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 3p6y_1_L DATA FIRST_RESID 80 DATA SEQUENCE RIALYIGNLT WWTTDEDLTE AVHSLGVNDI LEIKFFENRA NGQSKGFALV DATA SEQUENCE GVGSEASSKK LMDLLPKREL HGQNPVVTPS 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 R HA 0.000 nan 4.340 nan 0.000 0.208 80 R C 0.000 176.305 176.300 0.009 0.000 0.893 80 R CA 0.000 56.102 56.100 0.004 0.000 0.921 80 R CB 0.000 30.301 30.300 0.002 0.000 0.687 81 I N 2.850 123.424 120.570 0.007 0.000 2.412 81 I HA 0.643 4.812 4.170 -0.001 0.000 0.279 81 I C -0.577 175.549 176.117 0.015 0.000 1.063 81 I CA -0.737 60.571 61.300 0.013 0.000 1.193 81 I CB 1.174 39.180 38.000 0.010 0.000 1.370 81 I HN 0.550 nan 8.210 nan 0.000 0.479 82 A N 6.692 129.529 122.820 0.028 0.000 2.407 82 A HA 0.634 4.954 4.320 -0.001 0.000 0.248 82 A C -0.996 176.625 177.584 0.061 0.000 1.082 82 A CA -0.161 51.894 52.037 0.031 0.000 0.785 82 A CB 0.718 19.745 19.000 0.044 0.000 1.020 82 A HN 0.662 nan 8.150 nan 0.000 0.489 83 L N 1.077 122.326 121.223 0.044 0.000 2.493 83 L HA 0.409 4.748 4.340 -0.001 0.000 0.265 83 L C -1.328 175.588 176.870 0.076 0.000 0.954 83 L CA -0.104 54.785 54.840 0.083 0.000 0.844 83 L CB 1.654 43.733 42.059 0.033 0.000 1.302 83 L HN 0.696 nan 8.230 nan 0.000 0.405 84 Y N 4.498 124.812 120.300 0.022 0.000 2.316 84 Y HA 0.546 5.096 4.550 -0.000 0.000 0.331 84 Y C 0.196 176.109 175.900 0.023 0.000 1.083 84 Y CA -0.144 57.983 58.100 0.044 0.000 1.206 84 Y CB 1.182 39.646 38.460 0.007 0.000 1.195 84 Y HN 0.326 nan 8.280 nan 0.000 0.497 85 I N 4.209 124.866 120.570 0.146 0.000 2.437 85 I HA 0.363 4.533 4.170 -0.001 0.000 0.279 85 I C 0.476 176.680 176.117 0.144 0.000 1.028 85 I CA -0.339 61.014 61.300 0.088 0.000 1.142 85 I CB 0.884 38.883 38.000 -0.002 0.000 1.266 85 I HN 0.709 nan 8.210 nan 0.000 0.461 86 G N 3.072 111.945 108.800 0.123 0.000 2.557 86 G HA2 0.223 4.183 3.960 -0.001 0.000 0.302 86 G HA3 0.223 4.183 3.960 -0.001 0.000 0.302 86 G C 0.223 175.173 174.900 0.084 0.000 1.311 86 G CA -0.500 44.677 45.100 0.128 0.000 1.030 86 G HN 0.718 nan 8.290 nan 0.000 0.509 87 N N -1.858 116.888 118.700 0.077 0.000 2.714 87 N HA -0.156 4.583 4.740 -0.001 0.000 0.253 87 N C -0.535 174.990 175.510 0.025 0.000 1.024 87 N CA 0.433 53.510 53.050 0.045 0.000 0.726 87 N CB -1.352 37.144 38.487 0.016 0.000 0.908 87 N HN 0.457 nan 8.380 nan 0.000 0.542 88 L N -0.110 121.142 121.223 0.049 0.000 2.331 88 L HA 0.525 4.864 4.340 -0.001 0.000 0.275 88 L C 1.202 178.002 176.870 -0.118 0.000 1.022 88 L CA -0.872 53.959 54.840 -0.015 0.000 0.812 88 L CB 1.598 43.699 42.059 0.070 0.000 1.257 88 L HN 0.287 nan 8.230 nan 0.000 0.435 89 T N -2.815 111.504 114.554 -0.392 0.000 2.898 89 T HA 0.045 4.395 4.350 -0.001 0.000 0.301 89 T C 1.053 175.405 174.700 -0.580 0.000 1.049 89 T CA -0.622 60.977 62.100 -0.836 0.000 1.095 89 T CB 0.695 68.340 68.868 -2.038 0.000 0.976 89 T HN 0.771 nan 8.240 nan 0.000 0.539 90 W N 1.086 122.212 121.300 -0.289 0.000 2.961 90 W HA 0.130 4.789 4.660 -0.001 0.000 0.240 90 W C 0.402 176.947 176.519 0.044 0.000 1.305 90 W CA -0.576 56.754 57.345 -0.026 0.000 1.465 90 W CB -1.133 28.388 29.460 0.102 0.000 1.135 90 W HN 0.944 nan 8.180 nan 0.000 0.688 91 W N 1.016 122.100 121.300 -0.360 0.000 3.005 91 W HA 0.460 5.119 4.660 -0.001 0.000 0.374 91 W C -0.377 175.918 176.519 -0.373 0.000 1.076 91 W CA -0.921 56.195 57.345 -0.381 0.000 1.794 91 W CB -0.897 28.179 29.460 -0.639 0.000 1.113 91 W HN -0.419 nan 8.180 nan 0.000 0.584 92 T N 3.003 117.282 114.554 -0.458 0.000 2.738 92 T HA 0.213 4.563 4.350 -0.001 0.000 0.293 92 T C 0.873 175.558 174.700 -0.026 0.000 0.913 92 T CA 0.490 62.482 62.100 -0.181 0.000 1.103 92 T CB 0.491 69.317 68.868 -0.069 0.000 0.880 92 T HN 0.228 nan 8.240 nan 0.000 0.526 93 T N 0.228 114.799 114.554 0.029 0.000 2.810 93 T HA 0.202 4.552 4.350 -0.001 0.000 0.277 93 T C 1.291 176.073 174.700 0.136 0.000 0.973 93 T CA -0.725 61.356 62.100 -0.031 0.000 0.949 93 T CB 0.729 69.605 68.868 0.013 0.000 1.075 93 T HN 0.497 nan 8.240 nan 0.000 0.537 94 D N -0.335 120.128 120.400 0.105 0.000 2.178 94 D HA -0.128 4.512 4.640 -0.001 0.000 0.202 94 D C 1.556 177.955 176.300 0.165 0.000 0.974 94 D CA 1.120 55.283 54.000 0.271 0.000 0.841 94 D CB -0.431 40.500 40.800 0.218 0.000 0.953 94 D HN 0.807 nan 8.370 nan 0.000 0.478 95 E N 0.449 120.717 120.200 0.114 0.000 2.028 95 E HA -0.144 4.205 4.350 -0.001 0.000 0.191 95 E C 1.694 178.358 176.600 0.107 0.000 0.988 95 E CA 1.079 57.539 56.400 0.100 0.000 0.799 95 E CB -0.003 29.745 29.700 0.079 0.000 0.755 95 E HN 0.241 nan 8.360 nan 0.000 0.447 96 D N 0.776 121.250 120.400 0.123 0.000 2.116 96 D HA -0.184 4.456 4.640 -0.001 0.000 0.193 96 D C 2.000 178.358 176.300 0.097 0.000 0.998 96 D CA 0.922 54.993 54.000 0.119 0.000 0.836 96 D CB -0.170 40.742 40.800 0.186 0.000 0.951 96 D HN 0.061 nan 8.370 nan 0.000 0.449 97 L N 0.680 121.977 121.223 0.123 0.000 2.156 97 L HA -0.085 4.255 4.340 -0.001 0.000 0.208 97 L C 2.244 179.134 176.870 0.033 0.000 1.095 97 L CA 1.511 56.397 54.840 0.077 0.000 0.770 97 L CB -0.619 41.496 42.059 0.094 0.000 0.914 97 L HN -0.054 nan 8.230 nan 0.000 0.439 98 T N -0.495 114.094 114.554 0.059 0.000 2.701 98 T HA -0.125 4.224 4.350 -0.001 0.000 0.263 98 T C 1.977 176.731 174.700 0.090 0.000 1.040 98 T CA 1.569 63.693 62.100 0.039 0.000 1.147 98 T CB -0.504 68.426 68.868 0.103 0.000 0.865 98 T HN 0.566 nan 8.240 nan 0.000 0.426 99 E N 1.283 121.563 120.200 0.134 0.000 2.153 99 E HA 0.074 4.424 4.350 -0.001 0.000 0.194 99 E C 2.305 178.964 176.600 0.097 0.000 0.988 99 E CA 1.446 57.935 56.400 0.149 0.000 0.811 99 E CB -1.060 28.695 29.700 0.091 0.000 0.746 99 E HN 0.623 nan 8.360 nan 0.000 0.466 100 A N 0.291 123.139 122.820 0.047 0.000 1.873 100 A HA 0.052 4.372 4.320 -0.001 0.000 0.215 100 A C 2.716 180.300 177.584 0.001 0.000 1.186 100 A CA 1.647 53.695 52.037 0.019 0.000 0.616 100 A CB -0.473 18.531 19.000 0.007 0.000 0.823 100 A HN 0.458 nan 8.150 nan 0.000 0.442 101 V N -0.312 119.575 119.914 -0.045 0.000 2.407 101 V HA -0.293 3.826 4.120 -0.001 0.000 0.248 101 V C 2.303 178.338 176.094 -0.099 0.000 1.055 101 V CA 2.412 64.651 62.300 -0.102 0.000 1.049 101 V CB -1.131 30.585 31.823 -0.178 0.000 0.662 101 V HN 0.740 nan 8.190 nan 0.000 0.455 102 H N 0.040 119.112 119.070 0.005 0.000 2.357 102 H HA -0.063 4.492 4.556 -0.001 0.000 0.301 102 H C 2.531 177.860 175.328 0.002 0.000 1.082 102 H CA 1.414 57.464 56.048 0.004 0.000 1.342 102 H CB -0.207 29.558 29.762 0.006 0.000 1.389 102 H HN 0.547 nan 8.280 nan 0.000 0.511 103 S N 0.968 116.741 115.700 0.121 0.000 2.402 103 S HA -0.132 4.337 4.470 -0.001 0.000 0.233 103 S C 1.997 176.622 174.600 0.042 0.000 1.030 103 S CA 1.265 59.503 58.200 0.064 0.000 1.003 103 S CB -0.571 62.653 63.200 0.040 0.000 0.813 103 S HN 0.264 nan 8.310 nan 0.000 0.477 104 L N -0.261 120.981 121.223 0.031 0.000 2.395 104 L HA 0.226 4.566 4.340 -0.001 0.000 0.218 104 L C 1.533 178.416 176.870 0.022 0.000 1.130 104 L CA 0.436 55.286 54.840 0.016 0.000 0.826 104 L CB -0.308 41.751 42.059 0.001 0.000 0.941 104 L HN 0.548 nan 8.230 nan 0.000 0.451 105 G N 0.258 109.082 108.800 0.040 0.000 2.288 105 G HA2 -0.105 3.855 3.960 -0.001 0.000 0.205 105 G HA3 -0.105 3.855 3.960 -0.001 0.000 0.205 105 G C -0.284 174.639 174.900 0.038 0.000 1.071 105 G CA -0.113 45.015 45.100 0.047 0.000 0.788 105 G HN 0.326 nan 8.290 nan 0.000 0.491 106 V N -1.699 118.232 119.914 0.028 0.000 2.340 106 V HA 0.808 4.928 4.120 -0.001 0.000 0.277 106 V C 0.508 176.599 176.094 -0.006 0.000 1.017 106 V CA 0.564 62.863 62.300 -0.002 0.000 0.820 106 V CB 0.730 32.529 31.823 -0.040 0.000 1.028 106 V HN 1.137 nan 8.190 nan 0.000 0.436 107 N N 1.590 120.333 118.700 0.072 0.000 2.268 107 N HA 0.259 4.999 4.740 -0.001 0.000 0.204 107 N C 0.617 176.175 175.510 0.081 0.000 1.124 107 N CA 0.715 53.856 53.050 0.153 0.000 0.838 107 N CB 0.279 38.868 38.487 0.170 0.000 0.994 107 N HN 0.982 nan 8.380 nan 0.000 0.489 108 D N -0.570 119.841 120.400 0.018 0.000 3.035 108 D HA 0.285 4.924 4.640 -0.001 0.000 0.290 108 D C -0.280 176.012 176.300 -0.015 0.000 1.360 108 D CA -0.447 53.559 54.000 0.010 0.000 0.862 108 D CB -0.480 40.325 40.800 0.008 0.000 1.078 108 D HN 0.284 nan 8.370 nan 0.000 0.487 109 I N 0.916 121.466 120.570 -0.033 0.000 2.471 109 I HA 0.270 4.440 4.170 -0.001 0.000 0.286 109 I C 1.930 178.035 176.117 -0.020 0.000 1.079 109 I CA 0.107 61.377 61.300 -0.049 0.000 1.398 109 I CB 0.394 38.339 38.000 -0.092 0.000 1.403 109 I HN 0.372 nan 8.210 nan 0.000 0.530 110 L N 6.035 127.244 121.223 -0.023 0.000 2.185 110 L HA 0.478 4.817 4.340 -0.001 0.000 0.198 110 L C 1.015 177.873 176.870 -0.019 0.000 1.079 110 L CA 1.507 56.338 54.840 -0.015 0.000 0.780 110 L CB -0.990 41.061 42.059 -0.015 0.000 0.955 110 L HN 0.725 nan 8.230 nan 0.000 0.462 111 E N -0.584 119.596 120.200 -0.033 0.000 2.321 111 E HA 0.688 5.038 4.350 -0.001 0.000 0.281 111 E C -1.355 175.206 176.600 -0.066 0.000 0.910 111 E CA -0.402 55.973 56.400 -0.040 0.000 0.770 111 E CB 1.156 30.831 29.700 -0.042 0.000 1.225 111 E HN 0.563 nan 8.360 nan 0.000 0.417 112 I N 2.097 122.629 120.570 -0.062 0.000 2.362 112 I HA 0.466 4.636 4.170 -0.001 0.000 0.289 112 I C -0.003 176.048 176.117 -0.110 0.000 0.994 112 I CA -0.794 60.442 61.300 -0.107 0.000 1.158 112 I CB 1.933 39.887 38.000 -0.075 0.000 1.315 112 I HN 0.454 nan 8.210 nan 0.000 0.451 113 K N 7.362 127.637 120.400 -0.209 0.000 2.559 113 K HA 0.435 4.754 4.320 -0.001 0.000 0.249 113 K C -1.401 175.002 176.600 -0.328 0.000 0.958 113 K CA -0.532 55.620 56.287 -0.225 0.000 0.901 113 K CB 1.013 33.344 32.500 -0.282 0.000 1.124 113 K HN 0.300 nan 8.250 nan 0.000 0.437 114 F N 3.479 123.296 119.950 -0.222 0.000 2.412 114 F HA 0.269 4.795 4.527 -0.001 0.000 0.348 114 F C 0.231 175.828 175.800 -0.338 0.000 1.102 114 F CA -0.135 57.748 58.000 -0.196 0.000 1.196 114 F CB 0.511 39.443 39.000 -0.112 0.000 1.144 114 F HN 0.385 nan 8.300 nan 0.000 0.541 115 F N 3.360 123.173 119.950 -0.228 0.000 2.424 115 F HA 0.265 4.791 4.527 -0.000 0.000 0.356 115 F C 0.421 176.092 175.800 -0.216 0.000 1.110 115 F CA -0.340 57.452 58.000 -0.347 0.000 1.161 115 F CB 0.471 38.948 39.000 -0.871 0.000 1.115 115 F HN 0.425 nan 8.300 nan 0.000 0.507 116 E N 1.832 122.043 120.200 0.019 0.000 2.369 116 E HA 0.291 4.641 4.350 -0.001 0.000 0.270 116 E C -1.383 175.236 176.600 0.032 0.000 0.909 116 E CA -1.284 55.129 56.400 0.022 0.000 0.775 116 E CB 1.663 31.363 29.700 -0.001 0.000 1.270 116 E HN 0.312 nan 8.360 nan 0.000 0.445 117 N N 0.047 118.760 118.700 0.022 0.000 2.475 117 N HA 0.065 4.804 4.740 -0.001 0.000 0.267 117 N C 0.921 176.432 175.510 0.002 0.000 1.169 117 N CA 0.755 53.815 53.050 0.017 0.000 0.947 117 N CB 1.173 39.659 38.487 -0.002 0.000 1.061 117 N HN 0.668 nan 8.380 nan 0.000 0.466 118 R N 3.404 123.910 120.500 0.009 0.000 2.115 118 R HA 0.049 4.389 4.340 -0.001 0.000 0.226 118 R C 2.099 178.395 176.300 -0.007 0.000 1.100 118 R CA 1.695 57.796 56.100 0.001 0.000 0.980 118 R CB -1.455 28.850 30.300 0.008 0.000 0.875 118 R HN 0.745 nan 8.270 nan 0.000 0.445 119 A N 2.061 124.877 122.820 -0.008 0.000 1.898 119 A HA -0.167 4.152 4.320 -0.001 0.000 0.216 119 A C 1.877 179.448 177.584 -0.023 0.000 1.181 119 A CA 1.840 53.869 52.037 -0.013 0.000 0.620 119 A CB -0.191 18.801 19.000 -0.013 0.000 0.819 119 A HN 0.744 nan 8.150 nan 0.000 0.442 120 N N -3.631 115.051 118.700 -0.031 0.000 2.239 120 N HA 0.291 5.031 4.740 -0.001 0.000 0.208 120 N C 0.938 176.421 175.510 -0.045 0.000 1.200 120 N CA 1.209 54.233 53.050 -0.043 0.000 0.895 120 N CB 0.068 38.517 38.487 -0.062 0.000 1.085 120 N HN 0.858 nan 8.380 nan 0.000 0.500 121 G N -0.042 108.736 108.800 -0.037 0.000 2.157 121 G HA2 -0.327 3.633 3.960 -0.001 0.000 0.248 121 G HA3 -0.327 3.633 3.960 -0.001 0.000 0.248 121 G C -0.342 174.536 174.900 -0.037 0.000 0.979 121 G CA 0.227 45.307 45.100 -0.034 0.000 0.650 121 G HN 0.650 nan 8.290 nan 0.000 0.529 122 Q N 1.010 120.778 119.800 -0.052 0.000 2.332 122 Q HA 0.465 4.804 4.340 -0.001 0.000 0.263 122 Q C 0.726 176.728 176.000 0.002 0.000 0.979 122 Q CA 0.405 56.173 55.803 -0.058 0.000 0.885 122 Q CB 0.636 29.278 28.738 -0.160 0.000 1.218 122 Q HN 0.424 nan 8.270 nan 0.000 0.405 123 S N 3.070 118.810 115.700 0.066 0.000 2.533 123 S HA 0.046 4.515 4.470 -0.001 0.000 0.282 123 S C 0.750 175.433 174.600 0.138 0.000 1.304 123 S CA -0.041 58.226 58.200 0.111 0.000 1.063 123 S CB 0.572 63.861 63.200 0.149 0.000 0.881 123 S HN 0.702 nan 8.310 nan 0.000 0.493 124 K N 3.359 123.814 120.400 0.093 0.000 2.362 124 K HA 0.061 4.380 4.320 -0.001 0.000 0.200 124 K C 1.392 178.132 176.600 0.233 0.000 1.046 124 K CA 0.741 57.102 56.287 0.124 0.000 0.952 124 K CB -0.173 32.365 32.500 0.063 0.000 0.753 124 K HN 0.994 nan 8.250 nan 0.000 0.466 125 G N 0.879 109.810 108.800 0.218 0.000 2.192 125 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.193 125 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.193 125 G C -0.186 174.922 174.900 0.346 0.000 0.999 125 G CA -0.088 45.175 45.100 0.273 0.000 0.659 125 G HN 0.278 nan 8.290 nan 0.000 0.503 126 F N -0.974 119.070 119.950 0.156 0.000 2.645 126 F HA 0.935 5.462 4.527 -0.000 0.000 0.310 126 F C -0.325 175.542 175.800 0.111 0.000 1.102 126 F CA -1.489 56.568 58.000 0.095 0.000 0.952 126 F CB 1.124 40.162 39.000 0.064 0.000 1.326 126 F HN 0.796 nan 8.300 nan 0.000 0.456 127 A N 1.835 124.685 122.820 0.051 0.000 2.527 127 A HA 0.828 5.148 4.320 -0.001 0.000 0.293 127 A C -2.305 175.219 177.584 -0.100 0.000 1.117 127 A CA -0.868 51.050 52.037 -0.199 0.000 0.723 127 A CB 1.844 20.372 19.000 -0.786 0.000 1.313 127 A HN 1.154 nan 8.150 nan 0.000 0.411 128 L N 1.647 122.767 121.223 -0.172 0.000 2.294 128 L HA 0.667 5.006 4.340 -0.001 0.000 0.283 128 L C -1.273 175.475 176.870 -0.204 0.000 1.015 128 L CA -0.261 54.435 54.840 -0.241 0.000 0.831 128 L CB 1.363 43.295 42.059 -0.211 0.000 1.217 128 L HN 0.383 nan 8.230 nan 0.000 0.420 129 V N 4.808 124.627 119.914 -0.157 0.000 2.384 129 V HA 0.649 4.769 4.120 -0.001 0.000 0.287 129 V C 0.725 176.774 176.094 -0.075 0.000 1.020 129 V CA -0.437 61.792 62.300 -0.120 0.000 0.850 129 V CB 1.362 33.117 31.823 -0.112 0.000 0.987 129 V HN 0.876 nan 8.190 nan 0.000 0.436 130 G N 4.213 112.974 108.800 -0.065 0.000 2.339 130 G HA2 0.564 4.523 3.960 -0.001 0.000 0.287 130 G HA3 0.564 4.523 3.960 -0.001 0.000 0.287 130 G C -0.499 174.380 174.900 -0.035 0.000 1.163 130 G CA -0.238 44.838 45.100 -0.039 0.000 0.872 130 G HN 0.622 nan 8.290 nan 0.000 0.464 131 V N 1.862 121.761 119.914 -0.024 0.000 2.994 131 V HA 0.760 4.880 4.120 -0.001 0.000 0.318 131 V C 1.283 177.370 176.094 -0.013 0.000 1.085 131 V CA -0.086 62.200 62.300 -0.023 0.000 0.998 131 V CB 1.682 33.492 31.823 -0.022 0.000 1.063 131 V HN 0.711 nan 8.190 nan 0.000 0.447 132 G N 0.323 109.117 108.800 -0.011 0.000 2.595 132 G HA2 0.193 4.152 3.960 -0.001 0.000 0.213 132 G HA3 0.193 4.152 3.960 -0.001 0.000 0.213 132 G C 0.462 175.361 174.900 -0.001 0.000 1.141 132 G CA 0.337 45.434 45.100 -0.004 0.000 0.806 132 G HN 0.614 nan 8.290 nan 0.000 0.530 133 S N -1.071 114.628 115.700 -0.002 0.000 2.536 133 S HA 0.535 5.005 4.470 -0.001 0.000 0.298 133 S C 0.951 175.551 174.600 0.000 0.000 1.083 133 S CA 0.128 58.329 58.200 0.000 0.000 0.995 133 S CB 1.883 65.084 63.200 0.001 0.000 1.058 133 S HN 0.360 nan 8.310 nan 0.000 0.488 134 E N 0.975 121.176 120.200 0.002 0.000 2.208 134 E HA 0.081 4.430 4.350 -0.001 0.000 0.193 134 E C 1.881 178.482 176.600 0.001 0.000 0.988 134 E CA 1.319 57.720 56.400 0.002 0.000 0.828 134 E CB -0.671 29.031 29.700 0.003 0.000 0.763 134 E HN 0.750 nan 8.360 nan 0.000 0.478 135 A N 0.433 123.254 122.820 0.001 0.000 1.968 135 A HA 0.044 4.364 4.320 -0.001 0.000 0.217 135 A C 2.597 180.180 177.584 -0.000 0.000 1.169 135 A CA 1.735 53.773 52.037 0.001 0.000 0.638 135 A CB -0.160 18.841 19.000 0.002 0.000 0.812 135 A HN 0.392 nan 8.150 nan 0.000 0.446 136 S N -0.138 115.561 115.700 -0.002 0.000 2.387 136 S HA 0.014 4.484 4.470 -0.001 0.000 0.226 136 S C 2.546 177.141 174.600 -0.009 0.000 1.026 136 S CA 1.274 59.469 58.200 -0.007 0.000 0.972 136 S CB -0.407 62.787 63.200 -0.011 0.000 0.814 136 S HN 0.824 nan 8.310 nan 0.000 0.477 137 S N 1.785 117.482 115.700 -0.005 0.000 2.356 137 S HA -0.096 4.374 4.470 -0.001 0.000 0.223 137 S C 2.038 176.638 174.600 -0.001 0.000 1.032 137 S CA 2.011 60.210 58.200 -0.002 0.000 1.005 137 S CB -0.886 62.316 63.200 0.003 0.000 0.867 137 S HN 0.548 nan 8.310 nan 0.000 0.449 138 K N 0.455 120.855 120.400 -0.000 0.000 2.148 138 K HA 0.153 4.472 4.320 -0.001 0.000 0.204 138 K C 2.442 179.041 176.600 -0.002 0.000 1.050 138 K CA 1.973 58.260 56.287 -0.001 0.000 0.942 138 K CB -1.577 30.923 32.500 -0.000 0.000 0.724 138 K HN 0.759 nan 8.250 nan 0.000 0.446 139 K N 0.119 120.517 120.400 -0.003 0.000 2.062 139 K HA 0.366 4.686 4.320 -0.001 0.000 0.205 139 K C 2.717 179.313 176.600 -0.006 0.000 1.051 139 K CA 1.694 57.979 56.287 -0.004 0.000 0.941 139 K CB -1.526 30.972 32.500 -0.003 0.000 0.719 139 K HN 0.836 nan 8.250 nan 0.000 0.440 140 L N -0.033 121.185 121.223 -0.010 0.000 2.291 140 L HA 0.284 4.624 4.340 -0.001 0.000 0.214 140 L C 2.684 179.550 176.870 -0.007 0.000 1.120 140 L CA 2.043 56.876 54.840 -0.012 0.000 0.799 140 L CB -1.108 40.940 42.059 -0.020 0.000 0.925 140 L HN 0.549 nan 8.230 nan 0.000 0.446 141 M N -0.068 119.530 119.600 -0.003 0.000 2.236 141 M HA -0.061 4.419 4.480 -0.001 0.000 0.266 141 M C 2.254 178.553 176.300 -0.002 0.000 1.070 141 M CA 1.782 57.081 55.300 -0.001 0.000 1.137 141 M CB -0.529 32.071 32.600 0.001 0.000 1.378 141 M HN 0.725 nan 8.290 nan 0.000 0.426 142 D N 0.465 120.863 120.400 -0.003 0.000 2.262 142 D HA 0.123 4.763 4.640 -0.001 0.000 0.212 142 D C 1.614 177.912 176.300 -0.003 0.000 0.964 142 D CA 0.578 54.576 54.000 -0.003 0.000 0.875 142 D CB -0.242 40.556 40.800 -0.003 0.000 0.996 142 D HN 0.474 nan 8.370 nan 0.000 0.497 143 L N -2.420 118.801 121.223 -0.003 0.000 2.766 143 L HA 0.442 4.782 4.340 -0.001 0.000 0.242 143 L C 2.034 178.902 176.870 -0.004 0.000 1.136 143 L CA -0.138 54.700 54.840 -0.003 0.000 0.933 143 L CB 0.404 42.462 42.059 -0.002 0.000 1.241 143 L HN 0.129 nan 8.230 nan 0.000 0.522 144 L N 1.885 123.105 121.223 -0.006 0.000 2.095 144 L HA 0.187 4.526 4.340 -0.001 0.000 0.204 144 L C -0.662 176.205 176.870 -0.005 0.000 1.080 144 L CA 1.554 56.390 54.840 -0.007 0.000 0.759 144 L CB -1.054 40.998 42.059 -0.010 0.000 0.914 144 L HN 0.097 nan 8.230 nan 0.000 0.439 145 P HA -0.101 nan 4.420 nan 0.000 0.236 145 P C 0.345 177.643 177.300 -0.004 0.000 1.172 145 P CA 1.248 64.346 63.100 -0.003 0.000 0.759 145 P CB -0.081 31.617 31.700 -0.003 0.000 0.843 146 K N -1.182 119.216 120.400 -0.004 0.000 2.514 146 K HA 0.206 4.526 4.320 -0.001 0.000 0.207 146 K C 0.120 176.717 176.600 -0.004 0.000 1.035 146 K CA -0.109 56.176 56.287 -0.003 0.000 1.113 146 K CB 0.791 33.290 32.500 -0.003 0.000 0.846 146 K HN -0.207 nan 8.250 nan 0.000 0.491 147 R N 1.691 122.188 120.500 -0.006 0.000 2.510 147 R HA 0.082 4.422 4.340 -0.001 0.000 0.287 147 R C -1.696 174.598 176.300 -0.011 0.000 1.084 147 R CA -0.805 55.290 56.100 -0.008 0.000 0.934 147 R CB 1.183 31.478 30.300 -0.008 0.000 1.201 147 R HN 0.467 nan 8.270 nan 0.000 0.431 148 E N 4.029 124.221 120.200 -0.013 0.000 2.316 148 E HA 0.301 4.650 4.350 -0.001 0.000 0.275 148 E C -0.471 176.110 176.600 -0.031 0.000 1.029 148 E CA -0.448 55.944 56.400 -0.015 0.000 0.871 148 E CB 1.107 30.803 29.700 -0.006 0.000 1.022 148 E HN 0.434 nan 8.360 nan 0.000 0.418 149 L N 4.312 125.518 121.223 -0.028 0.000 2.276 149 L HA 0.228 4.567 4.340 -0.001 0.000 0.286 149 L C -0.028 176.840 176.870 -0.003 0.000 1.024 149 L CA -0.728 54.082 54.840 -0.051 0.000 0.826 149 L CB 0.360 42.417 42.059 -0.003 0.000 1.211 149 L HN 0.740 nan 8.230 nan 0.000 0.422 150 H N 2.765 121.822 119.070 -0.023 0.000 2.820 150 H HA -0.192 4.363 4.556 -0.001 0.000 0.295 150 H C 1.236 176.574 175.328 0.017 0.000 1.187 150 H CA 0.878 56.934 56.048 0.013 0.000 1.144 150 H CB -1.018 28.704 29.762 -0.067 0.000 1.354 150 H HN 1.079 nan 8.280 nan 0.000 0.395 151 G N -0.184 108.656 108.800 0.067 0.000 2.175 151 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.244 151 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.244 151 G C -0.001 174.917 174.900 0.029 0.000 0.982 151 G CA 0.456 45.590 45.100 0.056 0.000 0.641 151 G HN 0.524 nan 8.290 nan 0.000 0.527 152 Q N -0.250 119.554 119.800 0.007 0.000 2.347 152 Q HA 0.437 4.776 4.340 -0.001 0.000 0.271 152 Q C -0.739 175.256 176.000 -0.009 0.000 1.064 152 Q CA -0.740 55.059 55.803 -0.007 0.000 0.800 152 Q CB 1.331 30.051 28.738 -0.030 0.000 1.304 152 Q HN 0.401 nan 8.270 nan 0.000 0.438 153 N N 3.173 121.871 118.700 -0.004 0.000 2.430 153 N HA 0.230 4.970 4.740 -0.001 0.000 0.265 153 N C -2.550 172.958 175.510 -0.002 0.000 1.100 153 N CA -1.232 51.816 53.050 -0.003 0.000 0.961 153 N CB 0.566 39.052 38.487 -0.002 0.000 1.075 153 N HN 0.169 nan 8.380 nan 0.000 0.478 154 P HA 0.051 nan 4.420 nan 0.000 0.272 154 P C -0.796 176.508 177.300 0.006 0.000 1.223 154 P CA -0.218 62.885 63.100 0.006 0.000 0.784 154 P CB 0.771 32.474 31.700 0.004 0.000 0.923 155 V N 3.548 123.469 119.914 0.012 0.000 2.378 155 V HA 0.242 4.362 4.120 -0.001 0.000 0.288 155 V C 0.001 176.106 176.094 0.018 0.000 1.016 155 V CA -0.582 61.722 62.300 0.006 0.000 0.840 155 V CB 1.833 33.653 31.823 -0.006 0.000 0.994 155 V HN 0.216 nan 8.190 nan 0.000 0.431 156 V N 4.386 124.308 119.914 0.013 0.000 2.398 156 V HA 0.658 4.777 4.120 -0.001 0.000 0.286 156 V C 0.167 176.275 176.094 0.023 0.000 1.026 156 V CA -0.139 62.177 62.300 0.026 0.000 0.868 156 V CB 1.802 33.634 31.823 0.015 0.000 0.982 156 V HN 0.954 nan 8.190 nan 0.000 0.443 157 T N 6.693 121.278 114.554 0.052 0.000 2.916 157 T HA 0.468 4.818 4.350 -0.001 0.000 0.298 157 T C -2.861 171.883 174.700 0.075 0.000 1.031 157 T CA -1.133 60.983 62.100 0.026 0.000 0.993 157 T CB 2.419 71.265 68.868 -0.037 0.000 1.045 157 T HN 0.429 nan 8.240 nan 0.000 0.454 158 P HA 0.262 nan 4.420 nan 0.000 0.270 158 P C 0.442 177.806 177.300 0.107 0.000 1.223 158 P CA -0.155 62.983 63.100 0.064 0.000 0.785 158 P CB 0.135 31.849 31.700 0.023 0.000 0.923 159 S N 0.000 115.800 115.700 0.167 0.000 2.498 159 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 159 S CA 0.000 58.358 58.200 0.263 0.000 1.107 159 S CB 0.000 63.314 63.200 0.190 0.000 0.593 159 S HN 0.000 nan 8.310 nan 0.000 0.517