.254 0.000 1.339 45 S CA -0.055 58.243 58.200 0.164 0.000 1.039 45 S CB 0.175 63.416 63.200 0.067 0.000 0.902 45 S HN 0.967 nan 8.310 nan 0.000 0.516 46 V N 2.355 122.343 119.914 0.123 0.000 3.380 46 V HA 0.483 4.604 4.120 0.001 0.000 0.307 46 V C 1.744 177.833 176.094 -0.009 0.000 1.434 46 V CA 0.468 62.865 62.300 0.161 0.000 1.075 46 V CB -0.648 31.268 31.823 0.155 0.000 0.954 46 V HN 0.849 nan 8.190 nan 0.000 0.444 47 A N 1.797 124.568 122.820 -0.082 0.000 1.978 47 A HA -0.168 4.153 4.320 0.001 0.000 0.220 47 A C 1.799 179.278 177.584 -0.175 0.000 1.170 47 A CA 2.370 54.347 52.037 -0.100 0.000 0.636 47 A CB -0.658 18.292 19.000 -0.084 0.000 0.810 47 A HN 0.619 nan 8.150 nan 0.000 0.448 48 N N -1.464 116.994 118.700 -0.402 0.000 2.336 48 N HA 0.127 4.867 4.740 0.001 0.000 0.189 48 N C -0.917 174.389 175.510 -0.339 0.000 1.113 48 N CA 0.264 53.052 53.050 -0.438 0.000 0.858 48 N CB 0.012 38.144 38.487 -0.592 0.000 0.970 48 N HN 0.640 nan 8.380 nan 0.000 0.471 49 Y N 0.798 121.117 120.300 0.033 0.000 2.345 49 Y HA 0.288 4.838 4.550 0.001 0.000 0.331 49 Y C 0.451 176.368 175.900 0.029 0.000 0.959 49 Y CA -1.117 57.001 58.100 0.029 0.000 1.204 49 Y CB 1.247 39.730 38.460 0.039 0.000 1.135 49 Y HN -0.166 nan 8.280 nan 0.000 0.477 50 Q N 2.836 122.742 119.800 0.177 0.000 2.288 50 Q HA 0.513 4.854 4.340 0.001 0.000 0.254 50 Q C -1.440 174.624 176.000 0.105 0.000 0.932 50 Q CA -0.473 55.403 55.803 0.121 0.000 0.902 50 Q CB 1.103 29.901 28.738 0.100 0.000 1.203 50 Q HN 0.588 nan 8.270 nan 0.000 0.415 51 V N 4.473 124.459 119.914 0.119 0.000 2.398 51 V HA 0.380 4.501 4.120 0.001 0.000 0.282 51 V C -0.158 176.122 176.094 0.309 0.000 1.014 51 V CA -0.435 61.936 62.300 0.119 0.000 0.838 51 V CB 0.964 32.827 31.823 0.065 0.000 1.018 51 V HN 1.020 nan 8.190 nan 0.000 0.432 52 T N 0.580 115.330 114.554 0.327 0.000 2.693 52 T HA 0.678 5.029 4.350 0.001 0.000 0.278 52 T C 1.303 176.256 174.700 0.422 0.000 0.994 52 T CA 0.095 62.436 62.100 0.402 0.000 1.033 52 T CB 1.830 70.830 68.868 0.220 0.000 1.342 52 T HN 0.478 nan 8.240 nan 0.000 0.538 53 K N 0.604 121.190 120.400 0.310 0.000 2.074 53 K HA -0.080 4.241 4.320 0.001 0.000 0.209 53 K C 1.624 178.279 176.600 0.091 0.000 1.048 53 K CA 2.134 58.528 56.287 0.179 0.000 0.926 53 K CB -1.285 31.287 32.500 0.120 0.000 0.713 53 K HN 0.711 nan 8.250 nan 0.000 0.444 54 N N -0.554 118.216 118.700 0.117 0.000 2.184 54 N HA 0.154 4.895 4.740 0.001 0.000 0.206 54 N C -1.044 174.535 175.510 0.115 0.000 1.151 54 N CA 0.165 53.268 53.050 0.089 0.000 0.878 54 N CB 1.409 39.932 38.487 0.060 0.000 1.014 54 N HN 0.199 nan 8.380 nan 0.000 0.512 55 V N 1.692 121.697 119.914 0.152 0.000 2.577 55 V HA 0.345 4.466 4.120 0.001 0.000 0.303 55 V C -0.566 175.583 176.094 0.091 0.000 1.042 55 V CA -0.907 61.460 62.300 0.112 0.000 0.872 55 V CB 2.327 34.206 31.823 0.092 0.000 0.998 55 V HN 0.058 nan 8.190 nan 0.000 0.423 56 N N 3.395 122.106 118.700 0.019 0.000 2.609 56 N HA 0.285 5.026 4.740 0.001 0.000 0.268 56 N C 0.480 175.937 175.510 -0.088 0.000 1.106 56 N CA -0.309 52.666 53.050 -0.126 0.000 0.823 56 N CB 2.034 40.303 38.487 -0.364 0.000 1.263 56 N HN 0.693 nan 8.380 nan 0.000 0.533 57 Q N 0.637 120.410 119.800 -0.045 0.000 2.378 57 Q HA 0.008 4.349 4.340 0.001 0.000 0.205 57 Q C 1.494 177.375 176.000 -0.199 0.000 0.954 57 Q CA 0.875 56.645 55.803 -0.055 0.000 0.901 57 Q CB 0.221 29.008 28.738 0.081 0.000 0.981 57 Q HN 0.682 nan 8.270 nan 0.000 0.483 58 C N 0.468 119.656 119.300 -0.187 0.000 2.411 58 C HA -0.109 4.351 4.460 0.001 0.000 0.279 58 C C 2.245 177.169 174.990 -0.109 0.000 1.288 58 C CA 0.510 59.414 59.018 -0.189 0.000 1.764 58 C CB -0.911 26.741 27.740 -0.147 0.000 1.974 58 C HN 0.477 nan 8.230 nan 0.000 0.498 59 L N 1.479 122.633 121.223 -0.115 0.000 2.552 59 L HA -0.026 4.315 4.340 0.001 0.000 0.227 59 L C 1.818 178.649 176.870 -0.065 0.000 1.146 59 L CA 0.558 55.359 54.840 -0.065 0.000 0.858 59 L CB -0.636 41.386 42.059 -0.062 0.000 0.969 59 L HN 0.409 nan 8.230 nan 0.000 0.451 60 N N -0.670 117.968 118.700 -0.103 0.000 2.364 60 N HA -0.129 4.612 4.740 0.001 0.000 0.183 60 N C 1.553 176.987 175.510 -0.127 0.000 1.022 60 N CA 1.168 54.158 53.050 -0.100 0.000 0.883 60 N CB -0.128 38.293 38.487 -0.109 0.000 0.965 60 N HN 0.374 nan 8.380 nan 0.000 0.438 61 C N -1.827 117.367 119.300 -0.176 0.000 2.553 61 C HA 0.215 4.676 4.460 0.001 0.000 0.447 61 C C 1.844 176.678 174.990 -0.259 0.000 1.351 61 C CA -0.354 58.511 59.018 -0.255 0.000 2.354 61 C CB -0.356 27.147 27.740 -0.395 0.000 2.905 61 C HN 0.475 nan 8.230 nan 0.000 0.554 62 H N 1.766 120.764 119.070 -0.120 0.000 2.539 62 H HA 0.124 4.681 4.556 0.002 0.000 0.269 62 H C 1.191 176.477 175.328 -0.069 0.000 0.980 62 H CA 0.674 56.660 56.048 -0.105 0.000 1.152 62 H CB 0.101 29.776 29.762 -0.145 0.000 1.407 62 H HN 0.516 nan 8.280 nan 0.000 0.564 63 S N 1.119 116.844 115.700 0.042 0.000 2.584 63 S HA 0.041 4.511 4.470 0.001 0.000 0.270 63 S C -1.645 172.991 174.600 0.060 0.000 1.346 63 S CA -1.115 57.128 58.200 0.071 0.000 1.018 63 S CB 1.596 64.829 63.200 0.055 0.000 0.899 63 S HN -0.088 nan 8.310 nan 0.000 0.542 64 P HA -0.185 nan 4.420 nan 0.000 0.216 64 P C 1.523 178.826 177.300 0.004 0.000 1.150 64 P CA 1.481 64.599 63.100 0.031 0.000 0.843 64 P CB -0.055 31.642 31.700 -0.004 0.000 0.787 65 E N -1.425 118.778 120.200 0.006 0.000 2.358 65 E HA -0.076 4.274 4.350 0.001 0.000 0.195 65 E C 1.040 177.629 176.600 -0.018 0.000 1.010 65 E CA 0.914 57.309 56.400 -0.008 0.000 0.856 65 E CB -0.802 28.895 29.700 -0.005 0.000 0.795 65 E HN 0.355 nan 8.360 nan 0.000 0.504 66 N N 0.516 119.202 118.700 -0.025 0.000 2.197 66 N HA 0.006 4.746 4.740 0.001 0.000 0.201 66 N C 1.469 176.939 175.510 -0.067 0.000 1.148 66 N CA 0.397 53.419 53.050 -0.047 0.000 0.883 66 N CB 0.669 39.119 38.487 -0.061 0.000 1.012 66 N HN 0.098 nan 8.380 nan 0.000 0.507 67 S N 1.671 117.338 115.700 -0.055 0.000 2.368 67 S HA -0.186 4.285 4.470 0.001 0.000 0.225 67 S C 2.379 176.941 174.600 -0.064 0.000 1.030 67 S CA 1.857 60.014 58.200 -0.071 0.000 0.999 67 S CB 0.062 63.242 63.200 -0.033 0.000 0.844 67 S HN 0.476 nan 8.310 nan 0.000 0.459 68 R N 0.801 121.275 120.500 -0.044 0.000 2.075 68 R HA 0.145 4.486 4.340 0.001 0.000 0.232 68 R C 2.306 178.580 176.300 -0.043 0.000 1.126 68 R CA 1.675 57.752 56.100 -0.037 0.000 0.963 68 R CB -1.690 28.594 30.300 -0.027 0.000 0.858 68 R HN 0.549 nan 8.270 nan 0.000 0.435 69 L N 1.103 122.298 121.223 -0.047 0.000 2.056 69 L HA -0.045 4.296 4.340 0.001 0.000 0.207 69 L C 2.507 179.339 176.870 -0.062 0.000 1.078 69 L CA 2.727 57.538 54.840 -0.048 0.000 0.749 69 L CB -0.216 41.816 42.059 -0.044 0.000 0.901 69 L HN 0.486 nan 8.230 nan 0.000 0.433 70 S N -1.597 114.051 115.700 -0.087 0.000 2.528 70 S HA 0.262 4.733 4.470 0.001 0.000 0.219 70 S C 1.671 176.202 174.600 -0.115 0.000 0.985 70 S CA 0.303 58.435 58.200 -0.114 0.000 0.914 70 S CB -0.132 62.969 63.200 -0.166 0.000 0.776 70 S HN 0.798 nan 8.310 nan 0.000 0.526 71 G N 0.976 109.719 108.800 -0.096 0.000 2.179 71 G HA2 -0.158 3.803 3.960 0.001 0.000 0.260 71 G HA3 -0.158 3.803 3.960 0.001 0.000 0.260 71 G C 0.243 175.082 174.900 -0.101 0.000 0.977 71 G CA 0.030 45.082 45.100 -0.081 0.000 0.641 71 G HN 1.344 nan 8.290 nan 0.000 0.533 72 A N 0.490 123.199 122.820 -0.186 0.000 2.363 72 A HA 0.694 5.015 4.320 0.001 0.000 0.270 72 A C 0.776 178.284 177.584 -0.126 0.000 1.121 72 A CA 0.791 52.656 52.037 -0.287 0.000 0.800 72 A CB 0.413 18.930 19.000 -0.805 0.000 1.052 72 A HN 0.746 nan 8.150 nan 0.000 0.493 73 T N 2.644 117.221 114.554 0.038 0.000 2.902 73 T HA 0.120 4.471 4.350 0.001 0.000 0.301 73 T C 0.760 175.547 174.700 0.144 0.000 1.012 73 T CA 0.342 62.496 62.100 0.089 0.000 1.151 73 T CB -0.043 68.882 68.868 0.095 0.000 0.946 73 T HN 0.667 nan 8.240 nan 0.000 0.542 74 R N 3.078 123.618 120.500 0.065 0.000 2.590 74 R HA 0.176 4.516 4.340 0.001 0.000 0.274 74 R C 0.580 176.894 176.300 0.024 0.000 1.061 74 R CA -0.572 55.565 56.100 0.061 0.000 1.081 74 R CB 0.144 30.470 30.300 0.043 0.000 0.984 74 R HN 0.707 nan 8.270 nan 0.000 0.448 75 I N 1.476 122.032 120.570 -0.023 0.000 2.683 75 I HA 0.090 4.261 4.170 0.001 0.000 0.286 75 I C -0.082 176.056 176.117 0.035 0.000 1.175 75 I CA -0.091 61.082 61.300 -0.212 0.000 1.429 75 I CB 1.054 38.802 38.000 -0.419 0.000 1.371 75 I HN 0.406 nan 8.210 nan 0.000 0.569 76 S N 6.159 121.894 115.700 0.057 0.000 2.614 76 S HA 0.205 4.676 4.470 0.001 0.000 0.265 76 S C -1.397 173.405 174.600 0.337 0.000 1.303 76 S CA -0.743 57.574 58.200 0.196 0.000 1.000 76 S CB 0.765 64.074 63.200 0.183 0.000 0.935 76 S HN 0.597 nan 8.310 nan 0.000 0.551 77 P HA -0.126 nan 4.420 nan 0.000 0.220 77 P C 1.524 178.988 177.300 0.274 0.000 1.144 77 P CA 1.227 64.497 63.100 0.283 0.000 0.800 77 P CB -0.514 31.266 31.700 0.132 0.000 0.772 78 T N -4.602 110.085 114.554 0.222 0.000 2.849 78 T HA -0.214 4.137 4.350 0.001 0.000 0.270 78 T C 1.397 176.130 174.700 0.056 0.000 1.066 78 T CA 1.462 63.633 62.100 0.119 0.000 1.130 78 T CB -1.235 67.668 68.868 0.059 0.000 0.864 78 T HN 0.252 nan 8.240 nan 0.000 0.481 79 H N -0.638 118.461 119.070 0.049 0.000 2.548 79 H HA 0.346 4.903 4.556 0.002 0.000 0.268 79 H C 0.985 176.170 175.328 -0.239 0.000 0.975 79 H CA 0.481 56.465 56.048 -0.107 0.000 1.195 79 H CB -0.136 29.512 29.762 -0.189 0.000 1.397 79 H HN 0.479 nan 8.280 nan 0.000 0.572 80 F N -0.342 119.681 119.950 0.121 0.000 2.680 80 F HA 0.144 4.672 4.527 0.000 0.000 0.290 80 F C 1.133 176.959 175.800 0.044 0.000 1.114 80 F CA -0.419 57.625 58.000 0.074 0.000 1.333 80 F CB 0.269 39.307 39.000 0.063 0.000 1.091 80 F HN -0.011 nan 8.300 nan 0.000 0.606 81 M N 1.530 121.253 119.600 0.205 0.000 2.248 81 M HA 0.201 4.682 4.480 0.001 0.000 0.337 81 M C -0.116 176.227 176.300 0.072 0.000 1.121 81 M CA -0.558 54.813 55.300 0.118 0.000 1.155 81 M CB 0.385 33.036 32.600 0.085 0.000 1.514 81 M HN 0.063 nan 8.290 nan 0.000 0.452 82 D N 2.451 122.885 120.400 0.057 0.000 2.440 82 D HA 0.286 4.926 4.640 0.001 0.000 0.269 82 D C 1.406 177.721 176.300 0.025 0.000 1.249 82 D CA 0.208 54.230 54.000 0.036 0.000 1.055 82 D CB 0.205 41.024 40.800 0.032 0.000 1.104 82 D HN 0.750 nan 8.370 nan 0.000 0.561 83 R N -0.108 120.402 120.500 0.017 0.000 2.127 83 R HA -0.118 4.222 4.340 0.001 0.000 0.238 83 R C 1.320 177.627 176.300 0.011 0.000 1.134 83 R CA 2.153 58.259 56.100 0.011 0.000 0.975 83 R CB -1.318 28.986 30.300 0.008 0.000 0.865 83 R HN 0.660 nan 8.270 nan 0.000 0.447 84 D N -1.856 118.553 120.400 0.014 0.000 2.340 84 D HA 0.209 4.850 4.640 0.001 0.000 0.217 84 D C 0.987 177.297 176.300 0.017 0.000 1.081 84 D CA 0.775 54.783 54.000 0.013 0.000 0.842 84 D CB 0.697 41.504 40.800 0.012 0.000 0.934 84 D HN 0.596 nan 8.370 nan 0.000 0.511 85 G N 0.512 109.326 108.800 0.022 0.000 2.176 85 G HA2 -0.249 3.712 3.960 0.001 0.000 0.232 85 G HA3 -0.249 3.712 3.960 0.001 0.000 0.232 85 G C 0.643 175.563 174.900 0.033 0.000 0.986 85 G CA 0.294 45.411 45.100 0.028 0.000 0.643 85 G HN 0.634 nan 8.290 nan 0.000 0.522 86 K N 0.584 121.003 120.400 0.031 0.000 2.297 86 K HA 0.834 5.155 4.320 0.001 0.000 0.286 86 K C 0.470 177.097 176.600 0.044 0.000 1.053 86 K CA 0.322 56.627 56.287 0.030 0.000 0.940 86 K CB 1.643 34.157 32.500 0.023 0.000 1.019 86 K HN 0.956 nan 8.250 nan 0.000 0.475 93 P HA 0.464 nan 4.420 nan 0.000 0.268 93 P C 0.876 178.102 177.300 -0.122 0.000 1.204 93 P CA 0.240 63.085 63.100 -0.424 0.000 0.768 93 P CB 0.601 31.969 31.700 -0.552 0.000 0.842 94 R N 3.514 123.963 120.500 -0.085 0.000 2.153 94 R HA -0.004 4.337 4.340 0.001 0.000 0.218 94 R C 1.494 177.789 176.300 -0.009 0.000 1.072 94 R CA 0.999 57.085 56.100 -0.023 0.000 0.990 94 R CB -0.724 29.576 30.300 -0.000 0.000 0.889 94 R HN 0.495 nan 8.270 nan 0.000 0.452 95 R N 0.328 120.803 120.500 -0.043 0.000 2.608 95 R HA 0.229 4.569 4.340 0.001 0.000 0.277 95 R C -0.220 176.098 176.300 0.029 0.000 1.341 95 R CA -0.231 55.864 56.100 -0.010 0.000 1.199 95 R CB 0.055 30.292 30.300 -0.105 0.000 1.156 95 R HN 0.621 nan 8.270 nan 0.000 0.558 96 Y N 1.416 121.642 120.300 -0.124 0.000 2.506 96 Y HA 0.197 4.749 4.550 0.003 0.000 0.287 96 Y C 0.203 175.933 175.900 -0.283 0.000 1.147 96 Y CA 0.164 58.099 58.100 -0.275 0.000 1.241 96 Y CB 0.582 38.765 38.460 -0.462 0.000 1.279 96 Y HN 0.244 nan 8.280 nan 0.000 0.527 97 F N 1.258 121.283 119.950 0.124 0.000 2.619 97 F HA 0.139 4.665 4.527 -0.002 0.000 0.350 97 F C 1.322 177.127 175.800 0.009 0.000 1.259 97 F CA -0.586 57.440 58.000 0.042 0.000 1.204 97 F CB -0.321 38.747 39.000 0.112 0.000 1.556 97 F HN 0.214 nan 8.300 nan 0.000 0.650 98 C N 0.748 120.089 119.300 0.068 0.000 2.385 98 C HA -0.250 4.210 4.460 0.001 0.000 0.275 98 C C 2.535 177.620 174.990 0.159 0.000 1.207 98 C CA 0.725 59.799 59.018 0.094 0.000 1.760 98 C CB -0.955 26.766 27.740 -0.031 0.000 2.051 98 C HN 0.705 nan 8.230 nan 0.000 0.467 99 L N 0.545 121.844 121.223 0.126 0.000 2.599 99 L HA -0.043 4.298 4.340 0.001 0.000 0.230 99 L C 2.515 179.436 176.870 0.085 0.000 1.141 99 L CA 0.572 55.476 54.840 0.107 0.000 0.877 99 L CB -0.710 41.401 42.059 0.087 0.000 1.009 99 L HN 0.523 nan 8.230 nan 0.000 0.447 100 Q N -0.959 118.899 119.800 0.096 0.000 2.230 100 Q HA -0.135 4.205 4.340 0.001 0.000 0.202 100 Q C 2.039 178.050 176.000 0.018 0.000 0.963 100 Q CA 1.313 57.148 55.803 0.054 0.000 0.866 100 Q CB 0.135 28.915 28.738 0.069 0.000 0.931 100 Q HN 0.596 nan 8.270 nan 0.000 0.452 101 C N -1.548 117.757 119.300 0.008 0.000 2.478 101 C HA 0.183 4.644 4.460 0.001 0.000 0.397 101 C C 0.860 175.757 174.990 -0.156 0.000 1.360 101 C CA -0.462 58.496 59.018 -0.100 0.000 2.191 101 C CB -0.105 27.528 27.740 -0.178 0.000 2.654 101 C HN 0.397 nan 8.230 nan 0.000 0.548 102 H N 0.888 119.955 119.070 -0.005 0.000 2.502 102 H HA 0.505 5.062 4.556 0.001 0.000 0.327 102 H C -0.622 174.692 175.328 -0.023 0.000 1.099 102 H CA 0.444 56.480 56.048 -0.021 0.000 1.323 102 H CB 1.357 31.095 29.762 -0.040 0.000 1.450 102 H HN 0.058 nan 8.280 nan 0.000 0.502 103 V N 2.270 122.234 119.914 0.082 0.000 2.581 103 V HA 0.134 4.255 4.120 0.001 0.000 0.303 103 V C 0.671 176.776 176.094 0.018 0.000 1.041 103 V CA -0.588 61.734 62.300 0.037 0.000 0.907 103 V CB 1.881 33.713 31.823 0.015 0.000 0.994 103 V HN 0.771 nan 8.190 nan 0.000 0.442 104 S N 0.000 115.701 115.700 0.001 0.000 0.000 104 S HA 0.000 4.471 4.470 0.001 0.000 0.000 104 S CA 0.000 58.184 58.200 -0.026 0.000 0.000 104 S CB 0.000 63.185 63.200 -0.025 0.000 0.000 104 S HN 0.000 nan 8.310 nan 0.000 0.000