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 2agx_1_D DATA FIRST_RESID 71 DATA SEQUENCE EVNScDYWRH cAVDGFLcSc cGGTTTTcPP GSTPSPISXI GTcHNPHDGK DATA SEQUENCE DYLISYHDcc GKTAcGRcQc NTQTRERPGY EFFLHNDVNW cMANENSTFH DATA SEQUENCE cTTSVLVGL 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 71 E HA 0.000 nan 4.350 nan 0.000 0.291 71 E C 0.000 176.503 176.600 -0.162 0.000 1.382 71 E CA 0.000 56.390 56.400 -0.017 0.000 0.976 71 E CB 0.000 29.749 29.700 0.082 0.000 0.812 72 V N 0.584 120.233 119.914 -0.442 0.000 2.828 72 V HA -0.064 4.055 4.120 -0.002 0.000 0.260 72 V C 1.250 177.294 176.094 -0.083 0.000 1.101 72 V CA 1.933 63.822 62.300 -0.685 0.000 1.123 72 V CB -0.900 30.555 31.823 -0.613 0.000 0.704 72 V HN 0.153 nan 8.190 nan 0.000 0.493 73 N N 0.730 119.407 118.700 -0.038 0.000 2.398 73 N HA 0.112 4.851 4.740 -0.002 0.000 0.188 73 N C 0.754 176.307 175.510 0.072 0.000 1.122 73 N CA 0.848 53.914 53.050 0.027 0.000 0.866 73 N CB 0.285 38.772 38.487 -0.000 0.000 0.970 73 N HN 0.639 nan 8.380 nan 0.000 0.462 74 S N -0.690 115.083 115.700 0.122 0.000 2.541 74 S HA 0.177 4.646 4.470 -0.002 0.000 0.283 74 S C 1.474 176.224 174.600 0.250 0.000 1.196 74 S CA -0.694 57.597 58.200 0.153 0.000 1.062 74 S CB 0.771 64.060 63.200 0.147 0.000 1.009 74 S HN 0.284 nan 8.310 nan 0.000 0.502 75 c N 2.885 121.585 118.600 0.167 0.000 2.419 75 c HA -0.033 4.536 4.570 -0.002 0.000 0.281 75 c C 2.020 176.236 174.090 0.210 0.000 1.336 75 c CA 0.485 56.913 56.329 0.165 0.000 1.770 75 c CB -1.210 41.346 42.510 0.077 0.000 1.929 75 c HN 0.846 nan 8.230 nan 0.000 0.509 76 D N -0.861 119.651 120.400 0.187 0.000 2.264 76 D HA -0.060 4.579 4.640 -0.002 0.000 0.208 76 D C 0.719 177.144 176.300 0.209 0.000 0.966 76 D CA 0.299 54.401 54.000 0.169 0.000 0.864 76 D CB -0.483 40.398 40.800 0.136 0.000 0.933 76 D HN 0.661 nan 8.370 nan 0.000 0.499 77 Y N 2.361 122.722 120.300 0.102 0.000 2.895 77 Y HA -0.209 4.340 4.550 -0.001 0.000 0.334 77 Y C 1.784 177.653 175.900 -0.052 0.000 1.261 77 Y CA -0.535 57.568 58.100 0.004 0.000 1.560 77 Y CB 0.504 38.861 38.460 -0.172 0.000 1.253 77 Y HN 0.125 nan 8.280 nan 0.000 0.582 78 W N 5.917 126.870 121.300 -0.578 0.000 2.350 78 W HA -0.182 4.476 4.660 -0.002 0.000 0.289 78 W C 1.019 177.326 176.519 -0.353 0.000 1.215 78 W CA 1.348 58.461 57.345 -0.388 0.000 1.236 78 W CB -0.544 28.704 29.460 -0.352 0.000 1.130 78 W HN 0.628 nan 8.180 nan 0.000 0.541 79 R N -0.178 119.259 120.500 -1.772 0.000 2.189 79 R HA -0.113 4.226 4.340 -0.002 0.000 0.223 79 R C 1.291 177.407 176.300 -0.308 0.000 1.092 79 R CA 1.139 56.449 56.100 -1.316 0.000 0.989 79 R CB -0.441 29.129 30.300 -1.218 0.000 0.876 79 R HN 0.191 nan 8.270 nan 0.000 0.457 80 H N -0.793 118.235 119.070 -0.070 0.000 2.610 80 H HA 0.031 4.586 4.556 -0.002 0.000 0.302 80 H C 1.615 176.981 175.328 0.063 0.000 1.063 80 H CA -0.380 55.740 56.048 0.120 0.000 1.159 80 H CB -0.493 29.345 29.762 0.127 0.000 1.427 80 H HN 0.370 nan 8.280 nan 0.000 0.553 81 c N -1.094 117.621 118.600 0.193 0.000 2.472 81 c HA 0.448 5.017 4.570 -0.002 0.000 0.278 81 c C 1.750 175.849 174.090 0.015 0.000 1.447 81 c CA 0.309 56.708 56.329 0.116 0.000 1.773 81 c CB -0.791 41.809 42.510 0.150 0.000 1.793 81 c HN 0.477 nan 8.230 nan 0.000 0.544 82 A N 0.293 123.029 122.820 -0.139 0.000 2.674 82 A HA 0.599 4.918 4.320 -0.002 0.000 0.286 82 A C -0.135 176.943 177.584 -0.844 0.000 0.980 82 A CA -0.071 51.724 52.037 -0.404 0.000 1.028 82 A CB -0.116 18.734 19.000 -0.251 0.000 1.199 82 A HN 0.312 nan 8.150 nan 0.000 0.499 83 V N 1.455 121.022 119.914 -0.578 0.000 2.432 83 V HA 0.274 4.393 4.120 -0.002 0.000 0.271 83 V C -0.494 175.418 176.094 -0.302 0.000 1.046 83 V CA -0.122 61.902 62.300 -0.460 0.000 0.945 83 V CB 1.247 32.932 31.823 -0.230 0.000 0.992 83 V HN 0.537 nan 8.190 nan 0.000 0.471 84 D N 3.849 124.066 120.400 -0.305 0.000 2.454 84 D HA 0.658 5.297 4.640 -0.002 0.000 0.247 84 D C 0.135 176.246 176.300 -0.314 0.000 1.129 84 D CA 0.731 54.557 54.000 -0.290 0.000 0.877 84 D CB 1.059 41.673 40.800 -0.310 0.000 1.082 84 D HN 0.825 nan 8.370 nan 0.000 0.537 85 G N 1.699 110.310 108.800 -0.315 0.000 2.339 85 G HA2 0.135 4.094 3.960 -0.002 0.000 0.275 85 G HA3 0.135 4.094 3.960 -0.002 0.000 0.275 85 G C -1.450 173.249 174.900 -0.334 0.000 1.323 85 G CA -1.007 43.901 45.100 -0.321 0.000 0.927 85 G HN 0.224 nan 8.290 nan 0.000 0.486 86 F N 0.878 120.934 119.950 0.177 0.000 2.415 86 F HA 0.585 5.111 4.527 -0.001 0.000 0.348 86 F C 0.989 176.745 175.800 -0.073 0.000 1.119 86 F CA -0.820 57.173 58.000 -0.013 0.000 1.069 86 F CB 1.553 40.488 39.000 -0.108 0.000 1.124 86 F HN 0.195 nan 8.300 nan 0.000 0.472 87 L N 3.411 124.669 121.223 0.059 0.000 2.500 87 L HA -0.020 4.319 4.340 -0.002 0.000 0.272 87 L C 0.903 177.759 176.870 -0.023 0.000 1.149 87 L CA -0.356 54.451 54.840 -0.055 0.000 0.897 87 L CB 0.293 42.270 42.059 -0.136 0.000 1.178 87 L HN 0.945 nan 8.230 nan 0.000 0.473 88 c N 0.664 119.256 118.600 -0.014 0.000 2.410 88 c HA -0.161 4.408 4.570 -0.002 0.000 0.281 88 c C 2.767 176.851 174.090 -0.009 0.000 1.318 88 c CA 1.257 57.578 56.329 -0.013 0.000 1.776 88 c CB -0.970 41.554 42.510 0.023 0.000 1.942 88 c HN 1.035 nan 8.230 nan 0.000 0.508 89 S N -1.269 114.428 115.700 -0.006 0.000 2.474 89 S HA -0.114 4.355 4.470 -0.002 0.000 0.235 89 S C 1.214 175.804 174.600 -0.017 0.000 0.997 89 S CA 1.369 59.563 58.200 -0.009 0.000 0.949 89 S CB -0.705 62.491 63.200 -0.006 0.000 0.766 89 S HN 0.707 nan 8.310 nan 0.000 0.517 90 c N 0.399 118.985 118.600 -0.024 0.000 2.791 90 c HA 0.399 4.968 4.570 -0.002 0.000 0.270 90 c C 1.564 175.626 174.090 -0.047 0.000 1.257 90 c CA -0.637 55.674 56.329 -0.030 0.000 1.699 90 c CB -1.689 40.807 42.510 -0.023 0.000 1.904 90 c HN 0.700 nan 8.230 nan 0.000 0.603 91 c N 0.351 118.923 118.600 -0.046 0.000 3.125 91 c HA 0.494 5.063 4.570 -0.002 0.000 0.284 91 c C 1.848 175.946 174.090 0.013 0.000 1.386 91 c CA 0.424 56.721 56.329 -0.053 0.000 1.763 91 c CB -1.253 41.173 42.510 -0.140 0.000 2.377 91 c HN 0.752 nan 8.230 nan 0.000 0.620 92 G N 0.662 109.463 108.800 0.002 0.000 2.176 92 G HA2 -0.026 3.933 3.960 -0.002 0.000 0.232 92 G HA3 -0.026 3.933 3.960 -0.002 0.000 0.232 92 G C 0.327 175.235 174.900 0.013 0.000 0.986 92 G CA 0.179 45.284 45.100 0.009 0.000 0.643 92 G HN 0.782 nan 8.290 nan 0.000 0.522 93 G N -1.165 107.645 108.800 0.015 0.000 3.135 93 G HA2 0.954 4.913 3.960 -0.002 0.000 0.159 93 G HA3 0.954 4.913 3.960 -0.002 0.000 0.159 93 G C 0.129 175.032 174.900 0.005 0.000 1.244 93 G CA 0.916 46.025 45.100 0.014 0.000 0.965 93 G HN 1.481 nan 8.290 nan 0.000 0.599 94 T N -4.949 109.609 114.554 0.008 0.000 2.696 94 T HA 0.433 4.782 4.350 -0.002 0.000 0.291 94 T C 1.206 175.917 174.700 0.020 0.000 1.095 94 T CA 0.545 62.647 62.100 0.004 0.000 1.026 94 T CB 0.981 69.845 68.868 -0.006 0.000 1.390 94 T HN 0.271 nan 8.240 nan 0.000 0.513 95 T N 1.438 116.006 114.554 0.024 0.000 2.760 95 T HA -0.087 4.262 4.350 -0.002 0.000 0.269 95 T C 1.622 176.344 174.700 0.038 0.000 1.047 95 T CA 2.274 64.407 62.100 0.055 0.000 1.139 95 T CB -0.738 68.154 68.868 0.041 0.000 0.855 95 T HN 0.989 nan 8.240 nan 0.000 0.471 96 T N -0.683 113.879 114.554 0.013 0.000 3.145 96 T HA 0.295 4.644 4.350 -0.002 0.000 0.281 96 T C 0.281 174.977 174.700 -0.008 0.000 1.003 96 T CA -0.325 61.773 62.100 -0.003 0.000 0.901 96 T CB 0.225 69.085 68.868 -0.015 0.000 1.112 96 T HN 0.420 nan 8.240 nan 0.000 0.535 97 T N -0.534 114.022 114.554 0.003 0.000 2.921 97 T HA 0.572 4.921 4.350 -0.002 0.000 0.297 97 T C -0.161 174.549 174.700 0.017 0.000 1.013 97 T CA -0.682 61.419 62.100 0.002 0.000 0.990 97 T CB 0.759 69.625 68.868 -0.003 0.000 1.023 97 T HN 0.206 nan 8.240 nan 0.000 0.447 98 c N 4.502 123.114 118.600 0.020 0.000 2.644 98 c HA 0.402 4.971 4.570 -0.002 0.000 0.417 98 c C -1.714 172.395 174.090 0.032 0.000 1.304 98 c CA -0.536 55.817 56.329 0.039 0.000 2.035 98 c CB -0.367 42.164 42.510 0.035 0.000 2.673 98 c HN 0.709 nan 8.230 nan 0.000 0.602 99 P HA 0.100 nan 4.420 nan 0.000 0.267 99 P C -2.487 174.806 177.300 -0.011 0.000 1.201 99 P CA -0.522 62.605 63.100 0.045 0.000 0.775 99 P CB -0.272 31.513 31.700 0.142 0.000 0.854 100 P HA 0.036 nan 4.420 nan 0.000 0.262 100 P C 0.917 178.171 177.300 -0.076 0.000 1.182 100 P CA 1.430 64.505 63.100 -0.041 0.000 0.761 100 P CB -0.037 31.643 31.700 -0.034 0.000 0.795 101 G N 1.831 110.591 108.800 -0.068 0.000 2.159 101 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.256 101 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.256 101 G C 0.196 175.027 174.900 -0.116 0.000 0.977 101 G CA 0.271 45.321 45.100 -0.084 0.000 0.652 101 G HN 0.811 nan 8.290 nan 0.000 0.531 102 S N -0.741 114.889 115.700 -0.116 0.000 2.578 102 S HA 0.826 5.295 4.470 -0.002 0.000 0.301 102 S C -0.295 174.289 174.600 -0.026 0.000 1.091 102 S CA 0.148 58.285 58.200 -0.105 0.000 1.032 102 S CB 2.564 65.669 63.200 -0.159 0.000 1.064 102 S HN 0.558 nan 8.310 nan 0.000 0.508 103 T N 3.711 118.267 114.554 0.003 0.000 2.823 103 T HA 0.579 4.928 4.350 -0.002 0.000 0.279 103 T C -2.830 171.905 174.700 0.058 0.000 0.998 103 T CA -1.373 60.743 62.100 0.026 0.000 0.994 103 T CB 1.375 70.261 68.868 0.031 0.000 0.960 103 T HN 0.479 nan 8.240 nan 0.000 0.448 104 P HA 0.162 nan 4.420 nan 0.000 0.268 104 P C -0.231 177.139 177.300 0.117 0.000 1.205 104 P CA -0.488 62.654 63.100 0.070 0.000 0.771 104 P CB 0.312 32.013 31.700 0.002 0.000 0.858 105 S N 3.096 118.914 115.700 0.196 0.000 2.545 105 S HA 0.274 4.744 4.470 -0.002 0.000 0.275 105 S C -1.531 173.235 174.600 0.278 0.000 1.299 105 S CA -0.959 57.386 58.200 0.243 0.000 1.048 105 S CB 0.417 63.801 63.200 0.306 0.000 0.938 105 S HN 0.345 nan 8.310 nan 0.000 0.496 106 P HA 0.098 nan 4.420 nan 0.000 0.225 106 P C 0.548 177.992 177.300 0.240 0.000 1.156 106 P CA 0.522 63.739 63.100 0.196 0.000 0.787 106 P CB -0.277 31.506 31.700 0.139 0.000 0.802 107 I N -2.999 117.707 120.570 0.227 0.000 3.100 107 I HA 0.732 4.901 4.170 -0.002 0.000 0.312 107 I C -0.051 175.985 176.117 -0.134 0.000 1.063 107 I CA -1.125 60.244 61.300 0.114 0.000 1.031 107 I CB 2.085 40.261 38.000 0.293 0.000 1.243 107 I HN -0.142 nan 8.210 nan 0.000 0.483 111 G N 2.297 111.231 108.800 0.223 0.000 2.569 111 G HA2 0.736 4.695 3.960 -0.002 0.000 0.300 111 G HA3 0.736 4.695 3.960 -0.002 0.000 0.300 111 G C -1.337 173.667 174.900 0.174 0.000 1.269 111 G CA -0.436 44.831 45.100 0.279 0.000 0.959 111 G HN 0.413 nan 8.290 nan 0.000 0.478 112 T N 0.363 115.018 114.554 0.168 0.000 2.833 112 T HA 0.468 4.817 4.350 -0.002 0.000 0.297 112 T C -0.672 174.149 174.700 0.202 0.000 1.015 112 T CA -0.140 62.056 62.100 0.159 0.000 0.963 112 T CB 0.376 69.315 68.868 0.117 0.000 0.955 112 T HN 0.598 nan 8.240 nan 0.000 0.449 113 c N 2.791 121.554 118.600 0.273 0.000 2.507 113 c HA 0.491 5.061 4.570 -0.002 0.000 0.319 113 c C 0.161 174.524 174.090 0.455 0.000 1.208 113 c CA -1.014 55.530 56.329 0.358 0.000 1.619 113 c CB 0.363 43.079 42.510 0.343 0.000 2.230 113 c HN 0.960 nan 8.230 nan 0.000 0.492 114 H N 2.091 121.325 119.070 0.274 0.000 2.668 114 H HA 0.290 4.846 4.556 -0.001 0.000 0.303 114 H C 0.133 175.442 175.328 -0.031 0.000 1.074 114 H CA 0.433 56.554 56.048 0.121 0.000 1.406 114 H CB 0.373 30.157 29.762 0.036 0.000 1.442 114 H HN 0.646 nan 8.280 nan 0.000 0.482 115 N N 6.571 124.788 118.700 -0.805 0.000 2.401 115 N HA 0.105 4.844 4.740 -0.002 0.000 0.255 115 N C -1.906 173.062 175.510 -0.903 0.000 1.110 115 N CA -2.080 50.142 53.050 -1.381 0.000 0.949 115 N CB 1.150 38.786 38.487 -1.418 0.000 1.110 115 N HN 0.450 nan 8.380 nan 0.000 0.490 116 P HA -0.076 nan 4.420 nan 0.000 0.233 116 P C 0.316 177.348 177.300 -0.446 0.000 1.167 116 P CA 1.071 63.926 63.100 -0.409 0.000 0.770 116 P CB 0.225 31.702 31.700 -0.371 0.000 0.837 117 H N 0.579 119.460 119.070 -0.315 0.000 2.482 117 H HA 0.010 4.565 4.556 -0.001 0.000 0.286 117 H C 0.714 175.945 175.328 -0.161 0.000 1.017 117 H CA 1.576 57.502 56.048 -0.204 0.000 1.322 117 H CB 0.025 29.663 29.762 -0.206 0.000 1.426 117 H HN 0.363 nan 8.280 nan 0.000 0.546 118 D N -2.183 118.149 120.400 -0.114 0.000 2.539 118 D HA 0.115 4.754 4.640 -0.002 0.000 0.232 118 D C 1.474 177.703 176.300 -0.117 0.000 1.256 118 D CA 0.332 54.283 54.000 -0.081 0.000 0.810 118 D CB -0.040 40.735 40.800 -0.042 0.000 1.090 118 D HN 0.189 nan 8.370 nan 0.000 0.519 119 G N 0.713 109.404 108.800 -0.182 0.000 2.233 119 G HA2 -0.360 3.599 3.960 -0.002 0.000 0.270 119 G HA3 -0.360 3.599 3.960 -0.002 0.000 0.270 119 G C 0.067 174.839 174.900 -0.212 0.000 1.011 119 G CA 0.728 45.758 45.100 -0.117 0.000 0.762 119 G HN 0.487 nan 8.290 nan 0.000 0.511 120 K N -0.085 120.087 120.400 -0.379 0.000 2.166 120 K HA 0.537 4.856 4.320 -0.002 0.000 0.245 120 K C -0.798 175.575 176.600 -0.377 0.000 0.967 120 K CA -0.832 55.264 56.287 -0.319 0.000 0.863 120 K CB 1.051 33.357 32.500 -0.323 0.000 1.107 120 K HN 0.161 nan 8.250 nan 0.000 0.436 121 D N 0.531 120.789 120.400 -0.237 0.000 2.163 121 D HA 0.310 4.949 4.640 -0.002 0.000 0.248 121 D C -1.166 175.030 176.300 -0.174 0.000 1.035 121 D CA -0.201 53.767 54.000 -0.054 0.000 0.872 121 D CB 0.769 41.612 40.800 0.071 0.000 1.183 121 D HN 0.232 nan 8.370 nan 0.000 0.445 122 Y N 0.311 120.685 120.300 0.123 0.000 2.524 122 Y HA 0.414 4.963 4.550 -0.002 0.000 0.344 122 Y C -0.202 175.758 175.900 0.100 0.000 1.012 122 Y CA -1.136 57.045 58.100 0.134 0.000 1.068 122 Y CB 1.269 39.880 38.460 0.253 0.000 1.249 122 Y HN 0.129 nan 8.280 nan 0.000 0.468 123 L N 4.659 126.004 121.223 0.203 0.000 2.313 123 L HA 0.291 4.630 4.340 -0.002 0.000 0.282 123 L C -0.742 176.156 176.870 0.046 0.000 1.092 123 L CA -0.115 54.785 54.840 0.099 0.000 0.831 123 L CB 0.093 42.182 42.059 0.051 0.000 1.159 123 L HN 0.391 nan 8.230 nan 0.000 0.442 124 I N 2.374 122.913 120.570 -0.053 0.000 2.404 124 I HA 0.250 4.419 4.170 -0.002 0.000 0.293 124 I C 0.157 176.027 176.117 -0.412 0.000 0.992 124 I CA -0.173 60.962 61.300 -0.276 0.000 1.149 124 I CB 1.806 39.554 38.000 -0.421 0.000 1.315 124 I HN 0.444 nan 8.210 nan 0.000 0.446 125 S N 5.450 120.911 115.700 -0.400 0.000 2.437 125 S HA 0.483 4.952 4.470 -0.002 0.000 0.305 125 S C -0.791 173.543 174.600 -0.443 0.000 1.109 125 S CA -0.337 57.655 58.200 -0.347 0.000 1.099 125 S CB 0.217 63.350 63.200 -0.110 0.000 1.004 125 S HN 0.346 nan 8.310 nan 0.000 0.475 126 Y N 4.976 125.163 120.300 -0.190 0.000 2.888 126 Y HA 0.275 4.824 4.550 -0.002 0.000 0.341 126 Y C 1.040 176.863 175.900 -0.129 0.000 1.241 126 Y CA -0.737 57.304 58.100 -0.099 0.000 1.440 126 Y CB 0.019 38.438 38.460 -0.070 0.000 1.517 126 Y HN 0.604 nan 8.280 nan 0.000 0.518 127 H N 1.064 120.182 119.070 0.079 0.000 2.732 127 H HA 0.079 4.634 4.556 -0.001 0.000 0.351 127 H C -0.437 175.001 175.328 0.183 0.000 1.090 127 H CA 0.042 56.150 56.048 0.100 0.000 1.431 127 H CB 1.046 30.841 29.762 0.056 0.000 1.447 127 H HN 0.472 nan 8.280 nan 0.000 0.582 128 D N 1.138 121.747 120.400 0.348 0.000 2.277 128 D HA 0.190 4.830 4.640 -0.002 0.000 0.250 128 D C -0.240 176.219 176.300 0.265 0.000 1.032 128 D CA -0.239 53.982 54.000 0.369 0.000 0.947 128 D CB 1.338 42.432 40.800 0.489 0.000 1.159 128 D HN 0.403 nan 8.370 nan 0.000 0.460 129 c N 1.341 120.053 118.600 0.187 0.000 2.329 129 c HA 0.636 5.205 4.570 -0.002 0.000 0.329 129 c C 0.175 174.332 174.090 0.112 0.000 1.275 129 c CA -0.644 55.763 56.329 0.130 0.000 1.726 129 c CB -0.113 42.470 42.510 0.121 0.000 2.291 129 c HN 0.547 nan 8.230 nan 0.000 0.514 130 c N 0.984 119.647 118.600 0.104 0.000 2.971 130 c HA 0.897 5.466 4.570 -0.002 0.000 0.310 130 c C 1.121 175.235 174.090 0.041 0.000 1.285 130 c CA 0.417 56.808 56.329 0.104 0.000 1.593 130 c CB 0.851 43.443 42.510 0.136 0.000 2.076 130 c HN 1.261 nan 8.230 nan 0.000 0.472 131 G N 1.270 110.094 108.800 0.039 0.000 2.157 131 G HA2 -0.171 3.788 3.960 -0.002 0.000 0.248 131 G HA3 -0.171 3.788 3.960 -0.002 0.000 0.248 131 G C -0.347 174.524 174.900 -0.050 0.000 0.979 131 G CA 0.370 45.471 45.100 0.002 0.000 0.650 131 G HN 0.751 nan 8.290 nan 0.000 0.529 132 K N 0.335 120.687 120.400 -0.080 0.000 2.443 132 K HA 0.615 4.934 4.320 -0.002 0.000 0.251 132 K C 0.592 177.203 176.600 0.018 0.000 0.972 132 K CA -0.264 55.950 56.287 -0.122 0.000 0.833 132 K CB 1.608 33.858 32.500 -0.416 0.000 1.317 132 K HN 0.234 nan 8.250 nan 0.000 0.441 133 T N -1.057 113.519 114.554 0.037 0.000 2.813 133 T HA 0.286 4.635 4.350 -0.002 0.000 0.297 133 T C 0.526 175.296 174.700 0.116 0.000 1.036 133 T CA -0.892 61.253 62.100 0.075 0.000 1.044 133 T CB 0.702 69.593 68.868 0.038 0.000 0.993 133 T HN 0.616 nan 8.240 nan 0.000 0.535 134 A N 0.561 123.417 122.820 0.061 0.000 2.583 134 A HA 0.094 4.413 4.320 -0.002 0.000 0.249 134 A C 1.881 179.259 177.584 -0.343 0.000 1.035 134 A CA -0.035 51.969 52.037 -0.055 0.000 0.777 134 A CB -1.035 18.032 19.000 0.112 0.000 0.942 134 A HN 1.179 nan 8.150 nan 0.000 0.516 135 c N 2.711 120.913 118.600 -0.664 0.000 2.413 135 c HA 0.134 4.703 4.570 -0.002 0.000 0.276 135 c C 2.322 175.914 174.090 -0.830 0.000 1.248 135 c CA 1.799 57.691 56.329 -0.727 0.000 1.742 135 c CB -1.595 40.401 42.510 -0.857 0.000 2.017 135 c HN 2.218 nan 8.230 nan 0.000 0.481 136 G N 0.185 107.955 108.800 -1.717 0.000 2.184 136 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.264 136 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.264 136 G C 0.134 174.701 174.900 -0.555 0.000 0.975 136 G CA 0.589 44.979 45.100 -1.183 0.000 0.642 136 G HN 0.712 nan 8.290 nan 0.000 0.536 137 R N -1.464 118.762 120.500 -0.458 0.000 2.532 137 R HA 0.625 4.964 4.340 -0.002 0.000 0.295 137 R C 0.903 177.255 176.300 0.088 0.000 0.968 137 R CA 0.032 56.066 56.100 -0.111 0.000 0.916 137 R CB 1.199 31.428 30.300 -0.120 0.000 1.124 137 R HN 0.652 nan 8.270 nan 0.000 0.463 138 c N 2.113 120.771 118.600 0.096 0.000 4.067 138 c HA -0.135 4.434 4.570 -0.002 0.000 0.305 138 c C 0.431 174.611 174.090 0.150 0.000 1.305 138 c CA 0.411 56.797 56.329 0.096 0.000 2.111 138 c CB -2.202 40.333 42.510 0.043 0.000 1.339 138 c HN 0.776 nan 8.230 nan 0.000 0.668 139 Q N 0.078 119.996 119.800 0.196 0.000 2.293 139 Q HA 0.445 4.784 4.340 -0.002 0.000 0.263 139 Q C 0.004 175.992 176.000 -0.020 0.000 1.002 139 Q CA 0.209 56.068 55.803 0.094 0.000 0.910 139 Q CB 0.499 29.307 28.738 0.117 0.000 1.185 139 Q HN 0.811 nan 8.270 nan 0.000 0.401 140 c N 3.675 122.218 118.600 -0.095 0.000 2.529 140 c HA 0.489 5.058 4.570 -0.002 0.000 0.329 140 c C 0.249 174.257 174.090 -0.136 0.000 1.194 140 c CA -0.788 55.486 56.329 -0.091 0.000 1.779 140 c CB 1.208 43.664 42.510 -0.090 0.000 2.322 140 c HN 0.939 nan 8.230 nan 0.000 0.500 141 N N 0.649 119.287 118.700 -0.104 0.000 2.664 141 N HA 0.204 4.944 4.740 -0.002 0.000 0.287 141 N C -0.894 174.560 175.510 -0.092 0.000 1.869 141 N CA 0.051 53.029 53.050 -0.120 0.000 0.832 141 N CB 0.537 38.962 38.487 -0.104 0.000 1.293 141 N HN 0.727 nan 8.380 nan 0.000 0.498 142 T N 0.400 114.896 114.554 -0.097 0.000 2.875 142 T HA 0.344 4.693 4.350 -0.002 0.000 0.284 142 T C 0.411 175.059 174.700 -0.087 0.000 0.995 142 T CA -0.363 61.699 62.100 -0.063 0.000 1.060 142 T CB 1.633 70.487 68.868 -0.023 0.000 0.967 142 T HN 0.113 nan 8.240 nan 0.000 0.476 143 Q N 1.001 120.771 119.800 -0.049 0.000 2.089 143 Q HA 0.159 4.498 4.340 -0.002 0.000 0.248 143 Q C -0.200 175.793 176.000 -0.011 0.000 0.828 143 Q CA -0.160 55.616 55.803 -0.045 0.000 1.102 143 Q CB 0.672 29.387 28.738 -0.037 0.000 1.221 143 Q HN 0.595 nan 8.270 nan 0.000 0.455 144 T N 1.489 116.047 114.554 0.007 0.000 2.784 144 T HA 0.117 4.466 4.350 -0.002 0.000 0.291 144 T C 0.743 175.472 174.700 0.049 0.000 0.942 144 T CA 0.179 62.302 62.100 0.039 0.000 1.161 144 T CB 0.236 69.145 68.868 0.068 0.000 0.885 144 T HN 0.367 nan 8.240 nan 0.000 0.534 145 R N 0.280 120.807 120.500 0.046 0.000 4.016 145 R HA -0.152 4.187 4.340 -0.002 0.000 0.385 145 R C 0.401 176.730 176.300 0.047 0.000 1.158 145 R CA 0.959 57.091 56.100 0.053 0.000 1.117 145 R CB -0.933 29.410 30.300 0.072 0.000 1.635 145 R HN 0.635 nan 8.270 nan 0.000 0.560 146 E N 1.591 121.808 120.200 0.029 0.000 2.384 146 E HA 0.049 4.398 4.350 -0.002 0.000 0.266 146 E C -0.284 176.330 176.600 0.024 0.000 1.012 146 E CA 0.468 56.882 56.400 0.022 0.000 0.901 146 E CB 0.530 30.223 29.700 -0.012 0.000 0.967 146 E HN 0.036 nan 8.360 nan 0.000 0.435 147 R N 3.464 123.979 120.500 0.025 0.000 2.837 147 R HA 0.509 4.848 4.340 -0.002 0.000 0.271 147 R C -2.290 173.927 176.300 -0.139 0.000 0.993 147 R CA -2.334 53.735 56.100 -0.052 0.000 0.931 147 R CB 0.780 31.050 30.300 -0.050 0.000 1.206 147 R HN 0.399 nan 8.270 nan 0.000 0.474 148 P HA 0.082 nan 4.420 nan 0.000 0.282 148 P C 0.785 177.574 177.300 -0.852 0.000 1.286 148 P CA -0.085 62.602 63.100 -0.689 0.000 0.777 148 P CB 0.347 31.621 31.700 -0.710 0.000 1.184 149 G N -0.701 107.578 108.800 -0.868 0.000 2.559 149 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.216 149 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.216 149 G C 0.904 175.770 174.900 -0.057 0.000 1.126 149 G CA 0.524 45.425 45.100 -0.331 0.000 0.778 149 G HN 0.629 nan 8.290 nan 0.000 0.543 150 Y N -0.136 120.146 120.300 -0.031 0.000 2.583 150 Y HA 0.341 4.891 4.550 -0.001 0.000 0.293 150 Y C 0.703 176.651 175.900 0.080 0.000 1.157 150 Y CA -0.486 57.621 58.100 0.012 0.000 1.315 150 Y CB -0.117 38.336 38.460 -0.012 0.000 1.021 150 Y HN 0.216 nan 8.280 nan 0.000 0.536 151 E N 0.291 120.485 120.200 -0.009 0.000 2.916 151 E HA 0.117 4.466 4.350 -0.002 0.000 0.217 151 E C -0.219 176.505 176.600 0.207 0.000 1.100 151 E CA -0.450 56.035 56.400 0.140 0.000 0.891 151 E CB -0.025 29.724 29.700 0.083 0.000 1.311 151 E HN 0.243 nan 8.360 nan 0.000 0.421 152 F N 0.598 120.610 119.950 0.104 0.000 2.134 152 F HA -0.102 4.423 4.527 -0.002 0.000 0.299 152 F C 1.163 177.043 175.800 0.134 0.000 1.097 152 F CA 1.166 59.196 58.000 0.051 0.000 1.264 152 F CB 0.084 39.053 39.000 -0.052 0.000 1.001 152 F HN 0.334 nan 8.300 nan 0.000 0.479 153 F N -0.268 119.824 119.950 0.238 0.000 2.802 153 F HA 0.039 4.565 4.527 -0.002 0.000 0.300 153 F C 1.575 177.367 175.800 -0.013 0.000 1.168 153 F CA 0.470 58.484 58.000 0.022 0.000 1.433 153 F CB -0.485 38.484 39.000 -0.052 0.000 1.115 153 F HN -0.084 nan 8.300 nan 0.000 0.582 154 L N -1.314 120.017 121.223 0.180 0.000 2.640 154 L HA 0.106 4.445 4.340 -0.002 0.000 0.230 154 L C 0.533 177.477 176.870 0.123 0.000 1.123 154 L CA 0.069 54.983 54.840 0.124 0.000 0.900 154 L CB -0.254 41.869 42.059 0.107 0.000 1.146 154 L HN 0.150 nan 8.230 nan 0.000 0.484 155 H N 1.379 120.446 119.070 -0.004 0.000 2.467 155 H HA 0.137 4.692 4.556 -0.001 0.000 0.326 155 H C -0.003 175.306 175.328 -0.032 0.000 1.094 155 H CA -0.351 55.656 56.048 -0.069 0.000 1.253 155 H CB 1.380 31.058 29.762 -0.139 0.000 1.439 155 H HN 0.147 nan 8.280 nan 0.000 0.479 156 N N 2.861 121.302 118.700 -0.431 0.000 2.200 156 N HA -0.026 4.713 4.740 -0.002 0.000 0.224 156 N C -0.737 174.423 175.510 -0.584 0.000 1.179 156 N CA -0.350 52.459 53.050 -0.402 0.000 0.877 156 N CB 0.397 38.731 38.487 -0.255 0.000 1.072 156 N HN 0.448 nan 8.380 nan 0.000 0.519 157 D N 0.414 120.227 120.400 -0.980 0.000 2.342 157 D HA 0.085 4.724 4.640 -0.002 0.000 0.221 157 D C 0.276 176.250 176.300 -0.544 0.000 1.101 157 D CA 0.101 53.727 54.000 -0.623 0.000 0.837 157 D CB 0.833 41.431 40.800 -0.337 0.000 0.938 157 D HN 0.329 nan 8.370 nan 0.000 0.508 158 V N -1.687 117.808 119.914 -0.697 0.000 2.864 158 V HA 0.498 4.617 4.120 -0.002 0.000 0.314 158 V C -0.022 175.646 176.094 -0.710 0.000 1.073 158 V CA -1.328 60.602 62.300 -0.617 0.000 0.956 158 V CB 2.037 33.444 31.823 -0.694 0.000 1.023 158 V HN -0.234 nan 8.190 nan 0.000 0.435 159 N N 1.960 120.335 118.700 -0.542 0.000 2.399 159 N HA 0.192 4.931 4.740 -0.002 0.000 0.259 159 N C 0.089 175.361 175.510 -0.397 0.000 1.160 159 N CA -0.195 52.606 53.050 -0.415 0.000 0.946 159 N CB 0.190 38.542 38.487 -0.224 0.000 1.156 159 N HN 0.882 nan 8.380 nan 0.000 0.489 160 W N 2.221 123.446 121.300 -0.125 0.000 2.961 160 W HA 0.038 4.697 4.660 -0.003 0.000 0.240 160 W C 1.460 178.010 176.519 0.051 0.000 1.305 160 W CA -0.391 56.919 57.345 -0.058 0.000 1.465 160 W CB 0.129 29.541 29.460 -0.080 0.000 1.135 160 W HN 0.573 nan 8.180 nan 0.000 0.688 161 c N 0.858 119.596 118.600 0.231 0.000 2.576 161 c HA -0.101 4.468 4.570 -0.002 0.000 0.267 161 c C 2.749 176.924 174.090 0.141 0.000 1.364 161 c CA 0.527 56.984 56.329 0.213 0.000 1.723 161 c CB -1.667 40.982 42.510 0.232 0.000 1.778 161 c HN 0.537 nan 8.230 nan 0.000 0.572 162 M N 0.744 120.389 119.600 0.074 0.000 2.255 162 M HA -0.146 4.333 4.480 -0.002 0.000 0.259 162 M C 1.613 177.962 176.300 0.082 0.000 1.071 162 M CA 2.544 57.864 55.300 0.033 0.000 1.074 162 M CB -0.442 32.127 32.600 -0.052 0.000 1.384 162 M HN 0.237 nan 8.290 nan 0.000 0.415 163 A N 0.288 123.189 122.820 0.134 0.000 2.470 163 A HA 0.321 4.640 4.320 -0.002 0.000 0.251 163 A C 0.255 177.910 177.584 0.119 0.000 1.245 163 A CA -0.598 51.518 52.037 0.131 0.000 0.932 163 A CB -0.247 18.854 19.000 0.169 0.000 1.037 163 A HN 0.556 nan 8.150 nan 0.000 0.522 164 N N 0.115 118.886 118.700 0.120 0.000 2.399 164 N HA 0.004 4.743 4.740 -0.002 0.000 0.250 164 N C 0.839 176.396 175.510 0.078 0.000 1.272 164 N CA 0.109 53.222 53.050 0.105 0.000 0.928 164 N CB 0.695 39.250 38.487 0.114 0.000 1.158 164 N HN 0.480 nan 8.380 nan 0.000 0.463 165 E N 0.475 120.714 120.200 0.065 0.000 2.097 165 E HA -0.178 4.171 4.350 -0.002 0.000 0.196 165 E C 0.103 176.730 176.600 0.046 0.000 1.000 165 E CA 1.123 57.553 56.400 0.049 0.000 0.804 165 E CB 0.210 29.933 29.700 0.040 0.000 0.740 165 E HN 0.404 nan 8.360 nan 0.000 0.454 166 N N -0.783 117.947 118.700 0.050 0.000 2.399 166 N HA 0.031 4.770 4.740 -0.002 0.000 0.284 166 N C -0.252 175.300 175.510 0.070 0.000 1.025 166 N CA 0.101 53.181 53.050 0.050 0.000 0.885 166 N CB 1.744 40.253 38.487 0.036 0.000 1.339 166 N HN 0.022 nan 8.380 nan 0.000 0.487 167 S N 1.088 116.831 115.700 0.073 0.000 2.593 167 S HA 0.015 4.484 4.470 -0.002 0.000 0.217 167 S C 0.506 175.177 174.600 0.120 0.000 0.966 167 S CA -0.097 58.158 58.200 0.092 0.000 0.914 167 S CB -0.329 62.912 63.200 0.069 0.000 0.776 167 S HN 0.501 nan 8.310 nan 0.000 0.523 168 T N 3.925 118.544 114.554 0.107 0.000 2.866 168 T HA 0.125 4.474 4.350 -0.002 0.000 0.293 168 T C -0.526 174.291 174.700 0.196 0.000 1.005 168 T CA 0.111 62.291 62.100 0.133 0.000 1.162 168 T CB -0.328 68.592 68.868 0.087 0.000 0.968 168 T HN 0.382 nan 8.240 nan 0.000 0.530 169 F N 3.794 123.803 119.950 0.097 0.000 2.420 169 F HA 0.372 4.899 4.527 -0.001 0.000 0.352 169 F C 0.838 176.760 175.800 0.203 0.000 1.108 169 F CA -0.731 57.346 58.000 0.128 0.000 1.162 169 F CB 0.865 39.916 39.000 0.085 0.000 1.118 169 F HN 0.722 nan 8.300 nan 0.000 0.510 170 H N 4.853 123.517 119.070 -0.676 0.000 2.348 170 H HA 0.304 4.859 4.556 -0.001 0.000 0.306 170 H C 0.000 174.885 175.328 -0.738 0.000 1.034 170 H CA 1.233 56.959 56.048 -0.537 0.000 1.395 170 H CB 0.412 30.023 29.762 -0.251 0.000 1.495 170 H HN 0.710 nan 8.280 nan 0.000 0.616 171 c N -1.574 116.518 118.600 -0.847 0.000 3.314 171 c HA 0.764 5.333 4.570 -0.002 0.000 0.344 171 c C -0.746 173.293 174.090 -0.085 0.000 1.461 171 c CA -0.605 55.428 56.329 -0.494 0.000 1.249 171 c CB 1.474 43.798 42.510 -0.310 0.000 1.632 171 c HN 0.426 nan 8.230 nan 0.000 0.452 172 T N 1.758 116.401 114.554 0.149 0.000 2.841 172 T HA 0.745 5.094 4.350 -0.002 0.000 0.283 172 T C 0.126 174.922 174.700 0.159 0.000 1.000 172 T CA -0.046 62.201 62.100 0.245 0.000 0.977 172 T CB 1.592 70.609 68.868 0.249 0.000 0.979 172 T HN 1.136 nan 8.240 nan 0.000 0.446 173 T N -0.578 114.095 114.554 0.197 0.000 2.936 173 T HA 0.662 5.011 4.350 -0.002 0.000 0.282 173 T C -0.134 174.698 174.700 0.220 0.000 1.003 173 T CA -0.869 61.332 62.100 0.167 0.000 1.005 173 T CB 1.243 70.188 68.868 0.129 0.000 1.097 173 T HN 0.306 nan 8.240 nan 0.000 0.532 174 S N 1.002 116.798 115.700 0.160 0.000 2.259 174 S HA 0.421 4.890 4.470 -0.002 0.000 0.181 174 S C -0.552 173.997 174.600 -0.085 0.000 1.589 174 S CA -0.696 57.534 58.200 0.050 0.000 1.234 174 S CB 0.394 63.786 63.200 0.320 0.000 1.119 174 S HN 0.657 nan 8.310 nan 0.000 0.458 175 V N 4.121 123.961 119.914 -0.124 0.000 2.385 175 V HA 0.261 4.380 4.120 -0.002 0.000 0.269 175 V C 0.389 176.409 176.094 -0.123 0.000 1.043 175 V CA -0.738 61.517 62.300 -0.075 0.000 0.906 175 V CB 1.098 32.928 31.823 0.012 0.000 0.995 175 V HN 0.662 nan 8.190 nan 0.000 0.467 176 L N 6.599 127.759 121.223 -0.105 0.000 2.477 176 L HA 0.150 4.489 4.340 -0.002 0.000 0.272 176 L C 0.808 177.673 176.870 -0.009 0.000 1.157 176 L CA 0.919 55.716 54.840 -0.071 0.000 0.889 176 L CB 1.294 43.311 42.059 -0.071 0.000 1.158 176 L HN 0.519 nan 8.230 nan 0.000 0.473 177 V N 5.512 125.438 119.914 0.019 0.000 2.521 177 V HA 0.409 4.528 4.120 -0.002 0.000 0.239 177 V C 1.073 177.212 176.094 0.076 0.000 1.053 177 V CA 1.004 63.325 62.300 0.035 0.000 1.073 177 V CB 0.266 32.097 31.823 0.014 0.000 0.746 177 V HN 1.003 nan 8.190 nan 0.000 0.476 178 G N -1.319 107.561 108.800 0.133 0.000 2.340 178 G HA2 0.444 4.403 3.960 -0.002 0.000 0.299 178 G HA3 0.444 4.403 3.960 -0.002 0.000 0.299 178 G C -1.512 173.490 174.900 0.171 0.000 1.291 178 G CA -0.809 44.384 45.100 0.156 0.000 0.841 178 G HN 0.084 nan 8.290 nan 0.000 0.500 179 L N 0.000 121.224 121.223 0.001 0.000 2.949 179 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 179 L CA 0.000 54.702 54.840 -0.230 0.000 0.813 179 L CB 0.000 41.887 42.059 -0.286 0.000 0.961 179 L HN 0.000 nan 8.230 nan 0.000 0.502