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 3g6e_1_I DATA FIRST_RESID 66 DATA SEQUENCE GVPPTAELIK DEAGFETGSG EPQEDFVADL SVDQVKQIAE QKHPDLLSYD DATA SEQUENCE LTNAAKEVVG TCTSLGVTIE 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 66 G HA2 0.000 nan 3.960 nan 0.000 0.000 66 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 66 G C 0.000 174.898 174.900 -0.003 0.000 0.000 66 G CA 0.000 45.099 45.100 -0.001 0.000 0.000 67 V N 4.881 124.792 119.914 -0.005 0.000 2.470 67 V HA 0.377 4.497 4.120 -0.000 0.000 0.276 67 V C -1.163 174.925 176.094 -0.009 0.000 1.040 67 V CA -1.211 61.084 62.300 -0.009 0.000 1.008 67 V CB 0.772 32.586 31.823 -0.015 0.000 0.990 67 V HN 0.375 nan 8.190 nan 0.000 0.477 68 P HA 0.217 nan 4.420 nan 0.000 0.269 68 P C -2.454 174.841 177.300 -0.008 0.000 1.215 68 P CA -0.967 62.130 63.100 -0.006 0.000 0.780 68 P CB -0.182 31.515 31.700 -0.005 0.000 0.898 69 P HA -0.005 nan 4.420 nan 0.000 0.269 69 P C 0.817 178.115 177.300 -0.004 0.000 1.217 69 P CA 0.034 63.131 63.100 -0.004 0.000 0.783 69 P CB 0.229 31.928 31.700 -0.001 0.000 0.898 70 T N 0.984 115.535 114.554 -0.005 0.000 2.746 70 T HA -0.140 4.210 4.350 -0.000 0.000 0.267 70 T C 1.906 176.607 174.700 0.003 0.000 1.039 70 T CA 1.825 63.923 62.100 -0.004 0.000 1.142 70 T CB -0.707 68.158 68.868 -0.005 0.000 0.866 70 T HN 0.543 nan 8.240 nan 0.000 0.444 71 A N 1.628 124.451 122.820 0.005 0.000 2.024 71 A HA -0.153 4.167 4.320 -0.000 0.000 0.220 71 A C 2.193 179.786 177.584 0.015 0.000 1.164 71 A CA 1.485 53.529 52.037 0.011 0.000 0.643 71 A CB -0.445 18.561 19.000 0.010 0.000 0.806 71 A HN 0.602 nan 8.150 nan 0.000 0.451 72 E N -0.531 119.676 120.200 0.011 0.000 2.190 72 E HA 0.066 4.416 4.350 -0.000 0.000 0.191 72 E C 1.663 178.270 176.600 0.013 0.000 0.978 72 E CA 0.337 56.745 56.400 0.013 0.000 0.839 72 E CB -0.134 29.571 29.700 0.008 0.000 0.787 72 E HN 0.600 nan 8.360 nan 0.000 0.473 73 L N 0.815 122.043 121.223 0.008 0.000 2.376 73 L HA -0.078 4.262 4.340 -0.000 0.000 0.219 73 L C 2.095 178.973 176.870 0.012 0.000 1.133 73 L CA 0.620 55.464 54.840 0.005 0.000 0.816 73 L CB -0.130 41.927 42.059 -0.003 0.000 0.933 73 L HN 0.161 nan 8.230 nan 0.000 0.449 74 I N -0.655 119.926 120.570 0.019 0.000 2.480 74 I HA -0.177 3.993 4.170 -0.000 0.000 0.251 74 I C 2.093 178.238 176.117 0.046 0.000 1.124 74 I CA 0.928 62.245 61.300 0.029 0.000 1.444 74 I CB -0.093 37.925 38.000 0.030 0.000 1.098 74 I HN 0.102 nan 8.210 nan 0.000 0.428 75 K N 0.631 121.059 120.400 0.047 0.000 2.439 75 K HA -0.080 4.240 4.320 -0.000 0.000 0.197 75 K C 1.196 177.823 176.600 0.045 0.000 1.041 75 K CA 0.729 57.053 56.287 0.062 0.000 0.970 75 K CB 0.013 32.547 32.500 0.056 0.000 0.773 75 K HN 0.292 nan 8.250 nan 0.000 0.479 76 D N 1.277 121.693 120.400 0.027 0.000 2.149 76 D HA -0.076 4.564 4.640 -0.000 0.000 0.206 76 D C 0.621 176.927 176.300 0.009 0.000 0.967 76 D CA 1.063 55.070 54.000 0.012 0.000 0.848 76 D CB 0.219 41.022 40.800 0.006 0.000 0.998 76 D HN 0.226 nan 8.370 nan 0.000 0.474 77 E N -0.085 120.125 120.200 0.017 0.000 2.336 77 E HA 0.338 4.688 4.350 -0.000 0.000 0.214 77 E C 0.453 177.074 176.600 0.035 0.000 1.144 77 E CA -0.326 56.083 56.400 0.016 0.000 1.294 77 E CB 0.791 30.498 29.700 0.011 0.000 1.263 77 E HN 0.118 nan 8.360 nan 0.000 0.439 78 A N -0.641 122.211 122.820 0.053 0.000 1.937 78 A HA 0.468 4.788 4.320 -0.000 0.000 0.198 78 A C 1.653 179.281 177.584 0.075 0.000 1.635 78 A CA 0.537 52.647 52.037 0.121 0.000 1.111 78 A CB 0.325 19.440 19.000 0.191 0.000 1.165 78 A HN 0.332 nan 8.150 nan 0.000 0.460 79 G N -1.599 107.186 108.800 -0.025 0.000 2.194 79 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.236 79 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.236 79 G C -0.021 174.661 174.900 -0.363 0.000 0.987 79 G CA 0.305 45.271 45.100 -0.223 0.000 0.635 79 G HN 0.481 nan 8.290 nan 0.000 0.520 80 F N 0.339 120.293 119.950 0.007 0.000 2.450 80 F HA 0.723 5.250 4.527 0.000 0.000 0.332 80 F C 1.202 177.007 175.800 0.008 0.000 1.093 80 F CA -0.816 57.190 58.000 0.009 0.000 1.003 80 F CB 1.772 40.781 39.000 0.015 0.000 1.151 80 F HN -0.049 nan 8.300 nan 0.000 0.474 81 E N 0.247 120.564 120.200 0.195 0.000 2.094 81 E HA 0.085 4.435 4.350 -0.000 0.000 0.193 81 E C 0.196 176.856 176.600 0.101 0.000 0.950 81 E CA 0.734 57.200 56.400 0.110 0.000 0.842 81 E CB -0.023 29.717 29.700 0.067 0.000 0.816 81 E HN 0.517 nan 8.360 nan 0.000 0.465 82 T N 0.224 114.840 114.554 0.103 0.000 2.913 82 T HA 0.494 4.844 4.350 -0.000 0.000 0.287 82 T C 0.780 175.510 174.700 0.051 0.000 1.008 82 T CA -0.265 61.874 62.100 0.065 0.000 1.067 82 T CB 1.523 70.422 68.868 0.053 0.000 0.996 82 T HN 0.226 nan 8.240 nan 0.000 0.513 83 G N 1.336 110.149 108.800 0.022 0.000 3.197 83 G HA2 0.498 4.458 3.960 -0.000 0.000 0.167 83 G HA3 0.498 4.458 3.960 -0.000 0.000 0.167 83 G C 0.019 174.904 174.900 -0.025 0.000 1.914 83 G CA 0.129 45.227 45.100 -0.003 0.000 0.956 83 G HN 0.968 nan 8.290 nan 0.000 0.480 84 S N -3.043 112.640 115.700 -0.028 0.000 2.671 84 S HA 0.581 5.051 4.470 -0.000 0.000 0.277 84 S C 0.841 175.421 174.600 -0.034 0.000 1.165 84 S CA 0.239 58.415 58.200 -0.040 0.000 0.822 84 S CB 1.294 64.456 63.200 -0.062 0.000 1.150 84 S HN 0.932 nan 8.310 nan 0.000 0.479 85 G N -0.569 108.209 108.800 -0.038 0.000 2.453 85 G HA2 0.255 4.215 3.960 -0.000 0.000 0.215 85 G HA3 0.255 4.215 3.960 -0.000 0.000 0.215 85 G C 0.009 174.884 174.900 -0.041 0.000 1.147 85 G CA 0.152 45.232 45.100 -0.033 0.000 0.802 85 G HN 0.710 nan 8.290 nan 0.000 0.535 86 E N 0.983 121.148 120.200 -0.058 0.000 2.316 86 E HA 0.229 4.579 4.350 -0.000 0.000 0.254 86 E C -2.700 173.842 176.600 -0.097 0.000 0.902 86 E CA -1.921 54.437 56.400 -0.070 0.000 0.801 86 E CB 2.939 32.594 29.700 -0.074 0.000 1.270 86 E HN 0.104 nan 8.360 nan 0.000 0.414 87 P HA -0.087 nan 4.420 nan 0.000 0.269 87 P C 0.328 177.542 177.300 -0.143 0.000 1.215 87 P CA 0.396 63.441 63.100 -0.091 0.000 0.780 87 P CB 1.477 33.148 31.700 -0.047 0.000 0.898 88 Q N -0.044 119.640 119.800 -0.194 0.000 2.374 88 Q HA -0.311 4.029 4.340 -0.000 0.000 0.154 88 Q C 1.141 176.760 176.000 -0.634 0.000 1.717 88 Q CA 2.268 57.883 55.803 -0.315 0.000 1.142 88 Q CB -1.364 27.302 28.738 -0.120 0.000 1.099 88 Q HN 0.607 nan 8.270 nan 0.000 0.912 89 E N 0.186 120.136 120.200 -0.417 0.000 2.170 89 E HA 0.008 4.358 4.350 -0.000 0.000 0.191 89 E C -0.292 176.052 176.600 -0.427 0.000 0.981 89 E CA 0.900 57.078 56.400 -0.369 0.000 0.830 89 E CB 0.272 29.852 29.700 -0.201 0.000 0.775 89 E HN 0.315 nan 8.360 nan 0.000 0.470 90 D N 0.214 120.373 120.400 -0.400 0.000 2.453 90 D HA 0.177 4.817 4.640 -0.000 0.000 0.238 90 D C -1.023 175.117 176.300 -0.266 0.000 1.088 90 D CA -0.249 53.583 54.000 -0.279 0.000 0.854 90 D CB 0.877 41.586 40.800 -0.151 0.000 1.076 90 D HN -0.036 nan 8.370 nan 0.000 0.533 91 F N 1.574 121.478 119.950 -0.078 0.000 2.420 91 F HA 0.104 4.631 4.527 -0.000 0.000 0.352 91 F C 1.462 177.161 175.800 -0.169 0.000 1.108 91 F CA -0.607 57.332 58.000 -0.102 0.000 1.162 91 F CB 1.368 40.323 39.000 -0.075 0.000 1.118 91 F HN 0.122 nan 8.300 nan 0.000 0.510 92 V N 2.083 121.984 119.914 -0.022 0.000 2.939 92 V HA 0.283 4.403 4.120 -0.000 0.000 0.228 92 V C 0.977 176.733 176.094 -0.564 0.000 1.162 92 V CA 0.391 62.472 62.300 -0.365 0.000 1.222 92 V CB -0.612 30.977 31.823 -0.390 0.000 1.053 92 V HN 0.729 nan 8.190 nan 0.000 0.504 93 A N -0.309 122.315 122.820 -0.327 0.000 2.240 93 A HA 0.548 4.868 4.320 -0.000 0.000 0.292 93 A C -0.576 176.991 177.584 -0.028 0.000 1.121 93 A CA -0.110 51.858 52.037 -0.116 0.000 0.851 93 A CB 0.381 19.406 19.000 0.041 0.000 1.167 93 A HN 0.496 nan 8.150 nan 0.000 0.503 94 D N -0.772 119.656 120.400 0.046 0.000 2.837 94 D HA 0.553 5.193 4.640 -0.000 0.000 0.220 94 D C -1.607 174.703 176.300 0.017 0.000 1.236 94 D CA -0.118 53.882 54.000 0.000 0.000 0.838 94 D CB 1.755 42.556 40.800 0.002 0.000 1.647 94 D HN 0.399 nan 8.370 nan 0.000 0.486 95 L N 0.930 122.145 121.223 -0.013 0.000 2.327 95 L HA 0.490 4.830 4.340 -0.000 0.000 0.258 95 L C 0.529 177.388 176.870 -0.018 0.000 1.024 95 L CA -0.495 54.342 54.840 -0.006 0.000 0.825 95 L CB 2.137 44.193 42.059 -0.005 0.000 1.386 95 L HN 0.469 nan 8.230 nan 0.000 0.417 96 S N -0.501 115.192 115.700 -0.012 0.000 2.721 96 S HA 0.478 4.948 4.470 -0.000 0.000 0.296 96 S C 0.666 175.258 174.600 -0.013 0.000 1.093 96 S CA -0.559 57.633 58.200 -0.015 0.000 0.959 96 S CB 1.283 64.477 63.200 -0.010 0.000 1.301 96 S HN 0.247 nan 8.310 nan 0.000 0.550 97 V N 1.246 121.153 119.914 -0.011 0.000 2.446 97 V HA -0.024 4.096 4.120 -0.000 0.000 0.244 97 V C 1.862 177.953 176.094 -0.005 0.000 1.039 97 V CA 1.679 63.974 62.300 -0.008 0.000 1.045 97 V CB -0.862 30.956 31.823 -0.007 0.000 0.681 97 V HN 0.800 nan 8.190 nan 0.000 0.459 98 D N -0.282 120.116 120.400 -0.005 0.000 2.317 98 D HA -0.103 4.537 4.640 -0.000 0.000 0.211 98 D C 2.140 178.438 176.300 -0.003 0.000 0.966 98 D CA 0.680 54.678 54.000 -0.003 0.000 0.876 98 D CB 0.133 40.932 40.800 -0.002 0.000 0.927 98 D HN 0.510 nan 8.370 nan 0.000 0.519 99 Q N 0.137 119.934 119.800 -0.004 0.000 2.311 99 Q HA -0.022 4.318 4.340 -0.000 0.000 0.203 99 Q C 2.053 178.050 176.000 -0.004 0.000 0.954 99 Q CA 0.442 56.243 55.803 -0.003 0.000 0.885 99 Q CB 0.594 29.332 28.738 -0.001 0.000 0.963 99 Q HN 0.123 nan 8.270 nan 0.000 0.471 100 V N 0.221 120.132 119.914 -0.005 0.000 3.174 100 V HA -0.073 4.047 4.120 -0.000 0.000 0.254 100 V C 1.510 177.598 176.094 -0.009 0.000 1.120 100 V CA 0.996 63.292 62.300 -0.007 0.000 1.114 100 V CB -0.057 31.763 31.823 -0.005 0.000 0.756 100 V HN 0.180 nan 8.190 nan 0.000 0.467 101 K N 0.029 120.425 120.400 -0.007 0.000 2.432 101 K HA -0.028 4.292 4.320 -0.000 0.000 0.196 101 K C 2.012 178.606 176.600 -0.010 0.000 1.038 101 K CA 0.658 56.941 56.287 -0.006 0.000 0.986 101 K CB 0.044 32.544 32.500 -0.000 0.000 0.782 101 K HN 0.540 nan 8.250 nan 0.000 0.485 102 Q N 0.104 119.896 119.800 -0.013 0.000 2.250 102 Q HA 0.086 4.426 4.340 -0.000 0.000 0.200 102 Q C 1.799 177.781 176.000 -0.029 0.000 0.941 102 Q CA 0.664 56.457 55.803 -0.016 0.000 0.872 102 Q CB 0.277 29.008 28.738 -0.011 0.000 0.965 102 Q HN 0.291 nan 8.270 nan 0.000 0.480 103 I N 0.443 120.995 120.570 -0.029 0.000 2.761 103 I HA -0.090 4.080 4.170 -0.000 0.000 0.261 103 I C 2.115 178.194 176.117 -0.064 0.000 1.198 103 I CA 0.487 61.763 61.300 -0.039 0.000 1.482 103 I CB -0.122 37.862 38.000 -0.026 0.000 1.100 103 I HN 0.077 nan 8.210 nan 0.000 0.445 104 A N 0.630 123.414 122.820 -0.059 0.000 2.067 104 A HA -0.090 4.230 4.320 -0.000 0.000 0.217 104 A C 2.132 179.627 177.584 -0.148 0.000 1.156 104 A CA 0.972 52.962 52.037 -0.078 0.000 0.683 104 A CB -0.297 18.683 19.000 -0.035 0.000 0.808 104 A HN 0.400 nan 8.150 nan 0.000 0.455 105 E N -0.380 119.747 120.200 -0.121 0.000 2.216 105 E HA -0.129 4.221 4.350 -0.000 0.000 0.192 105 E C 2.089 178.545 176.600 -0.240 0.000 0.988 105 E CA 0.767 57.085 56.400 -0.137 0.000 0.834 105 E CB -0.076 29.603 29.700 -0.034 0.000 0.772 105 E HN 0.713 nan 8.360 nan 0.000 0.479 106 Q N 0.892 120.580 119.800 -0.186 0.000 2.020 106 Q HA -0.024 4.316 4.340 -0.000 0.000 0.198 106 Q C 0.404 176.283 176.000 -0.202 0.000 0.974 106 Q CA 0.869 56.582 55.803 -0.150 0.000 0.829 106 Q CB 0.063 28.751 28.738 -0.084 0.000 0.894 106 Q HN 0.017 nan 8.270 nan 0.000 0.433 107 K N 1.062 121.322 120.400 -0.233 0.000 2.273 107 K HA 0.132 4.452 4.320 -0.000 0.000 0.287 107 K C -0.052 176.392 176.600 -0.259 0.000 1.089 107 K CA -0.148 56.030 56.287 -0.182 0.000 0.909 107 K CB 0.748 33.185 32.500 -0.105 0.000 1.123 107 K HN 0.209 nan 8.250 nan 0.000 0.473 108 H N 1.621 120.675 119.070 -0.026 0.000 2.408 108 H HA 0.043 4.599 4.556 -0.000 0.000 0.271 108 H C -1.002 174.296 175.328 -0.049 0.000 0.957 108 H CA 0.353 56.379 56.048 -0.037 0.000 1.170 108 H CB -0.156 29.588 29.762 -0.030 0.000 1.458 108 H HN 0.511 nan 8.280 nan 0.000 0.491 109 P HA 0.068 nan 4.420 nan 0.000 0.245 109 P C 0.090 177.389 177.300 -0.001 0.000 1.203 109 P CA 0.774 63.887 63.100 0.022 0.000 0.792 109 P CB 0.527 32.238 31.700 0.018 0.000 0.997 110 D N 0.239 120.637 120.400 -0.003 0.000 2.137 110 D HA 0.022 4.662 4.640 -0.000 0.000 0.202 110 D C 0.876 177.164 176.300 -0.020 0.000 0.970 110 D CA 0.842 54.834 54.000 -0.014 0.000 0.837 110 D CB -0.215 40.574 40.800 -0.019 0.000 0.981 110 D HN 0.183 nan 8.370 nan 0.000 0.475 111 L N 0.828 122.037 121.223 -0.023 0.000 2.357 111 L HA 0.316 4.656 4.340 -0.000 0.000 0.273 111 L C 0.803 177.639 176.870 -0.056 0.000 1.080 111 L CA -0.472 54.350 54.840 -0.029 0.000 0.803 111 L CB 1.588 43.633 42.059 -0.024 0.000 1.174 111 L HN -0.055 nan 8.230 nan 0.000 0.443 112 L N 0.787 121.970 121.223 -0.068 0.000 2.592 112 L HA 0.072 4.412 4.340 -0.000 0.000 0.227 112 L C 0.945 177.686 176.870 -0.216 0.000 1.127 112 L CA -0.040 54.722 54.840 -0.130 0.000 0.884 112 L CB -0.059 41.961 42.059 -0.064 0.000 1.065 112 L HN 0.697 nan 8.230 nan 0.000 0.457 113 S N -1.526 114.107 115.700 -0.112 0.000 2.549 113 S HA 0.116 4.586 4.470 -0.000 0.000 0.279 113 S C 0.566 175.098 174.600 -0.114 0.000 1.321 113 S CA -0.449 57.725 58.200 -0.043 0.000 1.054 113 S CB 0.542 63.761 63.200 0.032 0.000 0.899 113 S HN 0.112 nan 8.310 nan 0.000 0.497 114 Y N 1.395 121.712 120.300 0.030 0.000 2.269 114 Y HA 0.136 4.686 4.550 -0.000 0.000 0.294 114 Y C 0.996 176.912 175.900 0.026 0.000 1.120 114 Y CA 0.509 58.621 58.100 0.021 0.000 1.159 114 Y CB -0.242 38.225 38.460 0.010 0.000 1.024 114 Y HN 0.582 nan 8.280 nan 0.000 0.532 115 D N -1.010 119.505 120.400 0.192 0.000 2.388 115 D HA 0.242 4.882 4.640 -0.000 0.000 0.254 115 D C 0.755 177.114 176.300 0.099 0.000 1.111 115 D CA -0.282 53.790 54.000 0.120 0.000 0.993 115 D CB 1.105 41.962 40.800 0.095 0.000 1.118 115 D HN -0.085 nan 8.370 nan 0.000 0.502 116 L N 0.195 121.469 121.223 0.084 0.000 2.418 116 L HA -0.013 4.327 4.340 -0.000 0.000 0.218 116 L C 1.886 178.786 176.870 0.049 0.000 1.125 116 L CA 0.694 55.579 54.840 0.075 0.000 0.835 116 L CB -0.315 41.788 42.059 0.073 0.000 0.953 116 L HN 0.419 nan 8.230 nan 0.000 0.454 117 T N -0.755 113.827 114.554 0.047 0.000 2.770 117 T HA -0.080 4.270 4.350 -0.000 0.000 0.263 117 T C 1.654 176.375 174.700 0.035 0.000 1.039 117 T CA 1.110 63.232 62.100 0.036 0.000 1.142 117 T CB -0.152 68.736 68.868 0.034 0.000 0.868 117 T HN 0.302 nan 8.240 nan 0.000 0.435 118 N N 1.249 119.977 118.700 0.046 0.000 2.494 118 N HA 0.122 4.862 4.740 -0.000 0.000 0.182 118 N C 1.905 177.435 175.510 0.035 0.000 1.076 118 N CA 0.656 53.733 53.050 0.044 0.000 0.908 118 N CB -0.085 38.440 38.487 0.063 0.000 0.967 118 N HN 0.387 nan 8.380 nan 0.000 0.449 119 A N 0.791 123.631 122.820 0.033 0.000 2.016 119 A HA 0.186 4.506 4.320 -0.000 0.000 0.217 119 A C 2.282 179.867 177.584 0.002 0.000 1.162 119 A CA 1.208 53.254 52.037 0.015 0.000 0.662 119 A CB -0.184 18.826 19.000 0.016 0.000 0.812 119 A HN 0.266 nan 8.150 nan 0.000 0.450 120 A N 0.115 122.939 122.820 0.008 0.000 1.970 120 A HA -0.014 4.306 4.320 -0.000 0.000 0.216 120 A C 1.999 179.586 177.584 0.005 0.000 1.170 120 A CA 1.345 53.384 52.037 0.003 0.000 0.645 120 A CB -0.280 18.724 19.000 0.006 0.000 0.816 120 A HN 0.488 nan 8.150 nan 0.000 0.447 121 K N 0.058 120.464 120.400 0.011 0.000 2.211 121 K HA -0.124 4.196 4.320 -0.000 0.000 0.203 121 K C 1.639 178.245 176.600 0.010 0.000 1.050 121 K CA 1.458 57.752 56.287 0.012 0.000 0.945 121 K CB -0.099 32.412 32.500 0.017 0.000 0.732 121 K HN 0.609 nan 8.250 nan 0.000 0.451 122 E N 0.321 120.526 120.200 0.008 0.000 2.216 122 E HA -0.094 4.256 4.350 -0.000 0.000 0.192 122 E C 1.840 178.441 176.600 0.002 0.000 0.988 122 E CA 0.724 57.127 56.400 0.005 0.000 0.834 122 E CB 0.225 29.926 29.700 0.002 0.000 0.772 122 E HN 0.051 nan 8.360 nan 0.000 0.479 123 V N 0.657 120.570 119.914 -0.001 0.000 2.535 123 V HA -0.140 3.980 4.120 -0.000 0.000 0.246 123 V C 2.168 178.265 176.094 0.004 0.000 1.045 123 V CA 0.932 63.231 62.300 -0.002 0.000 1.058 123 V CB -0.001 31.818 31.823 -0.007 0.000 0.689 123 V HN 0.106 nan 8.190 nan 0.000 0.461 124 V N 1.249 121.167 119.914 0.006 0.000 2.970 124 V HA -0.022 4.098 4.120 -0.000 0.000 0.260 124 V C 2.322 178.425 176.094 0.015 0.000 1.100 124 V CA 1.641 63.947 62.300 0.010 0.000 1.122 124 V CB -1.021 30.808 31.823 0.009 0.000 0.721 124 V HN 0.600 nan 8.190 nan 0.000 0.483 125 G N -0.382 108.425 108.800 0.013 0.000 3.155 125 G HA2 0.029 3.989 3.960 -0.000 0.000 0.213 125 G HA3 0.029 3.989 3.960 -0.000 0.000 0.213 125 G C 1.081 175.989 174.900 0.013 0.000 1.196 125 G CA 1.067 46.175 45.100 0.014 0.000 0.846 125 G HN 0.518 nan 8.290 nan 0.000 0.516 126 T N -1.648 112.915 114.554 0.015 0.000 3.010 126 T HA -0.002 4.348 4.350 -0.000 0.000 0.253 126 T C 2.191 176.904 174.700 0.022 0.000 0.939 126 T CA 0.219 62.328 62.100 0.015 0.000 0.910 126 T CB 0.024 68.899 68.868 0.011 0.000 1.226 126 T HN 0.272 nan 8.240 nan 0.000 0.508 127 C N 2.423 121.738 119.300 0.025 0.000 2.473 127 C HA -0.031 4.429 4.460 -0.000 0.000 0.279 127 C C 2.881 177.904 174.990 0.056 0.000 1.250 127 C CA 1.210 60.248 59.018 0.033 0.000 1.713 127 C CB -1.209 26.545 27.740 0.024 0.000 2.066 127 C HN 0.567 nan 8.230 nan 0.000 0.474 128 T N 1.069 115.660 114.554 0.062 0.000 3.051 128 T HA -0.082 4.268 4.350 -0.000 0.000 0.269 128 T C 1.248 175.997 174.700 0.083 0.000 1.127 128 T CA 1.336 63.498 62.100 0.103 0.000 1.107 128 T CB -0.354 68.567 68.868 0.088 0.000 0.898 128 T HN 0.693 nan 8.240 nan 0.000 0.517 129 S N -0.149 115.579 115.700 0.047 0.000 2.481 129 S HA 0.543 5.013 4.470 -0.000 0.000 0.243 129 S C 0.703 175.313 174.600 0.016 0.000 1.152 129 S CA -0.553 57.661 58.200 0.022 0.000 1.168 129 S CB -0.120 63.088 63.200 0.014 0.000 0.835 129 S HN 0.368 nan 8.310 nan 0.000 0.474 130 L N -0.661 120.580 121.223 0.029 0.000 2.249 130 L HA 0.485 4.825 4.340 -0.000 0.000 0.204 130 L C 1.022 177.906 176.870 0.023 0.000 1.135 130 L CA 0.441 55.293 54.840 0.020 0.000 1.070 130 L CB 0.764 42.839 42.059 0.027 0.000 2.194 130 L HN 0.550 nan 8.230 nan 0.000 0.504 131 G N 0.792 109.644 108.800 0.086 0.000 2.334 131 G HA2 0.033 3.993 3.960 -0.000 0.000 0.222 131 G HA3 0.033 3.993 3.960 -0.000 0.000 0.222 131 G C -0.831 174.218 174.900 0.249 0.000 1.077 131 G CA -0.283 44.921 45.100 0.172 0.000 0.861 131 G HN -0.021 nan 8.290 nan 0.000 0.508 132 V N 1.403 121.431 119.914 0.190 0.000 2.417 132 V HA 0.703 4.823 4.120 -0.000 0.000 0.291 132 V C 0.471 176.515 176.094 -0.083 0.000 1.024 132 V CA -0.363 61.963 62.300 0.044 0.000 0.861 132 V CB 1.552 33.390 31.823 0.025 0.000 0.985 132 V HN 0.327 nan 8.190 nan 0.000 0.436 133 T N 5.930 120.305 114.554 -0.300 0.000 2.867 133 T HA 0.691 5.041 4.350 -0.000 0.000 0.282 133 T C -0.191 174.369 174.700 -0.233 0.000 1.000 133 T CA -0.237 61.570 62.100 -0.489 0.000 1.042 133 T CB 1.350 69.763 68.868 -0.759 0.000 0.973 133 T HN 0.391 nan 8.240 nan 0.000 0.465 134 I N 2.750 123.210 120.570 -0.184 0.000 2.377 134 I HA 0.393 4.563 4.170 -0.000 0.000 0.293 134 I C 0.572 176.631 176.117 -0.096 0.000 0.987 134 I CA -0.778 60.460 61.300 -0.103 0.000 1.185 134 I CB 1.464 39.427 38.000 -0.063 0.000 1.341 134 I HN 0.763 nan 8.210 nan 0.000 0.455 135 E N 0.000 120.159 120.200 -0.069 0.000 2.725 135 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 135 E CA 0.000 56.367 56.400 -0.055 0.000 0.976 135 E CB 0.000 29.671 29.700 -0.049 0.000 0.812 135 E HN 0.000 nan 8.360 nan 0.000 0.440