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 2go5_1_4 DATA FIRST_RESID 69 DATA SEQUENCE QYQILKYPLT TESAMKKIED NNTLVFIVDL KADKKKIKAA VKKMYDIQAK DATA SEQUENCE KVNTLIRPDG KKKAYVKLTP DYDALDVANK I 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 69 Q HA 0.000 nan 4.340 nan 0.000 0.214 69 Q C 0.000 176.109 176.000 0.181 0.000 1.003 69 Q CA 0.000 55.854 55.803 0.084 0.000 1.022 69 Q CB 0.000 28.790 28.738 0.087 0.000 1.108 70 Y N 0.340 120.636 120.300 -0.007 0.000 2.301 70 Y HA 0.767 5.317 4.550 0.000 0.000 0.325 70 Y C -0.207 175.687 175.900 -0.010 0.000 1.203 70 Y CA -1.288 56.808 58.100 -0.006 0.000 1.255 70 Y CB 0.729 39.188 38.460 -0.003 0.000 1.232 70 Y HN 0.902 nan 8.280 nan 0.000 0.501 71 Q N 1.936 121.712 119.800 -0.040 0.000 2.214 71 Q HA 0.417 4.757 4.340 0.000 0.000 0.251 71 Q C 0.443 176.261 176.000 -0.303 0.000 0.936 71 Q CA -0.533 55.181 55.803 -0.147 0.000 0.894 71 Q CB 0.966 29.663 28.738 -0.069 0.000 1.252 71 Q HN 0.732 nan 8.270 nan 0.000 0.448 72 I N 1.525 121.923 120.570 -0.287 0.000 2.162 72 I HA -0.089 4.081 4.170 0.000 0.000 0.238 72 I C 0.744 176.742 176.117 -0.199 0.000 1.076 72 I CA 1.033 62.160 61.300 -0.289 0.000 1.353 72 I CB -0.759 37.104 38.000 -0.227 0.000 1.063 72 I HN 0.557 nan 8.210 nan 0.000 0.408 73 L N 0.736 121.857 121.223 -0.171 0.000 2.350 73 L HA 0.129 4.469 4.340 0.000 0.000 0.275 73 L C 1.172 178.016 176.870 -0.043 0.000 1.099 73 L CA -0.038 54.714 54.840 -0.147 0.000 0.808 73 L CB 1.379 43.289 42.059 -0.248 0.000 1.149 73 L HN 0.003 nan 8.230 nan 0.000 0.442 74 K N 2.120 122.546 120.400 0.044 0.000 2.273 74 K HA 0.157 4.477 4.320 0.000 0.000 0.206 74 K C -0.884 175.864 176.600 0.248 0.000 1.072 74 K CA 0.374 56.728 56.287 0.111 0.000 0.953 74 K CB 0.477 33.038 32.500 0.102 0.000 1.043 74 K HN 0.464 nan 8.250 nan 0.000 0.477 75 Y N -0.842 119.545 120.300 0.145 0.000 2.717 75 Y HA 0.273 4.823 4.550 0.000 0.000 0.345 75 Y C -2.949 173.109 175.900 0.262 0.000 1.187 75 Y CA -2.302 55.906 58.100 0.181 0.000 1.128 75 Y CB 1.252 39.768 38.460 0.094 0.000 1.360 75 Y HN -0.082 nan 8.280 nan 0.000 0.467 76 P HA 0.172 nan 4.420 nan 0.000 0.269 76 P C -1.140 175.916 177.300 -0.407 0.000 1.209 76 P CA 0.050 62.788 63.100 -0.603 0.000 0.776 76 P CB 0.825 32.087 31.700 -0.729 0.000 0.876 77 L N 3.764 124.799 121.223 -0.314 0.000 2.272 77 L HA 0.431 4.771 4.340 0.000 0.000 0.289 77 L C -0.097 176.682 176.870 -0.151 0.000 1.032 77 L CA 0.114 54.872 54.840 -0.136 0.000 0.810 77 L CB 0.589 42.569 42.059 -0.132 0.000 1.205 77 L HN 0.392 nan 8.230 nan 0.000 0.422 78 T N 1.237 115.761 114.554 -0.052 0.000 2.770 78 T HA 0.854 5.204 4.350 0.000 0.000 0.283 78 T C -0.127 174.565 174.700 -0.014 0.000 0.988 78 T CA -0.124 61.947 62.100 -0.048 0.000 0.957 78 T CB 1.206 70.067 68.868 -0.012 0.000 0.930 78 T HN 0.819 nan 8.240 nan 0.000 0.443 79 T N -0.305 114.236 114.554 -0.021 0.000 2.739 79 T HA 0.427 4.777 4.350 0.000 0.000 0.303 79 T C 1.009 175.706 174.700 -0.005 0.000 1.389 79 T CA -0.621 61.478 62.100 -0.003 0.000 1.001 79 T CB 1.615 70.487 68.868 0.008 0.000 1.436 79 T HN 0.516 nan 8.240 nan 0.000 0.500 80 E N 1.451 121.652 120.200 0.002 0.000 2.070 80 E HA -0.156 4.194 4.350 0.000 0.000 0.197 80 E C 1.816 178.417 176.600 0.002 0.000 1.004 80 E CA 2.190 58.590 56.400 -0.000 0.000 0.805 80 E CB -1.192 28.509 29.700 0.002 0.000 0.744 80 E HN 0.503 nan 8.360 nan 0.000 0.451 81 S N 1.307 117.015 115.700 0.013 0.000 2.383 81 S HA 0.049 4.519 4.470 0.000 0.000 0.227 81 S C 2.096 176.715 174.600 0.032 0.000 1.026 81 S CA 1.106 59.320 58.200 0.024 0.000 0.981 81 S CB -0.286 62.940 63.200 0.043 0.000 0.818 81 S HN 0.582 nan 8.310 nan 0.000 0.472 82 A N 1.505 124.340 122.820 0.025 0.000 1.969 82 A HA -0.006 4.314 4.320 0.000 0.000 0.218 82 A C 2.053 179.623 177.584 -0.024 0.000 1.169 82 A CA 1.072 53.113 52.037 0.007 0.000 0.635 82 A CB -0.409 18.560 19.000 -0.051 0.000 0.810 82 A HN 0.345 nan 8.150 nan 0.000 0.445 83 M N -0.099 119.486 119.600 -0.025 0.000 2.132 83 M HA -0.072 4.408 4.480 0.000 0.000 0.263 83 M C 1.840 178.126 176.300 -0.024 0.000 1.065 83 M CA 1.468 56.749 55.300 -0.032 0.000 1.122 83 M CB -1.142 31.442 32.600 -0.027 0.000 1.365 83 M HN 0.388 nan 8.290 nan 0.000 0.411 84 K N -0.110 120.282 120.400 -0.014 0.000 2.148 84 K HA -0.102 4.218 4.320 0.000 0.000 0.204 84 K C 2.035 178.627 176.600 -0.015 0.000 1.050 84 K CA 0.739 57.017 56.287 -0.014 0.000 0.942 84 K CB 0.003 32.496 32.500 -0.012 0.000 0.724 84 K HN 0.158 nan 8.250 nan 0.000 0.446 85 K N 1.024 121.420 120.400 -0.007 0.000 2.155 85 K HA -0.052 4.268 4.320 0.000 0.000 0.203 85 K C 2.054 178.649 176.600 -0.008 0.000 1.052 85 K CA 0.794 57.080 56.287 -0.001 0.000 0.948 85 K CB -0.186 32.335 32.500 0.036 0.000 0.728 85 K HN 0.230 nan 8.250 nan 0.000 0.448 86 I N 0.867 121.423 120.570 -0.025 0.000 2.233 86 I HA -0.208 3.962 4.170 0.000 0.000 0.243 86 I C 2.439 178.536 176.117 -0.034 0.000 1.093 86 I CA 1.375 62.651 61.300 -0.040 0.000 1.380 86 I CB 0.122 38.081 38.000 -0.069 0.000 1.067 86 I HN 0.123 nan 8.210 nan 0.000 0.413 87 E N 0.757 120.938 120.200 -0.031 0.000 2.051 87 E HA -0.214 4.136 4.350 0.000 0.000 0.189 87 E C 1.256 177.843 176.600 -0.023 0.000 0.979 87 E CA 1.760 58.142 56.400 -0.029 0.000 0.803 87 E CB 0.092 29.776 29.700 -0.026 0.000 0.761 87 E HN 0.569 nan 8.360 nan 0.000 0.451 88 D N -0.720 119.668 120.400 -0.019 0.000 2.392 88 D HA 0.004 4.644 4.640 0.000 0.000 0.206 88 D C 1.052 177.344 176.300 -0.014 0.000 1.046 88 D CA 0.222 54.212 54.000 -0.016 0.000 0.865 88 D CB 0.353 41.143 40.800 -0.017 0.000 0.969 88 D HN -0.004 nan 8.370 nan 0.000 0.509 89 N N 0.138 118.831 118.700 -0.012 0.000 2.116 89 N HA -0.010 4.730 4.740 0.000 0.000 0.230 89 N C -0.018 175.493 175.510 0.002 0.000 1.326 89 N CA 0.545 53.591 53.050 -0.007 0.000 0.867 89 N CB 0.013 38.493 38.487 -0.011 0.000 1.174 89 N HN 0.110 nan 8.380 nan 0.000 0.506 90 N N -1.320 117.379 118.700 -0.003 0.000 2.965 90 N HA -0.222 4.518 4.740 0.000 0.000 0.232 90 N C -0.703 174.819 175.510 0.020 0.000 0.913 90 N CA 1.793 54.845 53.050 0.004 0.000 0.981 90 N CB -1.976 36.518 38.487 0.011 0.000 1.077 90 N HN 0.243 nan 8.380 nan 0.000 0.589 91 T N -1.167 113.399 114.554 0.020 0.000 2.847 91 T HA 0.628 4.978 4.350 0.000 0.000 0.279 91 T C 0.335 175.031 174.700 -0.007 0.000 0.984 91 T CA -0.673 61.448 62.100 0.035 0.000 0.988 91 T CB 1.619 70.524 68.868 0.062 0.000 1.040 91 T HN 0.271 nan 8.240 nan 0.000 0.528 92 L N 0.784 121.993 121.223 -0.024 0.000 2.362 92 L HA 0.690 5.030 4.340 0.000 0.000 0.271 92 L C -0.868 175.848 176.870 -0.256 0.000 1.002 92 L CA -1.354 53.371 54.840 -0.190 0.000 0.818 92 L CB 2.352 44.296 42.059 -0.191 0.000 1.298 92 L HN 0.480 nan 8.230 nan 0.000 0.420 93 V N 2.445 122.062 119.914 -0.495 0.000 2.495 93 V HA 0.542 4.662 4.120 0.000 0.000 0.298 93 V C -0.757 174.923 176.094 -0.689 0.000 1.031 93 V CA -0.438 61.595 62.300 -0.446 0.000 0.871 93 V CB 1.766 33.391 31.823 -0.330 0.000 0.988 93 V HN 0.425 nan 8.190 nan 0.000 0.432 94 F N 3.587 123.423 119.950 -0.190 0.000 2.603 94 F HA 0.634 5.161 4.527 0.000 0.000 0.317 94 F C -0.304 175.424 175.800 -0.121 0.000 1.066 94 F CA -1.015 56.904 58.000 -0.136 0.000 0.941 94 F CB 1.861 40.807 39.000 -0.090 0.000 1.291 94 F HN 0.159 nan 8.300 nan 0.000 0.472 95 I N 3.545 124.214 120.570 0.165 0.000 2.336 95 I HA 0.542 4.712 4.170 0.000 0.000 0.292 95 I C -0.245 175.926 176.117 0.090 0.000 0.991 95 I CA -0.663 60.694 61.300 0.094 0.000 1.227 95 I CB 0.952 39.021 38.000 0.114 0.000 1.366 95 I HN 0.392 nan 8.210 nan 0.000 0.466 96 V N 2.796 122.729 119.914 0.033 0.000 3.160 96 V HA 0.693 4.813 4.120 0.000 0.000 0.310 96 V C -0.634 175.443 176.094 -0.029 0.000 1.181 96 V CA -1.006 61.283 62.300 -0.018 0.000 1.047 96 V CB 2.158 33.956 31.823 -0.042 0.000 1.068 96 V HN 0.619 nan 8.190 nan 0.000 0.441 97 D N 0.390 120.739 120.400 -0.086 0.000 2.478 97 D HA 0.281 4.922 4.640 0.000 0.000 0.269 97 D C 1.226 177.528 176.300 0.003 0.000 1.232 97 D CA -0.550 53.435 54.000 -0.025 0.000 1.059 97 D CB 1.062 41.873 40.800 0.018 0.000 1.104 97 D HN 0.640 nan 8.370 nan 0.000 0.566 98 L N -0.998 120.254 121.223 0.048 0.000 2.042 98 L HA -0.144 4.196 4.340 0.000 0.000 0.210 98 L C 1.615 178.515 176.870 0.051 0.000 1.076 98 L CA 1.444 56.313 54.840 0.048 0.000 0.749 98 L CB 0.010 42.104 42.059 0.058 0.000 0.893 98 L HN 0.210 nan 8.230 nan 0.000 0.432 99 K N -0.103 120.348 120.400 0.085 0.000 2.576 99 K HA 0.165 4.485 4.320 0.000 0.000 0.209 99 K C 1.297 177.937 176.600 0.067 0.000 1.049 99 K CA 0.531 56.871 56.287 0.088 0.000 1.140 99 K CB 0.545 33.121 32.500 0.127 0.000 0.871 99 K HN 0.328 nan 8.250 nan 0.000 0.479 100 A N 1.433 124.255 122.820 0.003 0.000 1.940 100 A HA -0.141 4.179 4.320 0.000 0.000 0.219 100 A C 0.343 177.921 177.584 -0.011 0.000 1.176 100 A CA 1.146 53.155 52.037 -0.047 0.000 0.631 100 A CB -0.658 18.287 19.000 -0.091 0.000 0.814 100 A HN 0.645 nan 8.150 nan 0.000 0.446 101 D N -0.524 119.879 120.400 0.005 0.000 2.860 101 D HA -0.164 4.476 4.640 0.000 0.000 0.210 101 D C 0.421 176.725 176.300 0.007 0.000 1.139 101 D CA 0.773 54.778 54.000 0.008 0.000 0.821 101 D CB 0.398 41.208 40.800 0.018 0.000 1.196 101 D HN 0.118 nan 8.370 nan 0.000 0.522 102 K N 0.842 121.247 120.400 0.007 0.000 2.209 102 K HA -0.135 4.185 4.320 0.000 0.000 0.204 102 K C 1.927 178.525 176.600 -0.002 0.000 1.048 102 K CA 0.795 57.086 56.287 0.007 0.000 0.940 102 K CB -0.105 32.405 32.500 0.017 0.000 0.729 102 K HN 0.344 nan 8.250 nan 0.000 0.451 103 K N 1.235 121.633 120.400 -0.003 0.000 2.032 103 K HA -0.170 4.150 4.320 0.000 0.000 0.209 103 K C 1.518 178.105 176.600 -0.021 0.000 1.048 103 K CA 1.528 57.810 56.287 -0.009 0.000 0.927 103 K CB 0.037 32.534 32.500 -0.004 0.000 0.712 103 K HN 0.028 nan 8.250 nan 0.000 0.441 104 K N 0.532 120.917 120.400 -0.025 0.000 2.147 104 K HA -0.086 4.234 4.320 0.000 0.000 0.205 104 K C 2.293 178.854 176.600 -0.066 0.000 1.049 104 K CA 0.995 57.256 56.287 -0.043 0.000 0.936 104 K CB -0.235 32.237 32.500 -0.046 0.000 0.722 104 K HN 0.278 nan 8.250 nan 0.000 0.446 105 I N 1.178 121.712 120.570 -0.059 0.000 2.252 105 I HA -0.257 3.913 4.170 0.000 0.000 0.245 105 I C 2.658 178.732 176.117 -0.071 0.000 1.102 105 I CA 1.142 62.396 61.300 -0.075 0.000 1.385 105 I CB -0.229 37.745 38.000 -0.044 0.000 1.064 105 I HN 0.146 nan 8.210 nan 0.000 0.414 106 K N 1.383 121.757 120.400 -0.042 0.000 2.057 106 K HA -0.183 4.137 4.320 0.000 0.000 0.207 106 K C 2.197 178.767 176.600 -0.052 0.000 1.049 106 K CA 1.516 57.781 56.287 -0.036 0.000 0.931 106 K CB -0.073 32.415 32.500 -0.021 0.000 0.714 106 K HN 0.293 nan 8.250 nan 0.000 0.440 107 A N 1.092 123.881 122.820 -0.052 0.000 1.854 107 A HA -0.034 4.286 4.320 0.000 0.000 0.214 107 A C 2.363 179.904 177.584 -0.072 0.000 1.192 107 A CA 1.676 53.680 52.037 -0.054 0.000 0.611 107 A CB -0.948 18.025 19.000 -0.046 0.000 0.832 107 A HN 0.458 nan 8.150 nan 0.000 0.442 108 A N -0.549 122.216 122.820 -0.093 0.000 1.892 108 A HA -0.128 4.192 4.320 0.000 0.000 0.218 108 A C 2.366 179.870 177.584 -0.133 0.000 1.188 108 A CA 2.107 54.071 52.037 -0.122 0.000 0.631 108 A CB -1.281 17.627 19.000 -0.155 0.000 0.822 108 A HN 0.897 nan 8.150 nan 0.000 0.447 109 V N 0.122 119.954 119.914 -0.137 0.000 2.332 109 V HA -0.247 3.873 4.120 0.000 0.000 0.248 109 V C 2.482 178.569 176.094 -0.012 0.000 1.055 109 V CA 2.820 65.061 62.300 -0.099 0.000 1.038 109 V CB -0.513 31.246 31.823 -0.106 0.000 0.651 109 V HN 0.613 nan 8.190 nan 0.000 0.450 110 K N 0.354 120.722 120.400 -0.054 0.000 1.985 110 K HA -0.203 4.117 4.320 0.000 0.000 0.210 110 K C 2.191 178.763 176.600 -0.046 0.000 1.047 110 K CA 2.107 58.358 56.287 -0.061 0.000 0.932 110 K CB -0.393 32.066 32.500 -0.067 0.000 0.716 110 K HN 0.493 nan 8.250 nan 0.000 0.439 111 K N 0.156 120.519 120.400 -0.062 0.000 2.362 111 K HA -0.083 4.237 4.320 0.000 0.000 0.200 111 K C 2.064 178.604 176.600 -0.099 0.000 1.046 111 K CA 1.007 57.253 56.287 -0.068 0.000 0.952 111 K CB -0.027 32.431 32.500 -0.071 0.000 0.753 111 K HN 0.236 nan 8.250 nan 0.000 0.466 112 M N -0.858 118.657 119.600 -0.142 0.000 2.394 112 M HA -0.046 4.435 4.480 0.000 0.000 0.266 112 M C 0.537 176.601 176.300 -0.393 0.000 1.098 112 M CA 1.477 56.592 55.300 -0.308 0.000 1.149 112 M CB 0.521 32.848 32.600 -0.455 0.000 1.369 112 M HN 0.063 nan 8.290 nan 0.000 0.450 113 Y N -0.308 119.975 120.300 -0.029 0.000 2.527 113 Y HA 0.208 4.758 4.550 0.000 0.000 0.247 113 Y C -0.588 175.331 175.900 0.032 0.000 1.138 113 Y CA -0.649 57.471 58.100 0.033 0.000 1.228 113 Y CB 0.668 39.187 38.460 0.098 0.000 1.252 113 Y HN 0.230 nan 8.280 nan 0.000 0.531 114 D N 1.677 122.128 120.400 0.084 0.000 2.848 114 D HA -0.147 4.493 4.640 0.000 0.000 0.245 114 D C -0.587 175.724 176.300 0.018 0.000 1.122 114 D CA 0.983 55.010 54.000 0.046 0.000 0.769 114 D CB -0.931 39.911 40.800 0.070 0.000 1.025 114 D HN 0.362 nan 8.370 nan 0.000 0.423 115 I N -3.076 117.402 120.570 -0.152 0.000 3.354 115 I HA 0.746 4.916 4.170 0.000 0.000 0.316 115 I C -0.991 174.935 176.117 -0.318 0.000 1.182 115 I CA -1.063 59.961 61.300 -0.461 0.000 0.942 115 I CB 1.977 39.235 38.000 -1.237 0.000 1.299 115 I HN -0.104 nan 8.210 nan 0.000 0.473 116 Q N 2.097 121.715 119.800 -0.302 0.000 2.341 116 Q HA 0.747 5.087 4.340 0.000 0.000 0.268 116 Q C -1.149 174.775 176.000 -0.128 0.000 1.013 116 Q CA -0.333 55.389 55.803 -0.135 0.000 0.798 116 Q CB 1.648 30.362 28.738 -0.039 0.000 1.253 116 Q HN 0.885 nan 8.270 nan 0.000 0.457 117 A N 4.057 126.819 122.820 -0.096 0.000 2.320 117 A HA 0.407 4.727 4.320 0.000 0.000 0.287 117 A C 0.328 177.899 177.584 -0.021 0.000 1.181 117 A CA -0.417 51.587 52.037 -0.056 0.000 0.831 117 A CB 0.749 19.723 19.000 -0.043 0.000 1.102 117 A HN 0.845 nan 8.150 nan 0.000 0.513 118 K N 1.142 121.542 120.400 -0.001 0.000 2.202 118 K HA 0.100 4.420 4.320 0.000 0.000 0.201 118 K C 0.233 176.841 176.600 0.013 0.000 1.051 118 K CA 1.416 57.708 56.287 0.009 0.000 0.977 118 K CB 0.109 32.620 32.500 0.017 0.000 0.792 118 K HN 0.776 nan 8.250 nan 0.000 0.469 119 K N -2.006 118.407 120.400 0.022 0.000 2.579 119 K HA 0.528 4.848 4.320 0.000 0.000 0.284 119 K C -1.541 175.085 176.600 0.043 0.000 0.990 119 K CA -0.974 55.329 56.287 0.028 0.000 0.880 119 K CB 1.894 34.410 32.500 0.027 0.000 1.488 119 K HN -0.211 nan 8.250 nan 0.000 0.425 120 V N 0.984 120.926 119.914 0.047 0.000 2.760 120 V HA 0.556 4.676 4.120 0.000 0.000 0.309 120 V C -1.366 174.776 176.094 0.080 0.000 1.077 120 V CA -0.683 61.657 62.300 0.068 0.000 0.910 120 V CB 1.970 33.822 31.823 0.049 0.000 1.008 120 V HN 0.891 nan 8.190 nan 0.000 0.424 121 N N 1.555 120.333 118.700 0.130 0.000 2.284 121 N HA 0.723 5.463 4.740 0.000 0.000 0.300 121 N C -0.964 174.658 175.510 0.186 0.000 1.047 121 N CA -0.109 53.028 53.050 0.145 0.000 0.821 121 N CB 2.283 40.862 38.487 0.153 0.000 1.337 121 N HN 0.704 nan 8.380 nan 0.000 0.482 122 T N 2.287 116.922 114.554 0.134 0.000 2.893 122 T HA 0.669 5.020 4.350 0.000 0.000 0.291 122 T C -1.395 173.369 174.700 0.107 0.000 1.028 122 T CA -0.363 61.797 62.100 0.100 0.000 0.995 122 T CB 0.986 69.889 68.868 0.058 0.000 1.051 122 T HN 0.258 nan 8.240 nan 0.000 0.470 123 L N 2.666 123.941 121.223 0.088 0.000 2.455 123 L HA 0.592 4.932 4.340 0.000 0.000 0.264 123 L C -0.746 176.154 176.870 0.049 0.000 0.968 123 L CA -0.706 54.184 54.840 0.083 0.000 0.827 123 L CB 1.760 43.898 42.059 0.132 0.000 1.317 123 L HN 0.704 nan 8.230 nan 0.000 0.407 124 I N 1.748 122.343 120.570 0.043 0.000 2.256 124 I HA 0.686 4.856 4.170 0.000 0.000 0.294 124 I C 0.315 176.453 176.117 0.036 0.000 1.127 124 I CA 0.087 61.407 61.300 0.034 0.000 1.247 124 I CB -0.034 37.985 38.000 0.032 0.000 1.460 124 I HN 0.636 nan 8.210 nan 0.000 0.511 125 R N 2.306 122.827 120.500 0.035 0.000 4.140 125 R HA -0.104 4.236 4.340 0.000 0.000 0.275 125 R C -2.394 173.925 176.300 0.032 0.000 0.241 125 R CA -0.115 56.003 56.100 0.030 0.000 0.947 125 R CB -2.484 27.831 30.300 0.025 0.000 1.110 125 R HN 0.595 nan 8.270 nan 0.000 0.506 126 P HA 0.489 nan 4.420 nan 0.000 0.288 126 P C -0.253 177.061 177.300 0.022 0.000 1.267 126 P CA 0.167 63.280 63.100 0.023 0.000 0.815 126 P CB 1.150 32.862 31.700 0.020 0.000 0.989 127 D N 0.175 120.587 120.400 0.021 0.000 1.490 127 D HA 0.023 4.663 4.640 0.000 0.000 0.826 127 D C 0.968 177.280 176.300 0.021 0.000 0.451 127 D CA 1.095 55.107 54.000 0.021 0.000 1.354 127 D CB -0.509 40.304 40.800 0.022 0.000 1.048 127 D HN 0.579 nan 8.370 nan 0.000 0.389 128 G N 1.327 110.141 108.800 0.023 0.000 2.159 128 G HA2 -0.206 3.754 3.960 0.000 0.000 0.227 128 G HA3 -0.206 3.754 3.960 0.000 0.000 0.227 128 G C 0.462 175.379 174.900 0.029 0.000 0.986 128 G CA 0.872 45.986 45.100 0.025 0.000 0.651 128 G HN 0.452 nan 8.290 nan 0.000 0.523 129 K N -0.542 119.874 120.400 0.028 0.000 2.092 129 K HA 0.872 5.192 4.320 0.000 0.000 0.256 129 K C 0.096 176.712 176.600 0.025 0.000 1.041 129 K CA -0.584 55.721 56.287 0.030 0.000 1.070 129 K CB 0.673 33.192 32.500 0.032 0.000 1.707 129 K HN 0.083 nan 8.250 nan 0.000 0.750 130 K N 0.994 121.405 120.400 0.019 0.000 2.527 130 K HA 0.378 4.699 4.320 0.000 0.000 0.260 130 K C -1.554 175.041 176.600 -0.008 0.000 0.937 130 K CA -0.456 55.838 56.287 0.011 0.000 0.826 130 K CB 1.699 34.207 32.500 0.015 0.000 1.359 130 K HN 0.424 nan 8.250 nan 0.000 0.434 131 K N 1.120 121.500 120.400 -0.035 0.000 2.270 131 K HA 0.647 4.967 4.320 0.000 0.000 0.255 131 K C -1.200 175.307 176.600 -0.155 0.000 0.936 131 K CA -0.750 55.463 56.287 -0.123 0.000 0.809 131 K CB 2.023 34.392 32.500 -0.218 0.000 1.131 131 K HN 0.634 nan 8.250 nan 0.000 0.427 132 A N 3.036 125.747 122.820 -0.182 0.000 2.343 132 A HA 0.508 4.828 4.320 0.000 0.000 0.308 132 A C -1.634 175.838 177.584 -0.187 0.000 1.092 132 A CA -0.595 51.385 52.037 -0.094 0.000 0.751 132 A CB 0.416 19.433 19.000 0.028 0.000 1.203 132 A HN 0.686 nan 8.150 nan 0.000 0.452 133 Y N 1.876 122.204 120.300 0.047 0.000 2.385 133 Y HA 0.461 5.011 4.550 0.000 0.000 0.341 133 Y C 0.008 175.933 175.900 0.042 0.000 0.965 133 Y CA -0.405 57.709 58.100 0.024 0.000 1.180 133 Y CB 1.706 40.169 38.460 0.006 0.000 1.139 133 Y HN 0.379 nan 8.280 nan 0.000 0.502 134 V N 4.579 124.591 119.914 0.163 0.000 2.384 134 V HA 0.428 4.548 4.120 0.000 0.000 0.287 134 V C -0.417 175.739 176.094 0.104 0.000 1.020 134 V CA -1.114 61.266 62.300 0.134 0.000 0.850 134 V CB 1.465 33.390 31.823 0.170 0.000 0.987 134 V HN 0.510 nan 8.190 nan 0.000 0.436 135 K N 4.228 124.675 120.400 0.079 0.000 2.182 135 K HA 0.779 5.099 4.320 0.000 0.000 0.262 135 K C -0.814 175.819 176.600 0.055 0.000 0.957 135 K CA -0.238 56.088 56.287 0.064 0.000 0.842 135 K CB 1.667 34.196 32.500 0.047 0.000 1.099 135 K HN 0.542 nan 8.250 nan 0.000 0.438 136 L N 0.711 121.979 121.223 0.075 0.000 2.335 136 L HA 0.567 4.907 4.340 0.000 0.000 0.268 136 L C 0.368 177.293 176.870 0.091 0.000 1.016 136 L CA -1.191 53.698 54.840 0.081 0.000 0.805 136 L CB 1.592 43.785 42.059 0.223 0.000 1.311 136 L HN 0.695 nan 8.230 nan 0.000 0.456 137 T N -2.886 111.729 114.554 0.101 0.000 2.860 137 T HA 0.157 4.507 4.350 0.000 0.000 0.299 137 T C -1.935 172.830 174.700 0.108 0.000 1.045 137 T CA -1.445 60.709 62.100 0.089 0.000 1.071 137 T CB 0.715 69.630 68.868 0.078 0.000 0.985 137 T HN 0.364 nan 8.240 nan 0.000 0.537 138 P HA -0.149 nan 4.420 nan 0.000 0.216 138 P C 1.273 178.599 177.300 0.044 0.000 1.150 138 P CA 1.304 64.431 63.100 0.046 0.000 0.843 138 P CB -0.008 31.709 31.700 0.027 0.000 0.787 139 D N -1.934 118.502 120.400 0.060 0.000 2.289 139 D HA -0.176 4.464 4.640 0.000 0.000 0.207 139 D C 1.967 178.299 176.300 0.053 0.000 0.966 139 D CA 0.456 54.484 54.000 0.045 0.000 0.868 139 D CB -1.096 39.729 40.800 0.043 0.000 0.943 139 D HN 0.144 nan 8.370 nan 0.000 0.514 140 Y N 2.586 122.890 120.300 0.007 0.000 2.145 140 Y HA -0.135 4.416 4.550 0.000 0.000 0.286 140 Y C 0.550 176.452 175.900 0.002 0.000 1.145 140 Y CA 1.080 59.185 58.100 0.009 0.000 1.148 140 Y CB -0.729 37.738 38.460 0.013 0.000 0.981 140 Y HN -0.075 nan 8.280 nan 0.000 0.507 141 D N 0.519 120.853 120.400 -0.110 0.000 5.698 141 D HA -0.227 4.413 4.640 0.000 0.000 0.147 141 D C 1.126 177.284 176.300 -0.236 0.000 1.063 141 D CA 0.668 54.589 54.000 -0.132 0.000 0.693 141 D CB 0.509 41.292 40.800 -0.030 0.000 1.316 141 D HN 0.557 nan 8.370 nan 0.000 0.740 142 A N 4.381 127.095 122.820 -0.176 0.000 1.968 142 A HA -0.163 4.157 4.320 0.000 0.000 0.217 142 A C 2.229 179.727 177.584 -0.143 0.000 1.169 142 A CA 1.070 53.018 52.037 -0.148 0.000 0.638 142 A CB -0.337 18.640 19.000 -0.038 0.000 0.812 142 A HN 0.655 nan 8.150 nan 0.000 0.446 143 L N 1.309 122.464 121.223 -0.113 0.000 2.064 143 L HA -0.276 4.064 4.340 0.000 0.000 0.216 143 L C 1.965 178.773 176.870 -0.103 0.000 1.077 143 L CA 2.987 57.770 54.840 -0.095 0.000 0.766 143 L CB -0.656 41.358 42.059 -0.074 0.000 0.890 143 L HN 0.657 nan 8.230 nan 0.000 0.435 144 D N -1.664 118.655 120.400 -0.135 0.000 2.123 144 D HA -0.133 4.507 4.640 0.000 0.000 0.200 144 D C 1.993 178.230 176.300 -0.105 0.000 0.976 144 D CA 1.514 55.443 54.000 -0.117 0.000 0.831 144 D CB -0.976 39.744 40.800 -0.133 0.000 0.974 144 D HN 0.278 nan 8.370 nan 0.000 0.469 145 V N 1.051 120.868 119.914 -0.162 0.000 2.515 145 V HA -0.108 4.012 4.120 0.000 0.000 0.250 145 V C 2.678 178.728 176.094 -0.073 0.000 1.058 145 V CA 1.729 63.980 62.300 -0.081 0.000 1.064 145 V CB -0.858 30.914 31.823 -0.086 0.000 0.675 145 V HN 0.406 nan 8.190 nan 0.000 0.461 146 A N -0.075 122.675 122.820 -0.116 0.000 2.072 146 A HA -0.134 4.186 4.320 0.000 0.000 0.216 146 A C 2.009 179.562 177.584 -0.052 0.000 1.156 146 A CA 1.453 53.420 52.037 -0.118 0.000 0.701 146 A CB -0.753 18.156 19.000 -0.152 0.000 0.816 146 A HN 0.609 nan 8.150 nan 0.000 0.458 147 N N -0.372 118.305 118.700 -0.038 0.000 2.396 147 N HA -0.067 4.673 4.740 0.000 0.000 0.180 147 N C 1.296 176.814 175.510 0.013 0.000 1.028 147 N CA 0.800 53.840 53.050 -0.016 0.000 0.893 147 N CB -0.089 38.384 38.487 -0.023 0.000 0.967 147 N HN 0.395 nan 8.380 nan 0.000 0.440 148 K N -0.224 120.198 120.400 0.037 0.000 2.458 148 K HA 0.146 4.466 4.320 0.000 0.000 0.194 148 K C 0.001 176.653 176.600 0.086 0.000 1.024 148 K CA 0.123 56.448 56.287 0.063 0.000 1.108 148 K CB 0.584 33.133 32.500 0.083 0.000 0.846 148 K HN 0.287 nan 8.250 nan 0.000 0.518 149 I N 0.000 120.621 120.570 0.084 0.000 0.000 149 I HA 0.000 4.170 4.170 0.000 0.000 0.000 149 I CA 0.000 61.363 61.300 0.105 0.000 0.000 149 I CB 0.000 38.093 38.000 0.155 0.000 0.000 149 I HN 0.000 nan 8.210 nan 0.000 0.000