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 2oxo_1_A DATA FIRST_RESID 74 DATA SEQUENCE MTLHSWLDRY EKILASRGIK QKTLINYMSK IKAIRRGLPD APLEDITTKE DATA SEQUENCE IAAMLNGYID EGKAASAKLI RSTLSDAFRE AIAEGHITTN HVA 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 74 M HA 0.000 nan 4.480 nan 0.000 0.227 74 M C 0.000 176.233 176.300 -0.112 0.000 1.140 74 M CA 0.000 55.211 55.300 -0.149 0.000 0.988 74 M CB 0.000 32.353 32.600 -0.411 0.000 1.302 75 T N 1.131 115.650 114.554 -0.058 0.000 2.927 75 T HA 0.544 4.901 4.350 0.010 0.000 0.281 75 T C 0.879 175.581 174.700 0.004 0.000 0.998 75 T CA -0.741 61.333 62.100 -0.044 0.000 1.019 75 T CB 1.189 70.028 68.868 -0.048 0.000 1.061 75 T HN 0.779 nan 8.240 nan 0.000 0.518 76 L N 0.999 122.229 121.223 0.013 0.000 1.971 76 L HA -0.132 4.214 4.340 0.010 0.000 0.215 76 L C 2.628 179.631 176.870 0.221 0.000 1.072 76 L CA 2.022 56.922 54.840 0.100 0.000 0.758 76 L CB -1.200 40.948 42.059 0.149 0.000 0.889 76 L HN 0.885 nan 8.230 nan 0.000 0.433 77 H N -1.748 117.335 119.070 0.021 0.000 2.387 77 H HA -0.103 4.460 4.556 0.011 0.000 0.299 77 H C 2.223 177.552 175.328 0.002 0.000 1.090 77 H CA 0.917 56.974 56.048 0.014 0.000 1.332 77 H CB 0.033 29.802 29.762 0.011 0.000 1.386 77 H HN 0.401 nan 8.280 nan 0.000 0.516 78 S N 0.541 116.321 115.700 0.133 0.000 2.370 78 S HA -0.196 4.280 4.470 0.010 0.000 0.226 78 S C 1.734 176.369 174.600 0.058 0.000 1.033 78 S CA 0.954 59.194 58.200 0.067 0.000 1.011 78 S CB -0.361 62.866 63.200 0.045 0.000 0.852 78 S HN 0.579 nan 8.310 nan 0.000 0.457 79 W N 2.248 123.494 121.300 -0.090 0.000 2.381 79 W HA -0.043 4.622 4.660 0.009 0.000 0.301 79 W C 1.470 177.969 176.519 -0.032 0.000 1.205 79 W CA 0.750 58.020 57.345 -0.125 0.000 1.285 79 W CB -0.306 29.008 29.460 -0.244 0.000 1.133 79 W HN 0.260 nan 8.180 nan 0.000 0.521 80 L N 0.674 121.815 121.223 -0.135 0.000 2.042 80 L HA -0.286 4.061 4.340 0.010 0.000 0.210 80 L C 2.234 179.006 176.870 -0.164 0.000 1.076 80 L CA 1.754 56.518 54.840 -0.126 0.000 0.749 80 L CB -1.171 40.870 42.059 -0.030 0.000 0.893 80 L HN -0.131 nan 8.230 nan 0.000 0.432 81 D N 0.223 120.538 120.400 -0.141 0.000 2.106 81 D HA -0.198 4.448 4.640 0.010 0.000 0.191 81 D C 2.333 178.502 176.300 -0.220 0.000 0.997 81 D CA 1.412 55.331 54.000 -0.135 0.000 0.834 81 D CB -0.186 40.568 40.800 -0.077 0.000 0.956 81 D HN 0.249 nan 8.370 nan 0.000 0.448 82 R N -0.838 119.452 120.500 -0.350 0.000 2.115 82 R HA -0.138 4.208 4.340 0.010 0.000 0.230 82 R C 2.271 178.233 176.300 -0.563 0.000 1.111 82 R CA 0.738 56.550 56.100 -0.479 0.000 0.976 82 R CB -0.329 29.575 30.300 -0.659 0.000 0.870 82 R HN 0.268 nan 8.270 nan 0.000 0.445 83 Y N 1.872 121.664 120.300 -0.847 0.000 2.314 83 Y HA -0.105 4.450 4.550 0.009 0.000 0.293 83 Y C 1.589 177.316 175.900 -0.288 0.000 1.129 83 Y CA 1.254 58.994 58.100 -0.599 0.000 1.201 83 Y CB 0.011 38.128 38.460 -0.572 0.000 0.999 83 Y HN 0.036 nan 8.280 nan 0.000 0.541 84 E N -0.495 119.517 120.200 -0.313 0.000 2.160 84 E HA -0.202 4.154 4.350 0.010 0.000 0.195 84 E C 2.160 178.613 176.600 -0.244 0.000 0.991 84 E CA 1.722 57.955 56.400 -0.279 0.000 0.810 84 E CB 0.005 29.609 29.700 -0.161 0.000 0.742 84 E HN 0.224 nan 8.360 nan 0.000 0.466 85 K N 0.110 120.380 120.400 -0.217 0.000 2.155 85 K HA -0.010 4.316 4.320 0.010 0.000 0.203 85 K C 2.042 178.555 176.600 -0.146 0.000 1.052 85 K CA 0.669 56.863 56.287 -0.155 0.000 0.948 85 K CB -0.334 32.091 32.500 -0.125 0.000 0.728 85 K HN 0.237 nan 8.250 nan 0.000 0.448 86 I N 0.675 121.137 120.570 -0.181 0.000 2.226 86 I HA -0.221 3.956 4.170 0.010 0.000 0.245 86 I C 2.278 178.301 176.117 -0.155 0.000 1.100 86 I CA 1.376 62.601 61.300 -0.124 0.000 1.374 86 I CB -0.343 37.620 38.000 -0.061 0.000 1.057 86 I HN 0.118 nan 8.210 nan 0.000 0.413 87 L N 0.451 121.500 121.223 -0.289 0.000 2.046 87 L HA -0.210 4.137 4.340 0.010 0.000 0.208 87 L C 2.875 179.673 176.870 -0.119 0.000 1.077 87 L CA 1.361 56.066 54.840 -0.225 0.000 0.747 87 L CB -0.785 41.082 42.059 -0.320 0.000 0.896 87 L HN 0.259 nan 8.230 nan 0.000 0.432 88 A N -0.794 121.952 122.820 -0.123 0.000 1.978 88 A HA -0.196 4.131 4.320 0.010 0.000 0.220 88 A C 2.407 179.956 177.584 -0.059 0.000 1.170 88 A CA 2.168 54.156 52.037 -0.083 0.000 0.636 88 A CB -0.454 18.498 19.000 -0.081 0.000 0.810 88 A HN 0.396 nan 8.150 nan 0.000 0.448 89 S N -1.307 114.360 115.700 -0.055 0.000 2.528 89 S HA 0.048 4.524 4.470 0.010 0.000 0.219 89 S C 1.820 176.408 174.600 -0.021 0.000 0.985 89 S CA 0.142 58.322 58.200 -0.033 0.000 0.914 89 S CB -0.123 63.061 63.200 -0.027 0.000 0.776 89 S HN 0.574 nan 8.310 nan 0.000 0.526 90 R N 0.796 121.283 120.500 -0.022 0.000 2.115 90 R HA 0.008 4.354 4.340 0.010 0.000 0.230 90 R C 1.301 177.599 176.300 -0.003 0.000 1.111 90 R CA 0.788 56.886 56.100 -0.002 0.000 0.976 90 R CB -0.228 30.079 30.300 0.012 0.000 0.870 90 R HN 0.434 nan 8.270 nan 0.000 0.445 91 G N 1.098 109.888 108.800 -0.016 0.000 2.255 91 G HA2 -0.224 3.742 3.960 0.010 0.000 0.239 91 G HA3 -0.224 3.742 3.960 0.010 0.000 0.239 91 G C -0.123 174.762 174.900 -0.024 0.000 1.083 91 G CA -0.380 44.709 45.100 -0.019 0.000 0.826 91 G HN 0.164 nan 8.290 nan 0.000 0.493 92 I N 0.760 121.308 120.570 -0.037 0.000 2.396 92 I HA 0.234 4.410 4.170 0.010 0.000 0.292 92 I C 1.282 177.346 176.117 -0.088 0.000 0.999 92 I CA -0.858 60.404 61.300 -0.063 0.000 1.310 92 I CB 1.060 39.010 38.000 -0.084 0.000 1.404 92 I HN 0.041 nan 8.210 nan 0.000 0.496 93 K N 4.068 124.411 120.400 -0.095 0.000 2.561 93 K HA -0.087 4.239 4.320 0.010 0.000 0.280 93 K C 0.971 177.503 176.600 -0.114 0.000 0.975 93 K CA 0.065 56.297 56.287 -0.092 0.000 1.024 93 K CB 0.252 32.698 32.500 -0.091 0.000 0.883 93 K HN 0.683 nan 8.250 nan 0.000 0.496 94 Q N 1.185 120.933 119.800 -0.086 0.000 2.061 94 Q HA -0.262 4.084 4.340 0.010 0.000 0.204 94 Q C 2.328 178.267 176.000 -0.102 0.000 0.984 94 Q CA 2.164 57.916 55.803 -0.084 0.000 0.846 94 Q CB -0.239 28.463 28.738 -0.059 0.000 0.902 94 Q HN 0.583 nan 8.270 nan 0.000 0.421 95 K N -0.006 120.337 120.400 -0.097 0.000 2.063 95 K HA -0.150 4.177 4.320 0.010 0.000 0.208 95 K C 2.027 178.534 176.600 -0.154 0.000 1.048 95 K CA 1.747 57.975 56.287 -0.098 0.000 0.928 95 K CB 0.003 32.458 32.500 -0.074 0.000 0.713 95 K HN 0.125 nan 8.250 nan 0.000 0.442 96 T N 2.261 116.680 114.554 -0.224 0.000 2.708 96 T HA -0.153 4.203 4.350 0.010 0.000 0.266 96 T C 1.618 175.972 174.700 -0.577 0.000 1.037 96 T CA 1.133 62.976 62.100 -0.429 0.000 1.146 96 T CB -0.202 68.376 68.868 -0.484 0.000 0.865 96 T HN 0.182 nan 8.240 nan 0.000 0.435 97 L N 0.894 121.892 121.223 -0.374 0.000 2.042 97 L HA -0.072 4.274 4.340 0.010 0.000 0.210 97 L C 2.316 179.114 176.870 -0.120 0.000 1.076 97 L CA 1.751 56.447 54.840 -0.239 0.000 0.749 97 L CB -0.695 41.282 42.059 -0.137 0.000 0.893 97 L HN 0.342 nan 8.230 nan 0.000 0.432 98 I N 0.144 120.650 120.570 -0.107 0.000 2.163 98 I HA -0.362 3.814 4.170 0.010 0.000 0.243 98 I C 2.313 178.418 176.117 -0.020 0.000 1.085 98 I CA 1.551 62.819 61.300 -0.053 0.000 1.347 98 I CB -0.534 37.436 38.000 -0.050 0.000 1.044 98 I HN 0.383 nan 8.210 nan 0.000 0.408 99 N N 0.539 119.215 118.700 -0.040 0.000 2.069 99 N HA -0.235 4.511 4.740 0.010 0.000 0.191 99 N C 1.921 177.532 175.510 0.168 0.000 1.031 99 N CA 1.777 54.847 53.050 0.033 0.000 0.852 99 N CB -0.272 38.221 38.487 0.010 0.000 1.018 99 N HN 0.232 nan 8.380 nan 0.000 0.423 100 Y N 0.542 120.831 120.300 -0.019 0.000 2.128 100 Y HA -0.119 4.435 4.550 0.007 0.000 0.284 100 Y C 2.382 178.271 175.900 -0.018 0.000 1.154 100 Y CA 0.876 58.968 58.100 -0.013 0.000 1.149 100 Y CB -0.768 37.673 38.460 -0.033 0.000 0.976 100 Y HN 0.111 nan 8.280 nan 0.000 0.505 101 M N -0.787 118.885 119.600 0.120 0.000 2.117 101 M HA -0.172 4.315 4.480 0.010 0.000 0.262 101 M C 2.490 178.812 176.300 0.038 0.000 1.065 101 M CA 1.711 57.038 55.300 0.045 0.000 1.114 101 M CB -1.519 31.084 32.600 0.004 0.000 1.361 101 M HN 0.286 nan 8.290 nan 0.000 0.408 102 S N 0.353 116.078 115.700 0.042 0.000 2.368 102 S HA -0.146 4.331 4.470 0.010 0.000 0.225 102 S C 1.938 176.557 174.600 0.031 0.000 1.030 102 S CA 1.210 59.429 58.200 0.032 0.000 0.999 102 S CB 0.045 63.264 63.200 0.031 0.000 0.844 102 S HN 0.239 nan 8.310 nan 0.000 0.459 103 K N 1.185 121.611 120.400 0.042 0.000 2.155 103 K HA 0.203 4.529 4.320 0.010 0.000 0.203 103 K C 1.939 178.551 176.600 0.019 0.000 1.052 103 K CA 0.869 57.163 56.287 0.012 0.000 0.948 103 K CB -0.846 31.660 32.500 0.010 0.000 0.728 103 K HN 0.513 nan 8.250 nan 0.000 0.448 104 I N 0.898 121.495 120.570 0.046 0.000 2.286 104 I HA -0.289 3.887 4.170 0.010 0.000 0.248 104 I C 2.446 178.562 176.117 -0.002 0.000 1.115 104 I CA 1.203 62.528 61.300 0.043 0.000 1.392 104 I CB -0.165 37.875 38.000 0.067 0.000 1.065 104 I HN 0.148 nan 8.210 nan 0.000 0.418 105 K N 1.312 121.711 120.400 -0.002 0.000 2.057 105 K HA -0.180 4.146 4.320 0.010 0.000 0.207 105 K C 2.198 178.798 176.600 0.001 0.000 1.049 105 K CA 1.448 57.726 56.287 -0.015 0.000 0.931 105 K CB -0.126 32.374 32.500 -0.001 0.000 0.714 105 K HN 0.285 nan 8.250 nan 0.000 0.440 106 A N 1.183 124.019 122.820 0.026 0.000 1.902 106 A HA -0.145 4.181 4.320 0.010 0.000 0.217 106 A C 2.078 179.700 177.584 0.063 0.000 1.181 106 A CA 1.572 53.649 52.037 0.067 0.000 0.623 106 A CB -0.591 18.428 19.000 0.031 0.000 0.818 106 A HN 0.359 nan 8.150 nan 0.000 0.443 107 I N -0.945 119.640 120.570 0.025 0.000 2.179 107 I HA -0.280 3.896 4.170 0.010 0.000 0.242 107 I C 2.786 178.909 176.117 0.009 0.000 1.088 107 I CA 1.403 62.724 61.300 0.036 0.000 1.357 107 I CB -0.374 37.648 38.000 0.035 0.000 1.051 107 I HN 0.292 nan 8.210 nan 0.000 0.409 108 R N -0.016 120.421 120.500 -0.105 0.000 2.083 108 R HA -0.186 4.161 4.340 0.010 0.000 0.237 108 R C 2.628 178.867 176.300 -0.102 0.000 1.137 108 R CA 1.540 57.434 56.100 -0.343 0.000 0.951 108 R CB -0.482 29.579 30.300 -0.399 0.000 0.851 108 R HN 0.162 nan 8.270 nan 0.000 0.434 109 R N -0.149 120.343 120.500 -0.012 0.000 2.096 109 R HA -0.049 4.297 4.340 0.010 0.000 0.235 109 R C 2.223 178.578 176.300 0.090 0.000 1.127 109 R CA 1.360 57.492 56.100 0.053 0.000 0.968 109 R CB -0.940 29.394 30.300 0.056 0.000 0.861 109 R HN 0.629 nan 8.270 nan 0.000 0.440 110 G N -1.228 107.635 108.800 0.106 0.000 2.539 110 G HA2 0.225 4.192 3.960 0.010 0.000 0.215 110 G HA3 0.225 4.192 3.960 0.010 0.000 0.215 110 G C 0.437 175.410 174.900 0.121 0.000 1.141 110 G CA 0.096 45.270 45.100 0.122 0.000 0.806 110 G HN 0.373 nan 8.290 nan 0.000 0.533 111 L N 0.944 122.259 121.223 0.154 0.000 2.354 111 L HA 0.431 4.777 4.340 0.010 0.000 0.264 111 L C -2.242 174.769 176.870 0.235 0.000 1.008 111 L CA -2.332 52.608 54.840 0.166 0.000 0.819 111 L CB 2.983 45.142 42.059 0.167 0.000 1.339 111 L HN -0.122 nan 8.230 nan 0.000 0.420 112 P HA 0.027 nan 4.420 nan 0.000 0.274 112 P C -0.961 176.201 177.300 -0.230 0.000 1.246 112 P CA -0.299 62.791 63.100 -0.017 0.000 0.795 112 P CB 0.850 32.537 31.700 -0.022 0.000 1.006 113 D N 0.206 120.270 120.400 -0.560 0.000 2.801 113 D HA 0.337 4.983 4.640 0.010 0.000 0.232 113 D C -0.283 175.878 176.300 -0.232 0.000 1.128 113 D CA -0.139 53.472 54.000 -0.649 0.000 1.003 113 D CB -1.052 39.357 40.800 -0.651 0.000 1.110 113 D HN 0.332 nan 8.370 nan 0.000 0.477 114 A N 2.017 124.763 122.820 -0.124 0.000 2.311 114 A HA 0.680 5.006 4.320 0.010 0.000 0.334 114 A C -2.474 175.085 177.584 -0.041 0.000 1.139 114 A CA -1.704 50.297 52.037 -0.060 0.000 0.830 114 A CB 0.832 19.816 19.000 -0.027 0.000 1.234 114 A HN 0.194 nan 8.150 nan 0.000 0.483 115 P HA -0.035 nan 4.420 nan 0.000 0.261 115 P C 0.836 178.114 177.300 -0.037 0.000 1.173 115 P CA -0.067 63.011 63.100 -0.036 0.000 0.760 115 P CB 0.277 31.968 31.700 -0.016 0.000 0.783 116 L N 3.990 125.159 121.223 -0.090 0.000 2.034 116 L HA -0.230 4.117 4.340 0.010 0.000 0.217 116 L C 1.970 178.826 176.870 -0.024 0.000 1.077 116 L CA 1.997 56.758 54.840 -0.130 0.000 0.769 116 L CB -1.444 40.425 42.059 -0.316 0.000 0.890 116 L HN 0.517 nan 8.230 nan 0.000 0.435 117 E N -1.006 119.213 120.200 0.032 0.000 2.338 117 E HA -0.186 4.171 4.350 0.010 0.000 0.197 117 E C 1.252 177.936 176.600 0.139 0.000 1.007 117 E CA 0.810 57.302 56.400 0.154 0.000 0.849 117 E CB 0.010 29.790 29.700 0.134 0.000 0.774 117 E HN 0.512 nan 8.360 nan 0.000 0.506 118 D N 0.050 120.490 120.400 0.067 0.000 2.347 118 D HA -0.016 4.631 4.640 0.010 0.000 0.213 118 D C 0.334 176.670 176.300 0.059 0.000 0.985 118 D CA 0.268 54.303 54.000 0.057 0.000 0.879 118 D CB 0.248 41.065 40.800 0.029 0.000 0.919 118 D HN 0.072 nan 8.370 nan 0.000 0.526 119 I N 2.423 123.028 120.570 0.058 0.000 2.587 119 I HA 0.000 4.177 4.170 0.010 0.000 0.284 119 I C 1.135 177.287 176.117 0.058 0.000 1.134 119 I CA 0.251 61.586 61.300 0.059 0.000 1.410 119 I CB -0.231 37.840 38.000 0.118 0.000 1.392 119 I HN -0.105 nan 8.210 nan 0.000 0.545 120 T N 1.328 115.912 114.554 0.050 0.000 2.943 120 T HA 0.263 4.620 4.350 0.010 0.000 0.284 120 T C 1.356 176.068 174.700 0.020 0.000 1.015 120 T CA -0.556 61.575 62.100 0.051 0.000 1.042 120 T CB 1.500 70.390 68.868 0.037 0.000 1.055 120 T HN 0.613 nan 8.240 nan 0.000 0.500 121 T N 1.505 116.066 114.554 0.012 0.000 2.653 121 T HA -0.224 4.132 4.350 0.010 0.000 0.267 121 T C 2.500 177.197 174.700 -0.004 0.000 1.037 121 T CA 2.812 64.905 62.100 -0.012 0.000 1.159 121 T CB -1.006 67.852 68.868 -0.016 0.000 0.859 121 T HN 0.905 nan 8.240 nan 0.000 0.449 122 K N 1.341 121.744 120.400 0.005 0.000 2.057 122 K HA -0.099 4.227 4.320 0.010 0.000 0.206 122 K C 2.039 178.648 176.600 0.015 0.000 1.050 122 K CA 1.904 58.196 56.287 0.008 0.000 0.935 122 K CB -0.923 31.582 32.500 0.009 0.000 0.715 122 K HN 0.675 nan 8.250 nan 0.000 0.439 123 E N -0.087 120.125 120.200 0.020 0.000 2.072 123 E HA -0.040 4.316 4.350 0.010 0.000 0.191 123 E C 2.106 178.727 176.600 0.034 0.000 0.985 123 E CA 1.175 57.593 56.400 0.030 0.000 0.801 123 E CB -0.283 29.439 29.700 0.037 0.000 0.750 123 E HN 0.564 nan 8.360 nan 0.000 0.452 124 I N 1.175 121.756 120.570 0.020 0.000 2.179 124 I HA -0.296 3.880 4.170 0.010 0.000 0.242 124 I C 2.531 178.663 176.117 0.025 0.000 1.088 124 I CA 1.109 62.417 61.300 0.014 0.000 1.357 124 I CB -0.298 37.683 38.000 -0.032 0.000 1.051 124 I HN 0.097 nan 8.210 nan 0.000 0.409 125 A N 0.615 123.444 122.820 0.016 0.000 1.902 125 A HA -0.178 4.148 4.320 0.010 0.000 0.217 125 A C 2.535 180.140 177.584 0.036 0.000 1.181 125 A CA 1.902 53.952 52.037 0.022 0.000 0.623 125 A CB -0.911 18.095 19.000 0.011 0.000 0.818 125 A HN 0.440 nan 8.150 nan 0.000 0.443 126 A N -0.417 122.424 122.820 0.034 0.000 1.877 126 A HA -0.165 4.161 4.320 0.010 0.000 0.216 126 A C 2.304 179.922 177.584 0.056 0.000 1.186 126 A CA 2.036 54.094 52.037 0.036 0.000 0.620 126 A CB -0.594 18.423 19.000 0.028 0.000 0.822 126 A HN 0.680 nan 8.150 nan 0.000 0.443 127 M N -0.365 119.283 119.600 0.079 0.000 2.065 127 M HA -0.147 4.339 4.480 0.010 0.000 0.259 127 M C 1.942 178.380 176.300 0.230 0.000 1.069 127 M CA 1.934 57.317 55.300 0.138 0.000 1.110 127 M CB -0.349 32.339 32.600 0.147 0.000 1.328 127 M HN 0.398 nan 8.290 nan 0.000 0.405 128 L N 0.477 121.803 121.223 0.172 0.000 2.046 128 L HA -0.251 4.096 4.340 0.010 0.000 0.208 128 L C 2.202 179.189 176.870 0.196 0.000 1.077 128 L CA 1.181 56.134 54.840 0.188 0.000 0.747 128 L CB -1.229 40.877 42.059 0.078 0.000 0.896 128 L HN 0.387 nan 8.230 nan 0.000 0.432 129 N N 0.606 119.372 118.700 0.110 0.000 2.205 129 N HA -0.143 4.603 4.740 0.010 0.000 0.186 129 N C 1.869 177.408 175.510 0.048 0.000 1.015 129 N CA 1.448 54.540 53.050 0.069 0.000 0.862 129 N CB -0.664 37.846 38.487 0.038 0.000 0.986 129 N HN 0.378 nan 8.380 nan 0.000 0.429 130 G N -0.397 108.413 108.800 0.017 0.000 2.469 130 G HA2 -0.264 3.702 3.960 0.010 0.000 0.220 130 G HA3 -0.264 3.702 3.960 0.010 0.000 0.220 130 G C 1.260 176.058 174.900 -0.171 0.000 1.136 130 G CA 0.708 45.744 45.100 -0.107 0.000 0.759 130 G HN 0.346 nan 8.290 nan 0.000 0.562 131 Y N 0.269 120.576 120.300 0.011 0.000 2.153 131 Y HA 0.109 4.663 4.550 0.006 0.000 0.289 131 Y C 2.780 178.686 175.900 0.010 0.000 1.127 131 Y CA 0.696 58.803 58.100 0.012 0.000 1.131 131 Y CB -0.257 38.212 38.460 0.014 0.000 0.995 131 Y HN 0.085 nan 8.280 nan 0.000 0.505 132 I N 0.113 120.785 120.570 0.170 0.000 2.208 132 I HA -0.337 3.840 4.170 0.010 0.000 0.245 132 I C 1.722 177.872 176.117 0.055 0.000 1.097 132 I CA 1.569 62.925 61.300 0.094 0.000 1.363 132 I CB -0.359 37.684 38.000 0.071 0.000 1.051 132 I HN 0.205 nan 8.210 nan 0.000 0.413 133 D N 0.538 120.958 120.400 0.035 0.000 2.178 133 D HA -0.162 4.485 4.640 0.010 0.000 0.201 133 D C 1.968 178.273 176.300 0.008 0.000 0.980 133 D CA 1.121 55.128 54.000 0.013 0.000 0.842 133 D CB -0.139 40.659 40.800 -0.004 0.000 0.948 133 D HN 0.429 nan 8.370 nan 0.000 0.472 134 E N -0.838 119.366 120.200 0.006 0.000 2.478 134 E HA 0.168 4.524 4.350 0.010 0.000 0.194 134 E C 0.985 177.600 176.600 0.024 0.000 1.045 134 E CA 0.324 56.726 56.400 0.003 0.000 0.868 134 E CB 0.496 30.187 29.700 -0.016 0.000 0.885 134 E HN 0.273 nan 8.360 nan 0.000 0.505 135 G N 2.210 111.033 108.800 0.038 0.000 2.141 135 G HA2 -0.279 3.687 3.960 0.010 0.000 0.231 135 G HA3 -0.279 3.687 3.960 0.010 0.000 0.231 135 G C 0.231 175.167 174.900 0.059 0.000 0.984 135 G CA -0.129 44.996 45.100 0.042 0.000 0.660 135 G HN 0.126 nan 8.290 nan 0.000 0.525 136 K N 0.877 121.333 120.400 0.093 0.000 2.307 136 K HA 0.564 4.890 4.320 0.010 0.000 0.240 136 K C 1.740 178.405 176.600 0.107 0.000 1.214 136 K CA 0.200 56.563 56.287 0.126 0.000 1.149 136 K CB 0.416 33.052 32.500 0.226 0.000 1.668 136 K HN 0.380 nan 8.250 nan 0.000 0.314 137 A N 1.501 124.359 122.820 0.064 0.000 1.854 137 A HA -0.105 4.221 4.320 0.010 0.000 0.214 137 A C 2.283 179.882 177.584 0.025 0.000 1.192 137 A CA 1.597 53.660 52.037 0.043 0.000 0.611 137 A CB -0.383 18.637 19.000 0.033 0.000 0.832 137 A HN 0.583 nan 8.150 nan 0.000 0.442 138 A N -0.072 122.762 122.820 0.023 0.000 1.917 138 A HA -0.156 4.170 4.320 0.010 0.000 0.219 138 A C 2.446 180.023 177.584 -0.011 0.000 1.182 138 A CA 2.449 54.493 52.037 0.012 0.000 0.633 138 A CB -0.977 18.035 19.000 0.019 0.000 0.819 138 A HN 0.497 nan 8.150 nan 0.000 0.448 139 S N -0.006 115.682 115.700 -0.021 0.000 2.355 139 S HA -0.003 4.473 4.470 0.010 0.000 0.222 139 S C 2.346 176.820 174.600 -0.210 0.000 1.031 139 S CA 1.181 59.312 58.200 -0.115 0.000 0.993 139 S CB -0.640 62.490 63.200 -0.117 0.000 0.859 139 S HN 0.851 nan 8.310 nan 0.000 0.453 140 A N 1.927 124.665 122.820 -0.136 0.000 1.940 140 A HA -0.181 4.145 4.320 0.010 0.000 0.219 140 A C 2.055 179.593 177.584 -0.078 0.000 1.176 140 A CA 1.920 53.891 52.037 -0.110 0.000 0.631 140 A CB -0.570 18.446 19.000 0.026 0.000 0.814 140 A HN 0.486 nan 8.150 nan 0.000 0.446 141 K N -0.546 119.827 120.400 -0.045 0.000 2.026 141 K HA -0.108 4.218 4.320 0.010 0.000 0.208 141 K C 2.138 178.714 176.600 -0.040 0.000 1.048 141 K CA 1.746 58.016 56.287 -0.028 0.000 0.929 141 K CB -0.562 31.933 32.500 -0.009 0.000 0.713 141 K HN 0.370 nan 8.250 nan 0.000 0.439 142 L N 0.812 122.007 121.223 -0.048 0.000 2.109 142 L HA 0.025 4.371 4.340 0.010 0.000 0.207 142 L C 2.414 179.238 176.870 -0.076 0.000 1.086 142 L CA 1.542 56.356 54.840 -0.043 0.000 0.760 142 L CB -1.145 40.908 42.059 -0.010 0.000 0.910 142 L HN 0.239 nan 8.230 nan 0.000 0.437 143 I N -0.838 119.659 120.570 -0.122 0.000 2.163 143 I HA -0.294 3.882 4.170 0.010 0.000 0.243 143 I C 2.858 178.929 176.117 -0.076 0.000 1.085 143 I CA 1.981 63.204 61.300 -0.128 0.000 1.347 143 I CB -0.331 37.523 38.000 -0.244 0.000 1.044 143 I HN 0.514 nan 8.210 nan 0.000 0.408 144 R N 0.486 120.944 120.500 -0.070 0.000 2.083 144 R HA -0.195 4.151 4.340 0.010 0.000 0.237 144 R C 2.472 178.748 176.300 -0.040 0.000 1.137 144 R CA 2.074 58.147 56.100 -0.045 0.000 0.951 144 R CB -0.265 30.013 30.300 -0.037 0.000 0.851 144 R HN 0.153 nan 8.270 nan 0.000 0.434 145 S N -0.683 114.989 115.700 -0.046 0.000 2.383 145 S HA -0.091 4.385 4.470 0.010 0.000 0.227 145 S C 1.695 176.257 174.600 -0.063 0.000 1.026 145 S CA 1.705 59.877 58.200 -0.047 0.000 0.981 145 S CB -0.140 63.029 63.200 -0.051 0.000 0.818 145 S HN 0.520 nan 8.310 nan 0.000 0.472 146 T N 2.614 117.118 114.554 -0.084 0.000 2.777 146 T HA 0.018 4.374 4.350 0.010 0.000 0.266 146 T C 1.729 176.402 174.700 -0.044 0.000 1.040 146 T CA 0.844 62.900 62.100 -0.073 0.000 1.141 146 T CB -0.354 68.475 68.868 -0.064 0.000 0.868 146 T HN 0.244 nan 8.240 nan 0.000 0.444 147 L N 0.755 121.970 121.223 -0.014 0.000 2.046 147 L HA -0.130 4.216 4.340 0.010 0.000 0.208 147 L C 2.739 179.673 176.870 0.108 0.000 1.077 147 L CA 1.473 56.343 54.840 0.050 0.000 0.747 147 L CB -0.686 41.414 42.059 0.068 0.000 0.896 147 L HN 0.304 nan 8.230 nan 0.000 0.432 148 S N -0.149 115.573 115.700 0.037 0.000 2.359 148 S HA -0.301 4.175 4.470 0.010 0.000 0.222 148 S C 1.658 176.298 174.600 0.067 0.000 1.038 148 S CA 2.177 60.403 58.200 0.044 0.000 1.051 148 S CB -0.275 62.926 63.200 0.002 0.000 0.944 148 S HN 0.595 nan 8.310 nan 0.000 0.433 149 D N 0.456 120.867 120.400 0.018 0.000 2.123 149 D HA -0.033 4.613 4.640 0.010 0.000 0.196 149 D C 2.073 178.337 176.300 -0.061 0.000 0.992 149 D CA 1.453 55.472 54.000 0.032 0.000 0.833 149 D CB -0.497 40.348 40.800 0.074 0.000 0.954 149 D HN 0.430 nan 8.370 nan 0.000 0.455 150 A N -0.467 122.110 122.820 -0.404 0.000 1.892 150 A HA -0.188 4.138 4.320 0.010 0.000 0.218 150 A C 2.195 179.753 177.584 -0.043 0.000 1.188 150 A CA 1.399 53.053 52.037 -0.639 0.000 0.631 150 A CB -1.297 17.244 19.000 -0.764 0.000 0.822 150 A HN 0.352 nan 8.150 nan 0.000 0.447 151 F N -0.264 119.627 119.950 -0.099 0.000 2.126 151 F HA -0.156 4.377 4.527 0.011 0.000 0.299 151 F C 2.599 178.359 175.800 -0.066 0.000 1.096 151 F CA 1.921 59.863 58.000 -0.096 0.000 1.255 151 F CB -0.246 38.714 39.000 -0.066 0.000 0.997 151 F HN 0.123 nan 8.300 nan 0.000 0.479 152 R N -0.009 120.574 120.500 0.139 0.000 2.091 152 R HA -0.156 4.191 4.340 0.010 0.000 0.238 152 R C 2.122 178.477 176.300 0.093 0.000 1.136 152 R CA 1.463 57.622 56.100 0.098 0.000 0.959 152 R CB -0.368 29.989 30.300 0.095 0.000 0.856 152 R HN 0.249 nan 8.270 nan 0.000 0.437 153 E N 0.398 120.697 120.200 0.166 0.000 2.106 153 E HA -0.137 4.220 4.350 0.010 0.000 0.192 153 E C 1.995 178.703 176.600 0.181 0.000 0.984 153 E CA 1.243 57.824 56.400 0.302 0.000 0.806 153 E CB -0.169 29.869 29.700 0.563 0.000 0.750 153 E HN 0.344 nan 8.360 nan 0.000 0.458 154 A N 1.271 123.967 122.820 -0.206 0.000 1.933 154 A HA -0.138 4.188 4.320 0.010 0.000 0.218 154 A C 2.310 179.658 177.584 -0.393 0.000 1.175 154 A CA 0.946 52.458 52.037 -0.876 0.000 0.628 154 A CB -0.619 17.538 19.000 -1.405 0.000 0.814 154 A HN 0.154 nan 8.150 nan 0.000 0.444 155 I N -0.133 120.324 120.570 -0.189 0.000 2.127 155 I HA -0.309 3.867 4.170 0.010 0.000 0.241 155 I C 2.981 179.041 176.117 -0.095 0.000 1.075 155 I CA 1.196 62.437 61.300 -0.098 0.000 1.334 155 I CB -0.438 37.555 38.000 -0.012 0.000 1.040 155 I HN 0.344 nan 8.210 nan 0.000 0.405 156 A N 0.013 122.809 122.820 -0.040 0.000 1.978 156 A HA -0.203 4.123 4.320 0.010 0.000 0.220 156 A C 2.115 179.669 177.584 -0.050 0.000 1.170 156 A CA 1.636 53.666 52.037 -0.011 0.000 0.636 156 A CB -0.385 18.648 19.000 0.055 0.000 0.810 156 A HN 0.364 nan 8.150 nan 0.000 0.448 157 E N -1.446 118.691 120.200 -0.105 0.000 2.489 157 E HA 0.189 4.546 4.350 0.010 0.000 0.193 157 E C 1.157 177.446 176.600 -0.520 0.000 1.057 157 E CA 0.654 56.931 56.400 -0.206 0.000 0.866 157 E CB -0.089 29.592 29.700 -0.032 0.000 0.916 157 E HN 0.798 nan 8.360 nan 0.000 0.500 158 G N 1.437 109.988 108.800 -0.415 0.000 2.132 158 G HA2 -0.256 3.711 3.960 0.010 0.000 0.234 158 G HA3 -0.256 3.711 3.960 0.010 0.000 0.234 158 G C 0.663 175.333 174.900 -0.383 0.000 0.989 158 G CA 0.357 45.243 45.100 -0.357 0.000 0.676 158 G HN 0.369 nan 8.290 nan 0.000 0.522 159 H N -0.461 118.470 119.070 -0.233 0.000 2.562 159 H HA 0.336 4.898 4.556 0.010 0.000 0.267 159 H C 1.595 176.807 175.328 -0.194 0.000 0.959 159 H CA 1.348 57.247 56.048 -0.247 0.000 1.204 159 H CB 0.627 30.139 29.762 -0.417 0.000 1.430 159 H HN 0.767 nan 8.280 nan 0.000 0.545 160 I N -2.536 117.990 120.570 -0.074 0.000 3.279 160 I HA 0.319 4.496 4.170 0.010 0.000 0.315 160 I C 0.790 176.910 176.117 0.004 0.000 1.225 160 I CA -0.823 60.478 61.300 0.002 0.000 0.947 160 I CB 2.359 40.409 38.000 0.083 0.000 1.293 160 I HN -0.209 nan 8.210 nan 0.000 0.468 161 T N -2.599 111.983 114.554 0.046 0.000 2.975 161 T HA 0.268 4.624 4.350 0.010 0.000 0.261 161 T C 0.570 175.286 174.700 0.026 0.000 0.984 161 T CA 0.640 62.750 62.100 0.016 0.000 0.911 161 T CB -0.103 68.766 68.868 0.002 0.000 1.127 161 T HN 0.993 nan 8.240 nan 0.000 0.514 162 T N -0.018 114.574 114.554 0.063 0.000 2.864 162 T HA 0.584 4.940 4.350 0.010 0.000 0.299 162 T C -1.636 173.148 174.700 0.140 0.000 1.166 162 T CA -0.893 61.227 62.100 0.034 0.000 1.007 162 T CB 1.945 70.767 68.868 -0.076 0.000 1.219 162 T HN 0.006 nan 8.240 nan 0.000 0.506 163 N N -0.074 118.671 118.700 0.074 0.000 2.469 163 N HA 0.293 5.039 4.740 0.010 0.000 0.253 163 N C 0.854 176.340 175.510 -0.040 0.000 0.970 163 N CA -0.516 52.603 53.050 0.115 0.000 0.940 163 N CB 0.409 38.938 38.487 0.070 0.000 1.128 163 N HN 0.761 nan 8.380 nan 0.000 0.503 164 H N 1.767 120.612 119.070 -0.376 0.000 2.462 164 H HA -0.021 4.541 4.556 0.010 0.000 0.292 164 H C 1.291 176.407 175.328 -0.352 0.000 1.049 164 H CA 0.759 56.576 56.048 -0.385 0.000 1.334 164 H CB 0.747 30.197 29.762 -0.519 0.000 1.404 164 H HN 0.297 nan 8.280 nan 0.000 0.544 165 V N 1.360 121.105 119.914 -0.282 0.000 2.594 165 V HA -0.134 3.992 4.120 0.010 0.000 0.253 165 V C 1.764 177.794 176.094 -0.105 0.000 1.069 165 V CA 0.960 63.145 62.300 -0.192 0.000 1.082 165 V CB -0.707 31.015 31.823 -0.169 0.000 0.680 165 V HN 0.370 nan 8.190 nan 0.000 0.469 166 A N 0.000 122.765 122.820 -0.092 0.000 2.254 166 A HA 0.000 4.326 4.320 0.010 0.000 0.244 166 A CA 0.000 51.996 52.037 -0.069 0.000 0.836 166 A CB 0.000 18.967 19.000 -0.054 0.000 0.831 166 A HN 0.000 nan 8.150 nan 0.000 0.486