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 3h0h_1_A DATA FIRST_RESID 80 DATA SEQUENCE GGTGVTLFVA LYDYEAITED DLSFHKGEKF QILNSSEGDW WEARSLTTGE DATA SEQUENCE TGYIPSNYVA PVD 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 80 G HA2 0.000 nan 3.960 nan 0.000 0.244 80 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 80 G C 0.000 174.896 174.900 -0.006 0.000 0.946 80 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 81 G N -0.866 107.930 108.800 -0.006 0.000 4.250 81 G HA2 0.420 4.380 3.960 0.001 0.000 0.295 81 G HA3 0.420 4.380 3.960 0.001 0.000 0.295 81 G C 0.853 175.750 174.900 -0.005 0.000 1.081 81 G CA 1.233 46.330 45.100 -0.006 0.000 0.854 81 G HN 0.647 nan 8.290 nan 0.000 0.524 82 T N 0.439 114.990 114.554 -0.006 0.000 2.701 82 T HA -0.060 4.291 4.350 0.001 0.000 0.263 82 T C 2.563 177.261 174.700 -0.002 0.000 1.040 82 T CA 1.741 63.839 62.100 -0.004 0.000 1.147 82 T CB -0.202 68.658 68.868 -0.013 0.000 0.865 82 T HN 0.332 nan 8.240 nan 0.000 0.426 83 G N 1.355 110.146 108.800 -0.016 0.000 2.448 83 G HA2 -0.136 3.824 3.960 0.001 0.000 0.219 83 G HA3 -0.136 3.824 3.960 0.001 0.000 0.219 83 G C 1.668 176.572 174.900 0.007 0.000 1.127 83 G CA 1.118 46.206 45.100 -0.021 0.000 0.766 83 G HN 0.565 nan 8.290 nan 0.000 0.552 84 V N -1.298 118.622 119.914 0.010 0.000 3.380 84 V HA 0.132 4.252 4.120 0.001 0.000 0.268 84 V C 1.069 177.178 176.094 0.025 0.000 1.168 84 V CA 0.568 62.878 62.300 0.015 0.000 1.156 84 V CB -1.196 30.628 31.823 0.003 0.000 0.785 84 V HN 0.062 nan 8.190 nan 0.000 0.487 85 T N 3.880 118.454 114.554 0.033 0.000 2.867 85 T HA 0.387 4.737 4.350 0.001 0.000 0.297 85 T C -0.074 174.666 174.700 0.067 0.000 0.989 85 T CA 0.336 62.434 62.100 -0.003 0.000 1.159 85 T CB 0.303 69.153 68.868 -0.029 0.000 0.928 85 T HN 0.330 nan 8.240 nan 0.000 0.538 86 L N 3.033 124.242 121.223 -0.024 0.000 2.360 86 L HA 0.663 5.004 4.340 0.001 0.000 0.271 86 L C -0.396 176.449 176.870 -0.042 0.000 1.057 86 L CA -0.898 53.994 54.840 0.087 0.000 0.803 86 L CB 0.900 42.985 42.059 0.044 0.000 1.207 86 L HN 0.504 nan 8.230 nan 0.000 0.445 87 F N 0.572 120.605 119.950 0.137 0.000 2.579 87 F HA 0.658 5.185 4.527 0.000 0.000 0.324 87 F C -0.111 175.805 175.800 0.193 0.000 1.058 87 F CA -0.708 57.395 58.000 0.172 0.000 0.944 87 F CB 2.170 41.313 39.000 0.238 0.000 1.245 87 F HN 0.017 nan 8.300 nan 0.000 0.477 88 V N 1.813 121.906 119.914 0.298 0.000 2.735 88 V HA 0.840 4.960 4.120 0.001 0.000 0.310 88 V C -0.816 175.424 176.094 0.242 0.000 1.061 88 V CA -0.840 61.598 62.300 0.229 0.000 0.913 88 V CB 1.689 33.568 31.823 0.093 0.000 1.005 88 V HN 0.951 nan 8.190 nan 0.000 0.428 89 A N 5.881 128.869 122.820 0.280 0.000 2.492 89 A HA 0.453 4.773 4.320 0.001 0.000 0.254 89 A C 0.694 178.384 177.584 0.175 0.000 1.091 89 A CA -0.041 52.171 52.037 0.292 0.000 0.768 89 A CB 0.151 19.450 19.000 0.497 0.000 1.028 89 A HN 0.999 nan 8.150 nan 0.000 0.498 90 L N 1.340 122.596 121.223 0.054 0.000 2.477 90 L HA 0.146 4.486 4.340 0.001 0.000 0.220 90 L C -0.499 175.996 176.870 -0.625 0.000 1.106 90 L CA 0.563 55.191 54.840 -0.354 0.000 0.851 90 L CB -0.284 41.423 42.059 -0.587 0.000 0.994 90 L HN 0.751 nan 8.230 nan 0.000 0.462 91 Y N -1.685 118.765 120.300 0.250 0.000 2.562 91 Y HA 0.332 4.882 4.550 -0.001 0.000 0.345 91 Y C -0.276 175.881 175.900 0.428 0.000 1.045 91 Y CA -1.825 56.415 58.100 0.233 0.000 1.028 91 Y CB 0.831 39.307 38.460 0.027 0.000 1.297 91 Y HN -0.194 nan 8.280 nan 0.000 0.463 92 D N 0.659 121.335 120.400 0.460 0.000 2.368 92 D HA 0.135 4.776 4.640 0.001 0.000 0.240 92 D C -1.214 175.192 176.300 0.177 0.000 1.169 92 D CA 0.606 54.784 54.000 0.296 0.000 0.906 92 D CB 0.693 41.623 40.800 0.216 0.000 1.187 92 D HN 0.510 nan 8.370 nan 0.000 0.435 93 Y N -0.229 119.781 120.300 -0.484 0.000 2.441 93 Y HA 0.232 4.786 4.550 0.007 0.000 0.334 93 Y C -1.269 174.310 175.900 -0.535 0.000 1.061 93 Y CA -0.673 57.029 58.100 -0.663 0.000 1.032 93 Y CB 1.499 39.092 38.460 -1.446 0.000 1.266 93 Y HN 0.224 nan 8.280 nan 0.000 0.441 94 E N 4.673 124.223 120.200 -1.083 0.000 2.114 94 E HA 0.641 4.992 4.350 0.001 0.000 0.266 94 E C -0.801 175.243 176.600 -0.926 0.000 0.896 94 E CA -0.856 55.095 56.400 -0.749 0.000 0.750 94 E CB 1.373 30.822 29.700 -0.418 0.000 1.121 94 E HN 0.735 nan 8.360 nan 0.000 0.413 95 A N 2.957 125.462 122.820 -0.525 0.000 2.366 95 A HA 0.300 4.621 4.320 0.001 0.000 0.249 95 A C 0.778 178.291 177.584 -0.117 0.000 1.084 95 A CA -0.155 51.780 52.037 -0.170 0.000 0.794 95 A CB 0.038 19.116 19.000 0.129 0.000 1.034 95 A HN 0.817 nan 8.150 nan 0.000 0.491 96 I N -1.555 118.996 120.570 -0.031 0.000 4.154 96 I HA 0.281 4.452 4.170 0.001 0.000 0.334 96 I C 0.440 176.546 176.117 -0.018 0.000 1.371 96 I CA 0.352 61.629 61.300 -0.038 0.000 1.110 96 I CB 0.242 38.217 38.000 -0.040 0.000 1.085 96 I HN 0.535 nan 8.210 nan 0.000 0.398 97 T N -2.133 112.423 114.554 0.003 0.000 2.903 97 T HA 0.331 4.682 4.350 0.001 0.000 0.299 97 T C 0.654 175.372 174.700 0.031 0.000 1.093 97 T CA -0.070 62.029 62.100 -0.001 0.000 1.002 97 T CB 2.216 71.063 68.868 -0.035 0.000 1.127 97 T HN 0.387 nan 8.240 nan 0.000 0.488 98 E N 0.911 121.127 120.200 0.027 0.000 2.204 98 E HA -0.175 4.175 4.350 0.001 0.000 0.195 98 E C 0.670 177.312 176.600 0.071 0.000 0.990 98 E CA 1.284 57.709 56.400 0.043 0.000 0.821 98 E CB -0.193 29.525 29.700 0.029 0.000 0.750 98 E HN 0.663 nan 8.360 nan 0.000 0.477 99 D N 0.994 121.446 120.400 0.086 0.000 2.347 99 D HA -0.004 4.636 4.640 0.001 0.000 0.215 99 D C -0.277 176.160 176.300 0.228 0.000 0.976 99 D CA 0.548 54.638 54.000 0.150 0.000 0.884 99 D CB 0.039 40.957 40.800 0.197 0.000 0.915 99 D HN 0.229 nan 8.370 nan 0.000 0.526 100 D N 0.405 120.924 120.400 0.199 0.000 2.217 100 D HA 0.255 4.895 4.640 0.001 0.000 0.248 100 D C 0.104 176.574 176.300 0.284 0.000 1.008 100 D CA -0.585 53.590 54.000 0.292 0.000 0.914 100 D CB 1.868 42.842 40.800 0.291 0.000 1.182 100 D HN -0.207 nan 8.370 nan 0.000 0.451 101 L N 1.062 122.499 121.223 0.358 0.000 2.334 101 L HA 0.308 4.648 4.340 0.001 0.000 0.277 101 L C 0.588 177.732 176.870 0.457 0.000 1.075 101 L CA -0.281 54.789 54.840 0.382 0.000 0.804 101 L CB 0.940 43.263 42.059 0.440 0.000 1.174 101 L HN 0.217 nan 8.230 nan 0.000 0.438 102 S N 3.339 119.216 115.700 0.295 0.000 2.585 102 S HA 0.828 5.298 4.470 0.001 0.000 0.277 102 S C -0.608 174.171 174.600 0.298 0.000 1.241 102 S CA -0.324 57.945 58.200 0.115 0.000 1.041 102 S CB 0.977 64.150 63.200 -0.044 0.000 0.987 102 S HN 0.400 nan 8.310 nan 0.000 0.512 103 F N -0.904 119.145 119.950 0.166 0.000 2.713 103 F HA 0.538 5.069 4.527 0.006 0.000 0.311 103 F C -0.933 174.947 175.800 0.132 0.000 1.141 103 F CA -1.173 56.951 58.000 0.206 0.000 0.939 103 F CB 0.831 40.121 39.000 0.484 0.000 1.325 103 F HN 0.387 nan 8.300 nan 0.000 0.453 104 H N 1.116 120.459 119.070 0.455 0.000 2.479 104 H HA 0.326 4.881 4.556 -0.002 0.000 0.335 104 H C -0.521 175.052 175.328 0.410 0.000 1.142 104 H CA -0.860 55.382 56.048 0.324 0.000 1.234 104 H CB 2.048 31.925 29.762 0.191 0.000 1.503 104 H HN 0.781 nan 8.280 nan 0.000 0.510 105 K N 0.601 121.293 120.400 0.487 0.000 2.569 105 K HA -0.070 4.250 4.320 0.001 0.000 0.280 105 K C 0.796 177.522 176.600 0.209 0.000 0.984 105 K CA 1.344 57.815 56.287 0.306 0.000 1.064 105 K CB -0.043 32.563 32.500 0.178 0.000 0.866 105 K HN 0.947 nan 8.250 nan 0.000 0.492 106 G N 2.751 111.644 108.800 0.156 0.000 2.241 106 G HA2 -0.262 3.699 3.960 0.001 0.000 0.244 106 G HA3 -0.262 3.699 3.960 0.001 0.000 0.244 106 G C -0.287 174.653 174.900 0.066 0.000 0.998 106 G CA 0.252 45.402 45.100 0.083 0.000 0.621 106 G HN 0.697 nan 8.290 nan 0.000 0.519 107 E N 1.132 121.395 120.200 0.106 0.000 2.354 107 E HA 0.483 4.834 4.350 0.001 0.000 0.269 107 E C 0.310 176.766 176.600 -0.239 0.000 1.036 107 E CA 0.096 56.460 56.400 -0.061 0.000 0.876 107 E CB 0.703 30.377 29.700 -0.043 0.000 1.009 107 E HN 0.379 nan 8.360 nan 0.000 0.416 108 K N 1.772 121.936 120.400 -0.394 0.000 2.185 108 K HA 0.563 4.883 4.320 0.001 0.000 0.240 108 K C -0.889 175.305 176.600 -0.677 0.000 0.983 108 K CA -0.633 55.469 56.287 -0.308 0.000 0.873 108 K CB 1.064 33.496 32.500 -0.113 0.000 1.118 108 K HN 0.278 nan 8.250 nan 0.000 0.441 109 F N 0.431 120.409 119.950 0.048 0.000 2.591 109 F HA 0.215 4.741 4.527 -0.001 0.000 0.309 109 F C -0.185 175.672 175.800 0.096 0.000 1.098 109 F CA -0.853 57.176 58.000 0.049 0.000 0.937 109 F CB 2.179 41.191 39.000 0.019 0.000 1.250 109 F HN 0.347 nan 8.300 nan 0.000 0.447 110 Q N 3.518 123.459 119.800 0.235 0.000 2.256 110 Q HA 0.448 4.789 4.340 0.001 0.000 0.254 110 Q C -1.096 175.003 176.000 0.164 0.000 0.916 110 Q CA -0.668 55.239 55.803 0.174 0.000 0.932 110 Q CB 0.989 29.782 28.738 0.093 0.000 1.207 110 Q HN 0.492 nan 8.270 nan 0.000 0.426 111 I N 6.171 126.810 120.570 0.114 0.000 2.352 111 I HA 0.027 4.198 4.170 0.001 0.000 0.290 111 I C 0.826 176.912 176.117 -0.052 0.000 1.036 111 I CA 0.126 61.420 61.300 -0.010 0.000 1.336 111 I CB 0.903 38.766 38.000 -0.227 0.000 1.407 111 I HN 0.868 nan 8.210 nan 0.000 0.497 112 L N 4.624 125.821 121.223 -0.043 0.000 2.357 112 L HA 0.186 4.527 4.340 0.001 0.000 0.211 112 L C 0.627 177.457 176.870 -0.067 0.000 1.075 112 L CA 0.562 55.376 54.840 -0.044 0.000 0.830 112 L CB 0.006 42.047 42.059 -0.031 0.000 0.996 112 L HN 0.610 nan 8.230 nan 0.000 0.467 113 N N -0.626 118.027 118.700 -0.078 0.000 2.455 113 N HA 0.122 4.863 4.740 0.001 0.000 0.285 113 N C -0.528 174.903 175.510 -0.132 0.000 1.080 113 N CA 0.132 53.139 53.050 -0.071 0.000 0.932 113 N CB 1.934 40.429 38.487 0.013 0.000 1.610 113 N HN -0.066 nan 8.380 nan 0.000 0.493 114 S N 0.479 116.014 115.700 -0.274 0.000 3.021 114 S HA 0.094 4.564 4.470 0.001 0.000 0.252 114 S C 0.595 175.078 174.600 -0.195 0.000 0.996 114 S CA 0.064 57.943 58.200 -0.535 0.000 1.084 114 S CB -0.650 61.734 63.200 -1.361 0.000 1.021 114 S HN 0.406 nan 8.310 nan 0.000 0.566 115 S N 0.199 115.868 115.700 -0.052 0.000 2.540 115 S HA 0.344 4.814 4.470 0.001 0.000 0.218 115 S C 0.388 175.026 174.600 0.063 0.000 0.977 115 S CA -0.298 57.902 58.200 0.001 0.000 0.918 115 S CB -0.176 63.016 63.200 -0.014 0.000 0.806 115 S HN 0.443 nan 8.310 nan 0.000 0.496 116 E N 1.006 121.276 120.200 0.117 0.000 2.989 116 E HA 0.527 4.878 4.350 0.001 0.000 0.207 116 E C 0.547 177.240 176.600 0.156 0.000 0.989 116 E CA 0.012 56.483 56.400 0.120 0.000 1.186 116 E CB 0.651 30.414 29.700 0.105 0.000 1.141 116 E HN 0.626 nan 8.360 nan 0.000 0.454 117 G N 0.594 109.505 108.800 0.186 0.000 2.341 117 G HA2 -0.230 3.730 3.960 0.001 0.000 0.196 117 G HA3 -0.230 3.730 3.960 0.001 0.000 0.196 117 G C -0.088 174.925 174.900 0.188 0.000 1.231 117 G CA -0.338 44.864 45.100 0.172 0.000 1.155 117 G HN 0.170 nan 8.290 nan 0.000 0.529 118 D N -0.177 120.288 120.400 0.110 0.000 2.347 118 D HA 0.187 4.828 4.640 0.001 0.000 0.213 118 D C 0.158 176.228 176.300 -0.383 0.000 0.985 118 D CA 0.680 54.605 54.000 -0.125 0.000 0.879 118 D CB 0.083 40.816 40.800 -0.111 0.000 0.919 118 D HN 0.298 nan 8.370 nan 0.000 0.526 119 W N 0.164 121.392 121.300 -0.120 0.000 2.529 119 W HA 0.372 5.031 4.660 -0.002 0.000 0.321 119 W C -0.481 176.154 176.519 0.192 0.000 1.047 119 W CA -0.967 56.317 57.345 -0.101 0.000 1.216 119 W CB 0.845 30.251 29.460 -0.090 0.000 1.357 119 W HN -0.224 nan 8.180 nan 0.000 0.489 120 W N 2.093 123.476 121.300 0.138 0.000 2.570 120 W HA 0.367 5.029 4.660 0.003 0.000 0.337 120 W C -0.023 176.583 176.519 0.146 0.000 1.067 120 W CA -2.005 55.386 57.345 0.076 0.000 1.229 120 W CB 0.841 30.219 29.460 -0.138 0.000 1.355 120 W HN 0.267 nan 8.180 nan 0.000 0.555 121 E N 1.338 121.706 120.200 0.279 0.000 2.289 121 E HA 0.550 4.900 4.350 0.001 0.000 0.278 121 E C -0.675 175.924 176.600 -0.001 0.000 1.032 121 E CA -0.032 56.334 56.400 -0.057 0.000 0.854 121 E CB 0.808 30.395 29.700 -0.188 0.000 1.046 121 E HN 0.454 nan 8.360 nan 0.000 0.409 122 A N 4.524 127.336 122.820 -0.013 0.000 2.556 122 A HA 0.572 4.892 4.320 0.001 0.000 0.294 122 A C -1.151 176.506 177.584 0.122 0.000 1.091 122 A CA -0.796 51.284 52.037 0.070 0.000 0.704 122 A CB 1.612 20.630 19.000 0.030 0.000 1.300 122 A HN 0.687 nan 8.150 nan 0.000 0.406 123 R N 1.076 121.684 120.500 0.180 0.000 2.343 123 R HA 0.498 4.838 4.340 0.001 0.000 0.320 123 R C -0.347 176.077 176.300 0.207 0.000 0.956 123 R CA -0.097 56.096 56.100 0.155 0.000 0.836 123 R CB 1.218 31.566 30.300 0.080 0.000 1.151 123 R HN 0.777 nan 8.270 nan 0.000 0.450 124 S N 4.376 120.179 115.700 0.171 0.000 2.525 124 S HA 0.073 4.543 4.470 0.001 0.000 0.285 124 S C 1.319 175.834 174.600 -0.142 0.000 1.283 124 S CA -0.428 57.705 58.200 -0.111 0.000 1.072 124 S CB 0.398 63.577 63.200 -0.035 0.000 0.867 124 S HN 0.701 nan 8.310 nan 0.000 0.492 125 L N 4.448 125.519 121.223 -0.253 0.000 2.554 125 L HA 0.023 4.363 4.340 0.001 0.000 0.226 125 L C 2.162 178.959 176.870 -0.122 0.000 1.137 125 L CA 0.481 55.235 54.840 -0.142 0.000 0.863 125 L CB -0.609 41.373 42.059 -0.128 0.000 0.985 125 L HN 0.637 nan 8.230 nan 0.000 0.451 126 T N -1.477 112.982 114.554 -0.158 0.000 2.901 126 T HA -0.076 4.274 4.350 0.001 0.000 0.252 126 T C 1.887 176.565 174.700 -0.036 0.000 1.035 126 T CA 1.721 63.771 62.100 -0.083 0.000 1.142 126 T CB 0.061 68.882 68.868 -0.078 0.000 0.869 126 T HN 0.450 nan 8.240 nan 0.000 0.442 127 T N -1.875 112.664 114.554 -0.026 0.000 2.971 127 T HA 0.445 4.796 4.350 0.001 0.000 0.252 127 T C 1.878 176.588 174.700 0.016 0.000 1.022 127 T CA 0.903 63.011 62.100 0.013 0.000 0.980 127 T CB 0.239 69.135 68.868 0.046 0.000 1.044 127 T HN 0.473 nan 8.240 nan 0.000 0.501 128 G N 1.368 110.173 108.800 0.008 0.000 2.212 128 G HA2 -0.293 3.667 3.960 0.001 0.000 0.266 128 G HA3 -0.293 3.667 3.960 0.001 0.000 0.266 128 G C -0.094 174.829 174.900 0.038 0.000 0.978 128 G CA 0.386 45.497 45.100 0.018 0.000 0.632 128 G HN 0.826 nan 8.290 nan 0.000 0.537 129 E N 1.420 121.654 120.200 0.058 0.000 2.398 129 E HA 0.478 4.828 4.350 0.001 0.000 0.263 129 E C 0.768 177.420 176.600 0.087 0.000 1.046 129 E CA 0.499 56.943 56.400 0.073 0.000 0.908 129 E CB 0.380 30.139 29.700 0.099 0.000 0.963 129 E HN 0.437 nan 8.360 nan 0.000 0.431 130 T N 0.403 114.992 114.554 0.058 0.000 2.885 130 T HA 0.819 5.169 4.350 0.001 0.000 0.285 130 T C 0.094 174.797 174.700 0.005 0.000 1.019 130 T CA -0.230 61.891 62.100 0.034 0.000 1.010 130 T CB 1.892 70.757 68.868 -0.006 0.000 1.022 130 T HN 0.615 nan 8.240 nan 0.000 0.466 131 G N 0.543 109.318 108.800 -0.042 0.000 2.321 131 G HA2 0.437 4.397 3.960 0.001 0.000 0.296 131 G HA3 0.437 4.397 3.960 0.001 0.000 0.296 131 G C -2.105 172.708 174.900 -0.144 0.000 1.287 131 G CA -1.044 43.986 45.100 -0.116 0.000 0.846 131 G HN 0.672 nan 8.290 nan 0.000 0.508 132 Y N 0.021 120.412 120.300 0.151 0.000 2.301 132 Y HA 0.661 5.211 4.550 -0.000 0.000 0.325 132 Y C 1.154 177.224 175.900 0.284 0.000 1.203 132 Y CA -0.154 58.078 58.100 0.220 0.000 1.255 132 Y CB 1.346 39.940 38.460 0.224 0.000 1.232 132 Y HN 0.610 nan 8.280 nan 0.000 0.501 133 I N 0.628 121.397 120.570 0.332 0.000 2.769 133 I HA 0.593 4.764 4.170 0.001 0.000 0.298 133 I C -2.975 172.813 176.117 -0.548 0.000 1.128 133 I CA -3.016 58.245 61.300 -0.065 0.000 1.031 133 I CB 2.683 40.415 38.000 -0.447 0.000 1.235 133 I HN 0.244 nan 8.210 nan 0.000 0.423 134 P HA 0.096 nan 4.420 nan 0.000 0.276 134 P C 0.677 177.403 177.300 -0.957 0.000 1.264 134 P CA -0.129 62.011 63.100 -1.600 0.000 0.769 134 P CB 1.312 32.004 31.700 -1.680 0.000 0.840 135 S N 3.130 118.165 115.700 -1.108 0.000 2.442 135 S HA -0.175 4.295 4.470 0.001 0.000 0.236 135 S C 1.401 175.546 174.600 -0.759 0.000 1.007 135 S CA 0.892 58.281 58.200 -1.351 0.000 0.965 135 S CB -1.021 60.747 63.200 -2.387 0.000 0.773 135 S HN 0.489 nan 8.310 nan 0.000 0.504 136 N N 0.497 118.923 118.700 -0.456 0.000 2.550 136 N HA -0.102 4.639 4.740 0.001 0.000 0.186 136 N C 0.798 176.287 175.510 -0.035 0.000 1.110 136 N CA 0.649 53.573 53.050 -0.210 0.000 0.912 136 N CB -0.813 37.567 38.487 -0.177 0.000 0.968 136 N HN 0.501 nan 8.380 nan 0.000 0.448 137 Y N 0.903 121.085 120.300 -0.196 0.000 2.544 137 Y HA 0.153 4.702 4.550 -0.002 0.000 0.286 137 Y C 1.252 177.220 175.900 0.113 0.000 1.141 137 Y CA -0.266 57.897 58.100 0.104 0.000 1.299 137 Y CB 0.137 38.710 38.460 0.188 0.000 1.030 137 Y HN 0.019 nan 8.280 nan 0.000 0.543 138 V N -2.502 117.462 119.914 0.082 0.000 3.019 138 V HA 1.005 5.125 4.120 0.001 0.000 0.317 138 V C -0.347 175.899 176.094 0.252 0.000 1.094 138 V CA -1.281 61.098 62.300 0.132 0.000 1.000 138 V CB 1.450 33.304 31.823 0.053 0.000 1.060 138 V HN -0.072 nan 8.190 nan 0.000 0.443 139 A N 2.458 125.481 122.820 0.338 0.000 2.566 139 A HA 1.004 5.324 4.320 0.001 0.000 0.292 139 A C -3.174 174.460 177.584 0.083 0.000 1.112 139 A CA -2.017 50.190 52.037 0.283 0.000 0.707 139 A CB 1.763 20.824 19.000 0.103 0.000 1.302 139 A HN 0.734 nan 8.150 nan 0.000 0.409 140 P HA 0.190 nan 4.420 nan 0.000 0.268 140 P C 0.907 178.050 177.300 -0.261 0.000 1.205 140 P CA -0.082 62.650 63.100 -0.614 0.000 0.771 140 P CB 0.646 32.058 31.700 -0.480 0.000 0.858 141 V N 1.373 121.146 119.914 -0.234 0.000 2.427 141 V HA -0.103 4.018 4.120 0.001 0.000 0.248 141 V C 0.916 176.958 176.094 -0.087 0.000 1.051 141 V CA 1.919 64.155 62.300 -0.106 0.000 1.048 141 V CB -0.825 30.952 31.823 -0.077 0.000 0.666 141 V HN 0.767 nan 8.190 nan 0.000 0.456 142 D N 0.000 120.336 120.400 -0.107 0.000 6.856 142 D HA 0.000 4.641 4.640 0.001 0.000 0.175 142 D CA 0.000 53.954 54.000 -0.077 0.000 0.868 142 D CB 0.000 40.769 40.800 -0.052 0.000 0.688 142 D HN 0.000 nan 8.370 nan 0.000 0.683