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 1xxb_1_B DATA FIRST_RESID 81 DATA SEQUENCE PLKNLVLDID YNDAVVVIHT SPGAAQLIAR LLDSLGKAEG ILGTIAGDDT DATA SEQUENCE IFTTPANGFT VKDLYEAILE LF 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 81 P HA 0.000 nan 4.420 nan 0.000 0.000 81 P C 0.000 177.296 177.300 -0.007 0.000 0.000 81 P CA 0.000 63.103 63.100 0.005 0.000 0.000 81 P CB 0.000 31.714 31.700 0.023 0.000 0.000 82 L N 2.852 124.062 121.223 -0.022 0.000 2.375 82 L HA 0.365 4.705 4.340 -0.000 0.000 0.271 82 L C 1.684 178.516 176.870 -0.062 0.000 1.107 82 L CA 0.065 54.888 54.840 -0.029 0.000 0.806 82 L CB 0.935 42.980 42.059 -0.023 0.000 1.146 82 L HN 0.351 nan 8.230 nan 0.000 0.447 83 K N 2.001 122.364 120.400 -0.062 0.000 2.360 83 K HA -0.105 4.215 4.320 -0.000 0.000 0.201 83 K C 1.119 177.655 176.600 -0.107 0.000 1.046 83 K CA 1.008 57.232 56.287 -0.105 0.000 0.940 83 K CB -0.133 32.331 32.500 -0.060 0.000 0.748 83 K HN 0.591 nan 8.250 nan 0.000 0.465 84 N N 1.247 119.906 118.700 -0.068 0.000 2.309 84 N HA -0.077 4.663 4.740 -0.000 0.000 0.182 84 N C 1.666 177.139 175.510 -0.062 0.000 1.018 84 N CA 0.786 53.804 53.050 -0.054 0.000 0.876 84 N CB -0.062 38.404 38.487 -0.033 0.000 0.972 84 N HN 0.212 nan 8.380 nan 0.000 0.434 85 L N 0.638 121.815 121.223 -0.075 0.000 2.187 85 L HA -0.064 4.276 4.340 -0.000 0.000 0.213 85 L C 0.312 177.128 176.870 -0.090 0.000 1.100 85 L CA 0.567 55.365 54.840 -0.070 0.000 0.765 85 L CB -0.283 41.733 42.059 -0.072 0.000 0.904 85 L HN -0.120 nan 8.230 nan 0.000 0.437 86 V N 1.049 120.873 119.914 -0.150 0.000 2.353 86 V HA 0.038 4.158 4.120 -0.000 0.000 0.264 86 V C 0.997 177.043 176.094 -0.080 0.000 1.049 86 V CA -0.216 61.981 62.300 -0.171 0.000 0.896 86 V CB 1.382 32.969 31.823 -0.392 0.000 1.025 86 V HN 0.107 nan 8.190 nan 0.000 0.475 87 L N 2.908 124.124 121.223 -0.012 0.000 2.162 87 L HA 0.293 4.633 4.340 -0.000 0.000 0.205 87 L C 0.708 177.602 176.870 0.040 0.000 1.086 87 L CA 1.309 56.158 54.840 0.015 0.000 0.778 87 L CB -0.157 41.920 42.059 0.029 0.000 0.928 87 L HN 0.930 nan 8.230 nan 0.000 0.446 88 D N -2.136 118.321 120.400 0.094 0.000 2.734 88 D HA 0.409 5.049 4.640 -0.000 0.000 0.224 88 D C -1.417 174.998 176.300 0.192 0.000 1.222 88 D CA -0.397 53.680 54.000 0.129 0.000 0.761 88 D CB 1.130 41.999 40.800 0.115 0.000 1.569 88 D HN -0.188 nan 8.370 nan 0.000 0.477 89 I N 2.804 123.499 120.570 0.207 0.000 2.433 89 I HA 0.647 4.817 4.170 -0.000 0.000 0.292 89 I C -0.337 175.984 176.117 0.340 0.000 1.001 89 I CA -0.364 61.105 61.300 0.282 0.000 1.119 89 I CB 1.909 40.089 38.000 0.300 0.000 1.289 89 I HN 0.355 nan 8.210 nan 0.000 0.438 90 D N 3.383 123.963 120.400 0.300 0.000 2.768 90 D HA 0.630 5.270 4.640 -0.000 0.000 0.327 90 D C -1.604 174.793 176.300 0.163 0.000 1.302 90 D CA -0.157 53.919 54.000 0.125 0.000 0.897 90 D CB 1.933 42.742 40.800 0.014 0.000 1.420 90 D HN 0.356 nan 8.370 nan 0.000 0.494 91 Y N -1.428 118.851 120.300 -0.034 0.000 2.818 91 Y HA 0.607 5.157 4.550 0.000 0.000 0.341 91 Y C -1.134 174.717 175.900 -0.081 0.000 1.283 91 Y CA -0.937 57.130 58.100 -0.055 0.000 1.075 91 Y CB 0.216 38.664 38.460 -0.020 0.000 1.370 91 Y HN 0.489 nan 8.280 nan 0.000 0.448 92 N N -1.335 117.475 118.700 0.183 0.000 3.587 92 N HA 0.258 4.998 4.740 -0.000 0.000 0.339 92 N C -0.635 174.963 175.510 0.147 0.000 1.636 92 N CA -0.198 52.905 53.050 0.088 0.000 0.788 92 N CB -0.052 38.420 38.487 -0.024 0.000 2.205 92 N HN 0.563 nan 8.380 nan 0.000 0.600 93 D N -0.733 119.704 120.400 0.061 0.000 2.348 93 D HA 0.234 4.874 4.640 -0.000 0.000 0.216 93 D C 0.891 177.207 176.300 0.026 0.000 0.970 93 D CA 1.346 55.374 54.000 0.046 0.000 0.889 93 D CB -0.016 40.799 40.800 0.026 0.000 0.912 93 D HN 0.616 nan 8.370 nan 0.000 0.524 94 A N -0.476 122.349 122.820 0.007 0.000 2.140 94 A HA 0.373 4.693 4.320 -0.000 0.000 0.199 94 A C 0.624 178.193 177.584 -0.026 0.000 1.416 94 A CA 0.253 52.286 52.037 -0.007 0.000 1.018 94 A CB 0.733 19.726 19.000 -0.010 0.000 1.117 94 A HN 0.084 nan 8.150 nan 0.000 0.480 95 V N -3.037 116.842 119.914 -0.059 0.000 3.159 95 V HA 0.792 4.912 4.120 -0.000 0.000 0.308 95 V C -1.115 174.956 176.094 -0.038 0.000 1.190 95 V CA -0.903 61.341 62.300 -0.093 0.000 1.037 95 V CB 1.603 33.261 31.823 -0.274 0.000 1.060 95 V HN 0.057 nan 8.190 nan 0.000 0.437 96 V N 2.031 121.945 119.914 0.000 0.000 2.483 96 V HA 0.626 4.746 4.120 -0.000 0.000 0.295 96 V C -0.233 175.882 176.094 0.036 0.000 1.035 96 V CA -0.458 61.910 62.300 0.113 0.000 0.896 96 V CB 1.625 33.529 31.823 0.135 0.000 0.986 96 V HN 0.792 nan 8.190 nan 0.000 0.447 97 V N 6.382 126.324 119.914 0.048 0.000 2.350 97 V HA 0.485 4.605 4.120 -0.000 0.000 0.285 97 V C -0.219 175.908 176.094 0.056 0.000 1.014 97 V CA -0.347 61.953 62.300 0.001 0.000 0.831 97 V CB 1.343 33.100 31.823 -0.110 0.000 1.000 97 V HN 0.668 nan 8.190 nan 0.000 0.433 98 I N 4.999 125.607 120.570 0.064 0.000 2.336 98 I HA 0.431 4.601 4.170 -0.000 0.000 0.292 98 I C 0.147 176.244 176.117 -0.034 0.000 0.991 98 I CA -0.350 60.999 61.300 0.082 0.000 1.227 98 I CB 0.768 38.858 38.000 0.151 0.000 1.366 98 I HN 0.547 nan 8.210 nan 0.000 0.466 99 H N 4.156 123.278 119.070 0.087 0.000 2.502 99 H HA 0.630 5.186 4.556 -0.000 0.000 0.338 99 H C -0.186 175.153 175.328 0.019 0.000 1.155 99 H CA -0.232 55.852 56.048 0.060 0.000 1.237 99 H CB 2.187 31.980 29.762 0.051 0.000 1.534 99 H HN 0.655 nan 8.280 nan 0.000 0.523 100 T N -1.546 113.090 114.554 0.137 0.000 2.754 100 T HA 0.316 4.666 4.350 -0.000 0.000 0.296 100 T C -0.046 174.682 174.700 0.047 0.000 1.205 100 T CA -1.025 61.105 62.100 0.050 0.000 1.009 100 T CB 1.281 70.156 68.868 0.011 0.000 1.368 100 T HN 0.379 nan 8.240 nan 0.000 0.509 101 S N 2.852 118.561 115.700 0.014 0.000 2.579 101 S HA 0.385 4.855 4.470 -0.000 0.000 0.275 101 S C -2.238 172.370 174.600 0.015 0.000 1.345 101 S CA -0.779 57.428 58.200 0.011 0.000 1.031 101 S CB -0.014 63.185 63.200 -0.003 0.000 0.892 101 S HN 0.682 nan 8.310 nan 0.000 0.529 102 P HA 0.056 nan 4.420 nan 0.000 0.260 102 P C 0.850 178.154 177.300 0.007 0.000 1.172 102 P CA 0.983 64.090 63.100 0.013 0.000 0.760 102 P CB 0.035 31.741 31.700 0.009 0.000 0.773 103 G N 3.739 112.542 108.800 0.006 0.000 2.358 103 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.224 103 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.224 103 G C 1.067 175.968 174.900 0.001 0.000 1.073 103 G CA 0.320 45.421 45.100 0.002 0.000 0.635 103 G HN 0.714 nan 8.290 nan 0.000 0.509 104 A N 0.986 123.807 122.820 0.001 0.000 2.239 104 A HA 0.627 4.947 4.320 -0.000 0.000 0.209 104 A C 2.593 180.178 177.584 0.002 0.000 1.171 104 A CA 1.907 53.943 52.037 -0.002 0.000 0.768 104 A CB -0.611 18.383 19.000 -0.011 0.000 0.790 104 A HN 1.853 nan 8.150 nan 0.000 0.478 105 A N -0.456 122.367 122.820 0.006 0.000 1.865 105 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 105 A C 2.081 179.674 177.584 0.015 0.000 1.191 105 A CA 1.600 53.644 52.037 0.011 0.000 0.623 105 A CB -0.475 18.526 19.000 0.002 0.000 0.826 105 A HN 0.489 nan 8.150 nan 0.000 0.444 106 Q N -0.729 119.076 119.800 0.008 0.000 2.226 106 Q HA -0.098 4.242 4.340 -0.000 0.000 0.204 106 Q C 2.076 178.087 176.000 0.018 0.000 0.975 106 Q CA 0.850 56.659 55.803 0.010 0.000 0.866 106 Q CB -0.370 28.369 28.738 0.002 0.000 0.915 106 Q HN 0.685 nan 8.270 nan 0.000 0.440 107 L N 0.178 121.411 121.223 0.017 0.000 2.044 107 L HA -0.129 4.211 4.340 -0.000 0.000 0.205 107 L C 1.996 178.891 176.870 0.042 0.000 1.075 107 L CA 1.074 55.927 54.840 0.022 0.000 0.747 107 L CB -0.269 41.797 42.059 0.012 0.000 0.903 107 L HN 0.164 nan 8.230 nan 0.000 0.435 108 I N 0.553 121.151 120.570 0.047 0.000 2.315 108 I HA -0.154 4.016 4.170 -0.000 0.000 0.248 108 I C 2.767 178.976 176.117 0.153 0.000 1.117 108 I CA 1.249 62.605 61.300 0.093 0.000 1.404 108 I CB -1.634 36.387 38.000 0.036 0.000 1.071 108 I HN 0.189 nan 8.210 nan 0.000 0.419 109 A N 0.269 123.148 122.820 0.098 0.000 2.172 109 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 109 A C 2.451 180.070 177.584 0.060 0.000 1.154 109 A CA 0.904 52.992 52.037 0.085 0.000 0.701 109 A CB -0.616 18.416 19.000 0.053 0.000 0.789 109 A HN 0.297 nan 8.150 nan 0.000 0.465 110 R N -0.675 119.859 120.500 0.057 0.000 2.075 110 R HA 0.008 4.348 4.340 -0.000 0.000 0.232 110 R C 1.998 178.320 176.300 0.038 0.000 1.126 110 R CA 1.279 57.401 56.100 0.037 0.000 0.963 110 R CB -0.332 29.988 30.300 0.034 0.000 0.858 110 R HN 0.548 nan 8.270 nan 0.000 0.435 111 L N 0.568 121.835 121.223 0.074 0.000 1.989 111 L HA -0.216 4.124 4.340 -0.000 0.000 0.211 111 L C 2.186 179.047 176.870 -0.016 0.000 1.071 111 L CA 1.354 56.230 54.840 0.060 0.000 0.749 111 L CB -0.257 41.910 42.059 0.181 0.000 0.890 111 L HN 0.325 nan 8.230 nan 0.000 0.431 112 L N -0.740 120.477 121.223 -0.010 0.000 2.261 112 L HA -0.263 4.077 4.340 -0.000 0.000 0.216 112 L C 1.721 178.556 176.870 -0.058 0.000 1.114 112 L CA 1.041 55.837 54.840 -0.073 0.000 0.777 112 L CB -0.586 41.458 42.059 -0.025 0.000 0.910 112 L HN 0.373 nan 8.230 nan 0.000 0.440 113 D N -0.867 119.518 120.400 -0.027 0.000 2.355 113 D HA -0.067 4.573 4.640 -0.000 0.000 0.218 113 D C 2.217 178.496 176.300 -0.035 0.000 1.004 113 D CA 1.066 55.049 54.000 -0.028 0.000 0.880 113 D CB 0.350 41.144 40.800 -0.012 0.000 0.911 113 D HN 0.359 nan 8.370 nan 0.000 0.528 114 S N 0.033 115.709 115.700 -0.040 0.000 2.402 114 S HA -0.074 4.396 4.470 -0.000 0.000 0.229 114 S C 1.272 175.840 174.600 -0.054 0.000 1.021 114 S CA 0.307 58.483 58.200 -0.040 0.000 0.974 114 S CB -0.285 62.892 63.200 -0.038 0.000 0.800 114 S HN 0.123 nan 8.310 nan 0.000 0.484 115 L N 1.046 122.224 121.223 -0.075 0.000 2.468 115 L HA 0.654 4.994 4.340 -0.000 0.000 0.254 115 L C 0.986 177.806 176.870 -0.084 0.000 1.171 115 L CA -0.373 54.414 54.840 -0.088 0.000 0.809 115 L CB 0.289 42.276 42.059 -0.121 0.000 1.155 115 L HN 0.371 nan 8.230 nan 0.000 0.473 116 G N -0.584 108.160 108.800 -0.094 0.000 2.818 116 G HA2 0.318 4.278 3.960 -0.000 0.000 0.286 116 G HA3 0.318 4.278 3.960 -0.000 0.000 0.286 116 G C 0.085 174.906 174.900 -0.133 0.000 1.364 116 G CA -0.548 44.498 45.100 -0.090 0.000 0.938 116 G HN 0.597 nan 8.290 nan 0.000 0.490 117 K N -0.597 119.731 120.400 -0.121 0.000 2.173 117 K HA -0.158 4.162 4.320 -0.000 0.000 0.207 117 K C 2.573 179.032 176.600 -0.236 0.000 1.046 117 K CA 2.305 58.492 56.287 -0.166 0.000 0.929 117 K CB -0.312 32.132 32.500 -0.093 0.000 0.720 117 K HN 0.490 nan 8.250 nan 0.000 0.453 118 A N 0.903 123.642 122.820 -0.136 0.000 1.873 118 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 118 A C 1.811 179.303 177.584 -0.153 0.000 1.193 118 A CA 2.115 54.108 52.037 -0.073 0.000 0.629 118 A CB -0.599 18.390 19.000 -0.019 0.000 0.826 118 A HN 0.399 nan 8.150 nan 0.000 0.447 119 E N -1.571 118.504 120.200 -0.209 0.000 2.516 119 E HA 0.276 4.625 4.350 -0.000 0.000 0.199 119 E C 1.316 177.569 176.600 -0.577 0.000 1.069 119 E CA 0.926 57.198 56.400 -0.214 0.000 0.876 119 E CB -0.098 29.512 29.700 -0.150 0.000 0.843 119 E HN 0.805 nan 8.360 nan 0.000 0.530 120 G N 0.144 108.318 108.800 -1.044 0.000 2.391 120 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.204 120 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.204 120 G C 0.297 174.817 174.900 -0.633 0.000 1.012 120 G CA -0.166 44.028 45.100 -1.511 0.000 0.651 120 G HN 0.227 nan 8.290 nan 0.000 0.494 121 I N 1.936 122.280 120.570 -0.375 0.000 2.581 121 I HA 0.371 4.541 4.170 -0.000 0.000 0.285 121 I C 1.533 177.551 176.117 -0.164 0.000 1.129 121 I CA -0.104 61.070 61.300 -0.210 0.000 1.397 121 I CB 0.404 38.315 38.000 -0.148 0.000 1.399 121 I HN 0.258 nan 8.210 nan 0.000 0.537 122 L N 5.530 126.686 121.223 -0.112 0.000 2.004 122 L HA 0.249 4.589 4.340 -0.000 0.000 0.205 122 L C 1.159 177.999 176.870 -0.051 0.000 1.089 122 L CA 1.396 56.194 54.840 -0.071 0.000 0.756 122 L CB 0.098 42.134 42.059 -0.037 0.000 0.900 122 L HN 0.849 nan 8.230 nan 0.000 0.440 123 G N -1.705 107.077 108.800 -0.030 0.000 2.818 123 G HA2 0.564 4.524 3.960 -0.000 0.000 0.286 123 G HA3 0.564 4.524 3.960 -0.000 0.000 0.286 123 G C -1.552 173.348 174.900 0.001 0.000 1.364 123 G CA -0.245 44.847 45.100 -0.014 0.000 0.938 123 G HN 0.121 nan 8.290 nan 0.000 0.490 124 T N -0.200 114.360 114.554 0.011 0.000 2.916 124 T HA 0.619 4.969 4.350 -0.000 0.000 0.305 124 T C -1.266 173.452 174.700 0.030 0.000 1.119 124 T CA -0.248 61.869 62.100 0.029 0.000 1.008 124 T CB 1.764 70.641 68.868 0.016 0.000 1.129 124 T HN 0.660 nan 8.240 nan 0.000 0.480 125 I N 1.855 122.451 120.570 0.043 0.000 2.611 125 I HA 0.674 4.844 4.170 -0.000 0.000 0.287 125 I C -1.374 174.735 176.117 -0.014 0.000 1.184 125 I CA -0.551 60.753 61.300 0.007 0.000 1.054 125 I CB 0.882 38.879 38.000 -0.006 0.000 1.257 125 I HN 0.836 nan 8.210 nan 0.000 0.435 126 A N 4.711 127.516 122.820 -0.024 0.000 2.340 126 A HA 0.876 5.196 4.320 -0.000 0.000 0.331 126 A C 0.106 177.654 177.584 -0.061 0.000 1.140 126 A CA 0.122 52.139 52.037 -0.034 0.000 0.801 126 A CB 1.511 20.510 19.000 -0.002 0.000 1.234 126 A HN 0.861 nan 8.150 nan 0.000 0.469 127 G N -0.081 108.672 108.800 -0.078 0.000 2.992 127 G HA2 0.318 4.278 3.960 -0.000 0.000 0.201 127 G HA3 0.318 4.278 3.960 -0.000 0.000 0.201 127 G C 0.503 175.378 174.900 -0.041 0.000 2.057 127 G CA 1.116 46.171 45.100 -0.076 0.000 0.800 127 G HN 0.660 nan 8.290 nan 0.000 0.700 128 D N -1.096 119.286 120.400 -0.031 0.000 2.716 128 D HA 0.053 4.693 4.640 -0.000 0.000 0.273 128 D C 1.042 177.343 176.300 0.002 0.000 1.024 128 D CA 1.155 55.147 54.000 -0.012 0.000 0.944 128 D CB 0.404 41.200 40.800 -0.008 0.000 1.186 128 D HN 0.279 nan 8.370 nan 0.000 0.485 129 D N -1.331 119.076 120.400 0.011 0.000 2.556 129 D HA 0.167 4.806 4.640 -0.000 0.000 0.237 129 D C -0.564 175.768 176.300 0.052 0.000 1.296 129 D CA -0.082 53.943 54.000 0.042 0.000 0.807 129 D CB 0.240 41.081 40.800 0.069 0.000 1.084 129 D HN -0.075 nan 8.370 nan 0.000 0.510 130 T N 0.545 115.093 114.554 -0.009 0.000 2.893 130 T HA 0.619 4.969 4.350 -0.000 0.000 0.293 130 T C -0.527 174.145 174.700 -0.046 0.000 1.027 130 T CA -0.523 61.534 62.100 -0.073 0.000 0.988 130 T CB 1.969 70.777 68.868 -0.101 0.000 1.043 130 T HN 0.014 nan 8.240 nan 0.000 0.461 131 I N 2.672 123.257 120.570 0.026 0.000 2.466 131 I HA 0.449 4.619 4.170 -0.000 0.000 0.289 131 I C -1.275 175.019 176.117 0.295 0.000 1.026 131 I CA -0.791 60.569 61.300 0.101 0.000 1.078 131 I CB 1.601 39.660 38.000 0.099 0.000 1.249 131 I HN 0.438 nan 8.210 nan 0.000 0.429 132 F N 3.709 123.648 119.950 -0.018 0.000 2.411 132 F HA 0.505 5.032 4.527 -0.000 0.000 0.352 132 F C 0.528 176.331 175.800 0.005 0.000 1.123 132 F CA -0.899 57.099 58.000 -0.004 0.000 1.044 132 F CB 1.865 40.862 39.000 -0.005 0.000 1.135 132 F HN 0.223 nan 8.300 nan 0.000 0.461 133 T N 2.485 117.129 114.554 0.151 0.000 2.861 133 T HA 0.535 4.885 4.350 -0.000 0.000 0.287 133 T C -0.637 174.085 174.700 0.036 0.000 1.003 133 T CA -0.264 61.883 62.100 0.078 0.000 0.977 133 T CB 1.407 70.306 68.868 0.051 0.000 0.996 133 T HN 0.680 nan 8.240 nan 0.000 0.448 134 T N 4.668 119.232 114.554 0.017 0.000 2.924 134 T HA 0.786 5.136 4.350 -0.000 0.000 0.291 134 T C -2.758 171.924 174.700 -0.030 0.000 1.045 134 T CA -1.967 60.133 62.100 -0.001 0.000 1.015 134 T CB 1.815 70.693 68.868 0.017 0.000 1.103 134 T HN 0.467 nan 8.240 nan 0.000 0.496 135 P HA 0.565 nan 4.420 nan 0.000 0.280 135 P C -1.356 175.924 177.300 -0.033 0.000 1.272 135 P CA -0.539 62.532 63.100 -0.048 0.000 0.819 135 P CB 1.189 32.892 31.700 0.005 0.000 1.122 136 A N 1.244 124.025 122.820 -0.064 0.000 2.248 136 A HA 0.406 4.726 4.320 -0.000 0.000 0.316 136 A C 0.119 177.790 177.584 0.144 0.000 1.101 136 A CA -0.664 51.370 52.037 -0.005 0.000 0.875 136 A CB -0.456 18.488 19.000 -0.094 0.000 1.207 136 A HN 0.566 nan 8.150 nan 0.000 0.504 137 N N -0.631 118.153 118.700 0.140 0.000 2.454 137 N HA 0.396 5.135 4.740 -0.000 0.000 0.260 137 N C 1.032 176.678 175.510 0.227 0.000 1.218 137 N CA 1.913 55.051 53.050 0.146 0.000 0.904 137 N CB 0.680 39.217 38.487 0.083 0.000 1.065 137 N HN 1.185 nan 8.380 nan 0.000 0.462 138 G N 1.033 109.907 108.800 0.125 0.000 2.259 138 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.217 138 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.217 138 G C -0.333 174.454 174.900 -0.189 0.000 1.001 138 G CA -0.417 44.650 45.100 -0.055 0.000 0.627 138 G HN 0.435 nan 8.290 nan 0.000 0.501 139 F N 2.084 122.021 119.950 -0.022 0.000 2.508 139 F HA 0.720 5.247 4.527 -0.000 0.000 0.325 139 F C 0.895 176.676 175.800 -0.033 0.000 1.090 139 F CA -0.214 57.769 58.000 -0.029 0.000 0.945 139 F CB 1.865 40.846 39.000 -0.033 0.000 1.156 139 F HN 0.233 nan 8.300 nan 0.000 0.463 140 T N -1.936 112.696 114.554 0.129 0.000 2.892 140 T HA 0.462 4.812 4.350 -0.000 0.000 0.280 140 T C 0.970 175.677 174.700 0.012 0.000 1.004 140 T CA -0.656 61.475 62.100 0.051 0.000 0.950 140 T CB 0.994 69.867 68.868 0.009 0.000 1.309 140 T HN 0.243 nan 8.240 nan 0.000 0.592 141 V N 1.180 121.068 119.914 -0.044 0.000 2.270 141 V HA -0.089 4.031 4.120 -0.000 0.000 0.245 141 V C 2.923 178.841 176.094 -0.294 0.000 1.043 141 V CA 1.606 63.827 62.300 -0.131 0.000 1.014 141 V CB -0.865 30.897 31.823 -0.102 0.000 0.645 141 V HN 0.859 nan 8.190 nan 0.000 0.447 142 K N 0.431 120.643 120.400 -0.313 0.000 2.127 142 K HA -0.274 4.046 4.320 -0.000 0.000 0.208 142 K C 1.736 178.254 176.600 -0.138 0.000 1.047 142 K CA 2.331 58.411 56.287 -0.345 0.000 0.927 142 K CB -0.608 31.815 32.500 -0.128 0.000 0.716 142 K HN 0.539 nan 8.250 nan 0.000 0.450 143 D N 0.754 121.119 120.400 -0.058 0.000 2.078 143 D HA -0.172 4.468 4.640 -0.000 0.000 0.193 143 D C 1.992 178.297 176.300 0.010 0.000 0.990 143 D CA 0.951 54.963 54.000 0.020 0.000 0.827 143 D CB -0.411 40.449 40.800 0.099 0.000 0.975 143 D HN 0.147 nan 8.370 nan 0.000 0.451 144 L N -0.325 120.888 121.223 -0.017 0.000 2.043 144 L HA -0.268 4.072 4.340 -0.000 0.000 0.212 144 L C 2.338 179.173 176.870 -0.059 0.000 1.075 144 L CA 1.333 56.143 54.840 -0.049 0.000 0.752 144 L CB -0.246 41.779 42.059 -0.058 0.000 0.891 144 L HN 0.115 nan 8.230 nan 0.000 0.432 145 Y N 0.897 121.081 120.300 -0.193 0.000 2.049 145 Y HA -0.340 4.210 4.550 0.000 0.000 0.277 145 Y C 2.580 178.444 175.900 -0.060 0.000 1.143 145 Y CA 2.127 60.140 58.100 -0.146 0.000 1.115 145 Y CB -0.268 37.990 38.460 -0.337 0.000 0.975 145 Y HN 0.197 nan 8.280 nan 0.000 0.487 146 E N 0.619 120.792 120.200 -0.046 0.000 2.070 146 E HA -0.299 4.050 4.350 -0.000 0.000 0.197 146 E C 2.424 178.943 176.600 -0.136 0.000 1.004 146 E CA 1.341 57.696 56.400 -0.075 0.000 0.805 146 E CB -1.029 28.694 29.700 0.038 0.000 0.744 146 E HN 0.615 nan 8.360 nan 0.000 0.451 147 A N 1.526 124.284 122.820 -0.103 0.000 1.873 147 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 147 A C 2.221 179.686 177.584 -0.197 0.000 1.193 147 A CA 1.639 53.606 52.037 -0.115 0.000 0.629 147 A CB -0.553 18.392 19.000 -0.091 0.000 0.826 147 A HN 0.144 nan 8.150 nan 0.000 0.447 148 I N -0.081 120.342 120.570 -0.244 0.000 2.163 148 I HA -0.220 3.950 4.170 -0.000 0.000 0.243 148 I C 2.510 178.424 176.117 -0.338 0.000 1.085 148 I CA 0.985 62.078 61.300 -0.345 0.000 1.347 148 I CB -1.425 36.430 38.000 -0.243 0.000 1.044 148 I HN 0.297 nan 8.210 nan 0.000 0.408 149 L N 0.157 121.208 121.223 -0.286 0.000 2.079 149 L HA -0.246 4.094 4.340 -0.000 0.000 0.210 149 L C 2.528 179.341 176.870 -0.094 0.000 1.081 149 L CA 1.442 56.177 54.840 -0.175 0.000 0.752 149 L CB -0.374 41.521 42.059 -0.274 0.000 0.896 149 L HN 0.250 nan 8.230 nan 0.000 0.433 150 E N 0.612 120.738 120.200 -0.124 0.000 2.106 150 E HA -0.246 4.104 4.350 -0.000 0.000 0.192 150 E C 2.092 178.640 176.600 -0.087 0.000 0.984 150 E CA 1.194 57.545 56.400 -0.080 0.000 0.806 150 E CB -0.294 29.361 29.700 -0.075 0.000 0.750 150 E HN 0.464 nan 8.360 nan 0.000 0.458 151 L N -0.413 120.699 121.223 -0.185 0.000 2.217 151 L HA 0.082 4.422 4.340 -0.000 0.000 0.211 151 L C 0.222 177.021 176.870 -0.118 0.000 1.107 151 L CA 0.307 55.010 54.840 -0.228 0.000 0.783 151 L CB -0.005 41.801 42.059 -0.422 0.000 0.919 151 L HN -0.022 nan 8.230 nan 0.000 0.442 152 F N 0.000 119.925 119.950 -0.042 0.000 2.286 152 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 152 F CA 0.000 57.981 58.000 -0.031 0.000 1.383 152 F CB 0.000 38.978 39.000 -0.036 0.000 1.145 152 F HN 0.000 nan 8.300 nan 0.000 0.574